cobot-io-0.1.4.3: test/PDB/BondsRestoring/TRP_3.mae
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
s_m_entry_name
i_m_stars
s_m_entry_id
s_m_job_name
r_mmod_Potential_Energy-OPLS-2005
r_mmod_Stretch_Energy-OPLS-2005
r_mmod_Bend_Energy-OPLS-2005
r_mmod_Torsional_Energy-OPLS-2005
r_mmod_Improper_Torsional_Energy-OPLS-2005
r_mmod_Van_der_Waal_Energy-OPLS-2005
r_mmod_Electrostatic_Energy-OPLS-2005
s_pdb_PDB_TITLE
s_pdb_PDB_ID
r_pdb_PDB_CRYST1_a
r_pdb_PDB_CRYST1_b
r_pdb_PDB_CRYST1_c
r_pdb_PDB_CRYST1_alpha
r_pdb_PDB_CRYST1_beta
r_pdb_PDB_CRYST1_gamma
s_pdb_PDB_CRYST1_Space_Group
i_pdb_PDB_CRYST1_z
s_pdb_PDB_CLASSIFICATION
s_pdb_PDB_DEPOSITION_DATE
s_pdb_PDB_format_version
r_pdb_PDB_R
r_pdb_PDB_Rfree
r_pdb_PDB_RESOLUTION
s_pdb_PDB_EXPDTA
r_pdb_PDB_EXPDTA_TEMPERATURE
r_pdb_PDB_EXPDTA_PH
s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
s_pdb_PDB_REMARK_350_Biomolecule_2_Chains
s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1
s_ppw_entry_id_backup
b_ppw_prepared
b_ppw_assigned_bond_orders
b_ppw_added_hydrogens
b_ppw_treated_metals
b_ppw_created_disulfur
b_ppw_deleted_far_waters
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_st_Chirality_1
b_psp_distorted_structure
i_psp_model_num
r_psp_Prime_Coulomb
r_psp_Prime_Covalent
r_psp_Prime_vdW
r_psp_Prime_Solv_GB
r_psp_Prime_Lipo
r_psp_Prime_Energy
r_psp_Prime_Hbond
r_psp_Prime_Packing
r_psp_Prime_SelfCont
r_i_target_temperature
b_ppw_ran_impref
b_ppw_ran_protassign
i_m_source_file_index
i_lp_mmshare_version
r_epik_Ionization_Penalty
r_epik_Ionization_Penalty_Charging
r_epik_Ionization_Penalty_Neutral
r_epik_State_Penalty
i_epik_Tot_Q
s_st_Chirality_2
s_st_Chirality_3
b_mmod_Minimization_Converged-OPLS-2005
r_mmod_RMS_Derivative-OPLS-2005
i_mmod_Times_Found-OPLS-2005
r_mmod_Relative_Potential_Energy-OPLS-2005
b_mmod_Chiralities_Consistent-OPLS-2005
i_mmod_Conformation-OPLS-2005
i_mmod_Serial_Number-OPLS-2005
r_mmod_Solvation_Energy-OPLS-2005
:::
TRP3
Structure
0
288
ILE3
-384.701110839844
3.21672987937927
47.5902709960938
105.539138793945
0.0302495043724775
241.22998046875
-343.904479980469
"CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272"
2JIV
56.087
98.989
73.326
90
109.94
90
"P 1 21 1"
4
TRANSFERASE
02-JUL-07
3.30
0.250999987125397
0.284000009298325
3.5
"X-RAY DIFFRACTION"
100
7.5
A
"1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000"
B
"1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000"
287
1
1
1
1
1
1
/home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj
2jiv.pdb
1
4_S_3_5_2_22
0
0
-15228.2951610052
8844.27158380025
50916082887.1437
-4025.5362735107
-3537.76289714321
50916068618.8497
-130.726704687813
-13.8491664174113
-176.395432431619
298
1
1
1
32018
0.1225
0.1222
0.0002
0.1115
0
7_S_6_8_10_24
12_S_11_13_15_29
1
0.00200419803149998
1
0
1
1
1
-438.402984619141
m_depend[24] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 30 s_m_job_name
2 20 r_mmod_Potential_Energy-OPLS-2005
3 20 r_mmod_Stretch_Energy-OPLS-2005
4 20 r_mmod_Bend_Energy-OPLS-2005
5 20 r_mmod_Torsional_Energy-OPLS-2005
6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005
7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005
8 20 r_mmod_Electrostatic_Energy-OPLS-2005
9 10 s_st_Chirality_1
10 10 r_epik_Ionization_Penalty
11 10 r_epik_Ionization_Penalty_Charging
12 10 r_epik_Ionization_Penalty_Neutral
13 10 r_epik_State_Penalty
14 10 i_epik_Tot_Q
15 10 s_st_Chirality_2
16 10 s_st_Chirality_3
17 20 b_mmod_Minimization_Converged-OPLS-2005
18 20 r_mmod_RMS_Derivative-OPLS-2005
19 20 i_mmod_Times_Found-OPLS-2005
20 20 r_mmod_Relative_Potential_Energy-OPLS-2005
21 20 b_mmod_Chiralities_Consistent-OPLS-2005
22 20 i_mmod_Conformation-OPLS-2005
23 10 i_mmod_Serial_Number-OPLS-2005
24 20 r_mmod_Solvation_Energy-OPLS-2005
:::
}
m_atom[75] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
s_m_mmod_res
s_m_chain_name
i_m_color
r_m_charge1
r_m_charge2
s_m_pdb_residue_name
s_m_pdb_atom_name
s_m_grow_name
i_m_atomic_number
i_m_formal_charge
i_m_representation
i_m_visibility
s_m_color_rgb
s_m_atom_name
i_m_secondary_structure
s_m_label_format
i_m_label_color
s_m_label_user_text
r_m_pdb_occupancy
r_m_pdb_tfactor
r_psp_Prime_Coulomb
r_psp_Prime_Covalent
r_psp_Prime_Energy
r_psp_Prime_Hbond
r_psp_Prime_Lipo
r_psp_Prime_Packing
r_psp_Prime_SelfCont
r_psp_Prime_Solv_GB
r_psp_Prime_Solv_SA
r_psp_Prime_vdW
r_psp_atom_born_radius
r_psp_atom_partial_charge
r_psp_atom_sgb_radius
r_psp_atom_vdw_radius
r_psp_ffld_partial_charge
r_psp_solvent_exposed_surface_area
i_i_constraint
i_i_internal_atom_index
i_m_Hcount
i_pa_atomindex
i_pdb_PDB_serial
i_pdb_seqres_chain
i_pdb_seqres_index
i_zob_match_atom_index
i_zob_match_atom_type
r_epik_H2O_pKa
r_epik_H2O_pKa_uncertainty
:::
1 15 14.990554 -6.772408 3.076800 702 W A 75 -0.50000 -0.50000 "TRP " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <>
2 32 17.252295 -5.273120 3.576736 702 W A 38 -0.30000 -0.30000 "TRP " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <>
3 3 16.468061 -5.032000 2.351712 702 W A 10 0.25000 0.25000 "TRP " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <>
4 2 15.106278 -5.729636 2.433057 702 W A 10 0.50000 0.50000 "TRP " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <>
5 25 14.093802 -5.132405 1.779119 703 W A 38 -0.50000 -0.50000 "TRP " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <>
6 3 12.691092 -5.556884 1.686621 703 W A 10 0.14000 0.14000 "TRP " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <>
7 2 11.838035 -5.066554 2.867123 703 W A 10 0.50000 0.50000 "TRP " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <>
8 15 12.356370 -4.855328 3.963740 703 W A 75 -0.50000 -0.50000 "TRP " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746
9 25 10.529949 -4.890188 2.610446 704 W A 38 -0.50000 -0.50000 "TRP " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <>
10 3 9.475121 -4.435355 3.520735 704 W A 10 0.04000 0.04000 "TRP " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <>
11 2 9.393844 -2.904178 3.567672 704 W A 10 0.70000 0.70000 "TRP " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <>
12 15 8.706856 -2.346088 2.683930 704 W A 75 -0.80000 -0.80000 "TRP " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <>
13 18 10.030686 -2.315400 4.468878 704 W A 75 -0.80000 -0.80000 "TRP " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775
14 3 17.243256 -5.497465 1.122448 702 W A 10 0.00000 0.00000 "TRP " " CB " " g1" 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <>
15 2 17.359177 -4.534178 -0.018792 702 W A 10 0.00000 0.00000 "TRP " " CG " " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 36 <> <>
16 2 18.351154 -3.628888 -0.179269 702 W A 10 0.00000 0.00000 "TRP " " CD1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 35 <> <>
17 2 16.465383 -4.368155 -1.161062 702 W A 10 0.00000 0.00000 "TRP " " CD2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 37 <> <>
18 25 18.126907 -2.911346 -1.338458 702 W A 38 0.00000 0.00000 "TRP " " NE1" " " 7 0 3 1 2F2FFF "" 0 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 33 <> <>
19 2 16.978500 -3.323588 -1.981437 702 W A 10 0.00000 0.00000 "TRP " " CE2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 19 38 <> <>
20 2 15.278665 -4.993973 -1.590999 702 W A 10 0.00000 0.00000 "TRP " " CE3" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 20 67 <> <>
21 2 16.341573 -2.914482 -3.162849 702 W A 10 0.00000 0.00000 "TRP " " CZ2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 21 64 <> <>
22 2 14.627505 -4.593065 -2.771949 702 W A 10 0.00000 0.00000 "TRP " " CZ3" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 22 66 <> <>
23 2 15.155517 -3.554485 -3.558040 702 W A 10 0.00000 0.00000 "TRP " " CH2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 65 <> <>
24 3 12.517151 -7.038987 1.367573 703 W A 10 0.00000 0.00000 "TRP " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 -1 <> <>
25 2 12.531641 -7.434336 -0.077168 703 W A 10 0.00000 0.00000 "TRP " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 36 <> <>
26 2 13.633402 -7.779629 -0.781593 703 W A 10 0.00000 0.00000 "TRP " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 35 <> <>
27 2 11.407314 -7.530785 -1.003342 703 W A 10 0.00000 0.00000 "TRP " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 37 <> <>
28 25 13.266741 -8.075822 -2.080324 703 W A 38 0.00000 0.00000 "TRP " " NE1" " " 7 0 3 1 2F2FFF "" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 33 <> <>
29 2 11.908108 -7.937030 -2.272828 703 W A 10 0.00000 0.00000 "TRP " " CE2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 38 <> <>
30 2 10.017760 -7.322059 -0.901530 703 W A 10 0.00000 0.00000 "TRP " " CE3" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 67 <> <>
31 2 11.074130 -8.117631 -3.386670 703 W A 10 0.00000 0.00000 "TRP " " CZ2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 64 <> <>
32 2 9.169335 -7.496838 -2.010136 703 W A 10 0.00000 0.00000 "TRP " " CZ3" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 66 <> <>
33 2 9.694274 -7.893044 -3.252248 703 W A 10 0.00000 0.00000 "TRP " " CH2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 65 <> <>
34 3 9.479205 -5.131189 4.878849 704 W A 10 0.00000 0.00000 "TRP " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 -1 <> <>
35 2 8.217671 -5.821656 5.297865 704 W A 10 0.00000 0.00000 "TRP " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 36 <> <>
36 2 7.910689 -7.113059 5.038325 704 W A 10 0.00000 0.00000 "TRP " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 35 <> <>
37 2 7.090098 -5.276071 6.047618 704 W A 10 0.00000 0.00000 "TRP " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 37 <> <>
38 25 6.668306 -7.399502 5.570593 704 W A 38 0.00000 0.00000 "TRP " " NE1" " " 7 0 3 1 2F2FFF "" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 33 <> <>
39 2 6.116822 -6.303947 6.201329 704 W A 10 0.00000 0.00000 "TRP " " CE2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 38 <> <>
40 2 6.791133 -4.022592 6.617008 704 W A 10 0.00000 0.00000 "TRP " " CE3" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 67 <> <>
41 2 4.904840 -6.096004 6.877079 704 W A 10 0.00000 0.00000 "TRP " " CZ2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 64 <> <>
42 2 5.579112 -3.798420 7.295340 704 W A 10 0.00000 0.00000 "TRP " " CZ3" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 66 <> <>
43 2 4.635218 -4.831588 7.425774 704 W A 10 0.00000 0.00000 "TRP " " CH2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 65 <> <>
44 44 18.144641 -4.805768 3.503240 702 W A 21 0.00000 0.00000 "TRP " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <>
45 44 16.749240 -4.913557 4.375329 702 W A 21 0.00000 0.00000 "TRP " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <>
46 44 17.400988 -6.265442 3.692004 702 W A 21 0.00000 0.00000 "TRP " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <>
47 41 16.297161 -3.959271 2.261460 702 W A 21 0.00000 0.00000 "TRP " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <>
48 43 14.257990 -4.277618 1.266790 703 W A 21 0.00000 0.00000 "TRP " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <>
49 41 12.295224 -5.033197 0.816483 703 W A 21 0.00000 0.00000 "TRP " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <>
50 43 10.166444 -5.079505 1.687341 704 W A 21 0.00000 0.00000 "TRP " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <>
51 41 8.544335 -4.749933 3.048741 704 W A 21 0.00000 0.00000 "TRP " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <>
52 41 18.240916 -5.813939 1.426783 702 W A 21 0.00000 0.00000 "TRP " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 52 -1 <> <>
53 41 16.813556 -6.431523 0.760516 702 W A 21 0.00000 0.00000 "TRP " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 53 -1 <> <>
54 41 19.146188 -3.564211 0.548836 702 W A 21 0.00000 0.00000 "TRP " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <>
55 43 18.772520 -2.186017 -1.616274 702 W A 21 0.00000 0.00000 "TRP " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 55 34 <> <>
56 41 14.851469 -5.798312 -1.010532 702 W A 21 0.00000 0.00000 "TRP " " HE3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 56 -1 <> <>
57 41 16.764042 -2.116701 -3.755695 702 W A 21 0.00000 0.00000 "TRP " " HZ2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 57 -1 <> <>
58 41 13.716086 -5.084152 -3.079439 702 W A 21 0.00000 0.00000 "TRP " " HZ3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 58 -1 <> <>
59 41 14.652392 -3.248144 -4.463259 702 W A 21 0.00000 0.00000 "TRP " " HH2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 59 -1 <> <>
60 41 13.274004 -7.611926 1.903311 703 W A 21 0.00000 0.00000 "TRP " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 60 -1 <> <>
61 41 11.597196 -7.398969 1.828219 703 W A 21 0.00000 0.00000 "TRP " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 61 -1 <> <>
62 41 14.600700 -7.788166 -0.301320 703 W A 21 0.00000 0.00000 "TRP " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 62 -1 <> <>
63 43 13.967847 -8.353802 -2.752096 703 W A 21 0.00000 0.00000 "TRP " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 63 34 <> <>
64 41 9.584430 -7.021841 0.041070 703 W A 21 0.00000 0.00000 "TRP " " HE3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 64 -1 <> <>
65 41 11.495250 -8.425620 -4.332291 703 W A 21 0.00000 0.00000 "TRP " " HZ2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 65 -1 <> <>
66 41 8.107603 -7.326397 -1.909756 703 W A 21 0.00000 0.00000 "TRP " " HZ3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 66 -1 <> <>
67 41 9.040438 -8.024889 -4.101669 703 W A 21 0.00000 0.00000 "TRP " " HH2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 67 -1 <> <>
68 41 10.305227 -5.841462 4.914910 704 W A 21 0.00000 0.00000 "TRP " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 68 -1 <> <>
69 41 9.767543 -4.414371 5.647701 704 W A 21 0.00000 0.00000 "TRP " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 69 -1 <> <>
70 41 8.604729 -7.733582 4.490915 704 W A 21 0.00000 0.00000 "TRP " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 70 -1 <> <>
71 43 6.276551 -8.324874 5.469030 704 W A 21 0.00000 0.00000 "TRP " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 71 34 <> <>
72 41 7.498829 -3.210672 6.537307 704 W A 21 0.00000 0.00000 "TRP " " HE3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 72 -1 <> <>
73 41 4.193086 -6.902945 6.970098 704 W A 21 0.00000 0.00000 "TRP " " HZ2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 73 -1 <> <>
74 41 5.369339 -2.827701 7.719720 704 W A 21 0.00000 0.00000 "TRP " " HZ3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 74 -1 <> <>
75 41 3.705138 -4.655779 7.945814 704 W A 21 0.00000 0.00000 "TRP " " HH2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 75 -1 <> <>
:::
}
m_bond[80] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_m_from_rep
i_m_to_rep
:::
1 1 4 2 3 3
2 2 3 1 3 3
3 2 44 1 3 3
4 2 45 1 3 3
5 2 46 1 3 3
6 3 4 1 3 3
7 3 14 1 3 3
8 3 47 1 3 3
9 4 5 1 3 3
10 5 6 1 3 3
11 5 48 1 3 3
12 6 7 1 3 3
13 6 24 1 3 3
14 6 49 1 3 3
15 7 8 2 3 3
16 7 9 1 3 3
17 9 10 1 3 3
18 9 50 1 3 3
19 10 11 1 3 3
20 10 34 1 3 3
21 10 51 1 3 3
22 11 12 2 3 3
23 11 13 1 3 3
24 14 15 1 3 3
25 14 52 1 3 3
26 14 53 1 3 3
27 15 16 2 3 3
28 15 17 1 3 3
29 16 18 1 3 3
30 16 54 1 3 3
31 17 19 2 3 3
32 17 20 1 3 3
33 18 19 1 3 3
34 18 55 1 3 3
35 19 21 1 3 3
36 20 22 2 3 3
37 20 56 1 3 3
38 21 23 2 3 3
39 21 57 1 3 3
40 22 23 1 3 3
41 22 58 1 3 3
42 23 59 1 3 3
43 24 25 1 3 3
44 24 60 1 3 3
45 24 61 1 3 3
46 25 26 2 3 3
47 25 27 1 3 3
48 26 28 1 3 3
49 26 62 1 3 3
50 27 29 2 3 3
51 27 30 1 3 3
52 28 29 1 3 3
53 28 63 1 3 3
54 29 31 1 3 3
55 30 32 2 3 3
56 30 64 1 3 3
57 31 33 2 3 3
58 31 65 1 3 3
59 32 33 1 3 3
60 32 66 1 3 3
61 33 67 1 3 3
62 34 35 1 3 3
63 34 68 1 3 3
64 34 69 1 3 3
65 35 36 2 3 3
66 35 37 1 3 3
67 36 38 1 3 3
68 36 70 1 3 3
69 37 39 2 3 3
70 37 40 1 3 3
71 38 39 1 3 3
72 38 71 1 3 3
73 39 41 1 3 3
74 40 42 2 3 3
75 40 72 1 3 3
76 41 43 2 3 3
77 41 73 1 3 3
78 42 43 1 3 3
79 42 74 1 3 3
80 43 75 1 3 3
:::
}
}