cobot-io-0.1.4.3: test/MAE/small.mae
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
i_pdb_PDB_Model
s_pdb_PDB_format_version
s_m_source_file
i_m_source_file_index
i_m_ct_format
:::
""
1
3.0
/Users/ramso/Yandex.Disk.localized/Work/biocad/protein-protein-docking-benchmark/dataset/rigid/1AHW_A/cap/1AHW_r_b.pdb
1
2
m_atom[202] {
# 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_insertion_code
s_m_mmod_res
s_m_chain_name
i_m_color
s_m_pdb_residue_name
s_m_pdb_atom_name
i_m_atomic_number
i_m_formal_charge
i_m_secondary_structure
r_m_pdb_occupancy
i_pdb_PDB_serial
r_m_pdb_tfactor
:::
1 3 -8.785000 6.922000 45.212000 0 " " X A 2 "ACE " " CH3" 6 0 0 1 1 <>
2 2 -8.708000 7.238000 46.706000 0 " " X A 2 "ACE " " C " 6 0 0 1 2 <>
3 15 -8.867000 6.339000 47.528000 0 " " X A 2 "ACE " " O " 8 0 0 1 3 <>
4 41 -8.989000 5.837000 45.073000 0 " " X A 2 "ACE " "1H " 1 0 0 1 4 <>
5 41 -9.600000 7.518000 44.746000 0 " " X A 2 "ACE " "2H " 1 0 0 1 5 <>
6 41 -7.819000 7.185000 44.725000 0 " " X A 2 "ACE " "3H " 1 0 0 1 6 <>
7 25 -8.462000 8.528000 47.131000 1 " " D A 2 "ASP " " N " 7 0 0 1 7 30.31
8 3 -8.388000 8.833000 48.602000 1 " " D A 2 "ASP " " CA " 6 0 0 1 8 30.31
9 2 -7.004000 8.319000 49.088000 1 " " D A 2 "ASP " " C " 6 0 0 1 9 30.31
10 15 -6.337000 9.034000 49.834000 1 " " D A 2 "ASP " " O " 8 0 0 1 10 81.66
11 3 -9.589000 8.274000 49.414000 1 " " D A 2 "ASP " " CB " 6 0 0 1 11 81.66
12 2 -9.666000 6.743000 49.521000 1 " " D A 2 "ASP " " CG " 6 0 0 1 12 81.66
13 15 -9.431000 6.239000 50.639000 1 " " D A 2 "ASP " " OD1" 8 0 0 1 13 81.66
14 18 -9.915000 6.116000 48.471000 1 " " D A 2 "ASP " " OD2" 8 -1 0 1 14 81.66
15 43 -8.331000 9.267000 46.455000 1 " " D A 2 "ASP " " H2 " 1 0 0 1 15 30.31
16 41 -8.402000 9.923000 48.627000 1 " " D A 2 "ASP " " HA " 1 0 0 1 16 30.31
17 41 -10.536000 8.640000 49.016000 1 " " D A 2 "ASP " " HB3" 1 0 0 1 17 81.66
18 41 -9.550000 8.675000 50.429000 1 " " D A 2 "ASP " " HB2" 1 0 0 1 18 81.66
19 25 -6.634000 7.082000 48.706000 2 " " I A 2 "ILE " " N " 7 0 0 1 19 17.24
20 3 -5.404000 6.383000 49.057000 2 " " I A 2 "ILE " " CA " 6 0 0 1 20 17.24
21 2 -4.271000 6.810000 48.106000 2 " " I A 2 "ILE " " C " 6 0 0 1 21 17.24
22 15 -4.192000 6.331000 46.975000 2 " " I A 2 "ILE " " O " 8 0 0 1 22 25.27
23 3 -5.623000 4.830000 49.077000 2 " " I A 2 "ILE " " CB " 6 0 0 1 23 25.27
24 3 -4.350000 3.942000 49.054000 2 " " I A 2 "ILE " " CG1" 6 0 0 1 24 25.27
25 3 -6.594000 4.327000 47.986000 2 " " I A 2 "ILE " " CG2" 6 0 0 1 25 25.27
26 3 -3.237000 4.330000 50.036000 2 " " I A 2 "ILE " " CD1" 6 0 0 1 26 25.27
27 43 -7.275000 6.532000 48.152000 2 " " I A 2 "ILE " " H " 1 0 0 1 27 17.24
28 41 -5.134000 6.683000 50.072000 2 " " I A 2 "ILE " " HA " 1 0 0 1 28 17.24
29 41 -6.107000 4.615000 50.031000 2 " " I A 2 "ILE " " HB " 1 0 0 1 29 25.27
30 41 -3.935000 3.916000 48.046000 2 " " I A 2 "ILE " "HG13" 1 0 0 1 30 25.27
31 41 -4.644000 2.913000 49.263000 2 " " I A 2 "ILE " "HG12" 1 0 0 1 31 25.27
32 41 -6.710000 3.244000 48.037000 2 " " I A 2 "ILE " "HG21" 1 0 0 1 32 25.27
33 41 -7.595000 4.742000 48.101000 2 " " I A 2 "ILE " "HG22" 1 0 0 1 33 25.27
34 41 -6.241000 4.577000 46.986000 2 " " I A 2 "ILE " "HG23" 1 0 0 1 34 25.27
35 41 -2.941000 3.477000 50.646000 2 " " I A 2 "ILE " "HD11" 1 0 0 1 35 25.27
36 41 -2.354000 4.673000 49.498000 2 " " I A 2 "ILE " "HD12" 1 0 0 1 36 25.27
37 41 -3.542000 5.125000 50.710000 2 " " I A 2 "ILE " "HD13" 1 0 0 1 37 25.27
38 25 -3.444000 7.750000 48.589000 3 " " K A 2 "LYS " " N " 7 0 0 1 38 34.64
39 3 -2.336000 8.349000 47.850000 3 " " K A 2 "LYS " " CA " 6 0 0 1 39 34.64
40 2 -1.127000 7.408000 47.751000 3 " " K A 2 "LYS " " C " 6 0 0 1 40 34.64
41 15 -0.731000 6.818000 48.755000 3 " " K A 2 "LYS " " O " 8 0 0 1 41 69.34
42 3 -1.974000 9.706000 48.503000 3 " " K A 2 "LYS " " CB " 6 0 0 1 42 69.34
43 3 -0.665000 10.349000 47.988000 3 " " K A 2 "LYS " " CG " 6 0 0 1 43 69.34
44 3 -0.475000 11.818000 48.390000 3 " " K A 2 "LYS " " CD " 6 0 0 1 44 69.34
45 3 -1.315000 12.784000 47.541000 3 " " K A 2 "LYS " " CE " 6 0 0 1 45 69.34
46 32 -1.050000 14.186000 47.903000 3 " " K A 2 "LYS " " NZ " 7 1 0 1 46 69.34
47 43 -3.565000 8.072000 49.540000 3 " " K A 2 "LYS " " H " 1 0 0 1 47 34.64
48 41 -2.692000 8.558000 46.839000 3 " " K A 2 "LYS " " HA " 1 0 0 1 48 34.64
49 41 -1.882000 9.581000 49.583000 3 " " K A 2 "LYS " " HB3" 1 0 0 1 49 69.34
50 41 -2.810000 10.388000 48.353000 3 " " K A 2 "LYS " " HB2" 1 0 0 1 50 69.34
51 41 -0.610000 10.265000 46.901000 3 " " K A 2 "LYS " " HG3" 1 0 0 1 51 69.34
52 41 0.184000 9.784000 48.375000 3 " " K A 2 "LYS " " HG2" 1 0 0 1 52 69.34
53 41 0.582000 12.073000 48.302000 3 " " K A 2 "LYS " " HD3" 1 0 0 1 53 69.34
54 41 -0.729000 11.939000 49.444000 3 " " K A 2 "LYS " " HD2" 1 0 0 1 54 69.34
55 41 -2.380000 12.585000 47.665000 3 " " K A 2 "LYS " " HE3" 1 0 0 1 55 69.34
56 41 -1.084000 12.653000 46.483000 3 " " K A 2 "LYS " " HE2" 1 0 0 1 56 69.34
57 44 -1.609000 14.795000 47.322000 3 " " K A 2 "LYS " " HZ1" 1 0 0 1 57 69.34
58 44 -1.289000 14.335000 48.873000 3 " " K A 2 "LYS " " HZ2" 1 0 0 1 58 69.34
59 44 -0.072000 14.393000 47.762000 3 " " K A 2 "LYS " " HZ3" 1 0 0 1 59 69.34
3410 25 -8.382000 11.633000 16.946000 10 " " E B 2 "GLU " " N " 7 0 2 1 3411 8.93
3411 3 -9.715000 12.157000 17.191000 10 " " E B 2 "GLU " " CA " 6 0 2 1 3412 8.93
3412 2 -9.590000 13.665000 17.450000 10 " " E B 2 "GLU " " C " 6 0 2 1 3413 8.93
3413 15 -9.030000 14.054000 18.475000 10 " " E B 2 "GLU " " O " 8 0 2 1 3414 30.2
3414 3 -10.323000 11.388000 18.396000 10 " " E B 2 "GLU " " CB " 6 0 2 1 3415 30.2
3415 3 -11.833000 11.576000 18.604000 10 " " E B 2 "GLU " " CG " 6 0 2 1 3416 30.2
3416 2 -12.658000 10.923000 17.495000 10 " " E B 2 "GLU " " CD " 6 0 2 1 3417 30.2
3417 15 -12.525000 9.689000 17.338000 10 " " E B 2 "GLU " " OE1" 8 0 2 1 3418 30.2
3418 18 -13.405000 11.669000 16.827000 10 " " E B 2 "GLU " " OE2" 8 -1 2 1 3419 30.2
3419 43 -7.615000 12.187000 17.300000 10 " " E B 2 "GLU " " H " 1 0 2 1 3420 8.93
3420 41 -10.322000 11.996000 16.297000 10 " " E B 2 "GLU " " HA " 1 0 2 1 3421 8.93
3421 41 -9.798000 11.676000 19.305000 10 " " E B 2 "GLU " " HB3" 1 0 2 1 3422 30.2
3422 41 -10.128000 10.318000 18.313000 10 " " E B 2 "GLU " " HB2" 1 0 2 1 3423 30.2
3423 41 -12.084000 12.633000 18.684000 10 " " E B 2 "GLU " " HG3" 1 0 2 1 3424 30.2
3424 41 -12.123000 11.111000 19.544000 10 " " E B 2 "GLU " " HG2" 1 0 2 1 3425 30.2
3425 25 -10.112000 14.485000 16.523000 11 " " L B 2 "LEU " " N " 7 0 2 1 3426 25.49
3426 3 -10.244000 15.932000 16.697000 11 " " L B 2 "LEU " " CA " 6 0 2 1 3427 25.49
3427 2 -11.690000 16.234000 17.100000 11 " " L B 2 "LEU " " C " 6 0 2 1 3428 25.49
3428 15 -12.606000 15.746000 16.438000 11 " " L B 2 "LEU " " O " 8 0 2 1 3429 2.48
3429 3 -9.887000 16.655000 15.380000 11 " " L B 2 "LEU " " CB " 6 0 2 1 3430 2.48
3430 3 -9.805000 18.197000 15.487000 11 " " L B 2 "LEU " " CG " 6 0 2 1 3431 2.48
3431 3 -8.751000 18.692000 16.499000 11 " " L B 2 "LEU " " CD1" 6 0 2 1 3432 2.48
3432 3 -9.570000 18.799000 14.097000 11 " " L B 2 "LEU " " CD2" 6 0 2 1 3433 2.48
3433 43 -10.561000 14.095000 15.707000 11 " " L B 2 "LEU " " H " 1 0 2 1 3434 25.49
3434 41 -9.569000 16.272000 17.480000 11 " " L B 2 "LEU " " HA " 1 0 2 1 3435 25.49
3435 41 -10.625000 16.392000 14.620000 11 " " L B 2 "LEU " " HB3" 1 0 2 1 3436 2.48
3436 41 -8.949000 16.268000 14.994000 11 " " L B 2 "LEU " " HB2" 1 0 2 1 3437 2.48
3437 41 -10.774000 18.568000 15.821000 11 " " L B 2 "LEU " " HG " 1 0 2 1 3438 2.48
3438 41 -8.108000 19.459000 16.074000 11 " " L B 2 "LEU " "HD11" 1 0 2 1 3439 2.48
3439 41 -9.229000 19.121000 17.381000 11 " " L B 2 "LEU " "HD12" 1 0 2 1 3440 2.48
3440 41 -8.097000 17.891000 16.838000 11 " " L B 2 "LEU " "HD13" 1 0 2 1 3441 2.48
3441 41 -9.535000 19.882000 14.128000 11 " " L B 2 "LEU " "HD21" 1 0 2 1 3442 2.48
3442 41 -8.631000 18.457000 13.667000 11 " " L B 2 "LEU " "HD22" 1 0 2 1 3443 2.48
3443 41 -10.369000 18.519000 13.410000 11 " " L B 2 "LEU " "HD23" 1 0 2 1 3444 2.48
3444 25 -11.870000 17.033000 18.161000 12 " " V B 2 "VAL " " N " 7 0 2 1 3445 19.02
3445 3 -13.194000 17.379000 18.677000 12 " " V B 2 "VAL " " CA " 6 0 2 1 3446 19.02
3446 2 -13.223000 18.870000 19.041000 12 " " V B 2 "VAL " " C " 6 0 2 1 3447 19.02
3447 15 -12.222000 19.413000 19.501000 12 " " V B 2 "VAL " " O " 8 0 2 1 3448 8.79
3448 3 -13.566000 16.559000 19.947000 12 " " V B 2 "VAL " " CB " 6 0 2 1 3449 8.79
3449 3 -15.045000 16.737000 20.344000 12 " " V B 2 "VAL " " CG1" 6 0 2 1 3450 8.79
3450 3 -13.282000 15.059000 19.792000 12 " " V B 2 "VAL " " CG2" 6 0 2 1 3451 8.79
3451 43 -11.075000 17.398000 18.671000 12 " " V B 2 "VAL " " H " 1 0 2 1 3452 19.02
3452 41 -13.954000 17.214000 17.912000 12 " " V B 2 "VAL " " HA " 1 0 2 1 3453 19.02
3453 41 -12.955000 16.903000 20.785000 12 " " V B 2 "VAL " " HB " 1 0 2 1 3454 8.79
3454 41 -15.334000 16.044000 21.132000 12 " " V B 2 "VAL " "HG11" 1 0 2 1 3455 8.79
3455 41 -15.240000 17.737000 20.723000 12 " " V B 2 "VAL " "HG12" 1 0 2 1 3456 8.79
3456 41 -15.710000 16.559000 19.499000 12 " " V B 2 "VAL " "HG13" 1 0 2 1 3457 8.79
3457 41 -13.532000 14.531000 20.708000 12 " " V B 2 "VAL " "HG21" 1 0 2 1 3458 8.79
3458 41 -13.860000 14.619000 18.978000 12 " " V B 2 "VAL " "HG22" 1 0 2 1 3459 8.79
3459 41 -12.228000 14.865000 19.600000 12 " " V B 2 "VAL " "HG23" 1 0 2 1 3460 8.79
3460 25 -14.381000 19.505000 18.826000 13 " " R B 2 "ARG " " N " 7 0 0 1 3461 16.62
3461 3 -14.617000 20.911000 19.145000 13 " " R B 2 "ARG " " CA " 6 0 0 1 3462 16.62
3462 2 -14.974000 21.068000 20.640000 13 " " R B 2 "ARG " " C " 6 0 0 1 3463 16.62
3463 15 -15.706000 20.226000 21.159000 13 " " R B 2 "ARG " " O " 8 0 0 1 3464 59.42
3464 3 -15.741000 21.435000 18.221000 13 " " R B 2 "ARG " " CB " 6 0 0 1 3465 59.42
3465 3 -15.491000 21.165000 16.719000 13 " " R B 2 "ARG " " CG " 6 0 0 1 3466 59.42
3466 3 -14.313000 21.961000 16.133000 13 " " R B 2 "ARG " " CD " 6 0 0 1 3467 59.42
3467 25 -13.880000 21.431000 14.832000 13 " " R B 2 "ARG " " NE " 7 0 0 1 3468 59.42
3468 2 -12.617000 21.138000 14.473000 13 " " R B 2 "ARG " " CZ " 6 0 0 1 3469 59.42
3469 25 -11.585000 21.289000 15.312000 13 " " R B 2 "ARG " " NH1" 7 0 0 1 3470 59.42
3470 31 -12.378000 20.681000 13.240000 13 " " R B 2 "ARG " " NH2" 7 1 0 1 3471 59.42
3471 43 -15.171000 18.993000 18.461000 13 " " R B 2 "ARG " " H " 1 0 0 1 3472 16.62
3472 41 -13.699000 21.450000 18.925000 13 " " R B 2 "ARG " " HA " 1 0 0 1 3473 16.62
3473 41 -15.879000 22.504000 18.384000 13 " " R B 2 "ARG " " HB3" 1 0 0 1 3474 59.42
3474 41 -16.685000 20.963000 18.499000 13 " " R B 2 "ARG " " HB2" 1 0 0 1 3475 59.42
3475 41 -16.392000 21.515000 16.213000 13 " " R B 2 "ARG " " HG3" 1 0 0 1 3476 59.42
3476 41 -15.418000 20.104000 16.480000 13 " " R B 2 "ARG " " HG2" 1 0 0 1 3477 59.42
3477 41 -13.507000 22.103000 16.843000 13 " " R B 2 "ARG " " HD3" 1 0 0 1 3478 59.42
3478 41 -14.668000 22.963000 15.890000 13 " " R B 2 "ARG " " HD2" 1 0 0 1 3479 59.42
3479 43 -14.611000 21.315000 14.145000 13 " " R B 2 "ARG " " HE " 1 0 0 1 3480 59.42
3480 43 -10.636000 21.144000 14.995000 13 " " R B 2 "ARG " "HH12" 1 0 0 1 3481 59.42
3481 43 -11.735000 21.588000 16.268000 13 " " R B 2 "ARG " "HH11" 1 0 0 1 3482 59.42
3482 44 -11.439000 20.434000 12.967000 13 " " R B 2 "ARG " "HH22" 1 0 0 1 3483 59.42
3483 44 -13.136000 20.553000 12.584000 13 " " R B 2 "ARG " "HH21" 1 0 0 1 3484 59.42
3484 25 -14.446000 22.113000 21.321000 13 "A" P B 2 "PRO " " N " 7 0 0 1 3485 15.3
3485 3 -14.707000 22.340000 22.757000 13 "A" P B 2 "PRO " " CA " 6 0 0 1 3486 15.3
3486 2 -16.199000 22.552000 23.078000 13 "A" P B 2 "PRO " " C " 6 0 0 1 3487 15.3
3487 15 -16.896000 23.250000 22.342000 13 "A" P B 2 "PRO " " O " 8 0 0 1 3488 8.93
3488 3 -13.856000 23.575000 23.097000 13 "A" P B 2 "PRO " " CB " 6 0 0 1 3489 8.93
3489 3 -13.694000 24.312000 21.779000 13 "A" P B 2 "PRO " " CG " 6 0 0 1 3490 8.93
3490 3 -13.610000 23.179000 20.765000 13 "A" P B 2 "PRO " " CD " 6 0 0 1 3491 8.93
3491 41 -14.344000 21.483000 23.329000 13 "A" P B 2 "PRO " " HA " 1 0 0 1 3492 15.3
3492 41 -12.879000 23.249000 23.458000 13 "A" P B 2 "PRO " " HB3" 1 0 0 1 3493 8.93
3493 41 -14.289000 24.206000 23.874000 13 "A" P B 2 "PRO " " HB2" 1 0 0 1 3494 8.93
3494 41 -12.831000 24.978000 21.756000 13 "A" P B 2 "PRO " " HG3" 1 0 0 1 3495 8.93
3495 41 -14.586000 24.909000 21.584000 13 "A" P B 2 "PRO " " HG2" 1 0 0 1 3496 8.93
3496 41 -13.931000 23.521000 19.781000 13 "A" P B 2 "PRO " " HD2" 1 0 0 1 3497 8.93
3497 41 -12.587000 22.809000 20.691000 13 "A" P B 2 "PRO " " HD3" 1 0 0 1 3498 8.93
3498 25 -16.649000 21.902000 24.160000 15 " " G B 2 "GLY " " N " 7 0 0 1 3499 21.1
3499 3 -18.027000 21.912000 24.642000 15 " " G B 2 "GLY " " CA " 6 0 0 1 3500 21.1
3500 2 -18.807000 20.687000 24.144000 15 " " G B 2 "GLY " " C " 6 0 0 1 3501 21.1
3501 15 -19.732000 20.258000 24.832000 15 " " G B 2 "GLY " " O " 8 0 0 1 3502 42.98
3502 43 -15.986000 21.381000 24.719000 15 " " G B 2 "GLY " " H " 1 0 0 1 3503 21.1
3503 41 -18.550000 22.822000 24.344000 15 " " G B 2 "GLY " " HA3" 1 0 0 1 3504 21.1
3504 41 -18.006000 21.902000 25.733000 15 " " G B 2 "GLY " " HA2" 1 0 0 1 3505 21.1
3505 25 -18.426000 20.096000 22.994000 16 " " A B 2 "ALA " " N " 7 0 0 1 3506 29.24
3506 3 -18.998000 18.849000 22.478000 16 " " A B 2 "ALA " " CA " 6 0 0 1 3507 29.24
3507 2 -18.601000 17.640000 23.342000 16 " " A B 2 "ALA " " C " 6 0 0 1 3508 29.24
3508 15 -17.679000 17.740000 24.152000 16 " " A B 2 "ALA " " O " 8 0 0 1 3509 50.96
3509 3 -18.540000 18.647000 21.024000 16 " " A B 2 "ALA " " CB " 6 0 0 1 3510 50.96
3510 43 -17.647000 20.476000 22.475000 16 " " A B 2 "ALA " " H " 1 0 0 1 3511 29.24
3511 41 -20.086000 18.944000 22.489000 16 " " A B 2 "ALA " " HA " 1 0 0 1 3512 29.24
3512 41 -19.094000 17.837000 20.547000 16 " " A B 2 "ALA " " HB1" 1 0 0 1 3513 50.96
3513 41 -18.701000 19.546000 20.427000 16 " " A B 2 "ALA " " HB2" 1 0 0 1 3514 50.96
3514 41 -17.484000 18.391000 20.967000 16 " " A B 2 "ALA " " HB3" 1 0 0 1 3515 50.96
3515 25 -19.302000 16.516000 23.138000 17 " " L B 2 "LEU " " N " 7 0 0 1 3516 10.06
3516 3 -18.965000 15.225000 23.735000 17 " " L B 2 "LEU " " CA " 6 0 0 1 3517 10.06
3517 2 -18.448000 14.286000 22.638000 17 " " L B 2 "LEU " " C " 6 0 0 1 3518 10.06
3518 15 -18.788000 14.445000 21.465000 17 " " L B 2 "LEU " " O " 8 0 0 1 3519 34.98
3519 3 -20.175000 14.696000 24.553000 17 " " L B 2 "LEU " " CB " 6 0 0 1 3520 34.98
3520 3 -21.379000 14.086000 23.801000 17 " " L B 2 "LEU " " CG " 6 0 0 1 3521 34.98
3521 3 -21.112000 12.659000 23.268000 17 " " L B 2 "LEU " " CD1" 6 0 0 1 3522 34.98
3522 3 -22.604000 14.084000 24.733000 17 " " L B 2 "LEU " " CD2" 6 0 0 1 3523 34.98
3523 43 -20.040000 16.503000 22.449000 17 " " L B 2 "LEU " " H " 1 0 0 1 3524 10.06
3524 41 -18.144000 15.353000 24.442000 17 " " L B 2 "LEU " " HA " 1 0 0 1 3525 10.06
3525 41 -20.527000 15.524000 25.171000 17 " " L B 2 "LEU " " HB3" 1 0 0 1 3526 34.98
3526 41 -19.841000 13.951000 25.268000 17 " " L B 2 "LEU " " HB2" 1 0 0 1 3527 34.98
3527 41 -21.620000 14.727000 22.952000 17 " " L B 2 "LEU " " HG " 1 0 0 1 3528 34.98
3528 41 -21.896000 11.955000 23.548000 17 " " L B 2 "LEU " "HD11" 1 0 0 1 3529 34.98
3529 41 -21.053000 12.656000 22.180000 17 " " L B 2 "LEU " "HD12" 1 0 0 1 3530 34.98
3530 41 -20.178000 12.246000 23.648000 17 " " L B 2 "LEU " "HD13" 1 0 0 1 3531 34.98
3531 41 -23.404000 13.447000 24.354000 17 " " L B 2 "LEU " "HD21" 1 0 0 1 3532 34.98
3532 41 -22.346000 13.734000 25.734000 17 " " L B 2 "LEU " "HD22" 1 0 0 1 3533 34.98
3533 41 -23.015000 15.088000 24.831000 17 " " L B 2 "LEU " "HD23" 1 0 0 1 3534 34.98
3534 25 -17.625000 13.322000 23.061000 18 " " V B 2 "VAL " " N " 7 0 2 1 3535 14.24
3535 3 -16.968000 12.350000 22.196000 18 " " V B 2 "VAL " " CA " 6 0 2 1 3536 14.24
3536 2 -16.978000 10.984000 22.885000 18 " " V B 2 "VAL " " C " 6 0 2 1 3537 14.24
3537 15 -16.782000 10.924000 24.095000 18 " " V B 2 "VAL " " O " 8 0 2 1 3538 21.02
3538 3 -15.504000 12.776000 21.901000 18 " " V B 2 "VAL " " CB " 6 0 2 1 3539 21.02
3539 3 -14.637000 12.974000 23.163000 18 " " V B 2 "VAL " " CG1" 6 0 2 1 3540 21.02
3540 3 -14.793000 11.832000 20.912000 18 " " V B 2 "VAL " " CG2" 6 0 2 1 3541 21.02
3541 43 -17.420000 13.236000 24.048000 18 " " V B 2 "VAL " " H " 1 0 2 1 3542 14.24
3542 41 -17.512000 12.262000 21.253000 18 " " V B 2 "VAL " " HA " 1 0 2 1 3543 14.24
3543 41 -15.575000 13.746000 21.412000 18 " " V B 2 "VAL " " HB " 1 0 2 1 3544 21.02
3544 41 -13.721000 13.509000 22.925000 18 " " V B 2 "VAL " "HG11" 1 0 2 1 3545 21.02
3545 41 -15.148000 13.566000 23.922000 18 " " V B 2 "VAL " "HG12" 1 0 2 1 3546 21.02
3546 41 -14.353000 12.025000 23.619000 18 " " V B 2 "VAL " "HG13" 1 0 2 1 3547 21.02
3547 41 -13.802000 12.206000 20.669000 18 " " V B 2 "VAL " "HG21" 1 0 2 1 3548 21.02
3548 41 -14.668000 10.828000 21.315000 18 " " V B 2 "VAL " "HG22" 1 0 2 1 3549 21.02
3549 41 -15.348000 11.750000 19.978000 18 " " V B 2 "VAL " "HG23" 1 0 2 1 3550 21.02
5 41 -9.600000 7.518000 44.746000 3 " " X A 2 "LYS " "2H " 1 0 0 1 5 <>
25 3 -6.594000 4.327000 47.986000 3 " " I A 2 "LYS " " CG2" 6 0 0 1 25 25.27
28 41 -5.134000 6.683000 50.072000 3 " " I A 2 "LYS " " HA " 1 0 0 1 28 17.24
:::
}
m_bond[199] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 2 15 1
2 31 44 1
3 15 60 1
4 52 27 1
5 57 30 1
6 56 8 1
7 38 9 1
8 16 36 1
9 31 35 1
10 42 22 1
11 38 10 1
12 46 40 1
13 36 8 1
14 46 7 1
15 35 13 1
16 60 31 1
17 40 32 1
18 46 45 1
19 29 1 1
20 9 53 1
21 22 33 1
22 41 18 1
23 45 31 1
24 13 53 1
25 40 19 1
26 55 20 1
27 16 22 1
28 51 36 1
29 46 56 1
30 8 17 1
31 56 40 1
32 50 6 1
33 57 16 1
34 57 34 1
35 48 47 1
36 28 48 1
37 57 30 1
38 39 40 1
39 11 6 1
40 35 55 1
41 47 30 1
42 4 35 1
43 60 35 1
44 39 56 1
45 44 24 1
46 29 55 1
47 29 41 1
48 6 55 1
49 52 51 1
50 32 21 1
51 55 55 1
52 43 55 1
53 30 44 1
54 54 47 1
55 13 50 1
56 14 56 1
57 44 54 1
58 58 21 1
59 27 58 1
60 84 122 2
61 122 122 2
62 109 79 2
63 103 121 2
64 102 139 2
65 93 93 2
66 68 103 2
67 110 77 2
68 109 63 2
69 86 83 2
70 123 137 2
71 110 131 2
72 122 85 2
73 75 110 2
74 131 138 2
75 88 134 2
76 117 81 2
77 107 74 2
78 67 61 2
79 97 134 2
80 94 131 2
81 65 95 2
82 124 100 2
83 120 106 2
84 71 111 2
85 95 129 2
86 104 116 2
87 61 95 2
88 88 132 2
89 80 97 2
90 68 121 2
91 138 87 2
92 84 134 2
93 86 139 2
94 84 76 2
95 83 85 2
96 76 61 2
97 116 98 2
98 64 82 2
99 106 93 2
100 96 102 2
101 98 122 2
102 74 82 2
103 123 130 2
104 114 127 2
105 102 122 2
106 90 126 2
107 118 92 2
108 88 71 2
109 120 132 2
110 135 71 2
111 125 136 2
112 71 67 2
113 128 110 2
114 67 95 2
115 83 72 2
116 60 70 2
117 99 135 2
118 87 87 2
119 63 124 2
120 64 110 2
121 127 81 2
122 90 106 2
123 93 92 2
124 62 91 2
125 67 119 2
126 95 70 2
127 134 115 2
128 113 115 2
129 93 112 2
130 102 106 2
131 136 105 2
132 82 126 2
133 109 103 2
134 66 119 2
135 84 60 2
136 79 67 2
137 63 96 2
138 74 134 2
139 112 91 2
140 105 68 2
141 125 80 2
142 136 75 2
143 62 117 2
144 66 124 2
145 105 120 2
146 141 63 2
147 63 90 2
148 139 60 2
149 77 73 2
150 81 118 2
151 81 72 2
152 123 126 2
153 128 136 2
154 83 91 2
155 86 124 2
156 140 108 2
157 126 98 2
158 67 92 2
159 131 69 2
160 69 94 2
161 137 66 2
162 99 87 2
163 134 134 2
164 134 72 2
165 91 138 2
166 89 97 2
167 109 128 2
168 123 100 2
169 61 64 2
170 68 114 2
171 119 115 2
172 122 106 2
173 131 84 2
174 93 94 2
175 124 118 2
176 82 119 2
177 107 95 2
178 112 64 2
179 71 71 2
180 89 62 2
181 89 61 2
182 120 80 2
183 85 61 2
184 97 95 2
185 94 98 2
186 98 139 2
187 115 133 2
188 115 64 2
189 136 66 2
190 131 62 2
191 83 102 2
192 121 60 2
193 117 110 2
194 134 138 2
195 119 89 2
196 137 128 2
197 112 118 2
198 105 116 2
199 95 69 2
:::
}
}