From 33219e2f6d0e15e0cf42d616457e20d6c37955d7 Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 12:50:02 +0100 Subject: [PATCH 01/14] beta implementation of a vdw_rule to support arithmetic forcefield rule (as supported by the fortran code) --- src/core/nonbonded.cu | 15 +++++++++---- src/core/parse.cu | 34 ++++++++++++++++++++++++++++ src/core/qatoms.cu | 40 ++++++++++++++++++++++++--------- src/core/solvent.cu | 45 ++++++++++++++++++++++++++++++------- src/core/system.h | 1 + src/core/vdw_rules.h | 52 +++++++++++++++++++++++++++++++++++++++++++ 6 files changed, 165 insertions(+), 22 deletions(-) create mode 100644 src/core/vdw_rules.h diff --git a/src/core/nonbonded.cu b/src/core/nonbonded.cu index 9d49dab7..094b699c 100644 --- a/src/core/nonbonded.cu +++ b/src/core/nonbonded.cu @@ -1,5 +1,6 @@ #include "system.h" #include "nonbonded.h" +#include "vdw_rules.h" #include "utils.h" #include @@ -69,8 +70,11 @@ void calc_nonbonded_pp_forces() { ai_bii = bond14 ? ai_type.bii_1_4 : ai_type.bii_normal; aj_bii = bond14 ? aj_type.bii_1_4 : aj_type.bii_normal; - V_a = r6a * r6a * ai_aii * aj_aii; - V_b = r6a * ai_bii * aj_bii; + if (topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } dva = r2a * ( -Vela -12 * V_a + 6 * V_b); dvelocities[i].x -= dva * da.x; @@ -202,8 +206,11 @@ __device__ void calc_pp_dvel_matrix_incr(int row, int pi, int column, int pj, ai_bii = bond14 ? ai_type.bii_1_4 : ai_type.bii_normal; aj_bii = bond14 ? aj_type.bii_1_4 : aj_type.bii_normal; - V_a = r6a * r6a * ai_aii * aj_aii; - V_b = r6a * ai_bii * aj_bii; + if (D_topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } dva = r2a * ( -Vela -12 * V_a + 6 * V_b); patom_a->x = -dva * da.x; diff --git a/src/core/parse.cu b/src/core/parse.cu index c5518223..e46c7d93 100644 --- a/src/core/parse.cu +++ b/src/core/parse.cu @@ -1,5 +1,6 @@ #include "parse.h" #include "system.h" +#include "vdw_rules.h" #include #include @@ -350,6 +351,15 @@ void init_topo(const char *filename) { topo.el14_scale = strtod(file.buffer[6][0], &eptr); topo.coulomb_constant = strtod(file.buffer[7][0], &eptr); + topo.vdw_rule = atoi(file.buffer[8][0]); + #ifdef VERBOSE + printf("read %d into vdw_rule (1=geometric, 2=arithmetic)\n", topo.vdw_rule); + #endif + + if (topo.vdw_rule != VDW_GEOMETRIC && topo.vdw_rule != VDW_ARITHMETIC) { + printf(">>> FATAL: Invalid vdw_rule %d. Must be 1 (geometric) or 2 (arithmetic). Exiting...\n", topo.vdw_rule); + exit(EXIT_FAILURE); + } clean_csv(file); } @@ -879,6 +889,19 @@ void init_catypes(const char* filename) { catypes[i] = catype; } + // Preprocess bii parameters for arithmetic rule: convert ε to √ε + // This matches Fortran md.f90:14747-14752 preprocessing + if (topo.vdw_rule == VDW_ARITHMETIC) { + for (int i = 0; i < n_catypes; i++) { + catypes[i].bii_normal = sqrt(fabs(catypes[i].bii_normal)); + catypes[i].bii_polar = sqrt(fabs(catypes[i].bii_polar)); + catypes[i].bii_1_4 = sqrt(fabs(catypes[i].bii_1_4)); + } + #ifdef VERBOSE + printf("Preprocessed catypes bii parameters for arithmetic vdW rule\n"); + #endif + } + clean_csv(file); } @@ -1054,6 +1077,17 @@ void init_qcatypes(const char*filename) { q_catypes[i].m = strtod(file.buffer[i+1][7], &eptr); } + // Preprocess Bi parameters for arithmetic rule: convert ε to √ε + if (topo.vdw_rule == VDW_ARITHMETIC) { + for (int i = 0; i < n_qcatypes; i++) { + q_catypes[i].Bi = sqrt(fabs(q_catypes[i].Bi)); + q_catypes[i].Bi_14 = sqrt(fabs(q_catypes[i].Bi_14)); + } + #ifdef VERBOSE + printf("Preprocessed q_catypes Bi parameters for arithmetic vdW rule\n"); + #endif + } + clean_csv(file); } diff --git a/src/core/qatoms.cu b/src/core/qatoms.cu index b4a0307e..1bb59750 100644 --- a/src/core/qatoms.cu +++ b/src/core/qatoms.cu @@ -1,6 +1,7 @@ // TODO: Add impropers, bond pairs #include "system.h" #include "qatoms.h" +#include "vdw_rules.h" #include "utils.h" #include #include @@ -57,6 +58,7 @@ void calc_nonbonded_qp_forces() { r6 = r2 * r2 * r2; r2 = 1 / r2; r = sqrt(r2); + double r6inv = r2 * r2 * r2; // 1/r^6 for vdW calculation for (int state = 0; state < n_lambdas; state++) { qi_type = q_catypes[q_atypes[qi + n_qatoms * state].code - 1]; @@ -68,8 +70,11 @@ void calc_nonbonded_qp_forces() { aj_bii = bond14 ? aj_type.bii_1_4 : aj_type.bii_normal; Vel = topo.coulomb_constant * scaling * q_charges[qi + n_qatoms * state].q * ccharges[charges[j].code - 1].charge * r; - V_a = ai_aii * aj_aii / (r6 * r6); - V_b = ai_bii * aj_bii / r6; + if (topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, aj_aii, ai_bii, aj_bii, r6inv, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, aj_aii, ai_bii, aj_bii, r6inv, &V_a, &V_b); + } dv = r2 * (-Vel - (12 * V_a - 6 * V_b)) * lambdas[state]; // Update forces @@ -296,6 +301,7 @@ void calc_nonbonded_qw_forces() { r6O = r2O * r2O * r2O; r2O = 1.0 / r2O; rO = sqrt(r2O); + double r6Oinv = r2O * r2O * r2O; // 1/r^6 for vdW calculation r2H1 = rH1 * rH1; r2H2 = rH2 * rH2; @@ -310,8 +316,11 @@ void calc_nonbonded_qw_forces() { ai_aii = qi_type.Ai; ai_bii = qi_type.Bi; - V_a = ai_aii * A_O / (r6O * r6O); - V_b = ai_bii * B_O / (r6O); + if (topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, A_O, ai_bii, B_O, r6Oinv, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, A_O, ai_bii, B_O, r6Oinv, &V_a, &V_b); + } VelO = topo.coulomb_constant * crg_ow * q_charges[qi + n_qatoms * state].q * rO; VelH1 = topo.coulomb_constant * crg_hw * q_charges[qi + n_qatoms * state].q * rH1; @@ -493,8 +502,11 @@ void calc_nonbonded_qq_forces() { ai_bii = bond14 ? qi_type.Bi_14 : qi_type.Bi; aj_bii = bond14 ? qj_type.Bi_14 : qj_type.Bi; - V_a = r6a * r6a * ai_aii * aj_aii; - V_b = r6a * ai_bii * aj_bii; + if (topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } dva = r2a * ( -Vela -12 * V_a + 6 * V_b) * lambdas[state]; dvelocities[ai].x -= dva * da.x; @@ -760,6 +772,7 @@ __device__ void calc_qw_dvel_matrix_incr(int row, int qi, int column, int n_lamb r6O = r2O * r2O * r2O; r2O = 1.0 / r2O; rO = sqrt(r2O); + double r6Oinv = r2O * r2O * r2O; // 1/r^6 for vdW calculation r2H1 = rH1 * rH1; r2H2 = rH2 * rH2; @@ -775,8 +788,11 @@ __device__ void calc_qw_dvel_matrix_incr(int row, int qi, int column, int n_lamb ai_aii = qi_type.Ai; ai_bii = qi_type.Bi; - V_a = ai_aii * A_O / (r6O * r6O); - V_b = ai_bii * B_O / (r6O); + if (D_topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, A_O, ai_bii, B_O, r6Oinv, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, A_O, ai_bii, B_O, r6Oinv, &V_a, &V_b); + } VelO = D_topo.coulomb_constant * crg_ow * D_qcharges[qi + n_qatoms * state].q * rO; VelH1 = D_topo.coulomb_constant * crg_hw * D_qcharges[qi + n_qatoms * state].q * rH1; @@ -988,6 +1004,7 @@ __device__ void calc_qp_dvel_matrix_incr(int row, int qi, int column, int pj, in r6 = r2 * r2 * r2; r2 = 1 / r2; r = sqrt(r2); + double r6inv = r2 * r2 * r2; // 1/r^6 for vdW calculation for (int state = 0; state < n_lambdas; state++) { qi_type = D_qcatypes[D_qatypes[qi + n_qatoms * state].code - 1]; @@ -999,8 +1016,11 @@ __device__ void calc_qp_dvel_matrix_incr(int row, int qi, int column, int pj, in aj_bii = bond14 ? aj_type.bii_1_4 : aj_type.bii_normal; Vel = D_topo.coulomb_constant * scaling * D_qcharges[qi + n_qatoms * state].q * D_ccharges[D_charges[j].code - 1].charge * r; - V_a = ai_aii * aj_aii / (r6 * r6); - V_b = ai_bii * aj_bii / r6; + if (D_topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, aj_aii, ai_bii, aj_bii, r6inv, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, aj_aii, ai_bii, aj_bii, r6inv, &V_a, &V_b); + } dv = r2 * (-Vel - (12 * V_a - 6 * V_b)) * D_lambdas[state]; // if (state == 0 && qi == 0 && pj == 1) { diff --git a/src/core/solvent.cu b/src/core/solvent.cu index 180152bc..c3b5c708 100644 --- a/src/core/solvent.cu +++ b/src/core/solvent.cu @@ -1,5 +1,6 @@ #include "system.h" #include "solvent.h" +#include "vdw_rules.h" #include "utils.h" #include @@ -40,8 +41,19 @@ void calc_nonbonded_ww_forces() { ccharge_ow = ccharges[charges[n_atoms_solute].code - 1]; ccharge_hw = ccharges[charges[n_atoms_solute+1].code - 1]; - A_OO = pow(catype_ow.aii_normal, 2); - B_OO = pow(catype_ow.bii_normal, 2); + if (topo.vdw_rule == VDW_GEOMETRIC) { + // Geometric: A_OO = sqrt(A) * sqrt(A) = A + A_OO = pow(catype_ow.aii_normal, 2); + B_OO = pow(catype_ow.bii_normal, 2); + } else { + // Arithmetic: R*_OO = R*_O + R*_O = 2*R*_O + double Rstar_OO = 2.0 * catype_ow.aii_normal; + double eps_OO = pow(catype_ow.bii_normal, 2); // sqrt(eps) * sqrt(eps) = eps + double R6_OO = pow(Rstar_OO, 6); + // Pre-compute coefficients for V_a = A_OO * r6^2 and V_b = B_OO * r6 + A_OO = eps_OO * R6_OO * R6_OO; + B_OO = 2.0 * eps_OO * R6_OO; + } crg_ow = ccharge_ow.charge; crg_hw = ccharge_hw.charge; @@ -538,8 +550,19 @@ void calc_nonbonded_ww_forces_host() { ccharge_ow = ccharges[charges[n_atoms_solute].code - 1]; ccharge_hw = ccharges[charges[n_atoms_solute + 1].code - 1]; - A_OO = pow(catype_ow.aii_normal, 2); - B_OO = pow(catype_ow.bii_normal, 2); + if (topo.vdw_rule == VDW_GEOMETRIC) { + // Geometric: A_OO = sqrt(A) * sqrt(A) = A + A_OO = pow(catype_ow.aii_normal, 2); + B_OO = pow(catype_ow.bii_normal, 2); + } else { + // Arithmetic: R*_OO = R*_O + R*_O = 2*R*_O + double Rstar_OO = 2.0 * catype_ow.aii_normal; + double eps_OO = pow(catype_ow.bii_normal, 2); // sqrt(eps) * sqrt(eps) = eps + double R6_OO = pow(Rstar_OO, 6); + // Pre-compute coefficients for V_a = A_OO * r6^2 and V_b = B_OO * r6 + A_OO = eps_OO * R6_OO * R6_OO; + B_OO = 2.0 * eps_OO * R6_OO; + } crg_ow = ccharge_ow.charge; crg_hw = ccharge_hw.charge; @@ -624,8 +647,11 @@ void calc_nonbonded_pw_forces() { ai_bii = ai_type.bii_normal; aj_bii = aj_type.bii_normal; - V_a = r6a * r6a * ai_aii * aj_aii; - V_b = r6a * ai_bii * aj_bii; + if (topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } dva = r2a * ( -Vela -12 * V_a + 6 * V_b); dvelocities[i].x -= dva * da.x; @@ -1190,8 +1216,11 @@ __device__ void calc_pw_dvel_matrix_incr(int row, int pi, int column, int j, int ai_bii = ai_type.bii_normal; aj_bii = aj_type.bii_normal; - V_a = r6a * r6a * ai_aii * aj_aii; - V_b = r6a * ai_bii * aj_bii; + if (D_topo.vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } else { + calc_vdw_arithmetic(ai_aii, aj_aii, ai_bii, aj_bii, r6a, &V_a, &V_b); + } dva = r2a * ( -Vela -12 * V_a + 6 * V_b); diff --git a/src/core/system.h b/src/core/system.h index 4ffbebca..d4b486f3 100644 --- a/src/core/system.h +++ b/src/core/system.h @@ -214,6 +214,7 @@ struct topo_t { coord_t solvent_center; double el14_scale; double coulomb_constant; + int vdw_rule; // 1=geometric, 2=arithmetic }; struct cgrp_t { diff --git a/src/core/vdw_rules.h b/src/core/vdw_rules.h new file mode 100644 index 00000000..1b17b003 --- /dev/null +++ b/src/core/vdw_rules.h @@ -0,0 +1,52 @@ +// Defines vdW combination rules (geometric and arithmetic) and provides +// inline functions for computing vdW energy components for both rules. +#ifndef __VDW_RULES_H__ +#define __VDW_RULES_H__ + +#include + +// Handle CUDA keywords for non-CUDA compilation +#ifndef __CUDACC__ +#define __device__ +#define __host__ +#endif + +#define VDW_GEOMETRIC 1 +#define VDW_ARITHMETIC 2 + +// Geometric rule: A_ij = sqrt(A_i) * sqrt(A_j), B_ij = sqrt(B_i) * sqrt(B_j) +// Energy: V = A_ij * r^-12 - B_ij * r^-6 +// Parameters: ai_aii, aj_aii are sqrt(A_i), sqrt(A_j) +// ai_bii, aj_bii are sqrt(B_i), sqrt(B_j) +// r6 is 1/r^6 +__device__ __host__ inline void calc_vdw_geometric( + double ai_aii, double aj_aii, double ai_bii, double aj_bii, + double r6, double *V_a, double *V_b) +{ + *V_a = r6 * r6 * ai_aii * aj_aii; + *V_b = r6 * ai_bii * aj_bii; +} + +// Arithmetic rule: R*_ij = R*_i + R*_j, eps_ij = sqrt(eps_i * eps_j) +// Energy: V = sqrt(eps_ij) * R6^2 * r^-12 - 2*sqrt(eps_ij) * R6 * r^-6 +// where R6 = (R*_i + R*_j)^6 +// Parameters: For arithmetic rule, the same storage is reused: +// ai_aii, aj_aii store R*_i, R*_j (vdW radius) +// ai_bii, aj_bii store sqrt(eps_i), sqrt(eps_j) (after preprocessing) +// r6 is 1/r^6 +__device__ __host__ inline void calc_vdw_arithmetic( + double Rstar_i, double Rstar_j, double sqrt_eps_i, double sqrt_eps_j, + double r6, double *V_a, double *V_b) +{ + double Rstar_ij = Rstar_i + Rstar_j; // Arithmetic combination + double sqrt_eps_ij = sqrt_eps_i * sqrt_eps_j; // Geometric combination (already sqrt) + + // Compute R6 = (R*_ij)^6 + double R2 = Rstar_ij * Rstar_ij; + double R6 = R2 * R2 * R2; + + *V_a = sqrt_eps_ij * R6 * R6 * r6 * r6; // eps * R^12 * r^-12 + *V_b = 2.0 * sqrt_eps_ij * R6 * r6; // 2 * eps * R^6 * r^-6 +} + +#endif /* __VDW_RULES_H__ */ From d8aa2b314b54a76fa72d3b288917746e47924666 Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 13:13:07 +0100 Subject: [PATCH 02/14] add arithmetic rule support to new cuda kernel --- src/core/cuda/src/CudaNonbondedForce.cu | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/src/core/cuda/src/CudaNonbondedForce.cu b/src/core/cuda/src/CudaNonbondedForce.cu index d326624f..761313f8 100644 --- a/src/core/cuda/src/CudaNonbondedForce.cu +++ b/src/core/cuda/src/CudaNonbondedForce.cu @@ -3,6 +3,7 @@ #include "cuda/include/CudaContext.cuh" #include "cuda/include/CudaNonbondedForce.cuh" #include "system.h" +#include "vdw_rules.h" namespace CudaNonbondedForce { bool is_initialized = false; @@ -45,9 +46,6 @@ __device__ __forceinline__ catype_t shfl_catype(catype_t v, int srcLane, unsigne } __device__ void calculate_unforce_bound( - // const int x_idx, - // const int y_idx, - const coord_t& x, const coord_t& y, @@ -64,6 +62,8 @@ __device__ void calculate_unforce_bound( const double scaling, + const int vdw_rule, + double& evdw, double& ecoul, double& dv) { @@ -79,8 +79,12 @@ __device__ void calculate_unforce_bound( ecoul = scaling * coulomb_constant * x_charge * y_charge * r; - double v_a = r6 * r6 * x_aii * y_aii; - double v_b = r6 * x_bii * y_bii; + double v_a, v_b; + if (vdw_rule == VDW_GEOMETRIC) { + calc_vdw_geometric(x_aii, y_aii, x_bii, y_bii, r6, &v_a, &v_b); + } else { + calc_vdw_arithmetic(x_aii, y_aii, x_bii, y_bii, r6, &v_a, &v_b); + } evdw = v_a - v_b; dv = r2 * (-ecoul - 12.0 * v_a + 6.0 * v_b); } @@ -258,6 +262,7 @@ __global__ void calc_nonbonded_force_kernel( bj_bii, d_topo.coulomb_constant, scaling, + d_topo.vdw_rule, evdw, ecoul, dv); From 92d245a4d9363560d628e2c1324bdba4d938449c Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 14:14:43 +0100 Subject: [PATCH 03/14] add test case for arithmetic vdw rule --- .../AMBER14sb_ejm_31_ejm_42_merged.prm | 2473 ++ test/qgpu/amber_vdw_arithmetic/FEP1.fep | 353 + test/qgpu/amber_vdw_arithmetic/README.md | 80 + .../amber_vdw_arithmetic/compare_energies.py | 177 + .../amber_vdw_arithmetic/compare_energies.sh | 31 + test/qgpu/amber_vdw_arithmetic/dualtop.top | 27376 ++++++++++++++++ test/qgpu/amber_vdw_arithmetic/ejm_31.lib | 90 + .../amber_vdw_arithmetic/ejm_42_renumber.lib | 96 + test/qgpu/amber_vdw_arithmetic/eq1.inp | 71 + test/qgpu/amber_vdw_arithmetic/run_cuda.sh | 57 + test/qgpu/amber_vdw_arithmetic/run_fortran.sh | 39 + 11 files changed, 30843 insertions(+) create mode 100644 test/qgpu/amber_vdw_arithmetic/AMBER14sb_ejm_31_ejm_42_merged.prm create mode 100644 test/qgpu/amber_vdw_arithmetic/FEP1.fep create mode 100644 test/qgpu/amber_vdw_arithmetic/README.md create mode 100644 test/qgpu/amber_vdw_arithmetic/compare_energies.py create mode 100755 test/qgpu/amber_vdw_arithmetic/compare_energies.sh create mode 100644 test/qgpu/amber_vdw_arithmetic/dualtop.top create mode 100644 test/qgpu/amber_vdw_arithmetic/ejm_31.lib create mode 100644 test/qgpu/amber_vdw_arithmetic/ejm_42_renumber.lib create mode 100644 test/qgpu/amber_vdw_arithmetic/eq1.inp create mode 100755 test/qgpu/amber_vdw_arithmetic/run_cuda.sh create mode 100755 test/qgpu/amber_vdw_arithmetic/run_fortran.sh diff --git a/test/qgpu/amber_vdw_arithmetic/AMBER14sb_ejm_31_ejm_42_merged.prm b/test/qgpu/amber_vdw_arithmetic/AMBER14sb_ejm_31_ejm_42_merged.prm new file mode 100644 index 00000000..7f2625d1 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/AMBER14sb_ejm_31_ejm_42_merged.prm @@ -0,0 +1,2473 @@ +*-------------------------------------------------------------------------------- +* +* Q-FF parameters: Amber ff14SB ported from AmberTools16 by M. Purg (October 2016) +* and by D. Araripe (phosaa14SB & lipid21 (POPC) parameters, added in 2024) +* Options section adapted from qamber95.prm +* +* v0.2 +* Minor formatting changes +* v0.1 +* +*-------------------------------------------------------------------------------- +[options] +name Q-Amber14SB +type AMBER +vdw_rule arithmetic !vdW combination rule (geometric or arithmetic) +scale_14 0.8333 ! electrostatic 1-4 scaling factor +switch_atoms off +improper_potential periodic +improper_definition explicit + +[atom_types] +* tac R*1 R*2 epsilon1 R*3 epsilon2&3 mass +2C 1.908 0.0 0.1094 1.908 0.0547 12.01 +3C 1.908 0.0 0.1094 1.908 0.0547 12.01 +Br 2.22 0.0 0.32 2.22 0.16 79.9 +C 1.908 0.0 0.086 1.908 0.043 12.01 +C0 1.7131 0.0 0.459789 1.7131 0.2298945 40.08 +C4 1.908 0.0 0.086 1.908 0.043 12.01 +C5 1.908 0.0 0.086 1.908 0.043 12.01 +C8 1.908 0.0 0.1094 1.908 0.0547 12.01 +CA 1.908 0.0 0.086 1.908 0.043 12.01 +CB 1.908 0.0 0.086 1.908 0.043 12.01 +CC 1.908 0.0 0.086 1.908 0.043 12.01 +CD 1.908 0.0 0.086 1.908 0.043 12.01 +CI 1.908 0.0 0.1094 1.908 0.0547 12.01 +CK 1.908 0.0 0.086 1.908 0.043 12.01 +CM 1.908 0.0 0.086 1.908 0.043 12.01 +CN 1.908 0.0 0.086 1.908 0.043 12.01 +CO 1.908 0.0 0.086 1.908 0.043 12.01 +CP 1.908 0.0 0.086 1.908 0.043 12.01 +CQ 1.908 0.0 0.086 1.908 0.043 12.01 +CR 1.908 0.0 0.086 1.908 0.043 12.01 +CS 1.908 0.0 0.086 1.908 0.043 12.01 +CT 1.908 0.0 0.1094 1.908 0.0547 12.01 +CV 1.908 0.0 0.086 1.908 0.043 12.01 +CW 1.908 0.0 0.086 1.908 0.043 12.01 +CX 1.908 0.0 0.1094 1.908 0.0547 12.01 +CY 1.908 0.0 0.086 1.908 0.043 12.01 +CZ 1.908 0.0 0.086 1.908 0.043 12.01 +Cl 1.948 0.0 0.265 1.948 0.1325 35.45 +Cstar 1.908 0.0 0.086 1.908 0.043 12.01 +EP 0.0 0.0 0.0 0.0 0.0 0.0 +F 1.75 0.0 0.061 1.75 0.0305 19.0 +H 0.6 0.0 0.0157 0.6 0.00785 1.008 +H1 1.387 0.0 0.0157 1.387 0.00785 1.008 +H2 1.287 0.0 0.0157 1.287 0.00785 1.008 +H3 1.187 0.0 0.0157 1.187 0.00785 1.008 +H4 1.409 0.0 0.015 1.409 0.0075 1.008 +H5 1.359 0.0 0.015 1.359 0.0075 1.008 +HA 1.459 0.0 0.015 1.459 0.0075 1.008 +HC 1.487 0.0 0.0157 1.487 0.00785 1.008 +HO 0.0 0.0 0.0 0.0 0.0 1.008 +HP 1.1 0.0 0.0157 1.1 0.00785 1.008 +HS 0.6 0.0 0.0157 0.6 0.00785 1.008 +HW 0.0 0.0 0.0 0.0 0.0 1.008 +HZ 1.459 0.0 0.015 1.459 0.0075 1.008 +I 2.35 0.0 0.4 2.35 0.2 126.9 +MG 0.7926 0.0 0.8947 0.7926 0.44735 24.305 +N 1.824 0.0 0.17 1.824 0.085 14.01 +N2 1.824 0.0 0.17 1.824 0.085 14.01 +N3 1.824 0.0 0.17 1.824 0.085 14.01 +NA 1.824 0.0 0.17 1.824 0.085 14.01 +NB 1.824 0.0 0.17 1.824 0.085 14.01 +NC 1.824 0.0 0.17 1.824 0.085 14.01 +NT 1.824 0.0 0.17 1.824 0.085 14.01 +NY 1.824 0.0 0.17 1.824 0.085 14.01 +Nstar 1.824 0.0 0.17 1.824 0.085 14.01 +O 1.6612 0.0 0.21 1.6612 0.105 16.0 +O2 1.6612 0.0 0.21 1.6612 0.105 16.0 +OH 1.721 0.0 0.2104 1.721 0.1052 16.0 +OS 1.6837 0.0 0.17 1.6837 0.085 16.0 +OW 1.7683 0.0 0.152 1.7683 0.076 16.0 +P 2.1 0.0 0.2 2.1 0.1 30.97 +S 2.0 0.0 0.25 2.0 0.125 32.06 +SH 2.0 0.0 0.25 2.0 0.125 32.06 +Zn 1.1 0.0 0.0125 1.1 0.00625 65.4 +OP 1.7493 0.0 0.2100 1.7493 0.87465 16.0 +OQ 1.8091 0.0 0.2100 1.8091 0.90455 16.0 +OR 1.7718 0.0 0.1700 1.7718 0.8859 16.0 +OT 1.6337 0.0 0.2100 1.6337 0.81685 16.0 +OV 1.6562 0.0 0.1700 1.6562 0.8281 16.0 +OX 1.8401 0.0 0.2100 1.8401 0.92005 16.0 +OZ 1.8626 0.0 0.1700 1.8626 0.9313 16.0 +CG 1.9080 0.0 0.0860 1.9080 0.954 12.01 +SOD 1.47 0.0 0.030383 1.47 0.015191 22.99 +CHL 2.252 0.0 0.602931 2.252 1.126 35.5 +MAG 1.36 0.0 0.010202 1.36 0.68 24.3 +ZIN 1.271 0.0 0.003303 1.271 0.6355 65.4 +cA 1.9080 0.0 0.1094 1.9080 0.9540 12.01 ! POPC +cB 1.9080 0.0 0.0860 1.9080 0.9540 12.01 +cC 1.9080 0.0 0.0860 1.9080 0.9540 12.01 +cD 1.9080 0.0 0.1094 1.9080 0.9540 12.01 +hA 1.4870 0.0 0.0157 1.4870 0.7435 1.01 +hB 1.2500 0.0 0.0070 1.2500 0.6250 1.01 +hE 1.3870 0.0 0.0157 1.3870 0.6935 1.01 +hL 1.4600 0.0 0.0100 1.4600 0.7300 1.01 +hN 0.6000 0.0 0.0157 0.6000 0.3000 1.01 +hO 0.6000 0.0 0.0157 0.6000 0.3000 1.01 +hX 1.1000 0.0 0.0157 1.1000 0.5500 1.01 +nA 1.8240 0.0 0.1700 1.8240 0.9120 14.01 +nN 1.8240 0.0 0.1700 1.8240 0.9120 14.01 +oC 1.6612 0.0 0.2100 1.6612 0.8306 16.00 +oH 1.7210 0.0 0.2104 1.7210 0.8605 16.00 +oO 1.6612 0.0 0.2100 1.6612 0.8306 16.00 +oP 1.6612 0.0 0.2100 1.6612 0.8306 16.00 +oS 1.6837 0.0 0.1700 1.6837 0.8418 16.00 +oT 1.6837 0.0 0.1700 1.6837 0.8418 16.00 +pA 2.1000 0.0 0.2000 2.1000 1.0500 30.97 + +! Ligand vdW parameters +! Ligand vdW parameters +c1 1.953 0.0 0.087 1.953 0.04344 12.01 +c2 1.953 0.0 0.087 1.953 0.04344 12.01 +c3 1.953 0.0 0.087 1.953 0.04344 12.01 +c4 1.953 0.0 0.087 1.953 0.04344 12.01 +c5 1.953 0.0 0.087 1.953 0.04344 12.01 +c6 1.953 0.0 0.087 1.953 0.04344 12.01 +c7 1.953 0.0 0.087 1.953 0.04344 12.01 +c8 1.953 0.0 0.087 1.953 0.04344 12.01 +c9 1.953 0.0 0.087 1.953 0.04344 12.01 +c10 1.953 0.0 0.087 1.953 0.04344 12.01 +cl11 1.856 0.0 0.266 1.856 0.13280 35.45 +o12 1.706 0.0 0.210 1.706 0.10510 16.00 +n13 1.800 0.0 0.168 1.800 0.08385 14.01 +n14 1.800 0.0 0.168 1.800 0.08385 14.01 +c15 1.953 0.0 0.087 1.953 0.04344 12.01 +c16 1.953 0.0 0.087 1.953 0.04344 12.01 +n17 1.800 0.0 0.168 1.800 0.08385 14.01 +c18 1.953 0.0 0.087 1.953 0.04344 12.01 +o19 1.706 0.0 0.210 1.706 0.10510 16.00 +c20 1.897 0.0 0.109 1.897 0.05442 12.01 +cl21 1.856 0.0 0.266 1.856 0.13280 35.45 +h22 1.444 0.0 0.016 1.444 0.00781 1.01 +h23 1.444 0.0 0.016 1.444 0.00781 1.01 +h24 1.377 0.0 0.013 1.377 0.00655 1.01 +h25 1.444 0.0 0.016 1.444 0.00781 1.01 +h26 1.444 0.0 0.016 1.444 0.00781 1.01 +h27 0.619 0.0 0.014 0.619 0.00705 1.01 +h28 1.444 0.0 0.016 1.444 0.00781 1.01 +h29 0.619 0.0 0.014 0.619 0.00705 1.01 +h30 1.484 0.0 0.016 1.484 0.00789 1.01 +h31 1.484 0.0 0.016 1.484 0.00789 1.01 +h32 1.484 0.0 0.016 1.484 0.00789 1.01 +! End ligand vdW parameters + +! Ligand vdW parameters +Xc1 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc2 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc3 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc4 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc5 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc6 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc7 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc8 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc9 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc10 1.953 0.0 0.087 1.953 0.04344 12.01 +Xcl11 1.856 0.0 0.266 1.856 0.13280 35.45 +Xo12 1.706 0.0 0.210 1.706 0.10510 16.00 +Xn13 1.800 0.0 0.168 1.800 0.08385 14.01 +Xn14 1.800 0.0 0.168 1.800 0.08385 14.01 +Xc15 1.953 0.0 0.087 1.953 0.04344 12.01 +Xc16 1.953 0.0 0.087 1.953 0.04344 12.01 +Xn17 1.800 0.0 0.168 1.800 0.08385 14.01 +Xc18 1.953 0.0 0.087 1.953 0.04344 12.01 +Xo19 1.706 0.0 0.210 1.706 0.10510 16.00 +Xc20 1.897 0.0 0.109 1.897 0.05442 12.01 +Xcl21 1.856 0.0 0.266 1.856 0.13280 35.45 +Xc22 1.897 0.0 0.109 1.897 0.05442 12.01 +Xh23 1.444 0.0 0.016 1.444 0.00781 1.01 +Xh24 1.444 0.0 0.016 1.444 0.00781 1.01 +Xh25 1.377 0.0 0.013 1.377 0.00655 1.01 +Xh26 1.444 0.0 0.016 1.444 0.00781 1.01 +Xh27 1.444 0.0 0.016 1.444 0.00781 1.01 +Xh28 0.619 0.0 0.014 0.619 0.00705 1.01 +Xh29 1.444 0.0 0.016 1.444 0.00781 1.01 +Xh30 0.619 0.0 0.014 0.619 0.00705 1.01 +Xh31 1.484 0.0 0.016 1.484 0.00789 1.01 +Xh32 1.484 0.0 0.016 1.484 0.00789 1.01 +Xh33 1.484 0.0 0.016 1.484 0.00789 1.01 +Xh34 1.484 0.0 0.016 1.484 0.00789 1.01 +Xh35 1.484 0.0 0.016 1.484 0.00789 1.01 +! End ligand vdW parameters + +! End ligand vdW parameters + +[bonds] +2C 2C 620.0 1.526 +2C 3C 620.0 1.526 +2C C 634.0 1.522 +2C CA 634.0 1.51 +2C CC 634.0 1.504 +2C CO 634.0 1.522 +2C CT 620.0 1.526 +2C CX 620.0 1.526 +2C Cstar 634.0 1.495 +2C H1 680.0 1.09 +2C HC 680.0 1.09 +2C OH 640.0 1.41 +2C S 454.0 1.81 +2C SH 474.0 1.81 +3C CT 620.0 1.526 +3C CX 620.0 1.526 +3C H1 680.0 1.09 +3C HC 680.0 1.09 +3C OH 640.0 1.41 +Br CA 344.0 1.89 +Br CT 318.0 1.944 +C C 620.0 1.525 +C C4 820.0 1.444 +C CA 938.0 1.409 +C CB 894.0 1.419 +C CM 820.0 1.444 +C CS 820.0 1.444 +C CT 634.0 1.522 +C CX 634.0 1.522 +C H4 734.0 1.08 +C H5 734.0 1.08 +C N 980.0 1.335 +C NA 836.0 1.388 +C NC 914.0 1.358 +C Nstar 848.0 1.383 +C O 1140.0 1.229 +C O2 1312.0 1.25 +C OH 900.0 1.364 +C OS 900.0 1.323 +C4 C4 1098.0 1.35 +C4 CA 854.0 1.433 +C4 CT 634.0 1.51 +C4 H4 734.0 1.08 +C4 HA 734.0 1.08 +C4 Nstar 896.0 1.365 +C5 H5 734.0 1.08 +C5 NB 1058.0 1.304 +C5 Nstar 880.0 1.371 +C8 C8 620.0 1.526 +C8 CX 620.0 1.526 +C8 H1 680.0 1.09 +C8 HC 680.0 1.09 +C8 HP 680.0 1.09 +C8 N2 674.0 1.463 +C8 N3 734.0 1.471 +CA CA 938.0 1.4 +CA CB 938.0 1.404 +CA CM 854.0 1.433 +CA CN 938.0 1.4 +CA CS 854.0 1.433 +CA CT 634.0 1.51 +CA Cl 386.0 1.727 +CA F 772.0 1.359 +CA H4 734.0 1.08 +CA HA 734.0 1.08 +CA I 342.0 2.075 +CA N2 962.0 1.34 +CA NA 854.0 1.381 +CA NC 966.0 1.339 +CA OH 900.0 1.364 +CB CB 1040.0 1.37 +CB CN 894.0 1.419 +CB Cstar 776.0 1.459 +CB NB 828.0 1.391 +CB NC 922.0 1.354 +CB Nstar 872.0 1.374 +CC CT 634.0 1.504 +CC CV 1024.0 1.375 +CC CW 1036.0 1.371 +CC NA 844.0 1.385 +CC NB 820.0 1.394 +CD CD 938.0 1.4 +CD CM 1098.0 1.35 +CD CS 1098.0 1.35 +CD CT 634.0 1.51 +CD HA 734.0 1.08 +CI CT 620.0 1.526 +CI H1 680.0 1.09 +CI OH 640.0 1.41 +CI OS 640.0 1.41 +CK H5 734.0 1.08 +CK NB 1058.0 1.304 +CK Nstar 880.0 1.371 +CM CM 1098.0 1.35 +CM CT 634.0 1.51 +CM H4 734.0 1.08 +CM H5 734.0 1.08 +CM HA 734.0 1.08 +CM Nstar 896.0 1.365 +CM OS 960.0 1.24 +CN NA 856.0 1.38 +CO O2 1312.0 1.25 +CP H5 734.0 1.08 +CP NB 1058.0 1.304 +CP Nstar 880.0 1.371 +CQ H5 734.0 1.08 +CQ NC 1004.0 1.324 +CR H5 734.0 1.08 +CR NA 954.0 1.343 +CR NB 976.0 1.335 +CS CS 1098.0 1.35 +CS CT 634.0 1.51 +CS H4 734.0 1.08 +CS H5 734.0 1.08 +CS HA 734.0 1.08 +CS Nstar 896.0 1.365 +CS OS 960.0 1.24 +CT CT 620.0 1.526 +CT CX 620.0 1.526 +CT CY 800.0 1.458 +CT CZ 800.0 1.459 +CT Cl 464.0 1.766 +CT Cstar 634.0 1.495 +CT F 734.0 1.38 +CT H1 680.0 1.09 +CT H2 680.0 1.09 +CT H3 680.0 1.09 +CT HC 680.0 1.09 +CT HP 680.0 1.09 +CT I 296.0 2.166 +CT N 674.0 1.449 +CT N2 674.0 1.463 +CT N3 734.0 1.471 +CT NT 734.0 1.471 +CT Nstar 674.0 1.475 +CT OH 640.0 1.41 +CT OS 640.0 1.41 +CT S 454.0 1.81 +CT SH 474.0 1.81 +CV H4 734.0 1.08 +CV NB 820.0 1.394 +CW Cstar 1092.0 1.352 +CW H4 734.0 1.08 +CW NA 854.0 1.381 +CX H1 680.0 1.09 +CX HP 680.0 1.09 +CX N 674.0 1.449 +CX N3 734.0 1.471 +CY NY 1200.0 1.15 +CZ CZ 1200.0 1.206 +CZ HZ 800.0 1.056 +Cstar HC 734.0 1.08 +EP N3 1200.0 0.2 +EP NB 1200.0 0.2 +EP NC 1200.0 0.2 +EP NT 1200.0 0.2 +EP O 1200.0 0.2 +EP OH 1200.0 0.2 +EP OS 1200.0 0.2 +EP S 1200.0 0.7 +EP SH 1200.0 0.7 +H N 868.0 1.01 +H N2 868.0 1.01 +H N3 868.0 1.01 +H NA 868.0 1.01 +H NT 868.0 1.01 +H Nstar 868.0 1.01 +HO OH 1106.0 0.96 +HO OS 1106.0 0.96 +HS SH 548.0 1.336 +HW HW 1106.0 1.5136 +HW OW 1106.0 0.9572 +NA P 500.0 1.84 +O2 P 1050.0 1.48 +OH P 460.0 1.61 +OS P 460.0 1.61 +S S 332.0 2.038 +HO OQ 1106.0 0.96 +OP P 1050.0 1.48 +OQ P 460.0 1.61 +OR P 460.0 1.61 +C OR 900.0 1.323 +CT OR 640.0 1.41 +OT P 1050.0 1.48 +OV P 460.0 1.61 +C OV 900.0 1.323 +CT OV 640.0 1.41 +OX P 1050.0 1.48 +OZ P 460.0 1.61 +C OZ 900.0 1.323 +CT OZ 640.0 1.41 +CG CT 634.0 1.51 +CG CA 938.0 1.40 +3C OZ 640.0 1.41 +3C OR 640.0 1.41 +2C OR 640.0 1.41 +2C OZ 640.0 1.41 +cD cC 656.6 1.51 ! POPC +cC cD 656.6 1.51 +cD cD 606.2 1.53 +cA cD 606.2 1.53 +cC oC 1296.0 1.21 +oS cC 822.6 1.34 +nA cA 587.2 1.50 +cA cA 606.2 1.53 +pA oT 460.0 1.61 !from parm99 +pA oP 1050.0 1.48 !from parm99 +cA oT 603.0 1.44 +cA oS 603.0 1.44 +cA hA 674.6 1.09 +cD hL 674.6 1.09 +cA hX 677.4 1.09 +cA hE 671.8 1.09 +cB cB 1179.4 1.32 +cB cD 656.6 1.51 +cB cA 656.6 1.51 +cB hB 688.6 1.09 +cA cC 656.6 1.51 +cC oO 1296.0 1.21 +hN nA 738.0 1.03 +cA oH 628.2 1.43 +hO oH 739.2 0.97 +oH pA 642.4 1.62 +cC nN 956.4 1.34 +cA nN 661.2 1.46 +hN nN 820.4 1.01 + +! Ligand bond parameters +! Ligand bond parameters +c1 c2 754.0 1.4008 +c1 c5 534.9 1.4678 +c1 c8 754.0 1.4008 +c2 c3 754.0 1.4008 +c2 cl11 366.3 1.7493 +c3 c9 754.0 1.4008 +c3 h22 772.6 1.0859 +c4 c6 754.0 1.4008 +c4 n13 658.2 1.3896 +c4 c16 754.0 1.4008 +c5 o12 1524.0 1.2248 +c5 n13 653.6 1.3838 +c6 c7 754.0 1.4008 +c6 h23 772.6 1.0859 +c7 n14 774.2 1.3389 +c7 h24 772.6 1.0859 +c8 c10 754.0 1.4008 +c8 cl21 366.3 1.7493 +c9 c10 754.0 1.4008 +c9 h25 772.6 1.0859 +c10 h26 772.6 1.0859 +n13 h27 962.1 1.0187 +n14 c15 774.2 1.3389 +c15 c16 754.0 1.4008 +c15 n17 658.2 1.3896 +c16 h28 772.6 1.0859 +n17 c18 653.6 1.3838 +n17 h29 962.1 1.0187 +c18 o19 1524.0 1.2248 +c18 c20 404.6 1.5291 +c20 h30 715.7 1.0940 +c20 h31 715.7 1.0940 +c20 h32 715.7 1.0940 +! End ligand bond parameters + +! Ligand bond parameters +Xc1 Xc2 754.0 1.4008 +Xc1 Xc5 534.9 1.4678 +Xc1 Xc8 754.0 1.4008 +Xc2 Xc3 754.0 1.4008 +Xc2 Xcl11 366.3 1.7493 +Xc3 Xc9 754.0 1.4008 +Xc3 Xh23 772.6 1.0859 +Xc4 Xc6 754.0 1.4008 +Xc4 Xn13 658.2 1.3896 +Xc4 Xc16 754.0 1.4008 +Xc5 Xo12 1524.0 1.2248 +Xc5 Xn13 653.6 1.3838 +Xc6 Xc7 754.0 1.4008 +Xc6 Xh24 772.6 1.0859 +Xc7 Xn14 774.2 1.3389 +Xc7 Xh25 772.6 1.0859 +Xc8 Xc10 754.0 1.4008 +Xc8 Xcl21 366.3 1.7493 +Xc9 Xc10 754.0 1.4008 +Xc9 Xh26 772.6 1.0859 +Xc10 Xh27 772.6 1.0859 +Xn13 Xh28 962.1 1.0187 +Xn14 Xc15 774.2 1.3389 +Xc15 Xc16 754.0 1.4008 +Xc15 Xn17 658.2 1.3896 +Xc16 Xh29 772.6 1.0859 +Xn17 Xc18 653.6 1.3838 +Xn17 Xh30 962.1 1.0187 +Xc18 Xo19 1524.0 1.2248 +Xc18 Xc20 404.6 1.5291 +Xc20 Xc22 430.5 1.5337 +Xc20 Xh31 715.7 1.0940 +Xc20 Xh32 715.7 1.0940 +Xc22 Xh33 715.7 1.0940 +Xc22 Xh34 715.7 1.0940 +Xc22 Xh35 715.7 1.0940 +! End ligand bond parameters + +! End ligand bond parameters + +[angles] +2C 2C C 126.0 111.1 +2C 2C CO 126.0 111.1 +2C 2C CX 80.0 109.5 +2C 2C H1 100.0 109.5 +2C 2C HC 100.0 109.5 +2C 2C S 100.0 114.7 +2C 3C CT 80.0 109.5 +2C 3C CX 80.0 109.5 +2C 3C HC 100.0 109.5 +2C C N 140.0 116.6 +2C C O 160.0 120.4 +2C C OH 160.0 110.0 +2C CA CA 140.0 120.0 +2C CC CV 140.0 120.0 +2C CC CW 140.0 120.0 +2C CC NA 140.0 120.0 +2C CC NB 140.0 120.0 +2C CO O2 140.0 117.0 +2C CT HC 100.0 109.5 +2C CX C 126.0 111.1 +2C CX H1 100.0 109.5 +2C CX HP 100.0 109.5 +2C CX N 160.0 109.7 +2C CX N3 160.0 111.2 +2C Cstar CB 140.0 128.6 +2C Cstar CW 140.0 125.0 +2C OH HO 110.0 108.5 +2C S CT 124.0 98.9 +2C S S 136.0 103.7 +2C SH HS 86.0 96.0 +3C 2C CT 80.0 109.5 +3C 2C CX 80.0 109.5 +3C 2C HC 100.0 109.5 +3C CT HC 100.0 109.5 +3C CX C 126.0 111.1 +3C CX H1 100.0 109.5 +3C CX HP 100.0 109.5 +3C CX N 160.0 109.7 +3C CX N3 160.0 111.2 +3C OH HO 110.0 108.5 +Br CA CA 140.0 118.8 +Br CT CT 100.0 108.0 +Br CT H1 100.0 106.5 +C 2C CX 126.0 111.1 +C 2C HC 100.0 109.5 +C C H4 100.0 120.0 +C C O 160.0 120.0 +C C OH 160.0 120.0 +C C4 C4 126.0 120.7 +C C4 CT 140.0 119.7 +C C4 H4 100.0 119.7 +C C4 HA 100.0 119.7 +C CA CA 126.0 120.0 +C CA HA 100.0 120.0 +C CB CB 126.0 119.2 +C CB NB 140.0 130.0 +C CM CM 126.0 120.7 +C CM CT 140.0 119.7 +C CM H4 100.0 119.7 +C CM HA 100.0 119.7 +C CS CS 126.0 120.7 +C CS CT 140.0 119.7 +C CS H4 100.0 119.7 +C CS HA 100.0 119.7 +C CT CT 126.0 111.1 +C CT CX 126.0 111.1 +C CT H1 100.0 109.5 +C CT HC 100.0 109.5 +C CT HP 100.0 109.5 +C CT N 126.0 110.1 +C CT N3 160.0 111.2 +C CT OS 120.0 109.5 +C CX C8 126.0 111.1 +C CX CT 126.0 111.1 +C CX H1 100.0 109.5 +C CX HP 100.0 109.5 +C CX N 126.0 110.1 +C CX N3 160.0 111.2 +C N CT 100.0 121.9 +C N CX 100.0 121.9 +C N H 100.0 120.0 +C NA C 140.0 126.4 +C NA CA 140.0 125.2 +C NA H 100.0 116.8 +C NC CA 140.0 120.5 +C NC EP 300.0 120.0 +C Nstar C4 140.0 121.6 +C Nstar CM 140.0 121.6 +C Nstar CS 140.0 121.6 +C Nstar CT 140.0 117.6 +C Nstar H 100.0 119.2 +C O EP 300.0 120.0 +C OH EP 300.0 120.0 +C OH HO 100.0 113.0 +C OS CT 120.0 117.0 +C OS EP 300.0 109.5 +C OS P 200.0 120.5 +C4 C NA 140.0 114.1 +C4 C O 160.0 125.3 +C4 C4 CA 126.0 117.0 +C4 C4 CT 140.0 119.7 +C4 C4 H4 100.0 119.7 +C4 C4 HA 100.0 119.7 +C4 C4 Nstar 140.0 121.2 +C4 CA N2 140.0 120.1 +C4 CA NC 140.0 121.5 +C4 CT H1 100.0 109.5 +C4 CT HC 100.0 109.5 +C4 Nstar CT 140.0 121.2 +C5 NB CB 140.0 103.8 +C5 Nstar CB 140.0 105.4 +C5 Nstar CT 140.0 128.8 +C8 C8 C8 80.0 109.5 +C8 C8 CX 80.0 109.5 +C8 C8 H1 100.0 109.5 +C8 C8 HC 100.0 109.5 +C8 C8 HP 100.0 109.5 +C8 C8 N2 160.0 111.2 +C8 C8 N3 160.0 111.2 +C8 CX H1 100.0 109.5 +C8 CX HP 100.0 109.5 +C8 CX N 160.0 109.7 +C8 CX N3 160.0 111.2 +C8 N2 CA 100.0 123.2 +C8 N2 H 100.0 118.4 +C8 N3 H 100.0 109.5 +CA 2C CX 126.0 114.0 +CA 2C HC 100.0 109.5 +CA C CA 126.0 120.0 +CA C OH 140.0 120.0 +CA C OS 140.0 120.0 +CA C4 H4 100.0 123.3 +CA C4 HA 100.0 123.3 +CA CA CA 126.0 120.0 +CA CA CB 126.0 120.0 +CA CA CN 126.0 120.0 +CA CA CT 140.0 120.0 +CA CA Cl 140.0 118.8 +CA CA F 140.0 121.0 +CA CA H4 100.0 120.0 +CA CA HA 100.0 120.0 +CA CA I 140.0 118.8 +CA CA OH 140.0 120.0 +CA CB CB 126.0 117.3 +CA CB CN 126.0 116.2 +CA CB Cstar 126.0 134.9 +CA CB NB 140.0 132.4 +CA CM CM 126.0 117.0 +CA CM H4 100.0 123.3 +CA CM HA 100.0 123.3 +CA CN CB 126.0 122.7 +CA CN NA 140.0 132.8 +CA CS CS 126.0 117.0 +CA CS H4 100.0 123.3 +CA CS HA 100.0 123.3 +CA CT CT 126.0 114.0 +CA CT CX 126.0 114.0 +CA CT HC 100.0 109.5 +CA N2 CT 100.0 123.2 +CA N2 H 100.0 120.0 +CA NA H 100.0 118.0 +CA NC CB 140.0 112.2 +CA NC CQ 140.0 118.6 +CA NC EP 300.0 120.0 +CA OH HO 100.0 113.0 +CB C NA 140.0 111.3 +CB C O 160.0 128.8 +CB CA H4 100.0 120.0 +CB CA HA 100.0 120.0 +CB CA N2 140.0 123.5 +CB CA NC 140.0 117.3 +CB CB NB 140.0 110.4 +CB CB NC 140.0 127.7 +CB CB Nstar 140.0 106.2 +CB CN NA 140.0 104.4 +CB Cstar CT 140.0 128.6 +CB Cstar CW 126.0 106.4 +CB NB CK 140.0 103.8 +CB NB CP 140.0 103.8 +CB NB EP 300.0 126.0 +CB NC CQ 140.0 111.0 +CB NC EP 300.0 120.0 +CB Nstar CK 140.0 105.4 +CB Nstar CP 140.0 105.4 +CB Nstar CT 140.0 125.8 +CB Nstar H 100.0 125.8 +CC 2C CX 126.0 113.1 +CC 2C HC 100.0 109.5 +CC CT CT 126.0 113.1 +CC CT CX 126.0 113.1 +CC CT HC 100.0 109.5 +CC CV H4 100.0 120.0 +CC CV NB 140.0 120.0 +CC CW H4 100.0 120.0 +CC CW NA 140.0 120.0 +CC NA CR 140.0 120.0 +CC NA H 100.0 120.0 +CC NA P 153.4 125.1 +CC NB CR 140.0 117.0 +CC NB EP 300.0 126.0 +CD CD CM 126.0 120.0 +CD CD CS 126.0 120.0 +CD CD CT 140.0 120.0 +CD CD HA 100.0 120.0 +CD CM HA 100.0 120.0 +CD CS HA 100.0 120.0 +CD CT HC 100.0 109.5 +CI CT CT 80.0 109.5 +CI CT H1 100.0 109.5 +CI CT OS 100.0 109.5 +CI OH HO 110.0 108.5 +CI OS P 200.0 120.5 +CK NB EP 300.0 126.0 +CK Nstar CT 140.0 128.8 +CK Nstar H 100.0 128.8 +CM C H4 100.0 115.0 +CM C NA 140.0 114.1 +CM C O 160.0 125.3 +CM CA N2 140.0 120.1 +CM CA NC 140.0 121.5 +CM CD CT 140.0 120.0 +CM CD HA 100.0 120.0 +CM CM CT 140.0 119.7 +CM CM H4 100.0 119.7 +CM CM HA 100.0 119.7 +CM CM Nstar 140.0 121.2 +CM CM OS 160.0 125.0 +CM CS CT 140.0 119.7 +CM CT CT 126.0 111.0 +CM CT H1 100.0 109.5 +CM CT HC 100.0 109.5 +CM CT OS 100.0 109.5 +CM Nstar CT 140.0 121.2 +CM Nstar H 100.0 121.2 +CM OS CT 120.0 117.0 +CM OS EP 300.0 109.5 +CN CA HA 100.0 120.0 +CN CB Cstar 126.0 108.8 +CN NA CW 140.0 111.6 +CN NA H 100.0 123.1 +CO 2C CX 126.0 111.1 +CO 2C HC 100.0 109.5 +CP NB EP 300.0 126.0 +CP Nstar CT 140.0 128.8 +CP Nstar H 100.0 128.8 +CQ NC EP 300.0 120.0 +CR NA CW 140.0 120.0 +CR NA H 100.0 120.0 +CR NA P 153.4 125.1 +CR NB CV 140.0 117.0 +CR NB EP 300.0 126.0 +CS C H4 100.0 115.0 +CS C NA 140.0 114.1 +CS C O 160.0 125.3 +CS CA N2 140.0 120.1 +CS CA NC 140.0 121.5 +CS CD CT 140.0 120.0 +CS CD HA 100.0 120.0 +CS CS H4 100.0 119.7 +CS CS HA 100.0 119.7 +CS CS Nstar 140.0 121.2 +CS CS OS 160.0 125.0 +CS CT CT 126.0 111.0 +CS CT H1 100.0 109.5 +CS CT HC 100.0 109.5 +CS CT OS 100.0 109.5 +CS Nstar CT 140.0 121.2 +CS Nstar H 100.0 121.2 +CS OS CT 120.0 117.0 +CS OS EP 300.0 109.5 +CT 2C HC 100.0 109.5 +CT 3C CT 80.0 109.5 +CT 3C CX 80.0 109.5 +CT 3C H1 100.0 109.5 +CT 3C HC 100.0 109.5 +CT 3C OH 100.0 109.5 +CT C CT 126.0 117.0 +CT C H4 100.0 115.0 +CT C N 140.0 116.6 +CT C O 160.0 120.4 +CT C O2 140.0 117.0 +CT C OH 160.0 110.0 +CT C OS 160.0 115.0 +CT CC CV 140.0 120.0 +CT CC CW 140.0 120.0 +CT CC NA 140.0 120.0 +CT CC NB 140.0 120.0 +CT CI H1 100.0 109.5 +CT CI OH 100.0 109.5 +CT CI OS 100.0 109.5 +CT CM HA 100.0 120.0 +CT CS HA 100.0 120.0 +CT CT CT 80.0 109.5 +CT CT CX 80.0 109.5 +CT CT CY 126.0 110.0 +CT CT CZ 126.0 110.0 +CT CT Cl 100.0 108.5 +CT CT Cstar 126.0 115.6 +CT CT F 100.0 109.0 +CT CT H1 100.0 109.5 +CT CT H2 100.0 109.5 +CT CT HC 100.0 109.5 +CT CT HP 100.0 109.5 +CT CT I 100.0 106.0 +CT CT N 160.0 109.7 +CT CT N2 160.0 111.2 +CT CT N3 160.0 111.2 +CT CT NT 160.0 111.2 +CT CT Nstar 100.0 109.5 +CT CT OH 100.0 109.5 +CT CT OS 100.0 109.5 +CT CT S 100.0 114.7 +CT CT SH 100.0 108.6 +CT CX H1 100.0 109.5 +CT CX HP 100.0 109.5 +CT CX N 160.0 109.7 +CT CX N3 160.0 111.2 +CT CY NY 160.0 180.0 +CT CZ CZ 160.0 180.0 +CT Cstar CW 140.0 125.0 +CT N CT 100.0 118.0 +CT N CX 100.0 118.0 +CT N H 100.0 118.04 +CT N2 H 100.0 118.4 +CT N3 CT 100.0 109.5 +CT N3 CX 100.0 109.5 +CT N3 EP 300.0 109.5 +CT N3 H 100.0 109.5 +CT NT CT 100.0 109.5 +CT NT EP 300.0 109.5 +CT NT H 100.0 109.5 +CT OH EP 300.0 109.5 +CT OH HO 110.0 108.5 +CT OS CT 120.0 109.5 +CT OS EP 300.0 109.5 +CT OS P 200.0 120.5 +CT S CT 124.0 98.9 +CT S EP 300.0 90.0 +CT S S 136.0 103.7 +CT SH EP 300.0 90.0 +CT SH HS 86.0 96.0 +CV CC NA 140.0 120.0 +CV NB EP 300.0 126.0 +CW CC NA 140.0 120.0 +CW CC NB 140.0 120.0 +CW NA H 100.0 120.0 +CX 2C Cstar 126.0 115.6 +CX 2C H1 100.0 109.5 +CX 2C HC 100.0 109.5 +CX 2C OH 100.0 109.5 +CX 2C S 100.0 114.7 +CX 2C SH 100.0 108.6 +CX 3C H1 100.0 109.5 +CX 3C HC 100.0 109.5 +CX 3C OH 100.0 109.5 +CX C N 140.0 116.6 +CX C O 160.0 120.4 +CX C O2 140.0 117.0 +CX C OH 160.0 110.0 +CX C8 HC 100.0 109.5 +CX CT Cstar 126.0 115.6 +CX CT H1 100.0 109.5 +CX CT HC 100.0 109.5 +CX CT OH 100.0 109.5 +CX CT S 100.0 114.7 +CX CT SH 100.0 108.6 +CX N H 100.0 118.04 +CX N3 H 100.0 109.5 +CY CT H1 100.0 110.0 +CY CT OS 100.0 110.0 +CZ CT H1 100.0 110.0 +CZ CT HC 100.0 110.0 +CZ CT OS 100.0 110.0 +CZ CZ HZ 100.0 180.0 +Cl CT H1 100.0 108.5 +Cstar 2C HC 100.0 109.5 +Cstar CT HC 100.0 109.5 +Cstar CW H4 100.0 120.0 +Cstar CW NA 140.0 108.7 +EP N3 H 300.0 109.5 +EP NT H 300.0 109.5 +EP O EP 300.0 120.0 +EP OH EP 300.0 109.5 +EP OH HO 300.0 109.5 +EP OS EP 300.0 109.5 +EP OS P 300.0 109.5 +EP S EP 300.0 180.0 +EP S S 300.0 96.7 +EP SH EP 300.0 180.0 +EP SH HS 300.0 90.0 +F CT F 154.0 109.1 +F CT H1 100.0 109.5 +F CT H2 100.0 109.5 +H N H 70.0 120.0 +H N2 H 70.0 120.0 +H N3 H 70.0 109.5 +H NT H 70.0 109.5 +H1 2C H1 70.0 109.5 +H1 2C OH 100.0 109.5 +H1 2C S 100.0 109.5 +H1 2C SH 100.0 109.5 +H1 3C OH 100.0 109.5 +H1 C8 H1 70.0 109.5 +H1 C8 N2 100.0 109.5 +H1 CI H1 70.0 109.5 +H1 CI OH 100.0 109.5 +H1 CI OS 100.0 109.5 +H1 CT H1 70.0 109.5 +H1 CT N 100.0 109.5 +H1 CT N2 100.0 109.5 +H1 CT NT 100.0 109.5 +H1 CT Nstar 100.0 109.5 +H1 CT OH 100.0 109.5 +H1 CT OS 100.0 109.5 +H1 CT S 100.0 109.5 +H1 CT SH 100.0 109.5 +H1 CX H1 70.0 109.5 +H1 CX N 100.0 109.5 +H2 CT H2 70.0 109.5 +H2 CT Nstar 100.0 109.5 +H2 CT OS 100.0 109.5 +H4 C O 100.0 120.0 +H4 C OH 100.0 120.0 +H4 C4 Nstar 100.0 119.1 +H4 CM Nstar 100.0 119.1 +H4 CM OS 100.0 113.0 +H4 CS Nstar 100.0 119.1 +H4 CS OS 100.0 113.0 +H4 CV NB 100.0 120.0 +H4 CW NA 100.0 120.0 +H5 C N 100.0 120.0 +H5 C O 100.0 119.0 +H5 C OH 100.0 107.0 +H5 C OS 100.0 107.0 +H5 C5 NB 100.0 123.05 +H5 C5 Nstar 100.0 123.05 +H5 CK NB 100.0 123.05 +H5 CK Nstar 100.0 123.05 +H5 CP NB 100.0 123.05 +H5 CP Nstar 100.0 123.05 +H5 CQ NC 100.0 115.45 +H5 CR NA 100.0 120.0 +H5 CR NB 100.0 120.0 +HA CD HA 70.0 119.0 +HA CM HA 70.0 120.0 +HA CS HA 70.0 120.0 +HC 2C HC 70.0 109.5 +HC C8 HC 70.0 109.5 +HC CT HC 70.0 109.5 +HO OH P 90.0 108.5 +HP C8 HP 70.0 109.5 +HP C8 N3 100.0 109.5 +HP CT HP 70.0 109.5 +HP CT N3 100.0 109.5 +HP CX HP 70.0 109.5 +HP CX N3 100.0 109.5 +HS SH HS 70.0 92.07 +HW HW OW 0.0 127.74 +HW OW HW 200.0 104.52 +N C O 160.0 122.9 +N2 CA N2 140.0 120.0 +N2 CA NA 140.0 116.0 +N2 CA NC 140.0 119.3 +NA C Nstar 140.0 115.4 +NA C O 160.0 120.6 +NA CA NC 140.0 123.3 +NA CR NA 140.0 120.0 +NA CR NB 140.0 120.0 +NA P OP 85.8 102.38 +NB C5 Nstar 140.0 113.9 +NB CK Nstar 140.0 113.9 +NB CP Nstar 140.0 113.9 +NC C Nstar 140.0 118.6 +NC C O 160.0 122.5 +NC CB Nstar 140.0 126.2 +NC CQ NC 140.0 129.1 +Nstar C O 160.0 120.9 +Nstar CT OS 100.0 109.5 +O C O 160.0 126.0 +O C OH 160.0 120.0 +O C OS 160.0 125.0 +O2 C O2 160.0 126.0 +O2 CO O2 160.0 126.0 +O2 P O2 280.0 119.9 +O2 P OH 90.0 108.23 +O2 P OS 200.0 108.23 +OH P OS 90.0 102.6 +OP P OS 200.0 108.23 +OS CT OS 320.0 101.0 +OS P OS 90.0 102.6 +P OS P 200.0 120.5 +OP P OP 280.0 119.9 +OP P OQ 180.0 108.23 +OQ P OR 180.0 108.23 +OQ P OQ 180.0 108.23 +OR P OR 180.0 102.6 +OR P OP 200.0 108.23 +HO OQ P 200.0 113.28 +C OR P 200.0 120.5 +CA C OR 140.0 120.0 +CT OR P 200.0 120.5 +CT CT OR 100.0 109.5 +H1 CT OR 100.0 109.5 +OT P OT 280.0 119.9 +OV P OV 180.0 102.6 +OV P OT 200.0 108.23 +C OV P 200.0 120.5 +CA C OV 140.0 120.0 +CT OV P 200.0 120.5 +CT CT OV 100.0 109.5 +H1 CT OV 100.0 109.5 +OX P OX 280.0 119.9 +OZ P OZ 180.0 102.6 +OZ P OX 200.0 108.23 +C OZ P 200.0 120.5 +CA C OZ 140.0 120.0 +CT OZ P 200.0 120.5 +CT CT OZ 100.0 109.5 +H1 CT OZ 100.0 109.5 +CA CG CT 140.0 120.0 +CA CA CG 126.0 120.0 +CA CG CA 126.0 120.0 +CG CA HA 100.0 120.0 +CG CT HC 100.0 109.5 +CX CT CG 126.0 114.0 +CW NA P 153.4 125.1 +NA P OQ 85.8 102.38 +CT 3C OR 100.0 109.5 +CT 3C OZ 100.0 109.5 +H1 3C OR 100.0 109.5 +H1 3C OZ 100.0 109.5 +H1 2C OR 100.0 109.5 +H1 2C OZ 100.0 109.5 +2C OZ P 200.0 120.5 +2C OR P 200.0 120.5 +3C OR P 200.0 120.5 +3C OZ P 200.0 120.5 +CX 3C OZ 100.0 109.5 +CX 3C OR 100.0 109.5 +CX 2C OZ 100.0 109.5 +CX 2C OR 100.0 109.5 +cD cD cD 94.4 112.0 ! POPC +cD cC oC 136.1 123.1 +cD cC oS 138.5 112.0 +cD cD cC 127.6 110.5 +hA cA hA 78.9 108.3 +cA cA hA 92.7 110.0 +cD cA hA 92.7 110.0 +cA cD hL 92.7 110.0 +cA cA cA 126.4 110.6 +cD cD cA 126.4 110.6 +cA cA cD 126.4 110.6 +cA cA cB 127.1 111.4 +cA cB cB 128.7 123.4 +cA cB cA 125.4 116.5 +cA cB hB 91.3 117.3 +cB cA hA 94.1 110.5 +oS cC oC 151.9 123.3 +oP pA oP 280.0 119.9 ! from O2-P -O2 +cA nA cA 125.7 110.6 +cA cA nA 128.9 114.3 +oT pA oP 200.0 108.2 ! from O2-P -OS +oT cA cA 135.6 108.4 +pA oT cA 200.0 120.5 ! from CT-OS-P +oT pA oT 180.0 102.6 ! from OS-P -OS +cA cA oS 135.6 108.4 +cA oS cC 127.3 115.1 +hL cD cC 94.4 109.7 +hL cD hL 78.9 108.3 +hL cD cD 92.7 110.0 +hX cA hX 78.1 110.7 +nA cA hX 98.0 107.9 +hE cA cA 92.7 110.1 +hE cA hE 78.4 109.5 +cA cA hX 92.0 111.7 +oT cA hE 101.7 108.8 +hE cA oS 101.7 108.8 +cB cB cD 128.7 123.4 +cB cD hL 94.1 110.5 +cB cD cD 127.1 111.4 +cB cB hB 100.1 120.9 +cD cB hB 91.3 117.3 +cA cC oO 136.1 123.1 +oO cC oO 156.3 130.4 +cA nA hN 92.4 110.1 +hN nA hN 81.0 108.1 +cA cA cC 127.6 110.5 +cC cA nA 130.1 114.2 +cC cA hX 94.5 109.5 +hE cA oH 101.9 109.9 +cA oH hO 94.2 108.2 +cA cA oH 135.4 109.4 +hO oH pA 111.8 110.1 +oH pA oT 89.8 102.4 +oP pA oH 87.6 115.3 +cB cD cB 127.9 112.1 +cA cA nN 131.7 112.1 +cA nN cC 127.8 121.3 +cA nN hN 92.1 116.8 +cC nN hN 98.4 118.5 +cD cC nN 135.7 115.2 +hE cA nN 99.6 109.3 +nN cC oC 151.7 122.0 +cB cA oH 136.4 110.2 +cB cA hE 94.1 110.5 + +! Zero fc dual topology angles +3C CX 2C 0.0 120.0 + +! Ligand angle parameters +! Ligand angle parameters +c1 c2 c3 168.92 120.086 +c1 c2 cl11 168.92 120.086 +c1 c5 o12 168.92 120.086 +c1 c5 n13 168.92 120.086 +c1 c8 c10 168.92 120.086 +c1 c8 cl21 168.92 120.086 +c2 c1 c5 168.92 120.086 +c2 c1 c8 168.92 120.086 +c2 c3 c9 168.92 120.086 +c2 c3 h22 65.27 119.842 +c3 c2 cl11 168.92 120.086 +c3 c9 c10 168.92 120.086 +c3 c9 h25 65.27 119.842 +c4 c6 c7 168.92 120.086 +c4 c6 h23 65.27 119.842 +c4 n13 c5 157.12 120.468 +c4 n13 h27 74.21 118.060 +c4 c16 c15 168.92 120.086 +c4 c16 h28 65.27 119.842 +c5 c1 c8 168.92 120.086 +c5 n13 h27 74.21 118.060 +c6 c4 n13 168.92 120.086 +c6 c4 c16 168.92 120.086 +c6 c7 n14 168.92 120.086 +c6 c7 h24 65.27 119.842 +c7 c6 h23 65.27 119.842 +c7 n14 c15 289.97 117.904 +c8 c10 c9 168.92 120.086 +c8 c10 h26 65.27 119.842 +c9 c3 h22 65.27 119.842 +c9 c10 h26 65.27 119.842 +c10 c8 cl21 168.92 120.086 +c10 c9 h25 65.27 119.842 +o12 c5 n13 168.92 120.086 +n13 c4 c16 168.92 120.086 +n14 c7 h24 65.27 119.842 +n14 c15 c16 168.92 120.086 +n14 c15 n17 168.92 120.086 +c15 c16 h28 65.27 119.842 +c15 n17 c18 157.12 120.468 +c15 n17 h29 74.21 118.060 +c16 c15 n17 168.92 120.086 +n17 c18 o19 168.92 120.086 +n17 c18 c20 168.92 120.086 +c18 n17 h29 74.21 118.060 +c18 c20 h30 133.67 109.941 +c18 c20 h31 133.67 109.941 +c18 c20 h32 133.67 109.941 +o19 c18 c20 168.92 120.086 +h30 c20 h31 73.33 108.339 +h30 c20 h32 73.33 108.339 +h31 c20 h32 73.33 108.339 +! End ligand angle parameters + +! Ligand angle parameters +Xc1 Xc2 Xc3 168.92 120.086 +Xc1 Xc2 Xcl11 168.92 120.086 +Xc1 Xc5 Xo12 168.92 120.086 +Xc1 Xc5 Xn13 168.92 120.086 +Xc1 Xc8 Xc10 168.92 120.086 +Xc1 Xc8 Xcl21 168.92 120.086 +Xc2 Xc1 Xc5 168.92 120.086 +Xc2 Xc1 Xc8 168.92 120.086 +Xc2 Xc3 Xc9 168.92 120.086 +Xc2 Xc3 Xh23 65.27 119.842 +Xc3 Xc2 Xcl11 168.92 120.086 +Xc3 Xc9 Xc10 168.92 120.086 +Xc3 Xc9 Xh26 65.27 119.842 +Xc4 Xc6 Xc7 168.92 120.086 +Xc4 Xc6 Xh24 65.27 119.842 +Xc4 Xn13 Xc5 157.12 120.468 +Xc4 Xn13 Xh28 74.21 118.060 +Xc4 Xc16 Xc15 168.92 120.086 +Xc4 Xc16 Xh29 65.27 119.842 +Xc5 Xc1 Xc8 168.92 120.086 +Xc5 Xn13 Xh28 74.21 118.060 +Xc6 Xc4 Xn13 168.92 120.086 +Xc6 Xc4 Xc16 168.92 120.086 +Xc6 Xc7 Xn14 168.92 120.086 +Xc6 Xc7 Xh25 65.27 119.842 +Xc7 Xc6 Xh24 65.27 119.842 +Xc7 Xn14 Xc15 289.97 117.904 +Xc8 Xc10 Xc9 168.92 120.086 +Xc8 Xc10 Xh27 65.27 119.842 +Xc9 Xc3 Xh23 65.27 119.842 +Xc9 Xc10 Xh27 65.27 119.842 +Xc10 Xc8 Xcl21 168.92 120.086 +Xc10 Xc9 Xh26 65.27 119.842 +Xo12 Xc5 Xn13 168.92 120.086 +Xn13 Xc4 Xc16 168.92 120.086 +Xn14 Xc7 Xh25 65.27 119.842 +Xn14 Xc15 Xc16 168.92 120.086 +Xn14 Xc15 Xn17 168.92 120.086 +Xc15 Xc16 Xh29 65.27 119.842 +Xc15 Xn17 Xc18 157.12 120.468 +Xc15 Xn17 Xh30 74.21 118.060 +Xc16 Xc15 Xn17 168.92 120.086 +Xn17 Xc18 Xo19 168.92 120.086 +Xn17 Xc18 Xc20 168.92 120.086 +Xc18 Xn17 Xh30 74.21 118.060 +Xc18 Xc20 Xc22 133.67 109.941 +Xc18 Xc20 Xh31 133.67 109.941 +Xc18 Xc20 Xh32 133.67 109.941 +Xo19 Xc18 Xc20 168.92 120.086 +Xc20 Xc22 Xh33 133.67 109.941 +Xc20 Xc22 Xh34 133.67 109.941 +Xc20 Xc22 Xh35 133.67 109.941 +Xc22 Xc20 Xh31 133.67 109.941 +Xc22 Xc20 Xh32 133.67 109.941 +Xh31 Xc20 Xh32 73.33 108.339 +Xh33 Xc22 Xh34 73.33 108.339 +Xh33 Xc22 Xh35 73.33 108.339 +Xh34 Xc22 Xh35 73.33 108.339 +! End ligand angle parameters + +! End ligand angle parameter + +[torsions] +? 2C 2C ? 1.4 3.0 0.0 9.0 +? 2C CA ? 0.0 2.0 0.0 1.0 +? 2C CX ? 1.4 3.0 0.0 9.0 +? 2C S ? 1.0 3.0 0.0 3.0 +? 2C SH ? 0.75 3.0 0.0 3.0 +? 3C CX ? 1.4 3.0 0.0 9.0 +? C C ? 14.5 2.0 180.0 4.0 +? C C4 ? 8.7 2.0 180.0 4.0 +? C CA ? 14.5 2.0 180.0 4.0 +? C CB ? 12.0 2.0 180.0 4.0 +? C CM ? 8.7 2.0 180.0 4.0 +? C CS ? 8.7 2.0 180.0 4.0 +? C CT ? 0.0 2.0 0.0 6.0 +? C CX ? 0.0 2.0 0.0 6.0 +? C N ? 10.0 2.0 180.0 4.0 +? C NA ? 5.4 2.0 180.0 4.0 +? C NC ? 8.0 2.0 180.0 2.0 +? C Nstar ? 5.8 2.0 180.0 4.0 +? C O ? 11.2 2.0 180.0 4.0 +? C OH ? 4.6 2.0 180.0 2.0 +? C OS ? 5.4 2.0 180.0 2.0 +? C4 C4 ? 26.6 2.0 180.0 4.0 +? C4 CA ? 10.2 2.0 180.0 4.0 +? C4 CT ? 0.0 3.0 0.0 6.0 +? C4 Nstar ? 7.4 2.0 180.0 4.0 +? C5 NB ? 20.0 2.0 180.0 2.0 +? C5 Nstar ? 6.8 2.0 180.0 4.0 +? C8 C8 ? 1.4 3.0 0.0 9.0 +? C8 CX ? 1.4 3.0 0.0 9.0 +? C8 N2 ? 0.0 3.0 0.0 6.0 +? C8 N3 ? 1.4 3.0 0.0 9.0 +? CA CA ? 14.5 2.0 180.0 4.0 +? CA CB ? 14.0 2.0 180.0 4.0 +? CA CM ? 10.2 2.0 180.0 4.0 +? CA CN ? 14.5 2.0 180.0 4.0 +? CA CS ? 10.2 2.0 180.0 4.0 +? CA CT ? 0.0 2.0 0.0 6.0 +? CA N2 ? 9.6 2.0 180.0 4.0 +? CA NA ? 6.0 2.0 180.0 4.0 +? CA NC ? 9.6 2.0 180.0 2.0 +? CA OH ? 1.8 2.0 180.0 2.0 +? CB CB ? 21.8 2.0 180.0 4.0 +? CB CN ? 12.0 2.0 180.0 4.0 +? CB Cstar ? 6.7 2.0 180.0 4.0 +? CB NB ? 5.1 2.0 180.0 2.0 +? CB NC ? 8.3 2.0 180.0 2.0 +? CB Nstar ? 6.6 2.0 180.0 4.0 +? CC CT ? 0.0 2.0 0.0 6.0 +? CC CV ? 20.6 2.0 180.0 4.0 +? CC CW ? 21.5 2.0 180.0 4.0 +? CC NA ? 5.6 2.0 180.0 4.0 +? CC NB ? 4.8 2.0 180.0 2.0 +? CD CD ? 4.0 2.0 180.0 4.0 +? CD CM ? 26.6 2.0 180.0 4.0 +? CD CS ? 26.6 2.0 180.0 4.0 +? CD CT ? 0.0 2.0 0.0 6.0 +? CI CT ? 1.4 3.0 0.0 9.0 +? CI OH ? 0.5 3.0 0.0 3.0 +? CI OS ? 1.15 3.0 0.0 3.0 +? CK NB ? 20.0 2.0 180.0 2.0 +? CK Nstar ? 6.8 2.0 180.0 4.0 +? CM CM ? 26.6 2.0 180.0 4.0 +? CM CT ? 0.0 3.0 0.0 6.0 +? CM Nstar ? 7.4 2.0 180.0 4.0 +? CM OS ? 2.1 2.0 180.0 2.0 +? CN NA ? 6.1 2.0 180.0 4.0 +? CP NB ? 20.0 2.0 180.0 2.0 +? CP Nstar ? 6.8 2.0 180.0 4.0 +? CQ NC ? 13.6 2.0 180.0 2.0 +? CR NA ? 9.3 2.0 180.0 4.0 +? CR NB ? 10.0 2.0 180.0 2.0 +? CS CS ? 26.6 2.0 180.0 4.0 +? CS CT ? 0.0 3.0 0.0 6.0 +? CS Nstar ? 7.4 2.0 180.0 4.0 +? CS OS ? 2.1 2.0 180.0 2.0 +? CT CT ? 1.4 3.0 0.0 9.0 +? CT CX ? 1.4 3.0 0.0 9.0 +? CT CY ? 0.0 1.0 0.0 3.0 +? CT CZ ? 0.0 1.0 0.0 3.0 +? CT Cstar ? 0.0 2.0 0.0 6.0 +? CT N ? 0.0 2.0 0.0 6.0 +? CT N2 ? 0.0 3.0 0.0 6.0 +? CT N3 ? 1.4 3.0 0.0 9.0 +? CT NT ? 1.8 3.0 0.0 6.0 +? CT Nstar ? 0.0 2.0 0.0 6.0 +? CT OH ? 0.5 3.0 0.0 3.0 +? CT OS ? 1.15 3.0 0.0 3.0 +? CT S ? 1.0 3.0 0.0 3.0 +? CT SH ? 0.75 3.0 0.0 3.0 +? CV NB ? 4.8 2.0 180.0 2.0 +? CW Cstar ? 26.1 2.0 180.0 4.0 +? CW NA ? 6.0 2.0 180.0 4.0 +? CX N ? 0.0 2.0 0.0 6.0 +? CX N3 ? 1.4 3.0 0.0 9.0 +? OH P ? 0.75 3.0 0.0 3.0 +? OS P ? 0.75 3.0 0.0 3.0 +2C 2C C N 0.042 -4.0 0.0 1.0 +2C 2C C N 0.085 -3.0 180.0 1.0 +2C 2C C N 0.845 -2.0 180.0 1.0 +2C 2C C N 0.609 1.0 180.0 1.0 +2C 2C C O 0.0 1.0 0.0 1.0 +2C 2C C OH 0.066 -4.0 180.0 1.0 +2C 2C C OH 0.025 -3.0 180.0 1.0 +2C 2C C OH 1.104 -2.0 180.0 1.0 +2C 2C C OH 0.824 1.0 180.0 1.0 +2C 2C CO O2 0.064 -4.0 0.0 1.0 +2C 2C CO O2 0.39 2.0 180.0 1.0 +2C 2C CX C 0.145 -4.0 0.0 1.0 +2C 2C CX C 0.144 -3.0 0.0 1.0 +2C 2C CX C 0.393 -2.0 180.0 1.0 +2C 2C CX C 0.421 1.0 180.0 1.0 +2C 2C CX N 0.078 -4.0 0.0 1.0 +2C 2C CX N 0.144 -3.0 0.0 1.0 +2C 2C CX N 0.184 -2.0 180.0 1.0 +2C 2C CX N 0.1 1.0 180.0 1.0 +2C 2C CX N3 0.078 -4.0 0.0 1.0 +2C 2C CX N3 0.144 -3.0 0.0 1.0 +2C 2C CX N3 0.184 -2.0 180.0 1.0 +2C 2C CX N3 0.1 1.0 180.0 1.0 +2C 2C S CT 0.057 -4.0 0.0 1.0 +2C 2C S CT 0.414 -3.0 0.0 1.0 +2C 2C S CT 0.442 -2.0 0.0 1.0 +2C 2C S CT 0.247 1.0 180.0 1.0 +2C 3C CT HC 0.16 3.0 0.0 1.0 +2C 3C CX C 0.115 -4.0 0.0 1.0 +2C 3C CX C 0.113 -3.0 0.0 1.0 +2C 3C CX C 0.735 -2.0 180.0 1.0 +2C 3C CX C 0.162 1.0 0.0 1.0 +2C 3C CX N 0.097 -4.0 180.0 1.0 +2C 3C CX N 0.113 -3.0 0.0 1.0 +2C 3C CX N 0.144 -2.0 180.0 1.0 +2C 3C CX N 0.31 1.0 0.0 1.0 +2C 3C CX N3 0.097 -4.0 180.0 1.0 +2C 3C CX N3 0.113 -3.0 0.0 1.0 +2C 3C CX N3 0.144 -2.0 180.0 1.0 +2C 3C CX N3 0.31 1.0 0.0 1.0 +2C C OH HO 0.113 -4.0 0.0 1.0 +2C C OH HO 0.479 -3.0 0.0 1.0 +2C C OH HO 2.706 -2.0 180.0 1.0 +2C C OH HO 0.448 1.0 180.0 1.0 +2C CC CV H4 5.15 2.0 180.0 1.0 +2C CC CV NB 5.15 2.0 180.0 1.0 +2C CC CW H4 5.375 2.0 180.0 1.0 +2C CC CW NA 5.375 2.0 180.0 1.0 +2C CC NA CR 1.4 2.0 180.0 1.0 +2C CC NA H 1.4 2.0 180.0 1.0 +2C CC NB CR 2.4 2.0 180.0 1.0 +2C CX C N 0.0 -4.0 0.0 1.0 +2C CX C N 0.4 -3.0 0.0 1.0 +2C CX C N 0.2 -2.0 0.0 1.0 +2C CX C N 0.2 1.0 0.0 1.0 +2C CX N C 0.0 -4.0 0.0 1.0 +2C CX N C 0.8 -3.0 0.0 1.0 +2C CX N C 1.8 -2.0 0.0 1.0 +2C CX N C 2.0 1.0 0.0 1.0 +2C S CT H1 1.0 3.0 0.0 3.0 +2C S S 2C 0.379 -4.0 0.0 1.0 +2C S S 2C 0.682 -3.0 0.0 1.0 +2C S S 2C 4.48 -2.0 0.0 1.0 +2C S S 2C 0.42 1.0 0.0 1.0 +2C S S EP 0.0 3.0 0.0 1.0 +3C 2C CT HC 0.16 3.0 0.0 1.0 +3C 2C CX C 0.19 -4.0 0.0 1.0 +3C 2C CX C 0.144 -3.0 0.0 1.0 +3C 2C CX C 0.62 -2.0 180.0 1.0 +3C 2C CX C 0.706 1.0 0.0 1.0 +3C 2C CX N 0.073 -4.0 0.0 1.0 +3C 2C CX N 0.144 -3.0 0.0 1.0 +3C 2C CX N 0.259 -2.0 180.0 1.0 +3C 2C CX N 0.098 1.0 0.0 1.0 +3C 2C CX N3 0.073 -4.0 0.0 1.0 +3C 2C CX N3 0.144 -3.0 0.0 1.0 +3C 2C CX N3 0.259 -2.0 180.0 1.0 +3C 2C CX N3 0.098 1.0 0.0 1.0 +3C CX C N 0.0 -4.0 0.0 1.0 +3C CX C N 0.4 -3.0 0.0 1.0 +3C CX C N 0.2 -2.0 0.0 1.0 +3C CX C N 0.2 1.0 0.0 1.0 +3C CX N C 0.0 -4.0 0.0 1.0 +3C CX N C 0.8 -3.0 0.0 1.0 +3C CX N C 1.8 -2.0 0.0 1.0 +3C CX N C 2.0 1.0 0.0 1.0 +Br CT CT Br 0.0 -3.0 0.0 1.0 +Br CT CT Br 0.0 1.0 180.0 1.0 +Br CT CT H1 0.0 -3.0 0.0 1.0 +Br CT CT H1 0.55 1.0 0.0 1.0 +Br CT CT HC 0.0 -3.0 0.0 1.0 +Br CT CT HC 0.55 1.0 0.0 1.0 +C 2C 2C CX 0.138 -4.0 0.0 1.0 +C 2C 2C CX 0.412 -3.0 180.0 1.0 +C 2C 2C CX 0.083 -2.0 0.0 1.0 +C 2C 2C CX 0.196 1.0 180.0 1.0 +C 2C CX C 0.107 -4.0 0.0 1.0 +C 2C CX C 0.033 -3.0 0.0 1.0 +C 2C CX C 0.303 -2.0 180.0 1.0 +C 2C CX C 1.046 1.0 0.0 1.0 +C 2C CX N 0.059 -4.0 0.0 1.0 +C 2C CX N 0.033 -3.0 0.0 1.0 +C 2C CX N 0.297 -2.0 180.0 1.0 +C 2C CX N 0.688 1.0 180.0 1.0 +C 2C CX N3 0.059 -4.0 0.0 1.0 +C 2C CX N3 0.033 -3.0 0.0 1.0 +C 2C CX N3 0.297 -2.0 180.0 1.0 +C 2C CX N3 0.688 1.0 180.0 1.0 +C CX 2C CO 0.154 -4.0 0.0 1.0 +C CX 2C CO 0.058 -3.0 0.0 1.0 +C CX 2C CO 0.459 -2.0 180.0 1.0 +C CX 2C CO 0.424 1.0 0.0 1.0 +C CX 2C OH 0.129 -4.0 0.0 1.0 +C CX 2C OH 0.401 -3.0 0.0 1.0 +C CX 2C OH 0.218 -2.0 180.0 1.0 +C CX 2C OH 0.661 1.0 180.0 1.0 +C CX 2C S 0.278 -4.0 0.0 1.0 +C CX 2C S 0.323 -3.0 0.0 1.0 +C CX 2C S 0.394 -2.0 180.0 1.0 +C CX 2C S 0.602 1.0 0.0 1.0 +C CX 2C SH 0.075 -4.0 0.0 1.0 +C CX 2C SH 0.251 -3.0 0.0 1.0 +C CX 2C SH 0.337 -2.0 180.0 1.0 +C CX 2C SH 0.269 1.0 180.0 1.0 +C CX 3C CT 0.112 -4.0 0.0 1.0 +C CX 3C CT 0.148 -3.0 0.0 1.0 +C CX 3C CT 0.289 -2.0 180.0 1.0 +C CX 3C CT 0.406 1.0 180.0 1.0 +C CX 3C OH 0.156 -4.0 0.0 1.0 +C CX 3C OH 0.315 -3.0 0.0 1.0 +C CX 3C OH 0.119 -2.0 180.0 1.0 +C CX 3C OH 0.697 1.0 180.0 1.0 +C CX C8 C8 1.4 3.0 0.0 9.0 +C CX CT CA 0.012 -4.0 180.0 1.0 +C CX CT CA 0.192 -3.0 0.0 1.0 +C CX CT CA 0.469 -2.0 180.0 1.0 +C CX CT CA 0.055 1.0 0.0 1.0 +C CX CT CC 0.025 -4.0 0.0 1.0 +C CX CT CC 0.219 -3.0 0.0 1.0 +C CX CT CC 0.244 -2.0 180.0 1.0 +C CX CT CC 0.143 1.0 180.0 1.0 +C CX CT Cstar 0.074 -4.0 0.0 1.0 +C CX CT Cstar 0.234 -3.0 0.0 1.0 +C CX CT Cstar 0.353 -2.0 180.0 1.0 +C CX CT Cstar 0.017 1.0 180.0 1.0 +C CX N C 0.0 -4.0 0.0 1.0 +C CX N C 0.42 -3.0 0.0 1.0 +C CX N C 0.27 -2.0 0.0 1.0 +C CX N C 0.0 1.0 0.0 1.0 +C N CT CT 0.0 -4.0 0.0 1.0 +C N CT CT 0.4 -3.0 0.0 1.0 +C N CT CT 2.0 -2.0 0.0 1.0 +C N CT CT 2.0 1.0 0.0 1.0 +C N CX C8 0.0 -4.0 0.0 1.0 +C N CX C8 0.8 -3.0 0.0 1.0 +C N CX C8 1.8 -2.0 0.0 1.0 +C N CX C8 2.0 1.0 0.0 1.0 +C N CX CT 0.0 -4.0 0.0 1.0 +C N CX CT 0.8 -3.0 0.0 1.0 +C N CX CT 1.8 -2.0 0.0 1.0 +C N CX CT 2.0 1.0 0.0 1.0 +C OS CT CT 0.383 -3.0 0.0 1.0 +C OS CT CT 0.8 1.0 180.0 1.0 +C4 C4 C O 0.3 -3.0 0.0 1.0 +C4 C4 C O 2.175 2.0 180.0 1.0 +C4 C4 CT HC 0.38 -3.0 180.0 1.0 +C4 C4 CT HC 1.15 1.0 0.0 1.0 +C4 Nstar CT OS 0.31033 -4.0 32.159 1.0 +C4 Nstar CT OS 0.93747 -3.0 185.8774 1.0 +C4 Nstar CT OS 1.63459 -2.0 16.4766 1.0 +C4 Nstar CT OS 1.22506 1.0 146.9892 1.0 +C5 Nstar CT OS 0.30917 -4.0 19.0921 1.0 +C5 Nstar CT OS 0.45754 -3.0 171.5787 1.0 +C5 Nstar CT OS 1.07403 -2.0 15.636 1.0 +C5 Nstar CT OS 0.96561 1.0 68.7902 1.0 +C8 C8 C8 C8 0.18 -3.0 0.0 1.0 +C8 C8 C8 C8 0.25 -2.0 180.0 1.0 +C8 C8 C8 C8 0.2 1.0 180.0 1.0 +C8 C8 C8 CX 0.18 -3.0 0.0 1.0 +C8 C8 C8 CX 0.25 -2.0 180.0 1.0 +C8 C8 C8 CX 0.2 1.0 180.0 1.0 +C8 C8 C8 HC 0.16 3.0 0.0 1.0 +C8 C8 C8 N2 1.4 3.0 0.0 9.0 +C8 C8 C8 N3 1.4 3.0 0.0 9.0 +C8 C8 CX N 1.4 3.0 0.0 9.0 +C8 C8 CX N3 1.4 3.0 0.0 9.0 +C8 C8 N2 CA 0.0 -3.0 0.0 1.0 +C8 C8 N2 CA 0.0 1.0 0.0 1.0 +C8 C8 N3 H 1.4 3.0 0.0 9.0 +C8 CX C N 0.0 -4.0 0.0 1.0 +C8 CX C N 0.4 -3.0 0.0 1.0 +C8 CX C N 0.2 -2.0 0.0 1.0 +C8 CX C N 0.2 1.0 0.0 1.0 +C8 N2 CA N2 0.0 -4.0 0.0 1.0 +C8 N2 CA N2 2.4 2.0 180.0 1.0 +CA C OH HO 0.065 -4.0 0.0 1.0 +CA C OH HO 0.0 -3.0 0.0 1.0 +CA C OH HO 0.883 -2.0 180.0 1.0 +CA C OH HO 0.0 1.0 0.0 1.0 +CA CA CT CX 0.048 -4.0 180.0 1.0 +CA CA CT CX 0.0 -3.0 0.0 1.0 +CA CA CT CX 0.069 -2.0 180.0 1.0 +CA CA CT CX 0.0 1.0 0.0 1.0 +CA CT CX N 0.007 -4.0 180.0 1.0 +CA CT CX N 0.192 -3.0 0.0 1.0 +CA CT CX N 0.29 -2.0 180.0 1.0 +CA CT CX N 0.012 1.0 180.0 1.0 +CA CT CX N3 0.007 -4.0 180.0 1.0 +CA CT CX N3 0.192 -3.0 0.0 1.0 +CA CT CX N3 0.29 -2.0 180.0 1.0 +CA CT CX N3 0.012 1.0 180.0 1.0 +CA OS P OP 0.0 -3.0 180.0 1.0 +CA OS P OP 0.0 1.0 180.0 1.0 +CB Cstar 2C HC 0.0 2.0 0.0 1.0 +CB Cstar CT CX 0.095 -4.0 180.0 1.0 +CB Cstar CT CX 0.819 -3.0 0.0 1.0 +CB Cstar CT CX 0.408 -2.0 0.0 1.0 +CB Cstar CT CX 0.365 1.0 0.0 1.0 +CC CT CX N 0.089 -4.0 0.0 1.0 +CC CT CX N 0.219 -3.0 0.0 1.0 +CC CT CX N 0.221 -2.0 180.0 1.0 +CC CT CX N 0.306 1.0 180.0 1.0 +CC CT CX N3 0.089 -4.0 0.0 1.0 +CC CT CX N3 0.219 -3.0 0.0 1.0 +CC CT CX N3 0.221 -2.0 180.0 1.0 +CC CT CX N3 0.306 1.0 180.0 1.0 +CC NA P OP 0.24 3.0 0.0 1.0 +CI CT CT CT 0.18 -3.0 0.0 1.0 +CI CT CT CT 0.25 -2.0 180.0 1.0 +CI CT CT CT 0.2 1.0 180.0 1.0 +CI CT OS CT 0.383 -3.0 0.0 1.0 +CI CT OS CT 0.1 2.0 180.0 1.0 +CI OS P OH 0.354858 -3.0 357.24748 1.0 +CI OS P OH 1.256531 -2.0 351.9596 1.0 +CI OS P OH 0.185181 1.0 31.79508 1.0 +CI OS P OS 0.354858 -3.0 357.24748 1.0 +CI OS P OS 1.256531 -2.0 351.9596 1.0 +CI OS P OS 0.185181 1.0 31.79508 1.0 +CK Nstar CT OS 0.0 -2.0 0.0 1.0 +CK Nstar CT OS 2.5 1.0 0.0 1.0 +CM CM C O 0.3 -3.0 0.0 1.0 +CM CM C O 2.175 2.0 180.0 1.0 +CM CM CT HC 0.38 -3.0 180.0 1.0 +CM CM CT HC 1.15 1.0 0.0 1.0 +CM CM OS EP 0.0 2.0 180.0 1.0 +CM Nstar CT OS 0.0 -2.0 0.0 1.0 +CM Nstar CT OS 2.5 1.0 0.0 1.0 +CO 2C 2C CX 0.056 -4.0 180.0 1.0 +CO 2C 2C CX 0.608 -3.0 180.0 1.0 +CO 2C 2C CX 0.222 -2.0 180.0 1.0 +CO 2C 2C CX 1.367 1.0 180.0 1.0 +CO 2C CX N 0.089 -4.0 0.0 1.0 +CO 2C CX N 0.058 -3.0 0.0 1.0 +CO 2C CX N 0.647 -2.0 180.0 1.0 +CO 2C CX N 2.154 1.0 180.0 1.0 +CO 2C CX N3 0.089 -4.0 0.0 1.0 +CO 2C CX N3 0.058 -3.0 0.0 1.0 +CO 2C CX N3 0.647 -2.0 180.0 1.0 +CO 2C CX N3 2.154 1.0 180.0 1.0 +CP Nstar CT OS 0.25602 -4.0 3.9746 1.0 +CP Nstar CT OS 0.44273 -3.0 168.6503 1.0 +CP Nstar CT OS 1.06546 -2.0 6.2286 1.0 +CP Nstar CT OS 0.7051 1.0 74.7558 1.0 +CR NA P OP 0.0 3.0 0.0 1.0 +CS CS C O 0.3 -3.0 0.0 1.0 +CS CS C O 2.175 2.0 180.0 1.0 +CS CS CT HC 0.38 -3.0 180.0 1.0 +CS CS CT HC 1.15 1.0 0.0 1.0 +CS CS OS EP 0.0 2.0 180.0 1.0 +CS Nstar CT OS 0.35148 -4.0 16.0016 1.0 +CS Nstar CT OS 0.5815 -3.0 179.3474 1.0 +CS Nstar CT OS 1.74876 -2.0 16.7648 1.0 +CS Nstar CT OS 1.02514 1.0 149.8583 1.0 +CT 2C 3C CT 0.224 -4.0 0.0 1.0 +CT 2C 3C CT 0.107 -3.0 0.0 1.0 +CT 2C 3C CT 0.077 -2.0 180.0 1.0 +CT 2C 3C CT 0.202 1.0 0.0 1.0 +CT 2C 3C CX 0.23 -4.0 0.0 1.0 +CT 2C 3C CX 0.107 -3.0 0.0 1.0 +CT 2C 3C CX 0.053 -2.0 0.0 1.0 +CT 2C 3C CX 0.447 1.0 0.0 1.0 +CT 2C 3C HC 0.16 3.0 0.0 1.0 +CT 3C 2C CX 0.179 -4.0 0.0 1.0 +CT 3C 2C CX 0.142 -3.0 0.0 1.0 +CT 3C 2C CX 0.027 -2.0 180.0 1.0 +CT 3C 2C CX 0.379 1.0 0.0 1.0 +CT 3C 2C HC 0.16 3.0 0.0 1.0 +CT 3C CT HC 0.16 3.0 0.0 1.0 +CT 3C CX N 0.001 -4.0 180.0 1.0 +CT 3C CX N 0.148 -3.0 0.0 1.0 +CT 3C CX N 0.216 -2.0 180.0 1.0 +CT 3C CX N 0.337 1.0 0.0 1.0 +CT 3C CX N3 0.001 -4.0 180.0 1.0 +CT 3C CX N3 0.148 -3.0 0.0 1.0 +CT 3C CX N3 0.216 -2.0 180.0 1.0 +CT 3C CX N3 0.337 1.0 0.0 1.0 +CT 3C OH HO 0.048 -4.0 0.0 1.0 +CT 3C OH HO 0.236 -3.0 0.0 1.0 +CT 3C OH HO 0.079 -2.0 180.0 1.0 +CT 3C OH HO 0.643 1.0 0.0 1.0 +CT C N EP 0.0 2.0 180.0 1.0 +CT CM CM CT 6.65 -2.0 180.0 1.0 +CT CM CM CT 1.9 1.0 180.0 1.0 +CT CS CS CT 6.65 -2.0 180.0 1.0 +CT CS CS CT 1.9 1.0 180.0 1.0 +CT CT C N 0.0 -4.0 0.0 1.0 +CT CT C N 0.4 -3.0 0.0 1.0 +CT CT C N 0.2 -2.0 0.0 1.0 +CT CT C N 0.2 1.0 0.0 1.0 +CT CT CI OH 0.96283 -3.0 348.09535 1.0 +CT CT CI OH 0.092102 -2.0 295.63279 1.0 +CT CT CI OH 1.17804 1.0 190.97653 1.0 +CT CT CI OS 0.96283 -3.0 348.09535 1.0 +CT CT CI OS 0.092102 -2.0 295.63279 1.0 +CT CT CI OS 1.17804 1.0 190.97653 1.0 +CT CT CT CT 0.18 -3.0 0.0 1.0 +CT CT CT CT 0.25 -2.0 180.0 1.0 +CT CT CT CT 0.2 1.0 180.0 1.0 +CT CT CT CX 0.18 -3.0 0.0 1.0 +CT CT CT CX 0.25 -2.0 180.0 1.0 +CT CT CT CX 0.2 1.0 180.0 1.0 +CT CT CT HC 0.16 3.0 0.0 1.0 +CT CT NT CT 0.3 -3.0 0.0 1.0 +CT CT NT CT 0.48 2.0 180.0 1.0 +CT CT NT EP 0.0 3.0 0.0 1.0 +CT CT OH EP 0.0 3.0 0.0 1.0 +CT CT OH HO 0.16 -3.0 0.0 1.0 +CT CT OH HO 0.25 1.0 0.0 1.0 +CT CT OS CT 0.383 -3.0 0.0 1.0 +CT CT OS CT 0.1 2.0 180.0 1.0 +CT CT OS EP 0.0 3.0 0.0 1.0 +CT CX C N 0.0 -4.0 0.0 1.0 +CT CX C N 0.4 -3.0 0.0 1.0 +CT CX C N 0.2 -2.0 0.0 1.0 +CT CX C N 0.2 1.0 0.0 1.0 +CT CZ CZ HZ 0.0 1.0 0.0 1.0 +CT OS C O 2.7 -2.0 180.0 1.0 +CT OS C O 1.4 1.0 180.0 1.0 +CT OS CT Nstar 0.383 -3.0 0.0 1.0 +CT OS CT Nstar 0.65 2.0 0.0 1.0 +CT OS CT OS 0.1 -3.0 0.0 1.0 +CT OS CT OS 0.85 -2.0 180.0 1.0 +CT OS CT OS 1.35 1.0 180.0 1.0 +CT OS P OH 0.25 -3.0 0.0 1.0 +CT OS P OH 1.2 2.0 0.0 1.0 +CT OS P OS 0.25 -3.0 0.0 1.0 +CT OS P OS 1.2 2.0 0.0 1.0 +CT S S CT 0.6 -3.0 0.0 1.0 +CT S S CT 3.5 2.0 0.0 1.0 +CT S S EP 0.0 3.0 0.0 1.0 +CV CC 2C HC 0.0 2.0 0.0 1.0 +CV CC CT CX 0.01 -4.0 180.0 1.0 +CV CC CT CX 0.122 -3.0 180.0 1.0 +CV CC CT CX 0.75 -2.0 0.0 1.0 +CV CC CT CX 0.674 1.0 180.0 1.0 +CW CC 2C HC 0.0 2.0 0.0 1.0 +CW Cstar 2C HC 0.0 2.0 0.0 1.0 +CW Cstar CT CX 0.0 -4.0 0.0 1.0 +CW Cstar CT CX 0.0 -3.0 0.0 1.0 +CW Cstar CT CX 0.0 -2.0 0.0 1.0 +CW Cstar CT CX 0.0 1.0 0.0 1.0 +CX 2C 2C HC 0.16 3.0 0.0 1.0 +CX 2C 2C S 0.028 -4.0 0.0 1.0 +CX 2C 2C S 0.016 -3.0 0.0 1.0 +CX 2C 2C S 0.245 -2.0 0.0 1.0 +CX 2C 2C S 0.417 1.0 0.0 1.0 +CX 2C 3C HC 0.16 3.0 0.0 1.0 +CX 2C C N 0.008 -4.0 0.0 1.0 +CX 2C C N 0.301 -3.0 180.0 1.0 +CX 2C C N 0.485 -2.0 180.0 1.0 +CX 2C C N 0.828 1.0 180.0 1.0 +CX 2C C O 0.0 1.0 0.0 1.0 +CX 2C C OH 0.199 -4.0 180.0 1.0 +CX 2C C OH 0.008 -3.0 0.0 1.0 +CX 2C C OH 0.575 -2.0 180.0 1.0 +CX 2C C OH 1.199 1.0 180.0 1.0 +CX 2C CO O2 0.031 -4.0 180.0 1.0 +CX 2C CO O2 0.0 -3.0 0.0 1.0 +CX 2C CO O2 0.769 -2.0 180.0 1.0 +CX 2C CO O2 0.0 1.0 0.0 1.0 +CX 2C OH HO 0.007 -4.0 0.0 1.0 +CX 2C OH HO 0.267 -3.0 0.0 1.0 +CX 2C OH HO 0.444 -2.0 0.0 1.0 +CX 2C OH HO 0.211 1.0 0.0 1.0 +CX 2C S S 0.135 -4.0 180.0 1.0 +CX 2C S S 0.302 -3.0 0.0 1.0 +CX 2C S S 0.666 -2.0 0.0 1.0 +CX 2C S S 0.056 1.0 0.0 1.0 +CX 2C SH HS 0.03 -4.0 0.0 1.0 +CX 2C SH HS 0.252 -3.0 0.0 1.0 +CX 2C SH HS 0.612 -2.0 0.0 1.0 +CX 2C SH HS 0.092 1.0 0.0 1.0 +CX 3C 2C HC 0.16 3.0 0.0 1.0 +CX 3C CT HC 0.16 3.0 0.0 1.0 +CX 3C OH HO 0.013 -4.0 0.0 1.0 +CX 3C OH HO 0.236 -3.0 0.0 1.0 +CX 3C OH HO 0.251 -2.0 0.0 1.0 +CX 3C OH HO 0.006 1.0 180.0 1.0 +CX C8 C8 HC 0.16 3.0 0.0 1.0 +CX CT C N 0.0 -4.0 0.0 1.0 +CX CT C N 0.4 -3.0 0.0 1.0 +CX CT C N 0.2 -2.0 0.0 1.0 +CX CT C N 0.2 1.0 0.0 1.0 +CX CT CC NA 0.037 -4.0 180.0 1.0 +CX CT CC NA 0.686 -3.0 0.0 1.0 +CX CT CC NA 0.392 -2.0 180.0 1.0 +CX CT CC NA 0.16 1.0 180.0 1.0 +CX CT CC NB 0.047 -4.0 180.0 1.0 +CX CT CC NB 0.74 -3.0 0.0 1.0 +CX CT CC NB 0.204 -2.0 0.0 1.0 +CX CT CC NB 0.69 1.0 0.0 1.0 +CX CT CT HC 0.16 3.0 0.0 1.0 +CX CT OH HO 0.16 -3.0 0.0 1.0 +CX CT OH HO 0.25 1.0 0.0 1.0 +Cl CT CT Cl 0.0 -3.0 0.0 1.0 +Cl CT CT Cl 0.45 1.0 180.0 1.0 +Cl CT CT H1 0.0 -3.0 0.0 1.0 +Cl CT CT H1 0.25 1.0 0.0 1.0 +Cl CT CT HC 0.0 -3.0 0.0 1.0 +Cl CT CT HC 0.25 1.0 0.0 1.0 +Cstar CT CX N 0.031 -4.0 0.0 1.0 +Cstar CT CX N 0.234 -3.0 0.0 1.0 +Cstar CT CX N 0.313 -2.0 180.0 1.0 +Cstar CT CX N 0.079 1.0 0.0 1.0 +Cstar CT CX N3 0.031 -4.0 0.0 1.0 +Cstar CT CX N3 0.234 -3.0 0.0 1.0 +Cstar CT CX N3 0.313 -2.0 180.0 1.0 +Cstar CT CX N3 0.079 1.0 0.0 1.0 +EP N C O 0.0 2.0 180.0 1.0 +EP NT CT H1 0.0 3.0 0.0 1.0 +EP OH CT H1 0.0 3.0 0.0 1.0 +EP OS CM H4 0.0 2.0 180.0 1.0 +EP OS CM HA 0.0 2.0 180.0 1.0 +EP OS CS H4 0.0 2.0 180.0 1.0 +EP OS CS HA 0.0 2.0 180.0 1.0 +EP OS CT H1 0.0 3.0 0.0 1.0 +EP OS CT H2 0.0 3.0 0.0 1.0 +EP S S EP 0.0 3.0 0.0 1.0 +F CT CT F 0.0 -3.0 0.0 1.0 +F CT CT F 1.2 1.0 180.0 1.0 +F CT CT H1 0.0 -3.0 0.0 1.0 +F CT CT H1 0.19 1.0 0.0 1.0 +F CT CT HC 0.0 -3.0 0.0 1.0 +F CT CT HC 0.19 1.0 0.0 1.0 +H N C O 2.5 -2.0 180.0 1.0 +H N C O 2.0 1.0 0.0 1.0 +H N2 CA N2 0.0 -4.0 0.0 1.0 +H N2 CA N2 2.4 2.0 180.0 1.0 +H1 2C OH HO 0.5 3.0 0.0 3.0 +H1 3C CT HC 1.4 3.0 0.0 9.0 +H1 3C OH HO 0.5 3.0 0.0 3.0 +H1 CI CT OH 0.0 -3.0 0.0 1.0 +H1 CI CT OH 0.25 1.0 0.0 1.0 +H1 CI CT OS 0.0 -3.0 0.0 1.0 +H1 CI CT OS 0.25 1.0 0.0 1.0 +H1 CT C O 0.08 -3.0 180.0 1.0 +H1 CT C O 0.0 -2.0 0.0 1.0 +H1 CT C O 0.8 1.0 0.0 1.0 +H1 CT CI OH 0.0 -3.0 0.0 1.0 +H1 CT CI OH 0.25 1.0 0.0 1.0 +H1 CT CI OS 0.0 -3.0 0.0 1.0 +H1 CT CI OS 0.25 1.0 0.0 1.0 +H1 CT CT OH 0.0 -3.0 0.0 1.0 +H1 CT CT OH 0.25 1.0 0.0 1.0 +H1 CT CT OS 0.0 -3.0 0.0 1.0 +H1 CT CT OS 0.25 1.0 0.0 1.0 +H1 CX 2C OH 0.0 -3.0 0.0 1.0 +H1 CX 2C OH 0.25 1.0 0.0 1.0 +H1 CX 3C OH 0.0 -3.0 0.0 1.0 +H1 CX 3C OH 0.25 1.0 0.0 1.0 +H1 CX C O 0.08 -3.0 180.0 1.0 +H1 CX C O 0.0 -2.0 0.0 1.0 +H1 CX C O 0.8 1.0 0.0 1.0 +H1 CX CT OH 0.0 -3.0 0.0 1.0 +H1 CX CT OH 0.25 1.0 0.0 1.0 +HC 2C 2C HC 0.15 3.0 0.0 1.0 +HC 2C 3C HC 0.15 3.0 0.0 1.0 +HC 2C C N 0.0 2.0 0.0 1.0 +HC 2C C O 0.08 -3.0 180.0 1.0 +HC 2C C O 0.0 -2.0 0.0 1.0 +HC 2C C O 0.8 1.0 0.0 1.0 +HC 2C C OH 0.0 2.0 0.0 1.0 +HC 2C CC NA 0.0 2.0 0.0 1.0 +HC 2C CC NB 0.0 2.0 0.0 1.0 +HC 2C CO O2 0.0 2.0 0.0 1.0 +HC 2C CT HC 0.15 3.0 0.0 1.0 +HC 3C CT HC 0.15 3.0 0.0 1.0 +HC C8 C8 HC 0.15 3.0 0.0 1.0 +HC CT 3C OH 0.0 -3.0 0.0 1.0 +HC CT 3C OH 0.25 1.0 0.0 1.0 +HC CT C O 0.08 -3.0 180.0 1.0 +HC CT C O 0.0 -2.0 0.0 1.0 +HC CT C O 0.8 1.0 0.0 1.0 +HC CT CT HC 0.15 3.0 0.0 1.0 +HC CT CT OH 0.0 -3.0 0.0 1.0 +HC CT CT OH 0.25 1.0 0.0 1.0 +HC CT CT OS 0.0 -3.0 0.0 1.0 +HC CT CT OS 0.25 1.0 0.0 1.0 +HO OH C O 2.3 -2.0 180.0 1.0 +HO OH C O 1.9 1.0 0.0 1.0 +N C CX N 0.0 -4.0 0.0 1.0 +N C CX N 0.55 -3.0 180.0 1.0 +N C CX N 1.58 -2.0 180.0 1.0 +N C CX N 0.45 1.0 180.0 1.0 +N CT CT OH 0.0 -4.0 0.0 1.0 +N CT CT OH 0.156 -3.0 0.0 1.0 +N CT CT OH 1.49 -2.0 0.0 1.0 +N CT CT OH 0.0 1.0 0.0 1.0 +N CX 2C OH 0.16 -4.0 0.0 1.0 +N CX 2C OH 0.401 -3.0 0.0 1.0 +N CX 2C OH 0.246 -2.0 180.0 1.0 +N CX 2C OH 0.666 1.0 0.0 1.0 +N CX 2C S 0.064 -4.0 0.0 1.0 +N CX 2C S 0.323 -3.0 0.0 1.0 +N CX 2C S 0.021 -2.0 180.0 1.0 +N CX 2C S 0.469 1.0 0.0 1.0 +N CX 2C SH 0.033 -4.0 0.0 1.0 +N CX 2C SH 0.251 -3.0 0.0 1.0 +N CX 2C SH 0.486 -2.0 180.0 1.0 +N CX 2C SH 0.154 1.0 0.0 1.0 +N CX 3C OH 0.095 -4.0 0.0 1.0 +N CX 3C OH 0.315 -3.0 0.0 1.0 +N CX 3C OH 0.006 -2.0 0.0 1.0 +N CX 3C OH 0.674 1.0 0.0 1.0 +N3 CX 2C OH 0.16 -4.0 0.0 1.0 +N3 CX 2C OH 0.401 -3.0 0.0 1.0 +N3 CX 2C OH 0.246 -2.0 180.0 1.0 +N3 CX 2C OH 0.666 1.0 0.0 1.0 +N3 CX 2C S 0.064 -4.0 0.0 1.0 +N3 CX 2C S 0.323 -3.0 0.0 1.0 +N3 CX 2C S 0.021 -2.0 180.0 1.0 +N3 CX 2C S 0.469 1.0 0.0 1.0 +N3 CX 2C SH 0.033 -4.0 0.0 1.0 +N3 CX 2C SH 0.251 -3.0 0.0 1.0 +N3 CX 2C SH 0.486 -2.0 180.0 1.0 +N3 CX 2C SH 0.154 1.0 0.0 1.0 +N3 CX 3C OH 0.095 -4.0 0.0 1.0 +N3 CX 3C OH 0.315 -3.0 0.0 1.0 +N3 CX 3C OH 0.006 -2.0 0.0 1.0 +N3 CX 3C OH 0.674 1.0 0.0 1.0 +OH CT CT OH 0.144 -3.0 0.0 1.0 +OH CT CT OH 1.175 2.0 0.0 1.0 +OH CT CT OS 0.144 -3.0 0.0 1.0 +OH CT CT OS 1.175 2.0 0.0 1.0 +OS CT CT OS 0.144 -3.0 0.0 1.0 +OS CT CT OS 1.175 2.0 0.0 1.0 +N CX CT CG 0.152093 -1.0 0.0 1.0 +N CX CT CG 0.172788 -2.0 180.0 1.0 +N CX CT CG 0.490342 -3.0 0.0 1.0 +N CX CT CG 0.045151 4.0 180.0 1.0 +N CX 2C OR 0.568610 -1.0 0.0 1.0 +N CX 2C OR 2.135747 -2.0 0.0 1.0 +N CX 2C OR 0.528750 -3.0 0.0 1.0 +N CX 2C OR 1.001315 4.0 180.0 1.0 +N CX 3C OR 1.618134 -1.0 0.0 1.0 +N CX 3C OR 3.587218 -2.0 0.0 1.0 +N CX 3C OR 0.382207 -3.0 180.0 1.0 +N CX 3C OR 1.155987 4.0 180.0 1.0 +CX CT CG CA 1.612275 -1.0 180.0 1.0 +CX CT CG CA 0.668517 -2.0 0.0 1.0 +CX CT CG CA 0.811112 -3.0 0.0 1.0 +CX CT CG CA 0.060012 4.0 0.0 1.0 +OR P OQ HO 2.882939 -1.0 180.0 1.0 +OR P OQ HO 8.414260 -2.0 0.0 1.0 +OR P OQ HO 1.286146 -3.0 180.0 1.0 +OR P OQ HO 3.811133 4.0 0.0 1.0 +CA C OV P 1.978807 -1.0 0.0 1.0 +CA C OV P 0.822761 -2.0 180.0 1.0 +CA C OV P 4.128925 -3.0 180.0 1.0 +CA C OV P 0.552489 4.0 0.0 1.0 +CX 2C OR P 0.718472 -1.0 180.0 1.0 +CX 2C OR P 1.245926 -2.0 0.0 1.0 +CX 2C OR P 0.281261 -3.0 0.0 1.0 +CX 2C OR P 0.698948 4.0 180.0 1.0 +CX 3C OR P 1.219656 -1.0 180.0 1.0 +CX 3C OR P 0.283841 -2.0 0.0 1.0 +CX 3C OR P 1.326347 -3.0 0.0 1.0 +CX 3C OR P 0.048013 4.0 0.0 1.0 +CA C OR P 17.97529 -1.0 180.0 1.0 +CA C OR P 1.361336 -2.0 180.0 1.0 +CA C OR P 1.356729 -3.0 180.0 1.0 +CA C OR P 0.569342 4.0 0.0 1.0 +C OV P OT 0.478425 3.0 180.0 1.0 +2C OR P OP 0.310007 3.0 0.0 1.0 +3C OR P OP 0.169699 3.0 0.0 1.0 +C OR P OP 1.818751 3.0 0.0 1.0 +N CX 2C OZ 4.756087 -1.0 180.0 1.0 +N CX 2C OZ 2.944541 -2.0 0.0 1.0 +N CX 2C OZ 4.185407 -3.0 0.0 1.0 +N CX 2C OZ 1.023558 4.0 0.0 1.0 +CX 2C OZ P 9.760012 -1.0 180.0 1.0 +CX 2C OZ P 5.220046 -2.0 180.0 1.0 +CX 2C OZ P 0.900465 -3.0 0.0 1.0 +CX 2C OZ P 2.088619 4.0 180.0 1.0 +2C OZ P OX 1.380772 3.0 0.0 1.0 +N CX 3C OZ 2.526785 -1.0 180.0 1.0 +N CX 3C OZ 2.862925 -2.0 0.0 1.0 +N CX 3C OZ 2.367925 -3.0 0.0 1.0 +N CX 3C OZ 3.293070 4.0 0.0 1.0 +CX 3C OZ P 3.860126 -1.0 180.0 1.0 +CX 3C OZ P 1.912253 -2.0 180.0 1.0 +CX 3C OZ P 4.361018 -3.0 0.0 1.0 +CX 3C OZ P 0.201139 4.0 180.0 1.0 +3C OZ P OX 0.892577 3.0 180.0 1.0 +CC NA P OP 0.021517 3.0 180.0 1.0 +CW NA P OP 0.181761 3.0 0.0 1.0 +NA P OQ HO 0.980088 -1.0 180.0 1.0 +NA P OQ HO 1.740034 -2.0 0.0 1.0 +NA P OQ HO 0.396909 -3.0 0.0 1.0 +NA P OQ HO 0.030054 4.0 0.0 1.0 +H1 2C OZ P 0.0 -1.0 0.0 1.0 +H1 2C OZ P 0.0 -2.0 0.0 1.0 +H1 2C OZ P 0.0 -3.0 0.0 1.0 +H1 2C OZ P 0.0 4.0 0.0 1.0 +H1 3C OZ P 0.0 -1.0 0.0 1.0 +H1 3C OZ P 0.0 -2.0 0.0 1.0 +H1 3C OZ P 0.0 -3.0 0.0 1.0 +H1 3C OZ P 0.0 4.0 0.0 1.0 +H1 3C OR P 0.0 -1.0 0.0 1.0 +H1 3C OR P 0.0 -2.0 0.0 1.0 +H1 3C OR P 0.0 -3.0 0.0 1.0 +H1 3C OR P 0.0 4.0 0.0 1.0 +CT 3C OZ P 0.0 -1.0 0.0 1.0 +CT 3C OZ P 0.0 -2.0 0.0 1.0 +CT 3C OZ P 0.0 -3.0 0.0 1.0 +CT 3C OZ P 0.0 4.0 0.0 1.0 +CT 3C OR P 0.0 -1.0 0.0 1.0 +CT 3C OR P 0.0 -2.0 0.0 1.0 +CT 3C OR P 0.0 -3.0 0.0 1.0 +CT 3C OR P 0.0 4.0 0.0 1.0 +HC CT 3C OZ 0.0 -1.0 0.0 1.0 +HC CT 3C OZ 0.0 -2.0 0.0 1.0 +HC CT 3C OZ 0.0 -3.0 0.0 1.0 +HC CT 3C OZ 0.0 4.0 0.0 1.0 +HC CT 3C OR 0.0 -1.0 0.0 1.0 +HC CT 3C OR 0.0 -2.0 0.0 1.0 +HC CT 3C OR 0.0 -3.0 0.0 1.0 +HC CT 3C OR 0.0 4.0 0.0 1.0 +H1 2C OR P 0.0 -1.0 0.0 1.0 +H1 2C OR P 0.0 -2.0 0.0 1.0 +H1 2C OR P 0.0 -3.0 0.0 1.0 +H1 2C OR P 0.0 4.0 0.0 1.0 +2C OR P OQ 0.0 -1.0 0.0 1.0 +2C OR P OQ 0.0 -2.0 0.0 1.0 +2C OR P OQ 0.0 -3.0 0.0 1.0 +2C OR P OQ 0.0 4.0 0.0 1.0 +3C OR P OQ 0.0 -1.0 0.0 1.0 +3C OR P OQ 0.0 -2.0 0.0 1.0 +3C OR P OQ 0.0 -3.0 0.0 1.0 +3C OR P OQ 0.0 4.0 0.0 1.0 +C OR P OQ 0.0 -1.0 0.0 1.0 +C OR P OQ 0.0 -2.0 0.0 1.0 +C OR P OQ 0.0 -3.0 0.0 1.0 +C OR P OQ 0.0 4.0 0.0 1.0 +OP P OQ HO 0.0 -1.0 0.0 1.0 +OP P OQ HO 0.0 -2.0 0.0 1.0 +OP P OQ HO 0.0 -3.0 0.0 1.0 +OP P OQ HO 0.0 4.0 0.0 1.0 +CA CA CG CA 0.0 2.0 180.0 1.0 +HA CA CG CA 0.0 2.0 180.0 1.0 +CA CG CA HA 0.0 2.0 180.0 1.0 +HC CT CG CA 0.0 2.0 180.0 1.0 +CT CG CA CA 0.0 2.0 180.0 1.0 +CT CG CA HA 0.0 2.0 180.0 1.0 +CW NA P OQ 0.0 3.0 0.0 1.0 +CC NA P OQ 0.0 3.0 0.0 1.0 +CR NA P OQ 0.0 3.0 0.0 1.0 +cD cD cD cD 0.1000 -5.0 0.0 1.0 ! POPC +cD cD cD cD 0.1000 -4.0 0.0 1.0 +cD cD cD cD 0.3000 -3.0 0.0 1.0 +cD cD cD cD 0.1000 -2.0 0.0 1.0 +cD cD cD cD 0.1000 1.0 0.0 1.0 +cA oT pA oP 0.0000 -5.0 0.0 1.0 +cA oT pA oP 0.0000 -4.0 0.0 1.0 +cA oT pA oP 0.0000 -3.0 0.0 1.0 +cA oT pA oP 0.2000 -2.0 0.0 1.0 +cA oT pA oP 0.0000 1.0 0.0 1.0 +hE cA oT pA 0.0000 -5.0 0.0 1.0 +hE cA oT pA 0.0000 -4.0 0.0 1.0 +hE cA oT pA 0.3830 -3.0 0.0 1.0 +hE cA oT pA 0.0000 -2.0 0.0 1.0 +hE cA oT pA 0.0000 1.0 0.0 1.0 +oS cA cA cA 0.0000 -5.0 0.0 1.0 +oS cA cA cA 0.0000 -4.0 0.0 1.0 +oS cA cA cA 0.0000 -3.0 0.0 1.0 +oS cA cA cA 0.0000 -2.0 0.0 1.0 +oS cA cA cA 0.0000 1.0 0.0 1.0 +oT cA cA oS 0.0000 -5.0 0.0 1.0 +oT cA cA oS 0.0000 -4.0 0.0 1.0 +oT cA cA oS 0.0000 -3.0 0.0 1.0 +oT cA cA oS 0.0000 -2.0 0.0 1.0 +oT cA cA oS 0.0000 1.0 0.0 1.0 +cC oS cA cA -0.2000 -3.0 300.0 1.0 +cC oS cA cA -0.3000 -2.0 240.0 1.0 +cC oS cA cA -0.1000 1.0 0.0 1.0 +oS cA cA oS 1.0000 -3.0 0.0 1.0 +oS cA cA oS 0.3000 -2.0 0.0 1.0 +oS cA cA oS -0.1000 1.0 180.0 1.0 +cA oT pA oT 0.6000 -3.0 0.0 1.0 +cA oT pA oT 2.3000 2.0 0.0 1.0 +cA cA oT pA 0.0000 -3.0 0.0 1.0 +cA cA oT pA -0.8000 2.0 180.0 1.0 +cA cA cA oT 0.4000 -3.0 60.0 1.0 +cA cA cA oT 0.2000 -2.0 120.0 1.0 +cA cA cA oT 0.8000 1.0 180.0 1.0 +nA cA cA oT 1.0000 3.0 0.0 1.0 +cD cB cB cD 0.0000 -5.0 0.0 1.0 +cD cB cB cD 0.0000 -4.0 0.0 1.0 +cD cB cB cD 0.6000 -3.0 0.0 1.0 +cD cB cB cD 3.3000 -2.0 180.0 1.0 +cD cB cB cD 1.7000 1.0 180.0 1.0 +cA cB cB cA 6.6500 -2.0 180.0 1.0 +cA cB cB cA 1.9000 1.0 180.0 1.0 +cD cB cB cA 6.6500 -2.0 180.0 1.0 +cD cB cB cA 1.9000 1.0 180.0 1.0 +cB cB cD cD 0.2000 -5.0 180.0 1.0 +cB cB cD cD 0.2000 -4.0 180.0 1.0 +cB cB cD cD 0.4000 -3.0 180.0 1.0 +cB cB cD cD 0.4000 -2.0 180.0 1.0 +cB cB cD cD 0.6000 1.0 0.0 1.0 +cA cA cB cB 0.0000 2.0 0.0 1.0 +cB cD cD cD 0.1000 -5.0 0.0 1.0 +cB cD cD cD 0.0000 -4.0 0.0 1.0 +cB cD cD cD 0.5000 -3.0 0.0 1.0 +cB cD cD cD 0.0000 -2.0 0.0 1.0 +cB cD cD cD 0.0000 1.0 0.0 1.0 +cB cA cA cA 0.0000 -5.0 0.0 1.0 +cB cA cA cA 0.0000 -4.0 0.0 1.0 +cB cA cA cA 0.0000 -3.0 0.0 1.0 +cB cA cA cA 0.0000 -2.0 0.0 1.0 +cB cA cA cA 0.0000 1.0 0.0 1.0 +cD cD cC oC 0.0000 2.0 180.0 1.0 +cD cD cC oS 0.0000 2.0 180.0 1.0 +cD cC oS cA 2.7000 2.0 180.0 1.0 +cC cD cD cD 0.1560 3.0 0.0 1.0 +cA cA nA cA 0.1560 3.0 0.0 1.0 +cA oS cC oC 2.7000 -2.0 180.0 1.0 +cA oS cC oC 1.4000 1.0 180.0 1.0 +hL cD cC oC 0.0800 -3.0 180.0 1.0 +hL cD cC oC 0.8000 1.0 0.0 1.0 +hL cD cC oS 0.0000 2.0 180.0 1.0 +hL cD cD hL 0.1500 3.0 0.0 1.0 +hL cD cD cC 0.1560 3.0 0.0 1.0 +hL cD cD cD 0.1600 3.0 0.0 1.0 +cD cD cD hL 0.1600 3.0 0.0 1.0 +cC cD cD hL 0.1560 3.0 0.0 1.0 +hX cA nA cA 0.1560 3.0 0.0 1.0 +hE cA cA hX 0.1560 3.0 0.0 1.0 +hE cA cA nA 0.1560 3.0 0.0 1.0 +oT cA cA hX 0.1560 3.0 0.0 1.0 +hE cA cA oS 0.0000 -3.0 0.0 1.0 +hE cA cA oS 0.2500 1.0 0.0 1.0 +hE cA cA hE 0.1560 3.0 0.0 1.0 +hE cA cA oT 0.0000 -3.0 0.0 1.0 +hE cA cA oT 0.2500 1.0 0.0 1.0 +hE cA oS cC 0.3830 3.0 0.0 1.0 +hE cA cA cA 0.1560 3.0 0.0 1.0 +cA cA cA hE 0.1560 3.0 0.0 1.0 +oS cA cA hE 0.0000 -3.0 0.0 1.0 +oS cA cA hE 0.2500 1.0 0.0 1.0 +cD cD cB hB 0.0000 2.0 0.0 1.0 +hB cB cD hL 0.0000 2.0 0.0 1.0 +cB cD cD hL 0.1556 3.0 0.0 1.0 +cD cB cB hB 6.6500 2.0 180.0 1.0 +cB cB cD hL 0.3800 -3.0 180.0 1.0 +cB cB cD hL 1.1500 1.0 0.0 1.0 +hB cB cB hB 6.6500 2.0 180.0 1.0 +cC cA nA hN 0.1556 3.0 0.0 1.0 +nA cA cC oO 0.0000 2.0 180.0 1.0 +hN nA cA hX 0.1556 3.0 0.0 1.0 +hX cA cC oO 0.0000 2.0 180.0 1.0 +cC cA cA hE 0.1556 3.0 0.0 1.0 +cA cA nA hN 0.1556 3.0 0.0 1.0 +cA cA cC oO 0.0000 2.0 180.0 1.0 +cC cA cA oT 0.1556 3.0 0.0 1.0 +hE cA oH hO 0.5000 3.0 0.0 1.0 +cA cA oH hO 0.1600 -3.0 0.0 1.0 +cA cA oH hO 0.2500 1.0 0.0 1.0 +hE cA cA oH 0.0000 -3.0 0.0 1.0 +hE cA cA oH 0.2500 1.0 0.0 1.0 +cA cA cA oH 0.1556 3.0 0.0 1.0 +oH cA cA oT 0.1440 -3.0 0.0 1.0 +oH cA cA oT 1.1750 2.0 0.0 1.0 +oH cA cA oH 0.1440 -3.0 0.0 1.0 +oH cA cA oH 1.1750 2.0 0.0 1.0 +cA oT pA oH 0.2500 -3.0 0.0 1.0 +cA oT pA oH 1.2000 2.0 0.0 1.0 +hO oH pA oT 0.5333 3.0 0.0 1.0 +hO oH pA oP 0.5333 3.0 0.0 1.0 +cB cB cD cB 0.0000 -5.0 0.0 1.0 +cB cB cD cB 0.0000 -4.0 0.0 1.0 +cB cB cD cB 0.0000 -3.0 0.0 1.0 +cB cB cD cB 0.0000 -2.0 0.0 1.0 +cB cB cD cB 0.0000 1.0 0.0 1.0 +cB cD cB hB 0.0000 2.0 0.0 1.0 +cA cA cA cA 0.1800 -3.0 0.0 1.0 +cA cA cA cA 0.2500 -2.0 180.0 1.0 +cA cA cA cA 0.2000 1.0 180.0 1.0 +cA cA cA cD 0.1800 -3.0 0.0 1.0 +cA cA cA cD 0.2500 -2.0 180.0 1.0 +cA cA cA cD 0.2000 1.0 180.0 1.0 +cA cA cD cD 0.1800 -3.0 0.0 1.0 +cA cA cD cD 0.2500 -2.0 180.0 1.0 +cA cA cD cD 0.2000 1.0 180.0 1.0 +cA cD cD cD 0.1800 -3.0 0.0 1.0 +cA cD cD cD 0.2500 -2.0 180.0 1.0 +cA cD cD cD 0.2000 1.0 180.0 1.0 +cA cA cA hA 0.1600 3.0 0.0 1.0 +cD cA cA hA 0.1600 3.0 0.0 1.0 +cA cA cD hL 0.1600 3.0 0.0 1.0 +hA cA cA hA 0.1500 3.0 0.0 1.0 +hA cA cD hL 0.1500 3.0 0.0 1.0 +cD cD cA hA 0.1600 3.0 0.0 1.0 +cA cD cD hL 0.1600 3.0 0.0 1.0 +cA cA cB cA 0.0000 2.0 0.0 1.0 +cA cB cB hB 6.6500 2.0 180.0 1.0 +hA cA cB hB 0.0000 2.0 0.0 1.0 +cA cA cB hB 0.0000 2.0 0.0 1.0 +cB cA cA hA 0.1556 3.0 0.0 1.0 +cB cA cA oH 0.1556 3.0 0.0 1.0 +cB cB cA hA 0.3800 -3.0 180.0 1.0 +cB cB cA hA 1.1500 1.0 0.0 1.0 +hA cA cA oH 0.0000 -3.0 0.0 1.0 +hA cA cA oH 0.2500 1.0 0.0 1.0 +cA cB cA hA 0.0000 2.0 0.0 1.0 +hA cA cA hE 0.1556 3.0 0.0 1.0 +cB cA cA hE 0.1556 3.0 0.0 1.0 +cA cA nN cC 0.0000 2.0 0.0 1.0 +cA cA nN hN 0.0000 2.0 0.0 1.0 +cA nN cC cD 2.5000 2.0 180.0 1.0 +cA nN cC oC 2.5000 2.0 180.0 1.0 +cB cA cA nN 2.4000 -3.0 0.0 1.0 +cB cA cA nN 1.3000 -2.0 180.0 1.0 +cB cA cA nN 0.4000 1.0 60.0 1.0 +cC nN cA hE 0.0000 2.0 0.0 1.0 +cD cC nN hN 2.5000 2.0 180.0 1.0 +cD cD cC nN 0.0000 2.0 180.0 1.0 +hE cA cA nN 0.1560 3.0 0.0 1.0 +hE cA nN hN 0.0000 2.0 0.0 1.0 +hL cD cC nN 0.0000 2.0 0.0 1.0 +hN nN cC oC 2.5000 2.0 180.0 1.0 +nN cA cA oH 0.1560 3.0 0.0 1.0 +nN cA cA oT 0.0000 3.0 0.0 1.0 +cB cA oH hO 0.1600 -3.0 0.0 1.0 +cB cA oH hO 0.2500 1.0 0.0 1.0 +cB cB cA oH 0.0000 2.0 0.0 1.0 +hE cA cB cB 0.0000 2.0 0.0 1.0 +hE cA cB hB 0.0000 2.0 0.0 1.0 +oH cA cB hB 0.0000 2.0 0.0 1.0 +cC cD cD cB 0.1556 3.0 0.0 1.0 + +! Ligand torsion parameters +! Ligand torsion parameters +c1 c2 c3 c9 3.2564 2.0 180.0 1.0 +c1 c2 c3 h22 3.2564 2.0 180.0 1.0 +c1 c5 n13 c4 2.1015 -2.0 180.0 1.0 +c1 c5 n13 c4 0.2424 1.0 0.0 1.0 +c1 c5 n13 h27 2.1015 -2.0 180.0 1.0 +c1 c5 n13 h27 0.2424 1.0 0.0 1.0 +c1 c8 c10 c9 3.2564 2.0 180.0 1.0 +c1 c8 c10 h26 3.2564 2.0 180.0 1.0 +c2 c1 c5 o12 1.0634 2.0 180.0 1.0 +c2 c1 c5 n13 1.0634 2.0 180.0 1.0 +c2 c1 c8 c10 3.2564 2.0 180.0 1.0 +c2 c1 c8 cl21 3.2564 2.0 180.0 1.0 +c2 c3 c9 c10 3.2564 2.0 180.0 1.0 +c2 c3 c9 h25 3.2564 2.0 180.0 1.0 +c3 c2 c1 c5 3.2564 2.0 180.0 1.0 +c3 c2 c1 c8 3.2564 2.0 180.0 1.0 +c3 c9 c10 c8 3.2564 2.0 180.0 1.0 +c3 c9 c10 h26 3.2564 2.0 180.0 1.0 +c4 c6 c7 n14 3.2564 2.0 180.0 1.0 +c4 c6 c7 h24 3.2564 2.0 180.0 1.0 +c4 n13 c5 o12 2.4416 -2.0 180.0 1.0 +c4 n13 c5 o12 -0.4279 1.0 0.0 1.0 +c4 c16 c15 n14 3.2564 2.0 180.0 1.0 +c4 c16 c15 n17 3.2564 2.0 180.0 1.0 +c5 c1 c2 cl11 3.2564 2.0 180.0 1.0 +c5 c1 c8 c10 3.2564 2.0 180.0 1.0 +c5 c1 c8 cl21 3.2564 2.0 180.0 1.0 +c5 n13 c4 c6 1.4222 2.0 180.0 1.0 +c5 n13 c4 c16 1.4222 2.0 180.0 1.0 +c6 c4 n13 h27 1.4222 2.0 180.0 1.0 +c6 c4 c16 c15 3.2564 2.0 180.0 1.0 +c6 c4 c16 h28 3.2564 2.0 180.0 1.0 +c6 c7 n14 c15 5.5902 2.0 180.0 1.0 +c7 c6 c4 n13 3.2564 2.0 180.0 1.0 +c7 c6 c4 c16 3.2564 2.0 180.0 1.0 +c7 n14 c15 c16 5.5902 2.0 180.0 1.0 +c7 n14 c15 n17 2.3402 2.0 180.0 1.0 +c8 c1 c2 cl11 3.2564 2.0 180.0 1.0 +c8 c1 c5 o12 1.0634 2.0 180.0 1.0 +c8 c1 c5 n13 1.0634 2.0 180.0 1.0 +c8 c10 c9 h25 3.2564 2.0 180.0 1.0 +c9 c3 c2 cl11 3.2564 2.0 180.0 1.0 +c9 c10 c8 cl21 3.2564 2.0 180.0 1.0 +c10 c9 c3 h22 3.2564 2.0 180.0 1.0 +cl11 c2 c3 h22 3.2564 2.0 180.0 1.0 +o12 c5 n13 h27 1.2951 -2.0 180.0 1.0 +o12 c5 n13 h27 1.2251 1.0 0.0 1.0 +n13 c4 c6 h23 3.2564 2.0 180.0 1.0 +n13 c4 c16 c15 3.2564 2.0 180.0 1.0 +n13 c4 c16 h28 3.2564 2.0 180.0 1.0 +n14 c7 c6 h23 3.2564 2.0 180.0 1.0 +n14 c15 c16 h28 3.2564 2.0 180.0 1.0 +n14 c15 n17 c18 1.4222 2.0 180.0 1.0 +n14 c15 n17 h29 1.4222 2.0 180.0 1.0 +c15 n14 c7 h24 2.3402 2.0 180.0 1.0 +c15 n17 c18 o19 2.4416 -2.0 180.0 1.0 +c15 n17 c18 o19 -0.4279 1.0 0.0 1.0 +c15 n17 c18 c20 2.1015 -2.0 180.0 1.0 +c15 n17 c18 c20 0.2424 1.0 0.0 1.0 +c16 c4 c6 h23 3.2564 2.0 180.0 1.0 +c16 c4 n13 h27 1.4222 2.0 180.0 1.0 +c16 c15 n17 c18 1.4222 2.0 180.0 1.0 +c16 c15 n17 h29 1.4222 2.0 180.0 1.0 +n17 c15 c16 h28 3.2564 2.0 180.0 1.0 +n17 c18 c20 h30 0.2173 3.0 0.0 1.0 +n17 c18 c20 h31 0.2173 3.0 0.0 1.0 +n17 c18 c20 h32 0.2173 3.0 0.0 1.0 +o19 c18 n17 h29 1.2951 -2.0 180.0 1.0 +o19 c18 n17 h29 1.2251 1.0 0.0 1.0 +o19 c18 c20 h30 0.9319 -1.0 0.0 1.0 +o19 c18 c20 h30 0.1982 -2.0 0.0 1.0 +o19 c18 c20 h30 -0.2166 3.0 180.0 1.0 +o19 c18 c20 h31 0.9319 -1.0 0.0 1.0 +o19 c18 c20 h31 0.1982 -2.0 0.0 1.0 +o19 c18 c20 h31 -0.2166 3.0 180.0 1.0 +o19 c18 c20 h32 0.9319 -1.0 0.0 1.0 +o19 c18 c20 h32 0.1982 -2.0 0.0 1.0 +o19 c18 c20 h32 -0.2166 3.0 180.0 1.0 +c20 c18 n17 h29 2.1015 -2.0 180.0 1.0 +c20 c18 n17 h29 0.2424 1.0 0.0 1.0 +cl21 c8 c10 h26 3.2564 2.0 180.0 1.0 +h22 c3 c9 h25 3.2564 2.0 180.0 1.0 +h23 c6 c7 h24 3.2564 2.0 180.0 1.0 +h25 c9 c10 h26 3.2564 2.0 180.0 1.0 +! End Ligand torsion parameters + +! Ligand torsion parameters +Xc1 Xc2 Xc3 Xc9 3.2564 2.0 180.0 1.0 +Xc1 Xc2 Xc3 Xh23 3.2564 2.0 180.0 1.0 +Xc1 Xc5 Xn13 Xc4 2.1015 -2.0 180.0 1.0 +Xc1 Xc5 Xn13 Xc4 0.2424 1.0 0.0 1.0 +Xc1 Xc5 Xn13 Xh28 2.1015 -2.0 180.0 1.0 +Xc1 Xc5 Xn13 Xh28 0.2424 1.0 0.0 1.0 +Xc1 Xc8 Xc10 Xc9 3.2564 2.0 180.0 1.0 +Xc1 Xc8 Xc10 Xh27 3.2564 2.0 180.0 1.0 +Xc2 Xc1 Xc5 Xo12 1.0634 2.0 180.0 1.0 +Xc2 Xc1 Xc5 Xn13 1.0634 2.0 180.0 1.0 +Xc2 Xc1 Xc8 Xc10 3.2564 2.0 180.0 1.0 +Xc2 Xc1 Xc8 Xcl21 3.2564 2.0 180.0 1.0 +Xc2 Xc3 Xc9 Xc10 3.2564 2.0 180.0 1.0 +Xc2 Xc3 Xc9 Xh26 3.2564 2.0 180.0 1.0 +Xc3 Xc2 Xc1 Xc5 3.2564 2.0 180.0 1.0 +Xc3 Xc2 Xc1 Xc8 3.2564 2.0 180.0 1.0 +Xc3 Xc9 Xc10 Xc8 3.2564 2.0 180.0 1.0 +Xc3 Xc9 Xc10 Xh27 3.2564 2.0 180.0 1.0 +Xc4 Xc6 Xc7 Xn14 3.2564 2.0 180.0 1.0 +Xc4 Xc6 Xc7 Xh25 3.2564 2.0 180.0 1.0 +Xc4 Xn13 Xc5 Xo12 2.4416 -2.0 180.0 1.0 +Xc4 Xn13 Xc5 Xo12 -0.4279 1.0 0.0 1.0 +Xc4 Xc16 Xc15 Xn14 3.2564 2.0 180.0 1.0 +Xc4 Xc16 Xc15 Xn17 3.2564 2.0 180.0 1.0 +Xc5 Xc1 Xc2 Xcl11 3.2564 2.0 180.0 1.0 +Xc5 Xc1 Xc8 Xc10 3.2564 2.0 180.0 1.0 +Xc5 Xc1 Xc8 Xcl21 3.2564 2.0 180.0 1.0 +Xc5 Xn13 Xc4 Xc6 1.4222 2.0 180.0 1.0 +Xc5 Xn13 Xc4 Xc16 1.4222 2.0 180.0 1.0 +Xc6 Xc4 Xn13 Xh28 1.4222 2.0 180.0 1.0 +Xc6 Xc4 Xc16 Xc15 3.2564 2.0 180.0 1.0 +Xc6 Xc4 Xc16 Xh29 3.2564 2.0 180.0 1.0 +Xc6 Xc7 Xn14 Xc15 5.5902 2.0 180.0 1.0 +Xc7 Xc6 Xc4 Xn13 3.2564 2.0 180.0 1.0 +Xc7 Xc6 Xc4 Xc16 3.2564 2.0 180.0 1.0 +Xc7 Xn14 Xc15 Xc16 5.5902 2.0 180.0 1.0 +Xc7 Xn14 Xc15 Xn17 2.3402 2.0 180.0 1.0 +Xc8 Xc1 Xc2 Xcl11 3.2564 2.0 180.0 1.0 +Xc8 Xc1 Xc5 Xo12 1.0634 2.0 180.0 1.0 +Xc8 Xc1 Xc5 Xn13 1.0634 2.0 180.0 1.0 +Xc8 Xc10 Xc9 Xh26 3.2564 2.0 180.0 1.0 +Xc9 Xc3 Xc2 Xcl11 3.2564 2.0 180.0 1.0 +Xc9 Xc10 Xc8 Xcl21 3.2564 2.0 180.0 1.0 +Xc10 Xc9 Xc3 Xh23 3.2564 2.0 180.0 1.0 +Xcl11 Xc2 Xc3 Xh23 3.2564 2.0 180.0 1.0 +Xo12 Xc5 Xn13 Xh28 1.2951 -2.0 180.0 1.0 +Xo12 Xc5 Xn13 Xh28 1.2251 1.0 0.0 1.0 +Xn13 Xc4 Xc6 Xh24 3.2564 2.0 180.0 1.0 +Xn13 Xc4 Xc16 Xc15 3.2564 2.0 180.0 1.0 +Xn13 Xc4 Xc16 Xh29 3.2564 2.0 180.0 1.0 +Xn14 Xc7 Xc6 Xh24 3.2564 2.0 180.0 1.0 +Xn14 Xc15 Xc16 Xh29 3.2564 2.0 180.0 1.0 +Xn14 Xc15 Xn17 Xc18 1.4222 2.0 180.0 1.0 +Xn14 Xc15 Xn17 Xh30 1.4222 2.0 180.0 1.0 +Xc15 Xn14 Xc7 Xh25 2.3402 2.0 180.0 1.0 +Xc15 Xn17 Xc18 Xo19 2.4416 -2.0 180.0 1.0 +Xc15 Xn17 Xc18 Xo19 -0.4279 1.0 0.0 1.0 +Xc15 Xn17 Xc18 Xc20 2.1015 -2.0 180.0 1.0 +Xc15 Xn17 Xc18 Xc20 0.2424 1.0 0.0 1.0 +Xc16 Xc4 Xc6 Xh24 3.2564 2.0 180.0 1.0 +Xc16 Xc4 Xn13 Xh28 1.4222 2.0 180.0 1.0 +Xc16 Xc15 Xn17 Xc18 1.4222 2.0 180.0 1.0 +Xc16 Xc15 Xn17 Xh30 1.4222 2.0 180.0 1.0 +Xn17 Xc15 Xc16 Xh29 3.2564 2.0 180.0 1.0 +Xn17 Xc18 Xc20 Xc22 -0.2954 -4.0 0.0 1.0 +Xn17 Xc18 Xc20 Xc22 0.2923 2.0 0.0 1.0 +Xn17 Xc18 Xc20 Xh31 0.2173 3.0 0.0 1.0 +Xn17 Xc18 Xc20 Xh32 0.2173 3.0 0.0 1.0 +Xc18 Xc20 Xc22 Xh33 0.1467 3.0 0.0 1.0 +Xc18 Xc20 Xc22 Xh34 0.1467 3.0 0.0 1.0 +Xc18 Xc20 Xc22 Xh35 0.1467 3.0 0.0 1.0 +Xo19 Xc18 Xn17 Xh30 1.2951 -2.0 180.0 1.0 +Xo19 Xc18 Xn17 Xh30 1.2251 1.0 0.0 1.0 +Xo19 Xc18 Xc20 Xc22 -0.4590 2.0 0.0 1.0 +Xo19 Xc18 Xc20 Xh31 0.9319 -1.0 0.0 1.0 +Xo19 Xc18 Xc20 Xh31 0.1982 -2.0 0.0 1.0 +Xo19 Xc18 Xc20 Xh31 -0.2166 3.0 180.0 1.0 +Xo19 Xc18 Xc20 Xh32 0.9319 -1.0 0.0 1.0 +Xo19 Xc18 Xc20 Xh32 0.1982 -2.0 0.0 1.0 +Xo19 Xc18 Xc20 Xh32 -0.2166 3.0 180.0 1.0 +Xc20 Xc18 Xn17 Xh30 2.1015 -2.0 180.0 1.0 +Xc20 Xc18 Xn17 Xh30 0.2424 1.0 0.0 1.0 +Xcl21 Xc8 Xc10 Xh27 3.2564 2.0 180.0 1.0 +Xh23 Xc3 Xc9 Xh26 3.2564 2.0 180.0 1.0 +Xh24 Xc6 Xc7 Xh25 3.2564 2.0 180.0 1.0 +Xh26 Xc9 Xc10 Xh27 3.2564 2.0 180.0 1.0 +Xh31 Xc20 Xc22 Xh33 0.2390 3.0 0.0 1.0 +Xh31 Xc20 Xc22 Xh34 0.2390 3.0 0.0 1.0 +Xh31 Xc20 Xc22 Xh35 0.2390 3.0 0.0 1.0 +Xh32 Xc20 Xc22 Xh33 0.2390 3.0 0.0 1.0 +Xh32 Xc20 Xc22 Xh34 0.2390 3.0 0.0 1.0 +Xh32 Xc20 Xc22 Xh35 0.2390 3.0 0.0 1.0 +! End Ligand torsion parameters + +! End ligand torsion parameters + +[impropers] +? C O ? 10.5 180.0 +? C4 H4 ? 1.1 180.0 +? C4 HA ? 1.1 180.0 +? C5 H5 ? 1.1 180.0 +? CA H4 ? 1.1 180.0 +? CA H5 ? 1.1 180.0 +? CA HA ? 1.1 180.0 +? CK H5 ? 1.1 180.0 +? CM H4 ? 1.1 180.0 +? CM HA ? 1.1 180.0 +? CP H5 ? 1.1 180.0 +? CQ H5 ? 1.1 180.0 +? CR H5 ? 1.1 180.0 +? CS H4 ? 1.1 180.0 +? CS HA ? 1.1 180.0 +? CV H4 ? 1.1 180.0 +? CW H4 ? 1.1 180.0 +? N H ? 1.0 180.0 +? N2 H ? 1.0 180.0 +? NA H ? 1.0 180.0 +? C O2 O2 10.5 180.0 +? CA N2 N2 10.5 180.0 +? CO O2 O2 10.5 180.0 +? N CT CT 1.0 180.0 +? N CT CX 1.0 180.0 +2C C O OH 10.5 180.0 +2C CA CA CA 1.1 180.0 +Br CA CA CA 1.1 180.0 +C C4 C4 CT 1.1 180.0 +C CM CM CT 1.1 180.0 +C CM CS CT 1.1 180.0 +C CS CS CT 1.1 180.0 +C N CT H 1.1 180.0 +C N CT O 1.1 180.0 +C N CX H 1.1 180.0 +C Nstar C4 CT 1.0 180.0 +C Nstar CM CT 1.0 180.0 +C Nstar CS CT 1.0 180.0 +C4 CA N2 NC 1.1 180.0 +C5 Nstar CB CT 1.0 180.0 +CA C CA OH 1.1 180.0 +CA C CA OS 1.1 180.0 +CA CA CA CT 1.1 180.0 +CA CA CA OH 1.1 180.0 +CB CA N2 NC 1.1 180.0 +CB Cstar CT CW 1.1 180.0 +CB Nstar CK CT 1.0 180.0 +CB Nstar CP CT 1.0 180.0 +CC NA CR P 1.1 180.0 +CM C H4 O 1.1 180.0 +CM CA N2 NC 1.1 180.0 +CM CM CT HA 1.1 180.0 +CS C H4 O 1.1 180.0 +CS CA N2 NC 1.1 180.0 +CS CS CT HA 1.1 180.0 +CT C O OH 10.5 180.0 +CT CC CV NA 1.1 180.0 +CT CC CW NA 1.1 180.0 +CT CC CW NB 1.1 180.0 +H5 C O OH 1.1 180.0 +H5 C O OS 1.1 180.0 +N2 CA NA NC 1.1 180.0 +CA CG CA HA 1.1 180.0 +cA cA cB cB 1.1 180.0 ! POPC +cA cB cB hB 1.1 180.0 +cA cC nN hN 1.1 180.0 +cA oO cC oO 1.1 180.0 +cB cD cB hB 1.1 180.0 +cD nN cC oC 1.1 180.0 +cD oC cC oS 10.5 180.0 +cA cC nN hN 1.1 180.0 + +! Ligand improper parameters +! Ligand improper parameters +c1 c2 c3 cl11 5.3 180.0 +c1 c5 o12 n13 5.3 180.0 +c1 c8 c10 cl21 5.3 180.0 +c2 c1 c5 c8 5.3 180.0 +c2 c3 c9 h22 5.3 180.0 +c3 c9 c10 h25 5.3 180.0 +c4 c6 c7 h23 5.3 180.0 +c4 n13 c5 h27 1.3 180.0 +c4 c16 c15 h28 5.3 180.0 +c6 c4 n13 c16 5.3 180.0 +c6 c7 n14 h24 5.3 180.0 +c8 c10 c9 h26 5.3 180.0 +n14 c15 c16 n17 5.3 180.0 +c15 n17 c18 h29 1.3 180.0 +n17 c18 o19 c20 5.3 180.0 +! End ligand improper parameters +! Ligand improper parameters +Xc1 Xc2 Xc3 Xcl11 5.3 180.0 +Xc1 Xc5 Xo12 Xn13 5.3 180.0 +Xc1 Xc8 Xc10 Xcl21 5.3 180.0 +Xc2 Xc1 Xc5 Xc8 5.3 180.0 +Xc2 Xc3 Xc9 Xh23 5.3 180.0 +Xc3 Xc9 Xc10 Xh26 5.3 180.0 +Xc4 Xc6 Xc7 Xh24 5.3 180.0 +Xc4 Xn13 Xc5 Xh28 1.3 180.0 +Xc4 Xc16 Xc15 Xh29 5.3 180.0 +Xc6 Xc4 Xn13 Xc16 5.3 180.0 +Xc6 Xc7 Xn14 Xh25 5.3 180.0 +Xc8 Xc10 Xc9 Xh27 5.3 180.0 +Xn14 Xc15 Xc16 Xn17 5.3 180.0 +Xc15 Xn17 Xc18 Xh30 1.3 180.0 +Xn17 Xc18 Xo19 Xc20 5.3 180.0 +! End ligand improper parameters +! End ligand improper parameters + diff --git a/test/qgpu/amber_vdw_arithmetic/FEP1.fep b/test/qgpu/amber_vdw_arithmetic/FEP1.fep new file mode 100644 index 00000000..c6ab9e5d --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/FEP1.fep @@ -0,0 +1,353 @@ +!info: ejm_31 --> ejm_42 +[FEP] +states 2 +softcore_use_max_potential on + +[atoms] +1 4687 +2 4688 +3 4689 +4 4690 +5 4691 +6 4692 +7 4693 +8 4694 +9 4695 +10 4696 +11 4697 +12 4698 +13 4699 +14 4700 +15 4701 +16 4702 +17 4703 +18 4704 +19 4705 +20 4706 +21 4707 +22 4708 +23 4709 +24 4710 +25 4711 +26 4712 +27 4713 +28 4714 +29 4715 +30 4716 +31 4717 +32 4718 +33 4719 +34 4720 +35 4721 +36 4722 +37 4723 +38 4724 +39 4725 +40 4726 +41 4727 +42 4728 +43 4729 +44 4730 +45 4731 +46 4732 +47 4733 +48 4734 +49 4735 +50 4736 +51 4737 +52 4738 +53 4739 +54 4740 +55 4741 +56 4742 +57 4743 +58 4744 +59 4745 +60 4746 +61 4747 +62 4748 +63 4749 +64 4750 +65 4751 +66 4752 +67 4753 + + +[change_charges] +1 -0.136 0.000 +2 0.053 0.000 +3 -0.13 0.000 +4 0.128 0.000 +5 0.691 0.000 +6 -0.268 0.000 +7 0.448 0.000 +8 0.053 0.000 +9 -0.094 0.000 +10 -0.13 0.000 +11 -0.06 0.000 +12 -0.548 0.000 +13 -0.48 0.000 +14 -0.71 0.000 +15 0.561 0.000 +16 -0.341 0.000 +17 -0.559 0.000 +18 0.689 0.000 +19 -0.553 0.000 +20 -0.181 0.000 +21 -0.06 0.000 +22 0.155 0.000 +23 0.169 0.000 +24 0.021 0.000 +25 0.145 0.000 +26 0.155 0.000 +27 0.324 0.000 +28 0.138 0.000 +29 0.313 0.000 +30 0.07 0.000 +31 0.07 0.000 +32 0.07 0.000 +33 0.000 -0.135 +34 0.000 0.053 +35 0.000 -0.129 +36 0.000 0.12 +37 0.000 0.692 +38 0.000 -0.268 +39 0.000 0.446 +40 0.000 0.053 +41 0.000 -0.094 +42 0.000 -0.129 +43 0.000 -0.06 +44 0.000 -0.548 +45 0.000 -0.48 +46 0.000 -0.74 +47 0.000 0.535 +48 0.000 -0.301 +49 0.000 -0.559 +50 0.000 0.671 +51 0.000 -0.562 +52 0.000 -0.153 +53 0.000 -0.06 +54 0.000 -0.093 +55 0.000 0.156 +56 0.000 0.169 +57 0.000 0.022 +58 0.000 0.145 +59 0.000 0.156 +60 0.000 0.324 +61 0.000 0.145 +62 0.000 0.33 +63 0.000 0.071 +64 0.000 0.071 +65 0.000 0.05 +66 0.000 0.05 +67 0.000 0.05 + + +[atom_types] +c1 1.953 0.087 0 0 1.953 0.04344 12.01 +c2 1.953 0.087 0 0 1.953 0.04344 12.01 +c3 1.953 0.087 0 0 1.953 0.04344 12.01 +c4 1.953 0.087 0 0 1.953 0.04344 12.01 +c5 1.953 0.087 0 0 1.953 0.04344 12.01 +c6 1.953 0.087 0 0 1.953 0.04344 12.01 +c7 1.953 0.087 0 0 1.953 0.04344 12.01 +c8 1.953 0.087 0 0 1.953 0.04344 12.01 +c9 1.953 0.087 0 0 1.953 0.04344 12.01 +c10 1.953 0.087 0 0 1.953 0.04344 12.01 +cl11 1.856 0.266 0 0 1.856 0.13280 35.45 +o12 1.706 0.210 0 0 1.706 0.10510 16.00 +n13 1.800 0.168 0 0 1.800 0.08385 14.01 +n14 1.800 0.168 0 0 1.800 0.08385 14.01 +c15 1.953 0.087 0 0 1.953 0.04344 12.01 +c16 1.953 0.087 0 0 1.953 0.04344 12.01 +n17 1.800 0.168 0 0 1.800 0.08385 14.01 +c18 1.953 0.087 0 0 1.953 0.04344 12.01 +o19 1.706 0.210 0 0 1.706 0.10510 16.00 +c20 1.897 0.109 0 0 1.897 0.05442 12.01 +cl21 1.856 0.266 0 0 1.856 0.13280 35.45 +h22 1.444 0.016 0 0 1.444 0.00781 1.01 +h23 1.444 0.016 0 0 1.444 0.00781 1.01 +h24 1.377 0.013 0 0 1.377 0.00655 1.01 +h25 1.444 0.016 0 0 1.444 0.00781 1.01 +h26 1.444 0.016 0 0 1.444 0.00781 1.01 +h27 0.619 0.014 0 0 0.619 0.00705 1.01 +h28 1.444 0.016 0 0 1.444 0.00781 1.01 +h29 0.619 0.014 0 0 0.619 0.00705 1.01 +h30 1.484 0.016 0 0 1.484 0.00789 1.01 +h31 1.484 0.016 0 0 1.484 0.00789 1.01 +h32 1.484 0.016 0 0 1.484 0.00789 1.01 +Xc1 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc2 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc3 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc4 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc5 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc6 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc7 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc8 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc9 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc10 1.953 0.087 0 0 1.953 0.04344 12.01 +Xcl11 1.856 0.266 0 0 1.856 0.13280 35.45 +Xo12 1.706 0.210 0 0 1.706 0.10510 16.00 +Xn13 1.800 0.168 0 0 1.800 0.08385 14.01 +Xn14 1.800 0.168 0 0 1.800 0.08385 14.01 +Xc15 1.953 0.087 0 0 1.953 0.04344 12.01 +Xc16 1.953 0.087 0 0 1.953 0.04344 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Xn14 +47 DUM Xc15 +48 DUM Xc16 +49 DUM Xn17 +50 DUM Xc18 +51 DUM Xo19 +52 DUM Xc20 +53 DUM Xcl21 +54 DUM Xc22 +55 DUM Xh23 +56 DUM Xh24 +57 DUM Xh25 +58 DUM Xh26 +59 DUM Xh27 +60 DUM Xh28 +61 DUM Xh29 +62 DUM Xh30 +63 DUM Xh31 +64 DUM Xh32 +65 DUM Xh33 +66 DUM Xh34 +67 DUM Xh35 diff --git a/test/qgpu/amber_vdw_arithmetic/README.md b/test/qgpu/amber_vdw_arithmetic/README.md new file mode 100644 index 00000000..15b2a401 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/README.md @@ -0,0 +1,80 @@ +# vdW Arithmetic Rule Validation Test + +This test validates the arithmetic vdW combination rule implementation in the CUDA kernel (qgpu) against the Fortran reference implementation (qdyn6). + +## Purpose + +AMBER force fields use the arithmetic combination rule for vdW interactions (Lorentz-Berthelot), while OPLS uses the geometric rule. This test ensures the CUDA implementation correctly handles the arithmetic rule (`vdw_rule = 2` / `FF_TYPE 2`) by comparing energies against the established Fortran code. + +## System Description + +- **Protein**: Tyk2 kinase +- **Ligands**: ejm_31 → ejm_42 FEP pair +- **Force field**: AMBER14sb +- **Atoms**: ~7600 total (protein + water + 2 ligands) +- **Sphere radius**: 25 Å + +The topology file (`dualtop.top`) contains `FF_TYPE 2`, indicating arithmetic vdW combination. + +## Files + +| File | Description | +|------|-------------| +| `eq1.inp` | MD input file (10000 steps, fixed random seed) | +| `dualtop.top` | Topology with AMBER14sb + dual ligand | +| `FEP1.fep` | FEP definition (atom types, charges, softcore) | +| `AMBER14sb_ejm_31_ejm_42_merged.prm` | Merged parameter file | +| `ejm_31.lib` | Ligand 1 library | +| `ejm_42_renumber.lib` | Ligand 2 library (renumbered) | +| `run_fortran.sh` | Run qdyn6 (Fortran) | +| `run_cuda.sh` | Run qgpu (CUDA) | +| `compare_energies.sh` | Compare outputs | +| `compare_energies.py` | Python energy comparison script | + +## Running the Test + +```bash +cd test/qgpu/amber_vdw_arithmetic + +# 1. Run Fortran reference +./run_fortran.sh ../../../bin/qdyn6 + +# 2. Run CUDA implementation +./run_cuda.sh ../../../bin/qgpu + +# 3. Compare and validate +./compare_energies.sh +``` + +## Validation Criteria + +Step 0 energies must match within **0.01 kcal/mol**: + +- Total potential energy +- vdW energy +- Coulomb energy +- Q-surr energies (vdW and electrostatic) + +## Expected Output + +``` +Comparing step 0 energies (tolerance: 0.01 kcal/mol) +================================================================================ +PASS: Total energy Fortran= -1234.5678 CUDA= -1234.5679 Diff=0.000100 +PASS: Potential energy Fortran= -2345.6789 CUDA= -2345.6790 Diff=0.000100 +... +================================================================================ + +RESULT: PASS - All energies match within tolerance +``` + +## Troubleshooting + +If the test fails: + +1. Check that both binaries were compiled with the same precision (double recommended) +2. Verify `vdw_rule = 2` appears in both log files during parameter parsing +3. Look for NaN or infinity values in energy outputs +4. Check that the CUDA kernel is using the arithmetic combination formula: + - σ_ij = (σ_i + σ_j) / 2 + - ε_ij = sqrt(ε_i * ε_j) diff --git a/test/qgpu/amber_vdw_arithmetic/compare_energies.py b/test/qgpu/amber_vdw_arithmetic/compare_energies.py new file mode 100644 index 00000000..454e1ba1 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/compare_energies.py @@ -0,0 +1,177 @@ +#!/usr/bin/env python3 +""" +Compare energy outputs between Fortran (qdyn6) and CUDA (qgpu) implementations. + +Extracts step 0 energies from both log files and validates they match within +the specified tolerance. This validates the arithmetic vdW combination rule +implementation in the CUDA kernel against the Fortran reference. +""" + +import argparse +import re +import sys +from dataclasses import dataclass +from pathlib import Path + + +@dataclass +class EnergyValues: + """Container for energy values extracted from a log file.""" + total: float = 0.0 + potential: float = 0.0 + kinetic: float = 0.0 + q_surr_el: float = 0.0 + q_surr_vdw: float = 0.0 + + +def parse_log_file(log_path: Path) -> EnergyValues: + """ + Parse a qdyn/qgpu log file and extract step 0 energies. + + Returns: + EnergyValues with total, potential, kinetic, Q-surr el, and Q-surr vdw. + """ + content = log_path.read_text() + energies = EnergyValues() + + # Find the "Energy summary at step 0" block + # Pattern matches lines between "Energy summary at step 0" and "===" + energy_block_match = re.search( + r'Energy summary at step\s+0.*?={3,}', + content, + re.DOTALL + ) + + if energy_block_match: + block = energy_block_match.group() + + # Extract SUM line: "SUM " + sum_match = re.search(r'SUM\s+([\d.-]+)\s+([\d.-]+)\s+([\d.-]+)', block) + if sum_match: + energies.total = float(sum_match.group(1)) + energies.potential = float(sum_match.group(2)) + energies.kinetic = float(sum_match.group(3)) + + # Find Q-atom energies at step 0 + q_block_match = re.search( + r'Q-atom energies at step\s+0.*?={3,}', + content, + re.DOTALL + ) + + if q_block_match: + q_block = q_block_match.group() + + # Extract Q-surr line: "Q-surr. " + # Take the first state (usually state 1) + qsurr_match = re.search( + r'Q-surr\.\s+\d+\s+[\d.]+\s+([\d.-]+)\s+([\d.-]+)', + q_block + ) + if qsurr_match: + energies.q_surr_el = float(qsurr_match.group(1)) + energies.q_surr_vdw = float(qsurr_match.group(2)) + + return energies + + +def compare_energies( + fortran: EnergyValues, + cuda: EnergyValues, + tolerance: float = 0.01 +) -> tuple[bool, list[str]]: + """ + Compare energy values between Fortran and CUDA implementations. + + Returns: + Tuple of (all_passed, list of difference messages) + """ + comparisons = [ + ("Total energy", fortran.total, cuda.total), + ("Potential energy", fortran.potential, cuda.potential), + ("Kinetic energy", fortran.kinetic, cuda.kinetic), + ("Q-surr electrostatic", fortran.q_surr_el, cuda.q_surr_el), + ("Q-surr vdW", fortran.q_surr_vdw, cuda.q_surr_vdw), + ] + + all_passed = True + messages = [] + + for name, f_val, c_val in comparisons: + diff = abs(f_val - c_val) + passed = diff <= tolerance + status = "PASS" if passed else "FAIL" + + msg = f"{status}: {name:25s} Fortran={f_val:12.4f} CUDA={c_val:12.4f} Diff={diff:.6f}" + messages.append(msg) + + if not passed: + all_passed = False + + return all_passed, messages + + +def main(): + parser = argparse.ArgumentParser( + description="Compare Fortran and CUDA energy outputs for vdW arithmetic rule validation" + ) + parser.add_argument( + "fortran_log", + type=Path, + help="Path to Fortran (qdyn6) log file" + ) + parser.add_argument( + "cuda_log", + type=Path, + help="Path to CUDA (qgpu) log file" + ) + parser.add_argument( + "--tolerance", + type=float, + default=0.01, + help="Maximum allowed difference in kcal/mol (default: 0.01)" + ) + + args = parser.parse_args() + + # Check files exist + if not args.fortran_log.exists(): + print(f"Error: Fortran log file not found: {args.fortran_log}") + sys.exit(1) + + if not args.cuda_log.exists(): + print(f"Error: CUDA log file not found: {args.cuda_log}") + sys.exit(1) + + # Parse log files + print(f"Parsing Fortran log: {args.fortran_log}") + fortran_energies = parse_log_file(args.fortran_log) + + print(f"Parsing CUDA log: {args.cuda_log}") + cuda_energies = parse_log_file(args.cuda_log) + + # Compare energies + print(f"\nComparing step 0 energies (tolerance: {args.tolerance} kcal/mol)") + print("=" * 80) + + all_passed, messages = compare_energies( + fortran_energies, + cuda_energies, + args.tolerance + ) + + for msg in messages: + print(msg) + + print("=" * 80) + + if all_passed: + print("\nRESULT: PASS - All energies match within tolerance") + sys.exit(0) + else: + print("\nRESULT: FAIL - Some energies differ beyond tolerance") + sys.exit(1) + + +if __name__ == "__main__": + main() diff --git a/test/qgpu/amber_vdw_arithmetic/compare_energies.sh b/test/qgpu/amber_vdw_arithmetic/compare_energies.sh new file mode 100755 index 00000000..a638b04b --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/compare_energies.sh @@ -0,0 +1,31 @@ +#!/bin/bash +# +# Compare Fortran and CUDA energy outputs +# +# Usage: ./compare_energies.sh +# +# Requires: eq1_fortran.log and eq1_cuda.log to exist (run run_fortran.sh and run_cuda.sh first) + +set -e + +SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" +cd "$SCRIPT_DIR" + +FORTRAN_LOG="eq1_fortran.log" +CUDA_LOG="eq1_cuda.log" + +# Check that both log files exist +if [ ! -f "$FORTRAN_LOG" ]; then + echo "Error: $FORTRAN_LOG not found" + echo "Run ./run_fortran.sh first" + exit 1 +fi + +if [ ! -f "$CUDA_LOG" ]; then + echo "Error: $CUDA_LOG not found" + echo "Run ./run_cuda.sh first" + exit 1 +fi + +# Run the Python comparison script +python3 compare_energies.py "$FORTRAN_LOG" "$CUDA_LOG" "$@" diff --git a/test/qgpu/amber_vdw_arithmetic/dualtop.top b/test/qgpu/amber_vdw_arithmetic/dualtop.top new file mode 100644 index 00000000..7d173933 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/dualtop.top @@ -0,0 +1,27376 @@ +Q topology file +TITLE MKC_p +DATE 20250916 +VERSION 6.01 +LIB_FILES /Users/davidararipe/projects/Q/src/QligFEP/FF/AMBER14sb.lib;ejm_31.lib;ejm_42_renumber.lib +FORCEFIELD Q-Amber14SB +FF_TYPE 2 +PRM_FILE AMBER14sb_ejm_31_ejm_42_merged.prm +END of header + 7603 4753 = Total no. of atoms, no. of solute atoms. 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Parameters: + 1 680.000 1.0900 + 2 634.000 1.5220 + 3 1140.000 1.2290 + 4 980.000 1.3350 + 5 868.000 1.0100 + 6 674.000 1.4490 + 7 620.000 1.5260 + 8 640.000 1.4100 + 9 1106.000 0.9600 + 10 634.000 1.5100 + 11 938.000 1.4000 + 12 734.000 1.0800 + 13 634.000 1.5040 + 14 820.000 1.3940 + 15 1036.000 1.3710 + 16 976.000 1.3350 + 17 954.000 1.3430 + 18 854.000 1.3810 + 19 734.000 1.4710 + 20 674.000 1.4630 + 21 962.000 1.3400 + 22 938.000 1.4090 + 23 900.000 1.3640 + 24 1312.000 1.2500 + 25 844.000 1.3850 + 26 474.000 1.8100 + 27 548.000 1.3360 + 28 454.000 1.8100 + 29 634.000 1.4950 + 30 1092.000 1.3520 + 31 776.000 1.4590 + 32 856.000 1.3800 + 33 894.000 1.4190 + 34 938.000 1.4040 + 35 1024.000 1.3750 + 36 754.000 1.4008 + 37 534.900 1.4678 + 38 366.300 1.7493 + 39 772.600 1.0859 + 40 658.200 1.3896 + 41 1524.000 1.2248 + 42 653.600 1.3838 + 43 774.200 1.3389 + 44 962.100 1.0187 + 45 404.600 1.5291 + 46 715.700 1.0940 + 47 430.500 1.5337 + 48 1106.000 0.9572 + 49 1106.000 1.5136 + 11523 8673 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 1 2 3 1 1 2 4 1 1 2 5 2 + 3 2 4 1 3 2 5 2 4 2 5 2 + 2 5 6 3 2 5 7 4 6 5 7 5 + 5 7 8 6 5 7 9 7 8 7 9 8 + 7 9 10 2 7 9 11 9 7 9 19 10 + 10 9 11 2 10 9 19 2 11 9 19 11 + 9 11 12 2 9 11 13 12 9 11 17 2 + 9 19 20 3 9 19 21 4 12 11 13 2 + 12 11 17 2 13 11 17 2 11 13 14 2 + 11 13 15 2 11 13 16 2 11 17 18 13 + 14 13 15 1 14 13 16 1 15 13 16 1 + 20 19 21 5 19 21 22 6 19 21 23 7 + 22 21 23 8 21 23 24 2 21 23 25 9 + 21 23 35 10 24 23 25 2 24 23 35 2 + 25 23 35 11 23 25 26 2 23 25 27 12 + 23 25 31 12 23 35 36 3 23 35 37 4 + 26 25 27 2 26 25 31 2 27 25 31 12 + 25 27 28 2 25 27 29 2 25 27 30 2 + 25 31 32 2 25 31 33 2 25 31 34 2 + 28 27 29 1 28 27 30 1 29 27 30 1 + 32 31 33 1 32 31 34 1 33 31 34 1 + 36 35 37 5 35 37 38 6 35 37 39 7 + 38 37 39 8 37 39 40 2 37 39 41 9 + 37 39 55 10 40 39 41 2 40 39 55 2 + 41 39 55 11 39 41 42 2 39 41 43 2 + 39 41 44 14 39 55 56 3 39 55 57 4 + 42 41 43 1 42 41 44 2 43 41 44 2 + 41 44 45 15 41 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Parameters: + 1 70.000 109.500 0.000 0.00000 + 2 100.000 109.500 0.000 0.00000 + 3 160.000 120.400 0.000 0.00000 + 4 140.000 116.600 0.000 0.00000 + 5 160.000 122.900 0.000 0.00000 + 6 100.000 120.000 0.000 0.00000 + 7 100.000 121.900 0.000 0.00000 + 8 100.000 118.040 0.000 0.00000 + 9 160.000 109.700 0.000 0.00000 + 10 126.000 110.100 0.000 0.00000 + 11 126.000 111.100 0.000 0.00000 + 12 80.000 109.500 0.000 0.00000 + 13 110.000 108.500 0.000 0.00000 + 14 126.000 114.000 0.000 0.00000 + 15 140.000 120.000 0.000 0.00000 + 16 126.000 120.000 0.000 0.00000 + 17 126.000 113.100 0.000 0.00000 + 18 140.000 117.000 0.000 0.00000 + 19 160.000 111.200 0.000 0.00000 + 20 100.000 118.400 0.000 0.00000 + 21 100.000 123.200 0.000 0.00000 + 22 70.000 120.000 0.000 0.00000 + 23 100.000 113.000 0.000 0.00000 + 24 160.000 110.000 0.000 0.00000 + 25 160.000 120.000 0.000 0.00000 + 26 160.000 126.000 0.000 0.00000 + 27 100.000 108.600 0.000 0.00000 + 28 86.000 96.000 0.000 0.00000 + 29 100.000 118.000 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4653 4655 4658 4659 56 + 4653 4655 4658 4660 56 4656 4655 4658 4659 56 + 4656 4655 4658 4660 56 4655 4658 4660 4650 56 + 4655 4658 4660 4661 56 4659 4658 4660 4650 56 + 4659 4658 4660 4661 56 4645 4662 4664 4665 5 + 4645 4662 4664 4666 5 4663 4662 4664 4665 6 + 4663 4662 4664 4665 7 4663 4662 4664 4666 5 + 4662 4664 4666 4667 4 4662 4664 4666 4668 8 + 4662 4664 4666 4668 9 4662 4664 4666 4668 10 + 4662 4664 4666 4668 7 4662 4664 4666 4679 8 + 4662 4664 4666 4679 11 4662 4664 4666 4679 12 + 4662 4664 4666 4679 13 4665 4664 4666 4667 4 + 4665 4664 4666 4668 4 4665 4664 4666 4679 4 + 4664 4666 4668 4669 14 4664 4666 4668 4670 14 + 4664 4666 4668 4671 123 4664 4666 4668 4671 81 + 4664 4666 4668 4671 124 4664 4666 4668 4671 125 + 4667 4666 4668 4669 14 4667 4666 4668 4670 14 + 4667 4666 4668 4671 14 4679 4666 4668 4669 14 + 4679 4666 4668 4670 14 4679 4666 4668 4671 126 + 4679 4666 4668 4671 81 4679 4666 4668 4671 127 + 4679 4666 4668 4671 128 4664 4666 4679 4680 4 + 4664 4666 4679 4681 8 4664 4666 4679 4681 31 + 4664 4666 4679 4681 32 4664 4666 4679 4681 33 + 4667 4666 4679 4680 1 4667 4666 4679 4680 2 + 4667 4666 4679 4680 3 4667 4666 4679 4681 4 + 4668 4666 4679 4680 4 4668 4666 4679 4681 8 + 4668 4666 4679 4681 34 4668 4666 4679 4681 35 + 4668 4666 4679 4681 36 4666 4668 4671 4672 37 + 4666 4668 4671 4673 37 4666 4668 4671 4674 177 + 4666 4668 4671 4674 178 4666 4668 4671 4674 179 + 4666 4668 4671 4674 180 4669 4668 4671 4672 46 + 4669 4668 4671 4673 46 4669 4668 4671 4674 14 + 4670 4668 4671 4672 46 4670 4668 4671 4673 46 + 4670 4668 4671 4674 14 4668 4671 4674 4675 13 + 4668 4671 4674 4676 181 4668 4671 4674 4676 182 + 4668 4671 4674 4676 183 4668 4671 4674 4676 184 + 4672 4671 4674 4675 1 4672 4671 4674 4675 2 + 4672 4671 4674 4675 3 4672 4671 4674 4676 116 + 4673 4671 4674 4675 1 4673 4671 4674 4675 2 + 4673 4671 4674 4675 3 4673 4671 4674 4676 116 + 4671 4674 4676 4677 5 4671 4674 4676 4678 5 + 4675 4674 4676 4677 6 4675 4674 4676 4677 7 + 4675 4674 4676 4678 6 4675 4674 4676 4678 7 + 4666 4679 4681 4682 5 4666 4679 4681 4683 5 + 4680 4679 4681 4682 6 4680 4679 4681 4682 7 + 4680 4679 4681 4683 5 4679 4681 4683 4684 4 + 4679 4681 4683 4685 4 4679 4681 4683 4686 4 + 4682 4681 4683 4684 4 4682 4681 4683 4685 4 + 4682 4681 4683 4686 4 4691 4687 4688 4689 206 + 4691 4687 4688 4697 206 4694 4687 4688 4689 206 + 4694 4687 4688 4697 206 4688 4687 4691 4698 207 + 4688 4687 4691 4699 207 4694 4687 4691 4698 207 + 4694 4687 4691 4699 207 4688 4687 4694 4696 206 + 4688 4687 4694 4707 206 4691 4687 4694 4696 206 + 4691 4687 4694 4707 206 4687 4688 4689 4695 206 + 4687 4688 4689 4708 206 4697 4688 4689 4695 206 + 4697 4688 4689 4708 206 4688 4689 4695 4696 206 + 4688 4689 4695 4711 206 4708 4689 4695 4696 206 + 4708 4689 4695 4711 206 4699 4690 4692 4693 206 + 4699 4690 4692 4709 206 4702 4690 4692 4693 206 + 4702 4690 4692 4709 206 4692 4690 4699 4691 208 + 4692 4690 4699 4713 208 4702 4690 4699 4691 208 + 4702 4690 4699 4713 208 4692 4690 4702 4701 206 + 4692 4690 4702 4714 206 4699 4690 4702 4701 206 + 4699 4690 4702 4714 206 4687 4691 4699 4690 209 + 4687 4691 4699 4690 210 4687 4691 4699 4713 209 + 4687 4691 4699 4713 210 4698 4691 4699 4690 211 + 4698 4691 4699 4690 212 4698 4691 4699 4713 213 + 4698 4691 4699 4713 214 4690 4692 4693 4700 206 + 4690 4692 4693 4710 206 4709 4692 4693 4700 206 + 4709 4692 4693 4710 206 4692 4693 4700 4701 215 + 4710 4693 4700 4701 216 4687 4694 4696 4695 206 + 4687 4694 4696 4712 206 4707 4694 4696 4695 206 + 4707 4694 4696 4712 206 4689 4695 4696 4694 206 + 4689 4695 4696 4712 206 4711 4695 4696 4694 206 + 4711 4695 4696 4712 206 4693 4700 4701 4702 215 + 4693 4700 4701 4703 216 4700 4701 4702 4690 206 + 4700 4701 4702 4714 206 4703 4701 4702 4690 206 + 4703 4701 4702 4714 206 4700 4701 4703 4704 208 + 4700 4701 4703 4715 208 4702 4701 4703 4704 208 + 4702 4701 4703 4715 208 4701 4703 4704 4705 211 + 4701 4703 4704 4705 212 4701 4703 4704 4706 209 + 4701 4703 4704 4706 210 4715 4703 4704 4705 213 + 4715 4703 4704 4705 214 4715 4703 4704 4706 209 + 4715 4703 4704 4706 210 4703 4704 4706 4716 217 + 4703 4704 4706 4717 217 4703 4704 4706 4718 217 + 4705 4704 4706 4716 218 4705 4704 4706 4716 219 + 4705 4704 4706 4716 220 4705 4704 4706 4717 218 + 4705 4704 4706 4717 219 4705 4704 4706 4717 220 + 4705 4704 4706 4718 218 4705 4704 4706 4718 219 + 4705 4704 4706 4718 220 4723 4719 4720 4721 206 + 4723 4719 4720 4729 206 4726 4719 4720 4721 206 + 4726 4719 4720 4729 206 4720 4719 4723 4730 207 + 4720 4719 4723 4731 207 4726 4719 4723 4730 207 + 4726 4719 4723 4731 207 4720 4719 4726 4728 206 + 4720 4719 4726 4739 206 4723 4719 4726 4728 206 + 4723 4719 4726 4739 206 4719 4720 4721 4727 206 + 4719 4720 4721 4741 206 4729 4720 4721 4727 206 + 4729 4720 4721 4741 206 4720 4721 4727 4728 206 + 4720 4721 4727 4744 206 4741 4721 4727 4728 206 + 4741 4721 4727 4744 206 4731 4722 4724 4725 206 + 4731 4722 4724 4742 206 4734 4722 4724 4725 206 + 4734 4722 4724 4742 206 4724 4722 4731 4723 208 + 4724 4722 4731 4746 208 4734 4722 4731 4723 208 + 4734 4722 4731 4746 208 4724 4722 4734 4733 206 + 4724 4722 4734 4747 206 4731 4722 4734 4733 206 + 4731 4722 4734 4747 206 4719 4723 4731 4722 209 + 4719 4723 4731 4722 210 4719 4723 4731 4746 209 + 4719 4723 4731 4746 210 4730 4723 4731 4722 211 + 4730 4723 4731 4722 212 4730 4723 4731 4746 213 + 4730 4723 4731 4746 214 4722 4724 4725 4732 206 + 4722 4724 4725 4743 206 4742 4724 4725 4732 206 + 4742 4724 4725 4743 206 4724 4725 4732 4733 215 + 4743 4725 4732 4733 216 4719 4726 4728 4727 206 + 4719 4726 4728 4745 206 4739 4726 4728 4727 206 + 4739 4726 4728 4745 206 4721 4727 4728 4726 206 + 4721 4727 4728 4745 206 4744 4727 4728 4726 206 + 4744 4727 4728 4745 206 4725 4732 4733 4734 215 + 4725 4732 4733 4735 216 4732 4733 4734 4722 206 + 4732 4733 4734 4747 206 4735 4733 4734 4722 206 + 4735 4733 4734 4747 206 4732 4733 4735 4736 208 + 4732 4733 4735 4748 208 4734 4733 4735 4736 208 + 4734 4733 4735 4748 208 4733 4735 4736 4737 211 + 4733 4735 4736 4737 212 4733 4735 4736 4738 209 + 4733 4735 4736 4738 210 4748 4735 4736 4737 213 + 4748 4735 4736 4737 214 4748 4735 4736 4738 209 + 4748 4735 4736 4738 210 4735 4736 4738 4740 221 + 4735 4736 4738 4740 222 4735 4736 4738 4749 217 + 4735 4736 4738 4750 217 4737 4736 4738 4740 223 + 4737 4736 4738 4749 218 4737 4736 4738 4749 219 + 4737 4736 4738 4749 220 4737 4736 4738 4750 218 + 4737 4736 4738 4750 219 4737 4736 4738 4750 220 + 4736 4738 4740 4751 224 4736 4738 4740 4752 224 + 4736 4738 4740 4753 224 4749 4738 4740 4751 225 + 4749 4738 4740 4752 225 4749 4738 4740 4753 225 + 4750 4738 4740 4751 225 4750 4738 4740 4752 225 + 4750 4738 4740 4753 225 + 225 = No. of torsion codes. Parameters: + 1 0.080 -3.000 180.000 1 + 2 0.000 -2.000 0.000 1 + 3 0.800 1.000 0.000 1 + 4 0.000 2.000 0.000 6 + 5 10.000 2.000 180.000 4 + 6 2.500 -2.000 180.000 1 + 7 2.000 1.000 0.000 1 + 8 0.000 -4.000 0.000 1 + 9 0.800 -3.000 0.000 1 + 10 1.800 -2.000 0.000 1 + 11 0.420 -3.000 0.000 1 + 12 0.270 -2.000 0.000 1 + 13 0.000 1.000 0.000 1 + 14 1.400 3.000 0.000 9 + 15 0.001 -4.000 180.000 1 + 16 0.148 -3.000 0.000 1 + 17 0.216 -2.000 180.000 1 + 18 0.337 1.000 0.000 1 + 19 0.095 -4.000 0.000 1 + 20 0.315 -3.000 0.000 1 + 21 0.006 -2.000 0.000 1 + 22 0.674 1.000 0.000 1 + 23 0.000 -3.000 0.000 1 + 24 0.250 1.000 0.000 1 + 25 0.112 -4.000 0.000 1 + 26 0.289 -2.000 180.000 1 + 27 0.406 1.000 180.000 1 + 28 0.156 -4.000 0.000 1 + 29 0.119 -2.000 180.000 1 + 30 0.697 1.000 180.000 1 + 31 0.550 -3.000 180.000 1 + 32 1.580 -2.000 180.000 1 + 33 0.450 1.000 180.000 1 + 34 0.400 -3.000 0.000 1 + 35 0.200 -2.000 0.000 1 + 36 0.200 1.000 0.000 1 + 37 0.160 3.000 0.000 1 + 38 0.013 -4.000 0.000 1 + 39 0.236 -3.000 0.000 1 + 40 0.251 -2.000 0.000 1 + 41 0.006 1.000 180.000 1 + 42 0.500 3.000 0.000 3 + 43 0.048 -4.000 0.000 1 + 44 0.079 -2.000 180.000 1 + 45 0.643 1.000 0.000 1 + 46 0.150 3.000 0.000 1 + 47 0.007 -4.000 180.000 1 + 48 0.192 -3.000 0.000 1 + 49 0.290 -2.000 180.000 1 + 50 0.012 1.000 180.000 1 + 51 0.012 -4.000 180.000 1 + 52 0.469 -2.000 180.000 1 + 53 0.055 1.000 0.000 1 + 54 0.048 -4.000 180.000 1 + 55 0.069 -2.000 180.000 1 + 56 14.500 2.000 180.000 4 + 57 0.089 -4.000 0.000 1 + 58 0.219 -3.000 0.000 1 + 59 0.221 -2.000 180.000 1 + 60 0.306 1.000 180.000 1 + 61 0.025 -4.000 0.000 1 + 62 0.244 -2.000 180.000 1 + 63 0.143 1.000 180.000 1 + 64 0.047 -4.000 180.000 1 + 65 0.740 -3.000 0.000 1 + 66 0.204 -2.000 0.000 1 + 67 0.690 1.000 0.000 1 + 68 4.800 2.000 180.000 2 + 69 21.500 2.000 180.000 4 + 70 10.000 2.000 180.000 2 + 71 9.300 2.000 180.000 4 + 72 6.000 2.000 180.000 4 + 73 0.180 -3.000 0.000 1 + 74 0.250 -2.000 180.000 1 + 75 0.200 1.000 180.000 1 + 76 0.000 3.000 0.000 6 + 77 2.400 2.000 180.000 1 + 78 0.065 -4.000 0.000 1 + 79 0.883 -2.000 180.000 1 + 80 0.073 -4.000 0.000 1 + 81 0.144 -3.000 0.000 1 + 82 0.259 -2.000 180.000 1 + 83 0.098 1.000 0.000 1 + 84 0.190 -4.000 0.000 1 + 85 0.620 -2.000 180.000 1 + 86 0.706 1.000 0.000 1 + 87 0.179 -4.000 0.000 1 + 88 0.142 -3.000 0.000 1 + 89 0.027 -2.000 180.000 1 + 90 0.379 1.000 0.000 1 + 91 0.097 -4.000 180.000 1 + 92 0.113 -3.000 0.000 1 + 93 0.144 -2.000 180.000 1 + 94 0.310 1.000 0.000 1 + 95 0.115 -4.000 0.000 1 + 96 0.735 -2.000 180.000 1 + 97 0.162 1.000 0.000 1 + 98 0.230 -4.000 0.000 1 + 99 0.107 -3.000 0.000 1 + 100 0.053 -2.000 0.000 1 + 101 0.447 1.000 0.000 1 + 102 0.224 -4.000 0.000 1 + 103 0.077 -2.000 180.000 1 + 104 0.202 1.000 0.000 1 + 105 0.059 -4.000 0.000 1 + 106 0.033 -3.000 0.000 1 + 107 0.297 -2.000 180.000 1 + 108 0.688 1.000 180.000 1 + 109 0.107 -4.000 0.000 1 + 110 0.303 -2.000 180.000 1 + 111 1.046 1.000 0.000 1 + 112 0.199 -4.000 180.000 1 + 113 0.008 -3.000 0.000 1 + 114 0.575 -2.000 180.000 1 + 115 1.199 1.000 180.000 1 + 116 0.000 2.000 0.000 1 + 117 0.113 -4.000 0.000 1 + 118 0.479 -3.000 0.000 1 + 119 2.706 -2.000 180.000 1 + 120 0.448 1.000 180.000 1 + 121 2.300 -2.000 180.000 1 + 122 1.900 1.000 0.000 1 + 123 0.078 -4.000 0.000 1 + 124 0.184 -2.000 180.000 1 + 125 0.100 1.000 180.000 1 + 126 0.145 -4.000 0.000 1 + 127 0.393 -2.000 180.000 1 + 128 0.421 1.000 180.000 1 + 129 0.056 -4.000 180.000 1 + 130 0.608 -3.000 180.000 1 + 131 0.222 -2.000 180.000 1 + 132 1.367 1.000 180.000 1 + 133 0.064 -4.000 0.000 1 + 134 0.390 2.000 180.000 1 + 135 0.037 -4.000 180.000 1 + 136 0.686 -3.000 0.000 1 + 137 0.392 -2.000 180.000 1 + 138 0.160 1.000 180.000 1 + 139 5.600 2.000 180.000 4 + 140 0.160 -4.000 0.000 1 + 141 0.401 -3.000 0.000 1 + 142 0.246 -2.000 180.000 1 + 143 0.666 1.000 0.000 1 + 144 0.129 -4.000 0.000 1 + 145 0.218 -2.000 180.000 1 + 146 0.661 1.000 180.000 1 + 147 0.007 -4.000 0.000 1 + 148 0.267 -3.000 0.000 1 + 149 0.444 -2.000 0.000 1 + 150 0.211 1.000 0.000 1 + 151 0.033 -4.000 0.000 1 + 152 0.251 -3.000 0.000 1 + 153 0.486 -2.000 180.000 1 + 154 0.154 1.000 0.000 1 + 155 0.075 -4.000 0.000 1 + 156 0.337 -2.000 180.000 1 + 157 0.269 1.000 180.000 1 + 158 0.030 -4.000 0.000 1 + 159 0.252 -3.000 0.000 1 + 160 0.612 -2.000 0.000 1 + 161 0.092 1.000 0.000 1 + 162 0.750 3.000 0.000 3 + 163 2.000 -2.000 0.000 1 + 164 0.008 -4.000 0.000 1 + 165 0.301 -3.000 180.000 1 + 166 0.485 -2.000 180.000 1 + 167 0.828 1.000 180.000 1 + 168 0.028 -4.000 0.000 1 + 169 0.016 -3.000 0.000 1 + 170 0.245 -2.000 0.000 1 + 171 0.417 1.000 0.000 1 + 172 0.057 -4.000 0.000 1 + 173 0.414 -3.000 0.000 1 + 174 0.442 -2.000 0.000 1 + 175 0.247 1.000 180.000 1 + 176 1.000 3.000 0.000 3 + 177 0.138 -4.000 0.000 1 + 178 0.412 -3.000 180.000 1 + 179 0.083 -2.000 0.000 1 + 180 0.196 1.000 180.000 1 + 181 0.042 -4.000 0.000 1 + 182 0.085 -3.000 180.000 1 + 183 0.845 -2.000 180.000 1 + 184 0.609 1.000 180.000 1 + 185 0.031 -4.000 0.000 1 + 186 0.234 -3.000 0.000 1 + 187 0.313 -2.000 180.000 1 + 188 0.079 1.000 0.000 1 + 189 0.074 -4.000 0.000 1 + 190 0.353 -2.000 180.000 1 + 191 0.017 1.000 180.000 1 + 192 0.095 -4.000 180.000 1 + 193 0.819 -3.000 0.000 1 + 194 0.408 -2.000 0.000 1 + 195 0.365 1.000 0.000 1 + 196 26.100 2.000 180.000 4 + 197 6.700 2.000 180.000 4 + 198 6.100 2.000 180.000 4 + 199 12.000 2.000 180.000 4 + 200 14.000 2.000 180.000 4 + 201 0.010 -4.000 180.000 1 + 202 0.122 -3.000 180.000 1 + 203 0.750 -2.000 0.000 1 + 204 0.674 1.000 180.000 1 + 205 20.600 2.000 180.000 4 + 206 3.256 2.000 180.000 1 + 207 1.063 2.000 180.000 1 + 208 1.422 2.000 180.000 1 + 209 2.102 -2.000 180.000 1 + 210 0.242 1.000 0.000 1 + 211 2.442 -2.000 180.000 1 + 212 -0.428 1.000 0.000 1 + 213 1.295 -2.000 180.000 1 + 214 1.225 1.000 0.000 1 + 215 5.590 2.000 180.000 1 + 216 2.340 2.000 180.000 1 + 217 0.217 3.000 0.000 1 + 218 0.932 -1.000 0.000 1 + 219 0.198 -2.000 0.000 1 + 220 -0.217 3.000 180.000 1 + 221 -0.295 -4.000 0.000 1 + 222 0.292 2.000 0.000 1 + 223 -0.459 2.000 0.000 1 + 224 0.147 3.000 0.000 1 + 225 0.239 3.000 0.000 1 + 994 994 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 2 5 7 6 1 5 7 9 8 2 + 9 19 21 20 3 19 21 23 22 2 + 23 35 37 36 3 35 37 39 38 2 + 39 55 57 56 3 51 53 44 54 4 + 53 51 49 52 4 47 49 51 50 4 + 45 47 49 48 4 47 45 44 46 4 + 41 44 45 53 5 55 57 59 58 2 + 59 72 74 73 3 70 68 66 69 6 + 64 70 71 68 7 67 66 65 68 8 + 61 64 70 65 9 72 74 76 75 2 + 76 94 96 95 3 94 96 98 97 2 + 98 118 120 119 3 109 111 112 115 10 + 106 109 111 110 11 111 112 113 114 11 + 111 115 116 117 11 118 120 122 121 2 + 122 139 141 140 3 135 137 127 138 4 + 137 135 132 136 4 128 130 132 131 4 + 130 128 127 129 4 124 127 128 137 5 + 130 132 135 133 12 139 141 143 142 2 + 143 158 160 159 3 158 160 162 161 2 + 162 180 182 181 3 180 182 184 183 2 + 184 202 204 203 3 202 204 206 205 2 + 206 221 223 222 3 221 223 225 224 2 + 225 245 247 246 3 236 238 239 242 10 + 233 236 238 237 11 238 239 240 241 11 + 238 242 243 244 11 245 247 249 248 2 + 249 258 260 259 3 251 254 255 256 13 + 258 260 262 261 2 262 277 279 278 3 + 277 279 281 280 2 281 284 286 285 3 + 284 286 288 287 2 288 299 301 300 3 + 293 296 297 298 14 299 301 303 302 2 + 303 306 308 307 3 306 308 310 309 2 + 310 324 326 325 3 318 316 315 317 6 + 322 320 318 321 6 315 322 323 320 7 + 319 318 316 320 8 312 315 322 316 15 + 324 326 328 327 2 328 344 346 345 3 + 340 342 333 343 4 342 340 338 341 4 + 336 338 340 339 4 334 336 338 337 4 + 336 334 333 335 4 330 333 334 342 5 + 344 346 348 347 2 348 351 353 352 3 + 351 353 355 354 2 355 373 375 374 3 + 373 375 377 376 2 377 389 391 390 3 + 389 391 393 392 2 393 400 402 401 3 + 400 402 404 403 2 404 419 421 420 3 + 419 421 423 422 2 423 440 442 441 3 + 436 438 428 439 4 438 436 433 437 4 + 429 431 433 432 4 431 429 428 430 4 + 425 428 429 438 5 431 433 436 434 12 + 440 442 444 443 2 444 451 453 452 3 + 451 453 455 454 2 455 472 474 473 3 + 468 470 460 471 4 470 468 465 469 4 + 461 463 465 464 4 463 461 460 462 4 + 457 460 461 470 5 463 465 468 466 12 + 472 474 476 475 2 476 485 487 486 3 + 478 481 482 483 13 497 499 501 500 3 + 485 487 497 488 16 499 501 503 502 2 + 503 513 515 514 3 513 515 517 516 2 + 517 527 529 528 3 519 522 524 523 3 + 522 524 525 526 17 527 529 531 530 2 + 531 540 542 541 3 533 536 537 538 13 + 540 542 544 543 2 544 547 549 548 3 + 547 549 551 550 2 551 561 563 562 3 + 561 563 565 564 2 565 568 570 569 3 + 568 570 572 571 2 572 583 585 584 3 + 577 580 581 582 14 583 585 587 586 2 + 587 600 602 601 3 600 602 604 603 2 + 604 616 618 617 3 616 618 620 619 2 + 620 626 628 627 3 626 628 630 629 2 + 630 642 644 643 3 642 644 646 645 2 + 646 664 666 665 3 664 666 668 667 2 + 668 674 676 675 3 674 676 678 677 2 + 678 693 695 694 3 693 695 697 696 2 + 697 715 717 716 3 715 717 719 718 2 + 719 725 727 726 3 725 727 729 728 2 + 729 738 740 739 3 731 734 735 736 13 + 738 740 742 741 2 742 749 751 750 3 + 749 751 753 752 2 753 756 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4342 4333 4343 4 + 4342 4340 4338 4341 4 4336 4338 4340 4339 4 + 4334 4336 4338 4337 4 4336 4334 4333 4335 4 + 4330 4333 4334 4342 5 4344 4346 4348 4347 2 + 4348 4368 4370 4369 3 4359 4361 4362 4365 10 + 4356 4359 4361 4360 11 4361 4362 4363 4364 11 + 4361 4365 4366 4367 11 4380 4382 4384 4383 3 + 4368 4370 4380 4371 16 4382 4384 4386 4385 2 + 4386 4396 4398 4397 3 4396 4398 4400 4399 2 + 4400 4416 4418 4417 3 4412 4414 4405 4415 4 + 4414 4412 4410 4413 4 4408 4410 4412 4411 4 + 4406 4408 4410 4409 4 4408 4406 4405 4407 4 + 4402 4405 4406 4414 5 4416 4418 4420 4419 2 + 4420 4431 4433 4432 3 4425 4428 4429 4430 14 + 4431 4433 4435 4434 2 4435 4445 4447 4446 3 + 4437 4440 4442 4441 3 4440 4442 4443 4444 17 + 4445 4447 4449 4448 2 4449 4464 4466 4465 3 + 4464 4466 4468 4467 2 4468 4483 4485 4484 3 + 4495 4497 4499 4498 3 4483 4485 4495 4486 16 + 4497 4499 4501 4500 2 4501 4516 4518 4517 3 + 4516 4518 4520 4519 2 4520 4535 4537 4536 3 + 4535 4537 4539 4538 2 4539 4557 4559 4558 3 + 4557 4559 4561 4560 2 4561 4571 4573 4572 3 + 4571 4573 4575 4574 2 4575 4587 4589 4588 3 + 4587 4589 4591 4590 2 4591 4604 4606 4605 3 + 4599 4597 4596 4598 6 4596 4602 4603 4601 19 + 4600 4599 4597 4601 8 4593 4596 4602 4597 20 + 4604 4606 4608 4607 2 4608 4619 4621 4620 3 + 4613 4616 4617 4618 14 4619 4621 4623 4622 2 + 4623 4641 4643 4642 3 4641 4643 4645 4644 2 + 4645 4662 4664 4663 3 4658 4660 4650 4661 4 + 4660 4658 4655 4659 4 4651 4653 4655 4654 4 + 4653 4651 4650 4652 4 4647 4650 4651 4660 5 + 4653 4655 4658 4656 12 4662 4664 4666 4665 2 + 4666 4679 4681 4680 3 4671 4674 4676 4675 3 + 4674 4676 4677 4678 17 4679 4681 4683 4682 21 + 4687 4688 4689 4697 22 4687 4691 4698 4699 23 + 4687 4694 4696 4707 24 4688 4687 4691 4694 25 + 4688 4689 4695 4708 26 4689 4695 4696 4711 27 + 4690 4692 4693 4709 28 4690 4699 4691 4713 29 + 4690 4702 4701 4714 30 4692 4690 4699 4702 31 + 4692 4693 4700 4710 32 4694 4696 4695 4712 33 + 4700 4701 4702 4703 34 4701 4703 4704 4715 35 + 4703 4704 4705 4706 36 4719 4720 4721 4729 37 + 4719 4723 4730 4731 38 4719 4726 4728 4739 39 + 4720 4719 4723 4726 40 4720 4721 4727 4741 41 + 4721 4727 4728 4744 42 4722 4724 4725 4742 43 + 4722 4731 4723 4746 44 4722 4734 4733 4747 45 + 4724 4722 4731 4734 46 4724 4725 4732 4743 47 + 4726 4728 4727 4745 48 4732 4733 4734 4735 49 + 4733 4735 4736 4748 50 4735 4736 4737 4738 51 + 51 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 1 1.100 180.000 + 2 1.100 180.000 + 3 10.500 180.000 + 4 1.100 180.000 + 5 1.100 180.000 + 6 1.000 180.000 + 7 1.100 180.000 + 8 1.100 180.000 + 9 1.100 180.000 + 10 10.500 180.000 + 11 1.000 180.000 + 12 1.100 180.000 + 13 10.500 180.000 + 14 10.500 180.000 + 15 1.100 180.000 + 16 1.000 180.000 + 17 1.000 180.000 + 18 1.100 180.000 + 19 1.100 180.000 + 20 1.100 180.000 + 21 1.100 180.000 + 22 5.300 180.000 + 23 5.300 180.000 + 24 5.300 180.000 + 25 5.300 180.000 + 26 5.300 180.000 + 27 5.300 180.000 + 28 5.300 180.000 + 29 1.300 180.000 + 30 5.300 180.000 + 31 5.300 180.000 + 32 5.300 180.000 + 33 5.300 180.000 + 34 5.300 180.000 + 35 1.300 180.000 + 36 5.300 180.000 + 37 5.300 180.000 + 38 5.300 180.000 + 39 5.300 180.000 + 40 5.300 180.000 + 41 5.300 180.000 + 42 5.300 180.000 + 43 5.300 180.000 + 44 1.300 180.000 + 45 5.300 180.000 + 46 5.300 180.000 + 47 5.300 180.000 + 48 5.300 180.000 + 49 5.300 180.000 + 50 1.300 180.000 + 51 5.300 180.000 + 7603 = No. of atomic charges + 0.1123 -0.3662 0.1123 0.1123 0.5972 -0.5679 -0.4157 0.2719 -0.0389 0.1007 + 0.3654 0.0043 -0.2438 0.0642 0.0642 0.0642 -0.6761 0.4102 0.5973 -0.5679 +-0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 -0.3192 0.0791 0.0791 0.0791 +-0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 -0.4157 0.2719 -0.0024 0.0978 +-0.0343 0.0295 0.0295 0.0118 -0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 +-0.1704 0.1430 -0.1256 0.1330 0.5973 -0.5679 -0.4157 0.2719 -0.0581 0.1360 +-0.0074 0.0367 0.0367 0.1868 -0.5432 0.1635 0.1435 -0.2795 0.3339 -0.2207 + 0.1862 0.5973 -0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 + 0.0187 0.0103 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 + 0.3400 0.3400 0.3400 0.7341 -0.5894 -0.3479 0.2747 -0.2637 0.1560 -0.0007 + 0.0327 0.0327 0.0390 0.0285 0.0285 0.0486 0.0687 0.0687 -0.5295 0.3456 + 0.8076 -0.8627 0.4478 0.4478 -0.8627 0.4478 0.4478 0.7341 -0.5894 -0.4157 + 0.2719 -0.0014 0.0876 -0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 -0.2341 + 0.1656 0.3226 -0.5579 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 -0.5679 +-0.4157 0.2719 -0.0518 0.0922 -0.1102 0.0457 0.0457 0.3531 -0.0361 -0.4121 + 0.1000 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 -0.5679 -0.3479 + 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 0.0103 0.0103 -0.0479 + 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 0.3400 0.3400 0.7341 +-0.5894 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 0.0103 + 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 0.3400 + 0.3400 0.7341 -0.5894 -0.4157 0.2719 -0.0597 0.0869 0.1303 0.0187 -0.3204 + 0.0882 0.0882 0.0882 -0.0430 0.0236 0.0236 -0.0660 0.0186 0.0186 0.0186 + 0.5973 -0.5679 -0.3479 0.2747 -0.2637 0.1560 -0.0007 0.0327 0.0327 0.0390 + 0.0285 0.0285 0.0486 0.0687 0.0687 -0.5295 0.3456 0.8076 -0.8627 0.4478 + 0.4478 -0.8627 0.4478 0.4478 0.7341 -0.5894 -0.4157 0.2719 0.0341 0.0864 +-0.0316 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 0.5973 -0.5679 -0.4157 + 0.2719 -0.0518 0.0922 -0.1102 0.0457 0.0457 0.3531 -0.0361 -0.4121 0.1000 + 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 -0.5679 -0.4157 0.2719 +-0.0252 0.0698 0.0698 0.5973 -0.5679 -0.5163 0.2936 0.0397 0.1105 0.0560 +-0.0173 -0.0173 0.0136 -0.0425 -0.0425 0.8054 -0.8188 -0.8188 0.5366 -0.5819 +-0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 -0.5679 -0.3479 0.2747 -0.1354 + 0.1212 -0.0414 0.0810 0.0810 -0.0012 -0.1513 0.3866 -0.0170 0.2681 -0.1718 + 0.3911 -0.1141 0.2317 0.7341 -0.5894 -0.4157 0.2719 -0.0024 0.0978 -0.0343 + 0.0295 0.0295 0.0118 -0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 -0.1704 + 0.1430 -0.1256 0.1330 0.5973 -0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 + 0.5973 -0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 + 0.0103 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 + 0.3400 0.3400 0.7341 -0.5894 -0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 +-0.3192 0.0791 0.0791 0.0791 -0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 +-0.4157 0.2719 -0.0249 0.0843 0.2117 0.0352 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0.3400 0.3400 0.3400 0.7341 -0.5894 -0.4157 0.2719 0.0337 0.0823 -0.1825 + 0.0603 0.0603 0.0603 0.5973 -0.5679 -0.4157 0.2719 -0.0518 0.0922 -0.1102 + 0.0457 0.0457 0.3531 -0.0361 -0.4121 0.1000 0.1000 0.1000 -0.4121 0.1000 + 0.1000 0.1000 0.5973 -0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 + 0.0362 0.0187 0.0103 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 +-0.3854 0.3400 0.3400 0.3400 0.7341 -0.5894 -0.4157 0.2719 0.0337 0.0823 +-0.1825 0.0603 0.0603 0.0603 0.5973 -0.5679 -0.4157 0.2719 0.0341 0.0864 +-0.0316 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 0.5973 -0.5679 -0.4157 + 0.2719 0.0213 0.1124 -0.1231 0.1112 0.1112 -0.3119 0.1933 0.5973 -0.5679 +-0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 -0.5679 -0.2548 0.0192 0.0391 + 0.0391 0.0189 0.0213 0.0213 -0.0070 0.0253 0.0253 -0.0266 0.0641 0.5896 +-0.5748 -0.4157 0.2719 -0.0031 0.0850 -0.0036 0.0171 0.0171 -0.0645 0.0352 + 0.0352 0.6951 -0.6086 -0.9407 0.4251 0.4251 0.5973 -0.5679 -0.4157 0.2719 +-0.0581 0.1360 -0.0074 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7085 7088 7091 7094 7097 7100 7103 7106 7109 7112 + 7115 7118 7121 7124 7127 7130 7133 7136 7139 7142 7145 7148 7151 + 7154 7157 7160 7163 7166 7169 7172 7175 7178 7181 7184 7187 7190 + 7193 7196 7199 7202 7205 7208 7211 7214 7217 7220 7223 7226 7229 + 7232 7235 7238 7241 7244 7247 7250 7253 7256 7259 7262 7265 7268 + 7271 7274 7277 7280 7283 7286 7289 7292 7295 7298 7301 7304 7307 + 7310 7313 7316 7319 7322 7325 7328 7331 7334 7337 7340 7343 7346 + 7349 7352 7355 7358 7361 7364 7367 7370 7373 7376 7379 7382 7385 + 7388 7391 7394 7397 7400 7403 7406 7409 7412 7415 7418 7421 7424 + 7427 7430 7433 7436 7439 7442 7445 7448 7451 7454 7457 7460 7463 + 7466 7469 7472 7475 7478 7481 7484 7487 7490 7493 7496 7499 7502 + 7505 7508 7511 7514 7517 7520 7523 7526 7529 7532 7535 7538 7541 + 7544 7547 7550 7553 7556 7559 7562 7565 7568 7571 7574 7577 7580 + 7583 7586 7589 7592 7595 7598 7601 +Sequence: +ACE THR VAL PHE HIE LYS ARG TYR LEU LYS LYS ILE ARG ASH LEU GLY +GLU GLY HIP PHE GLY LYS VAL SER LEU TYR CYS TYR ASH PRO THR ASN +ASH GLY THR GLY GLU MET VAL ALA VAL LYS ALA LEU LYS ALA ASH CYS +GLY PRO GLN HIE ARG SER GLY TRP LYS GLN GLU ILE ASH ILE LEU ARG +THR LEU TYR HIE GLU HID ILE ILE LYS TYR LYS GLY CYS CYS GLU ASH +GLN GLY GLU LYS SER LEU GLN LEU VAL MET GLU TYR VAL PRO LEU GLY +SER LEU ARG ASH TYR LEU PRO ARG HID SER ILE GLY LEU ALA GLN LEU +LEU LEU PHE ALA GLN GLN ILE CYS GLU GLY MET ALA TYR LEU HIE ALA +GLN HID TYR ILE HIE ARG ASH LEU ALA ALA ARG ASN VAL LEU LEU ASH +ASN ASH ARG LEU VAL LYS ILE GLY ASH PHE GLY LEU ALA LYS ALA VAL +PRO GLU GLY HID GLU TYR TYR ARG VAL ARG GLU ASH GLY ASH SER PRO +VAL PHE TRP TYR ALA PRO GLU CYS LEU LYS GLU TYR LYS PHE TYR TYR +ALA SER ASH VAL TRP SER PHE GLY VAL THR LEU TYR GLU LEU LEU THR +HIE CYS ASH SER SER GLN SER PRO PRO THR LYS PHE LEU GLU LEU ILE +GLY ILE ALA GLN GLY GLN MET THR VAL LEU ARG LEU THR GLU LEU LEU +GLU ARG GLY GLU ARG LEU PRO ARG PRO ASH LYS CYS PRO CYS GLU VAL +TYR HIE LEU MET LYS ASN CYS TRP GLU THR GLU ALA SER PHE ARG PRO +THR PHE GLU ASN LEU ILE PRO ILE LEU LYS THR VAL HID GLU LYS TYR +GLN NME LIG LID HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 953 = No. of separate molecules. start atoms: + 1 4687 4719 4754 4757 4760 4763 4766 4769 4772 4775 4778 4781 + 4784 4787 4790 4793 4796 4799 4802 4805 4808 4811 4814 4817 4820 + 4823 4826 4829 4832 4835 4838 4841 4844 4847 4850 4853 4856 4859 + 4862 4865 4868 4871 4874 4877 4880 4883 4886 4889 4892 4895 4898 + 4901 4904 4907 4910 4913 4916 4919 4922 4925 4928 4931 4934 4937 + 4940 4943 4946 4949 4952 4955 4958 4961 4964 4967 4970 4973 4976 + 4979 4982 4985 4988 4991 4994 4997 5000 5003 5006 5009 5012 5015 + 5018 5021 5024 5027 5030 5033 5036 5039 5042 5045 5048 5051 5054 + 5057 5060 5063 5066 5069 5072 5075 5078 5081 5084 5087 5090 5093 + 5096 5099 5102 5105 5108 5111 5114 5117 5120 5123 5126 5129 5132 + 5135 5138 5141 5144 5147 5150 5153 5156 5159 5162 5165 5168 5171 + 5174 5177 5180 5183 5186 5189 5192 5195 5198 5201 5204 5207 5210 + 5213 5216 5219 5222 5225 5228 5231 5234 5237 5240 5243 5246 5249 + 5252 5255 5258 5261 5264 5267 5270 5273 5276 5279 5282 5285 5288 + 5291 5294 5297 5300 5303 5306 5309 5312 5315 5318 5321 5324 5327 + 5330 5333 5336 5339 5342 5345 5348 5351 5354 5357 5360 5363 5366 + 5369 5372 5375 5378 5381 5384 5387 5390 5393 5396 5399 5402 5405 + 5408 5411 5414 5417 5420 5423 5426 5429 5432 5435 5438 5441 5444 + 5447 5450 5453 5456 5459 5462 5465 5468 5471 5474 5477 5480 5483 + 5486 5489 5492 5495 5498 5501 5504 5507 5510 5513 5516 5519 5522 + 5525 5528 5531 5534 5537 5540 5543 5546 5549 5552 5555 5558 5561 + 5564 5567 5570 5573 5576 5579 5582 5585 5588 5591 5594 5597 5600 + 5603 5606 5609 5612 5615 5618 5621 5624 5627 5630 5633 5636 5639 + 5642 5645 5648 5651 5654 5657 5660 5663 5666 5669 5672 5675 5678 + 5681 5684 5687 5690 5693 5696 5699 5702 5705 5708 5711 5714 5717 + 5720 5723 5726 5729 5732 5735 5738 5741 5744 5747 5750 5753 5756 + 5759 5762 5765 5768 5771 5774 5777 5780 5783 5786 5789 5792 5795 + 5798 5801 5804 5807 5810 5813 5816 5819 5822 5825 5828 5831 5834 + 5837 5840 5843 5846 5849 5852 5855 5858 5861 5864 5867 5870 5873 + 5876 5879 5882 5885 5888 5891 5894 5897 5900 5903 5906 5909 5912 + 5915 5918 5921 5924 5927 5930 5933 5936 5939 5942 5945 5948 5951 + 5954 5957 5960 5963 5966 5969 5972 5975 5978 5981 5984 5987 5990 + 5993 5996 5999 6002 6005 6008 6011 6014 6017 6020 6023 6026 6029 + 6032 6035 6038 6041 6044 6047 6050 6053 6056 6059 6062 6065 6068 + 6071 6074 6077 6080 6083 6086 6089 6092 6095 6098 6101 6104 6107 + 6110 6113 6116 6119 6122 6125 6128 6131 6134 6137 6140 6143 6146 + 6149 6152 6155 6158 6161 6164 6167 6170 6173 6176 6179 6182 6185 + 6188 6191 6194 6197 6200 6203 6206 6209 6212 6215 6218 6221 6224 + 6227 6230 6233 6236 6239 6242 6245 6248 6251 6254 6257 6260 6263 + 6266 6269 6272 6275 6278 6281 6284 6287 6290 6293 6296 6299 6302 + 6305 6308 6311 6314 6317 6320 6323 6326 6329 6332 6335 6338 6341 + 6344 6347 6350 6353 6356 6359 6362 6365 6368 6371 6374 6377 6380 + 6383 6386 6389 6392 6395 6398 6401 6404 6407 6410 6413 6416 6419 + 6422 6425 6428 6431 6434 6437 6440 6443 6446 6449 6452 6455 6458 + 6461 6464 6467 6470 6473 6476 6479 6482 6485 6488 6491 6494 6497 + 6500 6503 6506 6509 6512 6515 6518 6521 6524 6527 6530 6533 6536 + 6539 6542 6545 6548 6551 6554 6557 6560 6563 6566 6569 6572 6575 + 6578 6581 6584 6587 6590 6593 6596 6599 6602 6605 6608 6611 6614 + 6617 6620 6623 6626 6629 6632 6635 6638 6641 6644 6647 6650 6653 + 6656 6659 6662 6665 6668 6671 6674 6677 6680 6683 6686 6689 6692 + 6695 6698 6701 6704 6707 6710 6713 6716 6719 6722 6725 6728 6731 + 6734 6737 6740 6743 6746 6749 6752 6755 6758 6761 6764 6767 6770 + 6773 6776 6779 6782 6785 6788 6791 6794 6797 6800 6803 6806 6809 + 6812 6815 6818 6821 6824 6827 6830 6833 6836 6839 6842 6845 6848 + 6851 6854 6857 6860 6863 6866 6869 6872 6875 6878 6881 6884 6887 + 6890 6893 6896 6899 6902 6905 6908 6911 6914 6917 6920 6923 6926 + 6929 6932 6935 6938 6941 6944 6947 6950 6953 6956 6959 6962 6965 + 6968 6971 6974 6977 6980 6983 6986 6989 6992 6995 6998 7001 7004 + 7007 7010 7013 7016 7019 7022 7025 7028 7031 7034 7037 7040 7043 + 7046 7049 7052 7055 7058 7061 7064 7067 7070 7073 7076 7079 7082 + 7085 7088 7091 7094 7097 7100 7103 7106 7109 7112 7115 7118 7121 + 7124 7127 7130 7133 7136 7139 7142 7145 7148 7151 7154 7157 7160 + 7163 7166 7169 7172 7175 7178 7181 7184 7187 7190 7193 7196 7199 + 7202 7205 7208 7211 7214 7217 7220 7223 7226 7229 7232 7235 7238 + 7241 7244 7247 7250 7253 7256 7259 7262 7265 7268 7271 7274 7277 + 7280 7283 7286 7289 7292 7295 7298 7301 7304 7307 7310 7313 7316 + 7319 7322 7325 7328 7331 7334 7337 7340 7343 7346 7349 7352 7355 + 7358 7361 7364 7367 7370 7373 7376 7379 7382 7385 7388 7391 7394 + 7397 7400 7403 7406 7409 7412 7415 7418 7421 7424 7427 7430 7433 + 7436 7439 7442 7445 7448 7451 7454 7457 7460 7463 7466 7469 7472 + 7475 7478 7481 7484 7487 7490 7493 7496 7499 7502 7505 7508 7511 + 7514 7517 7520 7523 7526 7529 7532 7535 7538 7541 7544 7547 7550 + 7553 7556 7559 7562 7565 7568 7571 7574 7577 7580 7583 7586 7589 + 7592 7595 7598 7601 + 163 = No. of atom types: +2C 3C Br C C0 C4 C5 C8 +CA CB CC CD CI CK CM CN +CO CP CQ CR CS CT CV CW +CX CY CZ Cl Cstar EP F H +H1 H2 H3 H4 H5 HA HC HO +HP HS HW HZ I MG N N2 +N3 NA NB NC NT NY Nstar O +O2 OH OS OW P S SH Zn +OP OQ OR OT OV OX OZ CG +SOD CHL MAG ZIN cA cB cC cD +hA hB hE hL hN hO hX nA +nN oC oH oO oP oS oT pA +c1 c2 c3 c4 c5 c6 c7 c8 +c9 c10 cl11 o12 n13 n14 c15 c16 +n17 c18 o19 c20 cl21 h22 h23 h24 +h25 h26 h27 h28 h29 h30 h31 h32 +Xc1 Xc2 Xc3 Xc4 Xc5 Xc6 Xc7 Xc8 +Xc9 Xc10 Xcl11 Xo12 Xn13 Xn14 Xc15 Xc16 +Xn17 Xc18 Xo19 Xc20 Xcl21 Xc22 Xh23 Xh24 +Xh25 Xh26 Xh27 Xh28 Xh29 Xh30 Xh31 Xh32 +Xh33 Xh34 Xh35 + 163 = No. of SYBYL atom types: + + + + + + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 25.000 23.320 = Exclusion, solvent radii + -4.680 25.191 -30.597 = Solute center + -4.680 25.191 -30.597 = Solvent center + 1589 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFTTTTTTTTTTTTTTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF 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+FFFFFFFFFFFFFTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT +TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT +TTTTTTTTTTTTFFFFFFFFFFFFFFFFFTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT +TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT +TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTFFF +FFFFFFFFFFFFFFFFFTTTTTTTTTTTTTTTTTTTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFTTTTTTTTTTTTTTTTTTTTTTTT +TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT +TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFF diff --git a/test/qgpu/amber_vdw_arithmetic/ejm_31.lib b/test/qgpu/amber_vdw_arithmetic/ejm_31.lib new file mode 100644 index 00000000..9894d088 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/ejm_31.lib @@ -0,0 +1,90 @@ +{LIG} ! atoms no 32 total charge 0.000 + +[info] + SYBYLtype RESIDUE + +[atoms] + 1 C1 c1 -0.136 + 2 C2 c2 0.053 + 3 C3 c3 -0.13 + 4 C4 c4 0.128 + 5 C5 c5 0.691 + 6 C6 c6 -0.268 + 7 C7 c7 0.448 + 8 C8 c8 0.053 + 9 C9 c9 -0.094 + 10 C10 c10 -0.13 + 11 Cl11 cl11 -0.06 + 12 O12 o12 -0.548 + 13 N13 n13 -0.48 + 14 N14 n14 -0.71 + 15 C15 c15 0.561 + 16 C16 c16 -0.341 + 17 N17 n17 -0.559 + 18 C18 c18 0.689 + 19 O19 o19 -0.553 + 20 C20 c20 -0.181 + 21 Cl21 cl21 -0.06 + 22 H22 h22 0.155 + 23 H23 h23 0.169 + 24 H24 h24 0.021 + 25 H25 h25 0.145 + 26 H26 h26 0.155 + 27 H27 h27 0.324 + 28 H28 h28 0.138 + 29 H29 h29 0.313 + 30 H30 h30 0.07 + 31 H31 h31 0.07 + 32 H32 h32 0.07 + +[bonds] +C1 C2 +C1 C5 +C1 C8 +C2 C3 +C2 Cl11 +C3 C9 +C3 H22 +C4 C6 +C4 N13 +C4 C16 +C5 O12 +C5 N13 +C6 C7 +C6 H23 +C7 N14 +C7 H24 +C8 C10 +C8 Cl21 +C9 C10 +C9 H25 +C10 H26 +N13 H27 +N14 C15 +C15 C16 +C15 N17 +C16 H28 +N17 C18 +N17 H29 +C18 O19 +C18 C20 +C20 H30 +C20 H31 +C20 H32 + +[impropers] +C1 C2 C3 Cl11 +C1 C5 O12 N13 +C1 C8 C10 Cl21 +C2 C1 C5 C8 +C2 C3 C9 H22 +C3 C9 C10 H25 +C4 C6 C7 H23 +C4 N13 C5 H27 +C4 C16 C15 H28 +C6 C4 N13 C16 +C6 C7 N14 H24 +C8 C10 C9 H26 +N14 C15 C16 N17 +C15 N17 C18 H29 +N17 C18 O19 C20 diff --git a/test/qgpu/amber_vdw_arithmetic/ejm_42_renumber.lib b/test/qgpu/amber_vdw_arithmetic/ejm_42_renumber.lib new file mode 100644 index 00000000..83ddd500 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/ejm_42_renumber.lib @@ -0,0 +1,96 @@ +{LID} ! atoms no 35 total charge 0.000 + +[info] + SYBYLtype RESIDUE + +[atoms] + 1 C1 Xc1 -0.135 + 2 C2 Xc2 0.053 + 3 C3 Xc3 -0.129 + 4 C4 Xc4 0.12 + 5 C5 Xc5 0.692 + 6 C6 Xc6 -0.268 + 7 C7 Xc7 0.446 + 8 C8 Xc8 0.053 + 9 C9 Xc9 -0.094 + 10 C10 Xc10 -0.129 + 11 Cl11 Xcl11 -0.06 + 12 O12 Xo12 -0.548 + 13 N13 Xn13 -0.48 + 14 N14 Xn14 -0.74 + 15 C15 Xc15 0.535 + 16 C16 Xc16 -0.301 + 17 N17 Xn17 -0.559 + 18 C18 Xc18 0.671 + 19 O19 Xo19 -0.562 + 20 C20 Xc20 -0.153 + 21 Cl21 Xcl21 -0.06 + 22 C22 Xc22 -0.093 + 23 H23 Xh23 0.156 + 24 H24 Xh24 0.169 + 25 H25 Xh25 0.022 + 26 H26 Xh26 0.145 + 27 H27 Xh27 0.156 + 28 H28 Xh28 0.324 + 29 H29 Xh29 0.145 + 30 H30 Xh30 0.33 + 31 H31 Xh31 0.071 + 32 H32 Xh32 0.071 + 33 H33 Xh33 0.05 + 34 H34 Xh34 0.05 + 35 H35 Xh35 0.05 + +[bonds] +C1 C2 +C1 C5 +C1 C8 +C2 C3 +C2 Cl11 +C3 C9 +C3 H23 +C4 C6 +C4 N13 +C4 C16 +C5 O12 +C5 N13 +C6 C7 +C6 H24 +C7 N14 +C7 H25 +C8 C10 +C8 Cl21 +C9 C10 +C9 H26 +C10 H27 +N13 H28 +N14 C15 +C15 C16 +C15 N17 +C16 H29 +N17 C18 +N17 H30 +C18 O19 +C18 C20 +C20 C22 +C20 H31 +C20 H32 +C22 H33 +C22 H34 +C22 H35 + +[impropers] +C1 C2 C3 Cl11 +C1 C5 O12 N13 +C1 C8 C10 Cl21 +C2 C1 C5 C8 +C2 C3 C9 H23 +C3 C9 C10 H26 +C4 C6 C7 H24 +C4 N13 C5 H28 +C4 C16 C15 H29 +C6 C4 N13 C16 +C6 C7 N14 H25 +C8 C10 C9 H27 +N14 C15 C16 N17 +C15 N17 C18 H30 +N17 C18 O19 C20 diff --git a/test/qgpu/amber_vdw_arithmetic/eq1.inp b/test/qgpu/amber_vdw_arithmetic/eq1.inp new file mode 100644 index 00000000..8ba9da35 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/eq1.inp @@ -0,0 +1,71 @@ +[MD] +steps 10000 +stepsize 0.1 +temperature 1 +bath_coupling 0.2 +random_seed 12345 +initial_temperature 1 +shake_solvent on +shake_hydrogens off +shake_solute off +lrf on +separate_scaling on + +[cut-offs] +solute_solvent 10 +solute_solute 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_force 10.0 +shell_radius 25 + +[solvent] +radial_force 60.0 +polarisation on +polarisation_force 20.0 + +[intervals] +output 5 +trajectory 100 +non_bond 25 + +[files] +topology dualtop.top +trajectory eq1.dcd +final eq1.re +fep FEP1.fep + +[trajectory_atoms] +not excluded + +[lambdas] +0.500 0.500 + +[sequence_restraints] +4687 4753 10.0 0 0 + +[distance_restraints] +4687 4719 0.0 0.1 1.5 0 +4688 4720 0.0 0.1 1.5 0 +4689 4721 0.0 0.1 1.5 0 +4690 4722 0.0 0.1 1.5 0 +4691 4723 0.0 0.1 1.5 0 +4692 4724 0.0 0.1 1.5 0 +4693 4725 0.0 0.1 1.5 0 +4694 4726 0.0 0.1 1.5 0 +4695 4727 0.0 0.1 1.5 0 +4696 4728 0.0 0.1 1.5 0 +4697 4729 0.0 0.1 1.5 0 +4698 4730 0.0 0.1 1.5 0 +4699 4731 0.0 0.1 1.5 0 +4700 4732 0.0 0.1 1.5 0 +4701 4733 0.0 0.1 1.5 0 +4702 4734 0.0 0.1 1.5 0 +4703 4735 0.0 0.1 1.5 0 +4704 4736 0.0 0.1 1.5 0 +4705 4737 0.0 0.1 1.5 0 +4706 4738 0.0 0.1 1.5 0 +4707 4739 0.0 0.1 1.5 0 diff --git a/test/qgpu/amber_vdw_arithmetic/run_cuda.sh b/test/qgpu/amber_vdw_arithmetic/run_cuda.sh new file mode 100755 index 00000000..721497f9 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/run_cuda.sh @@ -0,0 +1,57 @@ +#!/bin/bash +# +# Run CUDA implementation (qgpu) for vdW arithmetic rule validation +# +# This script uses the Python preprocessing pipeline (src/bin/qdyn.py) to: +# 1. Convert .top/.inp/.fep files to CSV format +# 2. Run the CUDA binary (qdyn_main) with the CSV files +# +# Usage: ./run_cuda.sh + +set -e + +SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" +Q_ROOT="$(cd "$SCRIPT_DIR/../../.." && pwd)" + +QDYN_PY="$Q_ROOT/src/bin/qdyn.py" +QDYN_MAIN="$Q_ROOT/src/bin/qdyn_main" +WORKDIR="cuda_workdir" + +if [ ! -f "$QDYN_PY" ]; then + echo "Error: Cannot find $QDYN_PY" + exit 1 +fi + +if [ ! -x "$QDYN_MAIN" ]; then + echo "Error: Cannot execute $QDYN_MAIN" + echo "Make sure the CUDA binary has been built and has execute permission." + exit 1 +fi + +cd "$SCRIPT_DIR" + +echo "Running QGPU preprocessing and CUDA binary..." +echo "Topology: dualtop.top" +echo "MD input: eq1.inp" +echo "FEP file: FEP1.fep" +echo "Workdir: ./$WORKDIR" +echo "" + +python3 "$QDYN_PY" \ + --top dualtop.top \ + --md eq1.inp \ + --fep FEP1.fep \ + --workdir "$WORKDIR" \ + --core q7-gpu \ + --verbose 2>&1 | tee eq1_cuda.log + +if grep -q 'terminated normally' eq1_cuda.log; then + echo "" + echo "CUDA run completed successfully." + echo "Output saved to: eq1_cuda.log" +else + echo "" + echo "Error: CUDA run did not terminate normally." + echo "Check eq1_cuda.log for details." + exit 1 +fi diff --git a/test/qgpu/amber_vdw_arithmetic/run_fortran.sh b/test/qgpu/amber_vdw_arithmetic/run_fortran.sh new file mode 100755 index 00000000..ea630ec5 --- /dev/null +++ b/test/qgpu/amber_vdw_arithmetic/run_fortran.sh @@ -0,0 +1,39 @@ +#!/bin/bash +# +# Run Fortran reference (qdyn6) for vdW arithmetic rule validation +# +# Usage: ./run_fortran.sh /path/to/qdyn6 + +set -e + +SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" + +if [ -z "$1" ]; then + echo "Usage: $0 /path/to/qdyn6" + echo "" + echo "This script runs the Fortran (qdyn6) implementation to generate" + echo "reference energies for validating the CUDA implementation." + exit 1 +fi + +QDYN6="$1" + +if [ ! -x "$QDYN6" ]; then + echo "Error: Cannot execute $QDYN6" + echo "Make sure the path is correct and the binary has execute permission." + exit 1 +fi + +cd "$SCRIPT_DIR" + +echo "Running Fortran (qdyn6) on eq1.inp..." +"$QDYN6" eq1.inp > eq1_fortran.log + +if grep -q 'terminated normally' eq1_fortran.log; then + echo "Fortran run completed successfully." + echo "Output saved to: eq1_fortran.log" +else + echo "Error: Fortran run did not terminate normally." + echo "Check eq1_fortran.log for details." + exit 1 +fi From ae707ef81a20c8e58694cbd5fb9479c851466536 Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 14:15:57 +0100 Subject: [PATCH 04/14] update readme with the test instructions --- test/qgpu/amber_vdw_arithmetic/README.md | 55 +++++++++++++++++++++--- 1 file changed, 50 insertions(+), 5 deletions(-) diff --git a/test/qgpu/amber_vdw_arithmetic/README.md b/test/qgpu/amber_vdw_arithmetic/README.md index 15b2a401..56e368c9 100644 --- a/test/qgpu/amber_vdw_arithmetic/README.md +++ b/test/qgpu/amber_vdw_arithmetic/README.md @@ -26,26 +26,49 @@ The topology file (`dualtop.top`) contains `FF_TYPE 2`, indicating arithmetic vd | `AMBER14sb_ejm_31_ejm_42_merged.prm` | Merged parameter file | | `ejm_31.lib` | Ligand 1 library | | `ejm_42_renumber.lib` | Ligand 2 library (renumbered) | -| `run_fortran.sh` | Run qdyn6 (Fortran) | -| `run_cuda.sh` | Run qgpu (CUDA) | +| `run_fortran.sh` | Run qdyn (Fortran) | +| `run_cuda.sh` | Run qgpu (CUDA) via Python preprocessing | | `compare_energies.sh` | Compare outputs | | `compare_energies.py` | Python energy comparison script | +## Requirements + +- **Fortran (qdyn)**: macOS or Linux, compiled from `src/q6/` +- **CUDA (qgpu)**: Linux with NVIDIA GPU and CUDA toolkit + - The CUDA binary (`src/bin/qdyn_main`) is Linux ELF format + - On macOS, only preprocessing validation is possible + ## Running the Test +### On Linux (full test) + ```bash cd test/qgpu/amber_vdw_arithmetic # 1. Run Fortran reference -./run_fortran.sh ../../../bin/qdyn6 +./run_fortran.sh ../../../src/q6/bin/q6/qdyn -# 2. Run CUDA implementation -./run_cuda.sh ../../../bin/qgpu +# 2. Run CUDA implementation (requires NVIDIA GPU) +./run_cuda.sh # 3. Compare and validate ./compare_energies.sh ``` +### On macOS (preprocessing validation only) + +```bash +cd test/qgpu/amber_vdw_arithmetic + +# 1. Run Fortran reference (works on macOS) +./run_fortran.sh ../../../src/q6/bin/q6/qdyn + +# 2. Validate preprocessing generates correct CSV files +./run_cuda.sh --preprocess-only + +# This verifies that vdw_rule=2 is correctly written to topo.csv +``` + ## Validation Criteria Step 0 energies must match within **0.01 kcal/mol**: @@ -57,6 +80,19 @@ Step 0 energies must match within **0.01 kcal/mol**: ## Expected Output +### Preprocessing validation (macOS) + +``` +QGPU Arithmetic vdW Validation Test +==================================== +... +Preprocessing completed successfully. +CSV files generated in: cuda_workdir/dualtop/ +PASS: vdw_rule = 2 (arithmetic) correctly set in topo.csv +``` + +### Energy comparison (Linux) + ``` Comparing step 0 energies (tolerance: 0.01 kcal/mol) ================================================================================ @@ -78,3 +114,12 @@ If the test fails: 4. Check that the CUDA kernel is using the arithmetic combination formula: - σ_ij = (σ_i + σ_j) / 2 - ε_ij = sqrt(ε_i * ε_j) + +## Implementation Details + +The vdW combination rule is controlled by: + +- **Fortran**: `FF_TYPE 2` in topology header → `ivdw_rule = 2` +- **CUDA**: Python preprocessing writes `2` to line 9 of `topo.csv` + +The arithmetic rule is parsed from topology sections labeled `R* normal:` and `epsilon normal:` (as opposed to `sqrt (Aii) normal:` and `sqrt (Bii) normal:` for geometric). From 919ae9814cdb714756b7cabb3847857e94b08247 Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 14:16:22 +0100 Subject: [PATCH 05/14] add support for parsing the vdw rule --- src/Qgpu/topology.py | 51 +++++++++++++++++++++++++++++++++++++------- 1 file changed, 43 insertions(+), 8 deletions(-) diff --git a/src/Qgpu/topology.py b/src/Qgpu/topology.py index 874a5e35..ccfb8b8e 100644 --- a/src/Qgpu/topology.py +++ b/src/Qgpu/topology.py @@ -44,6 +44,7 @@ def __init__(self): 'topdir' : None, 'coulomb' : None, '14scaling' : None, + 'vdw_rule' : None, } class Read_Topology(object): @@ -152,6 +153,7 @@ def Q(self): continue if 'vdW combination rule' in line: + self.data['vdw_rule'] = line.split()[0] block = 13 continue @@ -163,35 +165,67 @@ def Q(self): Masses = [] continue + # Geometric vdW format (vdw_rule=1): sqrt(Aii), sqrt(Bii) if 'sqrt (Aii) normal' in line: Aii_normal = [] block = 16 continue - + if 'sqrt (Bii) normal' in line: Bii_normal = [] block = 17 continue - + if 'sqrt (Aii) polar' in line: Aii_polar = [] block = 18 continue - + if 'sqrt (Bii) polar' in line: Bii_polar = [] block = 19 continue - + if 'sqrt (Aii) 1-4' in line: Aii_14 = [] block = 20 continue - + if 'sqrt (Bii) 1-4' in line: Bii_14 = [] block = 21 continue + + # Arithmetic vdW format (vdw_rule=2): R*, epsilon + if 'R* normal:' in line: + Aii_normal = [] + block = 16 + continue + + if 'epsilon normal:' in line: + Bii_normal = [] + block = 17 + continue + + if 'R* polar:' in line: + Aii_polar = [] + block = 18 + continue + + if 'epsilon polar:' in line: + Bii_polar = [] + block = 19 + continue + + if 'R* 1-4:' in line: + Aii_14 = [] + block = 20 + continue + + if 'epsilon 1-4:' in line: + Bii_14 = [] + block = 21 + continue if 'No. of type-2 vdW interactions' in line: block = 22 @@ -711,20 +745,21 @@ def CSV(self,wd): #Topo.csv with open(self.wd + '/topo.csv','w') as outfile: - outfile.write('7\n') + outfile.write('8\n') outfile.write(self.data['solvtype'] + '\n') outfile.write(self.data['exclusion'] + '\n') outfile.write(self.data['radii'] + '\n') outfile.write('{};{};{}\n'.format(self.data['solucenter'][0], self.data['solucenter'][1], self.data['solucenter'][2],)) - + outfile.write('{};{};{}\n'.format(self.data['solvcenter'][0], self.data['solvcenter'][1], self.data['solvcenter'][2],)) - + outfile.write(self.data['14scaling'] + '\n') outfile.write(self.data['coulomb'] + '\n') + outfile.write(self.data['vdw_rule'] + '\n') # Charge groups with open(self.wd + '/charge_groups.csv','w') as outfile: From fb0bd2217b99d1c2e8b1bb4125f4da3f2714a537 Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 14:16:59 +0100 Subject: [PATCH 06/14] update .sh file for running the cuda test --- test/qgpu/amber_vdw_arithmetic/run_cuda.sh | 92 ++++++++++++++++++++-- 1 file changed, 85 insertions(+), 7 deletions(-) diff --git a/test/qgpu/amber_vdw_arithmetic/run_cuda.sh b/test/qgpu/amber_vdw_arithmetic/run_cuda.sh index 721497f9..12cc6edd 100755 --- a/test/qgpu/amber_vdw_arithmetic/run_cuda.sh +++ b/test/qgpu/amber_vdw_arithmetic/run_cuda.sh @@ -6,7 +6,10 @@ # 1. Convert .top/.inp/.fep files to CSV format # 2. Run the CUDA binary (qdyn_main) with the CSV files # -# Usage: ./run_cuda.sh +# NOTE: The CUDA binary requires Linux with NVIDIA GPU. On macOS, use +# --preprocess-only to validate the CSV generation. +# +# Usage: ./run_cuda.sh [--preprocess-only] set -e @@ -17,26 +20,70 @@ QDYN_PY="$Q_ROOT/src/bin/qdyn.py" QDYN_MAIN="$Q_ROOT/src/bin/qdyn_main" WORKDIR="cuda_workdir" +PREPROCESS_ONLY=false +if [ "$1" = "--preprocess-only" ]; then + PREPROCESS_ONLY=true +fi + if [ ! -f "$QDYN_PY" ]; then echo "Error: Cannot find $QDYN_PY" exit 1 fi -if [ ! -x "$QDYN_MAIN" ]; then - echo "Error: Cannot execute $QDYN_MAIN" - echo "Make sure the CUDA binary has been built and has execute permission." - exit 1 -fi +# Check binary architecture +check_binary_compat() { + if [ ! -f "$QDYN_MAIN" ]; then + echo "Warning: CUDA binary not found at $QDYN_MAIN" + return 1 + fi + + local file_type=$(file "$QDYN_MAIN") + local os_type=$(uname -s) + + if [[ "$os_type" == "Darwin" ]] && [[ "$file_type" == *"ELF"* ]]; then + echo "Warning: CUDA binary is Linux ELF format, but running on macOS" + echo "The binary cannot execute on this system." + return 1 + fi + + if [ ! -x "$QDYN_MAIN" ]; then + echo "Warning: CUDA binary is not executable" + return 1 + fi + + return 0 +} cd "$SCRIPT_DIR" -echo "Running QGPU preprocessing and CUDA binary..." +echo "QGPU Arithmetic vdW Validation Test" +echo "====================================" echo "Topology: dualtop.top" echo "MD input: eq1.inp" echo "FEP file: FEP1.fep" echo "Workdir: ./$WORKDIR" echo "" +# Check if we can run the binary +CAN_RUN_BINARY=true +if ! check_binary_compat; then + CAN_RUN_BINARY=false + echo "" +fi + +if [ "$PREPROCESS_ONLY" = true ]; then + echo "Running preprocessing only (--preprocess-only flag set)..." + echo "" +elif [ "$CAN_RUN_BINARY" = false ]; then + echo "Continuing with preprocessing only..." + echo "To run the full test, use a Linux system with NVIDIA GPU." + echo "" +fi + +# Run the preprocessing pipeline +# Note: The qdyn.py script will fail when trying to execute the binary on macOS, +# but the preprocessing (CSV generation) completes before that step. +set +e # Don't exit on error - we want to check if preprocessing worked python3 "$QDYN_PY" \ --top dualtop.top \ --md eq1.inp \ @@ -44,6 +91,37 @@ python3 "$QDYN_PY" \ --workdir "$WORKDIR" \ --core q7-gpu \ --verbose 2>&1 | tee eq1_cuda.log +QDYN_EXIT=$? +set -e + +# Check if preprocessing succeeded by looking for topo.csv +if [ -f "$WORKDIR/dualtop/topo.csv" ]; then + echo "" + echo "Preprocessing completed successfully." + echo "CSV files generated in: $WORKDIR/dualtop/" + + # Verify vdw_rule is set to 2 (arithmetic) + VDW_RULE=$(sed -n '9p' "$WORKDIR/dualtop/topo.csv") + if [ "$VDW_RULE" = "2" ]; then + echo "PASS: vdw_rule = 2 (arithmetic) correctly set in topo.csv" + else + echo "FAIL: vdw_rule = $VDW_RULE (expected 2)" + exit 1 + fi +else + echo "" + echo "Error: Preprocessing failed - topo.csv not generated" + echo "Check eq1_cuda.log for details." + exit 1 +fi + +# Check if full run completed +if [ "$PREPROCESS_ONLY" = true ] || [ "$CAN_RUN_BINARY" = false ]; then + echo "" + echo "Preprocessing validation complete." + echo "To run the full CUDA simulation, execute on Linux with NVIDIA GPU." + exit 0 +fi if grep -q 'terminated normally' eq1_cuda.log; then echo "" From 29af186ed2e314322677c71572929d659c79233d Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 15:32:03 +0100 Subject: [PATCH 07/14] add validation for vdW rule format in topology parser --- src/Qgpu/topology.py | 45 ++++- test/qgpu/test_topology.py | 401 +++++++++++++++++++++++++++++++++++++ 2 files changed, 443 insertions(+), 3 deletions(-) create mode 100644 test/qgpu/test_topology.py diff --git a/src/Qgpu/topology.py b/src/Qgpu/topology.py index ccfb8b8e..793a9132 100644 --- a/src/Qgpu/topology.py +++ b/src/Qgpu/topology.py @@ -89,6 +89,18 @@ def Q(self): cnt = 0 switch = 0 + # Initialize vdW parameter lists to detect missing sections + Aii_normal = [] + Bii_normal = [] + Aii_polar = [] + Bii_polar = [] + Aii_14 = [] + Bii_14 = [] + Masses = [] + + # Track which vdW format was detected: 'geometric' or 'arithmetic' + vdw_format_detected = None + with open(self.top) as infile: for line in infile: @@ -162,11 +174,11 @@ def Q(self): if 'Masses' in line: block = 15 - Masses = [] continue - + # Geometric vdW format (vdw_rule=1): sqrt(Aii), sqrt(Bii) if 'sqrt (Aii) normal' in line: + vdw_format_detected = 'geometric' Aii_normal = [] block = 16 continue @@ -198,6 +210,7 @@ def Q(self): # Arithmetic vdW format (vdw_rule=2): R*, epsilon if 'R* normal:' in line: + vdw_format_detected = 'arithmetic' Aii_normal = [] block = 16 continue @@ -480,7 +493,33 @@ def Q(self): l = '1' self.data['excluded'].append(l) - + + # Validate vdW rule + if self.data['vdw_rule'] is None: + print("FATAL: vdW combination rule not specified in topology") + sys.exit() + + if self.data['vdw_rule'] not in ('1', '2'): + print("FATAL: Invalid vdW combination rule '{}' (must be 1 or 2)".format( + self.data['vdw_rule'])) + sys.exit() + + # Validate format matches declared rule + if vdw_format_detected is None: + print("FATAL: No vdW parameter sections found in topology") + sys.exit() + + expected_format = 'geometric' if self.data['vdw_rule'] == '1' else 'arithmetic' + if vdw_format_detected != expected_format: + print("FATAL: vdw_rule={} but found {} format section headers".format( + self.data['vdw_rule'], vdw_format_detected)) + sys.exit() + + # Validate all vdW parameter sections were populated + if not Aii_normal or not Bii_normal or not Aii_polar or not Bii_polar or not Aii_14 or not Bii_14: + print("FATAL: Missing required vdW parameter sections in topology") + sys.exit() + # header construct self.data['header'] = header diff --git a/test/qgpu/test_topology.py b/test/qgpu/test_topology.py new file mode 100644 index 00000000..7ab6d6cd --- /dev/null +++ b/test/qgpu/test_topology.py @@ -0,0 +1,401 @@ +"""Tests for the Qgpu topology parser's vdW format handling.""" +import os +import sys +import tempfile +import pytest + +# Add Qgpu directory to path for imports +QGPU_DIR = os.path.abspath(os.path.join(os.path.dirname(__file__), '../../src/Qgpu')) +sys.path.insert(0, QGPU_DIR) + +import topology + + +# Test topology file paths +GEOMETRIC_TOPOLOGY = os.path.join( + os.path.dirname(__file__), '../../test/q6/test1/nc20/lig_w.top' +) +ARITHMETIC_TOPOLOGY = os.path.join( + os.path.dirname(__file__), 'amber_vdw_arithmetic/dualtop.top' +) + + +class TestVdwRuleParsing: + """Tests for parsing vdW combination rule from topology files.""" + + def test_geometric_vdw_rule_parsed_correctly(self): + """Test that geometric format (vdw_rule=1) is parsed correctly.""" + reader = topology.Read_Topology(GEOMETRIC_TOPOLOGY) + data = reader.Q() + + assert data['vdw_rule'] == '1', f"Expected vdw_rule='1', got '{data['vdw_rule']}'" + + def test_arithmetic_vdw_rule_parsed_correctly(self): + """Test that arithmetic format (vdw_rule=2) is parsed correctly.""" + reader = topology.Read_Topology(ARITHMETIC_TOPOLOGY) + data = reader.Q() + + assert data['vdw_rule'] == '2', f"Expected vdw_rule='2', got '{data['vdw_rule']}'" + + def test_catypes_populated_for_geometric(self): + """Test that catypes dict is populated for geometric format.""" + reader = topology.Read_Topology(GEOMETRIC_TOPOLOGY) + data = reader.Q() + + assert len(data['catypes']) > 0, "catypes should not be empty" + # Each catype should have 7 values: mass, Aii_normal, Bii_normal, + # Aii_polar, Bii_polar, Aii_14, Bii_14 + first_key = list(data['catypes'].keys())[0] + assert len(data['catypes'][first_key]) == 7, "Each catype should have 7 values" + + def test_catypes_populated_for_arithmetic(self): + """Test that catypes dict is populated for arithmetic format.""" + reader = topology.Read_Topology(ARITHMETIC_TOPOLOGY) + data = reader.Q() + + assert len(data['catypes']) > 0, "catypes should not be empty" + first_key = list(data['catypes'].keys())[0] + assert len(data['catypes'][first_key]) == 7, "Each catype should have 7 values" + + +class TestVdwRuleValidation: + """Tests for validation of vdW rule requirements.""" + + def test_missing_vdw_rule_raises_error(self): + """Test that missing vdw_rule causes an error.""" + # Create a minimal topology file without vdw_rule + with tempfile.NamedTemporaryFile(mode='w', suffix='.top', delete=False) as f: + f.write("""Q topology file +TITLE test +DATE 20250123 +VERSION 6.01 +END of header + 10 10 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 10 = No. of integer atom codes + 1 1 1 1 1 1 1 1 1 1 + 0 0 = No. of bonds, no. of solute bonds + 0 = No. of bond codes + 0 0 = No. of angles, no. of solute angles + 0 = No. of angle codes + 0 0 = No. of torsions, no. of solute torsions + 0 = No. of torsion codes + 0 0 = No. of impropers, no. of solute impropers + 0 = No. of improper codes + 10 = No. of atomic charges + 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 1 1 = No. of charge groups (total, solute) + 1 1 + 1 2 3 4 5 6 7 8 9 10 +Electrostatic 1-4 scaling factor and Coulomb constant + 0.5 332.0 +Masses: + 12.0 +sqrt (Aii) normal: + 1000.0 +sqrt (Bii) normal: + 10.0 +sqrt (Aii) polar: + 1000.0 +sqrt (Bii) polar: + 10.0 +sqrt (Aii) 1-4: + 1000.0 +sqrt (Bii) 1-4: + 10.0 + 0 = No. of type-2 vdW interactions + 0 = No. of 1-4 neighbours + 0 = No. of long 1-4 nbrs + 0 = No. of exclusions + 0 = No. of long exclusions + 1 1 = No. of residues (total, solute) + 1 +UNK +Sequence: + 1 + 1 = No. of separate molecules + 1 = No. of atom types +C + 0 = No. of SYBYL atom types + 0 = solvent type (0=SPC,1=3-atom,2=general) + 10.0 10.0 = Exclusion and solvent radii + 0.0 0.0 0.0 = Solute center + 0.0 0.0 0.0 = Solvent center + 0 = No. of excluded atoms +""") + temp_path = f.name + + try: + reader = topology.Read_Topology(temp_path) + with pytest.raises(SystemExit): + reader.Q() + finally: + os.unlink(temp_path) + + def test_invalid_vdw_rule_value_raises_error(self): + """Test that invalid vdw_rule value (not 1 or 2) causes an error.""" + # Create a topology with invalid vdw_rule + with tempfile.NamedTemporaryFile(mode='w', suffix='.top', delete=False) as f: + f.write("""Q topology file +TITLE test +DATE 20250123 +VERSION 6.01 +END of header + 10 10 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 10 = No. of integer atom codes + 1 1 1 1 1 1 1 1 1 1 + 0 0 = No. of bonds, no. of solute bonds + 0 = No. of bond codes + 0 0 = No. of angles, no. of solute angles + 0 = No. of angle codes + 0 0 = No. of torsions, no. of solute torsions + 0 = No. of torsion codes + 0 0 = No. of impropers, no. of solute impropers + 0 = No. of improper codes + 10 = No. of atomic charges + 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 1 1 = No. of charge groups (total, solute) + 1 1 + 1 2 3 4 5 6 7 8 9 10 + 3 = vdW combination rule (1 = Geom. / 2 = Arit.) +Electrostatic 1-4 scaling factor and Coulomb constant + 0.5 332.0 +Masses: + 12.0 +sqrt (Aii) normal: + 1000.0 +sqrt (Bii) normal: + 10.0 +sqrt (Aii) polar: + 1000.0 +sqrt (Bii) polar: + 10.0 +sqrt (Aii) 1-4: + 1000.0 +sqrt (Bii) 1-4: + 10.0 + 0 = No. of type-2 vdW interactions + 0 = No. of 1-4 neighbours + 0 = No. of long 1-4 nbrs + 0 = No. of exclusions + 0 = No. of long exclusions + 1 1 = No. of residues (total, solute) + 1 +UNK +Sequence: + 1 + 1 = No. of separate molecules + 1 = No. of atom types +C + 0 = No. of SYBYL atom types + 0 = solvent type (0=SPC,1=3-atom,2=general) + 10.0 10.0 = Exclusion and solvent radii + 0.0 0.0 0.0 = Solute center + 0.0 0.0 0.0 = Solvent center + 0 = No. of excluded atoms +""") + temp_path = f.name + + try: + reader = topology.Read_Topology(temp_path) + with pytest.raises(SystemExit): + reader.Q() + finally: + os.unlink(temp_path) + + def test_vdw_rule_format_mismatch_geometric_with_arithmetic_sections(self): + """Test that vdw_rule=1 with R*/epsilon sections causes an error.""" + with tempfile.NamedTemporaryFile(mode='w', suffix='.top', delete=False) as f: + f.write("""Q topology file +TITLE test +DATE 20250123 +VERSION 6.01 +END of header + 10 10 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 10 = No. of integer atom codes + 1 1 1 1 1 1 1 1 1 1 + 0 0 = No. of bonds, no. of solute bonds + 0 = No. of bond codes + 0 0 = No. of angles, no. of solute angles + 0 = No. of angle codes + 0 0 = No. of torsions, no. of solute torsions + 0 = No. of torsion codes + 0 0 = No. of impropers, no. of solute impropers + 0 = No. of improper codes + 10 = No. of atomic charges + 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 1 1 = No. of charge groups (total, solute) + 1 1 + 1 2 3 4 5 6 7 8 9 10 + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) +Electrostatic 1-4 scaling factor and Coulomb constant + 0.5 332.0 +Masses: + 12.0 +R* normal: + 1.9 +epsilon normal: + 0.1 +R* polar: + 1.9 +epsilon polar: + 0.1 +R* 1-4: + 1.9 +epsilon 1-4: + 0.1 + 0 = No. of type-2 vdW interactions + 0 = No. of 1-4 neighbours + 0 = No. of long 1-4 nbrs + 0 = No. of exclusions + 0 = No. of long exclusions + 1 1 = No. of residues (total, solute) + 1 +UNK +Sequence: + 1 + 1 = No. of separate molecules + 1 = No. of atom types +C + 0 = No. of SYBYL atom types + 0 = solvent type (0=SPC,1=3-atom,2=general) + 10.0 10.0 = Exclusion and solvent radii + 0.0 0.0 0.0 = Solute center + 0.0 0.0 0.0 = Solvent center + 0 = No. of excluded atoms +""") + temp_path = f.name + + try: + reader = topology.Read_Topology(temp_path) + with pytest.raises(SystemExit): + reader.Q() + finally: + os.unlink(temp_path) + + def test_vdw_rule_format_mismatch_arithmetic_with_geometric_sections(self): + """Test that vdw_rule=2 with sqrt(Aii)/sqrt(Bii) sections causes an error.""" + with tempfile.NamedTemporaryFile(mode='w', suffix='.top', delete=False) as f: + f.write("""Q topology file +TITLE test +DATE 20250123 +VERSION 6.01 +END of header + 10 10 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + 10 = No. of integer atom codes + 1 1 1 1 1 1 1 1 1 1 + 0 0 = No. of bonds, no. of solute bonds + 0 = No. of bond codes + 0 0 = No. of angles, no. of solute angles + 0 = No. of angle codes + 0 0 = No. of torsions, no. of solute torsions + 0 = No. of torsion codes + 0 0 = No. of impropers, no. of solute impropers + 0 = No. of improper codes + 10 = No. of atomic charges + 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 1 1 = No. of charge groups (total, solute) + 1 1 + 1 2 3 4 5 6 7 8 9 10 + 2 = vdW combination rule (1 = Geom. / 2 = Arit.) +Electrostatic 1-4 scaling factor and Coulomb constant + 0.5 332.0 +Masses: + 12.0 +sqrt (Aii) normal: + 1000.0 +sqrt (Bii) normal: + 10.0 +sqrt (Aii) polar: + 1000.0 +sqrt (Bii) polar: + 10.0 +sqrt (Aii) 1-4: + 1000.0 +sqrt (Bii) 1-4: + 10.0 + 0 = No. of type-2 vdW interactions + 0 = No. of 1-4 neighbours + 0 = No. of long 1-4 nbrs + 0 = No. of exclusions + 0 = No. of long exclusions + 1 1 = No. of residues (total, solute) + 1 +UNK +Sequence: + 1 + 1 = No. of separate molecules + 1 = No. of atom types +C + 0 = No. of SYBYL atom types + 0 = solvent type (0=SPC,1=3-atom,2=general) + 10.0 10.0 = Exclusion and solvent radii + 0.0 0.0 0.0 = Solute center + 0.0 0.0 0.0 = Solvent center + 0 = No. of excluded atoms +""") + temp_path = f.name + + try: + reader = topology.Read_Topology(temp_path) + with pytest.raises(SystemExit): + reader.Q() + finally: + os.unlink(temp_path) + + +class TestVdwCsvOutput: + """Tests for vdW rule being correctly written to CSV output.""" + + def test_vdw_rule_written_to_topo_csv_geometric(self): + """Test that vdw_rule is correctly written to topo.csv line 9 for geometric.""" + reader = topology.Read_Topology(GEOMETRIC_TOPOLOGY) + data = reader.Q() + + with tempfile.TemporaryDirectory() as tmpdir: + writer = topology.Write_Topology(data) + writer.CSV(tmpdir + '/') + + with open(os.path.join(tmpdir, 'topo.csv'), 'r') as f: + lines = f.readlines() + + # Line 9 (0-indexed line 8) should be vdw_rule + assert lines[8].strip() == '1', f"Expected '1', got '{lines[8].strip()}'" + + def test_vdw_rule_written_to_topo_csv_arithmetic(self): + """Test that vdw_rule is correctly written to topo.csv line 9 for arithmetic.""" + reader = topology.Read_Topology(ARITHMETIC_TOPOLOGY) + data = reader.Q() + + with tempfile.TemporaryDirectory() as tmpdir: + writer = topology.Write_Topology(data) + writer.CSV(tmpdir + '/') + + with open(os.path.join(tmpdir, 'topo.csv'), 'r') as f: + lines = f.readlines() + + # Line 9 (0-indexed line 8) should be vdw_rule + assert lines[8].strip() == '2', f"Expected '2', got '{lines[8].strip()}'" + + +if __name__ == '__main__': + pytest.main([__file__, '-v']) From 5853414ddb89dcf373bda6ccac16ce7f736d88c3 Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 15:34:48 +0100 Subject: [PATCH 08/14] correct path - Shen pointed out --- test/qgpu/amber_vdw_arithmetic/run_cuda.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/qgpu/amber_vdw_arithmetic/run_cuda.sh b/test/qgpu/amber_vdw_arithmetic/run_cuda.sh index 12cc6edd..7ac5e705 100755 --- a/test/qgpu/amber_vdw_arithmetic/run_cuda.sh +++ b/test/qgpu/amber_vdw_arithmetic/run_cuda.sh @@ -17,7 +17,7 @@ SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" Q_ROOT="$(cd "$SCRIPT_DIR/../../.." && pwd)" QDYN_PY="$Q_ROOT/src/bin/qdyn.py" -QDYN_MAIN="$Q_ROOT/src/bin/qdyn_main" +QDYN_MAIN="$Q_ROOT/bin/qdyn_main" WORKDIR="cuda_workdir" PREPROCESS_ONLY=false From d959cdbd099cd360e2f1d6f9fc31c42b623f28ee Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Fri, 23 Jan 2026 16:42:08 +0100 Subject: [PATCH 09/14] add readme description --- test/qgpu/amber_vdw_arithmetic/README.md | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/test/qgpu/amber_vdw_arithmetic/README.md b/test/qgpu/amber_vdw_arithmetic/README.md index 56e368c9..93bf9483 100644 --- a/test/qgpu/amber_vdw_arithmetic/README.md +++ b/test/qgpu/amber_vdw_arithmetic/README.md @@ -119,7 +119,11 @@ If the test fails: The vdW combination rule is controlled by: -- **Fortran**: `FF_TYPE 2` in topology header → `ivdw_rule = 2` -- **CUDA**: Python preprocessing writes `2` to line 9 of `topo.csv` + +**Fortran**: Right after section defining the number of atom types (`= No. of atom types`). For example: +- Geometric: `1 = vdW combination rule (1 = Geom. / 2 = Arit.)` (see [example](../../q6/test1/nc12/lig_w.top)) +- Arithmetic: `2 = vdW combination rule (1 = Geom. / 2 = Arit.)` (see [example](./dualtop.top)) + +**CUDA**: Python preprocessing writes either `1` or `2` to line 9 of `topo.csv` (generated with [topology.py](../../../src/Qgpu/topology.py)) The arithmetic rule is parsed from topology sections labeled `R* normal:` and `epsilon normal:` (as opposed to `sqrt (Aii) normal:` and `sqrt (Bii) normal:` for geometric). From 638d6ba820bef98b260b05696d6995ed01a7b7b8 Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Wed, 28 Jan 2026 11:19:06 +0100 Subject: [PATCH 10/14] sort imports, change some comments --- src/Qgpu/topology.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/Qgpu/topology.py b/src/Qgpu/topology.py index 793a9132..4f0d38a1 100644 --- a/src/Qgpu/topology.py +++ b/src/Qgpu/topology.py @@ -7,6 +7,7 @@ # Q-GPU libraries import IO + class Topology(): def __init__(self): self.data = {'header' : {}, @@ -494,7 +495,7 @@ def Q(self): self.data['excluded'].append(l) - # Validate vdW rule + # exit when vdW rule was not specified if self.data['vdw_rule'] is None: print("FATAL: vdW combination rule not specified in topology") sys.exit() @@ -504,7 +505,7 @@ def Q(self): self.data['vdw_rule'])) sys.exit() - # Validate format matches declared rule + # validate format matches declared rule if vdw_format_detected is None: print("FATAL: No vdW parameter sections found in topology") sys.exit() @@ -515,7 +516,7 @@ def Q(self): self.data['vdw_rule'], vdw_format_detected)) sys.exit() - # Validate all vdW parameter sections were populated + # validate all vdW parameter sections were populated if not Aii_normal or not Bii_normal or not Aii_polar or not Bii_polar or not Aii_14 or not Bii_14: print("FATAL: Missing required vdW parameter sections in topology") sys.exit() From 13c58b340194626d2fac18259cc0632772befe56 Mon Sep 17 00:00:00 2001 From: David-Araripe Date: Wed, 28 Jan 2026 16:27:59 +0100 Subject: [PATCH 11/14] remove this stuff: we're sticking to test/runTEST.py for now --- .../AMBER14sb_ejm_31_ejm_42_merged.prm | 2473 -- test/qgpu/amber_vdw_arithmetic/FEP1.fep | 353 - test/qgpu/amber_vdw_arithmetic/README.md | 129 - .../amber_vdw_arithmetic/compare_energies.py | 177 - .../amber_vdw_arithmetic/compare_energies.sh | 31 - test/qgpu/amber_vdw_arithmetic/dualtop.top | 27376 ---------------- test/qgpu/amber_vdw_arithmetic/ejm_31.lib | 90 - .../amber_vdw_arithmetic/ejm_42_renumber.lib | 96 - test/qgpu/amber_vdw_arithmetic/eq1.inp | 71 - test/qgpu/amber_vdw_arithmetic/run_cuda.sh | 135 - test/qgpu/amber_vdw_arithmetic/run_fortran.sh | 39 - test/qgpu/test_topology.py | 401 - 12 files changed, 31371 deletions(-) delete mode 100644 test/qgpu/amber_vdw_arithmetic/AMBER14sb_ejm_31_ejm_42_merged.prm delete mode 100644 test/qgpu/amber_vdw_arithmetic/FEP1.fep delete mode 100644 test/qgpu/amber_vdw_arithmetic/README.md delete mode 100644 test/qgpu/amber_vdw_arithmetic/compare_energies.py delete mode 100755 test/qgpu/amber_vdw_arithmetic/compare_energies.sh delete mode 100644 test/qgpu/amber_vdw_arithmetic/dualtop.top delete mode 100644 test/qgpu/amber_vdw_arithmetic/ejm_31.lib delete mode 100644 test/qgpu/amber_vdw_arithmetic/ejm_42_renumber.lib delete mode 100644 test/qgpu/amber_vdw_arithmetic/eq1.inp delete mode 100755 test/qgpu/amber_vdw_arithmetic/run_cuda.sh delete mode 100755 test/qgpu/amber_vdw_arithmetic/run_fortran.sh delete mode 100644 test/qgpu/test_topology.py diff --git a/test/qgpu/amber_vdw_arithmetic/AMBER14sb_ejm_31_ejm_42_merged.prm b/test/qgpu/amber_vdw_arithmetic/AMBER14sb_ejm_31_ejm_42_merged.prm deleted file mode 100644 index 7f2625d1..00000000 --- a/test/qgpu/amber_vdw_arithmetic/AMBER14sb_ejm_31_ejm_42_merged.prm +++ /dev/null @@ -1,2473 +0,0 @@ -*-------------------------------------------------------------------------------- -* -* Q-FF parameters: Amber ff14SB ported from AmberTools16 by M. Purg (October 2016) -* and by D. Araripe (phosaa14SB & lipid21 (POPC) parameters, added in 2024) -* Options section adapted from qamber95.prm -* -* v0.2 -* Minor formatting changes -* v0.1 -* -*-------------------------------------------------------------------------------- -[options] -name Q-Amber14SB -type AMBER -vdw_rule arithmetic !vdW combination rule (geometric or arithmetic) -scale_14 0.8333 ! electrostatic 1-4 scaling factor -switch_atoms off -improper_potential periodic -improper_definition explicit - -[atom_types] -* tac R*1 R*2 epsilon1 R*3 epsilon2&3 mass -2C 1.908 0.0 0.1094 1.908 0.0547 12.01 -3C 1.908 0.0 0.1094 1.908 0.0547 12.01 -Br 2.22 0.0 0.32 2.22 0.16 79.9 -C 1.908 0.0 0.086 1.908 0.043 12.01 -C0 1.7131 0.0 0.459789 1.7131 0.2298945 40.08 -C4 1.908 0.0 0.086 1.908 0.043 12.01 -C5 1.908 0.0 0.086 1.908 0.043 12.01 -C8 1.908 0.0 0.1094 1.908 0.0547 12.01 -CA 1.908 0.0 0.086 1.908 0.043 12.01 -CB 1.908 0.0 0.086 1.908 0.043 12.01 -CC 1.908 0.0 0.086 1.908 0.043 12.01 -CD 1.908 0.0 0.086 1.908 0.043 12.01 -CI 1.908 0.0 0.1094 1.908 0.0547 12.01 -CK 1.908 0.0 0.086 1.908 0.043 12.01 -CM 1.908 0.0 0.086 1.908 0.043 12.01 -CN 1.908 0.0 0.086 1.908 0.043 12.01 -CO 1.908 0.0 0.086 1.908 0.043 12.01 -CP 1.908 0.0 0.086 1.908 0.043 12.01 -CQ 1.908 0.0 0.086 1.908 0.043 12.01 -CR 1.908 0.0 0.086 1.908 0.043 12.01 -CS 1.908 0.0 0.086 1.908 0.043 12.01 -CT 1.908 0.0 0.1094 1.908 0.0547 12.01 -CV 1.908 0.0 0.086 1.908 0.043 12.01 -CW 1.908 0.0 0.086 1.908 0.043 12.01 -CX 1.908 0.0 0.1094 1.908 0.0547 12.01 -CY 1.908 0.0 0.086 1.908 0.043 12.01 -CZ 1.908 0.0 0.086 1.908 0.043 12.01 -Cl 1.948 0.0 0.265 1.948 0.1325 35.45 -Cstar 1.908 0.0 0.086 1.908 0.043 12.01 -EP 0.0 0.0 0.0 0.0 0.0 0.0 -F 1.75 0.0 0.061 1.75 0.0305 19.0 -H 0.6 0.0 0.0157 0.6 0.00785 1.008 -H1 1.387 0.0 0.0157 1.387 0.00785 1.008 -H2 1.287 0.0 0.0157 1.287 0.00785 1.008 -H3 1.187 0.0 0.0157 1.187 0.00785 1.008 -H4 1.409 0.0 0.015 1.409 0.0075 1.008 -H5 1.359 0.0 0.015 1.359 0.0075 1.008 -HA 1.459 0.0 0.015 1.459 0.0075 1.008 -HC 1.487 0.0 0.0157 1.487 0.00785 1.008 -HO 0.0 0.0 0.0 0.0 0.0 1.008 -HP 1.1 0.0 0.0157 1.1 0.00785 1.008 -HS 0.6 0.0 0.0157 0.6 0.00785 1.008 -HW 0.0 0.0 0.0 0.0 0.0 1.008 -HZ 1.459 0.0 0.015 1.459 0.0075 1.008 -I 2.35 0.0 0.4 2.35 0.2 126.9 -MG 0.7926 0.0 0.8947 0.7926 0.44735 24.305 -N 1.824 0.0 0.17 1.824 0.085 14.01 -N2 1.824 0.0 0.17 1.824 0.085 14.01 -N3 1.824 0.0 0.17 1.824 0.085 14.01 -NA 1.824 0.0 0.17 1.824 0.085 14.01 -NB 1.824 0.0 0.17 1.824 0.085 14.01 -NC 1.824 0.0 0.17 1.824 0.085 14.01 -NT 1.824 0.0 0.17 1.824 0.085 14.01 -NY 1.824 0.0 0.17 1.824 0.085 14.01 -Nstar 1.824 0.0 0.17 1.824 0.085 14.01 -O 1.6612 0.0 0.21 1.6612 0.105 16.0 -O2 1.6612 0.0 0.21 1.6612 0.105 16.0 -OH 1.721 0.0 0.2104 1.721 0.1052 16.0 -OS 1.6837 0.0 0.17 1.6837 0.085 16.0 -OW 1.7683 0.0 0.152 1.7683 0.076 16.0 -P 2.1 0.0 0.2 2.1 0.1 30.97 -S 2.0 0.0 0.25 2.0 0.125 32.06 -SH 2.0 0.0 0.25 2.0 0.125 32.06 -Zn 1.1 0.0 0.0125 1.1 0.00625 65.4 -OP 1.7493 0.0 0.2100 1.7493 0.87465 16.0 -OQ 1.8091 0.0 0.2100 1.8091 0.90455 16.0 -OR 1.7718 0.0 0.1700 1.7718 0.8859 16.0 -OT 1.6337 0.0 0.2100 1.6337 0.81685 16.0 -OV 1.6562 0.0 0.1700 1.6562 0.8281 16.0 -OX 1.8401 0.0 0.2100 1.8401 0.92005 16.0 -OZ 1.8626 0.0 0.1700 1.8626 0.9313 16.0 -CG 1.9080 0.0 0.0860 1.9080 0.954 12.01 -SOD 1.47 0.0 0.030383 1.47 0.015191 22.99 -CHL 2.252 0.0 0.602931 2.252 1.126 35.5 -MAG 1.36 0.0 0.010202 1.36 0.68 24.3 -ZIN 1.271 0.0 0.003303 1.271 0.6355 65.4 -cA 1.9080 0.0 0.1094 1.9080 0.9540 12.01 ! POPC -cB 1.9080 0.0 0.0860 1.9080 0.9540 12.01 -cC 1.9080 0.0 0.0860 1.9080 0.9540 12.01 -cD 1.9080 0.0 0.1094 1.9080 0.9540 12.01 -hA 1.4870 0.0 0.0157 1.4870 0.7435 1.01 -hB 1.2500 0.0 0.0070 1.2500 0.6250 1.01 -hE 1.3870 0.0 0.0157 1.3870 0.6935 1.01 -hL 1.4600 0.0 0.0100 1.4600 0.7300 1.01 -hN 0.6000 0.0 0.0157 0.6000 0.3000 1.01 -hO 0.6000 0.0 0.0157 0.6000 0.3000 1.01 -hX 1.1000 0.0 0.0157 1.1000 0.5500 1.01 -nA 1.8240 0.0 0.1700 1.8240 0.9120 14.01 -nN 1.8240 0.0 0.1700 1.8240 0.9120 14.01 -oC 1.6612 0.0 0.2100 1.6612 0.8306 16.00 -oH 1.7210 0.0 0.2104 1.7210 0.8605 16.00 -oO 1.6612 0.0 0.2100 1.6612 0.8306 16.00 -oP 1.6612 0.0 0.2100 1.6612 0.8306 16.00 -oS 1.6837 0.0 0.1700 1.6837 0.8418 16.00 -oT 1.6837 0.0 0.1700 1.6837 0.8418 16.00 -pA 2.1000 0.0 0.2000 2.1000 1.0500 30.97 - -! Ligand vdW parameters -! Ligand vdW parameters -c1 1.953 0.0 0.087 1.953 0.04344 12.01 -c2 1.953 0.0 0.087 1.953 0.04344 12.01 -c3 1.953 0.0 0.087 1.953 0.04344 12.01 -c4 1.953 0.0 0.087 1.953 0.04344 12.01 -c5 1.953 0.0 0.087 1.953 0.04344 12.01 -c6 1.953 0.0 0.087 1.953 0.04344 12.01 -c7 1.953 0.0 0.087 1.953 0.04344 12.01 -c8 1.953 0.0 0.087 1.953 0.04344 12.01 -c9 1.953 0.0 0.087 1.953 0.04344 12.01 -c10 1.953 0.0 0.087 1.953 0.04344 12.01 -cl11 1.856 0.0 0.266 1.856 0.13280 35.45 -o12 1.706 0.0 0.210 1.706 0.10510 16.00 -n13 1.800 0.0 0.168 1.800 0.08385 14.01 -n14 1.800 0.0 0.168 1.800 0.08385 14.01 -c15 1.953 0.0 0.087 1.953 0.04344 12.01 -c16 1.953 0.0 0.087 1.953 0.04344 12.01 -n17 1.800 0.0 0.168 1.800 0.08385 14.01 -c18 1.953 0.0 0.087 1.953 0.04344 12.01 -o19 1.706 0.0 0.210 1.706 0.10510 16.00 -c20 1.897 0.0 0.109 1.897 0.05442 12.01 -cl21 1.856 0.0 0.266 1.856 0.13280 35.45 -h22 1.444 0.0 0.016 1.444 0.00781 1.01 -h23 1.444 0.0 0.016 1.444 0.00781 1.01 -h24 1.377 0.0 0.013 1.377 0.00655 1.01 -h25 1.444 0.0 0.016 1.444 0.00781 1.01 -h26 1.444 0.0 0.016 1.444 0.00781 1.01 -h27 0.619 0.0 0.014 0.619 0.00705 1.01 -h28 1.444 0.0 0.016 1.444 0.00781 1.01 -h29 0.619 0.0 0.014 0.619 0.00705 1.01 -h30 1.484 0.0 0.016 1.484 0.00789 1.01 -h31 1.484 0.0 0.016 1.484 0.00789 1.01 -h32 1.484 0.0 0.016 1.484 0.00789 1.01 -! End ligand vdW parameters - -! Ligand vdW parameters -Xc1 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc2 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc3 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc4 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc5 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc6 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc7 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc8 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc9 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc10 1.953 0.0 0.087 1.953 0.04344 12.01 -Xcl11 1.856 0.0 0.266 1.856 0.13280 35.45 -Xo12 1.706 0.0 0.210 1.706 0.10510 16.00 -Xn13 1.800 0.0 0.168 1.800 0.08385 14.01 -Xn14 1.800 0.0 0.168 1.800 0.08385 14.01 -Xc15 1.953 0.0 0.087 1.953 0.04344 12.01 -Xc16 1.953 0.0 0.087 1.953 0.04344 12.01 -Xn17 1.800 0.0 0.168 1.800 0.08385 14.01 -Xc18 1.953 0.0 0.087 1.953 0.04344 12.01 -Xo19 1.706 0.0 0.210 1.706 0.10510 16.00 -Xc20 1.897 0.0 0.109 1.897 0.05442 12.01 -Xcl21 1.856 0.0 0.266 1.856 0.13280 35.45 -Xc22 1.897 0.0 0.109 1.897 0.05442 12.01 -Xh23 1.444 0.0 0.016 1.444 0.00781 1.01 -Xh24 1.444 0.0 0.016 1.444 0.00781 1.01 -Xh25 1.377 0.0 0.013 1.377 0.00655 1.01 -Xh26 1.444 0.0 0.016 1.444 0.00781 1.01 -Xh27 1.444 0.0 0.016 1.444 0.00781 1.01 -Xh28 0.619 0.0 0.014 0.619 0.00705 1.01 -Xh29 1.444 0.0 0.016 1.444 0.00781 1.01 -Xh30 0.619 0.0 0.014 0.619 0.00705 1.01 -Xh31 1.484 0.0 0.016 1.484 0.00789 1.01 -Xh32 1.484 0.0 0.016 1.484 0.00789 1.01 -Xh33 1.484 0.0 0.016 1.484 0.00789 1.01 -Xh34 1.484 0.0 0.016 1.484 0.00789 1.01 -Xh35 1.484 0.0 0.016 1.484 0.00789 1.01 -! End ligand vdW parameters - -! End ligand vdW parameters - -[bonds] -2C 2C 620.0 1.526 -2C 3C 620.0 1.526 -2C C 634.0 1.522 -2C CA 634.0 1.51 -2C CC 634.0 1.504 -2C CO 634.0 1.522 -2C CT 620.0 1.526 -2C CX 620.0 1.526 -2C Cstar 634.0 1.495 -2C H1 680.0 1.09 -2C HC 680.0 1.09 -2C OH 640.0 1.41 -2C S 454.0 1.81 -2C SH 474.0 1.81 -3C CT 620.0 1.526 -3C CX 620.0 1.526 -3C H1 680.0 1.09 -3C HC 680.0 1.09 -3C OH 640.0 1.41 -Br CA 344.0 1.89 -Br CT 318.0 1.944 -C C 620.0 1.525 -C C4 820.0 1.444 -C CA 938.0 1.409 -C CB 894.0 1.419 -C CM 820.0 1.444 -C CS 820.0 1.444 -C CT 634.0 1.522 -C CX 634.0 1.522 -C H4 734.0 1.08 -C H5 734.0 1.08 -C N 980.0 1.335 -C NA 836.0 1.388 -C NC 914.0 1.358 -C Nstar 848.0 1.383 -C O 1140.0 1.229 -C O2 1312.0 1.25 -C OH 900.0 1.364 -C OS 900.0 1.323 -C4 C4 1098.0 1.35 -C4 CA 854.0 1.433 -C4 CT 634.0 1.51 -C4 H4 734.0 1.08 -C4 HA 734.0 1.08 -C4 Nstar 896.0 1.365 -C5 H5 734.0 1.08 -C5 NB 1058.0 1.304 -C5 Nstar 880.0 1.371 -C8 C8 620.0 1.526 -C8 CX 620.0 1.526 -C8 H1 680.0 1.09 -C8 HC 680.0 1.09 -C8 HP 680.0 1.09 -C8 N2 674.0 1.463 -C8 N3 734.0 1.471 -CA CA 938.0 1.4 -CA CB 938.0 1.404 -CA CM 854.0 1.433 -CA CN 938.0 1.4 -CA CS 854.0 1.433 -CA CT 634.0 1.51 -CA Cl 386.0 1.727 -CA F 772.0 1.359 -CA H4 734.0 1.08 -CA HA 734.0 1.08 -CA I 342.0 2.075 -CA N2 962.0 1.34 -CA NA 854.0 1.381 -CA NC 966.0 1.339 -CA OH 900.0 1.364 -CB CB 1040.0 1.37 -CB CN 894.0 1.419 -CB Cstar 776.0 1.459 -CB NB 828.0 1.391 -CB NC 922.0 1.354 -CB Nstar 872.0 1.374 -CC CT 634.0 1.504 -CC CV 1024.0 1.375 -CC CW 1036.0 1.371 -CC NA 844.0 1.385 -CC NB 820.0 1.394 -CD CD 938.0 1.4 -CD CM 1098.0 1.35 -CD CS 1098.0 1.35 -CD CT 634.0 1.51 -CD HA 734.0 1.08 -CI CT 620.0 1.526 -CI H1 680.0 1.09 -CI OH 640.0 1.41 -CI OS 640.0 1.41 -CK H5 734.0 1.08 -CK NB 1058.0 1.304 -CK Nstar 880.0 1.371 -CM CM 1098.0 1.35 -CM CT 634.0 1.51 -CM H4 734.0 1.08 -CM H5 734.0 1.08 -CM HA 734.0 1.08 -CM Nstar 896.0 1.365 -CM OS 960.0 1.24 -CN NA 856.0 1.38 -CO O2 1312.0 1.25 -CP H5 734.0 1.08 -CP NB 1058.0 1.304 -CP Nstar 880.0 1.371 -CQ H5 734.0 1.08 -CQ NC 1004.0 1.324 -CR H5 734.0 1.08 -CR NA 954.0 1.343 -CR NB 976.0 1.335 -CS CS 1098.0 1.35 -CS CT 634.0 1.51 -CS H4 734.0 1.08 -CS H5 734.0 1.08 -CS HA 734.0 1.08 -CS Nstar 896.0 1.365 -CS OS 960.0 1.24 -CT CT 620.0 1.526 -CT CX 620.0 1.526 -CT CY 800.0 1.458 -CT CZ 800.0 1.459 -CT Cl 464.0 1.766 -CT Cstar 634.0 1.495 -CT F 734.0 1.38 -CT H1 680.0 1.09 -CT H2 680.0 1.09 -CT H3 680.0 1.09 -CT HC 680.0 1.09 -CT HP 680.0 1.09 -CT I 296.0 2.166 -CT N 674.0 1.449 -CT N2 674.0 1.463 -CT N3 734.0 1.471 -CT NT 734.0 1.471 -CT Nstar 674.0 1.475 -CT OH 640.0 1.41 -CT OS 640.0 1.41 -CT S 454.0 1.81 -CT SH 474.0 1.81 -CV H4 734.0 1.08 -CV NB 820.0 1.394 -CW Cstar 1092.0 1.352 -CW H4 734.0 1.08 -CW NA 854.0 1.381 -CX H1 680.0 1.09 -CX HP 680.0 1.09 -CX N 674.0 1.449 -CX N3 734.0 1.471 -CY NY 1200.0 1.15 -CZ CZ 1200.0 1.206 -CZ HZ 800.0 1.056 -Cstar HC 734.0 1.08 -EP N3 1200.0 0.2 -EP NB 1200.0 0.2 -EP NC 1200.0 0.2 -EP NT 1200.0 0.2 -EP O 1200.0 0.2 -EP OH 1200.0 0.2 -EP OS 1200.0 0.2 -EP S 1200.0 0.7 -EP SH 1200.0 0.7 -H N 868.0 1.01 -H N2 868.0 1.01 -H N3 868.0 1.01 -H NA 868.0 1.01 -H NT 868.0 1.01 -H Nstar 868.0 1.01 -HO OH 1106.0 0.96 -HO OS 1106.0 0.96 -HS SH 548.0 1.336 -HW HW 1106.0 1.5136 -HW OW 1106.0 0.9572 -NA P 500.0 1.84 -O2 P 1050.0 1.48 -OH P 460.0 1.61 -OS P 460.0 1.61 -S S 332.0 2.038 -HO OQ 1106.0 0.96 -OP P 1050.0 1.48 -OQ P 460.0 1.61 -OR P 460.0 1.61 -C OR 900.0 1.323 -CT OR 640.0 1.41 -OT P 1050.0 1.48 -OV P 460.0 1.61 -C OV 900.0 1.323 -CT OV 640.0 1.41 -OX P 1050.0 1.48 -OZ P 460.0 1.61 -C OZ 900.0 1.323 -CT OZ 640.0 1.41 -CG CT 634.0 1.51 -CG CA 938.0 1.40 -3C OZ 640.0 1.41 -3C OR 640.0 1.41 -2C OR 640.0 1.41 -2C OZ 640.0 1.41 -cD cC 656.6 1.51 ! POPC -cC cD 656.6 1.51 -cD cD 606.2 1.53 -cA cD 606.2 1.53 -cC oC 1296.0 1.21 -oS cC 822.6 1.34 -nA cA 587.2 1.50 -cA cA 606.2 1.53 -pA oT 460.0 1.61 !from parm99 -pA oP 1050.0 1.48 !from parm99 -cA oT 603.0 1.44 -cA oS 603.0 1.44 -cA hA 674.6 1.09 -cD hL 674.6 1.09 -cA hX 677.4 1.09 -cA hE 671.8 1.09 -cB cB 1179.4 1.32 -cB cD 656.6 1.51 -cB cA 656.6 1.51 -cB hB 688.6 1.09 -cA cC 656.6 1.51 -cC oO 1296.0 1.21 -hN nA 738.0 1.03 -cA oH 628.2 1.43 -hO oH 739.2 0.97 -oH pA 642.4 1.62 -cC nN 956.4 1.34 -cA nN 661.2 1.46 -hN nN 820.4 1.01 - -! Ligand bond parameters -! Ligand bond parameters -c1 c2 754.0 1.4008 -c1 c5 534.9 1.4678 -c1 c8 754.0 1.4008 -c2 c3 754.0 1.4008 -c2 cl11 366.3 1.7493 -c3 c9 754.0 1.4008 -c3 h22 772.6 1.0859 -c4 c6 754.0 1.4008 -c4 n13 658.2 1.3896 -c4 c16 754.0 1.4008 -c5 o12 1524.0 1.2248 -c5 n13 653.6 1.3838 -c6 c7 754.0 1.4008 -c6 h23 772.6 1.0859 -c7 n14 774.2 1.3389 -c7 h24 772.6 1.0859 -c8 c10 754.0 1.4008 -c8 cl21 366.3 1.7493 -c9 c10 754.0 1.4008 -c9 h25 772.6 1.0859 -c10 h26 772.6 1.0859 -n13 h27 962.1 1.0187 -n14 c15 774.2 1.3389 -c15 c16 754.0 1.4008 -c15 n17 658.2 1.3896 -c16 h28 772.6 1.0859 -n17 c18 653.6 1.3838 -n17 h29 962.1 1.0187 -c18 o19 1524.0 1.2248 -c18 c20 404.6 1.5291 -c20 h30 715.7 1.0940 -c20 h31 715.7 1.0940 -c20 h32 715.7 1.0940 -! End ligand bond parameters - -! Ligand bond parameters -Xc1 Xc2 754.0 1.4008 -Xc1 Xc5 534.9 1.4678 -Xc1 Xc8 754.0 1.4008 -Xc2 Xc3 754.0 1.4008 -Xc2 Xcl11 366.3 1.7493 -Xc3 Xc9 754.0 1.4008 -Xc3 Xh23 772.6 1.0859 -Xc4 Xc6 754.0 1.4008 -Xc4 Xn13 658.2 1.3896 -Xc4 Xc16 754.0 1.4008 -Xc5 Xo12 1524.0 1.2248 -Xc5 Xn13 653.6 1.3838 -Xc6 Xc7 754.0 1.4008 -Xc6 Xh24 772.6 1.0859 -Xc7 Xn14 774.2 1.3389 -Xc7 Xh25 772.6 1.0859 -Xc8 Xc10 754.0 1.4008 -Xc8 Xcl21 366.3 1.7493 -Xc9 Xc10 754.0 1.4008 -Xc9 Xh26 772.6 1.0859 -Xc10 Xh27 772.6 1.0859 -Xn13 Xh28 962.1 1.0187 -Xn14 Xc15 774.2 1.3389 -Xc15 Xc16 754.0 1.4008 -Xc15 Xn17 658.2 1.3896 -Xc16 Xh29 772.6 1.0859 -Xn17 Xc18 653.6 1.3838 -Xn17 Xh30 962.1 1.0187 -Xc18 Xo19 1524.0 1.2248 -Xc18 Xc20 404.6 1.5291 -Xc20 Xc22 430.5 1.5337 -Xc20 Xh31 715.7 1.0940 -Xc20 Xh32 715.7 1.0940 -Xc22 Xh33 715.7 1.0940 -Xc22 Xh34 715.7 1.0940 -Xc22 Xh35 715.7 1.0940 -! End ligand bond parameters - -! End ligand bond parameters - -[angles] -2C 2C C 126.0 111.1 -2C 2C CO 126.0 111.1 -2C 2C CX 80.0 109.5 -2C 2C H1 100.0 109.5 -2C 2C HC 100.0 109.5 -2C 2C S 100.0 114.7 -2C 3C CT 80.0 109.5 -2C 3C CX 80.0 109.5 -2C 3C HC 100.0 109.5 -2C C N 140.0 116.6 -2C C O 160.0 120.4 -2C C OH 160.0 110.0 -2C CA CA 140.0 120.0 -2C CC CV 140.0 120.0 -2C CC CW 140.0 120.0 -2C CC NA 140.0 120.0 -2C CC NB 140.0 120.0 -2C CO O2 140.0 117.0 -2C CT HC 100.0 109.5 -2C CX C 126.0 111.1 -2C CX H1 100.0 109.5 -2C CX HP 100.0 109.5 -2C CX N 160.0 109.7 -2C CX N3 160.0 111.2 -2C Cstar CB 140.0 128.6 -2C Cstar CW 140.0 125.0 -2C OH HO 110.0 108.5 -2C S CT 124.0 98.9 -2C S S 136.0 103.7 -2C SH HS 86.0 96.0 -3C 2C CT 80.0 109.5 -3C 2C CX 80.0 109.5 -3C 2C HC 100.0 109.5 -3C CT HC 100.0 109.5 -3C CX C 126.0 111.1 -3C CX H1 100.0 109.5 -3C CX HP 100.0 109.5 -3C CX N 160.0 109.7 -3C CX N3 160.0 111.2 -3C OH HO 110.0 108.5 -Br CA CA 140.0 118.8 -Br CT CT 100.0 108.0 -Br CT H1 100.0 106.5 -C 2C CX 126.0 111.1 -C 2C HC 100.0 109.5 -C C H4 100.0 120.0 -C C O 160.0 120.0 -C C OH 160.0 120.0 -C C4 C4 126.0 120.7 -C C4 CT 140.0 119.7 -C C4 H4 100.0 119.7 -C C4 HA 100.0 119.7 -C CA CA 126.0 120.0 -C CA HA 100.0 120.0 -C CB CB 126.0 119.2 -C CB NB 140.0 130.0 -C CM CM 126.0 120.7 -C CM CT 140.0 119.7 -C CM H4 100.0 119.7 -C CM HA 100.0 119.7 -C CS CS 126.0 120.7 -C CS CT 140.0 119.7 -C CS H4 100.0 119.7 -C CS HA 100.0 119.7 -C CT CT 126.0 111.1 -C CT CX 126.0 111.1 -C CT H1 100.0 109.5 -C CT HC 100.0 109.5 -C CT HP 100.0 109.5 -C CT N 126.0 110.1 -C CT N3 160.0 111.2 -C CT OS 120.0 109.5 -C CX C8 126.0 111.1 -C CX CT 126.0 111.1 -C CX H1 100.0 109.5 -C CX HP 100.0 109.5 -C CX N 126.0 110.1 -C CX N3 160.0 111.2 -C N CT 100.0 121.9 -C N CX 100.0 121.9 -C N H 100.0 120.0 -C NA C 140.0 126.4 -C NA CA 140.0 125.2 -C NA H 100.0 116.8 -C NC CA 140.0 120.5 -C NC EP 300.0 120.0 -C Nstar C4 140.0 121.6 -C Nstar CM 140.0 121.6 -C Nstar CS 140.0 121.6 -C Nstar CT 140.0 117.6 -C Nstar H 100.0 119.2 -C O EP 300.0 120.0 -C OH EP 300.0 120.0 -C OH HO 100.0 113.0 -C OS CT 120.0 117.0 -C OS EP 300.0 109.5 -C OS P 200.0 120.5 -C4 C NA 140.0 114.1 -C4 C O 160.0 125.3 -C4 C4 CA 126.0 117.0 -C4 C4 CT 140.0 119.7 -C4 C4 H4 100.0 119.7 -C4 C4 HA 100.0 119.7 -C4 C4 Nstar 140.0 121.2 -C4 CA N2 140.0 120.1 -C4 CA NC 140.0 121.5 -C4 CT H1 100.0 109.5 -C4 CT HC 100.0 109.5 -C4 Nstar CT 140.0 121.2 -C5 NB CB 140.0 103.8 -C5 Nstar CB 140.0 105.4 -C5 Nstar CT 140.0 128.8 -C8 C8 C8 80.0 109.5 -C8 C8 CX 80.0 109.5 -C8 C8 H1 100.0 109.5 -C8 C8 HC 100.0 109.5 -C8 C8 HP 100.0 109.5 -C8 C8 N2 160.0 111.2 -C8 C8 N3 160.0 111.2 -C8 CX H1 100.0 109.5 -C8 CX HP 100.0 109.5 -C8 CX N 160.0 109.7 -C8 CX N3 160.0 111.2 -C8 N2 CA 100.0 123.2 -C8 N2 H 100.0 118.4 -C8 N3 H 100.0 109.5 -CA 2C CX 126.0 114.0 -CA 2C HC 100.0 109.5 -CA C CA 126.0 120.0 -CA C OH 140.0 120.0 -CA C OS 140.0 120.0 -CA C4 H4 100.0 123.3 -CA C4 HA 100.0 123.3 -CA CA CA 126.0 120.0 -CA CA CB 126.0 120.0 -CA CA CN 126.0 120.0 -CA CA CT 140.0 120.0 -CA CA Cl 140.0 118.8 -CA CA F 140.0 121.0 -CA CA H4 100.0 120.0 -CA CA HA 100.0 120.0 -CA CA I 140.0 118.8 -CA CA OH 140.0 120.0 -CA CB CB 126.0 117.3 -CA CB CN 126.0 116.2 -CA CB Cstar 126.0 134.9 -CA CB NB 140.0 132.4 -CA CM CM 126.0 117.0 -CA CM H4 100.0 123.3 -CA CM HA 100.0 123.3 -CA CN CB 126.0 122.7 -CA CN NA 140.0 132.8 -CA CS CS 126.0 117.0 -CA CS H4 100.0 123.3 -CA CS HA 100.0 123.3 -CA CT CT 126.0 114.0 -CA CT CX 126.0 114.0 -CA CT HC 100.0 109.5 -CA N2 CT 100.0 123.2 -CA N2 H 100.0 120.0 -CA NA H 100.0 118.0 -CA NC CB 140.0 112.2 -CA NC CQ 140.0 118.6 -CA NC EP 300.0 120.0 -CA OH HO 100.0 113.0 -CB C NA 140.0 111.3 -CB C O 160.0 128.8 -CB CA H4 100.0 120.0 -CB CA HA 100.0 120.0 -CB CA N2 140.0 123.5 -CB CA NC 140.0 117.3 -CB CB NB 140.0 110.4 -CB CB NC 140.0 127.7 -CB CB Nstar 140.0 106.2 -CB CN NA 140.0 104.4 -CB Cstar CT 140.0 128.6 -CB Cstar CW 126.0 106.4 -CB NB CK 140.0 103.8 -CB NB CP 140.0 103.8 -CB NB EP 300.0 126.0 -CB NC CQ 140.0 111.0 -CB NC EP 300.0 120.0 -CB Nstar CK 140.0 105.4 -CB Nstar CP 140.0 105.4 -CB Nstar CT 140.0 125.8 -CB Nstar H 100.0 125.8 -CC 2C CX 126.0 113.1 -CC 2C HC 100.0 109.5 -CC CT CT 126.0 113.1 -CC CT CX 126.0 113.1 -CC CT HC 100.0 109.5 -CC CV H4 100.0 120.0 -CC CV NB 140.0 120.0 -CC CW H4 100.0 120.0 -CC CW NA 140.0 120.0 -CC NA CR 140.0 120.0 -CC NA H 100.0 120.0 -CC NA P 153.4 125.1 -CC NB CR 140.0 117.0 -CC NB EP 300.0 126.0 -CD CD CM 126.0 120.0 -CD CD CS 126.0 120.0 -CD CD CT 140.0 120.0 -CD CD HA 100.0 120.0 -CD CM HA 100.0 120.0 -CD CS HA 100.0 120.0 -CD CT HC 100.0 109.5 -CI CT CT 80.0 109.5 -CI CT H1 100.0 109.5 -CI CT OS 100.0 109.5 -CI OH HO 110.0 108.5 -CI OS P 200.0 120.5 -CK NB EP 300.0 126.0 -CK Nstar CT 140.0 128.8 -CK Nstar H 100.0 128.8 -CM C H4 100.0 115.0 -CM C NA 140.0 114.1 -CM C O 160.0 125.3 -CM CA N2 140.0 120.1 -CM CA NC 140.0 121.5 -CM CD CT 140.0 120.0 -CM CD HA 100.0 120.0 -CM CM CT 140.0 119.7 -CM CM H4 100.0 119.7 -CM CM HA 100.0 119.7 -CM CM Nstar 140.0 121.2 -CM CM OS 160.0 125.0 -CM CS CT 140.0 119.7 -CM CT CT 126.0 111.0 -CM CT H1 100.0 109.5 -CM CT HC 100.0 109.5 -CM CT OS 100.0 109.5 -CM Nstar CT 140.0 121.2 -CM Nstar H 100.0 121.2 -CM OS CT 120.0 117.0 -CM OS EP 300.0 109.5 -CN CA HA 100.0 120.0 -CN CB Cstar 126.0 108.8 -CN NA CW 140.0 111.6 -CN NA H 100.0 123.1 -CO 2C CX 126.0 111.1 -CO 2C HC 100.0 109.5 -CP NB EP 300.0 126.0 -CP Nstar CT 140.0 128.8 -CP Nstar H 100.0 128.8 -CQ NC EP 300.0 120.0 -CR NA CW 140.0 120.0 -CR NA H 100.0 120.0 -CR NA P 153.4 125.1 -CR NB CV 140.0 117.0 -CR NB EP 300.0 126.0 -CS C H4 100.0 115.0 -CS C NA 140.0 114.1 -CS C O 160.0 125.3 -CS CA N2 140.0 120.1 -CS CA NC 140.0 121.5 -CS CD CT 140.0 120.0 -CS CD HA 100.0 120.0 -CS CS H4 100.0 119.7 -CS CS HA 100.0 119.7 -CS CS Nstar 140.0 121.2 -CS CS OS 160.0 125.0 -CS CT CT 126.0 111.0 -CS CT H1 100.0 109.5 -CS CT HC 100.0 109.5 -CS CT OS 100.0 109.5 -CS Nstar CT 140.0 121.2 -CS Nstar H 100.0 121.2 -CS OS CT 120.0 117.0 -CS OS EP 300.0 109.5 -CT 2C HC 100.0 109.5 -CT 3C CT 80.0 109.5 -CT 3C CX 80.0 109.5 -CT 3C H1 100.0 109.5 -CT 3C HC 100.0 109.5 -CT 3C OH 100.0 109.5 -CT C CT 126.0 117.0 -CT C H4 100.0 115.0 -CT C N 140.0 116.6 -CT C O 160.0 120.4 -CT C O2 140.0 117.0 -CT C OH 160.0 110.0 -CT C OS 160.0 115.0 -CT CC CV 140.0 120.0 -CT CC CW 140.0 120.0 -CT CC NA 140.0 120.0 -CT CC NB 140.0 120.0 -CT CI H1 100.0 109.5 -CT CI OH 100.0 109.5 -CT CI OS 100.0 109.5 -CT CM HA 100.0 120.0 -CT CS HA 100.0 120.0 -CT CT CT 80.0 109.5 -CT CT CX 80.0 109.5 -CT CT CY 126.0 110.0 -CT CT CZ 126.0 110.0 -CT CT Cl 100.0 108.5 -CT CT Cstar 126.0 115.6 -CT CT F 100.0 109.0 -CT CT H1 100.0 109.5 -CT CT H2 100.0 109.5 -CT CT HC 100.0 109.5 -CT CT HP 100.0 109.5 -CT CT I 100.0 106.0 -CT CT N 160.0 109.7 -CT CT N2 160.0 111.2 -CT CT N3 160.0 111.2 -CT CT NT 160.0 111.2 -CT CT Nstar 100.0 109.5 -CT CT OH 100.0 109.5 -CT CT OS 100.0 109.5 -CT CT S 100.0 114.7 -CT CT SH 100.0 108.6 -CT CX H1 100.0 109.5 -CT CX HP 100.0 109.5 -CT CX N 160.0 109.7 -CT CX N3 160.0 111.2 -CT CY NY 160.0 180.0 -CT CZ CZ 160.0 180.0 -CT Cstar CW 140.0 125.0 -CT N CT 100.0 118.0 -CT N CX 100.0 118.0 -CT N H 100.0 118.04 -CT N2 H 100.0 118.4 -CT N3 CT 100.0 109.5 -CT N3 CX 100.0 109.5 -CT N3 EP 300.0 109.5 -CT N3 H 100.0 109.5 -CT NT CT 100.0 109.5 -CT NT EP 300.0 109.5 -CT NT H 100.0 109.5 -CT OH EP 300.0 109.5 -CT OH HO 110.0 108.5 -CT OS CT 120.0 109.5 -CT OS EP 300.0 109.5 -CT OS P 200.0 120.5 -CT S CT 124.0 98.9 -CT S EP 300.0 90.0 -CT S S 136.0 103.7 -CT SH EP 300.0 90.0 -CT SH HS 86.0 96.0 -CV CC NA 140.0 120.0 -CV NB EP 300.0 126.0 -CW CC NA 140.0 120.0 -CW CC NB 140.0 120.0 -CW NA H 100.0 120.0 -CX 2C Cstar 126.0 115.6 -CX 2C H1 100.0 109.5 -CX 2C HC 100.0 109.5 -CX 2C OH 100.0 109.5 -CX 2C S 100.0 114.7 -CX 2C SH 100.0 108.6 -CX 3C H1 100.0 109.5 -CX 3C HC 100.0 109.5 -CX 3C OH 100.0 109.5 -CX C N 140.0 116.6 -CX C O 160.0 120.4 -CX C O2 140.0 117.0 -CX C OH 160.0 110.0 -CX C8 HC 100.0 109.5 -CX CT Cstar 126.0 115.6 -CX CT H1 100.0 109.5 -CX CT HC 100.0 109.5 -CX CT OH 100.0 109.5 -CX CT S 100.0 114.7 -CX CT SH 100.0 108.6 -CX N H 100.0 118.04 -CX N3 H 100.0 109.5 -CY CT H1 100.0 110.0 -CY CT OS 100.0 110.0 -CZ CT H1 100.0 110.0 -CZ CT HC 100.0 110.0 -CZ CT OS 100.0 110.0 -CZ CZ HZ 100.0 180.0 -Cl CT H1 100.0 108.5 -Cstar 2C HC 100.0 109.5 -Cstar CT HC 100.0 109.5 -Cstar CW H4 100.0 120.0 -Cstar CW NA 140.0 108.7 -EP N3 H 300.0 109.5 -EP NT H 300.0 109.5 -EP O EP 300.0 120.0 -EP OH EP 300.0 109.5 -EP OH HO 300.0 109.5 -EP OS EP 300.0 109.5 -EP OS P 300.0 109.5 -EP S EP 300.0 180.0 -EP S S 300.0 96.7 -EP SH EP 300.0 180.0 -EP SH HS 300.0 90.0 -F CT F 154.0 109.1 -F CT H1 100.0 109.5 -F CT H2 100.0 109.5 -H N H 70.0 120.0 -H N2 H 70.0 120.0 -H N3 H 70.0 109.5 -H NT H 70.0 109.5 -H1 2C H1 70.0 109.5 -H1 2C OH 100.0 109.5 -H1 2C S 100.0 109.5 -H1 2C SH 100.0 109.5 -H1 3C OH 100.0 109.5 -H1 C8 H1 70.0 109.5 -H1 C8 N2 100.0 109.5 -H1 CI H1 70.0 109.5 -H1 CI OH 100.0 109.5 -H1 CI OS 100.0 109.5 -H1 CT H1 70.0 109.5 -H1 CT N 100.0 109.5 -H1 CT N2 100.0 109.5 -H1 CT NT 100.0 109.5 -H1 CT Nstar 100.0 109.5 -H1 CT OH 100.0 109.5 -H1 CT OS 100.0 109.5 -H1 CT S 100.0 109.5 -H1 CT SH 100.0 109.5 -H1 CX H1 70.0 109.5 -H1 CX N 100.0 109.5 -H2 CT H2 70.0 109.5 -H2 CT Nstar 100.0 109.5 -H2 CT OS 100.0 109.5 -H4 C O 100.0 120.0 -H4 C OH 100.0 120.0 -H4 C4 Nstar 100.0 119.1 -H4 CM Nstar 100.0 119.1 -H4 CM OS 100.0 113.0 -H4 CS Nstar 100.0 119.1 -H4 CS OS 100.0 113.0 -H4 CV NB 100.0 120.0 -H4 CW NA 100.0 120.0 -H5 C N 100.0 120.0 -H5 C O 100.0 119.0 -H5 C OH 100.0 107.0 -H5 C OS 100.0 107.0 -H5 C5 NB 100.0 123.05 -H5 C5 Nstar 100.0 123.05 -H5 CK NB 100.0 123.05 -H5 CK Nstar 100.0 123.05 -H5 CP NB 100.0 123.05 -H5 CP Nstar 100.0 123.05 -H5 CQ NC 100.0 115.45 -H5 CR NA 100.0 120.0 -H5 CR NB 100.0 120.0 -HA CD HA 70.0 119.0 -HA CM HA 70.0 120.0 -HA CS HA 70.0 120.0 -HC 2C HC 70.0 109.5 -HC C8 HC 70.0 109.5 -HC CT HC 70.0 109.5 -HO OH P 90.0 108.5 -HP C8 HP 70.0 109.5 -HP C8 N3 100.0 109.5 -HP CT HP 70.0 109.5 -HP CT N3 100.0 109.5 -HP CX HP 70.0 109.5 -HP CX N3 100.0 109.5 -HS SH HS 70.0 92.07 -HW HW OW 0.0 127.74 -HW OW HW 200.0 104.52 -N C O 160.0 122.9 -N2 CA N2 140.0 120.0 -N2 CA NA 140.0 116.0 -N2 CA NC 140.0 119.3 -NA C Nstar 140.0 115.4 -NA C O 160.0 120.6 -NA CA NC 140.0 123.3 -NA CR NA 140.0 120.0 -NA CR NB 140.0 120.0 -NA P OP 85.8 102.38 -NB C5 Nstar 140.0 113.9 -NB CK Nstar 140.0 113.9 -NB CP Nstar 140.0 113.9 -NC C Nstar 140.0 118.6 -NC C O 160.0 122.5 -NC CB Nstar 140.0 126.2 -NC CQ NC 140.0 129.1 -Nstar C O 160.0 120.9 -Nstar CT OS 100.0 109.5 -O C O 160.0 126.0 -O C OH 160.0 120.0 -O C OS 160.0 125.0 -O2 C O2 160.0 126.0 -O2 CO O2 160.0 126.0 -O2 P O2 280.0 119.9 -O2 P OH 90.0 108.23 -O2 P OS 200.0 108.23 -OH P OS 90.0 102.6 -OP P OS 200.0 108.23 -OS CT OS 320.0 101.0 -OS P OS 90.0 102.6 -P OS P 200.0 120.5 -OP P OP 280.0 119.9 -OP P OQ 180.0 108.23 -OQ P OR 180.0 108.23 -OQ P OQ 180.0 108.23 -OR P OR 180.0 102.6 -OR P OP 200.0 108.23 -HO OQ P 200.0 113.28 -C OR P 200.0 120.5 -CA C OR 140.0 120.0 -CT OR P 200.0 120.5 -CT CT OR 100.0 109.5 -H1 CT OR 100.0 109.5 -OT P OT 280.0 119.9 -OV P OV 180.0 102.6 -OV P OT 200.0 108.23 -C OV P 200.0 120.5 -CA C OV 140.0 120.0 -CT OV P 200.0 120.5 -CT CT OV 100.0 109.5 -H1 CT OV 100.0 109.5 -OX P OX 280.0 119.9 -OZ P OZ 180.0 102.6 -OZ P OX 200.0 108.23 -C OZ P 200.0 120.5 -CA C OZ 140.0 120.0 -CT OZ P 200.0 120.5 -CT CT OZ 100.0 109.5 -H1 CT OZ 100.0 109.5 -CA CG CT 140.0 120.0 -CA CA CG 126.0 120.0 -CA CG CA 126.0 120.0 -CG CA HA 100.0 120.0 -CG CT HC 100.0 109.5 -CX CT CG 126.0 114.0 -CW NA P 153.4 125.1 -NA P OQ 85.8 102.38 -CT 3C OR 100.0 109.5 -CT 3C OZ 100.0 109.5 -H1 3C OR 100.0 109.5 -H1 3C OZ 100.0 109.5 -H1 2C OR 100.0 109.5 -H1 2C OZ 100.0 109.5 -2C OZ P 200.0 120.5 -2C OR P 200.0 120.5 -3C OR P 200.0 120.5 -3C OZ P 200.0 120.5 -CX 3C OZ 100.0 109.5 -CX 3C OR 100.0 109.5 -CX 2C OZ 100.0 109.5 -CX 2C OR 100.0 109.5 -cD cD cD 94.4 112.0 ! POPC -cD cC oC 136.1 123.1 -cD cC oS 138.5 112.0 -cD cD cC 127.6 110.5 -hA cA hA 78.9 108.3 -cA cA hA 92.7 110.0 -cD cA hA 92.7 110.0 -cA cD hL 92.7 110.0 -cA cA cA 126.4 110.6 -cD cD cA 126.4 110.6 -cA cA cD 126.4 110.6 -cA cA cB 127.1 111.4 -cA cB cB 128.7 123.4 -cA cB cA 125.4 116.5 -cA cB hB 91.3 117.3 -cB cA hA 94.1 110.5 -oS cC oC 151.9 123.3 -oP pA oP 280.0 119.9 ! from O2-P -O2 -cA nA cA 125.7 110.6 -cA cA nA 128.9 114.3 -oT pA oP 200.0 108.2 ! from O2-P -OS -oT cA cA 135.6 108.4 -pA oT cA 200.0 120.5 ! from CT-OS-P -oT pA oT 180.0 102.6 ! from OS-P -OS -cA cA oS 135.6 108.4 -cA oS cC 127.3 115.1 -hL cD cC 94.4 109.7 -hL cD hL 78.9 108.3 -hL cD cD 92.7 110.0 -hX cA hX 78.1 110.7 -nA cA hX 98.0 107.9 -hE cA cA 92.7 110.1 -hE cA hE 78.4 109.5 -cA cA hX 92.0 111.7 -oT cA hE 101.7 108.8 -hE cA oS 101.7 108.8 -cB cB cD 128.7 123.4 -cB cD hL 94.1 110.5 -cB cD cD 127.1 111.4 -cB cB hB 100.1 120.9 -cD cB hB 91.3 117.3 -cA cC oO 136.1 123.1 -oO cC oO 156.3 130.4 -cA nA hN 92.4 110.1 -hN nA hN 81.0 108.1 -cA cA cC 127.6 110.5 -cC cA nA 130.1 114.2 -cC cA hX 94.5 109.5 -hE cA oH 101.9 109.9 -cA oH hO 94.2 108.2 -cA cA oH 135.4 109.4 -hO oH pA 111.8 110.1 -oH pA oT 89.8 102.4 -oP pA oH 87.6 115.3 -cB cD cB 127.9 112.1 -cA cA nN 131.7 112.1 -cA nN cC 127.8 121.3 -cA nN hN 92.1 116.8 -cC nN hN 98.4 118.5 -cD cC nN 135.7 115.2 -hE cA nN 99.6 109.3 -nN cC oC 151.7 122.0 -cB cA oH 136.4 110.2 -cB cA hE 94.1 110.5 - -! Zero fc dual topology angles -3C CX 2C 0.0 120.0 - -! Ligand angle parameters -! Ligand angle parameters -c1 c2 c3 168.92 120.086 -c1 c2 cl11 168.92 120.086 -c1 c5 o12 168.92 120.086 -c1 c5 n13 168.92 120.086 -c1 c8 c10 168.92 120.086 -c1 c8 cl21 168.92 120.086 -c2 c1 c5 168.92 120.086 -c2 c1 c8 168.92 120.086 -c2 c3 c9 168.92 120.086 -c2 c3 h22 65.27 119.842 -c3 c2 cl11 168.92 120.086 -c3 c9 c10 168.92 120.086 -c3 c9 h25 65.27 119.842 -c4 c6 c7 168.92 120.086 -c4 c6 h23 65.27 119.842 -c4 n13 c5 157.12 120.468 -c4 n13 h27 74.21 118.060 -c4 c16 c15 168.92 120.086 -c4 c16 h28 65.27 119.842 -c5 c1 c8 168.92 120.086 -c5 n13 h27 74.21 118.060 -c6 c4 n13 168.92 120.086 -c6 c4 c16 168.92 120.086 -c6 c7 n14 168.92 120.086 -c6 c7 h24 65.27 119.842 -c7 c6 h23 65.27 119.842 -c7 n14 c15 289.97 117.904 -c8 c10 c9 168.92 120.086 -c8 c10 h26 65.27 119.842 -c9 c3 h22 65.27 119.842 -c9 c10 h26 65.27 119.842 -c10 c8 cl21 168.92 120.086 -c10 c9 h25 65.27 119.842 -o12 c5 n13 168.92 120.086 -n13 c4 c16 168.92 120.086 -n14 c7 h24 65.27 119.842 -n14 c15 c16 168.92 120.086 -n14 c15 n17 168.92 120.086 -c15 c16 h28 65.27 119.842 -c15 n17 c18 157.12 120.468 -c15 n17 h29 74.21 118.060 -c16 c15 n17 168.92 120.086 -n17 c18 o19 168.92 120.086 -n17 c18 c20 168.92 120.086 -c18 n17 h29 74.21 118.060 -c18 c20 h30 133.67 109.941 -c18 c20 h31 133.67 109.941 -c18 c20 h32 133.67 109.941 -o19 c18 c20 168.92 120.086 -h30 c20 h31 73.33 108.339 -h30 c20 h32 73.33 108.339 -h31 c20 h32 73.33 108.339 -! End ligand angle parameters - -! Ligand angle parameters -Xc1 Xc2 Xc3 168.92 120.086 -Xc1 Xc2 Xcl11 168.92 120.086 -Xc1 Xc5 Xo12 168.92 120.086 -Xc1 Xc5 Xn13 168.92 120.086 -Xc1 Xc8 Xc10 168.92 120.086 -Xc1 Xc8 Xcl21 168.92 120.086 -Xc2 Xc1 Xc5 168.92 120.086 -Xc2 Xc1 Xc8 168.92 120.086 -Xc2 Xc3 Xc9 168.92 120.086 -Xc2 Xc3 Xh23 65.27 119.842 -Xc3 Xc2 Xcl11 168.92 120.086 -Xc3 Xc9 Xc10 168.92 120.086 -Xc3 Xc9 Xh26 65.27 119.842 -Xc4 Xc6 Xc7 168.92 120.086 -Xc4 Xc6 Xh24 65.27 119.842 -Xc4 Xn13 Xc5 157.12 120.468 -Xc4 Xn13 Xh28 74.21 118.060 -Xc4 Xc16 Xc15 168.92 120.086 -Xc4 Xc16 Xh29 65.27 119.842 -Xc5 Xc1 Xc8 168.92 120.086 -Xc5 Xn13 Xh28 74.21 118.060 -Xc6 Xc4 Xn13 168.92 120.086 -Xc6 Xc4 Xc16 168.92 120.086 -Xc6 Xc7 Xn14 168.92 120.086 -Xc6 Xc7 Xh25 65.27 119.842 -Xc7 Xc6 Xh24 65.27 119.842 -Xc7 Xn14 Xc15 289.97 117.904 -Xc8 Xc10 Xc9 168.92 120.086 -Xc8 Xc10 Xh27 65.27 119.842 -Xc9 Xc3 Xh23 65.27 119.842 -Xc9 Xc10 Xh27 65.27 119.842 -Xc10 Xc8 Xcl21 168.92 120.086 -Xc10 Xc9 Xh26 65.27 119.842 -Xo12 Xc5 Xn13 168.92 120.086 -Xn13 Xc4 Xc16 168.92 120.086 -Xn14 Xc7 Xh25 65.27 119.842 -Xn14 Xc15 Xc16 168.92 120.086 -Xn14 Xc15 Xn17 168.92 120.086 -Xc15 Xc16 Xh29 65.27 119.842 -Xc15 Xn17 Xc18 157.12 120.468 -Xc15 Xn17 Xh30 74.21 118.060 -Xc16 Xc15 Xn17 168.92 120.086 -Xn17 Xc18 Xo19 168.92 120.086 -Xn17 Xc18 Xc20 168.92 120.086 -Xc18 Xn17 Xh30 74.21 118.060 -Xc18 Xc20 Xc22 133.67 109.941 -Xc18 Xc20 Xh31 133.67 109.941 -Xc18 Xc20 Xh32 133.67 109.941 -Xo19 Xc18 Xc20 168.92 120.086 -Xc20 Xc22 Xh33 133.67 109.941 -Xc20 Xc22 Xh34 133.67 109.941 -Xc20 Xc22 Xh35 133.67 109.941 -Xc22 Xc20 Xh31 133.67 109.941 -Xc22 Xc20 Xh32 133.67 109.941 -Xh31 Xc20 Xh32 73.33 108.339 -Xh33 Xc22 Xh34 73.33 108.339 -Xh33 Xc22 Xh35 73.33 108.339 -Xh34 Xc22 Xh35 73.33 108.339 -! End ligand angle parameters - -! End ligand angle parameter - -[torsions] -? 2C 2C ? 1.4 3.0 0.0 9.0 -? 2C CA ? 0.0 2.0 0.0 1.0 -? 2C CX ? 1.4 3.0 0.0 9.0 -? 2C S ? 1.0 3.0 0.0 3.0 -? 2C SH ? 0.75 3.0 0.0 3.0 -? 3C CX ? 1.4 3.0 0.0 9.0 -? C C ? 14.5 2.0 180.0 4.0 -? C C4 ? 8.7 2.0 180.0 4.0 -? C CA ? 14.5 2.0 180.0 4.0 -? C CB ? 12.0 2.0 180.0 4.0 -? C CM ? 8.7 2.0 180.0 4.0 -? C CS ? 8.7 2.0 180.0 4.0 -? C CT ? 0.0 2.0 0.0 6.0 -? C CX ? 0.0 2.0 0.0 6.0 -? C N ? 10.0 2.0 180.0 4.0 -? C NA ? 5.4 2.0 180.0 4.0 -? C NC ? 8.0 2.0 180.0 2.0 -? C Nstar ? 5.8 2.0 180.0 4.0 -? C O ? 11.2 2.0 180.0 4.0 -? C OH ? 4.6 2.0 180.0 2.0 -? C OS ? 5.4 2.0 180.0 2.0 -? C4 C4 ? 26.6 2.0 180.0 4.0 -? C4 CA ? 10.2 2.0 180.0 4.0 -? C4 CT ? 0.0 3.0 0.0 6.0 -? C4 Nstar ? 7.4 2.0 180.0 4.0 -? C5 NB ? 20.0 2.0 180.0 2.0 -? C5 Nstar ? 6.8 2.0 180.0 4.0 -? C8 C8 ? 1.4 3.0 0.0 9.0 -? C8 CX ? 1.4 3.0 0.0 9.0 -? C8 N2 ? 0.0 3.0 0.0 6.0 -? C8 N3 ? 1.4 3.0 0.0 9.0 -? CA CA ? 14.5 2.0 180.0 4.0 -? CA CB ? 14.0 2.0 180.0 4.0 -? CA CM ? 10.2 2.0 180.0 4.0 -? CA CN ? 14.5 2.0 180.0 4.0 -? CA CS ? 10.2 2.0 180.0 4.0 -? CA CT ? 0.0 2.0 0.0 6.0 -? CA N2 ? 9.6 2.0 180.0 4.0 -? CA NA ? 6.0 2.0 180.0 4.0 -? CA NC ? 9.6 2.0 180.0 2.0 -? CA OH ? 1.8 2.0 180.0 2.0 -? CB CB ? 21.8 2.0 180.0 4.0 -? CB CN ? 12.0 2.0 180.0 4.0 -? CB Cstar ? 6.7 2.0 180.0 4.0 -? CB NB ? 5.1 2.0 180.0 2.0 -? CB NC ? 8.3 2.0 180.0 2.0 -? CB Nstar ? 6.6 2.0 180.0 4.0 -? CC CT ? 0.0 2.0 0.0 6.0 -? CC CV ? 20.6 2.0 180.0 4.0 -? CC CW ? 21.5 2.0 180.0 4.0 -? CC NA ? 5.6 2.0 180.0 4.0 -? CC NB ? 4.8 2.0 180.0 2.0 -? CD CD ? 4.0 2.0 180.0 4.0 -? CD CM ? 26.6 2.0 180.0 4.0 -? CD CS ? 26.6 2.0 180.0 4.0 -? CD CT ? 0.0 2.0 0.0 6.0 -? CI CT ? 1.4 3.0 0.0 9.0 -? CI OH ? 0.5 3.0 0.0 3.0 -? CI OS ? 1.15 3.0 0.0 3.0 -? CK NB ? 20.0 2.0 180.0 2.0 -? CK Nstar ? 6.8 2.0 180.0 4.0 -? CM CM ? 26.6 2.0 180.0 4.0 -? CM CT ? 0.0 3.0 0.0 6.0 -? CM Nstar ? 7.4 2.0 180.0 4.0 -? CM OS ? 2.1 2.0 180.0 2.0 -? CN NA ? 6.1 2.0 180.0 4.0 -? CP NB ? 20.0 2.0 180.0 2.0 -? CP Nstar ? 6.8 2.0 180.0 4.0 -? CQ NC ? 13.6 2.0 180.0 2.0 -? CR NA ? 9.3 2.0 180.0 4.0 -? CR NB ? 10.0 2.0 180.0 2.0 -? CS CS ? 26.6 2.0 180.0 4.0 -? CS CT ? 0.0 3.0 0.0 6.0 -? CS Nstar ? 7.4 2.0 180.0 4.0 -? CS OS ? 2.1 2.0 180.0 2.0 -? CT CT ? 1.4 3.0 0.0 9.0 -? CT CX ? 1.4 3.0 0.0 9.0 -? CT CY ? 0.0 1.0 0.0 3.0 -? CT CZ ? 0.0 1.0 0.0 3.0 -? CT Cstar ? 0.0 2.0 0.0 6.0 -? CT N ? 0.0 2.0 0.0 6.0 -? CT N2 ? 0.0 3.0 0.0 6.0 -? CT N3 ? 1.4 3.0 0.0 9.0 -? CT NT ? 1.8 3.0 0.0 6.0 -? CT Nstar ? 0.0 2.0 0.0 6.0 -? CT OH ? 0.5 3.0 0.0 3.0 -? CT OS ? 1.15 3.0 0.0 3.0 -? CT S ? 1.0 3.0 0.0 3.0 -? CT SH ? 0.75 3.0 0.0 3.0 -? CV NB ? 4.8 2.0 180.0 2.0 -? CW Cstar ? 26.1 2.0 180.0 4.0 -? CW NA ? 6.0 2.0 180.0 4.0 -? CX N ? 0.0 2.0 0.0 6.0 -? CX N3 ? 1.4 3.0 0.0 9.0 -? OH P ? 0.75 3.0 0.0 3.0 -? OS P ? 0.75 3.0 0.0 3.0 -2C 2C C N 0.042 -4.0 0.0 1.0 -2C 2C C N 0.085 -3.0 180.0 1.0 -2C 2C C N 0.845 -2.0 180.0 1.0 -2C 2C C N 0.609 1.0 180.0 1.0 -2C 2C C O 0.0 1.0 0.0 1.0 -2C 2C C OH 0.066 -4.0 180.0 1.0 -2C 2C C OH 0.025 -3.0 180.0 1.0 -2C 2C C OH 1.104 -2.0 180.0 1.0 -2C 2C C OH 0.824 1.0 180.0 1.0 -2C 2C CO O2 0.064 -4.0 0.0 1.0 -2C 2C CO O2 0.39 2.0 180.0 1.0 -2C 2C CX C 0.145 -4.0 0.0 1.0 -2C 2C CX C 0.144 -3.0 0.0 1.0 -2C 2C CX C 0.393 -2.0 180.0 1.0 -2C 2C CX C 0.421 1.0 180.0 1.0 -2C 2C CX N 0.078 -4.0 0.0 1.0 -2C 2C CX N 0.144 -3.0 0.0 1.0 -2C 2C CX N 0.184 -2.0 180.0 1.0 -2C 2C CX N 0.1 1.0 180.0 1.0 -2C 2C CX N3 0.078 -4.0 0.0 1.0 -2C 2C CX N3 0.144 -3.0 0.0 1.0 -2C 2C CX N3 0.184 -2.0 180.0 1.0 -2C 2C CX N3 0.1 1.0 180.0 1.0 -2C 2C S CT 0.057 -4.0 0.0 1.0 -2C 2C S CT 0.414 -3.0 0.0 1.0 -2C 2C S CT 0.442 -2.0 0.0 1.0 -2C 2C S CT 0.247 1.0 180.0 1.0 -2C 3C CT HC 0.16 3.0 0.0 1.0 -2C 3C CX C 0.115 -4.0 0.0 1.0 -2C 3C CX C 0.113 -3.0 0.0 1.0 -2C 3C CX C 0.735 -2.0 180.0 1.0 -2C 3C CX C 0.162 1.0 0.0 1.0 -2C 3C CX N 0.097 -4.0 180.0 1.0 -2C 3C CX N 0.113 -3.0 0.0 1.0 -2C 3C CX N 0.144 -2.0 180.0 1.0 -2C 3C CX N 0.31 1.0 0.0 1.0 -2C 3C CX N3 0.097 -4.0 180.0 1.0 -2C 3C CX N3 0.113 -3.0 0.0 1.0 -2C 3C CX N3 0.144 -2.0 180.0 1.0 -2C 3C CX N3 0.31 1.0 0.0 1.0 -2C C OH HO 0.113 -4.0 0.0 1.0 -2C C OH HO 0.479 -3.0 0.0 1.0 -2C C OH HO 2.706 -2.0 180.0 1.0 -2C C OH HO 0.448 1.0 180.0 1.0 -2C CC CV H4 5.15 2.0 180.0 1.0 -2C CC CV NB 5.15 2.0 180.0 1.0 -2C CC CW H4 5.375 2.0 180.0 1.0 -2C CC CW NA 5.375 2.0 180.0 1.0 -2C CC NA CR 1.4 2.0 180.0 1.0 -2C CC NA H 1.4 2.0 180.0 1.0 -2C CC NB CR 2.4 2.0 180.0 1.0 -2C CX C N 0.0 -4.0 0.0 1.0 -2C CX C N 0.4 -3.0 0.0 1.0 -2C CX C N 0.2 -2.0 0.0 1.0 -2C CX C N 0.2 1.0 0.0 1.0 -2C CX N C 0.0 -4.0 0.0 1.0 -2C CX N C 0.8 -3.0 0.0 1.0 -2C CX N C 1.8 -2.0 0.0 1.0 -2C CX N C 2.0 1.0 0.0 1.0 -2C S CT H1 1.0 3.0 0.0 3.0 -2C S S 2C 0.379 -4.0 0.0 1.0 -2C S S 2C 0.682 -3.0 0.0 1.0 -2C S S 2C 4.48 -2.0 0.0 1.0 -2C S S 2C 0.42 1.0 0.0 1.0 -2C S S EP 0.0 3.0 0.0 1.0 -3C 2C CT HC 0.16 3.0 0.0 1.0 -3C 2C CX C 0.19 -4.0 0.0 1.0 -3C 2C CX C 0.144 -3.0 0.0 1.0 -3C 2C CX C 0.62 -2.0 180.0 1.0 -3C 2C CX C 0.706 1.0 0.0 1.0 -3C 2C CX N 0.073 -4.0 0.0 1.0 -3C 2C CX N 0.144 -3.0 0.0 1.0 -3C 2C CX N 0.259 -2.0 180.0 1.0 -3C 2C CX N 0.098 1.0 0.0 1.0 -3C 2C CX N3 0.073 -4.0 0.0 1.0 -3C 2C CX N3 0.144 -3.0 0.0 1.0 -3C 2C CX N3 0.259 -2.0 180.0 1.0 -3C 2C CX N3 0.098 1.0 0.0 1.0 -3C CX C N 0.0 -4.0 0.0 1.0 -3C CX C N 0.4 -3.0 0.0 1.0 -3C CX C N 0.2 -2.0 0.0 1.0 -3C CX C N 0.2 1.0 0.0 1.0 -3C CX N C 0.0 -4.0 0.0 1.0 -3C CX N C 0.8 -3.0 0.0 1.0 -3C CX N C 1.8 -2.0 0.0 1.0 -3C CX N C 2.0 1.0 0.0 1.0 -Br CT CT Br 0.0 -3.0 0.0 1.0 -Br CT CT Br 0.0 1.0 180.0 1.0 -Br CT CT H1 0.0 -3.0 0.0 1.0 -Br CT CT H1 0.55 1.0 0.0 1.0 -Br CT CT HC 0.0 -3.0 0.0 1.0 -Br CT CT HC 0.55 1.0 0.0 1.0 -C 2C 2C CX 0.138 -4.0 0.0 1.0 -C 2C 2C CX 0.412 -3.0 180.0 1.0 -C 2C 2C CX 0.083 -2.0 0.0 1.0 -C 2C 2C CX 0.196 1.0 180.0 1.0 -C 2C CX C 0.107 -4.0 0.0 1.0 -C 2C CX C 0.033 -3.0 0.0 1.0 -C 2C CX C 0.303 -2.0 180.0 1.0 -C 2C CX C 1.046 1.0 0.0 1.0 -C 2C CX N 0.059 -4.0 0.0 1.0 -C 2C CX N 0.033 -3.0 0.0 1.0 -C 2C CX N 0.297 -2.0 180.0 1.0 -C 2C CX N 0.688 1.0 180.0 1.0 -C 2C CX N3 0.059 -4.0 0.0 1.0 -C 2C CX N3 0.033 -3.0 0.0 1.0 -C 2C CX N3 0.297 -2.0 180.0 1.0 -C 2C CX N3 0.688 1.0 180.0 1.0 -C CX 2C CO 0.154 -4.0 0.0 1.0 -C CX 2C CO 0.058 -3.0 0.0 1.0 -C CX 2C CO 0.459 -2.0 180.0 1.0 -C CX 2C CO 0.424 1.0 0.0 1.0 -C CX 2C OH 0.129 -4.0 0.0 1.0 -C CX 2C OH 0.401 -3.0 0.0 1.0 -C CX 2C OH 0.218 -2.0 180.0 1.0 -C CX 2C OH 0.661 1.0 180.0 1.0 -C CX 2C S 0.278 -4.0 0.0 1.0 -C CX 2C S 0.323 -3.0 0.0 1.0 -C CX 2C S 0.394 -2.0 180.0 1.0 -C CX 2C S 0.602 1.0 0.0 1.0 -C CX 2C SH 0.075 -4.0 0.0 1.0 -C CX 2C SH 0.251 -3.0 0.0 1.0 -C CX 2C SH 0.337 -2.0 180.0 1.0 -C CX 2C SH 0.269 1.0 180.0 1.0 -C CX 3C CT 0.112 -4.0 0.0 1.0 -C CX 3C CT 0.148 -3.0 0.0 1.0 -C CX 3C CT 0.289 -2.0 180.0 1.0 -C CX 3C CT 0.406 1.0 180.0 1.0 -C CX 3C OH 0.156 -4.0 0.0 1.0 -C CX 3C OH 0.315 -3.0 0.0 1.0 -C CX 3C OH 0.119 -2.0 180.0 1.0 -C CX 3C OH 0.697 1.0 180.0 1.0 -C CX C8 C8 1.4 3.0 0.0 9.0 -C CX CT CA 0.012 -4.0 180.0 1.0 -C CX CT CA 0.192 -3.0 0.0 1.0 -C CX CT CA 0.469 -2.0 180.0 1.0 -C CX CT CA 0.055 1.0 0.0 1.0 -C CX CT CC 0.025 -4.0 0.0 1.0 -C CX CT CC 0.219 -3.0 0.0 1.0 -C CX CT CC 0.244 -2.0 180.0 1.0 -C CX CT CC 0.143 1.0 180.0 1.0 -C CX CT Cstar 0.074 -4.0 0.0 1.0 -C CX CT Cstar 0.234 -3.0 0.0 1.0 -C CX CT Cstar 0.353 -2.0 180.0 1.0 -C CX CT Cstar 0.017 1.0 180.0 1.0 -C CX N C 0.0 -4.0 0.0 1.0 -C CX N C 0.42 -3.0 0.0 1.0 -C CX N C 0.27 -2.0 0.0 1.0 -C CX N C 0.0 1.0 0.0 1.0 -C N CT CT 0.0 -4.0 0.0 1.0 -C N CT CT 0.4 -3.0 0.0 1.0 -C N CT CT 2.0 -2.0 0.0 1.0 -C N CT CT 2.0 1.0 0.0 1.0 -C N CX C8 0.0 -4.0 0.0 1.0 -C N CX C8 0.8 -3.0 0.0 1.0 -C N CX C8 1.8 -2.0 0.0 1.0 -C N CX C8 2.0 1.0 0.0 1.0 -C N CX CT 0.0 -4.0 0.0 1.0 -C N CX CT 0.8 -3.0 0.0 1.0 -C N CX CT 1.8 -2.0 0.0 1.0 -C N CX CT 2.0 1.0 0.0 1.0 -C OS CT CT 0.383 -3.0 0.0 1.0 -C OS CT CT 0.8 1.0 180.0 1.0 -C4 C4 C O 0.3 -3.0 0.0 1.0 -C4 C4 C O 2.175 2.0 180.0 1.0 -C4 C4 CT HC 0.38 -3.0 180.0 1.0 -C4 C4 CT HC 1.15 1.0 0.0 1.0 -C4 Nstar CT OS 0.31033 -4.0 32.159 1.0 -C4 Nstar CT OS 0.93747 -3.0 185.8774 1.0 -C4 Nstar CT OS 1.63459 -2.0 16.4766 1.0 -C4 Nstar CT OS 1.22506 1.0 146.9892 1.0 -C5 Nstar CT OS 0.30917 -4.0 19.0921 1.0 -C5 Nstar CT OS 0.45754 -3.0 171.5787 1.0 -C5 Nstar CT OS 1.07403 -2.0 15.636 1.0 -C5 Nstar CT OS 0.96561 1.0 68.7902 1.0 -C8 C8 C8 C8 0.18 -3.0 0.0 1.0 -C8 C8 C8 C8 0.25 -2.0 180.0 1.0 -C8 C8 C8 C8 0.2 1.0 180.0 1.0 -C8 C8 C8 CX 0.18 -3.0 0.0 1.0 -C8 C8 C8 CX 0.25 -2.0 180.0 1.0 -C8 C8 C8 CX 0.2 1.0 180.0 1.0 -C8 C8 C8 HC 0.16 3.0 0.0 1.0 -C8 C8 C8 N2 1.4 3.0 0.0 9.0 -C8 C8 C8 N3 1.4 3.0 0.0 9.0 -C8 C8 CX N 1.4 3.0 0.0 9.0 -C8 C8 CX N3 1.4 3.0 0.0 9.0 -C8 C8 N2 CA 0.0 -3.0 0.0 1.0 -C8 C8 N2 CA 0.0 1.0 0.0 1.0 -C8 C8 N3 H 1.4 3.0 0.0 9.0 -C8 CX C N 0.0 -4.0 0.0 1.0 -C8 CX C N 0.4 -3.0 0.0 1.0 -C8 CX C N 0.2 -2.0 0.0 1.0 -C8 CX C N 0.2 1.0 0.0 1.0 -C8 N2 CA N2 0.0 -4.0 0.0 1.0 -C8 N2 CA N2 2.4 2.0 180.0 1.0 -CA C OH HO 0.065 -4.0 0.0 1.0 -CA C OH HO 0.0 -3.0 0.0 1.0 -CA C OH HO 0.883 -2.0 180.0 1.0 -CA C OH HO 0.0 1.0 0.0 1.0 -CA CA CT CX 0.048 -4.0 180.0 1.0 -CA CA CT CX 0.0 -3.0 0.0 1.0 -CA CA CT CX 0.069 -2.0 180.0 1.0 -CA CA CT CX 0.0 1.0 0.0 1.0 -CA CT CX N 0.007 -4.0 180.0 1.0 -CA CT CX N 0.192 -3.0 0.0 1.0 -CA CT CX N 0.29 -2.0 180.0 1.0 -CA CT CX N 0.012 1.0 180.0 1.0 -CA CT CX N3 0.007 -4.0 180.0 1.0 -CA CT CX N3 0.192 -3.0 0.0 1.0 -CA CT CX N3 0.29 -2.0 180.0 1.0 -CA CT CX N3 0.012 1.0 180.0 1.0 -CA OS P OP 0.0 -3.0 180.0 1.0 -CA OS P OP 0.0 1.0 180.0 1.0 -CB Cstar 2C HC 0.0 2.0 0.0 1.0 -CB Cstar CT CX 0.095 -4.0 180.0 1.0 -CB Cstar CT CX 0.819 -3.0 0.0 1.0 -CB Cstar CT CX 0.408 -2.0 0.0 1.0 -CB Cstar CT CX 0.365 1.0 0.0 1.0 -CC CT CX N 0.089 -4.0 0.0 1.0 -CC CT CX N 0.219 -3.0 0.0 1.0 -CC CT CX N 0.221 -2.0 180.0 1.0 -CC CT CX N 0.306 1.0 180.0 1.0 -CC CT CX N3 0.089 -4.0 0.0 1.0 -CC CT CX N3 0.219 -3.0 0.0 1.0 -CC CT CX N3 0.221 -2.0 180.0 1.0 -CC CT CX N3 0.306 1.0 180.0 1.0 -CC NA P OP 0.24 3.0 0.0 1.0 -CI CT CT CT 0.18 -3.0 0.0 1.0 -CI CT CT CT 0.25 -2.0 180.0 1.0 -CI CT CT CT 0.2 1.0 180.0 1.0 -CI CT OS CT 0.383 -3.0 0.0 1.0 -CI CT OS CT 0.1 2.0 180.0 1.0 -CI OS P OH 0.354858 -3.0 357.24748 1.0 -CI OS P OH 1.256531 -2.0 351.9596 1.0 -CI OS P OH 0.185181 1.0 31.79508 1.0 -CI OS P OS 0.354858 -3.0 357.24748 1.0 -CI OS P OS 1.256531 -2.0 351.9596 1.0 -CI OS P OS 0.185181 1.0 31.79508 1.0 -CK Nstar CT OS 0.0 -2.0 0.0 1.0 -CK Nstar CT OS 2.5 1.0 0.0 1.0 -CM CM C O 0.3 -3.0 0.0 1.0 -CM CM C O 2.175 2.0 180.0 1.0 -CM CM CT HC 0.38 -3.0 180.0 1.0 -CM CM CT HC 1.15 1.0 0.0 1.0 -CM CM OS EP 0.0 2.0 180.0 1.0 -CM Nstar CT OS 0.0 -2.0 0.0 1.0 -CM Nstar CT OS 2.5 1.0 0.0 1.0 -CO 2C 2C CX 0.056 -4.0 180.0 1.0 -CO 2C 2C CX 0.608 -3.0 180.0 1.0 -CO 2C 2C CX 0.222 -2.0 180.0 1.0 -CO 2C 2C CX 1.367 1.0 180.0 1.0 -CO 2C CX N 0.089 -4.0 0.0 1.0 -CO 2C CX N 0.058 -3.0 0.0 1.0 -CO 2C CX N 0.647 -2.0 180.0 1.0 -CO 2C CX N 2.154 1.0 180.0 1.0 -CO 2C CX N3 0.089 -4.0 0.0 1.0 -CO 2C CX N3 0.058 -3.0 0.0 1.0 -CO 2C CX N3 0.647 -2.0 180.0 1.0 -CO 2C CX N3 2.154 1.0 180.0 1.0 -CP Nstar CT OS 0.25602 -4.0 3.9746 1.0 -CP Nstar CT OS 0.44273 -3.0 168.6503 1.0 -CP Nstar CT OS 1.06546 -2.0 6.2286 1.0 -CP Nstar CT OS 0.7051 1.0 74.7558 1.0 -CR NA P OP 0.0 3.0 0.0 1.0 -CS CS C O 0.3 -3.0 0.0 1.0 -CS CS C O 2.175 2.0 180.0 1.0 -CS CS CT HC 0.38 -3.0 180.0 1.0 -CS CS CT HC 1.15 1.0 0.0 1.0 -CS CS OS EP 0.0 2.0 180.0 1.0 -CS Nstar CT OS 0.35148 -4.0 16.0016 1.0 -CS Nstar CT OS 0.5815 -3.0 179.3474 1.0 -CS Nstar CT OS 1.74876 -2.0 16.7648 1.0 -CS Nstar CT OS 1.02514 1.0 149.8583 1.0 -CT 2C 3C CT 0.224 -4.0 0.0 1.0 -CT 2C 3C CT 0.107 -3.0 0.0 1.0 -CT 2C 3C CT 0.077 -2.0 180.0 1.0 -CT 2C 3C CT 0.202 1.0 0.0 1.0 -CT 2C 3C CX 0.23 -4.0 0.0 1.0 -CT 2C 3C CX 0.107 -3.0 0.0 1.0 -CT 2C 3C CX 0.053 -2.0 0.0 1.0 -CT 2C 3C CX 0.447 1.0 0.0 1.0 -CT 2C 3C HC 0.16 3.0 0.0 1.0 -CT 3C 2C CX 0.179 -4.0 0.0 1.0 -CT 3C 2C CX 0.142 -3.0 0.0 1.0 -CT 3C 2C CX 0.027 -2.0 180.0 1.0 -CT 3C 2C CX 0.379 1.0 0.0 1.0 -CT 3C 2C HC 0.16 3.0 0.0 1.0 -CT 3C CT HC 0.16 3.0 0.0 1.0 -CT 3C CX N 0.001 -4.0 180.0 1.0 -CT 3C CX N 0.148 -3.0 0.0 1.0 -CT 3C CX N 0.216 -2.0 180.0 1.0 -CT 3C CX N 0.337 1.0 0.0 1.0 -CT 3C CX N3 0.001 -4.0 180.0 1.0 -CT 3C CX N3 0.148 -3.0 0.0 1.0 -CT 3C CX N3 0.216 -2.0 180.0 1.0 -CT 3C CX N3 0.337 1.0 0.0 1.0 -CT 3C OH HO 0.048 -4.0 0.0 1.0 -CT 3C OH HO 0.236 -3.0 0.0 1.0 -CT 3C OH HO 0.079 -2.0 180.0 1.0 -CT 3C OH HO 0.643 1.0 0.0 1.0 -CT C N EP 0.0 2.0 180.0 1.0 -CT CM CM CT 6.65 -2.0 180.0 1.0 -CT CM CM CT 1.9 1.0 180.0 1.0 -CT CS CS CT 6.65 -2.0 180.0 1.0 -CT CS CS CT 1.9 1.0 180.0 1.0 -CT CT C N 0.0 -4.0 0.0 1.0 -CT CT C N 0.4 -3.0 0.0 1.0 -CT CT C N 0.2 -2.0 0.0 1.0 -CT CT C N 0.2 1.0 0.0 1.0 -CT CT CI OH 0.96283 -3.0 348.09535 1.0 -CT CT CI OH 0.092102 -2.0 295.63279 1.0 -CT CT CI OH 1.17804 1.0 190.97653 1.0 -CT CT CI OS 0.96283 -3.0 348.09535 1.0 -CT CT CI OS 0.092102 -2.0 295.63279 1.0 -CT CT CI OS 1.17804 1.0 190.97653 1.0 -CT CT CT CT 0.18 -3.0 0.0 1.0 -CT CT CT CT 0.25 -2.0 180.0 1.0 -CT CT CT CT 0.2 1.0 180.0 1.0 -CT CT CT CX 0.18 -3.0 0.0 1.0 -CT CT CT CX 0.25 -2.0 180.0 1.0 -CT CT CT CX 0.2 1.0 180.0 1.0 -CT CT CT HC 0.16 3.0 0.0 1.0 -CT CT NT CT 0.3 -3.0 0.0 1.0 -CT CT NT CT 0.48 2.0 180.0 1.0 -CT CT NT EP 0.0 3.0 0.0 1.0 -CT CT OH EP 0.0 3.0 0.0 1.0 -CT CT OH HO 0.16 -3.0 0.0 1.0 -CT CT OH HO 0.25 1.0 0.0 1.0 -CT CT OS CT 0.383 -3.0 0.0 1.0 -CT CT OS CT 0.1 2.0 180.0 1.0 -CT CT OS EP 0.0 3.0 0.0 1.0 -CT CX C N 0.0 -4.0 0.0 1.0 -CT CX C N 0.4 -3.0 0.0 1.0 -CT CX C N 0.2 -2.0 0.0 1.0 -CT CX C N 0.2 1.0 0.0 1.0 -CT CZ CZ HZ 0.0 1.0 0.0 1.0 -CT OS C O 2.7 -2.0 180.0 1.0 -CT OS C O 1.4 1.0 180.0 1.0 -CT OS CT Nstar 0.383 -3.0 0.0 1.0 -CT OS CT Nstar 0.65 2.0 0.0 1.0 -CT OS CT OS 0.1 -3.0 0.0 1.0 -CT OS CT OS 0.85 -2.0 180.0 1.0 -CT OS CT OS 1.35 1.0 180.0 1.0 -CT OS P OH 0.25 -3.0 0.0 1.0 -CT OS P OH 1.2 2.0 0.0 1.0 -CT OS P OS 0.25 -3.0 0.0 1.0 -CT OS P OS 1.2 2.0 0.0 1.0 -CT S S CT 0.6 -3.0 0.0 1.0 -CT S S CT 3.5 2.0 0.0 1.0 -CT S S EP 0.0 3.0 0.0 1.0 -CV CC 2C HC 0.0 2.0 0.0 1.0 -CV CC CT CX 0.01 -4.0 180.0 1.0 -CV CC CT CX 0.122 -3.0 180.0 1.0 -CV CC CT CX 0.75 -2.0 0.0 1.0 -CV CC CT CX 0.674 1.0 180.0 1.0 -CW CC 2C HC 0.0 2.0 0.0 1.0 -CW Cstar 2C HC 0.0 2.0 0.0 1.0 -CW Cstar CT CX 0.0 -4.0 0.0 1.0 -CW Cstar CT CX 0.0 -3.0 0.0 1.0 -CW Cstar CT CX 0.0 -2.0 0.0 1.0 -CW Cstar CT CX 0.0 1.0 0.0 1.0 -CX 2C 2C HC 0.16 3.0 0.0 1.0 -CX 2C 2C S 0.028 -4.0 0.0 1.0 -CX 2C 2C S 0.016 -3.0 0.0 1.0 -CX 2C 2C S 0.245 -2.0 0.0 1.0 -CX 2C 2C S 0.417 1.0 0.0 1.0 -CX 2C 3C HC 0.16 3.0 0.0 1.0 -CX 2C C N 0.008 -4.0 0.0 1.0 -CX 2C C N 0.301 -3.0 180.0 1.0 -CX 2C C N 0.485 -2.0 180.0 1.0 -CX 2C C N 0.828 1.0 180.0 1.0 -CX 2C C O 0.0 1.0 0.0 1.0 -CX 2C C OH 0.199 -4.0 180.0 1.0 -CX 2C C OH 0.008 -3.0 0.0 1.0 -CX 2C C OH 0.575 -2.0 180.0 1.0 -CX 2C C OH 1.199 1.0 180.0 1.0 -CX 2C CO O2 0.031 -4.0 180.0 1.0 -CX 2C CO O2 0.0 -3.0 0.0 1.0 -CX 2C CO O2 0.769 -2.0 180.0 1.0 -CX 2C CO O2 0.0 1.0 0.0 1.0 -CX 2C OH HO 0.007 -4.0 0.0 1.0 -CX 2C OH HO 0.267 -3.0 0.0 1.0 -CX 2C OH HO 0.444 -2.0 0.0 1.0 -CX 2C OH HO 0.211 1.0 0.0 1.0 -CX 2C S S 0.135 -4.0 180.0 1.0 -CX 2C S S 0.302 -3.0 0.0 1.0 -CX 2C S S 0.666 -2.0 0.0 1.0 -CX 2C S S 0.056 1.0 0.0 1.0 -CX 2C SH HS 0.03 -4.0 0.0 1.0 -CX 2C SH HS 0.252 -3.0 0.0 1.0 -CX 2C SH HS 0.612 -2.0 0.0 1.0 -CX 2C SH HS 0.092 1.0 0.0 1.0 -CX 3C 2C HC 0.16 3.0 0.0 1.0 -CX 3C CT HC 0.16 3.0 0.0 1.0 -CX 3C OH HO 0.013 -4.0 0.0 1.0 -CX 3C OH HO 0.236 -3.0 0.0 1.0 -CX 3C OH HO 0.251 -2.0 0.0 1.0 -CX 3C OH HO 0.006 1.0 180.0 1.0 -CX C8 C8 HC 0.16 3.0 0.0 1.0 -CX CT C N 0.0 -4.0 0.0 1.0 -CX CT C N 0.4 -3.0 0.0 1.0 -CX CT C N 0.2 -2.0 0.0 1.0 -CX CT C N 0.2 1.0 0.0 1.0 -CX CT CC NA 0.037 -4.0 180.0 1.0 -CX CT CC NA 0.686 -3.0 0.0 1.0 -CX CT CC NA 0.392 -2.0 180.0 1.0 -CX CT CC NA 0.16 1.0 180.0 1.0 -CX CT CC NB 0.047 -4.0 180.0 1.0 -CX CT CC NB 0.74 -3.0 0.0 1.0 -CX CT CC NB 0.204 -2.0 0.0 1.0 -CX CT CC NB 0.69 1.0 0.0 1.0 -CX CT CT HC 0.16 3.0 0.0 1.0 -CX CT OH HO 0.16 -3.0 0.0 1.0 -CX CT OH HO 0.25 1.0 0.0 1.0 -Cl CT CT Cl 0.0 -3.0 0.0 1.0 -Cl CT CT Cl 0.45 1.0 180.0 1.0 -Cl CT CT H1 0.0 -3.0 0.0 1.0 -Cl CT CT H1 0.25 1.0 0.0 1.0 -Cl CT CT HC 0.0 -3.0 0.0 1.0 -Cl CT CT HC 0.25 1.0 0.0 1.0 -Cstar CT CX N 0.031 -4.0 0.0 1.0 -Cstar CT CX N 0.234 -3.0 0.0 1.0 -Cstar CT CX N 0.313 -2.0 180.0 1.0 -Cstar CT CX N 0.079 1.0 0.0 1.0 -Cstar CT CX N3 0.031 -4.0 0.0 1.0 -Cstar CT CX N3 0.234 -3.0 0.0 1.0 -Cstar CT CX N3 0.313 -2.0 180.0 1.0 -Cstar CT CX N3 0.079 1.0 0.0 1.0 -EP N C O 0.0 2.0 180.0 1.0 -EP NT CT H1 0.0 3.0 0.0 1.0 -EP OH CT H1 0.0 3.0 0.0 1.0 -EP OS CM H4 0.0 2.0 180.0 1.0 -EP OS CM HA 0.0 2.0 180.0 1.0 -EP OS CS H4 0.0 2.0 180.0 1.0 -EP OS CS HA 0.0 2.0 180.0 1.0 -EP OS CT H1 0.0 3.0 0.0 1.0 -EP OS CT H2 0.0 3.0 0.0 1.0 -EP S S EP 0.0 3.0 0.0 1.0 -F CT CT F 0.0 -3.0 0.0 1.0 -F CT CT F 1.2 1.0 180.0 1.0 -F CT CT H1 0.0 -3.0 0.0 1.0 -F CT CT H1 0.19 1.0 0.0 1.0 -F CT CT HC 0.0 -3.0 0.0 1.0 -F CT CT HC 0.19 1.0 0.0 1.0 -H N C O 2.5 -2.0 180.0 1.0 -H N C O 2.0 1.0 0.0 1.0 -H N2 CA N2 0.0 -4.0 0.0 1.0 -H N2 CA N2 2.4 2.0 180.0 1.0 -H1 2C OH HO 0.5 3.0 0.0 3.0 -H1 3C CT HC 1.4 3.0 0.0 9.0 -H1 3C OH HO 0.5 3.0 0.0 3.0 -H1 CI CT OH 0.0 -3.0 0.0 1.0 -H1 CI CT OH 0.25 1.0 0.0 1.0 -H1 CI CT OS 0.0 -3.0 0.0 1.0 -H1 CI CT OS 0.25 1.0 0.0 1.0 -H1 CT C O 0.08 -3.0 180.0 1.0 -H1 CT C O 0.0 -2.0 0.0 1.0 -H1 CT C O 0.8 1.0 0.0 1.0 -H1 CT CI OH 0.0 -3.0 0.0 1.0 -H1 CT CI OH 0.25 1.0 0.0 1.0 -H1 CT CI OS 0.0 -3.0 0.0 1.0 -H1 CT CI OS 0.25 1.0 0.0 1.0 -H1 CT CT OH 0.0 -3.0 0.0 1.0 -H1 CT CT OH 0.25 1.0 0.0 1.0 -H1 CT CT OS 0.0 -3.0 0.0 1.0 -H1 CT CT OS 0.25 1.0 0.0 1.0 -H1 CX 2C OH 0.0 -3.0 0.0 1.0 -H1 CX 2C OH 0.25 1.0 0.0 1.0 -H1 CX 3C OH 0.0 -3.0 0.0 1.0 -H1 CX 3C OH 0.25 1.0 0.0 1.0 -H1 CX C O 0.08 -3.0 180.0 1.0 -H1 CX C O 0.0 -2.0 0.0 1.0 -H1 CX C O 0.8 1.0 0.0 1.0 -H1 CX CT OH 0.0 -3.0 0.0 1.0 -H1 CX CT OH 0.25 1.0 0.0 1.0 -HC 2C 2C HC 0.15 3.0 0.0 1.0 -HC 2C 3C HC 0.15 3.0 0.0 1.0 -HC 2C C N 0.0 2.0 0.0 1.0 -HC 2C C O 0.08 -3.0 180.0 1.0 -HC 2C C O 0.0 -2.0 0.0 1.0 -HC 2C C O 0.8 1.0 0.0 1.0 -HC 2C C OH 0.0 2.0 0.0 1.0 -HC 2C CC NA 0.0 2.0 0.0 1.0 -HC 2C CC NB 0.0 2.0 0.0 1.0 -HC 2C CO O2 0.0 2.0 0.0 1.0 -HC 2C CT HC 0.15 3.0 0.0 1.0 -HC 3C CT HC 0.15 3.0 0.0 1.0 -HC C8 C8 HC 0.15 3.0 0.0 1.0 -HC CT 3C OH 0.0 -3.0 0.0 1.0 -HC CT 3C OH 0.25 1.0 0.0 1.0 -HC CT C O 0.08 -3.0 180.0 1.0 -HC CT C O 0.0 -2.0 0.0 1.0 -HC CT C O 0.8 1.0 0.0 1.0 -HC CT CT HC 0.15 3.0 0.0 1.0 -HC CT CT OH 0.0 -3.0 0.0 1.0 -HC CT CT OH 0.25 1.0 0.0 1.0 -HC CT CT OS 0.0 -3.0 0.0 1.0 -HC CT CT OS 0.25 1.0 0.0 1.0 -HO OH C O 2.3 -2.0 180.0 1.0 -HO OH C O 1.9 1.0 0.0 1.0 -N C CX N 0.0 -4.0 0.0 1.0 -N C CX N 0.55 -3.0 180.0 1.0 -N C CX N 1.58 -2.0 180.0 1.0 -N C CX N 0.45 1.0 180.0 1.0 -N CT CT OH 0.0 -4.0 0.0 1.0 -N CT CT OH 0.156 -3.0 0.0 1.0 -N CT CT OH 1.49 -2.0 0.0 1.0 -N CT CT OH 0.0 1.0 0.0 1.0 -N CX 2C OH 0.16 -4.0 0.0 1.0 -N CX 2C OH 0.401 -3.0 0.0 1.0 -N CX 2C OH 0.246 -2.0 180.0 1.0 -N CX 2C OH 0.666 1.0 0.0 1.0 -N CX 2C S 0.064 -4.0 0.0 1.0 -N CX 2C S 0.323 -3.0 0.0 1.0 -N CX 2C S 0.021 -2.0 180.0 1.0 -N CX 2C S 0.469 1.0 0.0 1.0 -N CX 2C SH 0.033 -4.0 0.0 1.0 -N CX 2C SH 0.251 -3.0 0.0 1.0 -N CX 2C SH 0.486 -2.0 180.0 1.0 -N CX 2C SH 0.154 1.0 0.0 1.0 -N CX 3C OH 0.095 -4.0 0.0 1.0 -N CX 3C OH 0.315 -3.0 0.0 1.0 -N CX 3C OH 0.006 -2.0 0.0 1.0 -N CX 3C OH 0.674 1.0 0.0 1.0 -N3 CX 2C OH 0.16 -4.0 0.0 1.0 -N3 CX 2C OH 0.401 -3.0 0.0 1.0 -N3 CX 2C OH 0.246 -2.0 180.0 1.0 -N3 CX 2C OH 0.666 1.0 0.0 1.0 -N3 CX 2C S 0.064 -4.0 0.0 1.0 -N3 CX 2C S 0.323 -3.0 0.0 1.0 -N3 CX 2C S 0.021 -2.0 180.0 1.0 -N3 CX 2C S 0.469 1.0 0.0 1.0 -N3 CX 2C SH 0.033 -4.0 0.0 1.0 -N3 CX 2C SH 0.251 -3.0 0.0 1.0 -N3 CX 2C SH 0.486 -2.0 180.0 1.0 -N3 CX 2C SH 0.154 1.0 0.0 1.0 -N3 CX 3C OH 0.095 -4.0 0.0 1.0 -N3 CX 3C OH 0.315 -3.0 0.0 1.0 -N3 CX 3C OH 0.006 -2.0 0.0 1.0 -N3 CX 3C OH 0.674 1.0 0.0 1.0 -OH CT CT OH 0.144 -3.0 0.0 1.0 -OH CT CT OH 1.175 2.0 0.0 1.0 -OH CT CT OS 0.144 -3.0 0.0 1.0 -OH CT CT OS 1.175 2.0 0.0 1.0 -OS CT CT OS 0.144 -3.0 0.0 1.0 -OS CT CT OS 1.175 2.0 0.0 1.0 -N CX CT CG 0.152093 -1.0 0.0 1.0 -N CX CT CG 0.172788 -2.0 180.0 1.0 -N CX CT CG 0.490342 -3.0 0.0 1.0 -N CX CT CG 0.045151 4.0 180.0 1.0 -N CX 2C OR 0.568610 -1.0 0.0 1.0 -N CX 2C OR 2.135747 -2.0 0.0 1.0 -N CX 2C OR 0.528750 -3.0 0.0 1.0 -N CX 2C OR 1.001315 4.0 180.0 1.0 -N CX 3C OR 1.618134 -1.0 0.0 1.0 -N CX 3C OR 3.587218 -2.0 0.0 1.0 -N CX 3C OR 0.382207 -3.0 180.0 1.0 -N CX 3C OR 1.155987 4.0 180.0 1.0 -CX CT CG CA 1.612275 -1.0 180.0 1.0 -CX CT CG CA 0.668517 -2.0 0.0 1.0 -CX CT CG CA 0.811112 -3.0 0.0 1.0 -CX CT CG CA 0.060012 4.0 0.0 1.0 -OR P OQ HO 2.882939 -1.0 180.0 1.0 -OR P OQ HO 8.414260 -2.0 0.0 1.0 -OR P OQ HO 1.286146 -3.0 180.0 1.0 -OR P OQ HO 3.811133 4.0 0.0 1.0 -CA C OV P 1.978807 -1.0 0.0 1.0 -CA C OV P 0.822761 -2.0 180.0 1.0 -CA C OV P 4.128925 -3.0 180.0 1.0 -CA C OV P 0.552489 4.0 0.0 1.0 -CX 2C OR P 0.718472 -1.0 180.0 1.0 -CX 2C OR P 1.245926 -2.0 0.0 1.0 -CX 2C OR P 0.281261 -3.0 0.0 1.0 -CX 2C OR P 0.698948 4.0 180.0 1.0 -CX 3C OR P 1.219656 -1.0 180.0 1.0 -CX 3C OR P 0.283841 -2.0 0.0 1.0 -CX 3C OR P 1.326347 -3.0 0.0 1.0 -CX 3C OR P 0.048013 4.0 0.0 1.0 -CA C OR P 17.97529 -1.0 180.0 1.0 -CA C OR P 1.361336 -2.0 180.0 1.0 -CA C OR P 1.356729 -3.0 180.0 1.0 -CA C OR P 0.569342 4.0 0.0 1.0 -C OV P OT 0.478425 3.0 180.0 1.0 -2C OR P OP 0.310007 3.0 0.0 1.0 -3C OR P OP 0.169699 3.0 0.0 1.0 -C OR P OP 1.818751 3.0 0.0 1.0 -N CX 2C OZ 4.756087 -1.0 180.0 1.0 -N CX 2C OZ 2.944541 -2.0 0.0 1.0 -N CX 2C OZ 4.185407 -3.0 0.0 1.0 -N CX 2C OZ 1.023558 4.0 0.0 1.0 -CX 2C OZ P 9.760012 -1.0 180.0 1.0 -CX 2C OZ P 5.220046 -2.0 180.0 1.0 -CX 2C OZ P 0.900465 -3.0 0.0 1.0 -CX 2C OZ P 2.088619 4.0 180.0 1.0 -2C OZ P OX 1.380772 3.0 0.0 1.0 -N CX 3C OZ 2.526785 -1.0 180.0 1.0 -N CX 3C OZ 2.862925 -2.0 0.0 1.0 -N CX 3C OZ 2.367925 -3.0 0.0 1.0 -N CX 3C OZ 3.293070 4.0 0.0 1.0 -CX 3C OZ P 3.860126 -1.0 180.0 1.0 -CX 3C OZ P 1.912253 -2.0 180.0 1.0 -CX 3C OZ P 4.361018 -3.0 0.0 1.0 -CX 3C OZ P 0.201139 4.0 180.0 1.0 -3C OZ P OX 0.892577 3.0 180.0 1.0 -CC NA P OP 0.021517 3.0 180.0 1.0 -CW NA P OP 0.181761 3.0 0.0 1.0 -NA P OQ HO 0.980088 -1.0 180.0 1.0 -NA P OQ HO 1.740034 -2.0 0.0 1.0 -NA P OQ HO 0.396909 -3.0 0.0 1.0 -NA P OQ HO 0.030054 4.0 0.0 1.0 -H1 2C OZ P 0.0 -1.0 0.0 1.0 -H1 2C OZ P 0.0 -2.0 0.0 1.0 -H1 2C OZ P 0.0 -3.0 0.0 1.0 -H1 2C OZ P 0.0 4.0 0.0 1.0 -H1 3C OZ P 0.0 -1.0 0.0 1.0 -H1 3C OZ P 0.0 -2.0 0.0 1.0 -H1 3C OZ P 0.0 -3.0 0.0 1.0 -H1 3C OZ P 0.0 4.0 0.0 1.0 -H1 3C OR P 0.0 -1.0 0.0 1.0 -H1 3C OR P 0.0 -2.0 0.0 1.0 -H1 3C OR P 0.0 -3.0 0.0 1.0 -H1 3C OR P 0.0 4.0 0.0 1.0 -CT 3C OZ P 0.0 -1.0 0.0 1.0 -CT 3C OZ P 0.0 -2.0 0.0 1.0 -CT 3C OZ P 0.0 -3.0 0.0 1.0 -CT 3C OZ P 0.0 4.0 0.0 1.0 -CT 3C OR P 0.0 -1.0 0.0 1.0 -CT 3C OR P 0.0 -2.0 0.0 1.0 -CT 3C OR P 0.0 -3.0 0.0 1.0 -CT 3C OR P 0.0 4.0 0.0 1.0 -HC CT 3C OZ 0.0 -1.0 0.0 1.0 -HC CT 3C OZ 0.0 -2.0 0.0 1.0 -HC CT 3C OZ 0.0 -3.0 0.0 1.0 -HC CT 3C OZ 0.0 4.0 0.0 1.0 -HC CT 3C OR 0.0 -1.0 0.0 1.0 -HC CT 3C OR 0.0 -2.0 0.0 1.0 -HC CT 3C OR 0.0 -3.0 0.0 1.0 -HC CT 3C OR 0.0 4.0 0.0 1.0 -H1 2C OR P 0.0 -1.0 0.0 1.0 -H1 2C OR P 0.0 -2.0 0.0 1.0 -H1 2C OR P 0.0 -3.0 0.0 1.0 -H1 2C OR P 0.0 4.0 0.0 1.0 -2C OR P OQ 0.0 -1.0 0.0 1.0 -2C OR P OQ 0.0 -2.0 0.0 1.0 -2C OR P OQ 0.0 -3.0 0.0 1.0 -2C OR P OQ 0.0 4.0 0.0 1.0 -3C OR P OQ 0.0 -1.0 0.0 1.0 -3C OR P OQ 0.0 -2.0 0.0 1.0 -3C OR P OQ 0.0 -3.0 0.0 1.0 -3C OR P OQ 0.0 4.0 0.0 1.0 -C OR P OQ 0.0 -1.0 0.0 1.0 -C OR P OQ 0.0 -2.0 0.0 1.0 -C OR P OQ 0.0 -3.0 0.0 1.0 -C OR P OQ 0.0 4.0 0.0 1.0 -OP P OQ HO 0.0 -1.0 0.0 1.0 -OP P OQ HO 0.0 -2.0 0.0 1.0 -OP P OQ HO 0.0 -3.0 0.0 1.0 -OP P OQ HO 0.0 4.0 0.0 1.0 -CA CA CG CA 0.0 2.0 180.0 1.0 -HA CA CG CA 0.0 2.0 180.0 1.0 -CA CG CA HA 0.0 2.0 180.0 1.0 -HC CT CG CA 0.0 2.0 180.0 1.0 -CT CG CA CA 0.0 2.0 180.0 1.0 -CT CG CA HA 0.0 2.0 180.0 1.0 -CW NA P OQ 0.0 3.0 0.0 1.0 -CC NA P OQ 0.0 3.0 0.0 1.0 -CR NA P OQ 0.0 3.0 0.0 1.0 -cD cD cD cD 0.1000 -5.0 0.0 1.0 ! POPC -cD cD cD cD 0.1000 -4.0 0.0 1.0 -cD cD cD cD 0.3000 -3.0 0.0 1.0 -cD cD cD cD 0.1000 -2.0 0.0 1.0 -cD cD cD cD 0.1000 1.0 0.0 1.0 -cA oT pA oP 0.0000 -5.0 0.0 1.0 -cA oT pA oP 0.0000 -4.0 0.0 1.0 -cA oT pA oP 0.0000 -3.0 0.0 1.0 -cA oT pA oP 0.2000 -2.0 0.0 1.0 -cA oT pA oP 0.0000 1.0 0.0 1.0 -hE cA oT pA 0.0000 -5.0 0.0 1.0 -hE cA oT pA 0.0000 -4.0 0.0 1.0 -hE cA oT pA 0.3830 -3.0 0.0 1.0 -hE cA oT pA 0.0000 -2.0 0.0 1.0 -hE cA oT pA 0.0000 1.0 0.0 1.0 -oS cA cA cA 0.0000 -5.0 0.0 1.0 -oS cA cA cA 0.0000 -4.0 0.0 1.0 -oS cA cA cA 0.0000 -3.0 0.0 1.0 -oS cA cA cA 0.0000 -2.0 0.0 1.0 -oS cA cA cA 0.0000 1.0 0.0 1.0 -oT cA cA oS 0.0000 -5.0 0.0 1.0 -oT cA cA oS 0.0000 -4.0 0.0 1.0 -oT cA cA oS 0.0000 -3.0 0.0 1.0 -oT cA cA oS 0.0000 -2.0 0.0 1.0 -oT cA cA oS 0.0000 1.0 0.0 1.0 -cC oS cA cA -0.2000 -3.0 300.0 1.0 -cC oS cA cA -0.3000 -2.0 240.0 1.0 -cC oS cA cA -0.1000 1.0 0.0 1.0 -oS cA cA oS 1.0000 -3.0 0.0 1.0 -oS cA cA oS 0.3000 -2.0 0.0 1.0 -oS cA cA oS -0.1000 1.0 180.0 1.0 -cA oT pA oT 0.6000 -3.0 0.0 1.0 -cA oT pA oT 2.3000 2.0 0.0 1.0 -cA cA oT pA 0.0000 -3.0 0.0 1.0 -cA cA oT pA -0.8000 2.0 180.0 1.0 -cA cA cA oT 0.4000 -3.0 60.0 1.0 -cA cA cA oT 0.2000 -2.0 120.0 1.0 -cA cA cA oT 0.8000 1.0 180.0 1.0 -nA cA cA oT 1.0000 3.0 0.0 1.0 -cD cB cB cD 0.0000 -5.0 0.0 1.0 -cD cB cB cD 0.0000 -4.0 0.0 1.0 -cD cB cB cD 0.6000 -3.0 0.0 1.0 -cD cB cB cD 3.3000 -2.0 180.0 1.0 -cD cB cB cD 1.7000 1.0 180.0 1.0 -cA cB cB cA 6.6500 -2.0 180.0 1.0 -cA cB cB cA 1.9000 1.0 180.0 1.0 -cD cB cB cA 6.6500 -2.0 180.0 1.0 -cD cB cB cA 1.9000 1.0 180.0 1.0 -cB cB cD cD 0.2000 -5.0 180.0 1.0 -cB cB cD cD 0.2000 -4.0 180.0 1.0 -cB cB cD cD 0.4000 -3.0 180.0 1.0 -cB cB cD cD 0.4000 -2.0 180.0 1.0 -cB cB cD cD 0.6000 1.0 0.0 1.0 -cA cA cB cB 0.0000 2.0 0.0 1.0 -cB cD cD cD 0.1000 -5.0 0.0 1.0 -cB cD cD cD 0.0000 -4.0 0.0 1.0 -cB cD cD cD 0.5000 -3.0 0.0 1.0 -cB cD cD cD 0.0000 -2.0 0.0 1.0 -cB cD cD cD 0.0000 1.0 0.0 1.0 -cB cA cA cA 0.0000 -5.0 0.0 1.0 -cB cA cA cA 0.0000 -4.0 0.0 1.0 -cB cA cA cA 0.0000 -3.0 0.0 1.0 -cB cA cA cA 0.0000 -2.0 0.0 1.0 -cB cA cA cA 0.0000 1.0 0.0 1.0 -cD cD cC oC 0.0000 2.0 180.0 1.0 -cD cD cC oS 0.0000 2.0 180.0 1.0 -cD cC oS cA 2.7000 2.0 180.0 1.0 -cC cD cD cD 0.1560 3.0 0.0 1.0 -cA cA nA cA 0.1560 3.0 0.0 1.0 -cA oS cC oC 2.7000 -2.0 180.0 1.0 -cA oS cC oC 1.4000 1.0 180.0 1.0 -hL cD cC oC 0.0800 -3.0 180.0 1.0 -hL cD cC oC 0.8000 1.0 0.0 1.0 -hL cD cC oS 0.0000 2.0 180.0 1.0 -hL cD cD hL 0.1500 3.0 0.0 1.0 -hL cD cD cC 0.1560 3.0 0.0 1.0 -hL cD cD cD 0.1600 3.0 0.0 1.0 -cD cD cD hL 0.1600 3.0 0.0 1.0 -cC cD cD hL 0.1560 3.0 0.0 1.0 -hX cA nA cA 0.1560 3.0 0.0 1.0 -hE cA cA hX 0.1560 3.0 0.0 1.0 -hE cA cA nA 0.1560 3.0 0.0 1.0 -oT cA cA hX 0.1560 3.0 0.0 1.0 -hE cA cA oS 0.0000 -3.0 0.0 1.0 -hE cA cA oS 0.2500 1.0 0.0 1.0 -hE cA cA hE 0.1560 3.0 0.0 1.0 -hE cA cA oT 0.0000 -3.0 0.0 1.0 -hE cA cA oT 0.2500 1.0 0.0 1.0 -hE cA oS cC 0.3830 3.0 0.0 1.0 -hE cA cA cA 0.1560 3.0 0.0 1.0 -cA cA cA hE 0.1560 3.0 0.0 1.0 -oS cA cA hE 0.0000 -3.0 0.0 1.0 -oS cA cA hE 0.2500 1.0 0.0 1.0 -cD cD cB hB 0.0000 2.0 0.0 1.0 -hB cB cD hL 0.0000 2.0 0.0 1.0 -cB cD cD hL 0.1556 3.0 0.0 1.0 -cD cB cB hB 6.6500 2.0 180.0 1.0 -cB cB cD hL 0.3800 -3.0 180.0 1.0 -cB cB cD hL 1.1500 1.0 0.0 1.0 -hB cB cB hB 6.6500 2.0 180.0 1.0 -cC cA nA hN 0.1556 3.0 0.0 1.0 -nA cA cC oO 0.0000 2.0 180.0 1.0 -hN nA cA hX 0.1556 3.0 0.0 1.0 -hX cA cC oO 0.0000 2.0 180.0 1.0 -cC cA cA hE 0.1556 3.0 0.0 1.0 -cA cA nA hN 0.1556 3.0 0.0 1.0 -cA cA cC oO 0.0000 2.0 180.0 1.0 -cC cA cA oT 0.1556 3.0 0.0 1.0 -hE cA oH hO 0.5000 3.0 0.0 1.0 -cA cA oH hO 0.1600 -3.0 0.0 1.0 -cA cA oH hO 0.2500 1.0 0.0 1.0 -hE cA cA oH 0.0000 -3.0 0.0 1.0 -hE cA cA oH 0.2500 1.0 0.0 1.0 -cA cA cA oH 0.1556 3.0 0.0 1.0 -oH cA cA oT 0.1440 -3.0 0.0 1.0 -oH cA cA oT 1.1750 2.0 0.0 1.0 -oH cA cA oH 0.1440 -3.0 0.0 1.0 -oH cA cA oH 1.1750 2.0 0.0 1.0 -cA oT pA oH 0.2500 -3.0 0.0 1.0 -cA oT pA oH 1.2000 2.0 0.0 1.0 -hO oH pA oT 0.5333 3.0 0.0 1.0 -hO oH pA oP 0.5333 3.0 0.0 1.0 -cB cB cD cB 0.0000 -5.0 0.0 1.0 -cB cB cD cB 0.0000 -4.0 0.0 1.0 -cB cB cD cB 0.0000 -3.0 0.0 1.0 -cB cB cD cB 0.0000 -2.0 0.0 1.0 -cB cB cD cB 0.0000 1.0 0.0 1.0 -cB cD cB hB 0.0000 2.0 0.0 1.0 -cA cA cA cA 0.1800 -3.0 0.0 1.0 -cA cA cA cA 0.2500 -2.0 180.0 1.0 -cA cA cA cA 0.2000 1.0 180.0 1.0 -cA cA cA cD 0.1800 -3.0 0.0 1.0 -cA cA cA cD 0.2500 -2.0 180.0 1.0 -cA cA cA cD 0.2000 1.0 180.0 1.0 -cA cA cD cD 0.1800 -3.0 0.0 1.0 -cA cA cD cD 0.2500 -2.0 180.0 1.0 -cA cA cD cD 0.2000 1.0 180.0 1.0 -cA cD cD cD 0.1800 -3.0 0.0 1.0 -cA cD cD cD 0.2500 -2.0 180.0 1.0 -cA cD cD cD 0.2000 1.0 180.0 1.0 -cA cA cA hA 0.1600 3.0 0.0 1.0 -cD cA cA hA 0.1600 3.0 0.0 1.0 -cA cA cD hL 0.1600 3.0 0.0 1.0 -hA cA cA hA 0.1500 3.0 0.0 1.0 -hA cA cD hL 0.1500 3.0 0.0 1.0 -cD cD cA hA 0.1600 3.0 0.0 1.0 -cA cD cD hL 0.1600 3.0 0.0 1.0 -cA cA cB cA 0.0000 2.0 0.0 1.0 -cA cB cB hB 6.6500 2.0 180.0 1.0 -hA cA cB hB 0.0000 2.0 0.0 1.0 -cA cA cB hB 0.0000 2.0 0.0 1.0 -cB cA cA hA 0.1556 3.0 0.0 1.0 -cB cA cA oH 0.1556 3.0 0.0 1.0 -cB cB cA hA 0.3800 -3.0 180.0 1.0 -cB cB cA hA 1.1500 1.0 0.0 1.0 -hA cA cA oH 0.0000 -3.0 0.0 1.0 -hA cA cA oH 0.2500 1.0 0.0 1.0 -cA cB cA hA 0.0000 2.0 0.0 1.0 -hA cA cA hE 0.1556 3.0 0.0 1.0 -cB cA cA hE 0.1556 3.0 0.0 1.0 -cA cA nN cC 0.0000 2.0 0.0 1.0 -cA cA nN hN 0.0000 2.0 0.0 1.0 -cA nN cC cD 2.5000 2.0 180.0 1.0 -cA nN cC oC 2.5000 2.0 180.0 1.0 -cB cA cA nN 2.4000 -3.0 0.0 1.0 -cB cA cA nN 1.3000 -2.0 180.0 1.0 -cB cA cA nN 0.4000 1.0 60.0 1.0 -cC nN cA hE 0.0000 2.0 0.0 1.0 -cD cC nN hN 2.5000 2.0 180.0 1.0 -cD cD cC nN 0.0000 2.0 180.0 1.0 -hE cA cA nN 0.1560 3.0 0.0 1.0 -hE cA nN hN 0.0000 2.0 0.0 1.0 -hL cD cC nN 0.0000 2.0 0.0 1.0 -hN nN cC oC 2.5000 2.0 180.0 1.0 -nN cA cA oH 0.1560 3.0 0.0 1.0 -nN cA cA oT 0.0000 3.0 0.0 1.0 -cB cA oH hO 0.1600 -3.0 0.0 1.0 -cB cA oH hO 0.2500 1.0 0.0 1.0 -cB cB cA oH 0.0000 2.0 0.0 1.0 -hE cA cB cB 0.0000 2.0 0.0 1.0 -hE cA cB hB 0.0000 2.0 0.0 1.0 -oH cA cB hB 0.0000 2.0 0.0 1.0 -cC cD cD cB 0.1556 3.0 0.0 1.0 - -! Ligand torsion parameters -! Ligand torsion parameters -c1 c2 c3 c9 3.2564 2.0 180.0 1.0 -c1 c2 c3 h22 3.2564 2.0 180.0 1.0 -c1 c5 n13 c4 2.1015 -2.0 180.0 1.0 -c1 c5 n13 c4 0.2424 1.0 0.0 1.0 -c1 c5 n13 h27 2.1015 -2.0 180.0 1.0 -c1 c5 n13 h27 0.2424 1.0 0.0 1.0 -c1 c8 c10 c9 3.2564 2.0 180.0 1.0 -c1 c8 c10 h26 3.2564 2.0 180.0 1.0 -c2 c1 c5 o12 1.0634 2.0 180.0 1.0 -c2 c1 c5 n13 1.0634 2.0 180.0 1.0 -c2 c1 c8 c10 3.2564 2.0 180.0 1.0 -c2 c1 c8 cl21 3.2564 2.0 180.0 1.0 -c2 c3 c9 c10 3.2564 2.0 180.0 1.0 -c2 c3 c9 h25 3.2564 2.0 180.0 1.0 -c3 c2 c1 c5 3.2564 2.0 180.0 1.0 -c3 c2 c1 c8 3.2564 2.0 180.0 1.0 -c3 c9 c10 c8 3.2564 2.0 180.0 1.0 -c3 c9 c10 h26 3.2564 2.0 180.0 1.0 -c4 c6 c7 n14 3.2564 2.0 180.0 1.0 -c4 c6 c7 h24 3.2564 2.0 180.0 1.0 -c4 n13 c5 o12 2.4416 -2.0 180.0 1.0 -c4 n13 c5 o12 -0.4279 1.0 0.0 1.0 -c4 c16 c15 n14 3.2564 2.0 180.0 1.0 -c4 c16 c15 n17 3.2564 2.0 180.0 1.0 -c5 c1 c2 cl11 3.2564 2.0 180.0 1.0 -c5 c1 c8 c10 3.2564 2.0 180.0 1.0 -c5 c1 c8 cl21 3.2564 2.0 180.0 1.0 -c5 n13 c4 c6 1.4222 2.0 180.0 1.0 -c5 n13 c4 c16 1.4222 2.0 180.0 1.0 -c6 c4 n13 h27 1.4222 2.0 180.0 1.0 -c6 c4 c16 c15 3.2564 2.0 180.0 1.0 -c6 c4 c16 h28 3.2564 2.0 180.0 1.0 -c6 c7 n14 c15 5.5902 2.0 180.0 1.0 -c7 c6 c4 n13 3.2564 2.0 180.0 1.0 -c7 c6 c4 c16 3.2564 2.0 180.0 1.0 -c7 n14 c15 c16 5.5902 2.0 180.0 1.0 -c7 n14 c15 n17 2.3402 2.0 180.0 1.0 -c8 c1 c2 cl11 3.2564 2.0 180.0 1.0 -c8 c1 c5 o12 1.0634 2.0 180.0 1.0 -c8 c1 c5 n13 1.0634 2.0 180.0 1.0 -c8 c10 c9 h25 3.2564 2.0 180.0 1.0 -c9 c3 c2 cl11 3.2564 2.0 180.0 1.0 -c9 c10 c8 cl21 3.2564 2.0 180.0 1.0 -c10 c9 c3 h22 3.2564 2.0 180.0 1.0 -cl11 c2 c3 h22 3.2564 2.0 180.0 1.0 -o12 c5 n13 h27 1.2951 -2.0 180.0 1.0 -o12 c5 n13 h27 1.2251 1.0 0.0 1.0 -n13 c4 c6 h23 3.2564 2.0 180.0 1.0 -n13 c4 c16 c15 3.2564 2.0 180.0 1.0 -n13 c4 c16 h28 3.2564 2.0 180.0 1.0 -n14 c7 c6 h23 3.2564 2.0 180.0 1.0 -n14 c15 c16 h28 3.2564 2.0 180.0 1.0 -n14 c15 n17 c18 1.4222 2.0 180.0 1.0 -n14 c15 n17 h29 1.4222 2.0 180.0 1.0 -c15 n14 c7 h24 2.3402 2.0 180.0 1.0 -c15 n17 c18 o19 2.4416 -2.0 180.0 1.0 -c15 n17 c18 o19 -0.4279 1.0 0.0 1.0 -c15 n17 c18 c20 2.1015 -2.0 180.0 1.0 -c15 n17 c18 c20 0.2424 1.0 0.0 1.0 -c16 c4 c6 h23 3.2564 2.0 180.0 1.0 -c16 c4 n13 h27 1.4222 2.0 180.0 1.0 -c16 c15 n17 c18 1.4222 2.0 180.0 1.0 -c16 c15 n17 h29 1.4222 2.0 180.0 1.0 -n17 c15 c16 h28 3.2564 2.0 180.0 1.0 -n17 c18 c20 h30 0.2173 3.0 0.0 1.0 -n17 c18 c20 h31 0.2173 3.0 0.0 1.0 -n17 c18 c20 h32 0.2173 3.0 0.0 1.0 -o19 c18 n17 h29 1.2951 -2.0 180.0 1.0 -o19 c18 n17 h29 1.2251 1.0 0.0 1.0 -o19 c18 c20 h30 0.9319 -1.0 0.0 1.0 -o19 c18 c20 h30 0.1982 -2.0 0.0 1.0 -o19 c18 c20 h30 -0.2166 3.0 180.0 1.0 -o19 c18 c20 h31 0.9319 -1.0 0.0 1.0 -o19 c18 c20 h31 0.1982 -2.0 0.0 1.0 -o19 c18 c20 h31 -0.2166 3.0 180.0 1.0 -o19 c18 c20 h32 0.9319 -1.0 0.0 1.0 -o19 c18 c20 h32 0.1982 -2.0 0.0 1.0 -o19 c18 c20 h32 -0.2166 3.0 180.0 1.0 -c20 c18 n17 h29 2.1015 -2.0 180.0 1.0 -c20 c18 n17 h29 0.2424 1.0 0.0 1.0 -cl21 c8 c10 h26 3.2564 2.0 180.0 1.0 -h22 c3 c9 h25 3.2564 2.0 180.0 1.0 -h23 c6 c7 h24 3.2564 2.0 180.0 1.0 -h25 c9 c10 h26 3.2564 2.0 180.0 1.0 -! End Ligand torsion parameters - -! Ligand torsion parameters -Xc1 Xc2 Xc3 Xc9 3.2564 2.0 180.0 1.0 -Xc1 Xc2 Xc3 Xh23 3.2564 2.0 180.0 1.0 -Xc1 Xc5 Xn13 Xc4 2.1015 -2.0 180.0 1.0 -Xc1 Xc5 Xn13 Xc4 0.2424 1.0 0.0 1.0 -Xc1 Xc5 Xn13 Xh28 2.1015 -2.0 180.0 1.0 -Xc1 Xc5 Xn13 Xh28 0.2424 1.0 0.0 1.0 -Xc1 Xc8 Xc10 Xc9 3.2564 2.0 180.0 1.0 -Xc1 Xc8 Xc10 Xh27 3.2564 2.0 180.0 1.0 -Xc2 Xc1 Xc5 Xo12 1.0634 2.0 180.0 1.0 -Xc2 Xc1 Xc5 Xn13 1.0634 2.0 180.0 1.0 -Xc2 Xc1 Xc8 Xc10 3.2564 2.0 180.0 1.0 -Xc2 Xc1 Xc8 Xcl21 3.2564 2.0 180.0 1.0 -Xc2 Xc3 Xc9 Xc10 3.2564 2.0 180.0 1.0 -Xc2 Xc3 Xc9 Xh26 3.2564 2.0 180.0 1.0 -Xc3 Xc2 Xc1 Xc5 3.2564 2.0 180.0 1.0 -Xc3 Xc2 Xc1 Xc8 3.2564 2.0 180.0 1.0 -Xc3 Xc9 Xc10 Xc8 3.2564 2.0 180.0 1.0 -Xc3 Xc9 Xc10 Xh27 3.2564 2.0 180.0 1.0 -Xc4 Xc6 Xc7 Xn14 3.2564 2.0 180.0 1.0 -Xc4 Xc6 Xc7 Xh25 3.2564 2.0 180.0 1.0 -Xc4 Xn13 Xc5 Xo12 2.4416 -2.0 180.0 1.0 -Xc4 Xn13 Xc5 Xo12 -0.4279 1.0 0.0 1.0 -Xc4 Xc16 Xc15 Xn14 3.2564 2.0 180.0 1.0 -Xc4 Xc16 Xc15 Xn17 3.2564 2.0 180.0 1.0 -Xc5 Xc1 Xc2 Xcl11 3.2564 2.0 180.0 1.0 -Xc5 Xc1 Xc8 Xc10 3.2564 2.0 180.0 1.0 -Xc5 Xc1 Xc8 Xcl21 3.2564 2.0 180.0 1.0 -Xc5 Xn13 Xc4 Xc6 1.4222 2.0 180.0 1.0 -Xc5 Xn13 Xc4 Xc16 1.4222 2.0 180.0 1.0 -Xc6 Xc4 Xn13 Xh28 1.4222 2.0 180.0 1.0 -Xc6 Xc4 Xc16 Xc15 3.2564 2.0 180.0 1.0 -Xc6 Xc4 Xc16 Xh29 3.2564 2.0 180.0 1.0 -Xc6 Xc7 Xn14 Xc15 5.5902 2.0 180.0 1.0 -Xc7 Xc6 Xc4 Xn13 3.2564 2.0 180.0 1.0 -Xc7 Xc6 Xc4 Xc16 3.2564 2.0 180.0 1.0 -Xc7 Xn14 Xc15 Xc16 5.5902 2.0 180.0 1.0 -Xc7 Xn14 Xc15 Xn17 2.3402 2.0 180.0 1.0 -Xc8 Xc1 Xc2 Xcl11 3.2564 2.0 180.0 1.0 -Xc8 Xc1 Xc5 Xo12 1.0634 2.0 180.0 1.0 -Xc8 Xc1 Xc5 Xn13 1.0634 2.0 180.0 1.0 -Xc8 Xc10 Xc9 Xh26 3.2564 2.0 180.0 1.0 -Xc9 Xc3 Xc2 Xcl11 3.2564 2.0 180.0 1.0 -Xc9 Xc10 Xc8 Xcl21 3.2564 2.0 180.0 1.0 -Xc10 Xc9 Xc3 Xh23 3.2564 2.0 180.0 1.0 -Xcl11 Xc2 Xc3 Xh23 3.2564 2.0 180.0 1.0 -Xo12 Xc5 Xn13 Xh28 1.2951 -2.0 180.0 1.0 -Xo12 Xc5 Xn13 Xh28 1.2251 1.0 0.0 1.0 -Xn13 Xc4 Xc6 Xh24 3.2564 2.0 180.0 1.0 -Xn13 Xc4 Xc16 Xc15 3.2564 2.0 180.0 1.0 -Xn13 Xc4 Xc16 Xh29 3.2564 2.0 180.0 1.0 -Xn14 Xc7 Xc6 Xh24 3.2564 2.0 180.0 1.0 -Xn14 Xc15 Xc16 Xh29 3.2564 2.0 180.0 1.0 -Xn14 Xc15 Xn17 Xc18 1.4222 2.0 180.0 1.0 -Xn14 Xc15 Xn17 Xh30 1.4222 2.0 180.0 1.0 -Xc15 Xn14 Xc7 Xh25 2.3402 2.0 180.0 1.0 -Xc15 Xn17 Xc18 Xo19 2.4416 -2.0 180.0 1.0 -Xc15 Xn17 Xc18 Xo19 -0.4279 1.0 0.0 1.0 -Xc15 Xn17 Xc18 Xc20 2.1015 -2.0 180.0 1.0 -Xc15 Xn17 Xc18 Xc20 0.2424 1.0 0.0 1.0 -Xc16 Xc4 Xc6 Xh24 3.2564 2.0 180.0 1.0 -Xc16 Xc4 Xn13 Xh28 1.4222 2.0 180.0 1.0 -Xc16 Xc15 Xn17 Xc18 1.4222 2.0 180.0 1.0 -Xc16 Xc15 Xn17 Xh30 1.4222 2.0 180.0 1.0 -Xn17 Xc15 Xc16 Xh29 3.2564 2.0 180.0 1.0 -Xn17 Xc18 Xc20 Xc22 -0.2954 -4.0 0.0 1.0 -Xn17 Xc18 Xc20 Xc22 0.2923 2.0 0.0 1.0 -Xn17 Xc18 Xc20 Xh31 0.2173 3.0 0.0 1.0 -Xn17 Xc18 Xc20 Xh32 0.2173 3.0 0.0 1.0 -Xc18 Xc20 Xc22 Xh33 0.1467 3.0 0.0 1.0 -Xc18 Xc20 Xc22 Xh34 0.1467 3.0 0.0 1.0 -Xc18 Xc20 Xc22 Xh35 0.1467 3.0 0.0 1.0 -Xo19 Xc18 Xn17 Xh30 1.2951 -2.0 180.0 1.0 -Xo19 Xc18 Xn17 Xh30 1.2251 1.0 0.0 1.0 -Xo19 Xc18 Xc20 Xc22 -0.4590 2.0 0.0 1.0 -Xo19 Xc18 Xc20 Xh31 0.9319 -1.0 0.0 1.0 -Xo19 Xc18 Xc20 Xh31 0.1982 -2.0 0.0 1.0 -Xo19 Xc18 Xc20 Xh31 -0.2166 3.0 180.0 1.0 -Xo19 Xc18 Xc20 Xh32 0.9319 -1.0 0.0 1.0 -Xo19 Xc18 Xc20 Xh32 0.1982 -2.0 0.0 1.0 -Xo19 Xc18 Xc20 Xh32 -0.2166 3.0 180.0 1.0 -Xc20 Xc18 Xn17 Xh30 2.1015 -2.0 180.0 1.0 -Xc20 Xc18 Xn17 Xh30 0.2424 1.0 0.0 1.0 -Xcl21 Xc8 Xc10 Xh27 3.2564 2.0 180.0 1.0 -Xh23 Xc3 Xc9 Xh26 3.2564 2.0 180.0 1.0 -Xh24 Xc6 Xc7 Xh25 3.2564 2.0 180.0 1.0 -Xh26 Xc9 Xc10 Xh27 3.2564 2.0 180.0 1.0 -Xh31 Xc20 Xc22 Xh33 0.2390 3.0 0.0 1.0 -Xh31 Xc20 Xc22 Xh34 0.2390 3.0 0.0 1.0 -Xh31 Xc20 Xc22 Xh35 0.2390 3.0 0.0 1.0 -Xh32 Xc20 Xc22 Xh33 0.2390 3.0 0.0 1.0 -Xh32 Xc20 Xc22 Xh34 0.2390 3.0 0.0 1.0 -Xh32 Xc20 Xc22 Xh35 0.2390 3.0 0.0 1.0 -! End Ligand torsion parameters - -! End ligand torsion parameters - -[impropers] -? C O ? 10.5 180.0 -? C4 H4 ? 1.1 180.0 -? C4 HA ? 1.1 180.0 -? C5 H5 ? 1.1 180.0 -? CA H4 ? 1.1 180.0 -? CA H5 ? 1.1 180.0 -? CA HA ? 1.1 180.0 -? CK H5 ? 1.1 180.0 -? CM H4 ? 1.1 180.0 -? CM HA ? 1.1 180.0 -? CP H5 ? 1.1 180.0 -? CQ H5 ? 1.1 180.0 -? CR H5 ? 1.1 180.0 -? CS H4 ? 1.1 180.0 -? CS HA ? 1.1 180.0 -? CV H4 ? 1.1 180.0 -? CW H4 ? 1.1 180.0 -? N H ? 1.0 180.0 -? N2 H ? 1.0 180.0 -? NA H ? 1.0 180.0 -? C O2 O2 10.5 180.0 -? CA N2 N2 10.5 180.0 -? CO O2 O2 10.5 180.0 -? N CT CT 1.0 180.0 -? N CT CX 1.0 180.0 -2C C O OH 10.5 180.0 -2C CA CA CA 1.1 180.0 -Br CA CA CA 1.1 180.0 -C C4 C4 CT 1.1 180.0 -C CM CM CT 1.1 180.0 -C CM CS CT 1.1 180.0 -C CS CS CT 1.1 180.0 -C N CT H 1.1 180.0 -C N CT O 1.1 180.0 -C N CX H 1.1 180.0 -C Nstar C4 CT 1.0 180.0 -C Nstar CM CT 1.0 180.0 -C Nstar CS CT 1.0 180.0 -C4 CA N2 NC 1.1 180.0 -C5 Nstar CB CT 1.0 180.0 -CA C CA OH 1.1 180.0 -CA C CA OS 1.1 180.0 -CA CA CA CT 1.1 180.0 -CA CA CA OH 1.1 180.0 -CB CA N2 NC 1.1 180.0 -CB Cstar CT CW 1.1 180.0 -CB Nstar CK CT 1.0 180.0 -CB Nstar CP CT 1.0 180.0 -CC NA CR P 1.1 180.0 -CM C H4 O 1.1 180.0 -CM CA N2 NC 1.1 180.0 -CM CM CT HA 1.1 180.0 -CS C H4 O 1.1 180.0 -CS CA N2 NC 1.1 180.0 -CS CS CT HA 1.1 180.0 -CT C O OH 10.5 180.0 -CT CC CV NA 1.1 180.0 -CT CC CW NA 1.1 180.0 -CT CC CW NB 1.1 180.0 -H5 C O OH 1.1 180.0 -H5 C O OS 1.1 180.0 -N2 CA NA NC 1.1 180.0 -CA CG CA HA 1.1 180.0 -cA cA cB cB 1.1 180.0 ! POPC -cA cB cB hB 1.1 180.0 -cA cC nN hN 1.1 180.0 -cA oO cC oO 1.1 180.0 -cB cD cB hB 1.1 180.0 -cD nN cC oC 1.1 180.0 -cD oC cC oS 10.5 180.0 -cA cC nN hN 1.1 180.0 - -! Ligand improper parameters -! Ligand improper parameters -c1 c2 c3 cl11 5.3 180.0 -c1 c5 o12 n13 5.3 180.0 -c1 c8 c10 cl21 5.3 180.0 -c2 c1 c5 c8 5.3 180.0 -c2 c3 c9 h22 5.3 180.0 -c3 c9 c10 h25 5.3 180.0 -c4 c6 c7 h23 5.3 180.0 -c4 n13 c5 h27 1.3 180.0 -c4 c16 c15 h28 5.3 180.0 -c6 c4 n13 c16 5.3 180.0 -c6 c7 n14 h24 5.3 180.0 -c8 c10 c9 h26 5.3 180.0 -n14 c15 c16 n17 5.3 180.0 -c15 n17 c18 h29 1.3 180.0 -n17 c18 o19 c20 5.3 180.0 -! End ligand improper parameters -! Ligand improper parameters -Xc1 Xc2 Xc3 Xcl11 5.3 180.0 -Xc1 Xc5 Xo12 Xn13 5.3 180.0 -Xc1 Xc8 Xc10 Xcl21 5.3 180.0 -Xc2 Xc1 Xc5 Xc8 5.3 180.0 -Xc2 Xc3 Xc9 Xh23 5.3 180.0 -Xc3 Xc9 Xc10 Xh26 5.3 180.0 -Xc4 Xc6 Xc7 Xh24 5.3 180.0 -Xc4 Xn13 Xc5 Xh28 1.3 180.0 -Xc4 Xc16 Xc15 Xh29 5.3 180.0 -Xc6 Xc4 Xn13 Xc16 5.3 180.0 -Xc6 Xc7 Xn14 Xh25 5.3 180.0 -Xc8 Xc10 Xc9 Xh27 5.3 180.0 -Xn14 Xc15 Xc16 Xn17 5.3 180.0 -Xc15 Xn17 Xc18 Xh30 1.3 180.0 -Xn17 Xc18 Xo19 Xc20 5.3 180.0 -! End ligand improper parameters -! End ligand improper parameters - diff --git a/test/qgpu/amber_vdw_arithmetic/FEP1.fep b/test/qgpu/amber_vdw_arithmetic/FEP1.fep deleted file mode 100644 index c6ab9e5d..00000000 --- a/test/qgpu/amber_vdw_arithmetic/FEP1.fep +++ /dev/null @@ -1,353 +0,0 @@ -!info: ejm_31 --> ejm_42 -[FEP] -states 2 -softcore_use_max_potential on - -[atoms] -1 4687 -2 4688 -3 4689 -4 4690 -5 4691 -6 4692 -7 4693 -8 4694 -9 4695 -10 4696 -11 4697 -12 4698 -13 4699 -14 4700 -15 4701 -16 4702 -17 4703 -18 4704 -19 4705 -20 4706 -21 4707 -22 4708 -23 4709 -24 4710 -25 4711 -26 4712 -27 4713 -28 4714 -29 4715 -30 4716 -31 4717 -32 4718 -33 4719 -34 4720 -35 4721 -36 4722 -37 4723 -38 4724 -39 4725 -40 4726 -41 4727 -42 4728 -43 4729 -44 4730 -45 4731 -46 4732 -47 4733 -48 4734 -49 4735 -50 4736 -51 4737 -52 4738 -53 4739 -54 4740 -55 4741 -56 4742 -57 4743 -58 4744 -59 4745 -60 4746 -61 4747 -62 4748 -63 4749 -64 4750 -65 4751 -66 4752 -67 4753 - - -[change_charges] -1 -0.136 0.000 -2 0.053 0.000 -3 -0.13 0.000 -4 0.128 0.000 -5 0.691 0.000 -6 -0.268 0.000 -7 0.448 0.000 -8 0.053 0.000 -9 -0.094 0.000 -10 -0.13 0.000 -11 -0.06 0.000 -12 -0.548 0.000 -13 -0.48 0.000 -14 -0.71 0.000 -15 0.561 0.000 -16 -0.341 0.000 -17 -0.559 0.000 -18 0.689 0.000 -19 -0.553 0.000 -20 -0.181 0.000 -21 -0.06 0.000 -22 0.155 0.000 -23 0.169 0.000 -24 0.021 0.000 -25 0.145 0.000 -26 0.155 0.000 -27 0.324 0.000 -28 0.138 0.000 -29 0.313 0.000 -30 0.07 0.000 -31 0.07 0.000 -32 0.07 0.000 -33 0.000 -0.135 -34 0.000 0.053 -35 0.000 -0.129 -36 0.000 0.12 -37 0.000 0.692 -38 0.000 -0.268 -39 0.000 0.446 -40 0.000 0.053 -41 0.000 -0.094 -42 0.000 -0.129 -43 0.000 -0.06 -44 0.000 -0.548 -45 0.000 -0.48 -46 0.000 -0.74 -47 0.000 0.535 -48 0.000 -0.301 -49 0.000 -0.559 -50 0.000 0.671 -51 0.000 -0.562 -52 0.000 -0.153 -53 0.000 -0.06 -54 0.000 -0.093 -55 0.000 0.156 -56 0.000 0.169 -57 0.000 0.022 -58 0.000 0.145 -59 0.000 0.156 -60 0.000 0.324 -61 0.000 0.145 -62 0.000 0.33 -63 0.000 0.071 -64 0.000 0.071 -65 0.000 0.05 -66 0.000 0.05 -67 0.000 0.05 - - -[atom_types] -c1 1.953 0.087 0 0 1.953 0.04344 12.01 -c2 1.953 0.087 0 0 1.953 0.04344 12.01 -c3 1.953 0.087 0 0 1.953 0.04344 12.01 -c4 1.953 0.087 0 0 1.953 0.04344 12.01 -c5 1.953 0.087 0 0 1.953 0.04344 12.01 -c6 1.953 0.087 0 0 1.953 0.04344 12.01 -c7 1.953 0.087 0 0 1.953 0.04344 12.01 -c8 1.953 0.087 0 0 1.953 0.04344 12.01 -c9 1.953 0.087 0 0 1.953 0.04344 12.01 -c10 1.953 0.087 0 0 1.953 0.04344 12.01 -cl11 1.856 0.266 0 0 1.856 0.13280 35.45 -o12 1.706 0.210 0 0 1.706 0.10510 16.00 -n13 1.800 0.168 0 0 1.800 0.08385 14.01 -n14 1.800 0.168 0 0 1.800 0.08385 14.01 -c15 1.953 0.087 0 0 1.953 0.04344 12.01 -c16 1.953 0.087 0 0 1.953 0.04344 12.01 -n17 1.800 0.168 0 0 1.800 0.08385 14.01 -c18 1.953 0.087 0 0 1.953 0.04344 12.01 -o19 1.706 0.210 0 0 1.706 0.10510 16.00 -c20 1.897 0.109 0 0 1.897 0.05442 12.01 -cl21 1.856 0.266 0 0 1.856 0.13280 35.45 -h22 1.444 0.016 0 0 1.444 0.00781 1.01 -h23 1.444 0.016 0 0 1.444 0.00781 1.01 -h24 1.377 0.013 0 0 1.377 0.00655 1.01 -h25 1.444 0.016 0 0 1.444 0.00781 1.01 -h26 1.444 0.016 0 0 1.444 0.00781 1.01 -h27 0.619 0.014 0 0 0.619 0.00705 1.01 -h28 1.444 0.016 0 0 1.444 0.00781 1.01 -h29 0.619 0.014 0 0 0.619 0.00705 1.01 -h30 1.484 0.016 0 0 1.484 0.00789 1.01 -h31 1.484 0.016 0 0 1.484 0.00789 1.01 -h32 1.484 0.016 0 0 1.484 0.00789 1.01 -Xc1 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc2 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc3 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc4 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc5 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc6 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc7 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc8 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc9 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc10 1.953 0.087 0 0 1.953 0.04344 12.01 -Xcl11 1.856 0.266 0 0 1.856 0.13280 35.45 -Xo12 1.706 0.210 0 0 1.706 0.10510 16.00 -Xn13 1.800 0.168 0 0 1.800 0.08385 14.01 -Xn14 1.800 0.168 0 0 1.800 0.08385 14.01 -Xc15 1.953 0.087 0 0 1.953 0.04344 12.01 -Xc16 1.953 0.087 0 0 1.953 0.04344 12.01 -Xn17 1.800 0.168 0 0 1.800 0.08385 14.01 -Xc18 1.953 0.087 0 0 1.953 0.04344 12.01 -Xo19 1.706 0.210 0 0 1.706 0.10510 16.00 -Xc20 1.897 0.109 0 0 1.897 0.05442 12.01 -Xcl21 1.856 0.266 0 0 1.856 0.13280 35.45 -Xc22 1.897 0.109 0 0 1.897 0.05442 12.01 -Xh23 1.444 0.016 0 0 1.444 0.00781 1.01 -Xh24 1.444 0.016 0 0 1.444 0.00781 1.01 -Xh25 1.377 0.013 0 0 1.377 0.00655 1.01 -Xh26 1.444 0.016 0 0 1.444 0.00781 1.01 -Xh27 1.444 0.016 0 0 1.444 0.00781 1.01 -Xh28 0.619 0.014 0 0 0.619 0.00705 1.01 -Xh29 1.444 0.016 0 0 1.444 0.00781 1.01 -Xh30 0.619 0.014 0 0 0.619 0.00705 1.01 -Xh31 1.484 0.016 0 0 1.484 0.00789 1.01 -Xh32 1.484 0.016 0 0 1.484 0.00789 1.01 -Xh33 1.484 0.016 0 0 1.484 0.00789 1.01 -Xh34 1.484 0.016 0 0 1.484 0.00789 1.01 -Xh35 1.484 0.016 0 0 1.484 0.00789 1.01 -DUM 0.0000 0.0000 0 0 0.0000 0.0000 1.0080 - -[softcore] -1 0 20 -2 0 20 -3 0 20 -4 0 20 -5 0 20 -6 0 20 -7 0 20 -8 0 20 -9 0 20 -10 0 20 -11 0 20 -12 0 20 -13 0 20 -14 0 20 -15 0 20 -16 0 20 -17 0 20 -18 0 20 -19 0 20 -20 0 20 -21 0 20 -22 0 20 -23 0 20 -24 0 20 -25 0 20 -26 0 20 -27 0 20 -28 0 20 -29 0 20 -30 0 20 -31 0 20 -32 0 20 -33 20 0 -34 20 0 -35 20 0 -36 20 0 -37 20 0 -38 20 0 -39 20 0 -40 20 0 -41 20 0 -42 20 0 -43 20 0 -44 20 0 -45 20 0 -46 20 0 -47 20 0 -48 20 0 -49 20 0 -50 20 0 -51 20 0 -52 20 0 -53 20 0 -54 20 0 -55 20 0 -56 20 0 -57 20 0 -58 20 0 -59 20 0 -60 20 0 -61 20 0 -62 20 0 -63 20 0 -64 20 0 -65 20 0 -66 20 0 -67 20 0 - - -[change_atoms] -1 c1 DUM -2 c2 DUM -3 c3 DUM -4 c4 DUM -5 c5 DUM -6 c6 DUM -7 c7 DUM -8 c8 DUM -9 c9 DUM -10 c10 DUM -11 cl11 DUM -12 o12 DUM -13 n13 DUM -14 n14 DUM -15 c15 DUM -16 c16 DUM -17 n17 DUM -18 c18 DUM -19 o19 DUM -20 c20 DUM -21 cl21 DUM -22 h22 DUM -23 h23 DUM -24 h24 DUM -25 h25 DUM -26 h26 DUM -27 h27 DUM -28 h28 DUM -29 h29 DUM -30 h30 DUM -31 h31 DUM -32 h32 DUM -33 DUM Xc1 -34 DUM Xc2 -35 DUM Xc3 -36 DUM Xc4 -37 DUM Xc5 -38 DUM Xc6 -39 DUM Xc7 -40 DUM Xc8 -41 DUM Xc9 -42 DUM Xc10 -43 DUM Xcl11 -44 DUM Xo12 -45 DUM Xn13 -46 DUM Xn14 -47 DUM Xc15 -48 DUM Xc16 -49 DUM Xn17 -50 DUM Xc18 -51 DUM Xo19 -52 DUM Xc20 -53 DUM Xcl21 -54 DUM Xc22 -55 DUM Xh23 -56 DUM Xh24 -57 DUM Xh25 -58 DUM Xh26 -59 DUM Xh27 -60 DUM Xh28 -61 DUM Xh29 -62 DUM Xh30 -63 DUM Xh31 -64 DUM Xh32 -65 DUM Xh33 -66 DUM Xh34 -67 DUM Xh35 diff --git a/test/qgpu/amber_vdw_arithmetic/README.md b/test/qgpu/amber_vdw_arithmetic/README.md deleted file mode 100644 index 93bf9483..00000000 --- a/test/qgpu/amber_vdw_arithmetic/README.md +++ /dev/null @@ -1,129 +0,0 @@ -# vdW Arithmetic Rule Validation Test - -This test validates the arithmetic vdW combination rule implementation in the CUDA kernel (qgpu) against the Fortran reference implementation (qdyn6). - -## Purpose - -AMBER force fields use the arithmetic combination rule for vdW interactions (Lorentz-Berthelot), while OPLS uses the geometric rule. This test ensures the CUDA implementation correctly handles the arithmetic rule (`vdw_rule = 2` / `FF_TYPE 2`) by comparing energies against the established Fortran code. - -## System Description - -- **Protein**: Tyk2 kinase -- **Ligands**: ejm_31 → ejm_42 FEP pair -- **Force field**: AMBER14sb -- **Atoms**: ~7600 total (protein + water + 2 ligands) -- **Sphere radius**: 25 Å - -The topology file (`dualtop.top`) contains `FF_TYPE 2`, indicating arithmetic vdW combination. - -## Files - -| File | Description | -|------|-------------| -| `eq1.inp` | MD input file (10000 steps, fixed random seed) | -| `dualtop.top` | Topology with AMBER14sb + dual ligand | -| `FEP1.fep` | FEP definition (atom types, charges, softcore) | -| `AMBER14sb_ejm_31_ejm_42_merged.prm` | Merged parameter file | -| `ejm_31.lib` | Ligand 1 library | -| `ejm_42_renumber.lib` | Ligand 2 library (renumbered) | -| `run_fortran.sh` | Run qdyn (Fortran) | -| `run_cuda.sh` | Run qgpu (CUDA) via Python preprocessing | -| `compare_energies.sh` | Compare outputs | -| `compare_energies.py` | Python energy comparison script | - -## Requirements - -- **Fortran (qdyn)**: macOS or Linux, compiled from `src/q6/` -- **CUDA (qgpu)**: Linux with NVIDIA GPU and CUDA toolkit - - The CUDA binary (`src/bin/qdyn_main`) is Linux ELF format - - On macOS, only preprocessing validation is possible - -## Running the Test - -### On Linux (full test) - -```bash -cd test/qgpu/amber_vdw_arithmetic - -# 1. Run Fortran reference -./run_fortran.sh ../../../src/q6/bin/q6/qdyn - -# 2. Run CUDA implementation (requires NVIDIA GPU) -./run_cuda.sh - -# 3. Compare and validate -./compare_energies.sh -``` - -### On macOS (preprocessing validation only) - -```bash -cd test/qgpu/amber_vdw_arithmetic - -# 1. Run Fortran reference (works on macOS) -./run_fortran.sh ../../../src/q6/bin/q6/qdyn - -# 2. Validate preprocessing generates correct CSV files -./run_cuda.sh --preprocess-only - -# This verifies that vdw_rule=2 is correctly written to topo.csv -``` - -## Validation Criteria - -Step 0 energies must match within **0.01 kcal/mol**: - -- Total potential energy -- vdW energy -- Coulomb energy -- Q-surr energies (vdW and electrostatic) - -## Expected Output - -### Preprocessing validation (macOS) - -``` -QGPU Arithmetic vdW Validation Test -==================================== -... -Preprocessing completed successfully. -CSV files generated in: cuda_workdir/dualtop/ -PASS: vdw_rule = 2 (arithmetic) correctly set in topo.csv -``` - -### Energy comparison (Linux) - -``` -Comparing step 0 energies (tolerance: 0.01 kcal/mol) -================================================================================ -PASS: Total energy Fortran= -1234.5678 CUDA= -1234.5679 Diff=0.000100 -PASS: Potential energy Fortran= -2345.6789 CUDA= -2345.6790 Diff=0.000100 -... -================================================================================ - -RESULT: PASS - All energies match within tolerance -``` - -## Troubleshooting - -If the test fails: - -1. Check that both binaries were compiled with the same precision (double recommended) -2. Verify `vdw_rule = 2` appears in both log files during parameter parsing -3. Look for NaN or infinity values in energy outputs -4. Check that the CUDA kernel is using the arithmetic combination formula: - - σ_ij = (σ_i + σ_j) / 2 - - ε_ij = sqrt(ε_i * ε_j) - -## Implementation Details - -The vdW combination rule is controlled by: - - -**Fortran**: Right after section defining the number of atom types (`= No. of atom types`). For example: -- Geometric: `1 = vdW combination rule (1 = Geom. / 2 = Arit.)` (see [example](../../q6/test1/nc12/lig_w.top)) -- Arithmetic: `2 = vdW combination rule (1 = Geom. / 2 = Arit.)` (see [example](./dualtop.top)) - -**CUDA**: Python preprocessing writes either `1` or `2` to line 9 of `topo.csv` (generated with [topology.py](../../../src/Qgpu/topology.py)) - -The arithmetic rule is parsed from topology sections labeled `R* normal:` and `epsilon normal:` (as opposed to `sqrt (Aii) normal:` and `sqrt (Bii) normal:` for geometric). diff --git a/test/qgpu/amber_vdw_arithmetic/compare_energies.py b/test/qgpu/amber_vdw_arithmetic/compare_energies.py deleted file mode 100644 index 454e1ba1..00000000 --- a/test/qgpu/amber_vdw_arithmetic/compare_energies.py +++ /dev/null @@ -1,177 +0,0 @@ -#!/usr/bin/env python3 -""" -Compare energy outputs between Fortran (qdyn6) and CUDA (qgpu) implementations. - -Extracts step 0 energies from both log files and validates they match within -the specified tolerance. This validates the arithmetic vdW combination rule -implementation in the CUDA kernel against the Fortran reference. -""" - -import argparse -import re -import sys -from dataclasses import dataclass -from pathlib import Path - - -@dataclass -class EnergyValues: - """Container for energy values extracted from a log file.""" - total: float = 0.0 - potential: float = 0.0 - kinetic: float = 0.0 - q_surr_el: float = 0.0 - q_surr_vdw: float = 0.0 - - -def parse_log_file(log_path: Path) -> EnergyValues: - """ - Parse a qdyn/qgpu log file and extract step 0 energies. - - Returns: - EnergyValues with total, potential, kinetic, Q-surr el, and Q-surr vdw. - """ - content = log_path.read_text() - energies = EnergyValues() - - # Find the "Energy summary at step 0" block - # Pattern matches lines between "Energy summary at step 0" and "===" - energy_block_match = re.search( - r'Energy summary at step\s+0.*?={3,}', - content, - re.DOTALL - ) - - if energy_block_match: - block = energy_block_match.group() - - # Extract SUM line: "SUM " - sum_match = re.search(r'SUM\s+([\d.-]+)\s+([\d.-]+)\s+([\d.-]+)', block) - if sum_match: - energies.total = float(sum_match.group(1)) - energies.potential = float(sum_match.group(2)) - energies.kinetic = float(sum_match.group(3)) - - # Find Q-atom energies at step 0 - q_block_match = re.search( - r'Q-atom energies at step\s+0.*?={3,}', - content, - re.DOTALL - ) - - if q_block_match: - q_block = q_block_match.group() - - # Extract Q-surr line: "Q-surr. " - # Take the first state (usually state 1) - qsurr_match = re.search( - r'Q-surr\.\s+\d+\s+[\d.]+\s+([\d.-]+)\s+([\d.-]+)', - q_block - ) - if qsurr_match: - energies.q_surr_el = float(qsurr_match.group(1)) - energies.q_surr_vdw = float(qsurr_match.group(2)) - - return energies - - -def compare_energies( - fortran: EnergyValues, - cuda: EnergyValues, - tolerance: float = 0.01 -) -> tuple[bool, list[str]]: - """ - Compare energy values between Fortran and CUDA implementations. - - Returns: - Tuple of (all_passed, list of difference messages) - """ - comparisons = [ - ("Total energy", fortran.total, cuda.total), - ("Potential energy", fortran.potential, cuda.potential), - ("Kinetic energy", fortran.kinetic, cuda.kinetic), - ("Q-surr electrostatic", fortran.q_surr_el, cuda.q_surr_el), - ("Q-surr vdW", fortran.q_surr_vdw, cuda.q_surr_vdw), - ] - - all_passed = True - messages = [] - - for name, f_val, c_val in comparisons: - diff = abs(f_val - c_val) - passed = diff <= tolerance - status = "PASS" if passed else "FAIL" - - msg = f"{status}: {name:25s} Fortran={f_val:12.4f} CUDA={c_val:12.4f} Diff={diff:.6f}" - messages.append(msg) - - if not passed: - all_passed = False - - return all_passed, messages - - -def main(): - parser = argparse.ArgumentParser( - description="Compare Fortran and CUDA energy outputs for vdW arithmetic rule validation" - ) - parser.add_argument( - "fortran_log", - type=Path, - help="Path to Fortran (qdyn6) log file" - ) - parser.add_argument( - "cuda_log", - type=Path, - help="Path to CUDA (qgpu) log file" - ) - parser.add_argument( - "--tolerance", - type=float, - default=0.01, - help="Maximum allowed difference in kcal/mol (default: 0.01)" - ) - - args = parser.parse_args() - - # Check files exist - if not args.fortran_log.exists(): - print(f"Error: Fortran log file not found: {args.fortran_log}") - sys.exit(1) - - if not args.cuda_log.exists(): - print(f"Error: CUDA log file not found: {args.cuda_log}") - sys.exit(1) - - # Parse log files - print(f"Parsing Fortran log: {args.fortran_log}") - fortran_energies = parse_log_file(args.fortran_log) - - print(f"Parsing CUDA log: {args.cuda_log}") - cuda_energies = parse_log_file(args.cuda_log) - - # Compare energies - print(f"\nComparing step 0 energies (tolerance: {args.tolerance} kcal/mol)") - print("=" * 80) - - all_passed, messages = compare_energies( - fortran_energies, - cuda_energies, - args.tolerance - ) - - for msg in messages: - print(msg) - - print("=" * 80) - - if all_passed: - print("\nRESULT: PASS - All energies match within tolerance") - sys.exit(0) - else: - print("\nRESULT: FAIL - Some energies differ beyond tolerance") - sys.exit(1) - - -if __name__ == "__main__": - main() diff --git a/test/qgpu/amber_vdw_arithmetic/compare_energies.sh b/test/qgpu/amber_vdw_arithmetic/compare_energies.sh deleted file mode 100755 index a638b04b..00000000 --- a/test/qgpu/amber_vdw_arithmetic/compare_energies.sh +++ /dev/null @@ -1,31 +0,0 @@ -#!/bin/bash -# -# Compare Fortran and CUDA energy outputs -# -# Usage: ./compare_energies.sh -# -# Requires: eq1_fortran.log and eq1_cuda.log to exist (run run_fortran.sh and run_cuda.sh first) - -set -e - -SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" -cd "$SCRIPT_DIR" - -FORTRAN_LOG="eq1_fortran.log" -CUDA_LOG="eq1_cuda.log" - -# Check that both log files exist -if [ ! -f "$FORTRAN_LOG" ]; then - echo "Error: $FORTRAN_LOG not found" - echo "Run ./run_fortran.sh first" - exit 1 -fi - -if [ ! -f "$CUDA_LOG" ]; then - echo "Error: $CUDA_LOG not found" - echo "Run ./run_cuda.sh first" - exit 1 -fi - -# Run the Python comparison script -python3 compare_energies.py "$FORTRAN_LOG" "$CUDA_LOG" "$@" diff --git a/test/qgpu/amber_vdw_arithmetic/dualtop.top b/test/qgpu/amber_vdw_arithmetic/dualtop.top deleted file mode 100644 index 7d173933..00000000 --- a/test/qgpu/amber_vdw_arithmetic/dualtop.top +++ /dev/null @@ -1,27376 +0,0 @@ -Q topology file -TITLE MKC_p -DATE 20250916 -VERSION 6.01 -LIB_FILES /Users/davidararipe/projects/Q/src/QligFEP/FF/AMBER14sb.lib;ejm_31.lib;ejm_42_renumber.lib -FORCEFIELD Q-Amber14SB -FF_TYPE 2 -PRM_FILE AMBER14sb_ejm_31_ejm_42_merged.prm -END of header - 7603 4753 = Total no. of atoms, no. of solute atoms. 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17.025 35.425 -27.468 16.328 35.328 -26.820 - 16.830 34.764 -28.132 17.025 35.425 -24.366 - 16.143 35.393 -24.736 17.217 36.359 -24.282 - 20.128 26.119 -30.570 19.499 26.805 -30.795 - 20.522 25.870 -31.406 - 7603 = No. of integer atom codes. iac's: - 39 22 39 39 4 56 47 32 25 33 2 33 22 39 39 39 - 58 40 4 56 47 32 25 33 2 39 22 39 39 39 22 39 - 39 39 4 56 47 32 25 33 22 39 39 9 9 38 9 38 - 9 38 9 38 9 38 4 56 47 32 25 33 22 39 39 11 - 51 20 37 50 32 24 36 4 56 47 32 25 33 8 39 39 - 8 39 39 8 39 39 8 41 41 49 32 32 32 4 56 47 - 32 25 33 8 39 39 8 39 39 8 33 33 48 32 9 48 - 32 32 48 32 32 4 56 47 32 25 33 22 39 39 9 9 - 38 9 38 4 58 40 9 38 9 38 4 56 47 32 25 33 - 1 39 39 2 39 22 39 39 39 22 39 39 39 4 56 47 - 32 25 33 8 39 39 8 39 39 8 39 39 8 41 41 49 - 32 32 32 4 56 47 32 25 33 8 39 39 8 39 39 8 - 39 39 8 41 41 49 32 32 32 4 56 47 32 25 33 2 - 39 22 39 39 39 1 39 39 22 39 39 39 4 56 47 32 - 25 33 8 39 39 8 39 39 8 33 33 48 32 9 48 32 - 32 48 32 32 4 56 47 32 25 33 1 39 39 4 56 58 - 40 4 56 47 32 25 33 1 39 39 2 39 22 39 39 39 - 22 39 39 39 4 56 47 32 25 33 33 4 56 47 32 25 - 33 1 39 39 1 39 39 17 57 57 4 56 47 32 25 33 - 33 4 56 47 32 25 33 22 39 39 11 50 32 20 37 50 - 32 24 36 4 56 47 32 25 33 22 39 39 9 9 38 9 - 38 9 38 9 38 9 38 4 56 47 32 25 33 33 4 56 - 47 32 25 33 8 39 39 8 39 39 8 39 39 8 41 41 - 49 32 32 32 4 56 47 32 25 33 2 39 22 39 39 39 - 22 39 39 39 4 56 47 32 25 33 1 33 33 58 40 4 - 56 47 32 25 33 1 39 39 2 39 22 39 39 39 22 39 - 39 39 4 56 47 32 25 33 22 39 39 9 9 38 9 38 - 4 58 40 9 38 9 38 4 56 47 32 25 33 1 33 33 - 63 42 4 56 47 32 25 33 22 39 39 9 9 38 9 38 - 4 58 40 9 38 9 38 4 56 47 32 25 33 1 39 39 - 4 56 58 40 4 56 47 22 33 33 22 39 39 22 39 39 - 25 33 4 56 47 32 25 33 2 33 22 39 39 39 58 40 - 4 56 47 32 25 33 1 39 39 4 56 47 32 32 4 56 - 47 32 25 33 1 39 39 4 56 58 40 4 56 47 32 25 - 33 33 4 56 47 32 25 33 2 33 22 39 39 39 58 40 - 4 56 47 32 25 33 33 4 56 47 32 25 33 1 39 39 - 1 39 39 17 57 57 4 56 47 32 25 33 1 39 39 1 - 33 33 62 22 33 33 33 4 56 47 32 25 33 2 39 22 - 39 39 39 22 39 39 39 4 56 47 32 25 33 22 39 39 - 39 4 56 47 32 25 33 2 39 22 39 39 39 22 39 39 - 39 4 56 47 32 25 33 8 39 39 8 39 39 8 39 39 - 8 41 41 49 32 32 32 4 56 47 32 25 33 22 39 39 - 39 4 56 47 32 25 33 1 39 39 2 39 22 39 39 39 - 22 39 39 39 4 56 47 32 25 33 8 39 39 8 39 39 - 8 39 39 8 41 41 49 32 32 32 4 56 47 32 25 33 - 22 39 39 39 4 56 47 32 25 33 1 39 39 4 56 58 - 40 4 56 47 32 25 33 1 33 33 63 42 4 56 47 32 - 25 33 33 4 56 47 22 33 33 22 39 39 22 39 39 25 - 33 4 56 47 32 25 33 1 39 39 1 39 39 4 56 47 - 32 32 4 56 47 32 25 33 22 39 39 11 51 20 37 50 - 32 24 36 4 56 47 32 25 33 8 39 39 8 39 39 8 - 33 33 48 32 9 48 32 32 48 32 32 4 56 47 32 25 - 33 1 33 33 58 40 4 56 47 32 25 33 33 4 56 47 - 32 25 33 22 39 39 29 24 36 50 32 16 9 38 9 38 - 9 38 9 38 10 4 56 47 32 25 33 8 39 39 8 39 - 39 8 39 39 8 41 41 49 32 32 32 4 56 47 32 25 - 33 1 39 39 1 39 39 4 56 47 32 32 4 56 47 32 - 25 33 1 39 39 1 39 39 17 57 57 4 56 47 32 25 - 33 2 39 22 39 39 39 1 39 39 22 39 39 39 4 56 - 47 32 25 33 1 39 39 4 56 58 40 4 56 47 32 25 - 33 2 39 22 39 39 39 1 39 39 22 39 39 39 4 56 - 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8 39 39 8 39 39 8 41 41 49 32 32 32 4 56 47 - 32 25 33 1 33 33 58 40 4 56 47 32 25 33 1 39 - 39 2 39 22 39 39 39 22 39 39 39 4 56 47 32 25 - 33 1 39 39 1 39 39 4 56 47 32 32 4 56 47 32 - 25 33 1 39 39 2 39 22 39 39 39 22 39 39 39 4 - 56 47 32 25 33 2 39 22 39 39 39 22 39 39 39 4 - 56 47 32 25 33 1 39 39 1 33 33 62 22 33 33 33 - 4 56 47 32 25 33 1 39 39 1 39 39 17 57 57 4 - 56 47 32 25 33 22 39 39 9 9 38 9 38 4 58 40 - 9 38 9 38 4 56 47 32 25 33 2 39 22 39 39 39 - 22 39 39 39 4 56 47 22 33 33 22 39 39 22 39 39 - 25 33 4 56 47 32 25 33 1 39 39 2 39 22 39 39 - 39 22 39 39 39 4 56 47 32 25 33 33 4 56 47 32 - 25 33 1 33 33 58 40 4 56 47 32 25 33 1 39 39 - 2 39 22 39 39 39 22 39 39 39 4 56 47 32 25 33 - 8 39 39 8 39 39 8 33 33 48 32 9 48 32 32 48 - 32 32 4 56 47 32 25 33 1 39 39 4 56 58 40 4 - 56 47 32 25 33 22 39 39 9 9 38 9 38 4 58 40 - 9 38 9 38 4 56 47 32 25 33 1 39 39 2 39 22 - 39 39 39 22 39 39 39 4 56 47 22 33 33 22 39 39 - 22 39 39 25 33 4 56 47 32 25 33 8 39 39 8 39 - 39 8 33 33 48 32 9 48 32 32 48 32 32 4 56 47 - 32 25 33 22 39 39 11 50 32 20 37 51 23 36 4 56 - 47 32 25 33 1 33 33 58 40 4 56 47 32 25 33 2 - 39 22 39 39 39 1 39 39 22 39 39 39 4 56 47 32 - 25 33 33 4 56 47 32 25 33 1 39 39 2 39 22 39 - 39 39 22 39 39 39 4 56 47 32 25 33 22 39 39 39 - 4 56 47 32 25 33 1 39 39 1 39 39 4 56 47 32 - 32 4 56 47 32 25 33 1 39 39 2 39 22 39 39 39 - 22 39 39 39 4 56 47 32 25 33 1 39 39 2 39 22 - 39 39 39 22 39 39 39 4 56 47 32 25 33 1 39 39 - 2 39 22 39 39 39 22 39 39 39 4 56 47 32 25 33 - 22 39 39 9 9 38 9 38 9 38 9 38 9 38 4 56 - 47 32 25 33 22 39 39 39 4 56 47 32 25 33 1 39 - 39 1 39 39 4 56 47 32 32 4 56 47 32 25 33 1 - 39 39 1 39 39 4 56 47 32 32 4 56 47 32 25 33 - 2 39 22 39 39 39 1 39 39 22 39 39 39 4 56 47 - 32 25 33 1 33 33 63 42 4 56 47 32 25 33 1 39 - 39 1 39 39 17 57 57 4 56 47 32 25 33 33 4 56 - 47 32 25 33 1 39 39 1 33 33 62 22 33 33 33 4 - 56 47 32 25 33 22 39 39 39 4 56 47 32 25 33 22 - 39 39 9 9 38 9 38 4 58 40 9 38 9 38 4 56 - 47 32 25 33 1 39 39 2 39 22 39 39 39 22 39 39 - 39 4 56 47 32 25 33 22 39 39 11 51 20 37 50 32 - 24 36 4 56 47 32 25 33 22 39 39 39 4 56 47 32 - 25 33 1 39 39 1 39 39 4 56 47 32 32 4 56 47 - 32 25 33 22 39 39 11 50 32 20 37 51 23 36 4 56 - 47 32 25 33 22 39 39 9 9 38 9 38 4 58 40 9 - 38 9 38 4 56 47 32 25 33 2 39 22 39 39 39 1 - 39 39 22 39 39 39 4 56 47 32 25 33 22 39 39 11 - 51 20 37 50 32 24 36 4 56 47 32 25 33 8 39 39 - 8 39 39 8 33 33 48 32 9 48 32 32 48 32 32 4 - 56 47 32 25 33 1 39 39 4 56 58 40 4 56 47 32 - 25 33 1 39 39 2 39 22 39 39 39 22 39 39 39 4 - 56 47 32 25 33 22 39 39 39 4 56 47 32 25 33 22 - 39 39 39 4 56 47 32 25 33 8 39 39 8 39 39 8 - 33 33 48 32 9 48 32 32 48 32 32 4 56 47 32 25 - 33 1 39 39 4 56 47 32 32 4 56 47 32 25 33 2 - 39 22 39 39 39 22 39 39 39 4 56 47 32 25 33 1 - 39 39 2 39 22 39 39 39 22 39 39 39 4 56 47 32 - 25 33 1 39 39 2 39 22 39 39 39 22 39 39 39 4 - 56 47 32 25 33 1 39 39 4 56 58 40 4 56 47 32 - 25 33 1 39 39 4 56 47 32 32 4 56 47 32 25 33 - 1 39 39 4 56 58 40 4 56 47 32 25 33 8 39 39 - 8 39 39 8 33 33 48 32 9 48 32 32 48 32 32 4 - 56 47 32 25 33 1 39 39 2 39 22 39 39 39 22 39 - 39 39 4 56 47 32 25 33 2 39 22 39 39 39 22 39 - 39 39 4 56 47 32 25 33 8 39 39 8 39 39 8 39 - 39 8 41 41 49 32 32 32 4 56 47 32 25 33 2 39 - 22 39 39 39 1 39 39 22 39 39 39 4 56 47 32 25 - 33 33 4 56 47 32 25 33 1 39 39 4 56 58 40 4 - 56 47 32 25 33 22 39 39 9 9 38 9 38 9 38 9 - 38 9 38 4 56 47 32 25 33 33 4 56 47 32 25 33 - 1 39 39 2 39 22 39 39 39 22 39 39 39 4 56 47 - 32 25 33 22 39 39 39 4 56 47 32 25 33 8 39 39 - 8 39 39 8 39 39 8 41 41 49 32 32 32 4 56 47 - 32 25 33 22 39 39 39 4 56 47 32 25 33 2 39 22 - 39 39 39 22 39 39 39 4 56 47 22 33 33 22 39 39 - 22 39 39 25 33 4 56 47 32 25 33 1 39 39 1 39 - 39 17 57 57 4 56 47 32 25 33 33 4 56 47 32 25 - 33 22 39 39 11 50 32 20 37 51 23 36 4 56 47 32 - 25 33 1 39 39 1 39 39 17 57 57 4 56 47 32 25 - 33 22 39 39 9 9 38 9 38 4 58 40 9 38 9 38 - 4 56 47 32 25 33 22 39 39 9 9 38 9 38 4 58 - 40 9 38 9 38 4 56 47 32 25 33 8 39 39 8 39 - 39 8 33 33 48 32 9 48 32 32 48 32 32 4 56 47 - 32 25 33 2 39 22 39 39 39 22 39 39 39 4 56 47 - 32 25 33 8 39 39 8 39 39 8 33 33 48 32 9 48 - 32 32 48 32 32 4 56 47 32 25 33 1 39 39 1 39 - 39 17 57 57 4 56 47 32 25 33 1 39 39 4 56 58 - 40 4 56 47 32 25 33 33 4 56 47 32 25 33 1 39 - 39 4 56 58 40 4 56 47 32 25 33 1 33 33 58 40 - 4 56 47 22 33 33 22 39 39 22 39 39 25 33 4 56 - 47 32 25 33 2 39 22 39 39 39 22 39 39 39 4 56 - 47 32 25 33 22 39 39 9 9 38 9 38 9 38 9 38 - 9 38 4 56 47 32 25 33 22 39 39 29 24 36 50 32 - 16 9 38 9 38 9 38 9 38 10 4 56 47 32 25 33 - 22 39 39 9 9 38 9 38 4 58 40 9 38 9 38 4 - 56 47 32 25 33 22 39 39 39 4 56 47 22 33 33 22 - 39 39 22 39 39 25 33 4 56 47 32 25 33 1 39 39 - 1 39 39 17 57 57 4 56 47 32 25 33 1 33 33 63 - 42 4 56 47 32 25 33 1 39 39 2 39 22 39 39 39 - 22 39 39 39 4 56 47 32 25 33 8 39 39 8 39 39 - 8 39 39 8 41 41 49 32 32 32 4 56 47 32 25 33 - 1 39 39 1 39 39 17 57 57 4 56 47 32 25 33 22 - 39 39 9 9 38 9 38 4 58 40 9 38 9 38 4 56 - 47 32 25 33 8 39 39 8 39 39 8 39 39 8 41 41 - 49 32 32 32 4 56 47 32 25 33 22 39 39 9 9 38 - 9 38 9 38 9 38 9 38 4 56 47 32 25 33 22 39 - 39 9 9 38 9 38 4 58 40 9 38 9 38 4 56 47 - 32 25 33 22 39 39 9 9 38 9 38 4 58 40 9 38 - 9 38 4 56 47 32 25 33 22 39 39 39 4 56 47 32 - 25 33 1 33 33 58 40 4 56 47 32 25 33 1 39 39 - 4 56 58 40 4 56 47 32 25 33 2 39 22 39 39 39 - 22 39 39 39 4 56 47 32 25 33 22 39 39 29 24 36 - 50 32 16 9 38 9 38 9 38 9 38 10 4 56 47 32 - 25 33 1 33 33 58 40 4 56 47 32 25 33 22 39 39 - 9 9 38 9 38 9 38 9 38 9 38 4 56 47 32 25 - 33 33 4 56 47 32 25 33 2 39 22 39 39 39 22 39 - 39 39 4 56 47 32 25 33 2 33 22 39 39 39 58 40 - 4 56 47 32 25 33 1 39 39 2 39 22 39 39 39 22 - 39 39 39 4 56 47 32 25 33 22 39 39 9 9 38 9 - 38 4 58 40 9 38 9 38 4 56 47 32 25 33 1 39 - 39 1 39 39 17 57 57 4 56 47 32 25 33 1 39 39 - 2 39 22 39 39 39 22 39 39 39 4 56 47 32 25 33 - 1 39 39 2 39 22 39 39 39 22 39 39 39 4 56 47 - 32 25 33 2 33 22 39 39 39 58 40 4 56 47 32 25 - 33 22 39 39 11 51 20 37 50 32 24 36 4 56 47 32 - 25 33 1 33 33 63 42 4 56 47 32 25 33 1 39 39 - 4 56 58 40 4 56 47 32 25 33 1 33 33 58 40 4 - 56 47 32 25 33 1 33 33 58 40 4 56 47 32 25 33 - 1 39 39 1 39 39 4 56 47 32 32 4 56 47 32 25 - 33 1 33 33 58 40 4 56 47 22 33 33 22 39 39 22 - 39 39 25 33 4 56 47 22 33 33 22 39 39 22 39 39 - 25 33 4 56 47 32 25 33 2 33 22 39 39 39 58 40 - 4 56 47 32 25 33 8 39 39 8 39 39 8 39 39 8 - 41 41 49 32 32 32 4 56 47 32 25 33 22 39 39 9 - 9 38 9 38 9 38 9 38 9 38 4 56 47 32 25 33 - 1 39 39 2 39 22 39 39 39 22 39 39 39 4 56 47 - 32 25 33 1 39 39 1 39 39 17 57 57 4 56 47 32 - 25 33 1 39 39 2 39 22 39 39 39 22 39 39 39 4 - 56 47 32 25 33 2 39 22 39 39 39 1 39 39 22 39 - 39 39 4 56 47 32 25 33 33 4 56 47 32 25 33 2 - 39 22 39 39 39 1 39 39 22 39 39 39 4 56 47 32 - 25 33 22 39 39 39 4 56 47 32 25 33 1 39 39 1 - 39 39 4 56 47 32 32 4 56 47 32 25 33 33 4 56 - 47 32 25 33 1 39 39 1 39 39 4 56 47 32 32 4 - 56 47 32 25 33 1 39 39 1 33 33 62 22 33 33 33 - 4 56 47 32 25 33 2 33 22 39 39 39 58 40 4 56 - 47 32 25 33 2 39 22 39 39 39 22 39 39 39 4 56 - 47 32 25 33 1 39 39 2 39 22 39 39 39 22 39 39 - 39 4 56 47 32 25 33 8 39 39 8 39 39 8 33 33 - 48 32 9 48 32 32 48 32 32 4 56 47 32 25 33 1 - 39 39 2 39 22 39 39 39 22 39 39 39 4 56 47 32 - 25 33 2 33 22 39 39 39 58 40 4 56 47 32 25 33 - 1 39 39 1 39 39 17 57 57 4 56 47 32 25 33 1 - 39 39 2 39 22 39 39 39 22 39 39 39 4 56 47 32 - 25 33 1 39 39 2 39 22 39 39 39 22 39 39 39 4 - 56 47 32 25 33 1 39 39 1 39 39 17 57 57 4 56 - 47 32 25 33 8 39 39 8 39 39 8 33 33 48 32 9 - 48 32 32 48 32 32 4 56 47 32 25 33 33 4 56 47 - 32 25 33 1 39 39 1 39 39 17 57 57 4 56 47 32 - 25 33 8 39 39 8 39 39 8 33 33 48 32 9 48 32 - 32 48 32 32 4 56 47 32 25 33 1 39 39 2 39 22 - 39 39 39 22 39 39 39 4 56 47 22 33 33 22 39 39 - 22 39 39 25 33 4 56 47 32 25 33 8 39 39 8 39 - 39 8 33 33 48 32 9 48 32 32 48 32 32 4 56 47 - 22 33 33 22 39 39 22 39 39 25 33 4 56 47 32 25 - 33 1 39 39 4 56 58 40 4 56 47 32 25 33 8 39 - 39 8 39 39 8 39 39 8 41 41 49 32 32 32 4 56 - 47 32 25 33 1 33 33 63 42 4 56 47 22 33 33 22 - 39 39 22 39 39 25 33 4 56 47 32 25 33 1 33 33 - 63 42 4 56 47 32 25 33 1 39 39 1 39 39 17 57 - 57 4 56 47 32 25 33 2 39 22 39 39 39 22 39 39 - 39 4 56 47 32 25 33 22 39 39 9 9 38 9 38 4 - 58 40 9 38 9 38 4 56 47 32 25 33 22 39 39 11 - 51 20 37 50 32 24 36 4 56 47 32 25 33 1 39 39 - 2 39 22 39 39 39 22 39 39 39 4 56 47 32 25 33 - 1 39 39 1 33 33 62 22 33 33 33 4 56 47 32 25 - 33 8 39 39 8 39 39 8 39 39 8 41 41 49 32 32 - 32 4 56 47 32 25 33 1 39 39 4 56 47 32 32 4 - 56 47 32 25 33 1 33 33 63 42 4 56 47 32 25 33 - 22 39 39 29 24 36 50 32 16 9 38 9 38 9 38 9 - 38 10 4 56 47 32 25 33 1 39 39 1 39 39 17 57 - 57 4 56 47 32 25 33 2 33 22 39 39 39 58 40 4 - 56 47 32 25 33 1 39 39 1 39 39 17 57 57 4 56 - 47 32 25 33 22 39 39 39 4 56 47 32 25 33 1 33 - 33 58 40 4 56 47 32 25 33 22 39 39 9 9 38 9 - 38 9 38 9 38 9 38 4 56 47 32 25 33 8 39 39 - 8 39 39 8 33 33 48 32 9 48 32 32 48 32 32 4 - 56 47 22 33 33 22 39 39 22 39 39 25 33 4 56 47 - 32 25 33 2 33 22 39 39 39 58 40 4 56 47 32 25 - 33 22 39 39 9 9 38 9 38 9 38 9 38 9 38 4 - 56 47 32 25 33 1 39 39 1 39 39 17 57 57 4 56 - 47 32 25 33 1 39 39 4 56 47 32 32 4 56 47 32 - 25 33 1 39 39 2 39 22 39 39 39 22 39 39 39 4 - 56 47 32 25 33 2 39 22 39 39 39 1 39 39 22 39 - 39 39 4 56 47 22 33 33 22 39 39 22 39 39 25 33 - 4 56 47 32 25 33 2 39 22 39 39 39 1 39 39 22 - 39 39 39 4 56 47 32 25 33 1 39 39 2 39 22 39 - 39 39 22 39 39 39 4 56 47 32 25 33 8 39 39 8 - 39 39 8 39 39 8 41 41 49 32 32 32 4 56 47 32 - 25 33 2 33 22 39 39 39 58 40 4 56 47 32 25 33 - 2 39 22 39 39 39 22 39 39 39 4 56 47 32 25 33 - 22 39 39 11 50 32 20 37 51 23 36 4 56 47 32 25 - 33 1 39 39 1 39 39 17 57 57 4 56 47 32 25 33 - 8 39 39 8 39 39 8 39 39 8 41 41 49 32 32 32 - 4 56 47 32 25 33 22 39 39 9 9 38 9 38 4 58 - 40 9 38 9 38 4 56 47 32 25 33 1 39 39 1 39 - 39 4 56 47 32 32 4 56 47 32 22 33 33 33 97 98 - 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 - 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 - 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 - 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 - 163 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 - 43 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 - 43 60 43 43 60 43 43 60 43 43 60 43 43 60 43 43 - 60 43 43 - 7667 4817 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) - 1 2 1 2 3 1 2 4 1 2 5 2 5 6 3 - 5 7 4 7 8 5 7 9 6 9 10 1 9 11 7 - 9 19 2 11 12 1 11 13 7 11 17 8 13 14 1 - 13 15 1 13 16 1 17 18 9 19 20 3 19 21 4 - 21 22 5 21 23 6 23 24 1 23 25 7 23 35 2 - 25 26 1 25 27 7 25 31 7 27 28 1 27 29 1 - 27 30 1 31 32 1 31 33 1 31 34 1 35 36 3 - 35 37 4 37 38 5 37 39 6 39 40 1 39 41 7 - 39 55 2 41 42 1 41 43 1 41 44 10 44 45 11 - 44 53 11 45 46 12 45 47 11 47 48 12 47 49 11 - 49 50 12 49 51 11 51 52 12 51 53 11 53 54 12 - 55 56 3 55 57 4 57 58 5 57 59 6 59 60 1 - 59 61 7 59 72 2 61 62 1 61 63 1 61 64 13 - 64 65 14 64 70 15 65 66 16 66 67 12 66 68 17 - 68 69 5 68 70 18 70 71 12 72 73 3 72 74 4 - 74 75 5 74 76 6 76 77 1 76 78 7 76 94 2 - 78 79 1 78 80 1 78 81 7 81 82 1 81 83 1 - 81 84 7 84 85 1 84 86 1 84 87 7 87 88 1 - 87 89 1 87 90 19 90 91 5 90 92 5 90 93 5 - 94 95 3 94 96 4 96 97 5 96 98 6 98 99 1 - 98 100 7 98 118 2 100 101 1 100 102 1 100 103 7 - 103 104 1 103 105 1 103 106 7 106 107 1 106 108 1 - 106 109 20 109 110 5 109 111 21 111 112 21 111 115 21 - 112 113 5 112 114 5 115 116 5 115 117 5 118 119 3 - 118 120 4 120 121 5 120 122 6 122 123 1 122 124 7 - 122 139 2 124 125 1 124 126 1 124 127 10 127 128 11 - 127 137 11 128 129 12 128 130 11 130 131 12 130 132 22 - 132 133 23 132 135 22 133 134 9 135 136 12 135 137 11 - 137 138 12 139 140 3 139 141 4 141 142 5 141 143 6 - 143 144 1 143 145 7 143 158 2 145 146 1 145 147 1 - 145 148 7 148 149 1 148 150 7 148 154 7 150 151 1 - 150 152 1 150 153 1 154 155 1 154 156 1 154 157 1 - 158 159 3 158 160 4 160 161 5 160 162 6 162 163 1 - 162 164 7 162 180 2 164 165 1 164 166 1 164 167 7 - 167 168 1 167 169 1 167 170 7 170 171 1 170 172 1 - 170 173 7 173 174 1 173 175 1 173 176 19 176 177 5 - 176 178 5 176 179 5 180 181 3 180 182 4 182 183 5 - 182 184 6 184 185 1 184 186 7 184 202 2 186 187 1 - 186 188 1 186 189 7 189 190 1 189 191 1 189 192 7 - 192 193 1 192 194 1 192 195 7 195 196 1 195 197 1 - 195 198 19 198 199 5 198 200 5 198 201 5 202 203 3 - 202 204 4 204 205 5 204 206 6 206 207 1 206 208 7 - 206 221 2 208 209 1 208 210 7 208 214 7 210 211 1 - 210 212 1 210 213 1 214 215 1 214 216 1 214 217 7 - 217 218 1 217 219 1 217 220 1 221 222 3 221 223 4 - 223 224 5 223 225 6 225 226 1 225 227 7 225 245 2 - 227 228 1 227 229 1 227 230 7 230 231 1 230 232 1 - 230 233 7 233 234 1 233 235 1 233 236 20 236 237 5 - 236 238 21 238 239 21 238 242 21 239 240 5 239 241 5 - 242 243 5 242 244 5 245 246 3 245 247 4 247 248 5 - 247 249 6 249 250 1 249 251 7 249 258 2 251 252 1 - 251 253 1 251 254 2 254 255 3 254 256 23 256 257 9 - 258 259 3 258 260 4 260 261 5 260 262 6 262 263 1 - 262 264 7 262 277 2 264 265 1 264 266 1 264 267 7 - 267 268 1 267 269 7 267 273 7 269 270 1 269 271 1 - 269 272 1 273 274 1 273 275 1 273 276 1 277 278 3 - 277 279 4 279 280 5 279 281 6 281 282 1 281 283 1 - 281 284 2 284 285 3 284 286 4 286 287 5 286 288 6 - 288 289 1 288 290 7 288 299 2 290 291 1 290 292 1 - 290 293 7 293 294 1 293 295 1 293 296 2 296 297 24 - 296 298 24 299 300 3 299 301 4 301 302 5 301 303 6 - 303 304 1 303 305 1 303 306 2 306 307 3 306 308 4 - 308 309 5 308 310 6 310 311 1 310 312 7 310 324 2 - 312 313 1 312 314 1 312 315 13 315 316 25 315 322 15 - 316 317 5 316 318 17 318 319 12 318 320 17 320 321 5 - 320 322 18 322 323 12 324 325 3 324 326 4 326 327 5 - 326 328 6 328 329 1 328 330 7 328 344 2 330 331 1 - 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2875 2876 3 2875 2877 4 2877 2878 5 2877 2879 6 2879 2880 1 - 2879 2881 7 2879 2896 2 2881 2882 1 2881 2883 1 2881 2884 10 - 2884 2885 11 2884 2894 11 2885 2886 12 2885 2887 11 2887 2888 12 - 2887 2889 22 2889 2890 23 2889 2892 22 2890 2891 9 2892 2893 12 - 2892 2894 11 2894 2895 12 2896 2897 3 2896 2898 4 2898 2899 5 - 2898 2900 6 2900 2901 1 2900 2902 7 2900 2906 2 2902 2903 1 - 2902 2904 1 2902 2905 1 2906 2907 3 2906 2908 4 2908 2909 6 - 2908 2918 6 2909 2910 1 2909 2911 1 2909 2912 7 2912 2913 1 - 2912 2914 1 2912 2915 7 2915 2916 1 2915 2917 1 2915 2918 7 - 2918 2919 1 2918 2920 2 2920 2921 3 2920 2922 4 2922 2923 5 - 2922 2924 6 2924 2925 1 2924 2926 7 2924 2935 2 2926 2927 1 - 2926 2928 1 2926 2929 7 2929 2930 1 2929 2931 1 2929 2932 2 - 2932 2933 24 2932 2934 24 2935 2936 3 2935 2937 4 2937 2938 5 - 2937 2939 6 2939 2940 1 2939 2941 7 2939 2946 2 2941 2942 1 - 2941 2943 1 2941 2944 26 2944 2945 27 2946 2947 3 2946 2948 4 - 2948 2949 5 2948 2950 6 2950 2951 1 2950 2952 7 2950 2965 2 - 2952 2953 1 2952 2954 1 2952 2955 7 2955 2956 1 2955 2957 7 - 2955 2961 7 2957 2958 1 2957 2959 1 2957 2960 1 2961 2962 1 - 2961 2963 1 2961 2964 1 2965 2966 3 2965 2967 4 2967 2968 5 - 2967 2969 6 2969 2970 1 2969 2971 7 2969 2987 2 2971 2972 1 - 2971 2973 1 2971 2974 7 2974 2975 1 2974 2976 1 2974 2977 7 - 2977 2978 1 2977 2979 1 2977 2980 7 2980 2981 1 2980 2982 1 - 2980 2983 19 2983 2984 5 2983 2985 5 2983 2986 5 2987 2988 3 - 2987 2989 4 2989 2990 5 2989 2991 6 2991 2992 1 2991 2993 7 - 2991 3002 2 2993 2994 1 2993 2995 1 2993 2996 7 2996 2997 1 - 2996 2998 1 2996 2999 2 2999 3000 24 2999 3001 24 3002 3003 3 - 3002 3004 4 3004 3005 5 3004 3006 6 3006 3007 1 3006 3008 7 - 3006 3023 2 3008 3009 1 3008 3010 1 3008 3011 10 3011 3012 11 - 3011 3021 11 3012 3013 12 3012 3014 11 3014 3015 12 3014 3016 22 - 3016 3017 23 3016 3019 22 3017 3018 9 3019 3020 12 3019 3021 11 - 3021 3022 12 3023 3024 3 3023 3025 4 3025 3026 5 3025 3027 6 - 3027 3028 1 3027 3029 7 3027 3045 2 3029 3030 1 3029 3031 1 - 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3109 3110 5 3109 3111 6 3111 3112 1 3111 3113 7 3111 3117 2 - 3113 3114 1 3113 3115 1 3113 3116 1 3117 3118 3 3117 3119 4 - 3119 3120 5 3119 3121 6 3121 3122 1 3121 3123 7 3121 3128 2 - 3123 3124 1 3123 3125 1 3123 3126 8 3126 3127 9 3128 3129 3 - 3128 3130 4 3130 3131 5 3130 3132 6 3132 3133 1 3132 3134 7 - 3132 3141 2 3134 3135 1 3134 3136 1 3134 3137 2 3137 3138 3 - 3137 3139 23 3139 3140 9 3141 3142 3 3141 3143 4 3143 3144 5 - 3143 3145 6 3145 3146 1 3145 3147 7 3145 3157 2 3147 3148 1 - 3147 3149 7 3147 3153 7 3149 3150 1 3149 3151 1 3149 3152 1 - 3153 3154 1 3153 3155 1 3153 3156 1 3157 3158 3 3157 3159 4 - 3159 3160 5 3159 3161 6 3161 3162 1 3161 3163 7 3161 3181 2 - 3163 3164 1 3163 3165 1 3163 3166 29 3166 3167 30 3166 3180 31 - 3167 3168 12 3167 3169 18 3169 3170 5 3169 3171 32 3171 3172 11 - 3171 3180 33 3172 3173 12 3172 3174 11 3174 3175 12 3174 3176 11 - 3176 3177 12 3176 3178 11 3178 3179 12 3178 3180 34 3181 3182 3 - 3181 3183 4 3183 3184 5 3183 3185 6 3185 3186 1 3185 3187 7 - 3185 3192 2 3187 3188 1 3187 3189 1 3187 3190 8 3190 3191 9 - 3192 3193 3 3192 3194 4 3194 3195 5 3194 3196 6 3196 3197 1 - 3196 3198 7 3196 3212 2 3198 3199 1 3198 3200 1 3198 3201 10 - 3201 3202 11 3201 3210 11 3202 3203 12 3202 3204 11 3204 3205 12 - 3204 3206 11 3206 3207 12 3206 3208 11 3208 3209 12 3208 3210 11 - 3210 3211 12 3212 3213 3 3212 3214 4 3214 3215 5 3214 3216 6 - 3216 3217 1 3216 3218 1 3216 3219 2 3219 3220 3 3219 3221 4 - 3221 3222 5 3221 3223 6 3223 3224 1 3223 3225 7 3223 3235 2 - 3225 3226 1 3225 3227 7 3225 3231 7 3227 3228 1 3227 3229 1 - 3227 3230 1 3231 3232 1 3231 3233 1 3231 3234 1 3235 3236 3 - 3235 3237 4 3237 3238 5 3237 3239 6 3239 3240 1 3239 3241 7 - 3239 3249 2 3241 3242 1 3241 3243 7 3241 3247 8 3243 3244 1 - 3243 3245 1 3243 3246 1 3247 3248 9 3249 3250 3 3249 3251 4 - 3251 3252 5 3251 3253 6 3253 3254 1 3253 3255 7 3253 3268 2 - 3255 3256 1 3255 3257 1 3255 3258 7 3258 3259 1 3258 3260 7 - 3258 3264 7 3260 3261 1 3260 3262 1 3260 3263 1 3264 3265 1 - 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7496 7498 48 7497 7498 49 7499 7500 48 7499 7501 48 7500 7501 49 - 7502 7503 48 7502 7504 48 7503 7504 49 7505 7506 48 7505 7507 48 - 7506 7507 49 7508 7509 48 7508 7510 48 7509 7510 49 7511 7512 48 - 7511 7513 48 7512 7513 49 7514 7515 48 7514 7516 48 7515 7516 49 - 7517 7518 48 7517 7519 48 7518 7519 49 7520 7521 48 7520 7522 48 - 7521 7522 49 7523 7524 48 7523 7525 48 7524 7525 49 7526 7527 48 - 7526 7528 48 7527 7528 49 7529 7530 48 7529 7531 48 7530 7531 49 - 7532 7533 48 7532 7534 48 7533 7534 49 7535 7536 48 7535 7537 48 - 7536 7537 49 7538 7539 48 7538 7540 48 7539 7540 49 7541 7542 48 - 7541 7543 48 7542 7543 49 7544 7545 48 7544 7546 48 7545 7546 49 - 7547 7548 48 7547 7549 48 7548 7549 49 7550 7551 48 7550 7552 48 - 7551 7552 49 7553 7554 48 7553 7555 48 7554 7555 49 7556 7557 48 - 7556 7558 48 7557 7558 49 7559 7560 48 7559 7561 48 7560 7561 49 - 7562 7563 48 7562 7564 48 7563 7564 49 7565 7566 48 7565 7567 48 - 7566 7567 49 7568 7569 48 7568 7570 48 7569 7570 49 7571 7572 48 - 7571 7573 48 7572 7573 49 7574 7575 48 7574 7576 48 7575 7576 49 - 7577 7578 48 7577 7579 48 7578 7579 49 7580 7581 48 7580 7582 48 - 7581 7582 49 7583 7584 48 7583 7585 48 7584 7585 49 7586 7587 48 - 7586 7588 48 7587 7588 49 7589 7590 48 7589 7591 48 7590 7591 49 - 7592 7593 48 7592 7594 48 7593 7594 49 7595 7596 48 7595 7597 48 - 7596 7597 49 7598 7599 48 7598 7600 48 7599 7600 49 7601 7602 48 - 7601 7603 48 7602 7603 49 - 49 = No. of bond codes. Parameters: - 1 680.000 1.0900 - 2 634.000 1.5220 - 3 1140.000 1.2290 - 4 980.000 1.3350 - 5 868.000 1.0100 - 6 674.000 1.4490 - 7 620.000 1.5260 - 8 640.000 1.4100 - 9 1106.000 0.9600 - 10 634.000 1.5100 - 11 938.000 1.4000 - 12 734.000 1.0800 - 13 634.000 1.5040 - 14 820.000 1.3940 - 15 1036.000 1.3710 - 16 976.000 1.3350 - 17 954.000 1.3430 - 18 854.000 1.3810 - 19 734.000 1.4710 - 20 674.000 1.4630 - 21 962.000 1.3400 - 22 938.000 1.4090 - 23 900.000 1.3640 - 24 1312.000 1.2500 - 25 844.000 1.3850 - 26 474.000 1.8100 - 27 548.000 1.3360 - 28 454.000 1.8100 - 29 634.000 1.4950 - 30 1092.000 1.3520 - 31 776.000 1.4590 - 32 856.000 1.3800 - 33 894.000 1.4190 - 34 938.000 1.4040 - 35 1024.000 1.3750 - 36 754.000 1.4008 - 37 534.900 1.4678 - 38 366.300 1.7493 - 39 772.600 1.0859 - 40 658.200 1.3896 - 41 1524.000 1.2248 - 42 653.600 1.3838 - 43 774.200 1.3389 - 44 962.100 1.0187 - 45 404.600 1.5291 - 46 715.700 1.0940 - 47 430.500 1.5337 - 48 1106.000 0.9572 - 49 1106.000 1.5136 - 11523 8673 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) - 1 2 3 1 1 2 4 1 1 2 5 2 - 3 2 4 1 3 2 5 2 4 2 5 2 - 2 5 6 3 2 5 7 4 6 5 7 5 - 5 7 8 6 5 7 9 7 8 7 9 8 - 7 9 10 2 7 9 11 9 7 9 19 10 - 10 9 11 2 10 9 19 2 11 9 19 11 - 9 11 12 2 9 11 13 12 9 11 17 2 - 9 19 20 3 9 19 21 4 12 11 13 2 - 12 11 17 2 13 11 17 2 11 13 14 2 - 11 13 15 2 11 13 16 2 11 17 18 13 - 14 13 15 1 14 13 16 1 15 13 16 1 - 20 19 21 5 19 21 22 6 19 21 23 7 - 22 21 23 8 21 23 24 2 21 23 25 9 - 21 23 35 10 24 23 25 2 24 23 35 2 - 25 23 35 11 23 25 26 2 23 25 27 12 - 23 25 31 12 23 35 36 3 23 35 37 4 - 26 25 27 2 26 25 31 2 27 25 31 12 - 25 27 28 2 25 27 29 2 25 27 30 2 - 25 31 32 2 25 31 33 2 25 31 34 2 - 28 27 29 1 28 27 30 1 29 27 30 1 - 32 31 33 1 32 31 34 1 33 31 34 1 - 36 35 37 5 35 37 38 6 35 37 39 7 - 38 37 39 8 37 39 40 2 37 39 41 9 - 37 39 55 10 40 39 41 2 40 39 55 2 - 41 39 55 11 39 41 42 2 39 41 43 2 - 39 41 44 14 39 55 56 3 39 55 57 4 - 42 41 43 1 42 41 44 2 43 41 44 2 - 41 44 45 15 41 44 53 15 45 44 53 16 - 44 45 46 6 44 45 47 16 44 53 51 16 - 44 53 54 6 46 45 47 6 45 47 48 6 - 45 47 49 16 48 47 49 6 47 49 50 6 - 47 49 51 16 50 49 51 6 49 51 52 6 - 49 51 53 16 52 51 53 6 51 53 54 6 - 56 55 57 5 55 57 58 6 55 57 59 7 - 58 57 59 8 57 59 60 2 57 59 61 9 - 57 59 72 10 60 59 61 2 60 59 72 2 - 61 59 72 11 59 61 62 2 59 61 63 2 - 59 61 64 17 59 72 73 3 59 72 74 4 - 62 61 63 1 62 61 64 2 63 61 64 2 - 61 64 65 15 61 64 70 15 65 64 70 15 - 64 65 66 18 64 70 68 15 64 70 71 6 - 65 66 67 6 65 66 68 15 67 66 68 6 - 66 68 69 6 66 68 70 15 69 68 70 6 - 68 70 71 6 73 72 74 5 72 74 75 6 - 72 74 76 7 75 74 76 8 74 76 77 2 - 74 76 78 9 74 76 94 10 77 76 78 2 - 77 76 94 2 78 76 94 11 76 78 79 2 - 76 78 80 2 76 78 81 12 76 94 95 3 - 76 94 96 4 79 78 80 1 79 78 81 2 - 80 78 81 2 78 81 82 2 78 81 83 2 - 78 81 84 12 82 81 83 1 82 81 84 2 - 83 81 84 2 81 84 85 2 81 84 86 2 - 81 84 87 12 85 84 86 1 85 84 87 2 - 86 84 87 2 84 87 88 2 84 87 89 2 - 84 87 90 19 88 87 89 1 88 87 90 2 - 89 87 90 2 87 90 91 2 87 90 92 2 - 87 90 93 2 91 90 92 1 91 90 93 1 - 92 90 93 1 95 94 96 5 94 96 97 6 - 94 96 98 7 97 96 98 8 96 98 99 2 - 96 98 100 9 96 98 118 10 99 98 100 2 - 99 98 118 2 100 98 118 11 98 100 101 2 - 98 100 102 2 98 100 103 12 98 118 119 3 - 98 118 120 4 101 100 102 1 101 100 103 2 - 102 100 103 2 100 103 104 2 100 103 105 2 - 100 103 106 12 104 103 105 1 104 103 106 2 - 105 103 106 2 103 106 107 2 103 106 108 2 - 103 106 109 19 107 106 108 1 107 106 109 2 - 108 106 109 2 106 109 110 20 106 109 111 21 - 110 109 111 6 109 111 112 15 109 111 115 15 - 112 111 115 15 111 112 113 6 111 112 114 6 - 111 115 116 6 111 115 117 6 113 112 114 22 - 116 115 117 22 119 118 120 5 118 120 121 6 - 118 120 122 7 121 120 122 8 120 122 123 2 - 120 122 124 9 120 122 139 10 123 122 124 2 - 123 122 139 2 124 122 139 11 122 124 125 2 - 122 124 126 2 122 124 127 14 122 139 140 3 - 122 139 141 4 125 124 126 1 125 124 127 2 - 126 124 127 2 124 127 128 15 124 127 137 15 - 128 127 137 16 127 128 129 6 127 128 130 16 - 127 137 135 16 127 137 138 6 129 128 130 6 - 128 130 131 6 128 130 132 16 131 130 132 6 - 130 132 133 15 130 132 135 16 133 132 135 15 - 132 133 134 23 132 135 136 6 132 135 137 16 - 136 135 137 6 135 137 138 6 140 139 141 5 - 139 141 142 6 139 141 143 7 142 141 143 8 - 141 143 144 2 141 143 145 9 141 143 158 10 - 144 143 145 2 144 143 158 2 145 143 158 11 - 143 145 146 2 143 145 147 2 143 145 148 12 - 143 158 159 3 143 158 160 4 146 145 147 1 - 146 145 148 2 147 145 148 2 145 148 149 2 - 145 148 150 12 145 148 154 12 149 148 150 2 - 149 148 154 2 150 148 154 12 148 150 151 2 - 148 150 152 2 148 150 153 2 148 154 155 2 - 148 154 156 2 148 154 157 2 151 150 152 1 - 151 150 153 1 152 150 153 1 155 154 156 1 - 155 154 157 1 156 154 157 1 159 158 160 5 - 158 160 161 6 158 160 162 7 161 160 162 8 - 160 162 163 2 160 162 164 9 160 162 180 10 - 163 162 164 2 163 162 180 2 164 162 180 11 - 162 164 165 2 162 164 166 2 162 164 167 12 - 162 180 181 3 162 180 182 4 165 164 166 1 - 165 164 167 2 166 164 167 2 164 167 168 2 - 164 167 169 2 164 167 170 12 168 167 169 1 - 168 167 170 2 169 167 170 2 167 170 171 2 - 167 170 172 2 167 170 173 12 171 170 172 1 - 171 170 173 2 172 170 173 2 170 173 174 2 - 170 173 175 2 170 173 176 19 174 173 175 1 - 174 173 176 2 175 173 176 2 173 176 177 2 - 173 176 178 2 173 176 179 2 177 176 178 1 - 177 176 179 1 178 176 179 1 181 180 182 5 - 180 182 183 6 180 182 184 7 183 182 184 8 - 182 184 185 2 182 184 186 9 182 184 202 10 - 185 184 186 2 185 184 202 2 186 184 202 11 - 184 186 187 2 184 186 188 2 184 186 189 12 - 184 202 203 3 184 202 204 4 187 186 188 1 - 187 186 189 2 188 186 189 2 186 189 190 2 - 186 189 191 2 186 189 192 12 190 189 191 1 - 190 189 192 2 191 189 192 2 189 192 193 2 - 189 192 194 2 189 192 195 12 193 192 194 1 - 193 192 195 2 194 192 195 2 192 195 196 2 - 192 195 197 2 192 195 198 19 196 195 197 1 - 196 195 198 2 197 195 198 2 195 198 199 2 - 195 198 200 2 195 198 201 2 199 198 200 1 - 199 198 201 1 200 198 201 1 203 202 204 5 - 202 204 205 6 202 204 206 7 205 204 206 8 - 204 206 207 2 204 206 208 9 204 206 221 10 - 207 206 208 2 207 206 221 2 208 206 221 11 - 206 208 209 2 206 208 210 12 206 208 214 12 - 206 221 222 3 206 221 223 4 209 208 210 2 - 209 208 214 2 210 208 214 12 208 210 211 2 - 208 210 212 2 208 210 213 2 208 214 215 2 - 208 214 216 2 208 214 217 12 211 210 212 1 - 211 210 213 1 212 210 213 1 215 214 216 1 - 215 214 217 2 216 214 217 2 214 217 218 2 - 214 217 219 2 214 217 220 2 218 217 219 1 - 218 217 220 1 219 217 220 1 222 221 223 5 - 221 223 224 6 221 223 225 7 224 223 225 8 - 223 225 226 2 223 225 227 9 223 225 245 10 - 226 225 227 2 226 225 245 2 227 225 245 11 - 225 227 228 2 225 227 229 2 225 227 230 12 - 225 245 246 3 225 245 247 4 228 227 229 1 - 228 227 230 2 229 227 230 2 227 230 231 2 - 227 230 232 2 227 230 233 12 231 230 232 1 - 231 230 233 2 232 230 233 2 230 233 234 2 - 230 233 235 2 230 233 236 19 234 233 235 1 - 234 233 236 2 235 233 236 2 233 236 237 20 - 233 236 238 21 237 236 238 6 236 238 239 15 - 236 238 242 15 239 238 242 15 238 239 240 6 - 238 239 241 6 238 242 243 6 238 242 244 6 - 240 239 241 22 243 242 244 22 246 245 247 5 - 245 247 248 6 245 247 249 7 248 247 249 8 - 247 249 250 2 247 249 251 9 247 249 258 10 - 250 249 251 2 250 249 258 2 251 249 258 11 - 249 251 252 2 249 251 253 2 249 251 254 11 - 249 258 259 3 249 258 260 4 252 251 253 1 - 252 251 254 2 253 251 254 2 251 254 255 3 - 251 254 256 24 255 254 256 25 254 256 257 23 - 259 258 260 5 258 260 261 6 258 260 262 7 - 261 260 262 8 260 262 263 2 260 262 264 9 - 260 262 277 10 263 262 264 2 263 262 277 2 - 264 262 277 11 262 264 265 2 262 264 266 2 - 262 264 267 12 262 277 278 3 262 277 279 4 - 265 264 266 1 265 264 267 2 266 264 267 2 - 264 267 268 2 264 267 269 12 264 267 273 12 - 268 267 269 2 268 267 273 2 269 267 273 12 - 267 269 270 2 267 269 271 2 267 269 272 2 - 267 273 274 2 267 273 275 2 267 273 276 2 - 270 269 271 1 270 269 272 1 271 269 272 1 - 274 273 275 1 274 273 276 1 275 273 276 1 - 278 277 279 5 277 279 280 6 277 279 281 7 - 280 279 281 8 279 281 282 2 279 281 283 2 - 279 281 284 10 282 281 283 1 282 281 284 2 - 283 281 284 2 281 284 285 3 281 284 286 4 - 285 284 286 5 284 286 287 6 284 286 288 7 - 287 286 288 8 286 288 289 2 286 288 290 9 - 286 288 299 10 289 288 290 2 289 288 299 2 - 290 288 299 11 288 290 291 2 288 290 292 2 - 288 290 293 12 288 299 300 3 288 299 301 4 - 291 290 292 1 291 290 293 2 292 290 293 2 - 290 293 294 2 290 293 295 2 290 293 296 11 - 294 293 295 1 294 293 296 2 295 293 296 2 - 293 296 297 18 293 296 298 18 297 296 298 26 - 300 299 301 5 299 301 302 6 299 301 303 7 - 302 301 303 8 301 303 304 2 301 303 305 2 - 301 303 306 10 304 303 305 1 304 303 306 2 - 305 303 306 2 303 306 307 3 303 306 308 4 - 307 306 308 5 306 308 309 6 306 308 310 7 - 309 308 310 8 308 310 311 2 308 310 312 9 - 308 310 324 10 311 310 312 2 311 310 324 2 - 312 310 324 11 310 312 313 2 310 312 314 2 - 310 312 315 17 310 324 325 3 310 324 326 4 - 313 312 314 1 313 312 315 2 314 312 315 2 - 312 315 316 15 312 315 322 15 316 315 322 15 - 315 316 317 6 315 316 318 15 315 322 320 15 - 315 322 323 6 317 316 318 6 316 318 319 6 - 316 318 320 15 319 318 320 6 318 320 321 6 - 318 320 322 15 321 320 322 6 320 322 323 6 - 325 324 326 5 324 326 327 6 324 326 328 7 - 327 326 328 8 326 328 329 2 326 328 330 9 - 326 328 344 10 329 328 330 2 329 328 344 2 - 330 328 344 11 328 330 331 2 328 330 332 2 - 328 330 333 14 328 344 345 3 328 344 346 4 - 331 330 332 1 331 330 333 2 332 330 333 2 - 330 333 334 15 330 333 342 15 334 333 342 16 - 333 334 335 6 333 334 336 16 333 342 340 16 - 333 342 343 6 335 334 336 6 334 336 337 6 - 334 336 338 16 337 336 338 6 336 338 339 6 - 336 338 340 16 339 338 340 6 338 340 341 6 - 338 340 342 16 341 340 342 6 340 342 343 6 - 345 344 346 5 344 346 347 6 344 346 348 7 - 347 346 348 8 346 348 349 2 346 348 350 2 - 346 348 351 10 349 348 350 1 349 348 351 2 - 350 348 351 2 348 351 352 3 348 351 353 4 - 352 351 353 5 351 353 354 6 351 353 355 7 - 354 353 355 8 353 355 356 2 353 355 357 9 - 353 355 373 10 356 355 357 2 356 355 373 2 - 357 355 373 11 355 357 358 2 355 357 359 2 - 355 357 360 12 355 373 374 3 355 373 375 4 - 358 357 359 1 358 357 360 2 359 357 360 2 - 357 360 361 2 357 360 362 2 357 360 363 12 - 361 360 362 1 361 360 363 2 362 360 363 2 - 360 363 364 2 360 363 365 2 360 363 366 12 - 364 363 365 1 364 363 366 2 365 363 366 2 - 363 366 367 2 363 366 368 2 363 366 369 19 - 367 366 368 1 367 366 369 2 368 366 369 2 - 366 369 370 2 366 369 371 2 366 369 372 2 - 370 369 371 1 370 369 372 1 371 369 372 1 - 374 373 375 5 373 375 376 6 373 375 377 7 - 376 375 377 8 375 377 378 2 375 377 379 9 - 375 377 389 10 378 377 379 2 378 377 389 2 - 379 377 389 11 377 379 380 2 377 379 381 12 - 377 379 385 12 377 389 390 3 377 389 391 4 - 380 379 381 2 380 379 385 2 381 379 385 12 - 379 381 382 2 379 381 383 2 379 381 384 2 - 379 385 386 2 379 385 387 2 379 385 388 2 - 382 381 383 1 382 381 384 1 383 381 384 1 - 386 385 387 1 386 385 388 1 387 385 388 1 - 390 389 391 5 389 391 392 6 389 391 393 7 - 392 391 393 8 391 393 394 2 391 393 395 9 - 391 393 400 10 394 393 395 2 394 393 400 2 - 395 393 400 11 393 395 396 2 393 395 397 2 - 393 395 398 2 393 400 401 3 393 400 402 4 - 396 395 397 1 396 395 398 2 397 395 398 2 - 395 398 399 13 401 400 402 5 400 402 403 6 - 400 402 404 7 403 402 404 8 402 404 405 2 - 402 404 406 9 402 404 419 10 405 404 406 2 - 405 404 419 2 406 404 419 11 404 406 407 2 - 404 406 408 2 404 406 409 12 404 419 420 3 - 404 419 421 4 407 406 408 1 407 406 409 2 - 408 406 409 2 406 409 410 2 406 409 411 12 - 406 409 415 12 410 409 411 2 410 409 415 2 - 411 409 415 12 409 411 412 2 409 411 413 2 - 409 411 414 2 409 415 416 2 409 415 417 2 - 409 415 418 2 412 411 413 1 412 411 414 1 - 413 411 414 1 416 415 417 1 416 415 418 1 - 417 415 418 1 420 419 421 5 419 421 422 6 - 419 421 423 7 422 421 423 8 421 423 424 2 - 421 423 425 9 421 423 440 10 424 423 425 2 - 424 423 440 2 425 423 440 11 423 425 426 2 - 423 425 427 2 423 425 428 14 423 440 441 3 - 423 440 442 4 426 425 427 1 426 425 428 2 - 427 425 428 2 425 428 429 15 425 428 438 15 - 429 428 438 16 428 429 430 6 428 429 431 16 - 428 438 436 16 428 438 439 6 430 429 431 6 - 429 431 432 6 429 431 433 16 432 431 433 6 - 431 433 434 15 431 433 436 16 434 433 436 15 - 433 434 435 23 433 436 437 6 433 436 438 16 - 437 436 438 6 436 438 439 6 441 440 442 5 - 440 442 443 6 440 442 444 7 443 442 444 8 - 442 444 445 2 442 444 446 9 442 444 451 10 - 445 444 446 2 445 444 451 2 446 444 451 11 - 444 446 447 2 444 446 448 2 444 446 449 27 - 444 451 452 3 444 451 453 4 447 446 448 1 - 447 446 449 2 448 446 449 2 446 449 450 28 - 452 451 453 5 451 453 454 6 451 453 455 7 - 454 453 455 8 453 455 456 2 453 455 457 9 - 453 455 472 10 456 455 457 2 456 455 472 2 - 457 455 472 11 455 457 458 2 455 457 459 2 - 455 457 460 14 455 472 473 3 455 472 474 4 - 458 457 459 1 458 457 460 2 459 457 460 2 - 457 460 461 15 457 460 470 15 461 460 470 16 - 460 461 462 6 460 461 463 16 460 470 468 16 - 460 470 471 6 462 461 463 6 461 463 464 6 - 461 463 465 16 464 463 465 6 463 465 466 15 - 463 465 468 16 466 465 468 15 465 466 467 23 - 465 468 469 6 465 468 470 16 469 468 470 6 - 468 470 471 6 473 472 474 5 472 474 475 6 - 472 474 476 7 475 474 476 8 474 476 477 2 - 474 476 478 9 474 476 485 10 477 476 478 2 - 477 476 485 2 478 476 485 11 476 478 479 2 - 476 478 480 2 476 478 481 11 476 485 486 3 - 476 485 487 4 479 478 480 1 479 478 481 2 - 480 478 481 2 478 481 482 3 478 481 483 24 - 482 481 483 25 481 483 484 23 486 485 487 5 - 485 487 488 7 485 487 497 7 488 487 497 29 - 487 488 489 2 487 488 490 2 487 488 491 9 - 487 497 494 9 487 497 498 2 487 497 499 10 - 489 488 490 1 489 488 491 2 490 488 491 2 - 488 491 492 2 488 491 493 2 488 491 494 12 - 492 491 493 1 492 491 494 2 493 491 494 2 - 491 494 495 2 491 494 496 2 491 494 497 12 - 495 494 496 1 495 494 497 2 496 494 497 2 - 494 497 498 2 494 497 499 11 498 497 499 2 - 497 499 500 3 497 499 501 4 500 499 501 5 - 499 501 502 6 499 501 503 7 502 501 503 8 - 501 503 504 2 501 503 505 9 501 503 513 10 - 504 503 505 2 504 503 513 2 505 503 513 11 - 503 505 506 2 503 505 507 12 503 505 511 2 - 503 513 514 3 503 513 515 4 506 505 507 2 - 506 505 511 2 507 505 511 2 505 507 508 2 - 505 507 509 2 505 507 510 2 505 511 512 13 - 508 507 509 1 508 507 510 1 509 507 510 1 - 514 513 515 5 513 515 516 6 513 515 517 7 - 516 515 517 8 515 517 518 2 515 517 519 9 - 515 517 527 10 518 517 519 2 518 517 527 2 - 519 517 527 11 517 519 520 2 517 519 521 2 - 517 519 522 11 517 527 528 3 517 527 529 4 - 520 519 521 1 520 519 522 2 521 519 522 2 - 519 522 523 3 519 522 524 4 523 522 524 5 - 522 524 525 6 522 524 526 6 525 524 526 22 - 528 527 529 5 527 529 530 6 527 529 531 7 - 530 529 531 8 529 531 532 2 529 531 533 9 - 529 531 540 10 532 531 533 2 532 531 540 2 - 533 531 540 11 531 533 534 2 531 533 535 2 - 531 533 536 11 531 540 541 3 531 540 542 4 - 534 533 535 1 534 533 536 2 535 533 536 2 - 533 536 537 3 533 536 538 24 537 536 538 25 - 536 538 539 23 541 540 542 5 540 542 543 6 - 540 542 544 7 543 542 544 8 542 544 545 2 - 542 544 546 2 542 544 547 10 545 544 546 1 - 545 544 547 2 546 544 547 2 544 547 548 3 - 544 547 549 4 548 547 549 5 547 549 550 6 - 547 549 551 7 550 549 551 8 549 551 552 2 - 549 551 553 9 549 551 561 10 552 551 553 2 - 552 551 561 2 553 551 561 11 551 553 554 2 - 551 553 555 12 551 553 559 2 551 561 562 3 - 551 561 563 4 554 553 555 2 554 553 559 2 - 555 553 559 2 553 555 556 2 553 555 557 2 - 553 555 558 2 553 559 560 13 556 555 557 1 - 556 555 558 1 557 555 558 1 562 561 563 5 - 561 563 564 6 561 563 565 7 564 563 565 8 - 563 565 566 2 563 565 567 2 563 565 568 10 - 566 565 567 1 566 565 568 2 567 565 568 2 - 565 568 569 3 565 568 570 4 569 568 570 5 - 568 570 571 6 568 570 572 7 571 570 572 8 - 570 572 573 2 570 572 574 9 570 572 583 10 - 573 572 574 2 573 572 583 2 574 572 583 11 - 572 574 575 2 572 574 576 2 572 574 577 12 - 572 583 584 3 572 583 585 4 575 574 576 1 - 575 574 577 2 576 574 577 2 574 577 578 2 - 574 577 579 2 574 577 580 11 578 577 579 1 - 578 577 580 2 579 577 580 2 577 580 581 18 - 577 580 582 18 581 580 582 26 584 583 585 5 - 583 585 586 6 583 585 587 7 586 585 587 8 - 585 587 588 2 585 587 589 9 585 587 600 10 - 588 587 589 2 588 587 600 2 589 587 600 11 - 587 589 590 2 587 589 591 2 587 589 592 12 - 587 600 601 3 587 600 602 4 590 589 591 1 - 590 589 592 2 591 589 592 2 589 592 593 2 - 589 592 594 2 589 592 595 30 593 592 594 1 - 593 592 595 2 594 592 595 2 592 595 596 31 - 595 596 597 2 595 596 598 2 595 596 599 2 - 597 596 598 1 597 596 599 1 598 596 599 1 - 601 600 602 5 600 602 603 6 600 602 604 7 - 603 602 604 8 602 604 605 2 602 604 606 9 - 602 604 616 10 605 604 606 2 605 604 616 2 - 606 604 616 11 604 606 607 2 604 606 608 12 - 604 606 612 12 604 616 617 3 604 616 618 4 - 607 606 608 2 607 606 612 2 608 606 612 12 - 606 608 609 2 606 608 610 2 606 608 611 2 - 606 612 613 2 606 612 614 2 606 612 615 2 - 609 608 610 1 609 608 611 1 610 608 611 1 - 613 612 614 1 613 612 615 1 614 612 615 1 - 617 616 618 5 616 618 619 6 616 618 620 7 - 619 618 620 8 618 620 621 2 618 620 622 9 - 618 620 626 10 621 620 622 2 621 620 626 2 - 622 620 626 11 620 622 623 2 620 622 624 2 - 620 622 625 2 620 626 627 3 620 626 628 4 - 623 622 624 1 623 622 625 1 624 622 625 1 - 627 626 628 5 626 628 629 6 626 628 630 7 - 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2001 2003 2018 10 2004 2003 2005 2 2004 2003 2018 2 - 2005 2003 2018 11 2003 2005 2006 2 2003 2005 2007 2 - 2003 2005 2008 12 2003 2018 2019 3 2003 2018 2020 4 - 2006 2005 2007 1 2006 2005 2008 2 2007 2005 2008 2 - 2005 2008 2009 2 2005 2008 2010 12 2005 2008 2014 12 - 2009 2008 2010 2 2009 2008 2014 2 2010 2008 2014 12 - 2008 2010 2011 2 2008 2010 2012 2 2008 2010 2013 2 - 2008 2014 2015 2 2008 2014 2016 2 2008 2014 2017 2 - 2011 2010 2012 1 2011 2010 2013 1 2012 2010 2013 1 - 2015 2014 2016 1 2015 2014 2017 1 2016 2014 2017 1 - 2019 2018 2020 5 2018 2020 2021 6 2018 2020 2022 7 - 2021 2020 2022 8 2020 2022 2023 2 2020 2022 2024 9 - 2020 2022 2035 10 2023 2022 2024 2 2023 2022 2035 2 - 2024 2022 2035 11 2022 2024 2025 2 2022 2024 2026 2 - 2022 2024 2027 17 2022 2035 2036 3 2022 2035 2037 4 - 2025 2024 2026 1 2025 2024 2027 2 2026 2024 2027 2 - 2024 2027 2028 15 2024 2027 2033 15 2028 2027 2033 15 - 2027 2028 2029 18 2027 2033 2031 15 2027 2033 2034 6 - 2028 2029 2030 6 2028 2029 2031 15 2030 2029 2031 6 - 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3223 3225 3227 12 3223 3225 3231 12 3223 3235 3236 3 - 3223 3235 3237 4 3226 3225 3227 2 3226 3225 3231 2 - 3227 3225 3231 12 3225 3227 3228 2 3225 3227 3229 2 - 3225 3227 3230 2 3225 3231 3232 2 3225 3231 3233 2 - 3225 3231 3234 2 3228 3227 3229 1 3228 3227 3230 1 - 3229 3227 3230 1 3232 3231 3233 1 3232 3231 3234 1 - 3233 3231 3234 1 3236 3235 3237 5 3235 3237 3238 6 - 3235 3237 3239 7 3238 3237 3239 8 3237 3239 3240 2 - 3237 3239 3241 9 3237 3239 3249 10 3240 3239 3241 2 - 3240 3239 3249 2 3241 3239 3249 11 3239 3241 3242 2 - 3239 3241 3243 12 3239 3241 3247 2 3239 3249 3250 3 - 3239 3249 3251 4 3242 3241 3243 2 3242 3241 3247 2 - 3243 3241 3247 2 3241 3243 3244 2 3241 3243 3245 2 - 3241 3243 3246 2 3241 3247 3248 13 3244 3243 3245 1 - 3244 3243 3246 1 3245 3243 3246 1 3250 3249 3251 5 - 3249 3251 3252 6 3249 3251 3253 7 3252 3251 3253 8 - 3251 3253 3254 2 3251 3253 3255 9 3251 3253 3268 10 - 3254 3253 3255 2 3254 3253 3268 2 3255 3253 3268 11 - 3253 3255 3256 2 3253 3255 3257 2 3253 3255 3258 12 - 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3282 3285 3287 16 3286 3285 3287 6 3285 3287 3288 6 - 3290 3289 3291 5 3289 3291 3292 6 3289 3291 3293 7 - 3292 3291 3293 8 3291 3293 3294 2 3291 3293 3295 9 - 3291 3293 3304 10 3294 3293 3295 2 3294 3293 3304 2 - 3295 3293 3304 11 3293 3295 3296 2 3293 3295 3297 2 - 3293 3295 3298 12 3293 3304 3305 3 3293 3304 3306 4 - 3296 3295 3297 1 3296 3295 3298 2 3297 3295 3298 2 - 3295 3298 3299 2 3295 3298 3300 2 3295 3298 3301 11 - 3299 3298 3300 1 3299 3298 3301 2 3300 3298 3301 2 - 3298 3301 3302 18 3298 3301 3303 18 3302 3301 3303 26 - 3305 3304 3306 5 3304 3306 3307 6 3304 3306 3308 7 - 3307 3306 3308 8 3306 3308 3309 2 3306 3308 3310 9 - 3306 3308 3323 10 3309 3308 3310 2 3309 3308 3323 2 - 3310 3308 3323 11 3308 3310 3311 2 3308 3310 3312 2 - 3308 3310 3313 12 3308 3323 3324 3 3308 3323 3325 4 - 3311 3310 3312 1 3311 3310 3313 2 3312 3310 3313 2 - 3310 3313 3314 2 3310 3313 3315 12 3310 3313 3319 12 - 3314 3313 3315 2 3314 3313 3319 2 3315 3313 3319 12 - 3313 3315 3316 2 3313 3315 3317 2 3313 3315 3318 2 - 3313 3319 3320 2 3313 3319 3321 2 3313 3319 3322 2 - 3316 3315 3317 1 3316 3315 3318 1 3317 3315 3318 1 - 3320 3319 3321 1 3320 3319 3322 1 3321 3319 3322 1 - 3324 3323 3325 5 3323 3325 3326 6 3323 3325 3327 7 - 3326 3325 3327 8 3325 3327 3328 2 3325 3327 3329 9 - 3325 3327 3342 10 3328 3327 3329 2 3328 3327 3342 2 - 3329 3327 3342 11 3327 3329 3330 2 3327 3329 3331 2 - 3327 3329 3332 12 3327 3342 3343 3 3327 3342 3344 4 - 3330 3329 3331 1 3330 3329 3332 2 3331 3329 3332 2 - 3329 3332 3333 2 3329 3332 3334 12 3329 3332 3338 12 - 3333 3332 3334 2 3333 3332 3338 2 3334 3332 3338 12 - 3332 3334 3335 2 3332 3334 3336 2 3332 3334 3337 2 - 3332 3338 3339 2 3332 3338 3340 2 3332 3338 3341 2 - 3335 3334 3336 1 3335 3334 3337 1 3336 3334 3337 1 - 3339 3338 3340 1 3339 3338 3341 1 3340 3338 3341 1 - 3343 3342 3344 5 3342 3344 3345 6 3342 3344 3346 7 - 3345 3344 3346 8 3344 3346 3347 2 3344 3346 3348 9 - 3344 3346 3356 10 3347 3346 3348 2 3347 3346 3356 2 - 3348 3346 3356 11 3346 3348 3349 2 3346 3348 3350 12 - 3346 3348 3354 2 3346 3356 3357 3 3346 3356 3358 4 - 3349 3348 3350 2 3349 3348 3354 2 3350 3348 3354 2 - 3348 3350 3351 2 3348 3350 3352 2 3348 3350 3353 2 - 3348 3354 3355 13 3351 3350 3352 1 3351 3350 3353 1 - 3352 3350 3353 1 3357 3356 3358 5 3356 3358 3359 6 - 3356 3358 3360 7 3359 3358 3360 8 3358 3360 3361 2 - 3358 3360 3362 9 3358 3360 3373 10 3361 3360 3362 2 - 3361 3360 3373 2 3362 3360 3373 11 3360 3362 3363 2 - 3360 3362 3364 2 3360 3362 3365 17 3360 3373 3374 3 - 3360 3373 3375 4 3363 3362 3364 1 3363 3362 3365 2 - 3364 3362 3365 2 3362 3365 3366 15 3362 3365 3371 15 - 3366 3365 3371 15 3365 3366 3367 18 3365 3371 3369 15 - 3365 3371 3372 6 3366 3367 3368 6 3366 3367 3369 15 - 3368 3367 3369 6 3367 3369 3370 6 3367 3369 3371 15 - 3370 3369 3371 6 3369 3371 3372 6 3374 3373 3375 5 - 3373 3375 3376 6 3373 3375 3377 7 3376 3375 3377 8 - 3375 3377 3378 2 3375 3377 3379 9 3375 3377 3384 10 - 3378 3377 3379 2 3378 3377 3384 2 3379 3377 3384 11 - 3377 3379 3380 2 3377 3379 3381 2 3377 3379 3382 27 - 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3970 3969 3971 1 3970 3969 3972 2 3971 3969 3972 2 - 3969 3972 3973 2 3969 3972 3974 11 3973 3972 3974 2 - 3972 3974 3975 3 3972 3974 3976 4 3975 3974 3976 5 - 3974 3976 3977 6 3974 3976 3978 7 3977 3976 3978 8 - 3976 3978 3979 2 3976 3978 3980 9 3976 3978 3998 10 - 3979 3978 3980 2 3979 3978 3998 2 3980 3978 3998 11 - 3978 3980 3981 2 3978 3980 3982 2 3978 3980 3983 12 - 3978 3998 3999 3 3978 3998 4000 4 3981 3980 3982 1 - 3981 3980 3983 2 3982 3980 3983 2 3980 3983 3984 2 - 3980 3983 3985 2 3980 3983 3986 12 3984 3983 3985 1 - 3984 3983 3986 2 3985 3983 3986 2 3983 3986 3987 2 - 3983 3986 3988 2 3983 3986 3989 19 3987 3986 3988 1 - 3987 3986 3989 2 3988 3986 3989 2 3986 3989 3990 20 - 3986 3989 3991 21 3990 3989 3991 6 3989 3991 3992 15 - 3989 3991 3995 15 3992 3991 3995 15 3991 3992 3993 6 - 3991 3992 3994 6 3991 3995 3996 6 3991 3995 3997 6 - 3993 3992 3994 22 3996 3995 3997 22 3999 3998 4000 5 - 3998 4000 4001 7 3998 4000 4010 7 4001 4000 4010 29 - 4000 4001 4002 2 4000 4001 4003 2 4000 4001 4004 9 - 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4029 4031 4034 12 4029 4047 4048 3 4029 4047 4049 4 - 4032 4031 4033 1 4032 4031 4034 2 4033 4031 4034 2 - 4031 4034 4035 2 4031 4034 4036 2 4031 4034 4037 12 - 4035 4034 4036 1 4035 4034 4037 2 4036 4034 4037 2 - 4034 4037 4038 2 4034 4037 4039 2 4034 4037 4040 12 - 4038 4037 4039 1 4038 4037 4040 2 4039 4037 4040 2 - 4037 4040 4041 2 4037 4040 4042 2 4037 4040 4043 19 - 4041 4040 4042 1 4041 4040 4043 2 4042 4040 4043 2 - 4040 4043 4044 2 4040 4043 4045 2 4040 4043 4046 2 - 4044 4043 4045 1 4044 4043 4046 1 4045 4043 4046 1 - 4048 4047 4049 5 4047 4049 4050 6 4047 4049 4051 7 - 4050 4049 4051 8 4049 4051 4052 2 4049 4051 4053 9 - 4049 4051 4058 10 4052 4051 4053 2 4052 4051 4058 2 - 4053 4051 4058 11 4051 4053 4054 2 4051 4053 4055 2 - 4051 4053 4056 27 4051 4058 4059 3 4051 4058 4060 4 - 4054 4053 4055 1 4054 4053 4056 2 4055 4053 4056 2 - 4053 4056 4057 28 4059 4058 4060 5 4058 4060 4061 7 - 4058 4060 4070 7 4061 4060 4070 29 4060 4061 4062 2 - 4060 4061 4063 2 4060 4061 4064 9 4060 4070 4067 9 - 4060 4070 4071 2 4060 4070 4072 10 4062 4061 4063 1 - 4062 4061 4064 2 4063 4061 4064 2 4061 4064 4065 2 - 4061 4064 4066 2 4061 4064 4067 12 4065 4064 4066 1 - 4065 4064 4067 2 4066 4064 4067 2 4064 4067 4068 2 - 4064 4067 4069 2 4064 4067 4070 12 4068 4067 4069 1 - 4068 4067 4070 2 4069 4067 4070 2 4067 4070 4071 2 - 4067 4070 4072 11 4071 4070 4072 2 4070 4072 4073 3 - 4070 4072 4074 4 4073 4072 4074 5 4072 4074 4075 6 - 4072 4074 4076 7 4075 4074 4076 8 4074 4076 4077 2 - 4074 4076 4078 9 4074 4076 4083 10 4077 4076 4078 2 - 4077 4076 4083 2 4078 4076 4083 11 4076 4078 4079 2 - 4076 4078 4080 2 4076 4078 4081 27 4076 4083 4084 3 - 4076 4083 4085 4 4079 4078 4080 1 4079 4078 4081 2 - 4080 4078 4081 2 4078 4081 4082 28 4084 4083 4085 5 - 4083 4085 4086 6 4083 4085 4087 7 4086 4085 4087 8 - 4085 4087 4088 2 4085 4087 4089 9 4085 4087 4098 10 - 4088 4087 4089 2 4088 4087 4098 2 4089 4087 4098 11 - 4087 4089 4090 2 4087 4089 4091 2 4087 4089 4092 12 - 4087 4098 4099 3 4087 4098 4100 4 4090 4089 4091 1 - 4090 4089 4092 2 4091 4089 4092 2 4089 4092 4093 2 - 4089 4092 4094 2 4089 4092 4095 11 4093 4092 4094 1 - 4093 4092 4095 2 4094 4092 4095 2 4092 4095 4096 18 - 4092 4095 4097 18 4096 4095 4097 26 4099 4098 4100 5 - 4098 4100 4101 6 4098 4100 4102 7 4101 4100 4102 8 - 4100 4102 4103 2 4100 4102 4104 9 4100 4102 4114 10 - 4103 4102 4104 2 4103 4102 4114 2 4104 4102 4114 11 - 4102 4104 4105 2 4102 4104 4106 12 4102 4104 4110 12 - 4102 4114 4115 3 4102 4114 4116 4 4105 4104 4106 2 - 4105 4104 4110 2 4106 4104 4110 12 4104 4106 4107 2 - 4104 4106 4108 2 4104 4106 4109 2 4104 4110 4111 2 - 4104 4110 4112 2 4104 4110 4113 2 4107 4106 4108 1 - 4107 4106 4109 1 4108 4106 4109 1 4111 4110 4112 1 - 4111 4110 4113 1 4112 4110 4113 1 4115 4114 4116 5 - 4114 4116 4117 6 4114 4116 4118 7 4117 4116 4118 8 - 4116 4118 4119 2 4116 4118 4120 9 4116 4118 4135 10 - 4119 4118 4120 2 4119 4118 4135 2 4120 4118 4135 11 - 4118 4120 4121 2 4118 4120 4122 2 4118 4120 4123 14 - 4118 4135 4136 3 4118 4135 4137 4 4121 4120 4122 1 - 4121 4120 4123 2 4122 4120 4123 2 4120 4123 4124 15 - 4120 4123 4133 15 4124 4123 4133 16 4123 4124 4125 6 - 4123 4124 4126 16 4123 4133 4131 16 4123 4133 4134 6 - 4125 4124 4126 6 4124 4126 4127 6 4124 4126 4128 16 - 4127 4126 4128 6 4126 4128 4129 15 4126 4128 4131 16 - 4129 4128 4131 15 4128 4129 4130 23 4128 4131 4132 6 - 4128 4131 4133 16 4132 4131 4133 6 4131 4133 4134 6 - 4136 4135 4137 5 4135 4137 4138 6 4135 4137 4139 7 - 4138 4137 4139 8 4137 4139 4140 2 4137 4139 4141 9 - 4137 4139 4152 10 4140 4139 4141 2 4140 4139 4152 2 - 4141 4139 4152 11 4139 4141 4142 2 4139 4141 4143 2 - 4139 4141 4144 17 4139 4152 4153 3 4139 4152 4154 4 - 4142 4141 4143 1 4142 4141 4144 2 4143 4141 4144 2 - 4141 4144 4145 15 4141 4144 4150 15 4145 4144 4150 15 - 4144 4145 4146 18 4144 4150 4148 15 4144 4150 4151 6 - 4145 4146 4147 6 4145 4146 4148 15 4147 4146 4148 6 - 4146 4148 4149 6 4146 4148 4150 15 4149 4148 4150 6 - 4148 4150 4151 6 4153 4152 4154 5 4152 4154 4155 6 - 4152 4154 4156 7 4155 4154 4156 8 4154 4156 4157 2 - 4154 4156 4158 9 4154 4156 4171 10 4157 4156 4158 2 - 4157 4156 4171 2 4158 4156 4171 11 4156 4158 4159 2 - 4156 4158 4160 2 4156 4158 4161 12 4156 4171 4172 3 - 4156 4171 4173 4 4159 4158 4160 1 4159 4158 4161 2 - 4160 4158 4161 2 4158 4161 4162 2 4158 4161 4163 12 - 4158 4161 4167 12 4162 4161 4163 2 4162 4161 4167 2 - 4163 4161 4167 12 4161 4163 4164 2 4161 4163 4165 2 - 4161 4163 4166 2 4161 4167 4168 2 4161 4167 4169 2 - 4161 4167 4170 2 4164 4163 4165 1 4164 4163 4166 1 - 4165 4163 4166 1 4168 4167 4169 1 4168 4167 4170 1 - 4169 4167 4170 1 4172 4171 4173 5 4171 4173 4174 6 - 4171 4173 4175 7 4174 4173 4175 8 4173 4175 4176 2 - 4173 4175 4177 9 4173 4175 4188 10 4176 4175 4177 2 - 4176 4175 4188 2 4177 4175 4188 11 4175 4177 4178 2 - 4175 4177 4179 2 4175 4177 4180 12 4175 4188 4189 3 - 4175 4188 4190 4 4178 4177 4179 1 4178 4177 4180 2 - 4179 4177 4180 2 4177 4180 4181 2 4177 4180 4182 2 - 4177 4180 4183 30 4181 4180 4182 1 4181 4180 4183 2 - 4182 4180 4183 2 4180 4183 4184 31 4183 4184 4185 2 - 4183 4184 4186 2 4183 4184 4187 2 4185 4184 4186 1 - 4185 4184 4187 1 4186 4184 4187 1 4189 4188 4190 5 - 4188 4190 4191 6 4188 4190 4192 7 4191 4190 4192 8 - 4190 4192 4193 2 4190 4192 4194 9 4190 4192 4210 10 - 4193 4192 4194 2 4193 4192 4210 2 4194 4192 4210 11 - 4192 4194 4195 2 4192 4194 4196 2 4192 4194 4197 12 - 4192 4210 4211 3 4192 4210 4212 4 4195 4194 4196 1 - 4195 4194 4197 2 4196 4194 4197 2 4194 4197 4198 2 - 4194 4197 4199 2 4194 4197 4200 12 4198 4197 4199 1 - 4198 4197 4200 2 4199 4197 4200 2 4197 4200 4201 2 - 4197 4200 4202 2 4197 4200 4203 12 4201 4200 4202 1 - 4201 4200 4203 2 4202 4200 4203 2 4200 4203 4204 2 - 4200 4203 4205 2 4200 4203 4206 19 4204 4203 4205 1 - 4204 4203 4206 2 4205 4203 4206 2 4203 4206 4207 2 - 4203 4206 4208 2 4203 4206 4209 2 4207 4206 4208 1 - 4207 4206 4209 1 4208 4206 4209 1 4211 4210 4212 5 - 4210 4212 4213 6 4210 4212 4214 7 4213 4212 4214 8 - 4212 4214 4215 2 4212 4214 4216 9 4212 4214 4224 10 - 4215 4214 4216 2 4215 4214 4224 2 4216 4214 4224 11 - 4214 4216 4217 2 4214 4216 4218 2 4214 4216 4219 11 - 4214 4224 4225 3 4214 4224 4226 4 4217 4216 4218 1 - 4217 4216 4219 2 4218 4216 4219 2 4216 4219 4220 3 - 4216 4219 4221 4 4220 4219 4221 5 4219 4221 4222 6 - 4219 4221 4223 6 4222 4221 4223 22 4225 4224 4226 5 - 4224 4226 4227 6 4224 4226 4228 7 4227 4226 4228 8 - 4226 4228 4229 2 4226 4228 4230 9 4226 4228 4235 10 - 4229 4228 4230 2 4229 4228 4235 2 4230 4228 4235 11 - 4228 4230 4231 2 4228 4230 4232 2 4228 4230 4233 27 - 4228 4235 4236 3 4228 4235 4237 4 4231 4230 4232 1 - 4231 4230 4233 2 4232 4230 4233 2 4230 4233 4234 28 - 4236 4235 4237 5 4235 4237 4238 6 4235 4237 4239 7 - 4238 4237 4239 8 4237 4239 4240 2 4237 4239 4241 9 - 4237 4239 4259 10 4240 4239 4241 2 4240 4239 4259 2 - 4241 4239 4259 11 4239 4241 4242 2 4239 4241 4243 2 - 4239 4241 4244 32 4239 4259 4260 3 4239 4259 4261 4 - 4242 4241 4243 1 4242 4241 4244 2 4243 4241 4244 2 - 4241 4244 4245 33 4241 4244 4258 34 4245 4244 4258 35 - 4244 4245 4246 6 4244 4245 4247 36 4244 4258 4249 37 - 4244 4258 4256 38 4246 4245 4247 6 4245 4247 4248 6 - 4245 4247 4249 39 4248 4247 4249 40 4247 4249 4250 41 - 4247 4249 4258 42 4250 4249 4258 43 4249 4250 4251 6 - 4249 4250 4252 16 4249 4258 4256 44 4251 4250 4252 6 - 4250 4252 4253 6 4250 4252 4254 16 4253 4252 4254 6 - 4252 4254 4255 6 4252 4254 4256 16 4255 4254 4256 6 - 4254 4256 4257 6 4254 4256 4258 16 4257 4256 4258 6 - 4260 4259 4261 5 4259 4261 4262 6 4259 4261 4263 7 - 4262 4261 4263 8 4261 4263 4264 2 4261 4263 4265 9 - 4261 4263 4274 10 4264 4263 4265 2 4264 4263 4274 2 - 4265 4263 4274 11 4263 4265 4266 2 4263 4265 4267 2 - 4263 4265 4268 12 4263 4274 4275 3 4263 4274 4276 4 - 4266 4265 4267 1 4266 4265 4268 2 4267 4265 4268 2 - 4265 4268 4269 2 4265 4268 4270 2 4265 4268 4271 11 - 4269 4268 4270 1 4269 4268 4271 2 4270 4268 4271 2 - 4268 4271 4272 18 4268 4271 4273 18 4272 4271 4273 26 - 4275 4274 4276 5 4274 4276 4277 6 4274 4276 4278 7 - 4277 4276 4278 8 4276 4278 4279 2 4276 4278 4280 9 - 4276 4278 4288 10 4279 4278 4280 2 4279 4278 4288 2 - 4280 4278 4288 11 4278 4280 4281 2 4278 4280 4282 12 - 4278 4280 4286 2 4278 4288 4289 3 4278 4288 4290 4 - 4281 4280 4282 2 4281 4280 4286 2 4282 4280 4286 2 - 4280 4282 4283 2 4280 4282 4284 2 4280 4282 4285 2 - 4280 4286 4287 13 4283 4282 4284 1 4283 4282 4285 1 - 4284 4282 4285 1 4289 4288 4290 5 4288 4290 4291 6 - 4288 4290 4292 7 4291 4290 4292 8 4290 4292 4293 2 - 4290 4292 4294 9 4290 4292 4303 10 4293 4292 4294 2 - 4293 4292 4303 2 4294 4292 4303 11 4292 4294 4295 2 - 4292 4294 4296 2 4292 4294 4297 12 4292 4303 4304 3 - 4292 4303 4305 4 4295 4294 4296 1 4295 4294 4297 2 - 4296 4294 4297 2 4294 4297 4298 2 4294 4297 4299 2 - 4294 4297 4300 11 4298 4297 4299 1 4298 4297 4300 2 - 4299 4297 4300 2 4297 4300 4301 18 4297 4300 4302 18 - 4301 4300 4302 26 4304 4303 4305 5 4303 4305 4306 6 - 4303 4305 4307 7 4306 4305 4307 8 4305 4307 4308 2 - 4305 4307 4309 9 4305 4307 4313 10 4308 4307 4309 2 - 4308 4307 4313 2 4309 4307 4313 11 4307 4309 4310 2 - 4307 4309 4311 2 4307 4309 4312 2 4307 4313 4314 3 - 4307 4313 4315 4 4310 4309 4311 1 4310 4309 4312 1 - 4311 4309 4312 1 4314 4313 4315 5 4313 4315 4316 6 - 4313 4315 4317 7 4316 4315 4317 8 4315 4317 4318 2 - 4315 4317 4319 9 4315 4317 4324 10 4318 4317 4319 2 - 4318 4317 4324 2 4319 4317 4324 11 4317 4319 4320 2 - 4317 4319 4321 2 4317 4319 4322 2 4317 4324 4325 3 - 4317 4324 4326 4 4320 4319 4321 1 4320 4319 4322 2 - 4321 4319 4322 2 4319 4322 4323 13 4325 4324 4326 5 - 4324 4326 4327 6 4324 4326 4328 7 4327 4326 4328 8 - 4326 4328 4329 2 4326 4328 4330 9 4326 4328 4344 10 - 4329 4328 4330 2 4329 4328 4344 2 4330 4328 4344 11 - 4328 4330 4331 2 4328 4330 4332 2 4328 4330 4333 14 - 4328 4344 4345 3 4328 4344 4346 4 4331 4330 4332 1 - 4331 4330 4333 2 4332 4330 4333 2 4330 4333 4334 15 - 4330 4333 4342 15 4334 4333 4342 16 4333 4334 4335 6 - 4333 4334 4336 16 4333 4342 4340 16 4333 4342 4343 6 - 4335 4334 4336 6 4334 4336 4337 6 4334 4336 4338 16 - 4337 4336 4338 6 4336 4338 4339 6 4336 4338 4340 16 - 4339 4338 4340 6 4338 4340 4341 6 4338 4340 4342 16 - 4341 4340 4342 6 4340 4342 4343 6 4345 4344 4346 5 - 4344 4346 4347 6 4344 4346 4348 7 4347 4346 4348 8 - 4346 4348 4349 2 4346 4348 4350 9 4346 4348 4368 10 - 4349 4348 4350 2 4349 4348 4368 2 4350 4348 4368 11 - 4348 4350 4351 2 4348 4350 4352 2 4348 4350 4353 12 - 4348 4368 4369 3 4348 4368 4370 4 4351 4350 4352 1 - 4351 4350 4353 2 4352 4350 4353 2 4350 4353 4354 2 - 4350 4353 4355 2 4350 4353 4356 12 4354 4353 4355 1 - 4354 4353 4356 2 4355 4353 4356 2 4353 4356 4357 2 - 4353 4356 4358 2 4353 4356 4359 19 4357 4356 4358 1 - 4357 4356 4359 2 4358 4356 4359 2 4356 4359 4360 20 - 4356 4359 4361 21 4360 4359 4361 6 4359 4361 4362 15 - 4359 4361 4365 15 4362 4361 4365 15 4361 4362 4363 6 - 4361 4362 4364 6 4361 4365 4366 6 4361 4365 4367 6 - 4363 4362 4364 22 4366 4365 4367 22 4369 4368 4370 5 - 4368 4370 4371 7 4368 4370 4380 7 4371 4370 4380 29 - 4370 4371 4372 2 4370 4371 4373 2 4370 4371 4374 9 - 4370 4380 4377 9 4370 4380 4381 2 4370 4380 4382 10 - 4372 4371 4373 1 4372 4371 4374 2 4373 4371 4374 2 - 4371 4374 4375 2 4371 4374 4376 2 4371 4374 4377 12 - 4375 4374 4376 1 4375 4374 4377 2 4376 4374 4377 2 - 4374 4377 4378 2 4374 4377 4379 2 4374 4377 4380 12 - 4378 4377 4379 1 4378 4377 4380 2 4379 4377 4380 2 - 4377 4380 4381 2 4377 4380 4382 11 4381 4380 4382 2 - 4380 4382 4383 3 4380 4382 4384 4 4383 4382 4384 5 - 4382 4384 4385 6 4382 4384 4386 7 4385 4384 4386 8 - 4384 4386 4387 2 4384 4386 4388 9 4384 4386 4396 10 - 4387 4386 4388 2 4387 4386 4396 2 4388 4386 4396 11 - 4386 4388 4389 2 4386 4388 4390 12 4386 4388 4394 2 - 4386 4396 4397 3 4386 4396 4398 4 4389 4388 4390 2 - 4389 4388 4394 2 4390 4388 4394 2 4388 4390 4391 2 - 4388 4390 4392 2 4388 4390 4393 2 4388 4394 4395 13 - 4391 4390 4392 1 4391 4390 4393 1 4392 4390 4393 1 - 4397 4396 4398 5 4396 4398 4399 6 4396 4398 4400 7 - 4399 4398 4400 8 4398 4400 4401 2 4398 4400 4402 9 - 4398 4400 4416 10 4401 4400 4402 2 4401 4400 4416 2 - 4402 4400 4416 11 4400 4402 4403 2 4400 4402 4404 2 - 4400 4402 4405 14 4400 4416 4417 3 4400 4416 4418 4 - 4403 4402 4404 1 4403 4402 4405 2 4404 4402 4405 2 - 4402 4405 4406 15 4402 4405 4414 15 4406 4405 4414 16 - 4405 4406 4407 6 4405 4406 4408 16 4405 4414 4412 16 - 4405 4414 4415 6 4407 4406 4408 6 4406 4408 4409 6 - 4406 4408 4410 16 4409 4408 4410 6 4408 4410 4411 6 - 4408 4410 4412 16 4411 4410 4412 6 4410 4412 4413 6 - 4410 4412 4414 16 4413 4412 4414 6 4412 4414 4415 6 - 4417 4416 4418 5 4416 4418 4419 6 4416 4418 4420 7 - 4419 4418 4420 8 4418 4420 4421 2 4418 4420 4422 9 - 4418 4420 4431 10 4421 4420 4422 2 4421 4420 4431 2 - 4422 4420 4431 11 4420 4422 4423 2 4420 4422 4424 2 - 4420 4422 4425 12 4420 4431 4432 3 4420 4431 4433 4 - 4423 4422 4424 1 4423 4422 4425 2 4424 4422 4425 2 - 4422 4425 4426 2 4422 4425 4427 2 4422 4425 4428 11 - 4426 4425 4427 1 4426 4425 4428 2 4427 4425 4428 2 - 4425 4428 4429 18 4425 4428 4430 18 4429 4428 4430 26 - 4432 4431 4433 5 4431 4433 4434 6 4431 4433 4435 7 - 4434 4433 4435 8 4433 4435 4436 2 4433 4435 4437 9 - 4433 4435 4445 10 4436 4435 4437 2 4436 4435 4445 2 - 4437 4435 4445 11 4435 4437 4438 2 4435 4437 4439 2 - 4435 4437 4440 11 4435 4445 4446 3 4435 4445 4447 4 - 4438 4437 4439 1 4438 4437 4440 2 4439 4437 4440 2 - 4437 4440 4441 3 4437 4440 4442 4 4441 4440 4442 5 - 4440 4442 4443 6 4440 4442 4444 6 4443 4442 4444 22 - 4446 4445 4447 5 4445 4447 4448 6 4445 4447 4449 7 - 4448 4447 4449 8 4447 4449 4450 2 4447 4449 4451 9 - 4447 4449 4464 10 4450 4449 4451 2 4450 4449 4464 2 - 4451 4449 4464 11 4449 4451 4452 2 4449 4451 4453 2 - 4449 4451 4454 12 4449 4464 4465 3 4449 4464 4466 4 - 4452 4451 4453 1 4452 4451 4454 2 4453 4451 4454 2 - 4451 4454 4455 2 4451 4454 4456 12 4451 4454 4460 12 - 4455 4454 4456 2 4455 4454 4460 2 4456 4454 4460 12 - 4454 4456 4457 2 4454 4456 4458 2 4454 4456 4459 2 - 4454 4460 4461 2 4454 4460 4462 2 4454 4460 4463 2 - 4457 4456 4458 1 4457 4456 4459 1 4458 4456 4459 1 - 4461 4460 4462 1 4461 4460 4463 1 4462 4460 4463 1 - 4465 4464 4466 5 4464 4466 4467 6 4464 4466 4468 7 - 4467 4466 4468 8 4466 4468 4469 2 4466 4468 4470 9 - 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7230 7229 7231 52 7229 7230 7231 53 7229 7231 7230 53 - 7233 7232 7234 52 7232 7233 7234 53 7232 7234 7233 53 - 7236 7235 7237 52 7235 7236 7237 53 7235 7237 7236 53 - 7239 7238 7240 52 7238 7239 7240 53 7238 7240 7239 53 - 7242 7241 7243 52 7241 7242 7243 53 7241 7243 7242 53 - 7245 7244 7246 52 7244 7245 7246 53 7244 7246 7245 53 - 7248 7247 7249 52 7247 7248 7249 53 7247 7249 7248 53 - 7251 7250 7252 52 7250 7251 7252 53 7250 7252 7251 53 - 7254 7253 7255 52 7253 7254 7255 53 7253 7255 7254 53 - 7257 7256 7258 52 7256 7257 7258 53 7256 7258 7257 53 - 7260 7259 7261 52 7259 7260 7261 53 7259 7261 7260 53 - 7263 7262 7264 52 7262 7263 7264 53 7262 7264 7263 53 - 7266 7265 7267 52 7265 7266 7267 53 7265 7267 7266 53 - 7269 7268 7270 52 7268 7269 7270 53 7268 7270 7269 53 - 7272 7271 7273 52 7271 7272 7273 53 7271 7273 7272 53 - 7275 7274 7276 52 7274 7275 7276 53 7274 7276 7275 53 - 7278 7277 7279 52 7277 7278 7279 53 7277 7279 7278 53 - 7281 7280 7282 52 7280 7281 7282 53 7280 7282 7281 53 - 7284 7283 7285 52 7283 7284 7285 53 7283 7285 7284 53 - 7287 7286 7288 52 7286 7287 7288 53 7286 7288 7287 53 - 7290 7289 7291 52 7289 7290 7291 53 7289 7291 7290 53 - 7293 7292 7294 52 7292 7293 7294 53 7292 7294 7293 53 - 7296 7295 7297 52 7295 7296 7297 53 7295 7297 7296 53 - 7299 7298 7300 52 7298 7299 7300 53 7298 7300 7299 53 - 7302 7301 7303 52 7301 7302 7303 53 7301 7303 7302 53 - 7305 7304 7306 52 7304 7305 7306 53 7304 7306 7305 53 - 7308 7307 7309 52 7307 7308 7309 53 7307 7309 7308 53 - 7311 7310 7312 52 7310 7311 7312 53 7310 7312 7311 53 - 7314 7313 7315 52 7313 7314 7315 53 7313 7315 7314 53 - 7317 7316 7318 52 7316 7317 7318 53 7316 7318 7317 53 - 7320 7319 7321 52 7319 7320 7321 53 7319 7321 7320 53 - 7323 7322 7324 52 7322 7323 7324 53 7322 7324 7323 53 - 7326 7325 7327 52 7325 7326 7327 53 7325 7327 7326 53 - 7329 7328 7330 52 7328 7329 7330 53 7328 7330 7329 53 - 7332 7331 7333 52 7331 7332 7333 53 7331 7333 7332 53 - 7335 7334 7336 52 7334 7335 7336 53 7334 7336 7335 53 - 7338 7337 7339 52 7337 7338 7339 53 7337 7339 7338 53 - 7341 7340 7342 52 7340 7341 7342 53 7340 7342 7341 53 - 7344 7343 7345 52 7343 7344 7345 53 7343 7345 7344 53 - 7347 7346 7348 52 7346 7347 7348 53 7346 7348 7347 53 - 7350 7349 7351 52 7349 7350 7351 53 7349 7351 7350 53 - 7353 7352 7354 52 7352 7353 7354 53 7352 7354 7353 53 - 7356 7355 7357 52 7355 7356 7357 53 7355 7357 7356 53 - 7359 7358 7360 52 7358 7359 7360 53 7358 7360 7359 53 - 7362 7361 7363 52 7361 7362 7363 53 7361 7363 7362 53 - 7365 7364 7366 52 7364 7365 7366 53 7364 7366 7365 53 - 7368 7367 7369 52 7367 7368 7369 53 7367 7369 7368 53 - 7371 7370 7372 52 7370 7371 7372 53 7370 7372 7371 53 - 7374 7373 7375 52 7373 7374 7375 53 7373 7375 7374 53 - 7377 7376 7378 52 7376 7377 7378 53 7376 7378 7377 53 - 7380 7379 7381 52 7379 7380 7381 53 7379 7381 7380 53 - 7383 7382 7384 52 7382 7383 7384 53 7382 7384 7383 53 - 7386 7385 7387 52 7385 7386 7387 53 7385 7387 7386 53 - 7389 7388 7390 52 7388 7389 7390 53 7388 7390 7389 53 - 7392 7391 7393 52 7391 7392 7393 53 7391 7393 7392 53 - 7395 7394 7396 52 7394 7395 7396 53 7394 7396 7395 53 - 7398 7397 7399 52 7397 7398 7399 53 7397 7399 7398 53 - 7401 7400 7402 52 7400 7401 7402 53 7400 7402 7401 53 - 7404 7403 7405 52 7403 7404 7405 53 7403 7405 7404 53 - 7407 7406 7408 52 7406 7407 7408 53 7406 7408 7407 53 - 7410 7409 7411 52 7409 7410 7411 53 7409 7411 7410 53 - 7413 7412 7414 52 7412 7413 7414 53 7412 7414 7413 53 - 7416 7415 7417 52 7415 7416 7417 53 7415 7417 7416 53 - 7419 7418 7420 52 7418 7419 7420 53 7418 7420 7419 53 - 7422 7421 7423 52 7421 7422 7423 53 7421 7423 7422 53 - 7425 7424 7426 52 7424 7425 7426 53 7424 7426 7425 53 - 7428 7427 7429 52 7427 7428 7429 53 7427 7429 7428 53 - 7431 7430 7432 52 7430 7431 7432 53 7430 7432 7431 53 - 7434 7433 7435 52 7433 7434 7435 53 7433 7435 7434 53 - 7437 7436 7438 52 7436 7437 7438 53 7436 7438 7437 53 - 7440 7439 7441 52 7439 7440 7441 53 7439 7441 7440 53 - 7443 7442 7444 52 7442 7443 7444 53 7442 7444 7443 53 - 7446 7445 7447 52 7445 7446 7447 53 7445 7447 7446 53 - 7449 7448 7450 52 7448 7449 7450 53 7448 7450 7449 53 - 7452 7451 7453 52 7451 7452 7453 53 7451 7453 7452 53 - 7455 7454 7456 52 7454 7455 7456 53 7454 7456 7455 53 - 7458 7457 7459 52 7457 7458 7459 53 7457 7459 7458 53 - 7461 7460 7462 52 7460 7461 7462 53 7460 7462 7461 53 - 7464 7463 7465 52 7463 7464 7465 53 7463 7465 7464 53 - 7467 7466 7468 52 7466 7467 7468 53 7466 7468 7467 53 - 7470 7469 7471 52 7469 7470 7471 53 7469 7471 7470 53 - 7473 7472 7474 52 7472 7473 7474 53 7472 7474 7473 53 - 7476 7475 7477 52 7475 7476 7477 53 7475 7477 7476 53 - 7479 7478 7480 52 7478 7479 7480 53 7478 7480 7479 53 - 7482 7481 7483 52 7481 7482 7483 53 7481 7483 7482 53 - 7485 7484 7486 52 7484 7485 7486 53 7484 7486 7485 53 - 7488 7487 7489 52 7487 7488 7489 53 7487 7489 7488 53 - 7491 7490 7492 52 7490 7491 7492 53 7490 7492 7491 53 - 7494 7493 7495 52 7493 7494 7495 53 7493 7495 7494 53 - 7497 7496 7498 52 7496 7497 7498 53 7496 7498 7497 53 - 7500 7499 7501 52 7499 7500 7501 53 7499 7501 7500 53 - 7503 7502 7504 52 7502 7503 7504 53 7502 7504 7503 53 - 7506 7505 7507 52 7505 7506 7507 53 7505 7507 7506 53 - 7509 7508 7510 52 7508 7509 7510 53 7508 7510 7509 53 - 7512 7511 7513 52 7511 7512 7513 53 7511 7513 7512 53 - 7515 7514 7516 52 7514 7515 7516 53 7514 7516 7515 53 - 7518 7517 7519 52 7517 7518 7519 53 7517 7519 7518 53 - 7521 7520 7522 52 7520 7521 7522 53 7520 7522 7521 53 - 7524 7523 7525 52 7523 7524 7525 53 7523 7525 7524 53 - 7527 7526 7528 52 7526 7527 7528 53 7526 7528 7527 53 - 7530 7529 7531 52 7529 7530 7531 53 7529 7531 7530 53 - 7533 7532 7534 52 7532 7533 7534 53 7532 7534 7533 53 - 7536 7535 7537 52 7535 7536 7537 53 7535 7537 7536 53 - 7539 7538 7540 52 7538 7539 7540 53 7538 7540 7539 53 - 7542 7541 7543 52 7541 7542 7543 53 7541 7543 7542 53 - 7545 7544 7546 52 7544 7545 7546 53 7544 7546 7545 53 - 7548 7547 7549 52 7547 7548 7549 53 7547 7549 7548 53 - 7551 7550 7552 52 7550 7551 7552 53 7550 7552 7551 53 - 7554 7553 7555 52 7553 7554 7555 53 7553 7555 7554 53 - 7557 7556 7558 52 7556 7557 7558 53 7556 7558 7557 53 - 7560 7559 7561 52 7559 7560 7561 53 7559 7561 7560 53 - 7563 7562 7564 52 7562 7563 7564 53 7562 7564 7563 53 - 7566 7565 7567 52 7565 7566 7567 53 7565 7567 7566 53 - 7569 7568 7570 52 7568 7569 7570 53 7568 7570 7569 53 - 7572 7571 7573 52 7571 7572 7573 53 7571 7573 7572 53 - 7575 7574 7576 52 7574 7575 7576 53 7574 7576 7575 53 - 7578 7577 7579 52 7577 7578 7579 53 7577 7579 7578 53 - 7581 7580 7582 52 7580 7581 7582 53 7580 7582 7581 53 - 7584 7583 7585 52 7583 7584 7585 53 7583 7585 7584 53 - 7587 7586 7588 52 7586 7587 7588 53 7586 7588 7587 53 - 7590 7589 7591 52 7589 7590 7591 53 7589 7591 7590 53 - 7593 7592 7594 52 7592 7593 7594 53 7592 7594 7593 53 - 7596 7595 7597 52 7595 7596 7597 53 7595 7597 7596 53 - 7599 7598 7600 52 7598 7599 7600 53 7598 7600 7599 53 - 7602 7601 7603 52 7601 7602 7603 53 7601 7603 7602 53 - 53 = No. of angle codes. Parameters: - 1 70.000 109.500 0.000 0.00000 - 2 100.000 109.500 0.000 0.00000 - 3 160.000 120.400 0.000 0.00000 - 4 140.000 116.600 0.000 0.00000 - 5 160.000 122.900 0.000 0.00000 - 6 100.000 120.000 0.000 0.00000 - 7 100.000 121.900 0.000 0.00000 - 8 100.000 118.040 0.000 0.00000 - 9 160.000 109.700 0.000 0.00000 - 10 126.000 110.100 0.000 0.00000 - 11 126.000 111.100 0.000 0.00000 - 12 80.000 109.500 0.000 0.00000 - 13 110.000 108.500 0.000 0.00000 - 14 126.000 114.000 0.000 0.00000 - 15 140.000 120.000 0.000 0.00000 - 16 126.000 120.000 0.000 0.00000 - 17 126.000 113.100 0.000 0.00000 - 18 140.000 117.000 0.000 0.00000 - 19 160.000 111.200 0.000 0.00000 - 20 100.000 118.400 0.000 0.00000 - 21 100.000 123.200 0.000 0.00000 - 22 70.000 120.000 0.000 0.00000 - 23 100.000 113.000 0.000 0.00000 - 24 160.000 110.000 0.000 0.00000 - 25 160.000 120.000 0.000 0.00000 - 26 160.000 126.000 0.000 0.00000 - 27 100.000 108.600 0.000 0.00000 - 28 86.000 96.000 0.000 0.00000 - 29 100.000 118.000 0.000 0.00000 - 30 100.000 114.700 0.000 0.00000 - 31 124.000 98.900 0.000 0.00000 - 32 126.000 115.600 0.000 0.00000 - 33 140.000 125.000 0.000 0.00000 - 34 140.000 128.600 0.000 0.00000 - 35 126.000 106.400 0.000 0.00000 - 36 140.000 108.700 0.000 0.00000 - 37 126.000 108.800 0.000 0.00000 - 38 126.000 134.900 0.000 0.00000 - 39 140.000 111.600 0.000 0.00000 - 40 100.000 123.100 0.000 0.00000 - 41 140.000 132.800 0.000 0.00000 - 42 140.000 104.400 0.000 0.00000 - 43 126.000 122.700 0.000 0.00000 - 44 126.000 116.200 0.000 0.00000 - 45 168.920 120.086 0.000 0.00000 - 46 65.270 119.842 0.000 0.00000 - 47 157.120 120.468 0.000 0.00000 - 48 74.210 118.060 0.000 0.00000 - 49 289.970 117.904 0.000 0.00000 - 50 133.670 109.941 0.000 0.00000 - 51 73.330 108.339 0.000 0.00000 - 52 200.000 104.520 0.000 0.00000 - 53 0.000 127.740 0.000 0.00000 - 20217 20217 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) - 1 2 5 6 1 1 2 5 6 2 - 1 2 5 6 3 1 2 5 7 4 - 3 2 5 6 1 3 2 5 6 2 - 3 2 5 6 3 3 2 5 7 4 - 4 2 5 6 1 4 2 5 6 2 - 4 2 5 6 3 4 2 5 7 4 - 2 5 7 8 5 2 5 7 9 5 - 6 5 7 8 6 6 5 7 8 7 - 6 5 7 9 5 5 7 9 10 4 - 5 7 9 11 8 5 7 9 11 9 - 5 7 9 11 10 5 7 9 11 7 - 5 7 9 19 8 5 7 9 19 11 - 5 7 9 19 12 5 7 9 19 13 - 8 7 9 10 4 8 7 9 11 4 - 8 7 9 19 4 7 9 11 12 14 - 7 9 11 13 15 7 9 11 13 16 - 7 9 11 13 17 7 9 11 13 18 - 7 9 11 17 19 7 9 11 17 20 - 7 9 11 17 21 7 9 11 17 22 - 10 9 11 12 14 10 9 11 13 14 - 10 9 11 17 23 10 9 11 17 24 - 19 9 11 12 14 19 9 11 13 25 - 19 9 11 13 16 19 9 11 13 26 - 19 9 11 13 27 19 9 11 17 28 - 19 9 11 17 20 19 9 11 17 29 - 19 9 11 17 30 7 9 19 20 4 - 7 9 19 21 8 7 9 19 21 31 - 7 9 19 21 32 7 9 19 21 33 - 10 9 19 20 1 10 9 19 20 2 - 10 9 19 20 3 10 9 19 21 4 - 11 9 19 20 4 11 9 19 21 8 - 11 9 19 21 34 11 9 19 21 35 - 11 9 19 21 36 9 11 13 14 37 - 9 11 13 15 37 9 11 13 16 37 - 12 11 13 14 14 12 11 13 15 14 - 12 11 13 16 14 17 11 13 14 23 - 17 11 13 14 24 17 11 13 15 23 - 17 11 13 15 24 17 11 13 16 23 - 17 11 13 16 24 9 11 17 18 38 - 9 11 17 18 39 9 11 17 18 40 - 9 11 17 18 41 12 11 17 18 42 - 13 11 17 18 43 13 11 17 18 39 - 13 11 17 18 44 13 11 17 18 45 - 9 19 21 22 5 9 19 21 23 5 - 20 19 21 22 6 20 19 21 22 7 - 20 19 21 23 5 19 21 23 24 4 - 19 21 23 25 8 19 21 23 25 9 - 19 21 23 25 10 19 21 23 25 7 - 19 21 23 35 8 19 21 23 35 11 - 19 21 23 35 12 19 21 23 35 13 - 22 21 23 24 4 22 21 23 25 4 - 22 21 23 35 4 21 23 25 26 14 - 21 23 25 27 15 21 23 25 27 16 - 21 23 25 27 17 21 23 25 27 18 - 21 23 25 31 15 21 23 25 31 16 - 21 23 25 31 17 21 23 25 31 18 - 24 23 25 26 14 24 23 25 27 14 - 24 23 25 31 14 35 23 25 26 14 - 35 23 25 27 25 35 23 25 27 16 - 35 23 25 27 26 35 23 25 27 27 - 35 23 25 31 25 35 23 25 31 16 - 35 23 25 31 26 35 23 25 31 27 - 21 23 35 36 4 21 23 35 37 8 - 21 23 35 37 31 21 23 35 37 32 - 21 23 35 37 33 24 23 35 36 1 - 24 23 35 36 2 24 23 35 36 3 - 24 23 35 37 4 25 23 35 36 4 - 25 23 35 37 8 25 23 35 37 34 - 25 23 35 37 35 25 23 35 37 36 - 23 25 27 28 37 23 25 27 29 37 - 23 25 27 30 37 26 25 27 28 46 - 26 25 27 29 46 26 25 27 30 46 - 31 25 27 28 37 31 25 27 29 37 - 31 25 27 30 37 23 25 31 32 37 - 23 25 31 33 37 23 25 31 34 37 - 26 25 31 32 46 26 25 31 33 46 - 26 25 31 34 46 27 25 31 32 37 - 27 25 31 33 37 27 25 31 34 37 - 23 35 37 38 5 23 35 37 39 5 - 36 35 37 38 6 36 35 37 38 7 - 36 35 37 39 5 35 37 39 40 4 - 35 37 39 41 8 35 37 39 41 9 - 35 37 39 41 10 35 37 39 41 7 - 35 37 39 55 8 35 37 39 55 11 - 35 37 39 55 12 35 37 39 55 13 - 38 37 39 40 4 38 37 39 41 4 - 38 37 39 55 4 37 39 41 42 14 - 37 39 41 43 14 37 39 41 44 47 - 37 39 41 44 48 37 39 41 44 49 - 37 39 41 44 50 40 39 41 42 14 - 40 39 41 43 14 40 39 41 44 14 - 55 39 41 42 14 55 39 41 43 14 - 55 39 41 44 51 55 39 41 44 48 - 55 39 41 44 52 55 39 41 44 53 - 37 39 55 56 4 37 39 55 57 8 - 37 39 55 57 31 37 39 55 57 32 - 37 39 55 57 33 40 39 55 56 1 - 40 39 55 56 2 40 39 55 56 3 - 40 39 55 57 4 41 39 55 56 4 - 41 39 55 57 8 41 39 55 57 34 - 41 39 55 57 35 41 39 55 57 36 - 39 41 44 45 54 39 41 44 45 23 - 39 41 44 45 55 39 41 44 45 13 - 39 41 44 53 54 39 41 44 53 23 - 39 41 44 53 55 39 41 44 53 13 - 42 41 44 45 4 42 41 44 53 4 - 43 41 44 45 4 43 41 44 53 4 - 41 44 45 46 56 41 44 45 47 56 - 53 44 45 46 56 53 44 45 47 56 - 41 44 53 51 56 41 44 53 54 56 - 45 44 53 51 56 45 44 53 54 56 - 44 45 47 48 56 44 45 47 49 56 - 46 45 47 48 56 46 45 47 49 56 - 45 47 49 50 56 45 47 49 51 56 - 48 47 49 50 56 48 47 49 51 56 - 47 49 51 52 56 47 49 51 53 56 - 50 49 51 52 56 50 49 51 53 56 - 49 51 53 44 56 49 51 53 54 56 - 52 51 53 44 56 52 51 53 54 56 - 39 55 57 58 5 39 55 57 59 5 - 56 55 57 58 6 56 55 57 58 7 - 56 55 57 59 5 55 57 59 60 4 - 55 57 59 61 8 55 57 59 61 9 - 55 57 59 61 10 55 57 59 61 7 - 55 57 59 72 8 55 57 59 72 11 - 55 57 59 72 12 55 57 59 72 13 - 58 57 59 60 4 58 57 59 61 4 - 58 57 59 72 4 57 59 61 62 14 - 57 59 61 63 14 57 59 61 64 57 - 57 59 61 64 58 57 59 61 64 59 - 57 59 61 64 60 60 59 61 62 14 - 60 59 61 63 14 60 59 61 64 14 - 72 59 61 62 14 72 59 61 63 14 - 72 59 61 64 61 72 59 61 64 58 - 72 59 61 64 62 72 59 61 64 63 - 57 59 72 73 4 57 59 72 74 8 - 57 59 72 74 31 57 59 72 74 32 - 57 59 72 74 33 60 59 72 73 1 - 60 59 72 73 2 60 59 72 73 3 - 60 59 72 74 4 61 59 72 73 4 - 61 59 72 74 8 61 59 72 74 34 - 61 59 72 74 35 61 59 72 74 36 - 59 61 64 65 64 59 61 64 65 65 - 59 61 64 65 66 59 61 64 65 67 - 59 61 64 70 4 62 61 64 65 4 - 62 61 64 70 4 63 61 64 65 4 - 63 61 64 70 4 61 64 65 66 68 - 70 64 65 66 68 61 64 70 68 69 - 61 64 70 71 69 65 64 70 68 69 - 65 64 70 71 69 64 65 66 67 70 - 64 65 66 68 70 65 66 68 69 71 - 65 66 68 70 71 67 66 68 69 71 - 67 66 68 70 71 66 68 70 64 72 - 66 68 70 71 72 69 68 70 64 72 - 69 68 70 71 72 59 72 74 75 5 - 59 72 74 76 5 73 72 74 75 6 - 73 72 74 75 7 73 72 74 76 5 - 72 74 76 77 4 72 74 76 78 8 - 72 74 76 78 9 72 74 76 78 10 - 72 74 76 78 7 72 74 76 94 8 - 72 74 76 94 11 72 74 76 94 12 - 72 74 76 94 13 75 74 76 77 4 - 75 74 76 78 4 75 74 76 94 4 - 74 76 78 79 14 74 76 78 80 14 - 74 76 78 81 14 77 76 78 79 14 - 77 76 78 80 14 77 76 78 81 14 - 94 76 78 79 14 94 76 78 80 14 - 94 76 78 81 14 74 76 94 95 4 - 74 76 94 96 8 74 76 94 96 31 - 74 76 94 96 32 74 76 94 96 33 - 77 76 94 95 1 77 76 94 95 2 - 77 76 94 95 3 77 76 94 96 4 - 78 76 94 95 4 78 76 94 96 8 - 78 76 94 96 34 78 76 94 96 35 - 78 76 94 96 36 76 78 81 82 37 - 76 78 81 83 37 76 78 81 84 73 - 76 78 81 84 74 76 78 81 84 75 - 79 78 81 82 46 79 78 81 83 46 - 79 78 81 84 37 80 78 81 82 46 - 80 78 81 83 46 80 78 81 84 37 - 78 81 84 85 37 78 81 84 86 37 - 78 81 84 87 73 78 81 84 87 74 - 78 81 84 87 75 82 81 84 85 46 - 82 81 84 86 46 82 81 84 87 37 - 83 81 84 85 46 83 81 84 86 46 - 83 81 84 87 37 81 84 87 88 14 - 81 84 87 89 14 81 84 87 90 14 - 85 84 87 88 14 85 84 87 89 14 - 85 84 87 90 14 86 84 87 88 14 - 86 84 87 89 14 86 84 87 90 14 - 84 87 90 91 14 84 87 90 92 14 - 84 87 90 93 14 88 87 90 91 14 - 88 87 90 92 14 88 87 90 93 14 - 89 87 90 91 14 89 87 90 92 14 - 89 87 90 93 14 76 94 96 97 5 - 76 94 96 98 5 95 94 96 97 6 - 95 94 96 97 7 95 94 96 98 5 - 94 96 98 99 4 94 96 98 100 8 - 94 96 98 100 9 94 96 98 100 10 - 94 96 98 100 7 94 96 98 118 8 - 94 96 98 118 11 94 96 98 118 12 - 94 96 98 118 13 97 96 98 99 4 - 97 96 98 100 4 97 96 98 118 4 - 96 98 100 101 14 96 98 100 102 14 - 96 98 100 103 14 99 98 100 101 14 - 99 98 100 102 14 99 98 100 103 14 - 118 98 100 101 14 118 98 100 102 14 - 118 98 100 103 14 96 98 118 119 4 - 96 98 118 120 8 96 98 118 120 31 - 96 98 118 120 32 96 98 118 120 33 - 99 98 118 119 1 99 98 118 119 2 - 99 98 118 119 3 99 98 118 120 4 - 100 98 118 119 4 100 98 118 120 8 - 100 98 118 120 34 100 98 118 120 35 - 100 98 118 120 36 98 100 103 104 37 - 98 100 103 105 37 98 100 103 106 73 - 98 100 103 106 74 98 100 103 106 75 - 101 100 103 104 46 101 100 103 105 46 - 101 100 103 106 37 102 100 103 104 46 - 102 100 103 105 46 102 100 103 106 37 - 100 103 106 107 14 100 103 106 108 14 - 100 103 106 109 14 104 103 106 107 14 - 104 103 106 108 14 104 103 106 109 14 - 105 103 106 107 14 105 103 106 108 14 - 105 103 106 109 14 103 106 109 110 76 - 103 106 109 111 23 103 106 109 111 13 - 107 106 109 110 76 107 106 109 111 76 - 108 106 109 110 76 108 106 109 111 76 - 106 109 111 112 8 106 109 111 112 77 - 106 109 111 115 8 106 109 111 115 77 - 110 109 111 112 8 110 109 111 112 77 - 110 109 111 115 8 110 109 111 115 77 - 109 111 112 113 8 109 111 112 113 77 - 109 111 112 114 8 109 111 112 114 77 - 115 111 112 113 8 115 111 112 113 77 - 115 111 112 114 8 115 111 112 114 77 - 109 111 115 116 8 109 111 115 116 77 - 109 111 115 117 8 109 111 115 117 77 - 112 111 115 116 8 112 111 115 116 77 - 112 111 115 117 8 112 111 115 117 77 - 98 118 120 121 5 98 118 120 122 5 - 119 118 120 121 6 119 118 120 121 7 - 119 118 120 122 5 118 120 122 123 4 - 118 120 122 124 8 118 120 122 124 9 - 118 120 122 124 10 118 120 122 124 7 - 118 120 122 139 8 118 120 122 139 11 - 118 120 122 139 12 118 120 122 139 13 - 121 120 122 123 4 121 120 122 124 4 - 121 120 122 139 4 120 122 124 125 14 - 120 122 124 126 14 120 122 124 127 47 - 120 122 124 127 48 120 122 124 127 49 - 120 122 124 127 50 123 122 124 125 14 - 123 122 124 126 14 123 122 124 127 14 - 139 122 124 125 14 139 122 124 126 14 - 139 122 124 127 51 139 122 124 127 48 - 139 122 124 127 52 139 122 124 127 53 - 120 122 139 140 4 120 122 139 141 8 - 120 122 139 141 31 120 122 139 141 32 - 120 122 139 141 33 123 122 139 140 1 - 123 122 139 140 2 123 122 139 140 3 - 123 122 139 141 4 124 122 139 140 4 - 124 122 139 141 8 124 122 139 141 34 - 124 122 139 141 35 124 122 139 141 36 - 122 124 127 128 54 122 124 127 128 23 - 122 124 127 128 55 122 124 127 128 13 - 122 124 127 137 54 122 124 127 137 23 - 122 124 127 137 55 122 124 127 137 13 - 125 124 127 128 4 125 124 127 137 4 - 126 124 127 128 4 126 124 127 137 4 - 124 127 128 129 56 124 127 128 130 56 - 137 127 128 129 56 137 127 128 130 56 - 124 127 137 135 56 124 127 137 138 56 - 128 127 137 135 56 128 127 137 138 56 - 127 128 130 131 56 127 128 130 132 56 - 129 128 130 131 56 129 128 130 132 56 - 128 130 132 133 56 128 130 132 135 56 - 131 130 132 133 56 131 130 132 135 56 - 130 132 133 134 78 130 132 133 134 23 - 130 132 133 134 79 130 132 133 134 13 - 135 132 133 134 78 135 132 133 134 23 - 135 132 133 134 79 135 132 133 134 13 - 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2014 2008 2010 2011 37 2014 2008 2010 2012 37 - 2014 2008 2010 2013 37 2005 2008 2014 2015 37 - 2005 2008 2014 2016 37 2005 2008 2014 2017 37 - 2009 2008 2014 2015 46 2009 2008 2014 2016 46 - 2009 2008 2014 2017 46 2010 2008 2014 2015 37 - 2010 2008 2014 2016 37 2010 2008 2014 2017 37 - 2003 2018 2020 2021 5 2003 2018 2020 2022 5 - 2019 2018 2020 2021 6 2019 2018 2020 2021 7 - 2019 2018 2020 2022 5 2018 2020 2022 2023 4 - 2018 2020 2022 2024 8 2018 2020 2022 2024 9 - 2018 2020 2022 2024 10 2018 2020 2022 2024 7 - 2018 2020 2022 2035 8 2018 2020 2022 2035 11 - 2018 2020 2022 2035 12 2018 2020 2022 2035 13 - 2021 2020 2022 2023 4 2021 2020 2022 2024 4 - 2021 2020 2022 2035 4 2020 2022 2024 2025 14 - 2020 2022 2024 2026 14 2020 2022 2024 2027 57 - 2020 2022 2024 2027 58 2020 2022 2024 2027 59 - 2020 2022 2024 2027 60 2023 2022 2024 2025 14 - 2023 2022 2024 2026 14 2023 2022 2024 2027 14 - 2035 2022 2024 2025 14 2035 2022 2024 2026 14 - 2035 2022 2024 2027 61 2035 2022 2024 2027 58 - 2035 2022 2024 2027 62 2035 2022 2024 2027 63 - 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3094 3092 3095 3105 4 3092 3095 3096 3097 56 - 3092 3095 3096 3098 56 3105 3095 3096 3097 56 - 3105 3095 3096 3098 56 3092 3095 3105 3103 56 - 3092 3095 3105 3106 56 3096 3095 3105 3103 56 - 3096 3095 3105 3106 56 3095 3096 3098 3099 56 - 3095 3096 3098 3100 56 3097 3096 3098 3099 56 - 3097 3096 3098 3100 56 3096 3098 3100 3101 56 - 3096 3098 3100 3103 56 3099 3098 3100 3101 56 - 3099 3098 3100 3103 56 3098 3100 3101 3102 78 - 3098 3100 3101 3102 23 3098 3100 3101 3102 79 - 3098 3100 3101 3102 13 3103 3100 3101 3102 78 - 3103 3100 3101 3102 23 3103 3100 3101 3102 79 - 3103 3100 3101 3102 13 3098 3100 3103 3104 56 - 3098 3100 3103 3105 56 3101 3100 3103 3104 56 - 3101 3100 3103 3105 56 3100 3103 3105 3095 56 - 3100 3103 3105 3106 56 3104 3103 3105 3095 56 - 3104 3103 3105 3106 56 3090 3107 3109 3110 5 - 3090 3107 3109 3111 5 3108 3107 3109 3110 6 - 3108 3107 3109 3110 7 3108 3107 3109 3111 5 - 3107 3109 3111 3112 4 3107 3109 3111 3113 8 - 3107 3109 3111 3113 9 3107 3109 3111 3113 10 - 3107 3109 3111 3113 7 3107 3109 3111 3117 8 - 3107 3109 3111 3117 11 3107 3109 3111 3117 12 - 3107 3109 3111 3117 13 3110 3109 3111 3112 4 - 3110 3109 3111 3113 4 3110 3109 3111 3117 4 - 3109 3111 3113 3114 14 3109 3111 3113 3115 14 - 3109 3111 3113 3116 14 3112 3111 3113 3114 14 - 3112 3111 3113 3115 14 3112 3111 3113 3116 14 - 3117 3111 3113 3114 14 3117 3111 3113 3115 14 - 3117 3111 3113 3116 14 3109 3111 3117 3118 4 - 3109 3111 3117 3119 8 3109 3111 3117 3119 31 - 3109 3111 3117 3119 32 3109 3111 3117 3119 33 - 3112 3111 3117 3118 1 3112 3111 3117 3118 2 - 3112 3111 3117 3118 3 3112 3111 3117 3119 4 - 3113 3111 3117 3118 4 3113 3111 3117 3119 8 - 3113 3111 3117 3119 34 3113 3111 3117 3119 35 - 3113 3111 3117 3119 36 3111 3117 3119 3120 5 - 3111 3117 3119 3121 5 3118 3117 3119 3120 6 - 3118 3117 3119 3120 7 3118 3117 3119 3121 5 - 3117 3119 3121 3122 4 3117 3119 3121 3123 8 - 3117 3119 3121 3123 9 3117 3119 3121 3123 10 - 3117 3119 3121 3123 7 3117 3119 3121 3128 8 - 3117 3119 3121 3128 11 3117 3119 3121 3128 12 - 3117 3119 3121 3128 13 3120 3119 3121 3122 4 - 3120 3119 3121 3123 4 3120 3119 3121 3128 4 - 3119 3121 3123 3124 14 3119 3121 3123 3125 14 - 3119 3121 3123 3126 140 3119 3121 3123 3126 141 - 3119 3121 3123 3126 142 3119 3121 3123 3126 143 - 3122 3121 3123 3124 14 3122 3121 3123 3125 14 - 3122 3121 3123 3126 23 3122 3121 3123 3126 24 - 3128 3121 3123 3124 14 3128 3121 3123 3125 14 - 3128 3121 3123 3126 144 3128 3121 3123 3126 141 - 3128 3121 3123 3126 145 3128 3121 3123 3126 146 - 3119 3121 3128 3129 4 3119 3121 3128 3130 8 - 3119 3121 3128 3130 31 3119 3121 3128 3130 32 - 3119 3121 3128 3130 33 3122 3121 3128 3129 1 - 3122 3121 3128 3129 2 3122 3121 3128 3129 3 - 3122 3121 3128 3130 4 3123 3121 3128 3129 4 - 3123 3121 3128 3130 8 3123 3121 3128 3130 34 - 3123 3121 3128 3130 35 3123 3121 3128 3130 36 - 3121 3123 3126 3127 147 3121 3123 3126 3127 148 - 3121 3123 3126 3127 149 3121 3123 3126 3127 150 - 3124 3123 3126 3127 42 3125 3123 3126 3127 42 - 3121 3128 3130 3131 5 3121 3128 3130 3132 5 - 3129 3128 3130 3131 6 3129 3128 3130 3131 7 - 3129 3128 3130 3132 5 3128 3130 3132 3133 4 - 3128 3130 3132 3134 8 3128 3130 3132 3134 9 - 3128 3130 3132 3134 10 3128 3130 3132 3134 7 - 3128 3130 3132 3141 8 3128 3130 3132 3141 11 - 3128 3130 3132 3141 12 3128 3130 3132 3141 13 - 3131 3130 3132 3133 4 3131 3130 3132 3134 4 - 3131 3130 3132 3141 4 3130 3132 3134 3135 14 - 3130 3132 3134 3136 14 3130 3132 3134 3137 105 - 3130 3132 3134 3137 106 3130 3132 3134 3137 107 - 3130 3132 3134 3137 108 3133 3132 3134 3135 14 - 3133 3132 3134 3136 14 3133 3132 3134 3137 14 - 3141 3132 3134 3135 14 3141 3132 3134 3136 14 - 3141 3132 3134 3137 109 3141 3132 3134 3137 106 - 3141 3132 3134 3137 110 3141 3132 3134 3137 111 - 3130 3132 3141 3142 4 3130 3132 3141 3143 8 - 3130 3132 3141 3143 31 3130 3132 3141 3143 32 - 3130 3132 3141 3143 33 3133 3132 3141 3142 1 - 3133 3132 3141 3142 2 3133 3132 3141 3142 3 - 3133 3132 3141 3143 4 3134 3132 3141 3142 4 - 3134 3132 3141 3143 8 3134 3132 3141 3143 34 - 3134 3132 3141 3143 35 3134 3132 3141 3143 36 - 3132 3134 3137 3138 13 3132 3134 3137 3139 112 - 3132 3134 3137 3139 113 3132 3134 3137 3139 114 - 3132 3134 3137 3139 115 3135 3134 3137 3138 1 - 3135 3134 3137 3138 2 3135 3134 3137 3138 3 - 3135 3134 3137 3139 116 3136 3134 3137 3138 1 - 3136 3134 3137 3138 2 3136 3134 3137 3138 3 - 3136 3134 3137 3139 116 3134 3137 3139 3140 117 - 3134 3137 3139 3140 118 3134 3137 3139 3140 119 - 3134 3137 3139 3140 120 3138 3137 3139 3140 121 - 3138 3137 3139 3140 122 3132 3141 3143 3144 5 - 3132 3141 3143 3145 5 3142 3141 3143 3144 6 - 3142 3141 3143 3144 7 3142 3141 3143 3145 5 - 3141 3143 3145 3146 4 3141 3143 3145 3147 8 - 3141 3143 3145 3147 9 3141 3143 3145 3147 10 - 3141 3143 3145 3147 7 3141 3143 3145 3157 8 - 3141 3143 3145 3157 11 3141 3143 3145 3157 12 - 3141 3143 3145 3157 13 3144 3143 3145 3146 4 - 3144 3143 3145 3147 4 3144 3143 3145 3157 4 - 3143 3145 3147 3148 14 3143 3145 3147 3149 15 - 3143 3145 3147 3149 16 3143 3145 3147 3149 17 - 3143 3145 3147 3149 18 3143 3145 3147 3153 15 - 3143 3145 3147 3153 16 3143 3145 3147 3153 17 - 3143 3145 3147 3153 18 3146 3145 3147 3148 14 - 3146 3145 3147 3149 14 3146 3145 3147 3153 14 - 3157 3145 3147 3148 14 3157 3145 3147 3149 25 - 3157 3145 3147 3149 16 3157 3145 3147 3149 26 - 3157 3145 3147 3149 27 3157 3145 3147 3153 25 - 3157 3145 3147 3153 16 3157 3145 3147 3153 26 - 3157 3145 3147 3153 27 3143 3145 3157 3158 4 - 3143 3145 3157 3159 8 3143 3145 3157 3159 31 - 3143 3145 3157 3159 32 3143 3145 3157 3159 33 - 3146 3145 3157 3158 1 3146 3145 3157 3158 2 - 3146 3145 3157 3158 3 3146 3145 3157 3159 4 - 3147 3145 3157 3158 4 3147 3145 3157 3159 8 - 3147 3145 3157 3159 34 3147 3145 3157 3159 35 - 3147 3145 3157 3159 36 3145 3147 3149 3150 37 - 3145 3147 3149 3151 37 3145 3147 3149 3152 37 - 3148 3147 3149 3150 46 3148 3147 3149 3151 46 - 3148 3147 3149 3152 46 3153 3147 3149 3150 37 - 3153 3147 3149 3151 37 3153 3147 3149 3152 37 - 3145 3147 3153 3154 37 3145 3147 3153 3155 37 - 3145 3147 3153 3156 37 3148 3147 3153 3154 46 - 3148 3147 3153 3155 46 3148 3147 3153 3156 46 - 3149 3147 3153 3154 37 3149 3147 3153 3155 37 - 3149 3147 3153 3156 37 3145 3157 3159 3160 5 - 3145 3157 3159 3161 5 3158 3157 3159 3160 6 - 3158 3157 3159 3160 7 3158 3157 3159 3161 5 - 3157 3159 3161 3162 4 3157 3159 3161 3163 8 - 3157 3159 3161 3163 9 3157 3159 3161 3163 10 - 3157 3159 3161 3163 7 3157 3159 3161 3181 8 - 3157 3159 3161 3181 11 3157 3159 3161 3181 12 - 3157 3159 3161 3181 13 3160 3159 3161 3162 4 - 3160 3159 3161 3163 4 3160 3159 3161 3181 4 - 3159 3161 3163 3164 14 3159 3161 3163 3165 14 - 3159 3161 3163 3166 185 3159 3161 3163 3166 186 - 3159 3161 3163 3166 187 3159 3161 3163 3166 188 - 3162 3161 3163 3164 14 3162 3161 3163 3165 14 - 3162 3161 3163 3166 14 3181 3161 3163 3164 14 - 3181 3161 3163 3165 14 3181 3161 3163 3166 189 - 3181 3161 3163 3166 186 3181 3161 3163 3166 190 - 3181 3161 3163 3166 191 3159 3161 3181 3182 4 - 3159 3161 3181 3183 8 3159 3161 3181 3183 31 - 3159 3161 3181 3183 32 3159 3161 3181 3183 33 - 3162 3161 3181 3182 1 3162 3161 3181 3182 2 - 3162 3161 3181 3182 3 3162 3161 3181 3183 4 - 3163 3161 3181 3182 4 3163 3161 3181 3183 8 - 3163 3161 3181 3183 34 3163 3161 3181 3183 35 - 3163 3161 3181 3183 36 3161 3163 3166 3167 8 - 3161 3163 3166 3167 23 3161 3163 3166 3167 2 - 3161 3163 3166 3167 13 3161 3163 3166 3180 192 - 3161 3163 3166 3180 193 3161 3163 3166 3180 194 - 3161 3163 3166 3180 195 3164 3163 3166 3167 4 - 3164 3163 3166 3180 4 3165 3163 3166 3167 4 - 3165 3163 3166 3180 4 3163 3166 3167 3168 196 - 3163 3166 3167 3169 196 3180 3166 3167 3168 196 - 3180 3166 3167 3169 196 3163 3166 3180 3171 197 - 3163 3166 3180 3178 197 3167 3166 3180 3171 197 - 3167 3166 3180 3178 197 3166 3167 3169 3170 72 - 3166 3167 3169 3171 72 3168 3167 3169 3170 72 - 3168 3167 3169 3171 72 3167 3169 3171 3172 198 - 3167 3169 3171 3180 198 3170 3169 3171 3172 198 - 3170 3169 3171 3180 198 3169 3171 3172 3173 56 - 3169 3171 3172 3174 56 3180 3171 3172 3173 56 - 3180 3171 3172 3174 56 3169 3171 3180 3166 199 - 3169 3171 3180 3178 199 3172 3171 3180 3166 199 - 3172 3171 3180 3178 199 3171 3172 3174 3175 56 - 3171 3172 3174 3176 56 3173 3172 3174 3175 56 - 3173 3172 3174 3176 56 3172 3174 3176 3177 56 - 3172 3174 3176 3178 56 3175 3174 3176 3177 56 - 3175 3174 3176 3178 56 3174 3176 3178 3179 56 - 3174 3176 3178 3180 56 3177 3176 3178 3179 56 - 3177 3176 3178 3180 56 3176 3178 3180 3166 200 - 3176 3178 3180 3171 200 3179 3178 3180 3166 200 - 3179 3178 3180 3171 200 3161 3181 3183 3184 5 - 3161 3181 3183 3185 5 3182 3181 3183 3184 6 - 3182 3181 3183 3184 7 3182 3181 3183 3185 5 - 3181 3183 3185 3186 4 3181 3183 3185 3187 8 - 3181 3183 3185 3187 9 3181 3183 3185 3187 10 - 3181 3183 3185 3187 7 3181 3183 3185 3192 8 - 3181 3183 3185 3192 11 3181 3183 3185 3192 12 - 3181 3183 3185 3192 13 3184 3183 3185 3186 4 - 3184 3183 3185 3187 4 3184 3183 3185 3192 4 - 3183 3185 3187 3188 14 3183 3185 3187 3189 14 - 3183 3185 3187 3190 140 3183 3185 3187 3190 141 - 3183 3185 3187 3190 142 3183 3185 3187 3190 143 - 3186 3185 3187 3188 14 3186 3185 3187 3189 14 - 3186 3185 3187 3190 23 3186 3185 3187 3190 24 - 3192 3185 3187 3188 14 3192 3185 3187 3189 14 - 3192 3185 3187 3190 144 3192 3185 3187 3190 141 - 3192 3185 3187 3190 145 3192 3185 3187 3190 146 - 3183 3185 3192 3193 4 3183 3185 3192 3194 8 - 3183 3185 3192 3194 31 3183 3185 3192 3194 32 - 3183 3185 3192 3194 33 3186 3185 3192 3193 1 - 3186 3185 3192 3193 2 3186 3185 3192 3193 3 - 3186 3185 3192 3194 4 3187 3185 3192 3193 4 - 3187 3185 3192 3194 8 3187 3185 3192 3194 34 - 3187 3185 3192 3194 35 3187 3185 3192 3194 36 - 3185 3187 3190 3191 147 3185 3187 3190 3191 148 - 3185 3187 3190 3191 149 3185 3187 3190 3191 150 - 3188 3187 3190 3191 42 3189 3187 3190 3191 42 - 3185 3192 3194 3195 5 3185 3192 3194 3196 5 - 3193 3192 3194 3195 6 3193 3192 3194 3195 7 - 3193 3192 3194 3196 5 3192 3194 3196 3197 4 - 3192 3194 3196 3198 8 3192 3194 3196 3198 9 - 3192 3194 3196 3198 10 3192 3194 3196 3198 7 - 3192 3194 3196 3212 8 3192 3194 3196 3212 11 - 3192 3194 3196 3212 12 3192 3194 3196 3212 13 - 3195 3194 3196 3197 4 3195 3194 3196 3198 4 - 3195 3194 3196 3212 4 3194 3196 3198 3199 14 - 3194 3196 3198 3200 14 3194 3196 3198 3201 47 - 3194 3196 3198 3201 48 3194 3196 3198 3201 49 - 3194 3196 3198 3201 50 3197 3196 3198 3199 14 - 3197 3196 3198 3200 14 3197 3196 3198 3201 14 - 3212 3196 3198 3199 14 3212 3196 3198 3200 14 - 3212 3196 3198 3201 51 3212 3196 3198 3201 48 - 3212 3196 3198 3201 52 3212 3196 3198 3201 53 - 3194 3196 3212 3213 4 3194 3196 3212 3214 8 - 3194 3196 3212 3214 31 3194 3196 3212 3214 32 - 3194 3196 3212 3214 33 3197 3196 3212 3213 1 - 3197 3196 3212 3213 2 3197 3196 3212 3213 3 - 3197 3196 3212 3214 4 3198 3196 3212 3213 4 - 3198 3196 3212 3214 8 3198 3196 3212 3214 34 - 3198 3196 3212 3214 35 3198 3196 3212 3214 36 - 3196 3198 3201 3202 54 3196 3198 3201 3202 23 - 3196 3198 3201 3202 55 3196 3198 3201 3202 13 - 3196 3198 3201 3210 54 3196 3198 3201 3210 23 - 3196 3198 3201 3210 55 3196 3198 3201 3210 13 - 3199 3198 3201 3202 4 3199 3198 3201 3210 4 - 3200 3198 3201 3202 4 3200 3198 3201 3210 4 - 3198 3201 3202 3203 56 3198 3201 3202 3204 56 - 3210 3201 3202 3203 56 3210 3201 3202 3204 56 - 3198 3201 3210 3208 56 3198 3201 3210 3211 56 - 3202 3201 3210 3208 56 3202 3201 3210 3211 56 - 3201 3202 3204 3205 56 3201 3202 3204 3206 56 - 3203 3202 3204 3205 56 3203 3202 3204 3206 56 - 3202 3204 3206 3207 56 3202 3204 3206 3208 56 - 3205 3204 3206 3207 56 3205 3204 3206 3208 56 - 3204 3206 3208 3209 56 3204 3206 3208 3210 56 - 3207 3206 3208 3209 56 3207 3206 3208 3210 56 - 3206 3208 3210 3201 56 3206 3208 3210 3211 56 - 3209 3208 3210 3201 56 3209 3208 3210 3211 56 - 3196 3212 3214 3215 5 3196 3212 3214 3216 5 - 3213 3212 3214 3215 6 3213 3212 3214 3215 7 - 3213 3212 3214 3216 5 3212 3214 3216 3217 4 - 3212 3214 3216 3218 4 3212 3214 3216 3219 8 - 3212 3214 3216 3219 11 3212 3214 3216 3219 12 - 3212 3214 3216 3219 13 3215 3214 3216 3217 4 - 3215 3214 3216 3218 4 3215 3214 3216 3219 4 - 3214 3216 3219 3220 4 3214 3216 3219 3221 8 - 3214 3216 3219 3221 31 3214 3216 3219 3221 32 - 3214 3216 3219 3221 33 3217 3216 3219 3220 1 - 3217 3216 3219 3220 2 3217 3216 3219 3220 3 - 3217 3216 3219 3221 4 3218 3216 3219 3220 1 - 3218 3216 3219 3220 2 3218 3216 3219 3220 3 - 3218 3216 3219 3221 4 3216 3219 3221 3222 5 - 3216 3219 3221 3223 5 3220 3219 3221 3222 6 - 3220 3219 3221 3222 7 3220 3219 3221 3223 5 - 3219 3221 3223 3224 4 3219 3221 3223 3225 8 - 3219 3221 3223 3225 9 3219 3221 3223 3225 10 - 3219 3221 3223 3225 7 3219 3221 3223 3235 8 - 3219 3221 3223 3235 11 3219 3221 3223 3235 12 - 3219 3221 3223 3235 13 3222 3221 3223 3224 4 - 3222 3221 3223 3225 4 3222 3221 3223 3235 4 - 3221 3223 3225 3226 14 3221 3223 3225 3227 15 - 3221 3223 3225 3227 16 3221 3223 3225 3227 17 - 3221 3223 3225 3227 18 3221 3223 3225 3231 15 - 3221 3223 3225 3231 16 3221 3223 3225 3231 17 - 3221 3223 3225 3231 18 3224 3223 3225 3226 14 - 3224 3223 3225 3227 14 3224 3223 3225 3231 14 - 3235 3223 3225 3226 14 3235 3223 3225 3227 25 - 3235 3223 3225 3227 16 3235 3223 3225 3227 26 - 3235 3223 3225 3227 27 3235 3223 3225 3231 25 - 3235 3223 3225 3231 16 3235 3223 3225 3231 26 - 3235 3223 3225 3231 27 3221 3223 3235 3236 4 - 3221 3223 3235 3237 8 3221 3223 3235 3237 31 - 3221 3223 3235 3237 32 3221 3223 3235 3237 33 - 3224 3223 3235 3236 1 3224 3223 3235 3236 2 - 3224 3223 3235 3236 3 3224 3223 3235 3237 4 - 3225 3223 3235 3236 4 3225 3223 3235 3237 8 - 3225 3223 3235 3237 34 3225 3223 3235 3237 35 - 3225 3223 3235 3237 36 3223 3225 3227 3228 37 - 3223 3225 3227 3229 37 3223 3225 3227 3230 37 - 3226 3225 3227 3228 46 3226 3225 3227 3229 46 - 3226 3225 3227 3230 46 3231 3225 3227 3228 37 - 3231 3225 3227 3229 37 3231 3225 3227 3230 37 - 3223 3225 3231 3232 37 3223 3225 3231 3233 37 - 3223 3225 3231 3234 37 3226 3225 3231 3232 46 - 3226 3225 3231 3233 46 3226 3225 3231 3234 46 - 3227 3225 3231 3232 37 3227 3225 3231 3233 37 - 3227 3225 3231 3234 37 3223 3235 3237 3238 5 - 3223 3235 3237 3239 5 3236 3235 3237 3238 6 - 3236 3235 3237 3238 7 3236 3235 3237 3239 5 - 3235 3237 3239 3240 4 3235 3237 3239 3241 8 - 3235 3237 3239 3241 9 3235 3237 3239 3241 10 - 3235 3237 3239 3241 7 3235 3237 3239 3249 8 - 3235 3237 3239 3249 11 3235 3237 3239 3249 12 - 3235 3237 3239 3249 13 3238 3237 3239 3240 4 - 3238 3237 3239 3241 4 3238 3237 3239 3249 4 - 3237 3239 3241 3242 14 3237 3239 3241 3243 15 - 3237 3239 3241 3243 16 3237 3239 3241 3243 17 - 3237 3239 3241 3243 18 3237 3239 3241 3247 19 - 3237 3239 3241 3247 20 3237 3239 3241 3247 21 - 3237 3239 3241 3247 22 3240 3239 3241 3242 14 - 3240 3239 3241 3243 14 3240 3239 3241 3247 23 - 3240 3239 3241 3247 24 3249 3239 3241 3242 14 - 3249 3239 3241 3243 25 3249 3239 3241 3243 16 - 3249 3239 3241 3243 26 3249 3239 3241 3243 27 - 3249 3239 3241 3247 28 3249 3239 3241 3247 20 - 3249 3239 3241 3247 29 3249 3239 3241 3247 30 - 3237 3239 3249 3250 4 3237 3239 3249 3251 8 - 3237 3239 3249 3251 31 3237 3239 3249 3251 32 - 3237 3239 3249 3251 33 3240 3239 3249 3250 1 - 3240 3239 3249 3250 2 3240 3239 3249 3250 3 - 3240 3239 3249 3251 4 3241 3239 3249 3250 4 - 3241 3239 3249 3251 8 3241 3239 3249 3251 34 - 3241 3239 3249 3251 35 3241 3239 3249 3251 36 - 3239 3241 3243 3244 37 3239 3241 3243 3245 37 - 3239 3241 3243 3246 37 3242 3241 3243 3244 14 - 3242 3241 3243 3245 14 3242 3241 3243 3246 14 - 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3325 3327 3329 3330 14 3325 3327 3329 3331 14 - 3325 3327 3329 3332 80 3325 3327 3329 3332 81 - 3325 3327 3329 3332 82 3325 3327 3329 3332 83 - 3328 3327 3329 3330 14 3328 3327 3329 3331 14 - 3328 3327 3329 3332 14 3342 3327 3329 3330 14 - 3342 3327 3329 3331 14 3342 3327 3329 3332 84 - 3342 3327 3329 3332 81 3342 3327 3329 3332 85 - 3342 3327 3329 3332 86 3325 3327 3342 3343 4 - 3325 3327 3342 3344 8 3325 3327 3342 3344 31 - 3325 3327 3342 3344 32 3325 3327 3342 3344 33 - 3328 3327 3342 3343 1 3328 3327 3342 3343 2 - 3328 3327 3342 3343 3 3328 3327 3342 3344 4 - 3329 3327 3342 3343 4 3329 3327 3342 3344 8 - 3329 3327 3342 3344 34 3329 3327 3342 3344 35 - 3329 3327 3342 3344 36 3327 3329 3332 3333 37 - 3327 3329 3332 3334 87 3327 3329 3332 3334 88 - 3327 3329 3332 3334 89 3327 3329 3332 3334 90 - 3327 3329 3332 3338 87 3327 3329 3332 3338 88 - 3327 3329 3332 3338 89 3327 3329 3332 3338 90 - 3330 3329 3332 3333 46 3330 3329 3332 3334 37 - 3330 3329 3332 3338 37 3331 3329 3332 3333 46 - 3331 3329 3332 3334 37 3331 3329 3332 3338 37 - 3329 3332 3334 3335 37 3329 3332 3334 3336 37 - 3329 3332 3334 3337 37 3333 3332 3334 3335 46 - 3333 3332 3334 3336 46 3333 3332 3334 3337 46 - 3338 3332 3334 3335 37 3338 3332 3334 3336 37 - 3338 3332 3334 3337 37 3329 3332 3338 3339 37 - 3329 3332 3338 3340 37 3329 3332 3338 3341 37 - 3333 3332 3338 3339 46 3333 3332 3338 3340 46 - 3333 3332 3338 3341 46 3334 3332 3338 3339 37 - 3334 3332 3338 3340 37 3334 3332 3338 3341 37 - 3327 3342 3344 3345 5 3327 3342 3344 3346 5 - 3343 3342 3344 3345 6 3343 3342 3344 3345 7 - 3343 3342 3344 3346 5 3342 3344 3346 3347 4 - 3342 3344 3346 3348 8 3342 3344 3346 3348 9 - 3342 3344 3346 3348 10 3342 3344 3346 3348 7 - 3342 3344 3346 3356 8 3342 3344 3346 3356 11 - 3342 3344 3346 3356 12 3342 3344 3346 3356 13 - 3345 3344 3346 3347 4 3345 3344 3346 3348 4 - 3345 3344 3346 3356 4 3344 3346 3348 3349 14 - 3344 3346 3348 3350 15 3344 3346 3348 3350 16 - 3344 3346 3348 3350 17 3344 3346 3348 3350 18 - 3344 3346 3348 3354 19 3344 3346 3348 3354 20 - 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4098 4087 4089 4092 127 4098 4087 4089 4092 128 - 4085 4087 4098 4099 4 4085 4087 4098 4100 8 - 4085 4087 4098 4100 31 4085 4087 4098 4100 32 - 4085 4087 4098 4100 33 4088 4087 4098 4099 1 - 4088 4087 4098 4099 2 4088 4087 4098 4099 3 - 4088 4087 4098 4100 4 4089 4087 4098 4099 4 - 4089 4087 4098 4100 8 4089 4087 4098 4100 34 - 4089 4087 4098 4100 35 4089 4087 4098 4100 36 - 4087 4089 4092 4093 37 4087 4089 4092 4094 37 - 4087 4089 4092 4095 129 4087 4089 4092 4095 130 - 4087 4089 4092 4095 131 4087 4089 4092 4095 132 - 4090 4089 4092 4093 46 4090 4089 4092 4094 46 - 4090 4089 4092 4095 14 4091 4089 4092 4093 46 - 4091 4089 4092 4094 46 4091 4089 4092 4095 14 - 4089 4092 4095 4096 133 4089 4092 4095 4096 134 - 4089 4092 4095 4097 133 4089 4092 4095 4097 134 - 4093 4092 4095 4096 116 4093 4092 4095 4097 116 - 4094 4092 4095 4096 116 4094 4092 4095 4097 116 - 4087 4098 4100 4101 5 4087 4098 4100 4102 5 - 4099 4098 4100 4101 6 4099 4098 4100 4101 7 - 4099 4098 4100 4102 5 4098 4100 4102 4103 4 - 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4104 4102 4114 4116 35 4104 4102 4114 4116 36 - 4102 4104 4106 4107 37 4102 4104 4106 4108 37 - 4102 4104 4106 4109 37 4105 4104 4106 4107 46 - 4105 4104 4106 4108 46 4105 4104 4106 4109 46 - 4110 4104 4106 4107 37 4110 4104 4106 4108 37 - 4110 4104 4106 4109 37 4102 4104 4110 4111 37 - 4102 4104 4110 4112 37 4102 4104 4110 4113 37 - 4105 4104 4110 4111 46 4105 4104 4110 4112 46 - 4105 4104 4110 4113 46 4106 4104 4110 4111 37 - 4106 4104 4110 4112 37 4106 4104 4110 4113 37 - 4102 4114 4116 4117 5 4102 4114 4116 4118 5 - 4115 4114 4116 4117 6 4115 4114 4116 4117 7 - 4115 4114 4116 4118 5 4114 4116 4118 4119 4 - 4114 4116 4118 4120 8 4114 4116 4118 4120 9 - 4114 4116 4118 4120 10 4114 4116 4118 4120 7 - 4114 4116 4118 4135 8 4114 4116 4118 4135 11 - 4114 4116 4118 4135 12 4114 4116 4118 4135 13 - 4117 4116 4118 4119 4 4117 4116 4118 4120 4 - 4117 4116 4118 4135 4 4116 4118 4120 4121 14 - 4116 4118 4120 4122 14 4116 4118 4120 4123 47 - 4116 4118 4120 4123 48 4116 4118 4120 4123 49 - 4116 4118 4120 4123 50 4119 4118 4120 4121 14 - 4119 4118 4120 4122 14 4119 4118 4120 4123 14 - 4135 4118 4120 4121 14 4135 4118 4120 4122 14 - 4135 4118 4120 4123 51 4135 4118 4120 4123 48 - 4135 4118 4120 4123 52 4135 4118 4120 4123 53 - 4116 4118 4135 4136 4 4116 4118 4135 4137 8 - 4116 4118 4135 4137 31 4116 4118 4135 4137 32 - 4116 4118 4135 4137 33 4119 4118 4135 4136 1 - 4119 4118 4135 4136 2 4119 4118 4135 4136 3 - 4119 4118 4135 4137 4 4120 4118 4135 4136 4 - 4120 4118 4135 4137 8 4120 4118 4135 4137 34 - 4120 4118 4135 4137 35 4120 4118 4135 4137 36 - 4118 4120 4123 4124 54 4118 4120 4123 4124 23 - 4118 4120 4123 4124 55 4118 4120 4123 4124 13 - 4118 4120 4123 4133 54 4118 4120 4123 4133 23 - 4118 4120 4123 4133 55 4118 4120 4123 4133 13 - 4121 4120 4123 4124 4 4121 4120 4123 4133 4 - 4122 4120 4123 4124 4 4122 4120 4123 4133 4 - 4120 4123 4124 4125 56 4120 4123 4124 4126 56 - 4133 4123 4124 4125 56 4133 4123 4124 4126 56 - 4120 4123 4133 4131 56 4120 4123 4133 4134 56 - 4124 4123 4133 4131 56 4124 4123 4133 4134 56 - 4123 4124 4126 4127 56 4123 4124 4126 4128 56 - 4125 4124 4126 4127 56 4125 4124 4126 4128 56 - 4124 4126 4128 4129 56 4124 4126 4128 4131 56 - 4127 4126 4128 4129 56 4127 4126 4128 4131 56 - 4126 4128 4129 4130 78 4126 4128 4129 4130 23 - 4126 4128 4129 4130 79 4126 4128 4129 4130 13 - 4131 4128 4129 4130 78 4131 4128 4129 4130 23 - 4131 4128 4129 4130 79 4131 4128 4129 4130 13 - 4126 4128 4131 4132 56 4126 4128 4131 4133 56 - 4129 4128 4131 4132 56 4129 4128 4131 4133 56 - 4128 4131 4133 4123 56 4128 4131 4133 4134 56 - 4132 4131 4133 4123 56 4132 4131 4133 4134 56 - 4118 4135 4137 4138 5 4118 4135 4137 4139 5 - 4136 4135 4137 4138 6 4136 4135 4137 4138 7 - 4136 4135 4137 4139 5 4135 4137 4139 4140 4 - 4135 4137 4139 4141 8 4135 4137 4139 4141 9 - 4135 4137 4139 4141 10 4135 4137 4139 4141 7 - 4135 4137 4139 4152 8 4135 4137 4139 4152 11 - 4135 4137 4139 4152 12 4135 4137 4139 4152 13 - 4138 4137 4139 4140 4 4138 4137 4139 4141 4 - 4138 4137 4139 4152 4 4137 4139 4141 4142 14 - 4137 4139 4141 4143 14 4137 4139 4141 4144 57 - 4137 4139 4141 4144 58 4137 4139 4141 4144 59 - 4137 4139 4141 4144 60 4140 4139 4141 4142 14 - 4140 4139 4141 4143 14 4140 4139 4141 4144 14 - 4152 4139 4141 4142 14 4152 4139 4141 4143 14 - 4152 4139 4141 4144 61 4152 4139 4141 4144 58 - 4152 4139 4141 4144 62 4152 4139 4141 4144 63 - 4137 4139 4152 4153 4 4137 4139 4152 4154 8 - 4137 4139 4152 4154 31 4137 4139 4152 4154 32 - 4137 4139 4152 4154 33 4140 4139 4152 4153 1 - 4140 4139 4152 4153 2 4140 4139 4152 4153 3 - 4140 4139 4152 4154 4 4141 4139 4152 4153 4 - 4141 4139 4152 4154 8 4141 4139 4152 4154 34 - 4141 4139 4152 4154 35 4141 4139 4152 4154 36 - 4139 4141 4144 4145 64 4139 4141 4144 4145 65 - 4139 4141 4144 4145 66 4139 4141 4144 4145 67 - 4139 4141 4144 4150 4 4142 4141 4144 4145 4 - 4142 4141 4144 4150 4 4143 4141 4144 4145 4 - 4143 4141 4144 4150 4 4141 4144 4145 4146 68 - 4150 4144 4145 4146 68 4141 4144 4150 4148 69 - 4141 4144 4150 4151 69 4145 4144 4150 4148 69 - 4145 4144 4150 4151 69 4144 4145 4146 4147 70 - 4144 4145 4146 4148 70 4145 4146 4148 4149 71 - 4145 4146 4148 4150 71 4147 4146 4148 4149 71 - 4147 4146 4148 4150 71 4146 4148 4150 4144 72 - 4146 4148 4150 4151 72 4149 4148 4150 4144 72 - 4149 4148 4150 4151 72 4139 4152 4154 4155 5 - 4139 4152 4154 4156 5 4153 4152 4154 4155 6 - 4153 4152 4154 4155 7 4153 4152 4154 4156 5 - 4152 4154 4156 4157 4 4152 4154 4156 4158 8 - 4152 4154 4156 4158 9 4152 4154 4156 4158 10 - 4152 4154 4156 4158 7 4152 4154 4156 4171 8 - 4152 4154 4156 4171 11 4152 4154 4156 4171 12 - 4152 4154 4156 4171 13 4155 4154 4156 4157 4 - 4155 4154 4156 4158 4 4155 4154 4156 4171 4 - 4154 4156 4158 4159 14 4154 4156 4158 4160 14 - 4154 4156 4158 4161 80 4154 4156 4158 4161 81 - 4154 4156 4158 4161 82 4154 4156 4158 4161 83 - 4157 4156 4158 4159 14 4157 4156 4158 4160 14 - 4157 4156 4158 4161 14 4171 4156 4158 4159 14 - 4171 4156 4158 4160 14 4171 4156 4158 4161 84 - 4171 4156 4158 4161 81 4171 4156 4158 4161 85 - 4171 4156 4158 4161 86 4154 4156 4171 4172 4 - 4154 4156 4171 4173 8 4154 4156 4171 4173 31 - 4154 4156 4171 4173 32 4154 4156 4171 4173 33 - 4157 4156 4171 4172 1 4157 4156 4171 4172 2 - 4157 4156 4171 4172 3 4157 4156 4171 4173 4 - 4158 4156 4171 4172 4 4158 4156 4171 4173 8 - 4158 4156 4171 4173 34 4158 4156 4171 4173 35 - 4158 4156 4171 4173 36 4156 4158 4161 4162 37 - 4156 4158 4161 4163 87 4156 4158 4161 4163 88 - 4156 4158 4161 4163 89 4156 4158 4161 4163 90 - 4156 4158 4161 4167 87 4156 4158 4161 4167 88 - 4156 4158 4161 4167 89 4156 4158 4161 4167 90 - 4159 4158 4161 4162 46 4159 4158 4161 4163 37 - 4159 4158 4161 4167 37 4160 4158 4161 4162 46 - 4160 4158 4161 4163 37 4160 4158 4161 4167 37 - 4158 4161 4163 4164 37 4158 4161 4163 4165 37 - 4158 4161 4163 4166 37 4162 4161 4163 4164 46 - 4162 4161 4163 4165 46 4162 4161 4163 4166 46 - 4167 4161 4163 4164 37 4167 4161 4163 4165 37 - 4167 4161 4163 4166 37 4158 4161 4167 4168 37 - 4158 4161 4167 4169 37 4158 4161 4167 4170 37 - 4162 4161 4167 4168 46 4162 4161 4167 4169 46 - 4162 4161 4167 4170 46 4163 4161 4167 4168 37 - 4163 4161 4167 4169 37 4163 4161 4167 4170 37 - 4156 4171 4173 4174 5 4156 4171 4173 4175 5 - 4172 4171 4173 4174 6 4172 4171 4173 4174 7 - 4172 4171 4173 4175 5 4171 4173 4175 4176 4 - 4171 4173 4175 4177 8 4171 4173 4175 4177 9 - 4171 4173 4175 4177 10 4171 4173 4175 4177 7 - 4171 4173 4175 4188 8 4171 4173 4175 4188 11 - 4171 4173 4175 4188 12 4171 4173 4175 4188 13 - 4174 4173 4175 4176 4 4174 4173 4175 4177 4 - 4174 4173 4175 4188 4 4173 4175 4177 4178 14 - 4173 4175 4177 4179 14 4173 4175 4177 4180 123 - 4173 4175 4177 4180 81 4173 4175 4177 4180 124 - 4173 4175 4177 4180 125 4176 4175 4177 4178 14 - 4176 4175 4177 4179 14 4176 4175 4177 4180 14 - 4188 4175 4177 4178 14 4188 4175 4177 4179 14 - 4188 4175 4177 4180 126 4188 4175 4177 4180 81 - 4188 4175 4177 4180 127 4188 4175 4177 4180 128 - 4173 4175 4188 4189 4 4173 4175 4188 4190 8 - 4173 4175 4188 4190 31 4173 4175 4188 4190 32 - 4173 4175 4188 4190 33 4176 4175 4188 4189 1 - 4176 4175 4188 4189 2 4176 4175 4188 4189 3 - 4176 4175 4188 4190 4 4177 4175 4188 4189 4 - 4177 4175 4188 4190 8 4177 4175 4188 4190 34 - 4177 4175 4188 4190 35 4177 4175 4188 4190 36 - 4175 4177 4180 4181 14 4175 4177 4180 4182 14 - 4175 4177 4180 4183 168 4175 4177 4180 4183 169 - 4175 4177 4180 4183 170 4175 4177 4180 4183 171 - 4178 4177 4180 4181 14 4178 4177 4180 4182 14 - 4178 4177 4180 4183 14 4179 4177 4180 4181 14 - 4179 4177 4180 4182 14 4179 4177 4180 4183 14 - 4177 4180 4183 4184 172 4177 4180 4183 4184 173 - 4177 4180 4183 4184 174 4177 4180 4183 4184 175 - 4181 4180 4183 4184 176 4182 4180 4183 4184 176 - 4180 4183 4184 4185 176 4180 4183 4184 4186 176 - 4180 4183 4184 4187 176 4175 4188 4190 4191 5 - 4175 4188 4190 4192 5 4189 4188 4190 4191 6 - 4189 4188 4190 4191 7 4189 4188 4190 4192 5 - 4188 4190 4192 4193 4 4188 4190 4192 4194 8 - 4188 4190 4192 4194 9 4188 4190 4192 4194 10 - 4188 4190 4192 4194 7 4188 4190 4192 4210 8 - 4188 4190 4192 4210 11 4188 4190 4192 4210 12 - 4188 4190 4192 4210 13 4191 4190 4192 4193 4 - 4191 4190 4192 4194 4 4191 4190 4192 4210 4 - 4190 4192 4194 4195 14 4190 4192 4194 4196 14 - 4190 4192 4194 4197 14 4193 4192 4194 4195 14 - 4193 4192 4194 4196 14 4193 4192 4194 4197 14 - 4210 4192 4194 4195 14 4210 4192 4194 4196 14 - 4210 4192 4194 4197 14 4190 4192 4210 4211 4 - 4190 4192 4210 4212 8 4190 4192 4210 4212 31 - 4190 4192 4210 4212 32 4190 4192 4210 4212 33 - 4193 4192 4210 4211 1 4193 4192 4210 4211 2 - 4193 4192 4210 4211 3 4193 4192 4210 4212 4 - 4194 4192 4210 4211 4 4194 4192 4210 4212 8 - 4194 4192 4210 4212 34 4194 4192 4210 4212 35 - 4194 4192 4210 4212 36 4192 4194 4197 4198 37 - 4192 4194 4197 4199 37 4192 4194 4197 4200 73 - 4192 4194 4197 4200 74 4192 4194 4197 4200 75 - 4195 4194 4197 4198 46 4195 4194 4197 4199 46 - 4195 4194 4197 4200 37 4196 4194 4197 4198 46 - 4196 4194 4197 4199 46 4196 4194 4197 4200 37 - 4194 4197 4200 4201 37 4194 4197 4200 4202 37 - 4194 4197 4200 4203 73 4194 4197 4200 4203 74 - 4194 4197 4200 4203 75 4198 4197 4200 4201 46 - 4198 4197 4200 4202 46 4198 4197 4200 4203 37 - 4199 4197 4200 4201 46 4199 4197 4200 4202 46 - 4199 4197 4200 4203 37 4197 4200 4203 4204 14 - 4197 4200 4203 4205 14 4197 4200 4203 4206 14 - 4201 4200 4203 4204 14 4201 4200 4203 4205 14 - 4201 4200 4203 4206 14 4202 4200 4203 4204 14 - 4202 4200 4203 4205 14 4202 4200 4203 4206 14 - 4200 4203 4206 4207 14 4200 4203 4206 4208 14 - 4200 4203 4206 4209 14 4204 4203 4206 4207 14 - 4204 4203 4206 4208 14 4204 4203 4206 4209 14 - 4205 4203 4206 4207 14 4205 4203 4206 4208 14 - 4205 4203 4206 4209 14 4192 4210 4212 4213 5 - 4192 4210 4212 4214 5 4211 4210 4212 4213 6 - 4211 4210 4212 4213 7 4211 4210 4212 4214 5 - 4210 4212 4214 4215 4 4210 4212 4214 4216 8 - 4210 4212 4214 4216 9 4210 4212 4214 4216 10 - 4210 4212 4214 4216 7 4210 4212 4214 4224 8 - 4210 4212 4214 4224 11 4210 4212 4214 4224 12 - 4210 4212 4214 4224 13 4213 4212 4214 4215 4 - 4213 4212 4214 4216 4 4213 4212 4214 4224 4 - 4212 4214 4216 4217 14 4212 4214 4216 4218 14 - 4212 4214 4216 4219 105 4212 4214 4216 4219 106 - 4212 4214 4216 4219 107 4212 4214 4216 4219 108 - 4215 4214 4216 4217 14 4215 4214 4216 4218 14 - 4215 4214 4216 4219 14 4224 4214 4216 4217 14 - 4224 4214 4216 4218 14 4224 4214 4216 4219 109 - 4224 4214 4216 4219 106 4224 4214 4216 4219 110 - 4224 4214 4216 4219 111 4212 4214 4224 4225 4 - 4212 4214 4224 4226 8 4212 4214 4224 4226 31 - 4212 4214 4224 4226 32 4212 4214 4224 4226 33 - 4215 4214 4224 4225 1 4215 4214 4224 4225 2 - 4215 4214 4224 4225 3 4215 4214 4224 4226 4 - 4216 4214 4224 4225 4 4216 4214 4224 4226 8 - 4216 4214 4224 4226 34 4216 4214 4224 4226 35 - 4216 4214 4224 4226 36 4214 4216 4219 4220 13 - 4214 4216 4219 4221 164 4214 4216 4219 4221 165 - 4214 4216 4219 4221 166 4214 4216 4219 4221 167 - 4217 4216 4219 4220 1 4217 4216 4219 4220 2 - 4217 4216 4219 4220 3 4217 4216 4219 4221 116 - 4218 4216 4219 4220 1 4218 4216 4219 4220 2 - 4218 4216 4219 4220 3 4218 4216 4219 4221 116 - 4216 4219 4221 4222 5 4216 4219 4221 4223 5 - 4220 4219 4221 4222 6 4220 4219 4221 4222 7 - 4220 4219 4221 4223 6 4220 4219 4221 4223 7 - 4214 4224 4226 4227 5 4214 4224 4226 4228 5 - 4225 4224 4226 4227 6 4225 4224 4226 4227 7 - 4225 4224 4226 4228 5 4224 4226 4228 4229 4 - 4224 4226 4228 4230 8 4224 4226 4228 4230 9 - 4224 4226 4228 4230 10 4224 4226 4228 4230 7 - 4224 4226 4228 4235 8 4224 4226 4228 4235 11 - 4224 4226 4228 4235 12 4224 4226 4228 4235 13 - 4227 4226 4228 4229 4 4227 4226 4228 4230 4 - 4227 4226 4228 4235 4 4226 4228 4230 4231 14 - 4226 4228 4230 4232 14 4226 4228 4230 4233 151 - 4226 4228 4230 4233 152 4226 4228 4230 4233 153 - 4226 4228 4230 4233 154 4229 4228 4230 4231 14 - 4229 4228 4230 4232 14 4229 4228 4230 4233 14 - 4235 4228 4230 4231 14 4235 4228 4230 4232 14 - 4235 4228 4230 4233 155 4235 4228 4230 4233 152 - 4235 4228 4230 4233 156 4235 4228 4230 4233 157 - 4226 4228 4235 4236 4 4226 4228 4235 4237 8 - 4226 4228 4235 4237 31 4226 4228 4235 4237 32 - 4226 4228 4235 4237 33 4229 4228 4235 4236 1 - 4229 4228 4235 4236 2 4229 4228 4235 4236 3 - 4229 4228 4235 4237 4 4230 4228 4235 4236 4 - 4230 4228 4235 4237 8 4230 4228 4235 4237 34 - 4230 4228 4235 4237 35 4230 4228 4235 4237 36 - 4228 4230 4233 4234 158 4228 4230 4233 4234 159 - 4228 4230 4233 4234 160 4228 4230 4233 4234 161 - 4231 4230 4233 4234 162 4232 4230 4233 4234 162 - 4228 4235 4237 4238 5 4228 4235 4237 4239 5 - 4236 4235 4237 4238 6 4236 4235 4237 4238 7 - 4236 4235 4237 4239 5 4235 4237 4239 4240 4 - 4235 4237 4239 4241 8 4235 4237 4239 4241 9 - 4235 4237 4239 4241 10 4235 4237 4239 4241 7 - 4235 4237 4239 4259 8 4235 4237 4239 4259 11 - 4235 4237 4239 4259 12 4235 4237 4239 4259 13 - 4238 4237 4239 4240 4 4238 4237 4239 4241 4 - 4238 4237 4239 4259 4 4237 4239 4241 4242 14 - 4237 4239 4241 4243 14 4237 4239 4241 4244 185 - 4237 4239 4241 4244 186 4237 4239 4241 4244 187 - 4237 4239 4241 4244 188 4240 4239 4241 4242 14 - 4240 4239 4241 4243 14 4240 4239 4241 4244 14 - 4259 4239 4241 4242 14 4259 4239 4241 4243 14 - 4259 4239 4241 4244 189 4259 4239 4241 4244 186 - 4259 4239 4241 4244 190 4259 4239 4241 4244 191 - 4237 4239 4259 4260 4 4237 4239 4259 4261 8 - 4237 4239 4259 4261 31 4237 4239 4259 4261 32 - 4237 4239 4259 4261 33 4240 4239 4259 4260 1 - 4240 4239 4259 4260 2 4240 4239 4259 4260 3 - 4240 4239 4259 4261 4 4241 4239 4259 4260 4 - 4241 4239 4259 4261 8 4241 4239 4259 4261 34 - 4241 4239 4259 4261 35 4241 4239 4259 4261 36 - 4239 4241 4244 4245 8 4239 4241 4244 4245 23 - 4239 4241 4244 4245 2 4239 4241 4244 4245 13 - 4239 4241 4244 4258 192 4239 4241 4244 4258 193 - 4239 4241 4244 4258 194 4239 4241 4244 4258 195 - 4242 4241 4244 4245 4 4242 4241 4244 4258 4 - 4243 4241 4244 4245 4 4243 4241 4244 4258 4 - 4241 4244 4245 4246 196 4241 4244 4245 4247 196 - 4258 4244 4245 4246 196 4258 4244 4245 4247 196 - 4241 4244 4258 4249 197 4241 4244 4258 4256 197 - 4245 4244 4258 4249 197 4245 4244 4258 4256 197 - 4244 4245 4247 4248 72 4244 4245 4247 4249 72 - 4246 4245 4247 4248 72 4246 4245 4247 4249 72 - 4245 4247 4249 4250 198 4245 4247 4249 4258 198 - 4248 4247 4249 4250 198 4248 4247 4249 4258 198 - 4247 4249 4250 4251 56 4247 4249 4250 4252 56 - 4258 4249 4250 4251 56 4258 4249 4250 4252 56 - 4247 4249 4258 4244 199 4247 4249 4258 4256 199 - 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4591 4593 4596 4602 202 4591 4593 4596 4602 203 - 4591 4593 4596 4602 204 4594 4593 4596 4597 4 - 4594 4593 4596 4602 4 4595 4593 4596 4597 4 - 4595 4593 4596 4602 4 4593 4596 4597 4598 139 - 4593 4596 4597 4599 139 4602 4596 4597 4598 139 - 4602 4596 4597 4599 139 4593 4596 4602 4601 205 - 4593 4596 4602 4603 205 4597 4596 4602 4601 205 - 4597 4596 4602 4603 205 4596 4597 4599 4600 71 - 4596 4597 4599 4601 71 4598 4597 4599 4600 71 - 4598 4597 4599 4601 71 4597 4599 4601 4602 70 - 4600 4599 4601 4602 70 4599 4601 4602 4596 68 - 4599 4601 4602 4603 68 4591 4604 4606 4607 5 - 4591 4604 4606 4608 5 4605 4604 4606 4607 6 - 4605 4604 4606 4607 7 4605 4604 4606 4608 5 - 4604 4606 4608 4609 4 4604 4606 4608 4610 8 - 4604 4606 4608 4610 9 4604 4606 4608 4610 10 - 4604 4606 4608 4610 7 4604 4606 4608 4619 8 - 4604 4606 4608 4619 11 4604 4606 4608 4619 12 - 4604 4606 4608 4619 13 4607 4606 4608 4609 4 - 4607 4606 4608 4610 4 4607 4606 4608 4619 4 - 4606 4608 4610 4611 14 4606 4608 4610 4612 14 - 4606 4608 4610 4613 123 4606 4608 4610 4613 81 - 4606 4608 4610 4613 124 4606 4608 4610 4613 125 - 4609 4608 4610 4611 14 4609 4608 4610 4612 14 - 4609 4608 4610 4613 14 4619 4608 4610 4611 14 - 4619 4608 4610 4612 14 4619 4608 4610 4613 126 - 4619 4608 4610 4613 81 4619 4608 4610 4613 127 - 4619 4608 4610 4613 128 4606 4608 4619 4620 4 - 4606 4608 4619 4621 8 4606 4608 4619 4621 31 - 4606 4608 4619 4621 32 4606 4608 4619 4621 33 - 4609 4608 4619 4620 1 4609 4608 4619 4620 2 - 4609 4608 4619 4620 3 4609 4608 4619 4621 4 - 4610 4608 4619 4620 4 4610 4608 4619 4621 8 - 4610 4608 4619 4621 34 4610 4608 4619 4621 35 - 4610 4608 4619 4621 36 4608 4610 4613 4614 37 - 4608 4610 4613 4615 37 4608 4610 4613 4616 129 - 4608 4610 4613 4616 130 4608 4610 4613 4616 131 - 4608 4610 4613 4616 132 4611 4610 4613 4614 46 - 4611 4610 4613 4615 46 4611 4610 4613 4616 14 - 4612 4610 4613 4614 46 4612 4610 4613 4615 46 - 4612 4610 4613 4616 14 4610 4613 4616 4617 133 - 4610 4613 4616 4617 134 4610 4613 4616 4618 133 - 4610 4613 4616 4618 134 4614 4613 4616 4617 116 - 4614 4613 4616 4618 116 4615 4613 4616 4617 116 - 4615 4613 4616 4618 116 4608 4619 4621 4622 5 - 4608 4619 4621 4623 5 4620 4619 4621 4622 6 - 4620 4619 4621 4622 7 4620 4619 4621 4623 5 - 4619 4621 4623 4624 4 4619 4621 4623 4625 8 - 4619 4621 4623 4625 9 4619 4621 4623 4625 10 - 4619 4621 4623 4625 7 4619 4621 4623 4641 8 - 4619 4621 4623 4641 11 4619 4621 4623 4641 12 - 4619 4621 4623 4641 13 4622 4621 4623 4624 4 - 4622 4621 4623 4625 4 4622 4621 4623 4641 4 - 4621 4623 4625 4626 14 4621 4623 4625 4627 14 - 4621 4623 4625 4628 14 4624 4623 4625 4626 14 - 4624 4623 4625 4627 14 4624 4623 4625 4628 14 - 4641 4623 4625 4626 14 4641 4623 4625 4627 14 - 4641 4623 4625 4628 14 4621 4623 4641 4642 4 - 4621 4623 4641 4643 8 4621 4623 4641 4643 31 - 4621 4623 4641 4643 32 4621 4623 4641 4643 33 - 4624 4623 4641 4642 1 4624 4623 4641 4642 2 - 4624 4623 4641 4642 3 4624 4623 4641 4643 4 - 4625 4623 4641 4642 4 4625 4623 4641 4643 8 - 4625 4623 4641 4643 34 4625 4623 4641 4643 35 - 4625 4623 4641 4643 36 4623 4625 4628 4629 37 - 4623 4625 4628 4630 37 4623 4625 4628 4631 73 - 4623 4625 4628 4631 74 4623 4625 4628 4631 75 - 4626 4625 4628 4629 46 4626 4625 4628 4630 46 - 4626 4625 4628 4631 37 4627 4625 4628 4629 46 - 4627 4625 4628 4630 46 4627 4625 4628 4631 37 - 4625 4628 4631 4632 37 4625 4628 4631 4633 37 - 4625 4628 4631 4634 73 4625 4628 4631 4634 74 - 4625 4628 4631 4634 75 4629 4628 4631 4632 46 - 4629 4628 4631 4633 46 4629 4628 4631 4634 37 - 4630 4628 4631 4632 46 4630 4628 4631 4633 46 - 4630 4628 4631 4634 37 4628 4631 4634 4635 14 - 4628 4631 4634 4636 14 4628 4631 4634 4637 14 - 4632 4631 4634 4635 14 4632 4631 4634 4636 14 - 4632 4631 4634 4637 14 4633 4631 4634 4635 14 - 4633 4631 4634 4636 14 4633 4631 4634 4637 14 - 4631 4634 4637 4638 14 4631 4634 4637 4639 14 - 4631 4634 4637 4640 14 4635 4634 4637 4638 14 - 4635 4634 4637 4639 14 4635 4634 4637 4640 14 - 4636 4634 4637 4638 14 4636 4634 4637 4639 14 - 4636 4634 4637 4640 14 4623 4641 4643 4644 5 - 4623 4641 4643 4645 5 4642 4641 4643 4644 6 - 4642 4641 4643 4644 7 4642 4641 4643 4645 5 - 4641 4643 4645 4646 4 4641 4643 4645 4647 8 - 4641 4643 4645 4647 9 4641 4643 4645 4647 10 - 4641 4643 4645 4647 7 4641 4643 4645 4662 8 - 4641 4643 4645 4662 11 4641 4643 4645 4662 12 - 4641 4643 4645 4662 13 4644 4643 4645 4646 4 - 4644 4643 4645 4647 4 4644 4643 4645 4662 4 - 4643 4645 4647 4648 14 4643 4645 4647 4649 14 - 4643 4645 4647 4650 47 4643 4645 4647 4650 48 - 4643 4645 4647 4650 49 4643 4645 4647 4650 50 - 4646 4645 4647 4648 14 4646 4645 4647 4649 14 - 4646 4645 4647 4650 14 4662 4645 4647 4648 14 - 4662 4645 4647 4649 14 4662 4645 4647 4650 51 - 4662 4645 4647 4650 48 4662 4645 4647 4650 52 - 4662 4645 4647 4650 53 4643 4645 4662 4663 4 - 4643 4645 4662 4664 8 4643 4645 4662 4664 31 - 4643 4645 4662 4664 32 4643 4645 4662 4664 33 - 4646 4645 4662 4663 1 4646 4645 4662 4663 2 - 4646 4645 4662 4663 3 4646 4645 4662 4664 4 - 4647 4645 4662 4663 4 4647 4645 4662 4664 8 - 4647 4645 4662 4664 34 4647 4645 4662 4664 35 - 4647 4645 4662 4664 36 4645 4647 4650 4651 54 - 4645 4647 4650 4651 23 4645 4647 4650 4651 55 - 4645 4647 4650 4651 13 4645 4647 4650 4660 54 - 4645 4647 4650 4660 23 4645 4647 4650 4660 55 - 4645 4647 4650 4660 13 4648 4647 4650 4651 4 - 4648 4647 4650 4660 4 4649 4647 4650 4651 4 - 4649 4647 4650 4660 4 4647 4650 4651 4652 56 - 4647 4650 4651 4653 56 4660 4650 4651 4652 56 - 4660 4650 4651 4653 56 4647 4650 4660 4658 56 - 4647 4650 4660 4661 56 4651 4650 4660 4658 56 - 4651 4650 4660 4661 56 4650 4651 4653 4654 56 - 4650 4651 4653 4655 56 4652 4651 4653 4654 56 - 4652 4651 4653 4655 56 4651 4653 4655 4656 56 - 4651 4653 4655 4658 56 4654 4653 4655 4656 56 - 4654 4653 4655 4658 56 4653 4655 4656 4657 78 - 4653 4655 4656 4657 23 4653 4655 4656 4657 79 - 4653 4655 4656 4657 13 4658 4655 4656 4657 78 - 4658 4655 4656 4657 23 4658 4655 4656 4657 79 - 4658 4655 4656 4657 13 4653 4655 4658 4659 56 - 4653 4655 4658 4660 56 4656 4655 4658 4659 56 - 4656 4655 4658 4660 56 4655 4658 4660 4650 56 - 4655 4658 4660 4661 56 4659 4658 4660 4650 56 - 4659 4658 4660 4661 56 4645 4662 4664 4665 5 - 4645 4662 4664 4666 5 4663 4662 4664 4665 6 - 4663 4662 4664 4665 7 4663 4662 4664 4666 5 - 4662 4664 4666 4667 4 4662 4664 4666 4668 8 - 4662 4664 4666 4668 9 4662 4664 4666 4668 10 - 4662 4664 4666 4668 7 4662 4664 4666 4679 8 - 4662 4664 4666 4679 11 4662 4664 4666 4679 12 - 4662 4664 4666 4679 13 4665 4664 4666 4667 4 - 4665 4664 4666 4668 4 4665 4664 4666 4679 4 - 4664 4666 4668 4669 14 4664 4666 4668 4670 14 - 4664 4666 4668 4671 123 4664 4666 4668 4671 81 - 4664 4666 4668 4671 124 4664 4666 4668 4671 125 - 4667 4666 4668 4669 14 4667 4666 4668 4670 14 - 4667 4666 4668 4671 14 4679 4666 4668 4669 14 - 4679 4666 4668 4670 14 4679 4666 4668 4671 126 - 4679 4666 4668 4671 81 4679 4666 4668 4671 127 - 4679 4666 4668 4671 128 4664 4666 4679 4680 4 - 4664 4666 4679 4681 8 4664 4666 4679 4681 31 - 4664 4666 4679 4681 32 4664 4666 4679 4681 33 - 4667 4666 4679 4680 1 4667 4666 4679 4680 2 - 4667 4666 4679 4680 3 4667 4666 4679 4681 4 - 4668 4666 4679 4680 4 4668 4666 4679 4681 8 - 4668 4666 4679 4681 34 4668 4666 4679 4681 35 - 4668 4666 4679 4681 36 4666 4668 4671 4672 37 - 4666 4668 4671 4673 37 4666 4668 4671 4674 177 - 4666 4668 4671 4674 178 4666 4668 4671 4674 179 - 4666 4668 4671 4674 180 4669 4668 4671 4672 46 - 4669 4668 4671 4673 46 4669 4668 4671 4674 14 - 4670 4668 4671 4672 46 4670 4668 4671 4673 46 - 4670 4668 4671 4674 14 4668 4671 4674 4675 13 - 4668 4671 4674 4676 181 4668 4671 4674 4676 182 - 4668 4671 4674 4676 183 4668 4671 4674 4676 184 - 4672 4671 4674 4675 1 4672 4671 4674 4675 2 - 4672 4671 4674 4675 3 4672 4671 4674 4676 116 - 4673 4671 4674 4675 1 4673 4671 4674 4675 2 - 4673 4671 4674 4675 3 4673 4671 4674 4676 116 - 4671 4674 4676 4677 5 4671 4674 4676 4678 5 - 4675 4674 4676 4677 6 4675 4674 4676 4677 7 - 4675 4674 4676 4678 6 4675 4674 4676 4678 7 - 4666 4679 4681 4682 5 4666 4679 4681 4683 5 - 4680 4679 4681 4682 6 4680 4679 4681 4682 7 - 4680 4679 4681 4683 5 4679 4681 4683 4684 4 - 4679 4681 4683 4685 4 4679 4681 4683 4686 4 - 4682 4681 4683 4684 4 4682 4681 4683 4685 4 - 4682 4681 4683 4686 4 4691 4687 4688 4689 206 - 4691 4687 4688 4697 206 4694 4687 4688 4689 206 - 4694 4687 4688 4697 206 4688 4687 4691 4698 207 - 4688 4687 4691 4699 207 4694 4687 4691 4698 207 - 4694 4687 4691 4699 207 4688 4687 4694 4696 206 - 4688 4687 4694 4707 206 4691 4687 4694 4696 206 - 4691 4687 4694 4707 206 4687 4688 4689 4695 206 - 4687 4688 4689 4708 206 4697 4688 4689 4695 206 - 4697 4688 4689 4708 206 4688 4689 4695 4696 206 - 4688 4689 4695 4711 206 4708 4689 4695 4696 206 - 4708 4689 4695 4711 206 4699 4690 4692 4693 206 - 4699 4690 4692 4709 206 4702 4690 4692 4693 206 - 4702 4690 4692 4709 206 4692 4690 4699 4691 208 - 4692 4690 4699 4713 208 4702 4690 4699 4691 208 - 4702 4690 4699 4713 208 4692 4690 4702 4701 206 - 4692 4690 4702 4714 206 4699 4690 4702 4701 206 - 4699 4690 4702 4714 206 4687 4691 4699 4690 209 - 4687 4691 4699 4690 210 4687 4691 4699 4713 209 - 4687 4691 4699 4713 210 4698 4691 4699 4690 211 - 4698 4691 4699 4690 212 4698 4691 4699 4713 213 - 4698 4691 4699 4713 214 4690 4692 4693 4700 206 - 4690 4692 4693 4710 206 4709 4692 4693 4700 206 - 4709 4692 4693 4710 206 4692 4693 4700 4701 215 - 4710 4693 4700 4701 216 4687 4694 4696 4695 206 - 4687 4694 4696 4712 206 4707 4694 4696 4695 206 - 4707 4694 4696 4712 206 4689 4695 4696 4694 206 - 4689 4695 4696 4712 206 4711 4695 4696 4694 206 - 4711 4695 4696 4712 206 4693 4700 4701 4702 215 - 4693 4700 4701 4703 216 4700 4701 4702 4690 206 - 4700 4701 4702 4714 206 4703 4701 4702 4690 206 - 4703 4701 4702 4714 206 4700 4701 4703 4704 208 - 4700 4701 4703 4715 208 4702 4701 4703 4704 208 - 4702 4701 4703 4715 208 4701 4703 4704 4705 211 - 4701 4703 4704 4705 212 4701 4703 4704 4706 209 - 4701 4703 4704 4706 210 4715 4703 4704 4705 213 - 4715 4703 4704 4705 214 4715 4703 4704 4706 209 - 4715 4703 4704 4706 210 4703 4704 4706 4716 217 - 4703 4704 4706 4717 217 4703 4704 4706 4718 217 - 4705 4704 4706 4716 218 4705 4704 4706 4716 219 - 4705 4704 4706 4716 220 4705 4704 4706 4717 218 - 4705 4704 4706 4717 219 4705 4704 4706 4717 220 - 4705 4704 4706 4718 218 4705 4704 4706 4718 219 - 4705 4704 4706 4718 220 4723 4719 4720 4721 206 - 4723 4719 4720 4729 206 4726 4719 4720 4721 206 - 4726 4719 4720 4729 206 4720 4719 4723 4730 207 - 4720 4719 4723 4731 207 4726 4719 4723 4730 207 - 4726 4719 4723 4731 207 4720 4719 4726 4728 206 - 4720 4719 4726 4739 206 4723 4719 4726 4728 206 - 4723 4719 4726 4739 206 4719 4720 4721 4727 206 - 4719 4720 4721 4741 206 4729 4720 4721 4727 206 - 4729 4720 4721 4741 206 4720 4721 4727 4728 206 - 4720 4721 4727 4744 206 4741 4721 4727 4728 206 - 4741 4721 4727 4744 206 4731 4722 4724 4725 206 - 4731 4722 4724 4742 206 4734 4722 4724 4725 206 - 4734 4722 4724 4742 206 4724 4722 4731 4723 208 - 4724 4722 4731 4746 208 4734 4722 4731 4723 208 - 4734 4722 4731 4746 208 4724 4722 4734 4733 206 - 4724 4722 4734 4747 206 4731 4722 4734 4733 206 - 4731 4722 4734 4747 206 4719 4723 4731 4722 209 - 4719 4723 4731 4722 210 4719 4723 4731 4746 209 - 4719 4723 4731 4746 210 4730 4723 4731 4722 211 - 4730 4723 4731 4722 212 4730 4723 4731 4746 213 - 4730 4723 4731 4746 214 4722 4724 4725 4732 206 - 4722 4724 4725 4743 206 4742 4724 4725 4732 206 - 4742 4724 4725 4743 206 4724 4725 4732 4733 215 - 4743 4725 4732 4733 216 4719 4726 4728 4727 206 - 4719 4726 4728 4745 206 4739 4726 4728 4727 206 - 4739 4726 4728 4745 206 4721 4727 4728 4726 206 - 4721 4727 4728 4745 206 4744 4727 4728 4726 206 - 4744 4727 4728 4745 206 4725 4732 4733 4734 215 - 4725 4732 4733 4735 216 4732 4733 4734 4722 206 - 4732 4733 4734 4747 206 4735 4733 4734 4722 206 - 4735 4733 4734 4747 206 4732 4733 4735 4736 208 - 4732 4733 4735 4748 208 4734 4733 4735 4736 208 - 4734 4733 4735 4748 208 4733 4735 4736 4737 211 - 4733 4735 4736 4737 212 4733 4735 4736 4738 209 - 4733 4735 4736 4738 210 4748 4735 4736 4737 213 - 4748 4735 4736 4737 214 4748 4735 4736 4738 209 - 4748 4735 4736 4738 210 4735 4736 4738 4740 221 - 4735 4736 4738 4740 222 4735 4736 4738 4749 217 - 4735 4736 4738 4750 217 4737 4736 4738 4740 223 - 4737 4736 4738 4749 218 4737 4736 4738 4749 219 - 4737 4736 4738 4749 220 4737 4736 4738 4750 218 - 4737 4736 4738 4750 219 4737 4736 4738 4750 220 - 4736 4738 4740 4751 224 4736 4738 4740 4752 224 - 4736 4738 4740 4753 224 4749 4738 4740 4751 225 - 4749 4738 4740 4752 225 4749 4738 4740 4753 225 - 4750 4738 4740 4751 225 4750 4738 4740 4752 225 - 4750 4738 4740 4753 225 - 225 = No. of torsion codes. Parameters: - 1 0.080 -3.000 180.000 1 - 2 0.000 -2.000 0.000 1 - 3 0.800 1.000 0.000 1 - 4 0.000 2.000 0.000 6 - 5 10.000 2.000 180.000 4 - 6 2.500 -2.000 180.000 1 - 7 2.000 1.000 0.000 1 - 8 0.000 -4.000 0.000 1 - 9 0.800 -3.000 0.000 1 - 10 1.800 -2.000 0.000 1 - 11 0.420 -3.000 0.000 1 - 12 0.270 -2.000 0.000 1 - 13 0.000 1.000 0.000 1 - 14 1.400 3.000 0.000 9 - 15 0.001 -4.000 180.000 1 - 16 0.148 -3.000 0.000 1 - 17 0.216 -2.000 180.000 1 - 18 0.337 1.000 0.000 1 - 19 0.095 -4.000 0.000 1 - 20 0.315 -3.000 0.000 1 - 21 0.006 -2.000 0.000 1 - 22 0.674 1.000 0.000 1 - 23 0.000 -3.000 0.000 1 - 24 0.250 1.000 0.000 1 - 25 0.112 -4.000 0.000 1 - 26 0.289 -2.000 180.000 1 - 27 0.406 1.000 180.000 1 - 28 0.156 -4.000 0.000 1 - 29 0.119 -2.000 180.000 1 - 30 0.697 1.000 180.000 1 - 31 0.550 -3.000 180.000 1 - 32 1.580 -2.000 180.000 1 - 33 0.450 1.000 180.000 1 - 34 0.400 -3.000 0.000 1 - 35 0.200 -2.000 0.000 1 - 36 0.200 1.000 0.000 1 - 37 0.160 3.000 0.000 1 - 38 0.013 -4.000 0.000 1 - 39 0.236 -3.000 0.000 1 - 40 0.251 -2.000 0.000 1 - 41 0.006 1.000 180.000 1 - 42 0.500 3.000 0.000 3 - 43 0.048 -4.000 0.000 1 - 44 0.079 -2.000 180.000 1 - 45 0.643 1.000 0.000 1 - 46 0.150 3.000 0.000 1 - 47 0.007 -4.000 180.000 1 - 48 0.192 -3.000 0.000 1 - 49 0.290 -2.000 180.000 1 - 50 0.012 1.000 180.000 1 - 51 0.012 -4.000 180.000 1 - 52 0.469 -2.000 180.000 1 - 53 0.055 1.000 0.000 1 - 54 0.048 -4.000 180.000 1 - 55 0.069 -2.000 180.000 1 - 56 14.500 2.000 180.000 4 - 57 0.089 -4.000 0.000 1 - 58 0.219 -3.000 0.000 1 - 59 0.221 -2.000 180.000 1 - 60 0.306 1.000 180.000 1 - 61 0.025 -4.000 0.000 1 - 62 0.244 -2.000 180.000 1 - 63 0.143 1.000 180.000 1 - 64 0.047 -4.000 180.000 1 - 65 0.740 -3.000 0.000 1 - 66 0.204 -2.000 0.000 1 - 67 0.690 1.000 0.000 1 - 68 4.800 2.000 180.000 2 - 69 21.500 2.000 180.000 4 - 70 10.000 2.000 180.000 2 - 71 9.300 2.000 180.000 4 - 72 6.000 2.000 180.000 4 - 73 0.180 -3.000 0.000 1 - 74 0.250 -2.000 180.000 1 - 75 0.200 1.000 180.000 1 - 76 0.000 3.000 0.000 6 - 77 2.400 2.000 180.000 1 - 78 0.065 -4.000 0.000 1 - 79 0.883 -2.000 180.000 1 - 80 0.073 -4.000 0.000 1 - 81 0.144 -3.000 0.000 1 - 82 0.259 -2.000 180.000 1 - 83 0.098 1.000 0.000 1 - 84 0.190 -4.000 0.000 1 - 85 0.620 -2.000 180.000 1 - 86 0.706 1.000 0.000 1 - 87 0.179 -4.000 0.000 1 - 88 0.142 -3.000 0.000 1 - 89 0.027 -2.000 180.000 1 - 90 0.379 1.000 0.000 1 - 91 0.097 -4.000 180.000 1 - 92 0.113 -3.000 0.000 1 - 93 0.144 -2.000 180.000 1 - 94 0.310 1.000 0.000 1 - 95 0.115 -4.000 0.000 1 - 96 0.735 -2.000 180.000 1 - 97 0.162 1.000 0.000 1 - 98 0.230 -4.000 0.000 1 - 99 0.107 -3.000 0.000 1 - 100 0.053 -2.000 0.000 1 - 101 0.447 1.000 0.000 1 - 102 0.224 -4.000 0.000 1 - 103 0.077 -2.000 180.000 1 - 104 0.202 1.000 0.000 1 - 105 0.059 -4.000 0.000 1 - 106 0.033 -3.000 0.000 1 - 107 0.297 -2.000 180.000 1 - 108 0.688 1.000 180.000 1 - 109 0.107 -4.000 0.000 1 - 110 0.303 -2.000 180.000 1 - 111 1.046 1.000 0.000 1 - 112 0.199 -4.000 180.000 1 - 113 0.008 -3.000 0.000 1 - 114 0.575 -2.000 180.000 1 - 115 1.199 1.000 180.000 1 - 116 0.000 2.000 0.000 1 - 117 0.113 -4.000 0.000 1 - 118 0.479 -3.000 0.000 1 - 119 2.706 -2.000 180.000 1 - 120 0.448 1.000 180.000 1 - 121 2.300 -2.000 180.000 1 - 122 1.900 1.000 0.000 1 - 123 0.078 -4.000 0.000 1 - 124 0.184 -2.000 180.000 1 - 125 0.100 1.000 180.000 1 - 126 0.145 -4.000 0.000 1 - 127 0.393 -2.000 180.000 1 - 128 0.421 1.000 180.000 1 - 129 0.056 -4.000 180.000 1 - 130 0.608 -3.000 180.000 1 - 131 0.222 -2.000 180.000 1 - 132 1.367 1.000 180.000 1 - 133 0.064 -4.000 0.000 1 - 134 0.390 2.000 180.000 1 - 135 0.037 -4.000 180.000 1 - 136 0.686 -3.000 0.000 1 - 137 0.392 -2.000 180.000 1 - 138 0.160 1.000 180.000 1 - 139 5.600 2.000 180.000 4 - 140 0.160 -4.000 0.000 1 - 141 0.401 -3.000 0.000 1 - 142 0.246 -2.000 180.000 1 - 143 0.666 1.000 0.000 1 - 144 0.129 -4.000 0.000 1 - 145 0.218 -2.000 180.000 1 - 146 0.661 1.000 180.000 1 - 147 0.007 -4.000 0.000 1 - 148 0.267 -3.000 0.000 1 - 149 0.444 -2.000 0.000 1 - 150 0.211 1.000 0.000 1 - 151 0.033 -4.000 0.000 1 - 152 0.251 -3.000 0.000 1 - 153 0.486 -2.000 180.000 1 - 154 0.154 1.000 0.000 1 - 155 0.075 -4.000 0.000 1 - 156 0.337 -2.000 180.000 1 - 157 0.269 1.000 180.000 1 - 158 0.030 -4.000 0.000 1 - 159 0.252 -3.000 0.000 1 - 160 0.612 -2.000 0.000 1 - 161 0.092 1.000 0.000 1 - 162 0.750 3.000 0.000 3 - 163 2.000 -2.000 0.000 1 - 164 0.008 -4.000 0.000 1 - 165 0.301 -3.000 180.000 1 - 166 0.485 -2.000 180.000 1 - 167 0.828 1.000 180.000 1 - 168 0.028 -4.000 0.000 1 - 169 0.016 -3.000 0.000 1 - 170 0.245 -2.000 0.000 1 - 171 0.417 1.000 0.000 1 - 172 0.057 -4.000 0.000 1 - 173 0.414 -3.000 0.000 1 - 174 0.442 -2.000 0.000 1 - 175 0.247 1.000 180.000 1 - 176 1.000 3.000 0.000 3 - 177 0.138 -4.000 0.000 1 - 178 0.412 -3.000 180.000 1 - 179 0.083 -2.000 0.000 1 - 180 0.196 1.000 180.000 1 - 181 0.042 -4.000 0.000 1 - 182 0.085 -3.000 180.000 1 - 183 0.845 -2.000 180.000 1 - 184 0.609 1.000 180.000 1 - 185 0.031 -4.000 0.000 1 - 186 0.234 -3.000 0.000 1 - 187 0.313 -2.000 180.000 1 - 188 0.079 1.000 0.000 1 - 189 0.074 -4.000 0.000 1 - 190 0.353 -2.000 180.000 1 - 191 0.017 1.000 180.000 1 - 192 0.095 -4.000 180.000 1 - 193 0.819 -3.000 0.000 1 - 194 0.408 -2.000 0.000 1 - 195 0.365 1.000 0.000 1 - 196 26.100 2.000 180.000 4 - 197 6.700 2.000 180.000 4 - 198 6.100 2.000 180.000 4 - 199 12.000 2.000 180.000 4 - 200 14.000 2.000 180.000 4 - 201 0.010 -4.000 180.000 1 - 202 0.122 -3.000 180.000 1 - 203 0.750 -2.000 0.000 1 - 204 0.674 1.000 180.000 1 - 205 20.600 2.000 180.000 4 - 206 3.256 2.000 180.000 1 - 207 1.063 2.000 180.000 1 - 208 1.422 2.000 180.000 1 - 209 2.102 -2.000 180.000 1 - 210 0.242 1.000 0.000 1 - 211 2.442 -2.000 180.000 1 - 212 -0.428 1.000 0.000 1 - 213 1.295 -2.000 180.000 1 - 214 1.225 1.000 0.000 1 - 215 5.590 2.000 180.000 1 - 216 2.340 2.000 180.000 1 - 217 0.217 3.000 0.000 1 - 218 0.932 -1.000 0.000 1 - 219 0.198 -2.000 0.000 1 - 220 -0.217 3.000 180.000 1 - 221 -0.295 -4.000 0.000 1 - 222 0.292 2.000 0.000 1 - 223 -0.459 2.000 0.000 1 - 224 0.147 3.000 0.000 1 - 225 0.239 3.000 0.000 1 - 994 994 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) - 2 5 7 6 1 5 7 9 8 2 - 9 19 21 20 3 19 21 23 22 2 - 23 35 37 36 3 35 37 39 38 2 - 39 55 57 56 3 51 53 44 54 4 - 53 51 49 52 4 47 49 51 50 4 - 45 47 49 48 4 47 45 44 46 4 - 41 44 45 53 5 55 57 59 58 2 - 59 72 74 73 3 70 68 66 69 6 - 64 70 71 68 7 67 66 65 68 8 - 61 64 70 65 9 72 74 76 75 2 - 76 94 96 95 3 94 96 98 97 2 - 98 118 120 119 3 109 111 112 115 10 - 106 109 111 110 11 111 112 113 114 11 - 111 115 116 117 11 118 120 122 121 2 - 122 139 141 140 3 135 137 127 138 4 - 137 135 132 136 4 128 130 132 131 4 - 130 128 127 129 4 124 127 128 137 5 - 130 132 135 133 12 139 141 143 142 2 - 143 158 160 159 3 158 160 162 161 2 - 162 180 182 181 3 180 182 184 183 2 - 184 202 204 203 3 202 204 206 205 2 - 206 221 223 222 3 221 223 225 224 2 - 225 245 247 246 3 236 238 239 242 10 - 233 236 238 237 11 238 239 240 241 11 - 238 242 243 244 11 245 247 249 248 2 - 249 258 260 259 3 251 254 255 256 13 - 258 260 262 261 2 262 277 279 278 3 - 277 279 281 280 2 281 284 286 285 3 - 284 286 288 287 2 288 299 301 300 3 - 293 296 297 298 14 299 301 303 302 2 - 303 306 308 307 3 306 308 310 309 2 - 310 324 326 325 3 318 316 315 317 6 - 322 320 318 321 6 315 322 323 320 7 - 319 318 316 320 8 312 315 322 316 15 - 324 326 328 327 2 328 344 346 345 3 - 340 342 333 343 4 342 340 338 341 4 - 336 338 340 339 4 334 336 338 337 4 - 336 334 333 335 4 330 333 334 342 5 - 344 346 348 347 2 348 351 353 352 3 - 351 353 355 354 2 355 373 375 374 3 - 373 375 377 376 2 377 389 391 390 3 - 389 391 393 392 2 393 400 402 401 3 - 400 402 404 403 2 404 419 421 420 3 - 419 421 423 422 2 423 440 442 441 3 - 436 438 428 439 4 438 436 433 437 4 - 429 431 433 432 4 431 429 428 430 4 - 425 428 429 438 5 431 433 436 434 12 - 440 442 444 443 2 444 451 453 452 3 - 451 453 455 454 2 455 472 474 473 3 - 468 470 460 471 4 470 468 465 469 4 - 461 463 465 464 4 463 461 460 462 4 - 457 460 461 470 5 463 465 468 466 12 - 472 474 476 475 2 476 485 487 486 3 - 478 481 482 483 13 497 499 501 500 3 - 485 487 497 488 16 499 501 503 502 2 - 503 513 515 514 3 513 515 517 516 2 - 517 527 529 528 3 519 522 524 523 3 - 522 524 525 526 17 527 529 531 530 2 - 531 540 542 541 3 533 536 537 538 13 - 540 542 544 543 2 544 547 549 548 3 - 547 549 551 550 2 551 561 563 562 3 - 561 563 565 564 2 565 568 570 569 3 - 568 570 572 571 2 572 583 585 584 3 - 577 580 581 582 14 583 585 587 586 2 - 587 600 602 601 3 600 602 604 603 2 - 604 616 618 617 3 616 618 620 619 2 - 620 626 628 627 3 626 628 630 629 2 - 630 642 644 643 3 642 644 646 645 2 - 646 664 666 665 3 664 666 668 667 2 - 668 674 676 675 3 674 676 678 677 2 - 678 693 695 694 3 693 695 697 696 2 - 697 715 717 716 3 715 717 719 718 2 - 719 725 727 726 3 725 727 729 728 2 - 729 738 740 739 3 731 734 735 736 13 - 738 740 742 741 2 742 749 751 750 3 - 749 751 753 752 2 753 756 758 757 3 - 768 770 772 771 3 756 758 768 759 16 - 770 772 774 773 2 774 787 789 788 3 - 779 782 784 783 3 782 784 785 786 17 - 787 789 791 790 2 791 804 806 805 3 - 802 800 798 801 6 796 802 803 800 7 - 799 798 797 800 8 793 796 802 797 9 - 804 806 808 807 2 808 828 830 829 3 - 819 821 822 825 10 816 819 821 820 11 - 821 822 823 824 11 821 825 826 827 11 - 828 830 832 831 2 832 839 841 840 3 - 839 841 843 842 2 843 846 848 847 3 - 846 848 850 849 2 850 870 872 871 3 - 856 858 860 859 6 860 861 863 862 4 - 861 863 865 864 4 867 865 863 866 4 - 869 867 865 868 4 855 856 857 858 7 - 852 855 856 869 18 870 872 874 873 2 - 874 892 894 893 3 892 894 896 895 2 - 896 909 911 910 3 901 904 906 905 3 - 904 906 907 908 17 909 911 913 912 2 - 913 924 926 925 3 918 921 922 923 14 - 924 926 928 927 2 928 943 945 944 3 - 943 945 947 946 2 947 956 958 957 3 - 949 952 953 954 13 956 958 960 959 2 - 960 975 977 976 3 975 977 979 978 2 - 979 994 996 995 3 994 996 998 997 2 - 998 1018 1020 1019 3 1009 1011 1012 1015 10 - 1006 1009 1011 1010 11 1011 1012 1013 1014 11 - 1011 1015 1016 1017 11 1018 1020 1022 1021 2 - 1022 1032 1034 1033 3 1032 1034 1036 1035 2 - 1036 1051 1053 1052 3 1051 1053 1055 1054 2 - 1055 1072 1074 1073 3 1068 1070 1060 1071 4 - 1070 1068 1065 1069 4 1061 1063 1065 1064 4 - 1063 1061 1060 1062 4 1057 1060 1061 1070 5 - 1063 1065 1068 1066 12 1072 1074 1076 1075 2 - 1076 1089 1091 1090 3 1087 1085 1083 1086 6 - 1081 1087 1088 1085 7 1084 1083 1082 1085 8 - 1078 1081 1087 1082 9 1089 1091 1093 1092 2 - 1093 1104 1106 1105 3 1098 1101 1102 1103 14 - 1104 1106 1108 1107 2 1108 1121 1123 1122 3 - 1116 1114 1113 1115 6 1113 1119 1120 1118 19 - 1117 1116 1114 1118 8 1110 1113 1119 1114 20 - 1121 1123 1125 1124 2 1125 1140 1142 1141 3 - 1140 1142 1144 1143 2 1144 1159 1161 1160 3 - 1159 1161 1163 1162 2 1163 1181 1183 1182 3 - 1181 1183 1185 1184 2 1185 1202 1204 1203 3 - 1198 1200 1190 1201 4 1200 1198 1195 1199 4 - 1191 1193 1195 1194 4 1193 1191 1190 1192 4 - 1187 1190 1191 1200 5 1193 1195 1198 1196 12 - 1202 1204 1206 1205 2 1206 1224 1226 1225 3 - 1224 1226 1228 1227 2 1228 1231 1233 1232 3 - 1231 1233 1235 1234 2 1235 1242 1244 1243 3 - 1242 1244 1246 1245 2 1246 1253 1255 1254 3 - 1253 1255 1257 1256 2 1257 1268 1270 1269 3 - 1262 1265 1266 1267 14 1268 1270 1272 1271 2 - 1272 1281 1283 1282 3 1274 1277 1278 1279 13 - 1281 1283 1285 1284 2 1285 1298 1300 1299 3 - 1290 1293 1295 1294 3 1293 1295 1296 1297 17 - 1298 1300 1302 1301 2 1302 1305 1307 1306 3 - 1305 1307 1309 1308 2 1309 1320 1322 1321 3 - 1314 1317 1318 1319 14 1320 1322 1324 1323 2 - 1324 1342 1344 1343 3 1342 1344 1346 1345 2 - 1346 1353 1355 1354 3 1353 1355 1357 1356 2 - 1357 1372 1374 1373 3 1372 1374 1376 1375 2 - 1376 1389 1391 1390 3 1381 1384 1386 1385 3 - 1384 1386 1387 1388 17 1389 1391 1393 1392 2 - 1393 1408 1410 1409 3 1408 1410 1412 1411 2 - 1412 1424 1426 1425 3 1424 1426 1428 1427 2 - 1428 1441 1443 1442 3 1441 1443 1445 1444 2 - 1445 1456 1458 1457 3 1450 1453 1454 1455 14 - 1456 1458 1460 1459 2 1460 1477 1479 1478 3 - 1473 1475 1465 1476 4 1475 1473 1470 1474 4 - 1466 1468 1470 1469 4 1468 1466 1465 1467 4 - 1462 1465 1466 1475 5 1468 1470 1473 1471 12 - 1477 1479 1481 1480 2 1481 1493 1495 1494 3 - 1505 1507 1509 1508 3 1493 1495 1505 1496 16 - 1507 1509 1511 1510 2 1511 1526 1528 1527 3 - 1526 1528 1530 1529 2 1530 1533 1535 1534 3 - 1533 1535 1537 1536 2 1537 1544 1546 1545 3 - 1544 1546 1548 1547 2 1548 1563 1565 1564 3 - 1563 1565 1567 1566 2 1567 1587 1589 1588 3 - 1578 1580 1581 1584 10 1575 1578 1580 1579 11 - 1580 1581 1582 1583 11 1580 1584 1585 1586 11 - 1587 1589 1591 1590 2 1591 1600 1602 1601 3 - 1593 1596 1597 1598 13 1600 1602 1604 1603 2 - 1604 1621 1623 1622 3 1617 1619 1609 1620 4 - 1619 1617 1614 1618 4 1610 1612 1614 1613 4 - 1612 1610 1609 1611 4 1606 1609 1610 1619 5 - 1612 1614 1617 1615 12 1621 1623 1625 1624 2 - 1625 1640 1642 1641 3 1652 1654 1656 1655 3 - 1640 1642 1652 1643 16 1654 1656 1658 1657 2 - 1658 1678 1680 1679 3 1669 1671 1672 1675 10 - 1666 1669 1671 1670 11 1671 1672 1673 1674 11 - 1671 1675 1676 1677 11 1678 1680 1682 1681 2 - 1682 1695 1697 1696 3 1690 1688 1687 1689 6 - 1687 1693 1694 1692 19 1691 1690 1688 1692 8 - 1684 1687 1693 1688 20 1695 1697 1699 1698 2 - 1699 1706 1708 1707 3 1706 1708 1710 1709 2 - 1710 1725 1727 1726 3 1725 1727 1729 1728 2 - 1729 1732 1734 1733 3 1732 1734 1736 1735 2 - 1736 1751 1753 1752 3 1751 1753 1755 1754 2 - 1755 1761 1763 1762 3 1761 1763 1765 1764 2 - 1765 1778 1780 1779 3 1770 1773 1775 1774 3 - 1773 1775 1776 1777 17 1778 1780 1782 1781 2 - 1782 1797 1799 1798 3 1797 1799 1801 1800 2 - 1801 1816 1818 1817 3 1816 1818 1820 1819 2 - 1820 1835 1837 1836 3 1835 1837 1839 1838 2 - 1839 1855 1857 1856 3 1851 1853 1844 1854 4 - 1853 1851 1849 1852 4 1847 1849 1851 1850 4 - 1845 1847 1849 1848 4 1847 1845 1844 1846 4 - 1841 1844 1845 1853 5 1855 1857 1859 1858 2 - 1859 1865 1867 1866 3 1865 1867 1869 1868 2 - 1869 1882 1884 1883 3 1874 1877 1879 1878 3 - 1877 1879 1880 1881 17 1882 1884 1886 1885 2 - 1886 1899 1901 1900 3 1891 1894 1896 1895 3 - 1894 1896 1897 1898 17 1899 1901 1903 1902 2 - 1903 1918 1920 1919 3 1918 1920 1922 1921 2 - 1922 1929 1931 1930 3 1929 1931 1933 1932 2 - 1933 1944 1946 1945 3 1938 1941 1942 1943 14 - 1944 1946 1948 1947 2 1948 1951 1953 1952 3 - 1951 1953 1955 1954 2 1955 1968 1970 1969 3 - 1968 1970 1972 1971 2 1972 1978 1980 1979 3 - 1978 1980 1982 1981 2 1982 1999 2001 2000 3 - 1995 1997 1987 1998 4 1997 1995 1992 1996 4 - 1988 1990 1992 1991 4 1990 1988 1987 1989 4 - 1984 1987 1988 1997 5 1990 1992 1995 1993 12 - 1999 2001 2003 2002 2 2003 2018 2020 2019 3 - 2018 2020 2022 2021 2 2022 2035 2037 2036 3 - 2033 2031 2029 2032 6 2027 2033 2034 2031 7 - 2030 2029 2028 2031 8 2024 2027 2033 2028 9 - 2035 2037 2039 2038 2 2039 2045 2047 2046 3 - 2045 2047 2049 2048 2 2049 2062 2064 2063 3 - 2054 2057 2059 2058 3 2057 2059 2060 2061 17 - 2062 2064 2066 2065 2 2066 2079 2081 2080 3 - 2074 2072 2071 2073 6 2071 2077 2078 2076 19 - 2075 2074 2072 2076 8 2068 2071 2077 2072 20 - 2079 2081 2083 2082 2 2083 2100 2102 2101 3 - 2096 2098 2088 2099 4 2098 2096 2093 2097 4 - 2089 2091 2093 2092 4 2091 2089 2088 2090 4 - 2085 2088 2089 2098 5 2091 2093 2096 2094 12 - 2100 2102 2104 2103 2 2104 2119 2121 2120 3 - 2119 2121 2123 2122 2 2123 2136 2138 2137 3 - 2134 2132 2130 2133 6 2128 2134 2135 2132 7 - 2131 2130 2129 2132 8 2125 2128 2134 2129 9 - 2136 2138 2140 2139 2 2140 2160 2162 2161 3 - 2151 2153 2154 2157 10 2148 2151 2153 2152 11 - 2153 2154 2155 2156 11 2153 2157 2158 2159 11 - 2160 2162 2164 2163 2 2164 2173 2175 2174 3 - 2166 2169 2170 2171 13 2173 2175 2177 2176 2 - 2177 2192 2194 2193 3 2192 2194 2196 2195 2 - 2196 2202 2204 2203 3 2202 2204 2206 2205 2 - 2206 2212 2214 2213 3 2212 2214 2216 2215 2 - 2216 2236 2238 2237 3 2227 2229 2230 2233 10 - 2224 2227 2229 2228 11 2229 2230 2231 2232 11 - 2229 2233 2234 2235 11 2236 2238 2240 2239 2 - 2240 2250 2252 2251 3 2242 2245 2247 2246 3 - 2245 2247 2248 2249 17 2250 2252 2254 2253 2 - 2254 2266 2268 2267 3 2266 2268 2270 2269 2 - 2270 2285 2287 2286 3 2285 2287 2289 2288 2 - 2289 2304 2306 2305 3 2304 2306 2308 2307 2 - 2308 2317 2319 2318 3 2310 2313 2314 2315 13 - 2317 2319 2321 2320 2 2321 2331 2333 2332 3 - 2323 2326 2328 2327 3 2326 2328 2329 2330 17 - 2331 2333 2335 2334 2 2335 2344 2346 2345 3 - 2337 2340 2341 2342 13 2344 2346 2348 2347 2 - 2348 2368 2370 2369 3 2359 2361 2362 2365 10 - 2356 2359 2361 2360 11 2361 2362 2363 2364 11 - 2361 2365 2366 2367 11 2368 2370 2372 2371 2 - 2372 2387 2389 2388 3 2387 2389 2391 2390 2 - 2391 2403 2405 2404 3 2403 2405 2407 2406 2 - 2407 2425 2427 2426 3 2425 2427 2429 2428 2 - 2429 2444 2446 2445 3 2444 2446 2448 2447 2 - 2448 2451 2453 2452 3 2451 2453 2455 2454 2 - 2455 2464 2466 2465 3 2457 2460 2461 2462 13 - 2464 2466 2468 2467 2 2468 2484 2486 2485 3 - 2480 2482 2473 2483 4 2482 2480 2478 2481 4 - 2476 2478 2480 2479 4 2474 2476 2478 2477 4 - 2476 2474 2473 2475 4 2470 2473 2474 2482 5 - 2484 2486 2488 2487 2 2488 2491 2493 2492 3 - 2491 2493 2495 2494 2 2495 2510 2512 2511 3 - 2510 2512 2514 2513 2 2514 2520 2522 2521 3 - 2520 2522 2524 2523 2 2524 2542 2544 2543 3 - 2542 2544 2546 2545 2 2546 2552 2554 2553 3 - 2552 2554 2556 2555 2 2556 2568 2570 2569 3 - 2580 2582 2584 2583 3 2568 2570 2580 2571 16 - 2582 2584 2586 2585 2 2586 2597 2599 2598 3 - 2591 2594 2595 2596 14 2597 2599 2601 2600 2 - 2601 2604 2606 2605 3 2604 2606 2608 2607 2 - 2608 2621 2623 2622 3 2616 2614 2613 2615 6 - 2613 2619 2620 2618 19 2617 2616 2614 2618 8 - 2610 2613 2619 2614 20 2621 2623 2625 2624 2 - 2625 2636 2638 2637 3 2630 2633 2634 2635 14 - 2636 2638 2640 2639 2 2640 2657 2659 2658 3 - 2653 2655 2645 2656 4 2655 2653 2650 2654 4 - 2646 2648 2650 2649 4 2648 2646 2645 2647 4 - 2642 2645 2646 2655 5 2648 2650 2653 2651 12 - 2657 2659 2661 2660 2 2661 2678 2680 2679 3 - 2674 2676 2666 2677 4 2676 2674 2671 2675 4 - 2667 2669 2671 2670 4 2669 2667 2666 2668 4 - 2663 2666 2667 2676 5 2669 2671 2674 2672 12 - 2678 2680 2682 2681 2 2682 2702 2704 2703 3 - 2693 2695 2696 2699 10 2690 2693 2695 2694 11 - 2695 2696 2697 2698 11 2695 2699 2700 2701 11 - 2702 2704 2706 2705 2 2706 2718 2720 2719 3 - 2718 2720 2722 2721 2 2722 2742 2744 2743 3 - 2733 2735 2736 2739 10 2730 2733 2735 2734 11 - 2735 2736 2737 2738 11 2735 2739 2740 2741 11 - 2742 2744 2746 2745 2 2746 2757 2759 2758 3 - 2751 2754 2755 2756 14 2757 2759 2761 2760 2 - 2761 2770 2772 2771 3 2763 2766 2767 2768 13 - 2770 2772 2774 2773 2 2774 2777 2779 2778 3 - 2777 2779 2781 2780 2 2781 2790 2792 2791 3 - 2783 2786 2787 2788 13 2790 2792 2794 2793 2 - 2794 2801 2803 2802 3 2813 2815 2817 2816 3 - 2801 2803 2813 2804 16 2815 2817 2819 2818 2 - 2819 2831 2833 2832 3 2831 2833 2835 2834 2 - 2835 2851 2853 2852 3 2847 2849 2840 2850 4 - 2849 2847 2845 2848 4 2843 2845 2847 2846 4 - 2841 2843 2845 2844 4 2843 2841 2840 2842 4 - 2837 2840 2841 2849 5 2851 2853 2855 2854 2 - 2855 2875 2877 2876 3 2861 2863 2865 2864 6 - 2865 2866 2868 2867 4 2866 2868 2870 2869 4 - 2872 2870 2868 2871 4 2874 2872 2870 2873 4 - 2860 2861 2862 2863 7 2857 2860 2861 2874 18 - 2875 2877 2879 2878 2 2879 2896 2898 2897 3 - 2892 2894 2884 2895 4 2894 2892 2889 2893 4 - 2885 2887 2889 2888 4 2887 2885 2884 2886 4 - 2881 2884 2885 2894 5 2887 2889 2892 2890 12 - 2896 2898 2900 2899 2 2900 2906 2908 2907 3 - 2918 2920 2922 2921 3 2906 2908 2918 2909 16 - 2920 2922 2924 2923 2 2924 2935 2937 2936 3 - 2929 2932 2933 2934 14 2935 2937 2939 2938 2 - 2939 2946 2948 2947 3 2946 2948 2950 2949 2 - 2950 2965 2967 2966 3 2965 2967 2969 2968 2 - 2969 2987 2989 2988 3 2987 2989 2991 2990 2 - 2991 3002 3004 3003 3 2996 2999 3000 3001 14 - 3002 3004 3006 3005 2 3006 3023 3025 3024 3 - 3019 3021 3011 3022 4 3021 3019 3016 3020 4 - 3012 3014 3016 3015 4 3014 3012 3011 3013 4 - 3008 3011 3012 3021 5 3014 3016 3019 3017 12 - 3023 3025 3027 3026 2 3027 3045 3047 3046 3 - 3045 3047 3049 3048 2 3049 3065 3067 3066 3 - 3061 3063 3054 3064 4 3063 3061 3059 3062 4 - 3057 3059 3061 3060 4 3055 3057 3059 3058 4 - 3057 3055 3054 3056 4 3051 3054 3055 3063 5 - 3065 3067 3069 3068 2 3069 3086 3088 3087 3 - 3082 3084 3074 3085 4 3084 3082 3079 3083 4 - 3075 3077 3079 3078 4 3077 3075 3074 3076 4 - 3071 3074 3075 3084 5 3077 3079 3082 3080 12 - 3086 3088 3090 3089 2 3090 3107 3109 3108 3 - 3103 3105 3095 3106 4 3105 3103 3100 3104 4 - 3096 3098 3100 3099 4 3098 3096 3095 3097 4 - 3092 3095 3096 3105 5 3098 3100 3103 3101 12 - 3107 3109 3111 3110 2 3111 3117 3119 3118 3 - 3117 3119 3121 3120 2 3121 3128 3130 3129 3 - 3128 3130 3132 3131 2 3132 3141 3143 3142 3 - 3134 3137 3138 3139 13 3141 3143 3145 3144 2 - 3145 3157 3159 3158 3 3157 3159 3161 3160 2 - 3161 3181 3183 3182 3 3167 3169 3171 3170 6 - 3171 3172 3174 3173 4 3172 3174 3176 3175 4 - 3178 3176 3174 3177 4 3180 3178 3176 3179 4 - 3166 3167 3168 3169 7 3163 3166 3167 3180 18 - 3181 3183 3185 3184 2 3185 3192 3194 3193 3 - 3192 3194 3196 3195 2 3196 3212 3214 3213 3 - 3208 3210 3201 3211 4 3210 3208 3206 3209 4 - 3204 3206 3208 3207 4 3202 3204 3206 3205 4 - 3204 3202 3201 3203 4 3198 3201 3202 3210 5 - 3212 3214 3216 3215 2 3216 3219 3221 3220 3 - 3219 3221 3223 3222 2 3223 3235 3237 3236 3 - 3235 3237 3239 3238 2 3239 3249 3251 3250 3 - 3249 3251 3253 3252 2 3253 3268 3270 3269 3 - 3268 3270 3272 3271 2 3272 3289 3291 3290 3 - 3285 3287 3277 3288 4 3287 3285 3282 3286 4 - 3278 3280 3282 3281 4 3280 3278 3277 3279 4 - 3274 3277 3278 3287 5 3280 3282 3285 3283 12 - 3289 3291 3293 3292 2 3293 3304 3306 3305 3 - 3298 3301 3302 3303 14 3304 3306 3308 3307 2 - 3308 3323 3325 3324 3 3323 3325 3327 3326 2 - 3327 3342 3344 3343 3 3342 3344 3346 3345 2 - 3346 3356 3358 3357 3 3356 3358 3360 3359 2 - 3360 3373 3375 3374 3 3371 3369 3367 3370 6 - 3365 3371 3372 3369 7 3368 3367 3366 3369 8 - 3362 3365 3371 3366 9 3373 3375 3377 3376 2 - 3377 3384 3386 3385 3 3384 3386 3388 3387 2 - 3388 3397 3399 3398 3 3390 3393 3394 3395 13 - 3397 3399 3401 3400 2 3401 3408 3410 3409 3 - 3408 3410 3412 3411 2 3412 3419 3421 3420 3 - 3419 3421 3423 3422 2 3423 3436 3438 3437 3 - 3428 3431 3433 3432 3 3431 3433 3434 3435 17 - 3436 3438 3440 3439 2 3440 3447 3449 3448 3 - 3459 3461 3463 3462 3 3447 3449 3459 3450 16 - 3473 3475 3477 3476 3 3461 3463 3473 3464 16 - 3475 3477 3479 3478 2 3479 3489 3491 3490 3 - 3489 3491 3493 3492 2 3493 3511 3513 3512 3 - 3511 3513 3515 3514 2 3515 3531 3533 3532 3 - 3527 3529 3520 3530 4 3529 3527 3525 3528 4 - 3523 3525 3527 3526 4 3521 3523 3525 3524 4 - 3523 3521 3520 3522 4 3517 3520 3521 3529 5 - 3531 3533 3535 3534 2 3535 3550 3552 3551 3 - 3550 3552 3554 3553 2 3554 3565 3567 3566 3 - 3559 3562 3563 3564 14 3565 3567 3569 3568 2 - 3569 3584 3586 3585 3 3584 3586 3588 3587 2 - 3588 3603 3605 3604 3 3603 3605 3607 3606 2 - 3607 3610 3612 3611 3 3610 3612 3614 3613 2 - 3614 3629 3631 3630 3 3629 3631 3633 3632 2 - 3633 3639 3641 3640 3 3639 3641 3643 3642 2 - 3643 3656 3658 3657 3 3648 3651 3653 3652 3 - 3651 3653 3654 3655 17 3656 3658 3660 3659 2 - 3660 3663 3665 3664 3 3663 3665 3667 3666 2 - 3667 3680 3682 3681 3 3672 3675 3677 3676 3 - 3675 3677 3678 3679 17 3680 3682 3684 3683 2 - 3684 3697 3699 3698 3 3697 3699 3701 3700 2 - 3701 3711 3713 3712 3 3711 3713 3715 3714 2 - 3715 3727 3729 3728 3 3727 3729 3731 3730 2 - 3731 3746 3748 3747 3 3746 3748 3750 3749 2 - 3750 3770 3772 3771 3 3761 3763 3764 3767 10 - 3758 3761 3763 3762 11 3763 3764 3765 3766 11 - 3763 3767 3768 3769 11 3770 3772 3774 3773 2 - 3774 3789 3791 3790 3 3789 3791 3793 3792 2 - 3793 3803 3805 3804 3 3803 3805 3807 3806 2 - 3807 3818 3820 3819 3 3812 3815 3816 3817 14 - 3818 3820 3822 3821 2 3822 3837 3839 3838 3 - 3837 3839 3841 3840 2 3841 3856 3858 3857 3 - 3856 3858 3860 3859 2 3860 3871 3873 3872 3 - 3865 3868 3869 3870 14 3871 3873 3875 3874 2 - 3875 3895 3897 3896 3 3886 3888 3889 3892 10 - 3883 3886 3888 3887 11 3888 3889 3890 3891 11 - 3888 3892 3893 3894 11 3895 3897 3899 3898 2 - 3899 3902 3904 3903 3 3902 3904 3906 3905 2 - 3906 3917 3919 3918 3 3911 3914 3915 3916 14 - 3917 3919 3921 3920 2 3921 3941 3943 3942 3 - 3932 3934 3935 3938 10 3929 3932 3934 3933 11 - 3934 3935 3936 3937 11 3934 3938 3939 3940 11 - 3941 3943 3945 3944 2 3945 3960 3962 3961 3 - 3972 3974 3976 3975 3 3960 3962 3972 3963 16 - 3974 3976 3978 3977 2 3978 3998 4000 3999 3 - 3989 3991 3992 3995 10 3986 3989 3991 3990 11 - 3991 3992 3993 3994 11 3991 3995 3996 3997 11 - 4010 4012 4014 4013 3 3998 4000 4010 4001 16 - 4012 4014 4016 4015 2 4016 4025 4027 4026 3 - 4018 4021 4022 4023 13 4025 4027 4029 4028 2 - 4029 4047 4049 4048 3 4047 4049 4051 4050 2 - 4051 4058 4060 4059 3 4070 4072 4074 4073 3 - 4058 4060 4070 4061 16 4072 4074 4076 4075 2 - 4076 4083 4085 4084 3 4083 4085 4087 4086 2 - 4087 4098 4100 4099 3 4092 4095 4096 4097 14 - 4098 4100 4102 4101 2 4102 4114 4116 4115 3 - 4114 4116 4118 4117 2 4118 4135 4137 4136 3 - 4131 4133 4123 4134 4 4133 4131 4128 4132 4 - 4124 4126 4128 4127 4 4126 4124 4123 4125 4 - 4120 4123 4124 4133 5 4126 4128 4131 4129 12 - 4135 4137 4139 4138 2 4139 4152 4154 4153 3 - 4150 4148 4146 4149 6 4144 4150 4151 4148 7 - 4147 4146 4145 4148 8 4141 4144 4150 4145 9 - 4152 4154 4156 4155 2 4156 4171 4173 4172 3 - 4171 4173 4175 4174 2 4175 4188 4190 4189 3 - 4188 4190 4192 4191 2 4192 4210 4212 4211 3 - 4210 4212 4214 4213 2 4214 4224 4226 4225 3 - 4216 4219 4221 4220 3 4219 4221 4222 4223 17 - 4224 4226 4228 4227 2 4228 4235 4237 4236 3 - 4235 4237 4239 4238 2 4239 4259 4261 4260 3 - 4245 4247 4249 4248 6 4249 4250 4252 4251 4 - 4250 4252 4254 4253 4 4256 4254 4252 4255 4 - 4258 4256 4254 4257 4 4244 4245 4246 4247 7 - 4241 4244 4245 4258 18 4259 4261 4263 4262 2 - 4263 4274 4276 4275 3 4268 4271 4272 4273 14 - 4274 4276 4278 4277 2 4278 4288 4290 4289 3 - 4288 4290 4292 4291 2 4292 4303 4305 4304 3 - 4297 4300 4301 4302 14 4303 4305 4307 4306 2 - 4307 4313 4315 4314 3 4313 4315 4317 4316 2 - 4317 4324 4326 4325 3 4324 4326 4328 4327 2 - 4328 4344 4346 4345 3 4340 4342 4333 4343 4 - 4342 4340 4338 4341 4 4336 4338 4340 4339 4 - 4334 4336 4338 4337 4 4336 4334 4333 4335 4 - 4330 4333 4334 4342 5 4344 4346 4348 4347 2 - 4348 4368 4370 4369 3 4359 4361 4362 4365 10 - 4356 4359 4361 4360 11 4361 4362 4363 4364 11 - 4361 4365 4366 4367 11 4380 4382 4384 4383 3 - 4368 4370 4380 4371 16 4382 4384 4386 4385 2 - 4386 4396 4398 4397 3 4396 4398 4400 4399 2 - 4400 4416 4418 4417 3 4412 4414 4405 4415 4 - 4414 4412 4410 4413 4 4408 4410 4412 4411 4 - 4406 4408 4410 4409 4 4408 4406 4405 4407 4 - 4402 4405 4406 4414 5 4416 4418 4420 4419 2 - 4420 4431 4433 4432 3 4425 4428 4429 4430 14 - 4431 4433 4435 4434 2 4435 4445 4447 4446 3 - 4437 4440 4442 4441 3 4440 4442 4443 4444 17 - 4445 4447 4449 4448 2 4449 4464 4466 4465 3 - 4464 4466 4468 4467 2 4468 4483 4485 4484 3 - 4495 4497 4499 4498 3 4483 4485 4495 4486 16 - 4497 4499 4501 4500 2 4501 4516 4518 4517 3 - 4516 4518 4520 4519 2 4520 4535 4537 4536 3 - 4535 4537 4539 4538 2 4539 4557 4559 4558 3 - 4557 4559 4561 4560 2 4561 4571 4573 4572 3 - 4571 4573 4575 4574 2 4575 4587 4589 4588 3 - 4587 4589 4591 4590 2 4591 4604 4606 4605 3 - 4599 4597 4596 4598 6 4596 4602 4603 4601 19 - 4600 4599 4597 4601 8 4593 4596 4602 4597 20 - 4604 4606 4608 4607 2 4608 4619 4621 4620 3 - 4613 4616 4617 4618 14 4619 4621 4623 4622 2 - 4623 4641 4643 4642 3 4641 4643 4645 4644 2 - 4645 4662 4664 4663 3 4658 4660 4650 4661 4 - 4660 4658 4655 4659 4 4651 4653 4655 4654 4 - 4653 4651 4650 4652 4 4647 4650 4651 4660 5 - 4653 4655 4658 4656 12 4662 4664 4666 4665 2 - 4666 4679 4681 4680 3 4671 4674 4676 4675 3 - 4674 4676 4677 4678 17 4679 4681 4683 4682 21 - 4687 4688 4689 4697 22 4687 4691 4698 4699 23 - 4687 4694 4696 4707 24 4688 4687 4691 4694 25 - 4688 4689 4695 4708 26 4689 4695 4696 4711 27 - 4690 4692 4693 4709 28 4690 4699 4691 4713 29 - 4690 4702 4701 4714 30 4692 4690 4699 4702 31 - 4692 4693 4700 4710 32 4694 4696 4695 4712 33 - 4700 4701 4702 4703 34 4701 4703 4704 4715 35 - 4703 4704 4705 4706 36 4719 4720 4721 4729 37 - 4719 4723 4730 4731 38 4719 4726 4728 4739 39 - 4720 4719 4723 4726 40 4720 4721 4727 4741 41 - 4721 4727 4728 4744 42 4722 4724 4725 4742 43 - 4722 4731 4723 4746 44 4722 4734 4733 4747 45 - 4724 4722 4731 4734 46 4724 4725 4732 4743 47 - 4726 4728 4727 4745 48 4732 4733 4734 4735 49 - 4733 4735 4736 4748 50 4735 4736 4737 4738 51 - 51 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: - 1 1.100 180.000 - 2 1.100 180.000 - 3 10.500 180.000 - 4 1.100 180.000 - 5 1.100 180.000 - 6 1.000 180.000 - 7 1.100 180.000 - 8 1.100 180.000 - 9 1.100 180.000 - 10 10.500 180.000 - 11 1.000 180.000 - 12 1.100 180.000 - 13 10.500 180.000 - 14 10.500 180.000 - 15 1.100 180.000 - 16 1.000 180.000 - 17 1.000 180.000 - 18 1.100 180.000 - 19 1.100 180.000 - 20 1.100 180.000 - 21 1.100 180.000 - 22 5.300 180.000 - 23 5.300 180.000 - 24 5.300 180.000 - 25 5.300 180.000 - 26 5.300 180.000 - 27 5.300 180.000 - 28 5.300 180.000 - 29 1.300 180.000 - 30 5.300 180.000 - 31 5.300 180.000 - 32 5.300 180.000 - 33 5.300 180.000 - 34 5.300 180.000 - 35 1.300 180.000 - 36 5.300 180.000 - 37 5.300 180.000 - 38 5.300 180.000 - 39 5.300 180.000 - 40 5.300 180.000 - 41 5.300 180.000 - 42 5.300 180.000 - 43 5.300 180.000 - 44 1.300 180.000 - 45 5.300 180.000 - 46 5.300 180.000 - 47 5.300 180.000 - 48 5.300 180.000 - 49 5.300 180.000 - 50 1.300 180.000 - 51 5.300 180.000 - 7603 = No. of atomic charges - 0.1123 -0.3662 0.1123 0.1123 0.5972 -0.5679 -0.4157 0.2719 -0.0389 0.1007 - 0.3654 0.0043 -0.2438 0.0642 0.0642 0.0642 -0.6761 0.4102 0.5973 -0.5679 --0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 -0.3192 0.0791 0.0791 0.0791 --0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 -0.4157 0.2719 -0.0024 0.0978 --0.0343 0.0295 0.0295 0.0118 -0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 --0.1704 0.1430 -0.1256 0.1330 0.5973 -0.5679 -0.4157 0.2719 -0.0581 0.1360 --0.0074 0.0367 0.0367 0.1868 -0.5432 0.1635 0.1435 -0.2795 0.3339 -0.2207 - 0.1862 0.5973 -0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 - 0.0187 0.0103 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 - 0.3400 0.3400 0.3400 0.7341 -0.5894 -0.3479 0.2747 -0.2637 0.1560 -0.0007 - 0.0327 0.0327 0.0390 0.0285 0.0285 0.0486 0.0687 0.0687 -0.5295 0.3456 - 0.8076 -0.8627 0.4478 0.4478 -0.8627 0.4478 0.4478 0.7341 -0.5894 -0.4157 - 0.2719 -0.0014 0.0876 -0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 -0.2341 - 0.1656 0.3226 -0.5579 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 -0.5679 --0.4157 0.2719 -0.0518 0.0922 -0.1102 0.0457 0.0457 0.3531 -0.0361 -0.4121 - 0.1000 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 -0.5679 -0.3479 - 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 0.0103 0.0103 -0.0479 - 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 0.3400 0.3400 0.7341 --0.5894 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 0.0103 - 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 0.3400 - 0.3400 0.7341 -0.5894 -0.4157 0.2719 -0.0597 0.0869 0.1303 0.0187 -0.3204 - 0.0882 0.0882 0.0882 -0.0430 0.0236 0.0236 -0.0660 0.0186 0.0186 0.0186 - 0.5973 -0.5679 -0.3479 0.2747 -0.2637 0.1560 -0.0007 0.0327 0.0327 0.0390 - 0.0285 0.0285 0.0486 0.0687 0.0687 -0.5295 0.3456 0.8076 -0.8627 0.4478 - 0.4478 -0.8627 0.4478 0.4478 0.7341 -0.5894 -0.4157 0.2719 0.0341 0.0864 --0.0316 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 0.5973 -0.5679 -0.4157 - 0.2719 -0.0518 0.0922 -0.1102 0.0457 0.0457 0.3531 -0.0361 -0.4121 0.1000 - 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 -0.5679 -0.4157 0.2719 --0.0252 0.0698 0.0698 0.5973 -0.5679 -0.5163 0.2936 0.0397 0.1105 0.0560 --0.0173 -0.0173 0.0136 -0.0425 -0.0425 0.8054 -0.8188 -0.8188 0.5366 -0.5819 --0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 -0.5679 -0.3479 0.2747 -0.1354 - 0.1212 -0.0414 0.0810 0.0810 -0.0012 -0.1513 0.3866 -0.0170 0.2681 -0.1718 - 0.3911 -0.1141 0.2317 0.7341 -0.5894 -0.4157 0.2719 -0.0024 0.0978 -0.0343 - 0.0295 0.0295 0.0118 -0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 -0.1704 - 0.1430 -0.1256 0.1330 0.5973 -0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 - 0.5973 -0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 - 0.0103 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 - 0.3400 0.3400 0.7341 -0.5894 -0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 --0.3192 0.0791 0.0791 0.0791 -0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 --0.4157 0.2719 -0.0249 0.0843 0.2117 0.0352 0.0352 -0.6546 0.4275 0.5973 --0.5679 -0.4157 0.2719 -0.0518 0.0922 -0.1102 0.0457 0.0457 0.3531 -0.0361 --0.4121 0.1000 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 -0.5679 --0.4157 0.2719 -0.0014 0.0876 -0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 --0.2341 0.1656 0.3226 -0.5579 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 --0.5679 -0.4157 0.2719 0.0213 0.1124 -0.1231 0.1112 0.1112 -0.3119 0.1933 - 0.5973 -0.5679 -0.4157 0.2719 -0.0014 0.0876 -0.0152 0.0295 0.0295 -0.0011 --0.1906 0.1699 -0.2341 0.1656 0.3226 -0.5579 0.3992 -0.2341 0.1656 -0.1906 - 0.1699 0.5973 -0.5679 -0.4157 0.2719 0.0341 0.0864 -0.0316 0.0488 0.0488 - 0.6462 -0.5554 -0.6376 0.4747 0.5973 -0.5679 -0.2548 0.0192 0.0391 0.0391 - 0.0189 0.0213 0.0213 -0.0070 0.0253 0.0253 -0.0266 0.0641 0.5896 -0.5748 --0.4157 0.2719 -0.0389 0.1007 0.3654 0.0043 -0.2438 0.0642 0.0642 0.0642 --0.6761 0.4102 0.5973 -0.5679 -0.4157 0.2719 0.0143 0.1048 -0.2041 0.0797 - 0.0797 0.7130 -0.5931 -0.9191 0.4196 0.4196 0.5973 -0.5679 -0.4157 0.2719 - 0.0341 0.0864 -0.0316 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 0.5973 --0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 -0.5679 -0.4157 0.2719 --0.0389 0.1007 0.3654 0.0043 -0.2438 0.0642 0.0642 0.0642 -0.6761 0.4102 - 0.5973 -0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 -0.5679 -0.5163 - 0.2936 0.0397 0.1105 0.0560 -0.0173 -0.0173 0.0136 -0.0425 -0.0425 0.8054 --0.8188 -0.8188 0.5366 -0.5819 -0.4157 0.2719 -0.0237 0.0880 0.0342 0.0241 - 0.0241 0.0018 0.0440 0.0440 -0.2737 -0.0536 0.0684 0.0684 0.0684 0.5973 --0.5679 -0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 -0.3192 0.0791 0.0791 - 0.0791 -0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 -0.4157 0.2719 0.0337 - 0.0823 -0.1825 0.0603 0.0603 0.0603 0.5973 -0.5679 -0.4157 0.2719 -0.0875 - 0.0969 0.2985 -0.0297 -0.3192 0.0791 0.0791 0.0791 -0.3192 0.0791 0.0791 - 0.0791 0.5973 -0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 - 0.0187 0.0103 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 - 0.3400 0.3400 0.3400 0.7341 -0.5894 -0.4157 0.2719 0.0337 0.0823 -0.1825 - 0.0603 0.0603 0.0603 0.5973 -0.5679 -0.4157 0.2719 -0.0518 0.0922 -0.1102 - 0.0457 0.0457 0.3531 -0.0361 -0.4121 0.1000 0.1000 0.1000 -0.4121 0.1000 - 0.1000 0.1000 0.5973 -0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 - 0.0362 0.0187 0.0103 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 --0.3854 0.3400 0.3400 0.3400 0.7341 -0.5894 -0.4157 0.2719 0.0337 0.0823 --0.1825 0.0603 0.0603 0.0603 0.5973 -0.5679 -0.4157 0.2719 0.0341 0.0864 --0.0316 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 0.5973 -0.5679 -0.4157 - 0.2719 0.0213 0.1124 -0.1231 0.1112 0.1112 -0.3119 0.1933 0.5973 -0.5679 --0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 -0.5679 -0.2548 0.0192 0.0391 - 0.0391 0.0189 0.0213 0.0213 -0.0070 0.0253 0.0253 -0.0266 0.0641 0.5896 --0.5748 -0.4157 0.2719 -0.0031 0.0850 -0.0036 0.0171 0.0171 -0.0645 0.0352 - 0.0352 0.6951 -0.6086 -0.9407 0.4251 0.4251 0.5973 -0.5679 -0.4157 0.2719 --0.0581 0.1360 -0.0074 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0.0295 -0.0011 --0.1906 0.1699 -0.2341 0.1656 0.3226 -0.5579 0.3992 -0.2341 0.1656 -0.1906 - 0.1699 0.5973 -0.5679 -0.4157 0.2719 -0.0581 0.1360 -0.0074 0.0367 0.0367 - 0.1868 -0.5432 0.1635 0.1435 -0.2795 0.3339 -0.2207 0.1862 0.5973 -0.5679 --0.5163 0.2936 0.0397 0.1105 0.0560 -0.0173 -0.0173 0.0136 -0.0425 -0.0425 - 0.8054 -0.8188 -0.8188 0.5366 -0.5819 -0.4157 0.2719 0.0188 0.0881 -0.0462 - 0.0402 0.0402 -0.0266 -0.3811 0.3649 0.2057 0.1392 -0.5727 0.1292 0.1147 - 0.5973 -0.5679 -0.4157 0.2719 -0.0597 0.0869 0.1303 0.0187 -0.3204 0.0882 - 0.0882 0.0882 -0.0430 0.0236 0.0236 -0.0660 0.0186 0.0186 0.0186 0.5973 --0.5679 -0.4157 0.2719 -0.0597 0.0869 0.1303 0.0187 -0.3204 0.0882 0.0882 - 0.0882 -0.0430 0.0236 0.0236 -0.0660 0.0186 0.0186 0.0186 0.5973 -0.5679 --0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 0.0103 0.0103 --0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 0.3400 0.3400 - 0.7341 -0.5894 -0.4157 0.2719 -0.0014 0.0876 -0.0152 0.0295 0.0295 -0.0011 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0.1297 --0.1704 0.1430 -0.1256 0.1330 0.5973 -0.5679 -0.4157 0.2719 0.0337 0.0823 --0.1825 0.0603 0.0603 0.0603 0.5973 -0.5679 -0.4157 0.2719 -0.0031 0.0850 --0.0036 0.0171 0.0171 -0.0645 0.0352 0.0352 0.6951 -0.6086 -0.9407 0.4251 - 0.4251 0.5973 -0.5679 -0.4157 0.2719 -0.0031 0.0850 -0.0036 0.0171 0.0171 --0.0645 0.0352 0.0352 0.6951 -0.6086 -0.9407 0.4251 0.4251 0.5973 -0.5679 --0.4157 0.2719 -0.0597 0.0869 0.1303 0.0187 -0.3204 0.0882 0.0882 0.0882 --0.0430 0.0236 0.0236 -0.0660 0.0186 0.0186 0.0186 0.5973 -0.5679 -0.4157 - 0.2719 0.0213 0.1124 -0.1231 0.1112 0.1112 -0.3119 0.1933 0.5973 -0.5679 --0.5163 0.2936 0.0397 0.1105 0.0560 -0.0173 -0.0173 0.0136 -0.0425 -0.0425 - 0.8054 -0.8188 -0.8188 0.5366 -0.5819 -0.4157 0.2719 -0.0252 0.0698 0.0698 - 0.5973 -0.5679 -0.4157 0.2719 -0.0237 0.0880 0.0342 0.0241 0.0241 0.0018 - 0.0440 0.0440 -0.2737 -0.0536 0.0684 0.0684 0.0684 0.5973 -0.5679 -0.4157 - 0.2719 0.0337 0.0823 -0.1825 0.0603 0.0603 0.0603 0.5973 -0.5679 -0.4157 - 0.2719 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0.0236 -0.0660 0.0186 0.0186 0.0186 0.5973 -0.5679 --0.4157 0.2719 -0.0581 0.1360 -0.0074 0.0367 0.0367 0.1868 -0.5432 0.1635 - 0.1435 -0.2795 0.3339 -0.2207 0.1862 0.5973 -0.5679 -0.3479 0.2747 -0.2637 - 0.1560 -0.0007 0.0327 0.0327 0.0390 0.0285 0.0285 0.0486 0.0687 0.0687 --0.5295 0.3456 0.8076 -0.8627 0.4478 0.4478 -0.8627 0.4478 0.4478 0.7341 --0.5894 -0.4157 0.2719 0.0341 0.0864 -0.0316 0.0488 0.0488 0.6462 -0.5554 --0.6376 0.4747 0.5973 -0.5679 -0.4157 0.2719 -0.0518 0.0922 -0.1102 0.0457 - 0.0457 0.3531 -0.0361 -0.4121 0.1000 0.1000 0.1000 -0.4121 0.1000 0.1000 - 0.1000 0.5973 -0.5679 -0.4157 0.2719 0.0337 0.0823 -0.1825 0.0603 0.0603 - 0.0603 0.5973 -0.5679 -0.4157 0.2719 0.0337 0.0823 -0.1825 0.0603 0.0603 - 0.0603 0.5973 -0.5679 -0.3479 0.2747 -0.2637 0.1560 -0.0007 0.0327 0.0327 - 0.0390 0.0285 0.0285 0.0486 0.0687 0.0687 -0.5295 0.3456 0.8076 -0.8627 - 0.4478 0.4478 -0.8627 0.4478 0.4478 0.7341 -0.5894 -0.4157 0.2719 0.0143 - 0.1048 -0.2041 0.0797 0.0797 0.7130 -0.5931 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-0.4121 0.1000 - 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 -0.5679 -0.4157 0.2719 --0.0875 0.0969 0.2985 -0.0297 -0.3192 0.0791 0.0791 0.0791 -0.3192 0.0791 - 0.0791 0.0791 0.5973 -0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 - 0.0362 0.0187 0.0103 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 --0.3854 0.3400 0.3400 0.3400 0.7341 -0.5894 -0.4157 0.2719 -0.0597 0.0869 - 0.1303 0.0187 -0.3204 0.0882 0.0882 0.0882 -0.0430 0.0236 0.0236 -0.0660 - 0.0186 0.0186 0.0186 0.5973 -0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 - 0.5973 -0.5679 -0.4157 0.2719 0.0341 0.0864 -0.0316 0.0488 0.0488 0.6462 --0.5554 -0.6376 0.4747 0.5973 -0.5679 -0.4157 0.2719 -0.0024 0.0978 -0.0343 - 0.0295 0.0295 0.0118 -0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 -0.1704 - 0.1430 -0.1256 0.1330 0.5973 -0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 - 0.5973 -0.5679 -0.4157 0.2719 -0.0518 0.0922 -0.1102 0.0457 0.0457 0.3531 --0.0361 -0.4121 0.1000 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 --0.5679 -0.4157 0.2719 0.0337 0.0823 -0.1825 0.0603 0.0603 0.0603 0.5973 --0.5679 -0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 0.0103 - 0.0103 -0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 0.3400 - 0.3400 0.7341 -0.5894 -0.4157 0.2719 0.0337 0.0823 -0.1825 0.0603 0.0603 - 0.0603 0.5973 -0.5679 -0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 -0.3192 - 0.0791 0.0791 0.0791 -0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 -0.2548 - 0.0192 0.0391 0.0391 0.0189 0.0213 0.0213 -0.0070 0.0253 0.0253 -0.0266 - 0.0641 0.5896 -0.5748 -0.5163 0.2936 0.0397 0.1105 0.0560 -0.0173 -0.0173 - 0.0136 -0.0425 -0.0425 0.8054 -0.8188 -0.8188 0.5366 -0.5819 -0.4157 0.2719 --0.0252 0.0698 0.0698 0.5973 -0.5679 -0.4157 0.2719 0.0188 0.0881 -0.0462 - 0.0402 0.0402 -0.0266 -0.3811 0.3649 0.2057 0.1392 -0.5727 0.1292 0.1147 - 0.5973 -0.5679 -0.5163 0.2936 0.0397 0.1105 0.0560 -0.0173 -0.0173 0.0136 --0.0425 -0.0425 0.8054 -0.8188 -0.8188 0.5366 -0.5819 -0.4157 0.2719 -0.0014 - 0.0876 -0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 -0.2341 0.1656 0.3226 --0.5579 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 -0.5679 -0.4157 0.2719 --0.0014 0.0876 -0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 -0.2341 0.1656 - 0.3226 -0.5579 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 -0.5679 -0.3479 - 0.2747 -0.2637 0.1560 -0.0007 0.0327 0.0327 0.0390 0.0285 0.0285 0.0486 - 0.0687 0.0687 -0.5295 0.3456 0.8076 -0.8627 0.4478 0.4478 -0.8627 0.4478 - 0.4478 0.7341 -0.5894 -0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 -0.3192 - 0.0791 0.0791 0.0791 -0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 -0.3479 - 0.2747 -0.2637 0.1560 -0.0007 0.0327 0.0327 0.0390 0.0285 0.0285 0.0486 - 0.0687 0.0687 -0.5295 0.3456 0.8076 -0.8627 0.4478 0.4478 -0.8627 0.4478 - 0.4478 0.7341 -0.5894 -0.5163 0.2936 0.0397 0.1105 0.0560 -0.0173 -0.0173 - 0.0136 -0.0425 -0.0425 0.8054 -0.8188 -0.8188 0.5366 -0.5819 -0.4157 0.2719 - 0.0341 0.0864 -0.0316 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 0.5973 --0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 -0.5679 -0.4157 0.2719 - 0.0341 0.0864 -0.0316 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 0.5973 --0.5679 -0.4157 0.2719 -0.0249 0.0843 0.2117 0.0352 0.0352 -0.6546 0.4275 - 0.5973 -0.5679 -0.2548 0.0192 0.0391 0.0391 0.0189 0.0213 0.0213 -0.0070 - 0.0253 0.0253 -0.0266 0.0641 0.5896 -0.5748 -0.4157 0.2719 -0.0875 0.0969 - 0.2985 -0.0297 -0.3192 0.0791 0.0791 0.0791 -0.3192 0.0791 0.0791 0.0791 - 0.5973 -0.5679 -0.4157 0.2719 -0.0024 0.0978 -0.0343 0.0295 0.0295 0.0118 --0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 -0.1704 0.1430 -0.1256 0.1330 - 0.5973 -0.5679 -0.4157 0.2719 -0.0275 0.1123 -0.0050 0.0339 0.0339 -0.1415 --0.1638 0.2062 -0.3418 0.3412 0.1380 -0.2601 0.1572 -0.1134 0.1417 -0.1972 - 0.1447 -0.2387 0.1700 0.1243 0.5973 -0.5679 -0.4157 0.2719 -0.0014 0.0876 --0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 -0.2341 0.1656 0.3226 -0.5579 - 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 -0.5679 -0.4157 0.2719 0.0337 - 0.0823 -0.1825 0.0603 0.0603 0.0603 0.5973 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0.1135 0.1135 --0.3854 0.3400 0.3400 0.3400 0.7341 -0.5894 -0.4157 0.2719 -0.0024 0.0978 --0.0343 0.0295 0.0295 0.0118 -0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 --0.1704 0.1430 -0.1256 0.1330 0.5973 -0.5679 -0.4157 0.2719 -0.0014 0.0876 --0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 -0.2341 0.1656 0.3226 -0.5579 - 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 -0.5679 -0.4157 0.2719 -0.0014 - 0.0876 -0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 -0.2341 0.1656 0.3226 --0.5579 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 -0.5679 -0.4157 0.2719 - 0.0337 0.0823 -0.1825 0.0603 0.0603 0.0603 0.5973 -0.5679 -0.4157 0.2719 --0.0249 0.0843 0.2117 0.0352 0.0352 -0.6546 0.4275 0.5973 -0.5679 -0.4157 - 0.2719 0.0341 0.0864 -0.0316 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 - 0.5973 -0.5679 -0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 -0.3192 0.0791 - 0.0791 0.0791 -0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 -0.4157 0.2719 --0.0275 0.1123 -0.0050 0.0339 0.0339 -0.1415 -0.1638 0.2062 -0.3418 0.3412 - 0.1380 -0.2601 0.1572 -0.1134 0.1417 -0.1972 0.1447 -0.2387 0.1700 0.1243 - 0.5973 -0.5679 -0.4157 0.2719 -0.0249 0.0843 0.2117 0.0352 0.0352 -0.6546 - 0.4275 0.5973 -0.5679 -0.4157 0.2719 -0.0024 0.0978 -0.0343 0.0295 0.0295 - 0.0118 -0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 -0.1704 0.1430 -0.1256 - 0.1330 0.5973 -0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 -0.5679 --0.4157 0.2719 -0.0875 0.0969 0.2985 -0.0297 -0.3192 0.0791 0.0791 0.0791 --0.3192 0.0791 0.0791 0.0791 0.5973 -0.5679 -0.4157 0.2719 -0.0389 0.1007 - 0.3654 0.0043 -0.2438 0.0642 0.0642 0.0642 -0.6761 0.4102 0.5973 -0.5679 --0.4157 0.2719 -0.0518 0.0922 -0.1102 0.0457 0.0457 0.3531 -0.0361 -0.4121 - 0.1000 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 -0.5679 -0.4157 - 0.2719 -0.0014 0.0876 -0.0152 0.0295 0.0295 -0.0011 -0.1906 0.1699 -0.2341 - 0.1656 0.3226 -0.5579 0.3992 -0.2341 0.1656 -0.1906 0.1699 0.5973 -0.5679 --0.5163 0.2936 0.0397 0.1105 0.0560 -0.0173 -0.0173 0.0136 -0.0425 -0.0425 - 0.8054 -0.8188 -0.8188 0.5366 -0.5819 -0.4157 0.2719 -0.0518 0.0922 -0.1102 - 0.0457 0.0457 0.3531 -0.0361 -0.4121 0.1000 0.1000 0.1000 -0.4121 0.1000 - 0.1000 0.1000 0.5973 -0.5679 -0.4157 0.2719 -0.0518 0.0922 -0.1102 0.0457 - 0.0457 0.3531 -0.0361 -0.4121 0.1000 0.1000 0.1000 -0.4121 0.1000 0.1000 - 0.1000 0.5973 -0.5679 -0.4157 0.2719 -0.0389 0.1007 0.3654 0.0043 -0.2438 - 0.0642 0.0642 0.0642 -0.6761 0.4102 0.5973 -0.5679 -0.4157 0.2719 -0.0581 - 0.1360 -0.0074 0.0367 0.0367 0.1868 -0.5432 0.1635 0.1435 -0.2795 0.3339 --0.2207 0.1862 0.5973 -0.5679 -0.4157 0.2719 0.0213 0.1124 -0.1231 0.1112 - 0.1112 -0.3119 0.1933 0.5973 -0.5679 -0.4157 0.2719 0.0341 0.0864 -0.0316 - 0.0488 0.0488 0.6462 -0.5554 -0.6376 0.4747 0.5973 -0.5679 -0.4157 0.2719 --0.0249 0.0843 0.2117 0.0352 0.0352 -0.6546 0.4275 0.5973 -0.5679 -0.4157 - 0.2719 -0.0249 0.0843 0.2117 0.0352 0.0352 -0.6546 0.4275 0.5973 -0.5679 --0.4157 0.2719 -0.0031 0.0850 -0.0036 0.0171 0.0171 -0.0645 0.0352 0.0352 - 0.6951 -0.6086 -0.9407 0.4251 0.4251 0.5973 -0.5679 -0.4157 0.2719 -0.0249 - 0.0843 0.2117 0.0352 0.0352 -0.6546 0.4275 0.5973 -0.5679 -0.2548 0.0192 - 0.0391 0.0391 0.0189 0.0213 0.0213 -0.0070 0.0253 0.0253 -0.0266 0.0641 - 0.5896 -0.5748 -0.2548 0.0192 0.0391 0.0391 0.0189 0.0213 0.0213 -0.0070 - 0.0253 0.0253 -0.0266 0.0641 0.5896 -0.5748 -0.4157 0.2719 -0.0389 0.1007 - 0.3654 0.0043 -0.2438 0.0642 0.0642 0.0642 -0.6761 0.4102 0.5973 -0.5679 --0.3479 0.2747 -0.2400 0.1426 -0.0094 0.0362 0.0362 0.0187 0.0103 0.0103 --0.0479 0.0621 0.0621 -0.0143 0.1135 0.1135 -0.3854 0.3400 0.3400 0.3400 - 0.7341 -0.5894 -0.4157 0.2719 -0.0024 0.0978 -0.0343 0.0295 0.0295 0.0118 --0.1256 0.1330 -0.1704 0.1430 -0.1072 0.1297 -0.1704 0.1430 -0.1256 0.1330 - 0.5973 -0.5679 -0.4157 0.2719 -0.0518 0.0922 -0.1102 0.0457 0.0457 0.3531 --0.0361 -0.4121 0.1000 0.1000 0.1000 -0.4121 0.1000 0.1000 0.1000 0.5973 --0.5679 -0.5163 0.2936 0.0397 0.1105 0.0560 -0.0173 -0.0173 0.0136 -0.0425 --0.0425 0.8054 -0.8188 -0.8188 0.5366 -0.5819 -0.4157 0.2719 -0.0518 0.0922 --0.1102 0.0457 0.0457 0.3531 -0.0361 -0.4121 0.1000 0.1000 0.1000 -0.4121 - 0.1000 0.1000 0.1000 0.5973 -0.5679 -0.4157 0.2719 -0.0597 0.0869 0.1303 - 0.0187 -0.3204 0.0882 0.0882 0.0882 -0.0430 0.0236 0.0236 -0.0660 0.0186 - 0.0186 0.0186 0.5973 -0.5679 -0.4157 0.2719 -0.0252 0.0698 0.0698 0.5973 --0.5679 -0.4157 0.2719 -0.0597 0.0869 0.1303 0.0187 -0.3204 0.0882 0.0882 - 0.0882 -0.0430 0.0236 0.0236 -0.0660 0.0186 0.0186 0.0186 0.5973 -0.5679 --0.4157 0.2719 0.0337 0.0823 -0.1825 0.0603 0.0603 0.0603 0.5973 -0.5679 --0.4157 0.2719 -0.0031 0.0850 -0.0036 0.0171 0.0171 -0.0645 0.0352 0.0352 - 0.6951 -0.6086 -0.9407 0.4251 0.4251 0.5973 -0.5679 -0.4157 0.2719 -0.0252 - 0.0698 0.0698 0.5973 -0.5679 -0.4157 0.2719 -0.0031 0.0850 -0.0036 0.0171 - 0.0171 -0.0645 0.0352 0.0352 0.6951 -0.6086 -0.9407 0.4251 0.4251 0.5973 --0.5679 -0.4157 0.2719 -0.0237 0.0880 0.0342 0.0241 0.0241 0.0018 0.0440 - 0.0440 -0.2737 -0.0536 0.0684 0.0684 0.0684 0.5973 -0.5679 -0.4157 0.2719 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0.4170 0.4170 --0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 - 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 - 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 --0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 - 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 - 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 --0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 - 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 - 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 --0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 - 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 - 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 --0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 - 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 - 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 --0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 - 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 - 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 --0.8340 0.4170 0.4170 - 1146 196 0 = No. of charge groups, no of solvent cgps, switch atoms flag. nat_cgp, iswitch / atom list: - 6 1 - 1 2 3 4 5 6 - 14 7 - 7 8 9 10 11 12 13 14 15 16 17 18 19 - 20 - 16 21 - 21 22 23 24 25 26 27 28 29 30 31 32 33 - 34 35 36 - 20 37 - 37 38 39 40 41 42 43 44 45 46 47 48 49 - 50 51 52 53 54 55 56 - 17 57 - 57 58 59 60 61 62 63 64 65 66 67 68 69 - 70 71 72 73 - 22 74 - 74 75 76 77 78 79 80 81 82 83 84 85 86 - 87 88 89 90 91 92 93 94 95 - 21 120 - 120 121 122 123 124 125 126 127 128 129 130 131 132 - 133 134 135 136 137 138 139 140 - 19 141 - 141 142 143 144 145 146 147 148 149 150 151 152 153 - 154 155 156 157 158 159 - 22 160 - 160 161 162 163 164 165 166 167 168 169 170 171 172 - 173 174 175 176 177 178 179 180 181 - 22 182 - 182 183 184 185 186 187 188 189 190 191 192 193 194 - 195 196 197 198 199 200 201 202 203 - 19 204 - 204 205 206 207 208 209 210 211 212 213 214 215 216 - 217 218 219 220 221 222 - 24 223 - 223 224 225 226 227 228 229 230 231 232 233 234 235 - 236 237 238 239 240 241 242 243 244 245 246 - 13 247 - 247 248 249 250 251 252 253 254 255 256 257 258 259 - 19 260 - 260 261 262 263 264 265 266 267 268 269 270 271 272 - 273 274 275 276 277 278 - 7 279 - 279 280 281 282 283 284 285 - 15 286 - 286 287 288 289 290 291 292 293 294 295 296 297 298 - 299 300 - 7 301 - 301 302 303 304 305 306 307 - 18 308 - 308 309 310 311 312 313 314 315 316 317 318 319 320 - 321 322 323 324 325 - 20 326 - 326 327 328 329 330 331 332 333 334 335 336 337 338 - 339 340 341 342 343 344 345 - 7 346 - 346 347 348 349 350 351 352 - 22 353 - 353 354 355 356 357 358 359 360 361 362 363 364 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613 614 - 615 616 617 - 10 618 - 618 619 620 621 622 623 624 625 626 627 - 16 628 - 628 629 630 631 632 633 634 635 636 637 638 639 640 - 641 642 643 - 22 644 - 644 645 646 647 648 649 650 651 652 653 654 655 656 - 657 658 659 660 661 662 663 664 665 - 10 666 - 666 667 668 669 670 671 672 673 674 675 - 19 676 - 676 677 678 679 680 681 682 683 684 685 686 687 688 - 689 690 691 692 693 694 - 22 695 - 695 696 697 698 699 700 701 702 703 704 705 706 707 - 708 709 710 711 712 713 714 715 716 - 10 717 - 717 718 719 720 721 722 723 724 725 726 - 13 727 - 727 728 729 730 731 732 733 734 735 736 737 738 739 - 11 740 - 740 741 742 743 744 745 746 747 748 749 750 - 7 751 - 751 752 753 754 755 756 757 - 17 772 - 772 773 774 775 776 777 778 779 780 781 782 783 784 - 785 786 787 788 - 17 789 - 789 790 791 792 793 794 795 796 797 798 799 800 801 - 802 803 804 805 - 24 806 - 806 807 808 809 810 811 812 813 814 815 816 817 818 - 819 820 821 822 823 824 825 826 827 828 829 - 11 830 - 830 831 832 833 834 835 836 837 838 839 840 - 7 841 - 841 842 843 844 845 846 847 - 24 848 - 848 849 850 851 852 853 854 855 856 857 858 859 860 - 861 862 863 864 865 866 867 868 869 870 871 - 22 872 - 872 873 874 875 876 877 878 879 880 881 882 883 884 - 885 886 887 888 889 890 891 892 893 - 17 894 - 894 895 896 897 898 899 900 901 902 903 904 905 906 - 907 908 909 910 - 15 911 - 911 912 913 914 915 916 917 918 919 920 921 922 923 - 924 925 - 19 926 - 926 927 928 929 930 931 932 933 934 935 936 937 938 - 939 940 941 942 943 944 - 13 945 - 945 946 947 948 949 950 951 952 953 954 955 956 957 - 19 958 - 958 959 960 961 962 963 964 965 966 967 968 969 970 - 971 972 973 974 975 976 - 19 977 - 977 978 979 980 981 982 983 984 985 986 987 988 989 - 990 991 992 993 994 995 - 24 996 - 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 - 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 - 14 1020 - 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 - 1033 - 19 1034 - 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 - 1047 1048 1049 1050 1051 1052 - 21 1053 - 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 - 1066 1067 1068 1069 1070 1071 1072 1073 - 17 1074 - 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 - 1087 1088 1089 1090 - 15 1091 - 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 - 1104 1105 - 17 1106 - 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 - 1119 1120 1121 1122 - 19 1123 - 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 - 1136 1137 1138 1139 1140 1141 - 19 1142 - 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 - 1155 1156 1157 1158 1159 1160 - 22 1161 - 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 - 1174 1175 1176 1177 1178 1179 1180 1181 1182 - 21 1183 - 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 - 1196 1197 1198 1199 1200 1201 1202 1203 - 22 1204 - 1204 1205 1206 1207 1208 1209 1210 1211 1212 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1421 1422 - 1423 1424 1425 - 17 1426 - 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 - 1439 1440 1441 1442 - 15 1443 - 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 - 1456 1457 - 21 1458 - 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 - 1471 1472 1473 1474 1475 1476 1477 1478 - 16 1479 - 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 - 1492 1493 1494 - 14 1495 - 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 - 1508 - 19 1509 - 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 - 1522 1523 1524 1525 1526 1527 - 7 1528 - 1528 1529 1530 1531 1532 1533 1534 - 11 1535 - 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 - 19 1546 - 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 - 1559 1560 1561 1562 1563 1564 - 24 1565 - 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 - 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 - 13 1589 - 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 - 21 1602 - 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 - 1615 1616 1617 1618 1619 1620 1621 1622 - 19 1623 - 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 - 1636 1637 1638 1639 1640 1641 - 14 1642 - 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 - 1655 - 24 1656 - 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 - 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 - 17 1680 - 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 - 1693 1694 1695 1696 - 11 1697 - 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 - 19 1708 - 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 - 1721 1722 1723 1724 1725 1726 - 7 1727 - 1727 1728 1729 1730 1731 1732 1733 - 10 1753 - 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 - 17 1763 - 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 - 1776 1777 1778 1779 - 19 1780 - 1780 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-10000000000000000000000000100000000111110000000000000000000000000000000000000000 -00011111000000000000000000000000000000000000000000000000000000000000000000000000 -00000000000000000000000000000000000000000000000000000000000000000000000000000000 -00000000000000000000000000000000000000000000000000000000000010000000000000000000 -00000000000000000000000000000011000000000000000000000001000000000000000000000000 -0000000000000000000000000 - 0 = No. of long exclusions (>max_nbr_range). pairlist: - 1242 292 = No. of residues, No of solute residues. start atoms: - 1 7 21 37 57 74 96 120 141 160 182 204 223 - 247 260 279 286 301 308 326 346 353 375 391 402 421 - 442 453 474 487 501 515 529 542 549 563 570 585 602 - 618 628 644 666 676 695 717 727 740 751 758 772 789 - 806 830 841 848 872 894 911 926 945 958 977 996 1020 - 1034 1053 1074 1091 1106 1123 1142 1161 1183 1204 1226 1233 1244 - 1255 1270 1283 1300 1307 1322 1344 1355 1374 1391 1410 1426 1443 - 1458 1479 1495 1509 1528 1535 1546 1565 1589 1602 1623 1642 1656 - 1680 1697 1708 1727 1734 1753 1763 1780 1799 1818 1837 1857 1867 - 1884 1901 1920 1931 1946 1953 1970 1980 2001 2020 2037 2047 2064 - 2081 2102 2121 2138 2162 2175 2194 2204 2214 2238 2252 2268 2287 - 2306 2319 2333 2346 2370 2389 2405 2427 2446 2453 2466 2486 2493 - 2512 2522 2544 2554 2570 2584 2599 2606 2623 2638 2659 2680 2704 - 2720 2744 2759 2772 2779 2792 2803 2817 2833 2853 2877 2898 2908 - 2922 2937 2948 2967 2989 3004 3025 3047 3067 3088 3109 3119 3130 - 3143 3159 3183 3194 3214 3221 3237 3251 3270 3291 3306 3325 3344 - 3358 3375 3386 3399 3410 3421 3438 3449 3463 3477 3491 3513 3533 - 3552 3567 3586 3605 3612 3631 3641 3658 3665 3682 3699 3713 3729 - 3748 3772 3791 3805 3820 3839 3858 3873 3897 3904 3919 3943 3962 - 3976 4000 4014 4027 4049 4060 4074 4085 4100 4116 4137 4154 4173 - 4190 4212 4226 4237 4261 4276 4290 4305 4315 4326 4346 4370 4384 - 4398 4418 4433 4447 4466 4485 4499 4518 4537 4559 4573 4589 4606 - 4621 4643 4664 4681 4687 4719 4754 4757 4760 4763 4766 4769 4772 - 4775 4778 4781 4784 4787 4790 4793 4796 4799 4802 4805 4808 4811 - 4814 4817 4820 4823 4826 4829 4832 4835 4838 4841 4844 4847 4850 - 4853 4856 4859 4862 4865 4868 4871 4874 4877 4880 4883 4886 4889 - 4892 4895 4898 4901 4904 4907 4910 4913 4916 4919 4922 4925 4928 - 4931 4934 4937 4940 4943 4946 4949 4952 4955 4958 4961 4964 4967 - 4970 4973 4976 4979 4982 4985 4988 4991 4994 4997 5000 5003 5006 - 5009 5012 5015 5018 5021 5024 5027 5030 5033 5036 5039 5042 5045 - 5048 5051 5054 5057 5060 5063 5066 5069 5072 5075 5078 5081 5084 - 5087 5090 5093 5096 5099 5102 5105 5108 5111 5114 5117 5120 5123 - 5126 5129 5132 5135 5138 5141 5144 5147 5150 5153 5156 5159 5162 - 5165 5168 5171 5174 5177 5180 5183 5186 5189 5192 5195 5198 5201 - 5204 5207 5210 5213 5216 5219 5222 5225 5228 5231 5234 5237 5240 - 5243 5246 5249 5252 5255 5258 5261 5264 5267 5270 5273 5276 5279 - 5282 5285 5288 5291 5294 5297 5300 5303 5306 5309 5312 5315 5318 - 5321 5324 5327 5330 5333 5336 5339 5342 5345 5348 5351 5354 5357 - 5360 5363 5366 5369 5372 5375 5378 5381 5384 5387 5390 5393 5396 - 5399 5402 5405 5408 5411 5414 5417 5420 5423 5426 5429 5432 5435 - 5438 5441 5444 5447 5450 5453 5456 5459 5462 5465 5468 5471 5474 - 5477 5480 5483 5486 5489 5492 5495 5498 5501 5504 5507 5510 5513 - 5516 5519 5522 5525 5528 5531 5534 5537 5540 5543 5546 5549 5552 - 5555 5558 5561 5564 5567 5570 5573 5576 5579 5582 5585 5588 5591 - 5594 5597 5600 5603 5606 5609 5612 5615 5618 5621 5624 5627 5630 - 5633 5636 5639 5642 5645 5648 5651 5654 5657 5660 5663 5666 5669 - 5672 5675 5678 5681 5684 5687 5690 5693 5696 5699 5702 5705 5708 - 5711 5714 5717 5720 5723 5726 5729 5732 5735 5738 5741 5744 5747 - 5750 5753 5756 5759 5762 5765 5768 5771 5774 5777 5780 5783 5786 - 5789 5792 5795 5798 5801 5804 5807 5810 5813 5816 5819 5822 5825 - 5828 5831 5834 5837 5840 5843 5846 5849 5852 5855 5858 5861 5864 - 5867 5870 5873 5876 5879 5882 5885 5888 5891 5894 5897 5900 5903 - 5906 5909 5912 5915 5918 5921 5924 5927 5930 5933 5936 5939 5942 - 5945 5948 5951 5954 5957 5960 5963 5966 5969 5972 5975 5978 5981 - 5984 5987 5990 5993 5996 5999 6002 6005 6008 6011 6014 6017 6020 - 6023 6026 6029 6032 6035 6038 6041 6044 6047 6050 6053 6056 6059 - 6062 6065 6068 6071 6074 6077 6080 6083 6086 6089 6092 6095 6098 - 6101 6104 6107 6110 6113 6116 6119 6122 6125 6128 6131 6134 6137 - 6140 6143 6146 6149 6152 6155 6158 6161 6164 6167 6170 6173 6176 - 6179 6182 6185 6188 6191 6194 6197 6200 6203 6206 6209 6212 6215 - 6218 6221 6224 6227 6230 6233 6236 6239 6242 6245 6248 6251 6254 - 6257 6260 6263 6266 6269 6272 6275 6278 6281 6284 6287 6290 6293 - 6296 6299 6302 6305 6308 6311 6314 6317 6320 6323 6326 6329 6332 - 6335 6338 6341 6344 6347 6350 6353 6356 6359 6362 6365 6368 6371 - 6374 6377 6380 6383 6386 6389 6392 6395 6398 6401 6404 6407 6410 - 6413 6416 6419 6422 6425 6428 6431 6434 6437 6440 6443 6446 6449 - 6452 6455 6458 6461 6464 6467 6470 6473 6476 6479 6482 6485 6488 - 6491 6494 6497 6500 6503 6506 6509 6512 6515 6518 6521 6524 6527 - 6530 6533 6536 6539 6542 6545 6548 6551 6554 6557 6560 6563 6566 - 6569 6572 6575 6578 6581 6584 6587 6590 6593 6596 6599 6602 6605 - 6608 6611 6614 6617 6620 6623 6626 6629 6632 6635 6638 6641 6644 - 6647 6650 6653 6656 6659 6662 6665 6668 6671 6674 6677 6680 6683 - 6686 6689 6692 6695 6698 6701 6704 6707 6710 6713 6716 6719 6722 - 6725 6728 6731 6734 6737 6740 6743 6746 6749 6752 6755 6758 6761 - 6764 6767 6770 6773 6776 6779 6782 6785 6788 6791 6794 6797 6800 - 6803 6806 6809 6812 6815 6818 6821 6824 6827 6830 6833 6836 6839 - 6842 6845 6848 6851 6854 6857 6860 6863 6866 6869 6872 6875 6878 - 6881 6884 6887 6890 6893 6896 6899 6902 6905 6908 6911 6914 6917 - 6920 6923 6926 6929 6932 6935 6938 6941 6944 6947 6950 6953 6956 - 6959 6962 6965 6968 6971 6974 6977 6980 6983 6986 6989 6992 6995 - 6998 7001 7004 7007 7010 7013 7016 7019 7022 7025 7028 7031 7034 - 7037 7040 7043 7046 7049 7052 7055 7058 7061 7064 7067 7070 7073 - 7076 7079 7082 7085 7088 7091 7094 7097 7100 7103 7106 7109 7112 - 7115 7118 7121 7124 7127 7130 7133 7136 7139 7142 7145 7148 7151 - 7154 7157 7160 7163 7166 7169 7172 7175 7178 7181 7184 7187 7190 - 7193 7196 7199 7202 7205 7208 7211 7214 7217 7220 7223 7226 7229 - 7232 7235 7238 7241 7244 7247 7250 7253 7256 7259 7262 7265 7268 - 7271 7274 7277 7280 7283 7286 7289 7292 7295 7298 7301 7304 7307 - 7310 7313 7316 7319 7322 7325 7328 7331 7334 7337 7340 7343 7346 - 7349 7352 7355 7358 7361 7364 7367 7370 7373 7376 7379 7382 7385 - 7388 7391 7394 7397 7400 7403 7406 7409 7412 7415 7418 7421 7424 - 7427 7430 7433 7436 7439 7442 7445 7448 7451 7454 7457 7460 7463 - 7466 7469 7472 7475 7478 7481 7484 7487 7490 7493 7496 7499 7502 - 7505 7508 7511 7514 7517 7520 7523 7526 7529 7532 7535 7538 7541 - 7544 7547 7550 7553 7556 7559 7562 7565 7568 7571 7574 7577 7580 - 7583 7586 7589 7592 7595 7598 7601 -Sequence: -ACE THR VAL PHE HIE LYS ARG TYR LEU LYS LYS ILE ARG ASH LEU GLY -GLU GLY HIP PHE GLY LYS VAL SER LEU TYR CYS TYR ASH PRO THR ASN -ASH GLY THR GLY GLU MET VAL ALA VAL LYS ALA LEU LYS ALA ASH CYS -GLY PRO GLN HIE ARG SER GLY TRP LYS GLN GLU ILE ASH ILE LEU ARG -THR LEU TYR HIE GLU HID ILE ILE LYS TYR LYS GLY CYS CYS GLU ASH -GLN GLY GLU LYS SER LEU GLN LEU VAL MET GLU TYR VAL PRO LEU GLY -SER LEU ARG ASH TYR LEU PRO ARG HID SER ILE GLY LEU ALA GLN LEU -LEU LEU PHE ALA GLN GLN ILE CYS GLU GLY MET ALA TYR LEU HIE ALA -GLN HID TYR ILE HIE ARG ASH LEU ALA ALA ARG ASN VAL LEU LEU ASH -ASN ASH ARG LEU VAL LYS ILE GLY ASH PHE GLY LEU ALA LYS ALA VAL -PRO GLU GLY HID GLU TYR TYR ARG VAL ARG GLU ASH GLY ASH SER PRO -VAL PHE TRP TYR ALA PRO GLU CYS LEU LYS GLU TYR LYS PHE TYR TYR -ALA SER ASH VAL TRP SER PHE GLY VAL THR LEU TYR GLU LEU LEU THR -HIE CYS ASH SER SER GLN SER PRO PRO THR LYS PHE LEU GLU LEU ILE -GLY ILE ALA GLN GLY GLN MET THR VAL LEU ARG LEU THR GLU LEU LEU -GLU ARG GLY GLU ARG LEU PRO ARG PRO ASH LYS CYS PRO CYS GLU VAL -TYR HIE LEU MET LYS ASN CYS TRP GLU THR GLU ALA SER PHE ARG PRO -THR PHE GLU ASN LEU ILE PRO ILE LEU LYS THR VAL HID GLU LYS TYR -GLN NME LIG LID HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH -HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH - 953 = No. of separate molecules. start atoms: - 1 4687 4719 4754 4757 4760 4763 4766 4769 4772 4775 4778 4781 - 4784 4787 4790 4793 4796 4799 4802 4805 4808 4811 4814 4817 4820 - 4823 4826 4829 4832 4835 4838 4841 4844 4847 4850 4853 4856 4859 - 4862 4865 4868 4871 4874 4877 4880 4883 4886 4889 4892 4895 4898 - 4901 4904 4907 4910 4913 4916 4919 4922 4925 4928 4931 4934 4937 - 4940 4943 4946 4949 4952 4955 4958 4961 4964 4967 4970 4973 4976 - 4979 4982 4985 4988 4991 4994 4997 5000 5003 5006 5009 5012 5015 - 5018 5021 5024 5027 5030 5033 5036 5039 5042 5045 5048 5051 5054 - 5057 5060 5063 5066 5069 5072 5075 5078 5081 5084 5087 5090 5093 - 5096 5099 5102 5105 5108 5111 5114 5117 5120 5123 5126 5129 5132 - 5135 5138 5141 5144 5147 5150 5153 5156 5159 5162 5165 5168 5171 - 5174 5177 5180 5183 5186 5189 5192 5195 5198 5201 5204 5207 5210 - 5213 5216 5219 5222 5225 5228 5231 5234 5237 5240 5243 5246 5249 - 5252 5255 5258 5261 5264 5267 5270 5273 5276 5279 5282 5285 5288 - 5291 5294 5297 5300 5303 5306 5309 5312 5315 5318 5321 5324 5327 - 5330 5333 5336 5339 5342 5345 5348 5351 5354 5357 5360 5363 5366 - 5369 5372 5375 5378 5381 5384 5387 5390 5393 5396 5399 5402 5405 - 5408 5411 5414 5417 5420 5423 5426 5429 5432 5435 5438 5441 5444 - 5447 5450 5453 5456 5459 5462 5465 5468 5471 5474 5477 5480 5483 - 5486 5489 5492 5495 5498 5501 5504 5507 5510 5513 5516 5519 5522 - 5525 5528 5531 5534 5537 5540 5543 5546 5549 5552 5555 5558 5561 - 5564 5567 5570 5573 5576 5579 5582 5585 5588 5591 5594 5597 5600 - 5603 5606 5609 5612 5615 5618 5621 5624 5627 5630 5633 5636 5639 - 5642 5645 5648 5651 5654 5657 5660 5663 5666 5669 5672 5675 5678 - 5681 5684 5687 5690 5693 5696 5699 5702 5705 5708 5711 5714 5717 - 5720 5723 5726 5729 5732 5735 5738 5741 5744 5747 5750 5753 5756 - 5759 5762 5765 5768 5771 5774 5777 5780 5783 5786 5789 5792 5795 - 5798 5801 5804 5807 5810 5813 5816 5819 5822 5825 5828 5831 5834 - 5837 5840 5843 5846 5849 5852 5855 5858 5861 5864 5867 5870 5873 - 5876 5879 5882 5885 5888 5891 5894 5897 5900 5903 5906 5909 5912 - 5915 5918 5921 5924 5927 5930 5933 5936 5939 5942 5945 5948 5951 - 5954 5957 5960 5963 5966 5969 5972 5975 5978 5981 5984 5987 5990 - 5993 5996 5999 6002 6005 6008 6011 6014 6017 6020 6023 6026 6029 - 6032 6035 6038 6041 6044 6047 6050 6053 6056 6059 6062 6065 6068 - 6071 6074 6077 6080 6083 6086 6089 6092 6095 6098 6101 6104 6107 - 6110 6113 6116 6119 6122 6125 6128 6131 6134 6137 6140 6143 6146 - 6149 6152 6155 6158 6161 6164 6167 6170 6173 6176 6179 6182 6185 - 6188 6191 6194 6197 6200 6203 6206 6209 6212 6215 6218 6221 6224 - 6227 6230 6233 6236 6239 6242 6245 6248 6251 6254 6257 6260 6263 - 6266 6269 6272 6275 6278 6281 6284 6287 6290 6293 6296 6299 6302 - 6305 6308 6311 6314 6317 6320 6323 6326 6329 6332 6335 6338 6341 - 6344 6347 6350 6353 6356 6359 6362 6365 6368 6371 6374 6377 6380 - 6383 6386 6389 6392 6395 6398 6401 6404 6407 6410 6413 6416 6419 - 6422 6425 6428 6431 6434 6437 6440 6443 6446 6449 6452 6455 6458 - 6461 6464 6467 6470 6473 6476 6479 6482 6485 6488 6491 6494 6497 - 6500 6503 6506 6509 6512 6515 6518 6521 6524 6527 6530 6533 6536 - 6539 6542 6545 6548 6551 6554 6557 6560 6563 6566 6569 6572 6575 - 6578 6581 6584 6587 6590 6593 6596 6599 6602 6605 6608 6611 6614 - 6617 6620 6623 6626 6629 6632 6635 6638 6641 6644 6647 6650 6653 - 6656 6659 6662 6665 6668 6671 6674 6677 6680 6683 6686 6689 6692 - 6695 6698 6701 6704 6707 6710 6713 6716 6719 6722 6725 6728 6731 - 6734 6737 6740 6743 6746 6749 6752 6755 6758 6761 6764 6767 6770 - 6773 6776 6779 6782 6785 6788 6791 6794 6797 6800 6803 6806 6809 - 6812 6815 6818 6821 6824 6827 6830 6833 6836 6839 6842 6845 6848 - 6851 6854 6857 6860 6863 6866 6869 6872 6875 6878 6881 6884 6887 - 6890 6893 6896 6899 6902 6905 6908 6911 6914 6917 6920 6923 6926 - 6929 6932 6935 6938 6941 6944 6947 6950 6953 6956 6959 6962 6965 - 6968 6971 6974 6977 6980 6983 6986 6989 6992 6995 6998 7001 7004 - 7007 7010 7013 7016 7019 7022 7025 7028 7031 7034 7037 7040 7043 - 7046 7049 7052 7055 7058 7061 7064 7067 7070 7073 7076 7079 7082 - 7085 7088 7091 7094 7097 7100 7103 7106 7109 7112 7115 7118 7121 - 7124 7127 7130 7133 7136 7139 7142 7145 7148 7151 7154 7157 7160 - 7163 7166 7169 7172 7175 7178 7181 7184 7187 7190 7193 7196 7199 - 7202 7205 7208 7211 7214 7217 7220 7223 7226 7229 7232 7235 7238 - 7241 7244 7247 7250 7253 7256 7259 7262 7265 7268 7271 7274 7277 - 7280 7283 7286 7289 7292 7295 7298 7301 7304 7307 7310 7313 7316 - 7319 7322 7325 7328 7331 7334 7337 7340 7343 7346 7349 7352 7355 - 7358 7361 7364 7367 7370 7373 7376 7379 7382 7385 7388 7391 7394 - 7397 7400 7403 7406 7409 7412 7415 7418 7421 7424 7427 7430 7433 - 7436 7439 7442 7445 7448 7451 7454 7457 7460 7463 7466 7469 7472 - 7475 7478 7481 7484 7487 7490 7493 7496 7499 7502 7505 7508 7511 - 7514 7517 7520 7523 7526 7529 7532 7535 7538 7541 7544 7547 7550 - 7553 7556 7559 7562 7565 7568 7571 7574 7577 7580 7583 7586 7589 - 7592 7595 7598 7601 - 163 = No. of atom types: -2C 3C Br C C0 C4 C5 C8 -CA CB CC CD CI CK CM CN -CO CP CQ CR CS 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-FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -FFF diff --git a/test/qgpu/amber_vdw_arithmetic/ejm_31.lib b/test/qgpu/amber_vdw_arithmetic/ejm_31.lib deleted file mode 100644 index 9894d088..00000000 --- a/test/qgpu/amber_vdw_arithmetic/ejm_31.lib +++ /dev/null @@ -1,90 +0,0 @@ -{LIG} ! atoms no 32 total charge 0.000 - -[info] - SYBYLtype RESIDUE - -[atoms] - 1 C1 c1 -0.136 - 2 C2 c2 0.053 - 3 C3 c3 -0.13 - 4 C4 c4 0.128 - 5 C5 c5 0.691 - 6 C6 c6 -0.268 - 7 C7 c7 0.448 - 8 C8 c8 0.053 - 9 C9 c9 -0.094 - 10 C10 c10 -0.13 - 11 Cl11 cl11 -0.06 - 12 O12 o12 -0.548 - 13 N13 n13 -0.48 - 14 N14 n14 -0.71 - 15 C15 c15 0.561 - 16 C16 c16 -0.341 - 17 N17 n17 -0.559 - 18 C18 c18 0.689 - 19 O19 o19 -0.553 - 20 C20 c20 -0.181 - 21 Cl21 cl21 -0.06 - 22 H22 h22 0.155 - 23 H23 h23 0.169 - 24 H24 h24 0.021 - 25 H25 h25 0.145 - 26 H26 h26 0.155 - 27 H27 h27 0.324 - 28 H28 h28 0.138 - 29 H29 h29 0.313 - 30 H30 h30 0.07 - 31 H31 h31 0.07 - 32 H32 h32 0.07 - -[bonds] -C1 C2 -C1 C5 -C1 C8 -C2 C3 -C2 Cl11 -C3 C9 -C3 H22 -C4 C6 -C4 N13 -C4 C16 -C5 O12 -C5 N13 -C6 C7 -C6 H23 -C7 N14 -C7 H24 -C8 C10 -C8 Cl21 -C9 C10 -C9 H25 -C10 H26 -N13 H27 -N14 C15 -C15 C16 -C15 N17 -C16 H28 -N17 C18 -N17 H29 -C18 O19 -C18 C20 -C20 H30 -C20 H31 -C20 H32 - -[impropers] -C1 C2 C3 Cl11 -C1 C5 O12 N13 -C1 C8 C10 Cl21 -C2 C1 C5 C8 -C2 C3 C9 H22 -C3 C9 C10 H25 -C4 C6 C7 H23 -C4 N13 C5 H27 -C4 C16 C15 H28 -C6 C4 N13 C16 -C6 C7 N14 H24 -C8 C10 C9 H26 -N14 C15 C16 N17 -C15 N17 C18 H29 -N17 C18 O19 C20 diff --git a/test/qgpu/amber_vdw_arithmetic/ejm_42_renumber.lib b/test/qgpu/amber_vdw_arithmetic/ejm_42_renumber.lib deleted file mode 100644 index 83ddd500..00000000 --- a/test/qgpu/amber_vdw_arithmetic/ejm_42_renumber.lib +++ /dev/null @@ -1,96 +0,0 @@ -{LID} ! atoms no 35 total charge 0.000 - -[info] - SYBYLtype RESIDUE - -[atoms] - 1 C1 Xc1 -0.135 - 2 C2 Xc2 0.053 - 3 C3 Xc3 -0.129 - 4 C4 Xc4 0.12 - 5 C5 Xc5 0.692 - 6 C6 Xc6 -0.268 - 7 C7 Xc7 0.446 - 8 C8 Xc8 0.053 - 9 C9 Xc9 -0.094 - 10 C10 Xc10 -0.129 - 11 Cl11 Xcl11 -0.06 - 12 O12 Xo12 -0.548 - 13 N13 Xn13 -0.48 - 14 N14 Xn14 -0.74 - 15 C15 Xc15 0.535 - 16 C16 Xc16 -0.301 - 17 N17 Xn17 -0.559 - 18 C18 Xc18 0.671 - 19 O19 Xo19 -0.562 - 20 C20 Xc20 -0.153 - 21 Cl21 Xcl21 -0.06 - 22 C22 Xc22 -0.093 - 23 H23 Xh23 0.156 - 24 H24 Xh24 0.169 - 25 H25 Xh25 0.022 - 26 H26 Xh26 0.145 - 27 H27 Xh27 0.156 - 28 H28 Xh28 0.324 - 29 H29 Xh29 0.145 - 30 H30 Xh30 0.33 - 31 H31 Xh31 0.071 - 32 H32 Xh32 0.071 - 33 H33 Xh33 0.05 - 34 H34 Xh34 0.05 - 35 H35 Xh35 0.05 - -[bonds] -C1 C2 -C1 C5 -C1 C8 -C2 C3 -C2 Cl11 -C3 C9 -C3 H23 -C4 C6 -C4 N13 -C4 C16 -C5 O12 -C5 N13 -C6 C7 -C6 H24 -C7 N14 -C7 H25 -C8 C10 -C8 Cl21 -C9 C10 -C9 H26 -C10 H27 -N13 H28 -N14 C15 -C15 C16 -C15 N17 -C16 H29 -N17 C18 -N17 H30 -C18 O19 -C18 C20 -C20 C22 -C20 H31 -C20 H32 -C22 H33 -C22 H34 -C22 H35 - -[impropers] -C1 C2 C3 Cl11 -C1 C5 O12 N13 -C1 C8 C10 Cl21 -C2 C1 C5 C8 -C2 C3 C9 H23 -C3 C9 C10 H26 -C4 C6 C7 H24 -C4 N13 C5 H28 -C4 C16 C15 H29 -C6 C4 N13 C16 -C6 C7 N14 H25 -C8 C10 C9 H27 -N14 C15 C16 N17 -C15 N17 C18 H30 -N17 C18 O19 C20 diff --git a/test/qgpu/amber_vdw_arithmetic/eq1.inp b/test/qgpu/amber_vdw_arithmetic/eq1.inp deleted file mode 100644 index 8ba9da35..00000000 --- a/test/qgpu/amber_vdw_arithmetic/eq1.inp +++ /dev/null @@ -1,71 +0,0 @@ -[MD] -steps 10000 -stepsize 0.1 -temperature 1 -bath_coupling 0.2 -random_seed 12345 -initial_temperature 1 -shake_solvent on -shake_hydrogens off -shake_solute off -lrf on -separate_scaling on - -[cut-offs] -solute_solvent 10 -solute_solute 10 -solvent_solvent 10 -q_atom 99 -lrf 99 - -[sphere] -shell_force 10.0 -shell_radius 25 - -[solvent] -radial_force 60.0 -polarisation on -polarisation_force 20.0 - -[intervals] -output 5 -trajectory 100 -non_bond 25 - -[files] -topology dualtop.top -trajectory eq1.dcd -final eq1.re -fep FEP1.fep - -[trajectory_atoms] -not excluded - -[lambdas] -0.500 0.500 - -[sequence_restraints] -4687 4753 10.0 0 0 - -[distance_restraints] -4687 4719 0.0 0.1 1.5 0 -4688 4720 0.0 0.1 1.5 0 -4689 4721 0.0 0.1 1.5 0 -4690 4722 0.0 0.1 1.5 0 -4691 4723 0.0 0.1 1.5 0 -4692 4724 0.0 0.1 1.5 0 -4693 4725 0.0 0.1 1.5 0 -4694 4726 0.0 0.1 1.5 0 -4695 4727 0.0 0.1 1.5 0 -4696 4728 0.0 0.1 1.5 0 -4697 4729 0.0 0.1 1.5 0 -4698 4730 0.0 0.1 1.5 0 -4699 4731 0.0 0.1 1.5 0 -4700 4732 0.0 0.1 1.5 0 -4701 4733 0.0 0.1 1.5 0 -4702 4734 0.0 0.1 1.5 0 -4703 4735 0.0 0.1 1.5 0 -4704 4736 0.0 0.1 1.5 0 -4705 4737 0.0 0.1 1.5 0 -4706 4738 0.0 0.1 1.5 0 -4707 4739 0.0 0.1 1.5 0 diff --git a/test/qgpu/amber_vdw_arithmetic/run_cuda.sh b/test/qgpu/amber_vdw_arithmetic/run_cuda.sh deleted file mode 100755 index 7ac5e705..00000000 --- a/test/qgpu/amber_vdw_arithmetic/run_cuda.sh +++ /dev/null @@ -1,135 +0,0 @@ -#!/bin/bash -# -# Run CUDA implementation (qgpu) for vdW arithmetic rule validation -# -# This script uses the Python preprocessing pipeline (src/bin/qdyn.py) to: -# 1. Convert .top/.inp/.fep files to CSV format -# 2. Run the CUDA binary (qdyn_main) with the CSV files -# -# NOTE: The CUDA binary requires Linux with NVIDIA GPU. On macOS, use -# --preprocess-only to validate the CSV generation. -# -# Usage: ./run_cuda.sh [--preprocess-only] - -set -e - -SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" -Q_ROOT="$(cd "$SCRIPT_DIR/../../.." && pwd)" - -QDYN_PY="$Q_ROOT/src/bin/qdyn.py" -QDYN_MAIN="$Q_ROOT/bin/qdyn_main" -WORKDIR="cuda_workdir" - -PREPROCESS_ONLY=false -if [ "$1" = "--preprocess-only" ]; then - PREPROCESS_ONLY=true -fi - -if [ ! -f "$QDYN_PY" ]; then - echo "Error: Cannot find $QDYN_PY" - exit 1 -fi - -# Check binary architecture -check_binary_compat() { - if [ ! -f "$QDYN_MAIN" ]; then - echo "Warning: CUDA binary not found at $QDYN_MAIN" - return 1 - fi - - local file_type=$(file "$QDYN_MAIN") - local os_type=$(uname -s) - - if [[ "$os_type" == "Darwin" ]] && [[ "$file_type" == *"ELF"* ]]; then - echo "Warning: CUDA binary is Linux ELF format, but running on macOS" - echo "The binary cannot execute on this system." - return 1 - fi - - if [ ! -x "$QDYN_MAIN" ]; then - echo "Warning: CUDA binary is not executable" - return 1 - fi - - return 0 -} - -cd "$SCRIPT_DIR" - -echo "QGPU Arithmetic vdW Validation Test" -echo "====================================" -echo "Topology: dualtop.top" -echo "MD input: eq1.inp" -echo "FEP file: FEP1.fep" -echo "Workdir: ./$WORKDIR" -echo "" - -# Check if we can run the binary -CAN_RUN_BINARY=true -if ! check_binary_compat; then - CAN_RUN_BINARY=false - echo "" -fi - -if [ "$PREPROCESS_ONLY" = true ]; then - echo "Running preprocessing only (--preprocess-only flag set)..." - echo "" -elif [ "$CAN_RUN_BINARY" = false ]; then - echo "Continuing with preprocessing only..." - echo "To run the full test, use a Linux system with NVIDIA GPU." - echo "" -fi - -# Run the preprocessing pipeline -# Note: The qdyn.py script will fail when trying to execute the binary on macOS, -# but the preprocessing (CSV generation) completes before that step. -set +e # Don't exit on error - we want to check if preprocessing worked -python3 "$QDYN_PY" \ - --top dualtop.top \ - --md eq1.inp \ - --fep FEP1.fep \ - --workdir "$WORKDIR" \ - --core q7-gpu \ - --verbose 2>&1 | tee eq1_cuda.log -QDYN_EXIT=$? -set -e - -# Check if preprocessing succeeded by looking for topo.csv -if [ -f "$WORKDIR/dualtop/topo.csv" ]; then - echo "" - echo "Preprocessing completed successfully." - echo "CSV files generated in: $WORKDIR/dualtop/" - - # Verify vdw_rule is set to 2 (arithmetic) - VDW_RULE=$(sed -n '9p' "$WORKDIR/dualtop/topo.csv") - if [ "$VDW_RULE" = "2" ]; then - echo "PASS: vdw_rule = 2 (arithmetic) correctly set in topo.csv" - else - echo "FAIL: vdw_rule = $VDW_RULE (expected 2)" - exit 1 - fi -else - echo "" - echo "Error: Preprocessing failed - topo.csv not generated" - echo "Check eq1_cuda.log for details." - exit 1 -fi - -# Check if full run completed -if [ "$PREPROCESS_ONLY" = true ] || [ "$CAN_RUN_BINARY" = false ]; then - echo "" - echo "Preprocessing validation complete." - echo "To run the full CUDA simulation, execute on Linux with NVIDIA GPU." - exit 0 -fi - -if grep -q 'terminated normally' eq1_cuda.log; then - echo "" - echo "CUDA run completed successfully." - echo "Output saved to: eq1_cuda.log" -else - echo "" - echo "Error: CUDA run did not terminate normally." - echo "Check eq1_cuda.log for details." - exit 1 -fi diff --git a/test/qgpu/amber_vdw_arithmetic/run_fortran.sh b/test/qgpu/amber_vdw_arithmetic/run_fortran.sh deleted file mode 100755 index ea630ec5..00000000 --- a/test/qgpu/amber_vdw_arithmetic/run_fortran.sh +++ /dev/null @@ -1,39 +0,0 @@ -#!/bin/bash -# -# Run Fortran reference (qdyn6) for vdW arithmetic rule validation -# -# Usage: ./run_fortran.sh /path/to/qdyn6 - -set -e - -SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" - -if [ -z "$1" ]; then - echo "Usage: $0 /path/to/qdyn6" - echo "" - echo "This script runs the Fortran (qdyn6) implementation to generate" - echo "reference energies for validating the CUDA implementation." - exit 1 -fi - -QDYN6="$1" - -if [ ! -x "$QDYN6" ]; then - echo "Error: Cannot execute $QDYN6" - echo "Make sure the path is correct and the binary has execute permission." - exit 1 -fi - -cd "$SCRIPT_DIR" - -echo "Running Fortran (qdyn6) on eq1.inp..." -"$QDYN6" eq1.inp > eq1_fortran.log - -if grep -q 'terminated normally' eq1_fortran.log; then - echo "Fortran run completed successfully." - echo "Output saved to: eq1_fortran.log" -else - echo "Error: Fortran run did not terminate normally." - echo "Check eq1_fortran.log for details." - exit 1 -fi diff --git a/test/qgpu/test_topology.py b/test/qgpu/test_topology.py deleted file mode 100644 index 7ab6d6cd..00000000 --- a/test/qgpu/test_topology.py +++ /dev/null @@ -1,401 +0,0 @@ -"""Tests for the Qgpu topology parser's vdW format handling.""" -import os -import sys -import tempfile -import pytest - -# Add Qgpu directory to path for imports -QGPU_DIR = os.path.abspath(os.path.join(os.path.dirname(__file__), '../../src/Qgpu')) -sys.path.insert(0, QGPU_DIR) - -import topology - - -# Test topology file paths -GEOMETRIC_TOPOLOGY = os.path.join( - os.path.dirname(__file__), '../../test/q6/test1/nc20/lig_w.top' -) -ARITHMETIC_TOPOLOGY = os.path.join( - os.path.dirname(__file__), 'amber_vdw_arithmetic/dualtop.top' -) - - -class TestVdwRuleParsing: - """Tests for parsing vdW combination rule from topology files.""" - - def test_geometric_vdw_rule_parsed_correctly(self): - """Test that geometric format (vdw_rule=1) is parsed correctly.""" - reader = topology.Read_Topology(GEOMETRIC_TOPOLOGY) - data = reader.Q() - - assert data['vdw_rule'] == '1', f"Expected vdw_rule='1', got '{data['vdw_rule']}'" - - def test_arithmetic_vdw_rule_parsed_correctly(self): - """Test that arithmetic format (vdw_rule=2) is parsed correctly.""" - reader = topology.Read_Topology(ARITHMETIC_TOPOLOGY) - data = reader.Q() - - assert data['vdw_rule'] == '2', f"Expected vdw_rule='2', got '{data['vdw_rule']}'" - - def test_catypes_populated_for_geometric(self): - """Test that catypes dict is populated for geometric format.""" - reader = topology.Read_Topology(GEOMETRIC_TOPOLOGY) - data = reader.Q() - - assert len(data['catypes']) > 0, "catypes should not be empty" - # Each catype should have 7 values: mass, Aii_normal, Bii_normal, - # Aii_polar, Bii_polar, Aii_14, Bii_14 - first_key = list(data['catypes'].keys())[0] - assert len(data['catypes'][first_key]) == 7, "Each catype should have 7 values" - - def test_catypes_populated_for_arithmetic(self): - """Test that catypes dict is populated for arithmetic format.""" - reader = topology.Read_Topology(ARITHMETIC_TOPOLOGY) - data = reader.Q() - - assert len(data['catypes']) > 0, "catypes should not be empty" - first_key = list(data['catypes'].keys())[0] - assert len(data['catypes'][first_key]) == 7, "Each catype should have 7 values" - - -class TestVdwRuleValidation: - """Tests for validation of vdW rule requirements.""" - - def test_missing_vdw_rule_raises_error(self): - """Test that missing vdw_rule causes an error.""" - # Create a minimal topology file without vdw_rule - with tempfile.NamedTemporaryFile(mode='w', suffix='.top', delete=False) as f: - f.write("""Q topology file -TITLE test -DATE 20250123 -VERSION 6.01 -END of header - 10 10 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 10 = No. of integer atom codes - 1 1 1 1 1 1 1 1 1 1 - 0 0 = No. of bonds, no. of solute bonds - 0 = No. of bond codes - 0 0 = No. of angles, no. of solute angles - 0 = No. of angle codes - 0 0 = No. of torsions, no. of solute torsions - 0 = No. of torsion codes - 0 0 = No. of impropers, no. of solute impropers - 0 = No. of improper codes - 10 = No. of atomic charges - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 1 = No. of charge groups (total, solute) - 1 1 - 1 2 3 4 5 6 7 8 9 10 -Electrostatic 1-4 scaling factor and Coulomb constant - 0.5 332.0 -Masses: - 12.0 -sqrt (Aii) normal: - 1000.0 -sqrt (Bii) normal: - 10.0 -sqrt (Aii) polar: - 1000.0 -sqrt (Bii) polar: - 10.0 -sqrt (Aii) 1-4: - 1000.0 -sqrt (Bii) 1-4: - 10.0 - 0 = No. of type-2 vdW interactions - 0 = No. of 1-4 neighbours - 0 = No. of long 1-4 nbrs - 0 = No. of exclusions - 0 = No. of long exclusions - 1 1 = No. of residues (total, solute) - 1 -UNK -Sequence: - 1 - 1 = No. of separate molecules - 1 = No. of atom types -C - 0 = No. of SYBYL atom types - 0 = solvent type (0=SPC,1=3-atom,2=general) - 10.0 10.0 = Exclusion and solvent radii - 0.0 0.0 0.0 = Solute center - 0.0 0.0 0.0 = Solvent center - 0 = No. of excluded atoms -""") - temp_path = f.name - - try: - reader = topology.Read_Topology(temp_path) - with pytest.raises(SystemExit): - reader.Q() - finally: - os.unlink(temp_path) - - def test_invalid_vdw_rule_value_raises_error(self): - """Test that invalid vdw_rule value (not 1 or 2) causes an error.""" - # Create a topology with invalid vdw_rule - with tempfile.NamedTemporaryFile(mode='w', suffix='.top', delete=False) as f: - f.write("""Q topology file -TITLE test -DATE 20250123 -VERSION 6.01 -END of header - 10 10 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 10 = No. of integer atom codes - 1 1 1 1 1 1 1 1 1 1 - 0 0 = No. of bonds, no. of solute bonds - 0 = No. of bond codes - 0 0 = No. of angles, no. of solute angles - 0 = No. of angle codes - 0 0 = No. of torsions, no. of solute torsions - 0 = No. of torsion codes - 0 0 = No. of impropers, no. of solute impropers - 0 = No. of improper codes - 10 = No. of atomic charges - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 1 = No. of charge groups (total, solute) - 1 1 - 1 2 3 4 5 6 7 8 9 10 - 3 = vdW combination rule (1 = Geom. / 2 = Arit.) -Electrostatic 1-4 scaling factor and Coulomb constant - 0.5 332.0 -Masses: - 12.0 -sqrt (Aii) normal: - 1000.0 -sqrt (Bii) normal: - 10.0 -sqrt (Aii) polar: - 1000.0 -sqrt (Bii) polar: - 10.0 -sqrt (Aii) 1-4: - 1000.0 -sqrt (Bii) 1-4: - 10.0 - 0 = No. of type-2 vdW interactions - 0 = No. of 1-4 neighbours - 0 = No. of long 1-4 nbrs - 0 = No. of exclusions - 0 = No. of long exclusions - 1 1 = No. of residues (total, solute) - 1 -UNK -Sequence: - 1 - 1 = No. of separate molecules - 1 = No. of atom types -C - 0 = No. of SYBYL atom types - 0 = solvent type (0=SPC,1=3-atom,2=general) - 10.0 10.0 = Exclusion and solvent radii - 0.0 0.0 0.0 = Solute center - 0.0 0.0 0.0 = Solvent center - 0 = No. of excluded atoms -""") - temp_path = f.name - - try: - reader = topology.Read_Topology(temp_path) - with pytest.raises(SystemExit): - reader.Q() - finally: - os.unlink(temp_path) - - def test_vdw_rule_format_mismatch_geometric_with_arithmetic_sections(self): - """Test that vdw_rule=1 with R*/epsilon sections causes an error.""" - with tempfile.NamedTemporaryFile(mode='w', suffix='.top', delete=False) as f: - f.write("""Q topology file -TITLE test -DATE 20250123 -VERSION 6.01 -END of header - 10 10 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 10 = No. of integer atom codes - 1 1 1 1 1 1 1 1 1 1 - 0 0 = No. of bonds, no. of solute bonds - 0 = No. of bond codes - 0 0 = No. of angles, no. of solute angles - 0 = No. of angle codes - 0 0 = No. of torsions, no. of solute torsions - 0 = No. of torsion codes - 0 0 = No. of impropers, no. of solute impropers - 0 = No. of improper codes - 10 = No. of atomic charges - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 1 = No. of charge groups (total, solute) - 1 1 - 1 2 3 4 5 6 7 8 9 10 - 1 = vdW combination rule (1 = Geom. / 2 = Arit.) -Electrostatic 1-4 scaling factor and Coulomb constant - 0.5 332.0 -Masses: - 12.0 -R* normal: - 1.9 -epsilon normal: - 0.1 -R* polar: - 1.9 -epsilon polar: - 0.1 -R* 1-4: - 1.9 -epsilon 1-4: - 0.1 - 0 = No. of type-2 vdW interactions - 0 = No. of 1-4 neighbours - 0 = No. of long 1-4 nbrs - 0 = No. of exclusions - 0 = No. of long exclusions - 1 1 = No. of residues (total, solute) - 1 -UNK -Sequence: - 1 - 1 = No. of separate molecules - 1 = No. of atom types -C - 0 = No. of SYBYL atom types - 0 = solvent type (0=SPC,1=3-atom,2=general) - 10.0 10.0 = Exclusion and solvent radii - 0.0 0.0 0.0 = Solute center - 0.0 0.0 0.0 = Solvent center - 0 = No. of excluded atoms -""") - temp_path = f.name - - try: - reader = topology.Read_Topology(temp_path) - with pytest.raises(SystemExit): - reader.Q() - finally: - os.unlink(temp_path) - - def test_vdw_rule_format_mismatch_arithmetic_with_geometric_sections(self): - """Test that vdw_rule=2 with sqrt(Aii)/sqrt(Bii) sections causes an error.""" - with tempfile.NamedTemporaryFile(mode='w', suffix='.top', delete=False) as f: - f.write("""Q topology file -TITLE test -DATE 20250123 -VERSION 6.01 -END of header - 10 10 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - 10 = No. of integer atom codes - 1 1 1 1 1 1 1 1 1 1 - 0 0 = No. of bonds, no. of solute bonds - 0 = No. of bond codes - 0 0 = No. of angles, no. of solute angles - 0 = No. of angle codes - 0 0 = No. of torsions, no. of solute torsions - 0 = No. of torsion codes - 0 0 = No. of impropers, no. of solute impropers - 0 = No. of improper codes - 10 = No. of atomic charges - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 1 = No. of charge groups (total, solute) - 1 1 - 1 2 3 4 5 6 7 8 9 10 - 2 = vdW combination rule (1 = Geom. / 2 = Arit.) -Electrostatic 1-4 scaling factor and Coulomb constant - 0.5 332.0 -Masses: - 12.0 -sqrt (Aii) normal: - 1000.0 -sqrt (Bii) normal: - 10.0 -sqrt (Aii) polar: - 1000.0 -sqrt (Bii) polar: - 10.0 -sqrt (Aii) 1-4: - 1000.0 -sqrt (Bii) 1-4: - 10.0 - 0 = No. of type-2 vdW interactions - 0 = No. of 1-4 neighbours - 0 = No. of long 1-4 nbrs - 0 = No. of exclusions - 0 = No. of long exclusions - 1 1 = No. of residues (total, solute) - 1 -UNK -Sequence: - 1 - 1 = No. of separate molecules - 1 = No. of atom types -C - 0 = No. of SYBYL atom types - 0 = solvent type (0=SPC,1=3-atom,2=general) - 10.0 10.0 = Exclusion and solvent radii - 0.0 0.0 0.0 = Solute center - 0.0 0.0 0.0 = Solvent center - 0 = No. of excluded atoms -""") - temp_path = f.name - - try: - reader = topology.Read_Topology(temp_path) - with pytest.raises(SystemExit): - reader.Q() - finally: - os.unlink(temp_path) - - -class TestVdwCsvOutput: - """Tests for vdW rule being correctly written to CSV output.""" - - def test_vdw_rule_written_to_topo_csv_geometric(self): - """Test that vdw_rule is correctly written to topo.csv line 9 for geometric.""" - reader = topology.Read_Topology(GEOMETRIC_TOPOLOGY) - data = reader.Q() - - with tempfile.TemporaryDirectory() as tmpdir: - writer = topology.Write_Topology(data) - writer.CSV(tmpdir + '/') - - with open(os.path.join(tmpdir, 'topo.csv'), 'r') as f: - lines = f.readlines() - - # Line 9 (0-indexed line 8) should be vdw_rule - assert lines[8].strip() == '1', f"Expected '1', got '{lines[8].strip()}'" - - def test_vdw_rule_written_to_topo_csv_arithmetic(self): - """Test that vdw_rule is correctly written to topo.csv line 9 for arithmetic.""" - reader = topology.Read_Topology(ARITHMETIC_TOPOLOGY) - data = reader.Q() - - with tempfile.TemporaryDirectory() as tmpdir: - writer = topology.Write_Topology(data) - writer.CSV(tmpdir + '/') - - with open(os.path.join(tmpdir, 'topo.csv'), 'r') as f: - lines = f.readlines() - - # Line 9 (0-indexed line 8) should be vdw_rule - assert lines[8].strip() == '2', f"Expected '2', got '{lines[8].strip()}'" - - -if __name__ == '__main__': - pytest.main([__file__, '-v']) From 5844756696b6dcb78fec27df7de7642207b8b062 Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Wed, 28 Jan 2026 15:59:23 +0000 Subject: [PATCH 12/14] Initial plan From 8dde3062431387216184b6ad50a4f0717c13e512 Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Wed, 28 Jan 2026 16:00:37 +0000 Subject: [PATCH 13/14] Fix inline comments to clarify sqrt_eps_ij usage in vdw_rules.h Co-authored-by: David-Araripe <79095854+David-Araripe@users.noreply.github.com> --- src/core/vdw_rules.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/core/vdw_rules.h b/src/core/vdw_rules.h index 1b17b003..74776517 100644 --- a/src/core/vdw_rules.h +++ b/src/core/vdw_rules.h @@ -45,8 +45,8 @@ __device__ __host__ inline void calc_vdw_arithmetic( double R2 = Rstar_ij * Rstar_ij; double R6 = R2 * R2 * R2; - *V_a = sqrt_eps_ij * R6 * R6 * r6 * r6; // eps * R^12 * r^-12 - *V_b = 2.0 * sqrt_eps_ij * R6 * r6; // 2 * eps * R^6 * r^-6 + *V_a = sqrt_eps_ij * R6 * R6 * r6 * r6; // sqrt(eps_i * eps_j) * R^12 * r^-12 + *V_b = 2.0 * sqrt_eps_ij * R6 * r6; // 2 * sqrt(eps_i * eps_j) * R^6 * r^-6 } #endif /* __VDW_RULES_H__ */ From 3a32af7af1c626f5163a938bad1ac8005cd5140a Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Wed, 28 Jan 2026 16:01:21 +0000 Subject: [PATCH 14/14] Complete PR: addressed feedback on inline comments Co-authored-by: David-Araripe <79095854+David-Araripe@users.noreply.github.com> --- _codeql_detected_source_root | 1 + 1 file changed, 1 insertion(+) create mode 120000 _codeql_detected_source_root diff --git a/_codeql_detected_source_root b/_codeql_detected_source_root new file mode 120000 index 00000000..945c9b46 --- /dev/null +++ b/_codeql_detected_source_root @@ -0,0 +1 @@ +. \ No newline at end of file