cobot-io-0.1.4.3: test/PDB/BondsRestoring/THR_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
:::
THR3
Structure
0
320
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[45] {
# 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 T A 75 -0.50000 -0.50000 "THR " " 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 T A 38 -0.30000 -0.30000 "THR " " 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 T A 10 0.25000 0.25000 "THR " " 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 T A 10 0.50000 0.50000 "THR " " 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 T A 38 -0.50000 -0.50000 "THR " " 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 T A 10 0.14000 0.14000 "THR " " 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 T A 10 0.50000 0.50000 "THR " " 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 T A 75 -0.50000 -0.50000 "THR " " 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 T A 38 -0.50000 -0.50000 "THR " " 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 T A 10 0.04000 0.04000 "THR " " 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 T A 10 0.70000 0.70000 "THR " " 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 T A 75 -0.80000 -0.80000 "THR " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <>
13 18 10.030686 -2.315400 4.468878 704 T A 75 -0.80000 -0.80000 "THR " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775
14 44 18.144641 -4.805768 3.503240 702 T A 21 0.00000 0.00000 "THR " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <>
15 44 16.749240 -4.913557 4.375329 702 T A 21 0.00000 0.00000 "THR " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <>
16 44 17.400988 -6.265442 3.692004 702 T A 21 0.00000 0.00000 "THR " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <>
17 41 16.297161 -3.959271 2.261460 702 T A 21 0.00000 0.00000 "THR " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <>
18 43 14.257990 -4.277618 1.266790 703 T A 21 0.00000 0.00000 "THR " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <>
19 41 12.295224 -5.033197 0.816483 703 T A 21 0.00000 0.00000 "THR " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <>
20 43 10.166444 -5.079505 1.687341 704 T A 21 0.00000 0.00000 "THR " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <>
21 41 8.544335 -4.749933 3.048741 704 T A 21 0.00000 0.00000 "THR " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <>
22 3 17.243256 -5.497465 1.122448 702 T A 2 0.00000 0.00000 "THR " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
23 16 17.244935 -4.449344 0.147315 702 T A 70 0.00000 0.00000 "THR " " OG1" " " 8 0 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
24 3 16.666120 -6.766120 0.482716 702 T A 2 0.00000 0.00000 "THR " " CG2" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
25 41 18.261293 -5.758438 1.411577 702 T A 21 0.00000 0.00000 "THR " " HB " " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
26 42 17.731206 -4.735154 -0.629509 702 T A 21 0.00000 0.00000 "THR " " HG1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
27 41 17.265281 -7.040743 -0.385437 702 T A 21 0.00000 0.00000 "THR " "HG21" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
28 41 16.683900 -7.579706 1.207880 702 T A 21 0.00000 0.00000 "THR " "HG22" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
29 41 15.638389 -6.580904 0.170363 702 T A 21 0.00000 0.00000 "THR " "HG23" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
30 3 12.517151 -7.038987 1.367573 703 T A 2 0.00000 0.00000 "THR " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
31 16 12.557912 -7.218648 -0.052112 703 T A 70 0.00000 0.00000 "THR " " OG1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
32 3 11.205755 -7.627346 1.902270 703 T A 2 0.00000 0.00000 "THR " " CG2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
33 41 13.308147 -7.610881 1.852716 703 T A 21 0.00000 0.00000 "THR " " HB " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
34 42 12.449043 -8.149392 -0.260594 703 T A 21 0.00000 0.00000 "THR " " HG1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
35 41 11.147268 -8.683707 1.640008 703 T A 21 0.00000 0.00000 "THR " "HG21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
36 41 11.174397 -7.520436 2.986561 703 T A 21 0.00000 0.00000 "THR " "HG22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
37 41 10.362184 -7.096672 1.460824 703 T A 21 0.00000 0.00000 "THR " "HG23" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
38 3 9.479205 -5.131189 4.878849 704 T A 2 0.00000 0.00000 "THR " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
39 16 8.197227 -5.728330 5.101113 704 T A 70 0.00000 0.00000 "THR " " OG1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
40 3 9.793236 -4.187232 6.045964 704 T A 2 0.00000 0.00000 "THR " " CG2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
41 41 10.265929 -5.885353 4.898913 704 T A 21 0.00000 0.00000 "THR " " HB " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
42 42 8.192248 -6.168322 5.954332 704 T A 21 0.00000 0.00000 "THR " " HG1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
43 41 9.779679 -4.747505 6.980850 704 T A 21 0.00000 0.00000 "THR " "HG21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
44 41 10.779396 -3.745880 5.901751 704 T A 21 0.00000 0.00000 "THR " "HG22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
45 41 9.044152 -3.396429 6.086011 704 T A 21 0.00000 0.00000 "THR " "HG23" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
:::
}
m_bond[44] {
# 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 14 1 3 3
4 2 15 1 3 3
5 2 16 1 3 3
6 3 4 1 3 3
7 3 17 1 3 3
8 3 22 1 3 3
9 4 5 1 3 3
10 5 6 1 3 3
11 5 18 1 3 3
12 6 7 1 3 3
13 6 19 1 3 3
14 6 30 1 3 3
15 7 8 2 3 3
16 7 9 1 3 3
17 9 10 1 3 3
18 9 20 1 3 3
19 10 11 1 3 3
20 10 21 1 3 3
21 10 38 1 3 3
22 11 12 2 3 3
23 11 13 1 3 3
24 22 23 1 3 3
25 22 24 1 3 3
26 22 25 1 3 3
27 23 26 1 3 3
28 24 27 1 3 3
29 24 28 1 3 3
30 24 29 1 3 3
31 30 31 1 3 3
32 30 32 1 3 3
33 30 33 1 3 3
34 31 34 1 3 3
35 32 35 1 3 3
36 32 36 1 3 3
37 32 37 1 3 3
38 38 39 1 3 3
39 38 40 1 3 3
40 38 41 1 3 3
41 39 42 1 3 3
42 40 43 1 3 3
43 40 44 1 3 3
44 40 45 1 3 3
:::
}
}