cobot-io-0.1.4.3: test/PDB/BondsRestoring/PRO_3.mae
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
i_m_stars
s_m_entry_id
s_m_entry_name
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_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_Serial_Number-OPLS-2005
r_mmod_Solvation_Energy-OPLS-2005
i_m_ct_format
:::
PRO3
0
67
Structure
mmod_mini_1
-467.678161621094
9.04596614837646
73.5888290405273
78.2311325073242
0.1353909522295
3.32707834243774
-169.624328613281
"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"
338
1
1
1
1
1
1
"/home/shehovtsov/ownCloud/SchResults/ChemNext/Hedge.prj/Untitled Folder/fixed_tripeptides"
PRO_3.mae
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
32018
0.1225
0.1222
0.0002
0.1115
0
7_S_6_8_10_24
12_S_11_13_15_29
1
0.0456567071378231
1
-462.382202148438
2
m_depend[20] {
# 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 10 i_mmod_Serial_Number-OPLS-2005
20 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 14.210929 -3.765886 1.198079 702 P A 75 -0.50000 -0.50000 "PRO " " O " " " 8 0 3 1 FF5757 O1 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 16.310341 -5.455861 3.516660 702 P A 38 -0.20000 -0.20000 "PRO " " N " " " 7 1 3 1 2F2FFF N2 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 2 8 15 1 3 2 44 <> <>
3 3 16.110447 -4.726615 2.247753 702 P A 10 0.23000 0.23000 "PRO " " CA " " " 6 0 3 1 1EE11E C3 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 14.683147 -4.811199 1.653671 702 P A 10 0.50000 0.50000 "PRO " " C " " " 6 0 3 1 1EE11E C4 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 13.970602 -5.972382 1.614343 703 P A 38 -0.14000 -0.14000 "PRO " " N " " c1" 7 0 3 1 2F2FFF N12 -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 0 12 <> <> <> 5 -1 <> <>
6 3 12.598643 -6.029618 1.072286 703 P A 10 0.01000 0.01000 "PRO " " CA " " g0" 6 0 3 1 1EE11E C13 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <>
7 2 11.529383 -5.157319 1.786565 703 P A 10 0.50000 0.50000 "PRO " " C " " n1" 6 0 3 1 1EE11E C14 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <>
8 15 10.875603 -4.383017 1.080768 703 P A 75 -0.50000 -0.50000 "PRO " " O " " " 8 0 3 1 FF5757 O15 -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746
9 25 11.318151 -5.225869 3.124640 704 P A 38 -0.14000 -0.14000 "PRO " " N " " c1" 7 0 3 1 2F2FFF N22 -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 0 22 <> <> <> 9 -1 <> <>
10 3 10.385287 -4.325248 3.820657 704 P A 10 -0.09000 -0.09000 "PRO " " CA " " g0" 6 0 3 1 1EE11E C23 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <>
11 2 10.966095 -2.906473 3.979684 704 P A 10 0.70000 0.70000 "PRO " " C " " n1" 6 0 3 1 1EE11E C24 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <>
12 15 10.181992 -1.939370 3.897361 704 P A 75 -0.80000 -0.80000 "PRO " " O " " " 8 0 3 1 FF5757 O25 -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <>
13 18 12.185819 -2.760067 4.205008 704 P A 75 -0.80000 -0.80000 "PRO " " OXT" " n2" 8 -1 3 1 FF5757 O27 -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775
14 44 16.235857 -4.811269 4.288040 702 P A 21 0.31000 0.31000 "PRO " " H2 " " " 1 0 3 1 FFFFFF H14 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 14 45 <> <>
15 44 15.602165 -6.163119 3.619790 702 P A 21 0.31000 0.31000 "PRO " " H3 " " " 1 0 3 1 FFFFFF H15 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 15 -1 <> <>
16 41 16.322765 -3.678201 2.464467 702 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H16 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 16 -1 <> <>
17 41 12.658690 -5.651391 0.049207 703 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H17 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 17 -1 <> <>
18 41 9.445451 -4.257685 3.267804 704 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H18 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 18 -1 <> <>
19 3 17.643915 -6.093232 3.483425 702 P A 10 0.17000 0.17000 "PRO " " CD " " " 6 0 3 1 1EE11E C19 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 19 -1 <> <>
20 3 17.182077 -5.241570 1.271836 702 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C20 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 20 -1 <> <>
21 3 18.331465 -5.648566 2.187070 702 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C21 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 21 -1 <> <>
22 41 18.232153 -5.832449 4.364261 702 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H22 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 22 -1 <> <>
23 41 17.512798 -7.176205 3.488741 702 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 0 FFFFFF H23 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 23 -1 <> <>
24 41 16.834421 -6.106230 0.706810 702 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H24 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 24 -1 <> <>
25 41 17.478699 -4.481381 0.548189 702 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H25 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 25 -1 <> <>
26 41 18.961946 -4.781230 2.389053 702 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H26 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 26 -1 <> <>
27 41 18.966560 -6.424391 1.757809 702 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H27 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 27 -1 <> <>
28 3 14.437929 -7.318130 1.982113 703 P A 10 -0.05000 -0.05000 "PRO " " CD " " " 6 0 3 1 1EE11E C28 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 28 -1 <> <>
29 3 12.217418 -7.515512 0.969283 703 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C29 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 29 -1 <> <>
30 3 13.278926 -8.289501 1.740579 703 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C30 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 30 -1 <> <>
31 41 15.284907 -7.604328 1.357767 703 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H31 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 31 -1 <> <>
32 41 14.746715 -7.396274 3.022882 703 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 1 FFFFFF H32 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 32 -1 <> <>
33 41 11.212627 -7.729223 1.338132 703 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H33 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 33 -1 <> <>
34 41 12.234673 -7.820741 -0.077972 703 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H34 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 34 -1 <> <>
35 41 13.603318 -9.178906 1.198066 703 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H35 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 35 -1 <> <>
36 41 12.877048 -8.638723 2.691859 703 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H36 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 36 -1 <> <>
37 3 11.889497 -6.195341 4.065084 704 P A 10 -0.05000 -0.05000 "PRO " " CD " " " 6 0 3 1 1EE11E C37 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 37 -1 <> <>
38 3 10.118724 -4.998956 5.177012 704 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C38 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 38 -1 <> <>
39 3 11.370956 -5.814010 5.453440 704 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C39 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 39 -1 <> <>
40 41 11.536514 -7.192785 3.804970 704 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H40 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 40 -1 <> <>
41 41 12.976584 -6.194108 4.061871 704 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 1 FFFFFF H41 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 41 -1 <> <>
42 41 9.895600 -4.290298 5.976543 704 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H42 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 42 -1 <> <>
43 41 9.260262 -5.665815 5.087229 704 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H43 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 43 -1 <> <>
44 41 11.184384 -6.680324 6.089682 704 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H44 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 44 -1 <> <>
45 41 12.106841 -5.186680 5.959328 704 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H45 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 45 -1 <> <>
:::
}
m_bond[47] {
# 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 19 1 1 1
6 3 4 1 3 3
7 3 16 1 3 3
8 3 20 1 3 3
9 4 5 1 3 3
10 5 6 1 3 3
11 5 28 1 1 1
12 6 7 1 3 3
13 6 17 1 3 3
14 6 29 1 3 3
15 7 8 2 3 3
16 7 9 1 3 3
17 9 10 1 3 3
18 9 37 1 1 1
19 10 11 1 3 3
20 10 18 1 3 3
21 10 38 1 3 3
22 11 12 2 3 3
23 11 13 1 3 3
24 19 21 1 3 3
25 19 22 1 3 3
26 19 23 1 3 3
27 20 21 1 3 3
28 20 24 1 3 3
29 20 25 1 3 3
30 21 26 1 3 3
31 21 27 1 3 3
32 28 30 1 3 3
33 28 31 1 3 3
34 28 32 1 3 3
35 29 30 1 3 3
36 29 33 1 3 3
37 29 34 1 3 3
38 30 35 1 3 3
39 30 36 1 3 3
40 37 39 1 3 3
41 37 40 1 3 3
42 37 41 1 3 3
43 38 39 1 3 3
44 38 42 1 3 3
45 38 43 1 3 3
46 39 44 1 3 3
47 39 45 1 3 3
:::
}
}