NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555080 |
2m0p   |
18816 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m0p
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 506
_Distance_constraint_stats_list.Viol_count 921
_Distance_constraint_stats_list.Viol_total 1777.658
_Distance_constraint_stats_list.Viol_max 0.963
_Distance_constraint_stats_list.Viol_rms 0.0442
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0965
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 HIS 0.109 0.074 13 0 "[ . 1 . 2]"
1 3 ALA 0.169 0.070 1 0 "[ . 1 . 2]"
1 4 PRO 0.570 0.202 12 0 "[ . 1 . 2]"
1 5 ALA 0.459 0.202 12 0 "[ . 1 . 2]"
1 6 SER 0.652 0.169 6 0 "[ . 1 . 2]"
1 7 CYS 3.412 0.169 6 0 "[ . 1 . 2]"
1 8 LEU 8.486 0.167 20 0 "[ . 1 . 2]"
1 9 ASP 4.659 0.407 9 0 "[ . 1 . 2]"
1 10 THR 0.075 0.039 13 0 "[ . 1 . 2]"
1 11 GLN 13.302 0.204 17 0 "[ . 1 . 2]"
1 12 TYR 12.135 0.963 16 3 "[ . - * .+ 2]"
1 13 THR 5.048 0.252 16 0 "[ . 1 . 2]"
1 14 CYS 1.283 0.365 7 0 "[ . 1 . 2]"
1 15 ASP 0.017 0.017 19 0 "[ . 1 . 2]"
1 16 ASN 5.181 0.350 1 0 "[ . 1 . 2]"
1 17 HIS 0.757 0.148 14 0 "[ . 1 . 2]"
1 18 GLN 1.752 0.365 7 0 "[ . 1 . 2]"
1 19 CYS 0.372 0.138 10 0 "[ . 1 . 2]"
1 20 ILE 5.286 0.148 17 0 "[ . 1 . 2]"
1 21 SER 0.679 0.095 16 0 "[ . 1 . 2]"
1 22 LYS 7.798 0.963 16 3 "[ . - * .+ 2]"
1 23 ASN 0.611 0.137 5 0 "[ . 1 . 2]"
1 24 TRP 3.257 0.148 19 0 "[ . 1 . 2]"
1 25 VAL 4.380 0.260 10 0 "[ . 1 . 2]"
1 26 CYS 4.009 0.330 14 0 "[ . 1 . 2]"
1 27 ASP 1.766 0.147 11 0 "[ . 1 . 2]"
1 28 THR 0.239 0.038 11 0 "[ . 1 . 2]"
1 29 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASP 2.583 0.125 5 0 "[ . 1 . 2]"
1 32 CYS 0.490 0.082 10 0 "[ . 1 . 2]"
1 34 ASP 2.241 0.163 19 0 "[ . 1 . 2]"
1 35 GLY 0.307 0.082 10 0 "[ . 1 . 2]"
1 36 SER 2.291 0.194 13 0 "[ . 1 . 2]"
1 37 ASP 1.378 0.148 17 0 "[ . 1 . 2]"
1 38 GLU 4.397 0.330 14 0 "[ . 1 . 2]"
1 39 LYS 15.232 0.656 12 9 "[- **** * 1*+ . *2]"
1 40 ASN 3.810 0.279 14 0 "[ . 1 . 2]"
1 41 CYS 0.958 0.263 14 0 "[ . 1 . 2]"
1 42 ASN 0.935 0.421 6 0 "[ . 1 . 2]"
1 43 SER 2.041 0.394 11 0 "[ . 1 . 2]"
1 44 THR 1.684 0.394 11 0 "[ . 1 . 2]"
1 45 GLU 7.251 0.537 3 2 "[ + . 1 -. 2]"
1 46 THR 0.747 0.278 6 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 TYR QE 1 25 VAL MG2 3.092 . 4.287 3.670 3.412 3.981 . 0 0 "[ . 1 . 2]" 1
2 1 12 TYR HA 1 12 TYR QD 2.669 . 3.559 2.607 2.456 2.795 . 0 0 "[ . 1 . 2]" 1
3 1 12 TYR QD 1 25 VAL MG2 2.751 . 3.697 2.744 2.624 2.954 . 0 0 "[ . 1 . 2]" 1
4 1 12 TYR QD 1 20 ILE HG13 2.826 . 3.825 3.418 3.147 3.634 . 0 0 "[ . 1 . 2]" 1
5 1 12 TYR HB3 1 12 TYR QD 2.593 . 3.434 2.292 2.265 2.322 . 0 0 "[ . 1 . 2]" 1
6 1 12 TYR HB2 1 12 TYR QD 2.549 . 3.361 2.558 2.483 2.611 . 0 0 "[ . 1 . 2]" 1
7 1 12 TYR QE 1 14 CYS HA 2.493 . 3.270 2.470 2.009 3.027 . 0 0 "[ . 1 . 2]" 1
8 1 12 TYR QE 1 37 ASP HA 2.562 . 3.383 2.650 2.325 2.981 . 0 0 "[ . 1 . 2]" 1
9 1 12 TYR QE 1 25 VAL MG1 3.147 . 4.385 3.765 3.377 4.283 . 0 0 "[ . 1 . 2]" 1
10 1 24 TRP HA 1 24 TRP HD1 2.540 . 3.346 2.373 2.151 2.514 . 0 0 "[ . 1 . 2]" 1
11 1 12 TYR QD 1 20 ILE HG12 3.118 . 4.333 2.747 2.417 3.025 . 0 0 "[ . 1 . 2]" 1
12 1 12 TYR QD 1 20 ILE MG 3.337 . 4.729 4.398 4.083 4.692 . 0 0 "[ . 1 . 2]" 1
13 1 12 TYR QD 1 22 LYS HG3 3.291 . 4.645 4.610 4.118 5.608 0.963 16 3 "[ . * - .+ 2]" 1
14 1 24 TRP HB3 1 24 TRP HD1 3.103 . 4.307 3.601 3.405 3.709 . 0 0 "[ . 1 . 2]" 1
15 1 23 ASN HB3 1 24 TRP HD1 3.109 . 4.317 3.357 2.608 4.003 . 0 0 "[ . 1 . 2]" 1
16 1 24 TRP HB2 1 24 TRP HD1 3.192 . 4.465 3.645 3.541 3.787 . 0 0 "[ . 1 . 2]" 1
17 1 12 TYR QD 1 14 CYS HA 3.243 . 4.557 3.406 3.071 3.719 . 0 0 "[ . 1 . 2]" 1
18 1 12 TYR QD 1 37 ASP HA 3.218 . 4.512 3.912 3.612 4.267 . 0 0 "[ . 1 . 2]" 1
19 1 2 HIS HB3 1 2 HIS HD2 3.031 . 4.179 3.460 2.739 3.978 . 0 0 "[ . 1 . 2]" 1
20 1 12 TYR QE 1 37 ASP HB3 2.940 . 4.020 3.151 2.945 3.337 . 0 0 "[ . 1 . 2]" 1
21 1 23 ASN HB2 1 24 TRP HD1 3.056 . 4.223 3.446 2.776 4.360 0.137 5 0 "[ . 1 . 2]" 1
22 1 17 HIS HA 1 17 HIS HD2 3.248 . 4.566 2.824 2.277 3.189 . 0 0 "[ . 1 . 2]" 1
23 1 20 ILE MG 1 24 TRP HZ3 3.421 . 4.884 2.952 2.541 3.626 . 0 0 "[ . 1 . 2]" 1
24 1 21 SER HB3 1 24 TRP HD1 3.080 . 4.265 3.369 2.950 4.213 . 0 0 "[ . 1 . 2]" 1
25 1 24 TRP HZ3 1 31 ASP HB2 3.653 . 5.321 4.391 3.336 5.204 . 0 0 "[ . 1 . 2]" 1
26 1 3 ALA HA 1 3 ALA MB 2.365 . 3.064 2.130 2.126 2.134 . 0 0 "[ . 1 . 2]" 1
27 1 4 PRO HA 1 4 PRO HB3 2.219 . 2.834 2.292 2.262 2.316 . 0 0 "[ . 1 . 2]" 1
28 1 4 PRO HA 1 4 PRO HB2 2.456 . 3.210 2.867 2.680 2.983 . 0 0 "[ . 1 . 2]" 1
29 1 4 PRO HA 1 4 PRO HG2 3.221 . 4.517 3.935 3.861 4.060 . 0 0 "[ . 1 . 2]" 1
30 1 4 PRO HD3 1 4 PRO HG2 2.439 . 3.183 2.787 2.677 2.988 . 0 0 "[ . 1 . 2]" 1
31 1 4 PRO HD2 1 4 PRO HG2 2.555 . 3.371 2.303 2.270 2.321 . 0 0 "[ . 1 . 2]" 1
32 1 4 PRO HD2 1 4 PRO HG3 2.428 . 3.165 2.902 2.697 2.995 . 0 0 "[ . 1 . 2]" 1
33 1 4 PRO HD3 1 4 PRO HG3 2.420 . 3.152 2.301 2.273 2.314 . 0 0 "[ . 1 . 2]" 1
34 1 5 ALA HA 1 5 ALA MB 2.226 . 2.845 2.129 2.127 2.132 . 0 0 "[ . 1 . 2]" 1
35 1 8 LEU HA 1 8 LEU HG 2.718 . 3.641 2.806 2.661 2.887 . 0 0 "[ . 1 . 2]" 1
36 1 8 LEU HB3 1 8 LEU HG 2.134 . 2.703 2.466 2.433 2.508 . 0 0 "[ . 1 . 2]" 1
37 1 8 LEU HA 1 8 LEU HB3 2.440 . 3.184 2.964 2.942 2.979 . 0 0 "[ . 1 . 2]" 1
38 1 8 LEU HA 1 8 LEU MD1 2.006 . 2.509 1.982 1.933 2.049 . 0 0 "[ . 1 . 2]" 1
39 1 8 LEU HB3 1 8 LEU MD2 2.153 . 2.733 2.288 2.262 2.323 . 0 0 "[ . 1 . 2]" 1
40 1 8 LEU MD2 1 8 LEU HG 1.936 . 2.405 2.129 2.126 2.131 . 0 0 "[ . 1 . 2]" 1
41 1 8 LEU MD1 1 8 LEU HG 1.905 . 2.359 2.129 2.124 2.131 . 0 0 "[ . 1 . 2]" 1
42 1 10 THR HA 1 10 THR MG 2.035 . 2.553 2.259 2.229 2.294 . 0 0 "[ . 1 . 2]" 1
43 1 11 GLN HA 1 11 GLN HB2 2.406 . 3.129 2.994 2.985 3.004 . 0 0 "[ . 1 . 2]" 1
44 1 11 GLN HB2 1 11 GLN HG3 2.384 . 3.095 2.385 2.306 2.417 . 0 0 "[ . 1 . 2]" 1
45 1 11 GLN HA 1 11 GLN HG2 2.331 . 3.010 2.330 2.202 2.405 . 0 0 "[ . 1 . 2]" 1
46 1 12 TYR HA 1 12 TYR HB2 2.248 . 2.880 2.474 2.433 2.501 . 0 0 "[ . 1 . 2]" 1
47 1 12 TYR HA 1 12 TYR HB3 2.569 . 3.394 3.017 3.009 3.024 . 0 0 "[ . 1 . 2]" 1
48 1 13 THR HA 1 13 THR HB 2.802 . 3.783 3.020 3.015 3.027 . 0 0 "[ . 1 . 2]" 1
49 1 13 THR HA 1 13 THR MG 2.090 . 2.636 2.300 2.261 2.333 . 0 0 "[ . 1 . 2]" 1
50 1 14 CYS HA 1 14 CYS HB2 2.631 . 3.496 3.017 2.995 3.029 . 0 0 "[ . 1 . 2]" 1
51 1 14 CYS HA 1 14 CYS HB3 2.600 . 3.445 2.476 2.395 2.587 . 0 0 "[ . 1 . 2]" 1
52 1 15 ASP HA 1 15 ASP HB2 2.281 . 2.932 2.450 2.363 2.600 . 0 0 "[ . 1 . 2]" 1
53 1 15 ASP HA 1 15 ASP HB3 2.445 . 3.192 2.885 2.330 3.031 . 0 0 "[ . 1 . 2]" 1
54 1 16 ASN HA 1 16 ASN HB3 2.493 . 3.270 2.616 2.377 3.004 . 0 0 "[ . 1 . 2]" 1
55 1 16 ASN HA 1 16 ASN HB2 2.210 . 2.821 2.809 2.428 3.027 0.206 19 0 "[ . 1 . 2]" 1
56 1 17 HIS HA 1 17 HIS HB3 2.094 . 2.642 2.527 2.457 2.607 . 0 0 "[ . 1 . 2]" 1
57 1 18 GLN HB2 1 18 GLN HG2 2.390 . 3.104 2.548 2.405 3.009 . 0 0 "[ . 1 . 2]" 1
58 1 18 GLN HA 1 18 GLN HB2 2.775 . 3.737 2.466 2.375 2.550 . 0 0 "[ . 1 . 2]" 1
59 1 19 CYS HA 1 19 CYS HB3 2.304 . 2.967 2.467 2.429 2.505 . 0 0 "[ . 1 . 2]" 1
60 1 19 CYS HA 1 19 CYS HB2 2.633 . 3.500 3.024 3.013 3.030 . 0 0 "[ . 1 . 2]" 1
61 1 20 ILE HA 1 20 ILE HB 2.112 . 2.670 2.439 2.416 2.463 . 0 0 "[ . 1 . 2]" 1
62 1 20 ILE HA 1 20 ILE HG13 3.122 . 4.340 3.661 3.637 3.697 . 0 0 "[ . 1 . 2]" 1
63 1 20 ILE HA 1 20 ILE MG 2.120 . 2.682 2.375 2.324 2.404 . 0 0 "[ . 1 . 2]" 1
64 1 20 ILE HB 1 20 ILE HG12 2.738 . 3.675 3.020 3.012 3.026 . 0 0 "[ . 1 . 2]" 1
65 1 20 ILE MD 1 20 ILE HG12 2.146 . 2.722 2.115 2.109 2.118 . 0 0 "[ . 1 . 2]" 1
66 1 20 ILE HB 1 20 ILE MG 2.131 . 2.699 2.126 2.122 2.128 . 0 0 "[ . 1 . 2]" 1
67 1 20 ILE HB 1 20 ILE MD 2.252 . 2.886 2.381 2.338 2.433 . 0 0 "[ . 1 . 2]" 1
68 1 20 ILE HB 1 20 ILE HG13 2.876 . 3.910 2.504 2.463 2.534 . 0 0 "[ . 1 . 2]" 1
69 1 20 ILE HG13 1 20 ILE MG 2.483 . 3.254 3.203 3.197 3.211 . 0 0 "[ . 1 . 2]" 1
70 1 21 SER HA 1 21 SER HB2 2.331 . 3.010 2.411 2.370 2.466 . 0 0 "[ . 1 . 2]" 1
71 1 21 SER HA 1 21 SER HB3 2.665 . 3.552 3.028 3.018 3.037 . 0 0 "[ . 1 . 2]" 1
72 1 22 LYS HA 1 22 LYS HB3 2.633 . 3.500 2.554 2.430 2.619 . 0 0 "[ . 1 . 2]" 1
73 1 22 LYS HA 1 22 LYS HG3 2.329 . 3.007 2.982 2.828 3.327 0.320 10 0 "[ . 1 . 2]" 1
74 1 22 LYS QE 1 22 LYS HG3 2.315 . 2.985 2.456 2.403 2.523 . 0 0 "[ . 1 . 2]" 1
75 1 22 LYS HD2 1 22 LYS QE 2.217 . 2.831 2.270 2.166 2.374 . 0 0 "[ . 1 . 2]" 1
76 1 22 LYS HA 1 22 LYS HB2 2.278 . 2.927 3.009 2.998 3.022 0.095 10 0 "[ . 1 . 2]" 1
77 1 23 ASN HA 1 23 ASN HB3 2.478 . 3.246 2.637 2.455 3.026 . 0 0 "[ . 1 . 2]" 1
78 1 23 ASN HA 1 23 ASN HB2 2.428 . 3.165 2.893 2.457 3.031 . 0 0 "[ . 1 . 2]" 1
79 1 24 TRP HA 1 24 TRP HB3 2.545 . 3.354 2.490 2.457 2.544 . 0 0 "[ . 1 . 2]" 1
80 1 24 TRP HA 1 24 TRP HB2 2.458 . 3.214 3.027 3.016 3.034 . 0 0 "[ . 1 . 2]" 1
81 1 25 VAL HA 1 25 VAL HB 2.773 . 3.734 3.026 3.022 3.031 . 0 0 "[ . 1 . 2]" 1
82 1 25 VAL MG1 1 25 VAL MG2 1.958 . 2.437 2.087 2.082 2.093 . 0 0 "[ . 1 . 2]" 1
83 1 27 ASP HA 1 27 ASP HB2 2.143 . 2.717 2.357 2.339 2.381 . 0 0 "[ . 1 . 2]" 1
84 1 27 ASP HA 1 27 ASP HB3 2.199 . 2.804 2.577 2.554 2.605 . 0 0 "[ . 1 . 2]" 1
85 1 28 THR HA 1 28 THR HB 1.987 . 2.480 2.456 2.402 2.503 0.023 18 0 "[ . 1 . 2]" 1
86 1 28 THR HA 1 28 THR MG 1.891 . 2.338 2.328 2.278 2.376 0.038 11 0 "[ . 1 . 2]" 1
87 1 28 THR HB 1 28 THR MG 2.036 . 2.554 2.128 2.126 2.131 . 0 0 "[ . 1 . 2]" 1
88 1 29 ASP HA 1 29 ASP HB3 2.425 . 3.160 3.022 3.010 3.029 . 0 0 "[ . 1 . 2]" 1
89 1 29 ASP HA 1 29 ASP HB2 2.509 . 3.296 2.512 2.438 2.574 . 0 0 "[ . 1 . 2]" 1
90 1 6 SER HA 1 6 SER HB2 2.029 . 2.544 2.563 2.529 2.586 0.042 18 0 "[ . 1 . 2]" 1
91 1 7 CYS HA 1 7 CYS HB2 2.403 . 3.125 3.021 3.012 3.027 . 0 0 "[ . 1 . 2]" 1
92 1 7 CYS HA 1 7 CYS HB3 2.398 . 3.117 2.451 2.412 2.513 . 0 0 "[ . 1 . 2]" 1
93 1 11 GLN HA 1 11 GLN HG3 2.536 . 3.340 2.963 2.853 3.148 . 0 0 "[ . 1 . 2]" 1
94 1 38 GLU HA 1 38 GLU HB3 2.412 . 3.139 2.463 2.430 2.501 . 0 0 "[ . 1 . 2]" 1
95 1 38 GLU HA 1 38 GLU HB2 2.550 . 3.363 3.029 3.024 3.035 . 0 0 "[ . 1 . 2]" 1
96 1 39 LYS HA 1 39 LYS HB3 2.192 . 2.793 2.581 2.502 2.632 . 0 0 "[ . 1 . 2]" 1
97 1 39 LYS HA 1 39 LYS HB2 2.113 . 2.671 2.331 2.299 2.392 . 0 0 "[ . 1 . 2]" 1
98 1 39 LYS HB2 1 39 LYS HG2 2.532 . 3.334 3.006 2.994 3.013 . 0 0 "[ . 1 . 2]" 1
99 1 39 LYS HB2 1 39 LYS HG3 2.612 . 3.465 2.433 2.348 2.479 . 0 0 "[ . 1 . 2]" 1
100 1 39 LYS HB3 1 39 LYS HG3 2.631 . 3.496 3.010 2.999 3.013 . 0 0 "[ . 1 . 2]" 1
101 1 39 LYS HB3 1 39 LYS HG2 2.649 . 3.526 2.454 2.412 2.545 . 0 0 "[ . 1 . 2]" 1
102 1 39 LYS HA 1 39 LYS HG2 3.085 . 4.275 3.820 3.757 3.856 . 0 0 "[ . 1 . 2]" 1
103 1 39 LYS HE2 1 39 LYS HG2 2.766 . 3.722 3.418 2.539 3.719 . 0 0 "[ . 1 . 2]" 1
104 1 39 LYS HE2 1 39 LYS HG3 2.659 . 3.543 3.541 2.945 3.731 0.188 20 0 "[ . 1 . 2]" 1
105 1 39 LYS HD3 1 39 LYS HE2 2.367 . 3.067 2.412 2.361 2.471 . 0 0 "[ . 1 . 2]" 1
106 1 39 LYS HD3 1 39 LYS HE3 2.424 . 3.159 2.600 2.419 3.013 . 0 0 "[ . 1 . 2]" 1
107 1 39 LYS HE3 1 39 LYS HG2 2.738 . 3.675 2.651 2.456 3.255 . 0 0 "[ . 1 . 2]" 1
108 1 39 LYS HE3 1 39 LYS HG3 2.714 . 3.634 2.863 2.435 3.126 . 0 0 "[ . 1 . 2]" 1
109 1 39 LYS HB3 1 39 LYS HE2 3.488 . 5.009 4.661 4.301 4.832 . 0 0 "[ . 1 . 2]" 1
110 1 40 ASN HA 1 40 ASN HB3 2.285 . 2.937 2.826 2.389 3.035 0.098 10 0 "[ . 1 . 2]" 1
111 1 40 ASN HA 1 40 ASN HB2 2.403 . 3.125 2.500 2.365 2.592 . 0 0 "[ . 1 . 2]" 1
112 1 43 SER HA 1 43 SER HB3 2.091 . 2.638 2.387 2.326 2.479 . 0 0 "[ . 1 . 2]" 1
113 1 43 SER HA 1 43 SER HB2 2.060 . 2.591 2.582 2.422 2.976 0.385 8 0 "[ . 1 . 2]" 1
114 1 25 VAL HB 1 25 VAL MG2 2.114 . 2.672 2.126 2.124 2.128 . 0 0 "[ . 1 . 2]" 1
115 1 25 VAL HA 1 25 VAL MG2 2.213 . 2.825 2.390 2.369 2.413 . 0 0 "[ . 1 . 2]" 1
116 1 25 VAL HB 1 25 VAL MG1 2.032 . 2.548 2.129 2.127 2.134 . 0 0 "[ . 1 . 2]" 1
117 1 25 VAL HA 1 25 VAL MG1 2.317 . 2.988 2.419 2.398 2.448 . 0 0 "[ . 1 . 2]" 1
118 1 3 ALA HA 1 4 PRO HD3 2.099 . 2.650 2.036 1.870 2.352 . 0 0 "[ . 1 . 2]" 1
119 1 3 ALA HA 1 4 PRO HD2 2.164 . 2.749 2.428 2.110 2.754 0.005 17 0 "[ . 1 . 2]" 1
120 1 3 ALA MB 1 4 PRO HD2 2.558 . 3.376 2.927 2.470 3.362 . 0 0 "[ . 1 . 2]" 1
121 1 3 ALA MB 1 4 PRO HD3 2.762 . 3.715 3.538 3.156 3.785 0.070 1 0 "[ . 1 . 2]" 1
122 1 6 SER HA 1 6 SER HB3 1.992 . 2.488 2.364 2.337 2.396 . 0 0 "[ . 1 . 2]" 1
123 1 7 CYS HB2 1 11 GLN HB3 2.669 . 3.559 3.187 2.636 3.558 . 0 0 "[ . 1 . 2]" 1
124 1 7 CYS HB3 1 11 GLN HB3 2.928 . 3.999 2.443 2.274 2.580 . 0 0 "[ . 1 . 2]" 1
125 1 8 LEU HB3 1 11 GLN HG2 2.640 . 3.511 3.578 3.519 3.614 0.103 16 0 "[ . 1 . 2]" 1
126 1 10 THR HA 1 22 LYS HD2 2.485 . 3.257 2.532 2.128 3.025 . 0 0 "[ . 1 . 2]" 1
127 1 10 THR HA 1 22 LYS QE 2.739 . 3.677 3.308 2.584 3.604 . 0 0 "[ . 1 . 2]" 1
128 1 10 THR HB 1 10 THR MG 2.017 . 2.525 2.134 2.130 2.136 . 0 0 "[ . 1 . 2]" 1
129 1 11 GLN HG3 1 21 SER HA 3.010 . 4.142 3.971 3.558 4.196 0.054 11 0 "[ . 1 . 2]" 1
130 1 41 CYS HA 1 41 CYS HB2 2.288 . 2.942 2.490 2.406 2.579 . 0 0 "[ . 1 . 2]" 1
131 1 8 LEU HB2 1 11 GLN HG2 2.789 . 3.762 3.811 3.668 3.894 0.132 13 0 "[ . 1 . 2]" 1
132 1 8 LEU HB3 1 11 GLN HG3 2.828 . 3.828 1.996 1.939 2.097 . 0 0 "[ . 1 . 2]" 1
133 1 11 GLN HA 1 22 LYS HG3 2.520 . 3.314 2.886 2.634 3.088 . 0 0 "[ . 1 . 2]" 1
134 1 12 TYR HB3 1 20 ILE HG12 2.787 . 3.758 2.642 2.476 2.868 . 0 0 "[ . 1 . 2]" 1
135 1 12 TYR HB3 1 20 ILE HG13 2.861 . 3.884 2.234 2.074 2.448 . 0 0 "[ . 1 . 2]" 1
136 1 12 TYR HB3 1 20 ILE MD 3.033 . 4.183 2.988 2.729 3.135 . 0 0 "[ . 1 . 2]" 1
137 1 12 TYR HA 1 22 LYS HG3 2.942 . 4.024 3.724 3.289 4.539 0.515 10 1 "[ . + . 2]" 1
138 1 12 TYR HB3 1 22 LYS HA 2.697 . 3.606 3.556 3.343 3.645 0.039 17 0 "[ . 1 . 2]" 1
139 1 13 THR HB 1 13 THR MG 1.871 . 2.309 2.138 2.133 2.142 . 0 0 "[ . 1 . 2]" 1
140 1 13 THR HA 1 19 CYS HA 2.566 . 3.389 3.011 2.665 3.211 . 0 0 "[ . 1 . 2]" 1
141 1 14 CYS HB2 1 18 GLN HB2 2.835 . 3.840 3.361 2.838 4.205 0.365 7 0 "[ . 1 . 2]" 1
142 1 18 GLN HB3 1 18 GLN HG2 2.376 . 3.081 2.413 2.367 2.471 . 0 0 "[ . 1 . 2]" 1
143 1 18 GLN HA 1 18 GLN HB3 2.654 . 3.534 3.026 3.015 3.031 . 0 0 "[ . 1 . 2]" 1
144 1 11 GLN HB3 1 19 CYS HB3 2.850 . 3.865 2.870 2.092 3.301 . 0 0 "[ . 1 . 2]" 1
145 1 12 TYR QD 1 20 ILE MD 2.581 . 3.414 2.542 2.180 2.748 . 0 0 "[ . 1 . 2]" 1
146 1 20 ILE MD 1 24 TRP HE3 2.729 . 3.660 3.090 2.760 3.520 . 0 0 "[ . 1 . 2]" 1
147 1 20 ILE HB 1 24 TRP HE3 2.611 . 3.463 2.006 1.854 2.375 . 0 0 "[ . 1 . 2]" 1
148 1 20 ILE MG 1 24 TRP HE3 2.754 . 3.702 2.726 2.406 3.180 . 0 0 "[ . 1 . 2]" 1
149 1 20 ILE MD 1 24 TRP HB2 2.456 . 3.210 2.273 2.116 2.751 . 0 0 "[ . 1 . 2]" 1
150 1 20 ILE MD 1 37 ASP HB2 2.246 . 2.877 2.452 2.285 2.577 . 0 0 "[ . 1 . 2]" 1
151 1 12 TYR HB2 1 20 ILE HG13 2.726 . 3.655 3.549 3.321 3.694 0.039 16 0 "[ . 1 . 2]" 1
152 1 20 ILE HG12 1 20 ILE MG 2.462 . 3.220 2.358 2.320 2.412 . 0 0 "[ . 1 . 2]" 1
153 1 20 ILE MD 1 25 VAL MG2 2.490 . 3.265 2.433 2.176 2.828 . 0 0 "[ . 1 . 2]" 1
154 1 20 ILE HG12 1 24 TRP HB2 3.515 . 5.059 4.758 4.587 5.074 0.015 12 0 "[ . 1 . 2]" 1
155 1 11 GLN HA 1 21 SER HA 2.543 . 3.351 2.446 2.211 2.676 . 0 0 "[ . 1 . 2]" 1
156 1 12 TYR HB2 1 22 LYS HA 2.382 . 3.091 2.516 2.131 2.902 . 0 0 "[ . 1 . 2]" 1
157 1 12 TYR HB2 1 22 LYS HG3 2.893 . 3.939 3.252 2.920 4.033 0.094 10 0 "[ . 1 . 2]" 1
158 1 24 TRP HA 1 27 ASP HB3 2.881 . 3.919 2.763 2.369 2.960 . 0 0 "[ . 1 . 2]" 1
159 1 20 ILE HB 1 24 TRP HB2 3.266 . 4.600 2.947 2.600 3.327 . 0 0 "[ . 1 . 2]" 1
160 1 20 ILE HB 1 24 TRP HB3 3.150 . 4.390 3.883 3.485 4.382 . 0 0 "[ . 1 . 2]" 1
161 1 20 ILE MD 1 24 TRP HB3 2.553 . 3.368 2.926 2.690 3.162 . 0 0 "[ . 1 . 2]" 1
162 1 24 TRP HB2 1 24 TRP HE3 2.874 . 3.907 2.894 2.632 3.061 . 0 0 "[ . 1 . 2]" 1
163 1 24 TRP HB3 1 24 TRP HE3 2.924 . 3.992 2.966 2.780 3.266 . 0 0 "[ . 1 . 2]" 1
164 1 25 VAL MG1 1 37 ASP HB2 2.700 . 3.611 2.443 1.982 2.827 . 0 0 "[ . 1 . 2]" 1
165 1 25 VAL MG1 1 26 CYS HB3 2.526 . 3.323 3.075 2.674 3.448 0.125 14 0 "[ . 1 . 2]" 1
166 1 25 VAL MG2 1 37 ASP HB3 3.002 . 4.129 3.265 3.064 3.514 . 0 0 "[ . 1 . 2]" 1
167 1 12 TYR HB2 1 25 VAL MG2 2.246 . 2.877 2.338 2.081 2.620 . 0 0 "[ . 1 . 2]" 1
168 1 25 VAL MG1 1 26 CYS HB2 2.876 . 3.910 2.711 2.235 2.890 . 0 0 "[ . 1 . 2]" 1
169 1 25 VAL HA 1 37 ASP HB3 2.744 . 3.685 3.677 3.462 3.765 0.080 1 0 "[ . 1 . 2]" 1
170 1 25 VAL HA 1 37 ASP HB2 2.390 . 3.104 2.047 1.921 2.178 . 0 0 "[ . 1 . 2]" 1
171 1 26 CYS HA 1 26 CYS HB2 2.367 . 3.067 2.487 2.368 2.684 . 0 0 "[ . 1 . 2]" 1
172 1 26 CYS HA 1 26 CYS HB3 2.569 . 3.394 3.017 2.946 3.029 . 0 0 "[ . 1 . 2]" 1
173 1 27 ASP HA 1 28 THR MG 2.838 . 3.844 3.678 3.271 3.854 0.010 6 0 "[ . 1 . 2]" 1
174 1 37 ASP HA 1 37 ASP HB3 2.276 . 2.923 2.521 2.467 2.574 . 0 0 "[ . 1 . 2]" 1
175 1 37 ASP HA 1 37 ASP HB2 2.267 . 2.909 2.395 2.352 2.436 . 0 0 "[ . 1 . 2]" 1
176 1 20 ILE MD 1 37 ASP HA 2.922 . 3.990 4.026 3.889 4.138 0.148 17 0 "[ . 1 . 2]" 1
177 1 25 VAL MG1 1 37 ASP HA 2.709 . 3.626 2.736 2.470 2.955 . 0 0 "[ . 1 . 2]" 1
178 1 25 VAL MG2 1 37 ASP HA 2.851 . 3.867 3.563 3.227 3.895 0.028 15 0 "[ . 1 . 2]" 1
179 1 38 GLU HB3 1 38 GLU HG3 2.739 . 3.677 2.470 2.438 2.502 . 0 0 "[ . 1 . 2]" 1
180 1 38 GLU HB2 1 38 GLU HG2 2.847 . 3.860 2.476 2.442 2.508 . 0 0 "[ . 1 . 2]" 1
181 1 36 SER HA 1 39 LYS HB3 3.116 . 4.330 2.832 2.669 2.987 . 0 0 "[ . 1 . 2]" 1
182 1 36 SER HA 1 39 LYS HB2 2.975 . 4.081 4.131 4.079 4.168 0.087 7 0 "[ . 1 . 2]" 1
183 1 36 SER HA 1 39 LYS HD3 2.765 . 3.720 2.148 1.871 2.418 . 0 0 "[ . 1 . 2]" 1
184 1 36 SER HA 1 39 LYS HG2 3.316 . 4.690 2.065 1.878 2.908 0.064 12 0 "[ . 1 . 2]" 1
185 1 41 CYS HA 1 41 CYS HB3 2.461 . 3.218 2.964 2.417 3.032 . 0 0 "[ . 1 . 2]" 1
186 1 25 VAL MG1 1 26 CYS HA 3.230 . 4.534 4.026 3.926 4.202 . 0 0 "[ . 1 . 2]" 1
187 1 8 LEU HB2 1 8 LEU MD2 2.101 . 2.653 2.353 2.303 2.410 . 0 0 "[ . 1 . 2]" 1
188 1 8 LEU HA 1 8 LEU HB2 2.411 . 3.137 2.679 2.632 2.718 . 0 0 "[ . 1 . 2]" 1
189 1 34 ASP HA 1 34 ASP HB3 2.235 . 2.859 2.779 2.360 3.022 0.163 19 0 "[ . 1 . 2]" 1
190 1 46 THR HB 1 46 THR MG 2.105 . 2.659 2.135 2.125 2.141 . 0 0 "[ . 1 . 2]" 1
191 1 46 THR HA 1 46 THR MG 2.263 . 2.903 2.328 2.194 3.181 0.278 6 0 "[ . 1 . 2]" 1
192 1 44 THR HA 1 44 THR MG 2.013 . 2.519 2.271 2.187 2.333 . 0 0 "[ . 1 . 2]" 1
193 1 44 THR HB 1 44 THR MG 2.040 . 2.560 2.134 2.132 2.137 . 0 0 "[ . 1 . 2]" 1
194 1 4 PRO HB3 1 4 PRO HD3 3.157 . 4.403 3.701 2.970 4.052 . 0 0 "[ . 1 . 2]" 1
195 1 7 CYS HA 1 8 LEU HB2 3.204 . 4.487 4.523 4.356 4.631 0.144 6 0 "[ . 1 . 2]" 1
196 1 7 CYS HA 1 11 GLN HB3 3.371 . 4.791 4.797 4.456 4.956 0.165 7 0 "[ . 1 . 2]" 1
197 1 14 CYS HB2 1 18 GLN HB3 3.306 . 4.672 2.116 1.847 2.654 0.093 17 0 "[ . 1 . 2]" 1
198 1 20 ILE HA 1 24 TRP HE3 3.103 . 4.307 3.764 3.458 4.245 . 0 0 "[ . 1 . 2]" 1
199 1 19 CYS HA 1 20 ILE MG 3.228 . 4.530 3.935 3.620 4.078 . 0 0 "[ . 1 . 2]" 1
200 1 20 ILE HA 1 20 ILE HG12 2.961 . 4.057 3.773 3.719 3.807 . 0 0 "[ . 1 . 2]" 1
201 1 22 LYS HG3 1 25 VAL MG2 3.230 . 4.534 4.223 3.895 4.794 0.260 10 0 "[ . 1 . 2]" 1
202 1 39 LYS HG3 1 40 ASN HB2 3.203 . 4.485 3.789 2.690 4.720 0.235 20 0 "[ . 1 . 2]" 1
203 1 2 HIS HA 1 2 HIS HD2 2.571 . 3.397 2.976 2.371 3.471 0.074 13 0 "[ . 1 . 2]" 1
204 1 4 PRO HB2 1 4 PRO HD2 3.390 . 4.826 3.343 2.943 4.044 . 0 0 "[ . 1 . 2]" 1
205 1 7 CYS HB2 1 11 GLN HB2 2.496 . 3.275 3.198 2.810 3.359 0.084 10 0 "[ . 1 . 2]" 1
206 1 7 CYS HB3 1 11 GLN HB2 2.850 . 3.866 2.538 2.390 2.746 . 0 0 "[ . 1 . 2]" 1
207 1 10 THR HB 1 22 LYS HD2 3.288 . 4.639 4.343 3.634 4.678 0.039 13 0 "[ . 1 . 2]" 1
208 1 13 THR MG 1 17 HIS HB3 3.426 . 4.893 3.783 3.006 4.177 . 0 0 "[ . 1 . 2]" 1
209 1 17 HIS HB2 1 17 HIS HD2 3.396 . 4.838 3.931 3.690 3.972 . 0 0 "[ . 1 . 2]" 1
210 1 17 HIS HB3 1 17 HIS HD2 3.649 . 5.314 3.048 2.836 3.717 . 0 0 "[ . 1 . 2]" 1
211 1 18 GLN HG2 1 20 ILE MG 3.439 . 4.918 3.058 2.328 3.532 . 0 0 "[ . 1 . 2]" 1
212 1 18 GLN HG3 1 20 ILE MG 3.358 . 4.767 2.645 2.090 4.191 . 0 0 "[ . 1 . 2]" 1
213 1 18 GLN HB2 1 20 ILE MG 3.465 . 4.965 4.661 4.300 4.880 . 0 0 "[ . 1 . 2]" 1
214 1 18 GLN HB3 1 20 ILE MG 3.410 . 4.864 3.575 3.121 3.977 . 0 0 "[ . 1 . 2]" 1
215 1 13 THR MG 1 19 CYS HA 3.097 . 4.296 4.220 4.079 4.337 0.041 18 0 "[ . 1 . 2]" 1
216 1 20 ILE MD 1 32 CYS HA 3.135 . 4.364 3.947 2.783 4.421 0.057 6 0 "[ . 1 . 2]" 1
217 1 20 ILE MG 1 32 CYS HA 2.693 . 3.600 3.071 2.119 3.644 0.044 6 0 "[ . 1 . 2]" 1
218 1 20 ILE MG 1 24 TRP HB2 3.174 . 4.434 4.188 3.945 4.478 0.044 12 0 "[ . 1 . 2]" 1
219 1 20 ILE HG13 1 24 TRP HB2 3.460 . 4.956 3.478 3.265 3.808 . 0 0 "[ . 1 . 2]" 1
220 1 12 TYR QE 1 20 ILE MD 2.973 . 4.078 3.997 3.596 4.173 0.095 13 0 "[ . 1 . 2]" 1
221 1 21 SER HB3 1 24 TRP HE3 3.573 . 5.169 4.161 3.192 4.760 . 0 0 "[ . 1 . 2]" 1
222 1 22 LYS HA 1 22 LYS HD2 3.378 . 4.805 4.641 4.605 4.738 . 0 0 "[ . 1 . 2]" 1
223 1 22 LYS HB3 1 22 LYS QE 3.472 . 4.979 4.028 3.872 4.198 . 0 0 "[ . 1 . 2]" 1
224 1 22 LYS HB3 1 25 VAL MG2 3.425 . 4.891 3.599 3.361 3.709 . 0 0 "[ . 1 . 2]" 1
225 1 22 LYS HA 1 25 VAL MG1 3.374 . 4.797 4.362 4.214 4.770 . 0 0 "[ . 1 . 2]" 1
226 1 12 TYR QD 1 22 LYS HA 3.421 . 4.884 4.327 3.821 4.763 . 0 0 "[ . 1 . 2]" 1
227 1 12 TYR QD 1 22 LYS QE 3.585 . 5.192 3.853 3.214 4.788 . 0 0 "[ . 1 . 2]" 1
228 1 20 ILE MD 1 24 TRP HA 3.327 . 4.711 4.571 4.325 4.764 0.053 19 0 "[ . 1 . 2]" 1
229 1 24 TRP HB3 1 25 VAL MG2 3.688 . 5.388 4.698 4.560 4.839 . 0 0 "[ . 1 . 2]" 1
230 1 22 LYS HA 1 25 VAL MG2 2.235 . 2.859 1.968 1.912 2.188 . 0 0 "[ . 1 . 2]" 1
231 1 12 TYR HA 1 25 VAL MG2 3.192 . 4.465 4.288 4.046 4.451 . 0 0 "[ . 1 . 2]" 1
232 1 12 TYR QD 1 25 VAL MG1 3.054 . 4.220 3.864 3.594 4.152 . 0 0 "[ . 1 . 2]" 1
233 1 20 ILE MD 1 25 VAL HA 2.986 . 4.101 3.191 2.901 3.459 . 0 0 "[ . 1 . 2]" 1
234 1 20 ILE HG12 1 25 VAL MG2 3.109 . 4.317 3.973 3.750 4.346 0.029 5 0 "[ . 1 . 2]" 1
235 1 22 LYS HB2 1 25 VAL MG2 3.395 . 4.836 4.436 4.342 4.599 . 0 0 "[ . 1 . 2]" 1
236 1 12 TYR HB3 1 25 VAL MG2 2.433 . 3.173 2.770 2.497 3.029 . 0 0 "[ . 1 . 2]" 1
237 1 26 CYS HA 1 41 CYS HB3 3.408 . 4.860 4.106 3.162 4.886 0.026 9 0 "[ . 1 . 2]" 1
238 1 24 TRP HA 1 27 ASP HB2 3.489 . 5.011 3.850 3.432 3.981 . 0 0 "[ . 1 . 2]" 1
239 1 27 ASP HA 1 28 THR HA 3.613 . 5.245 4.955 4.849 5.037 . 0 0 "[ . 1 . 2]" 1
240 1 36 SER HA 1 36 SER QB 2.157 . 2.676 2.183 2.164 2.198 . 0 0 "[ . 1 . 2]" 1
241 1 15 ASP HB3 1 36 SER QB 2.742 . 3.668 2.470 1.895 2.862 . 0 0 "[ . 1 . 2]" 1
242 1 15 ASP HB2 1 36 SER QB 2.893 . 3.939 2.809 2.076 3.826 . 0 0 "[ . 1 . 2]" 1
243 1 36 SER QB 1 39 LYS HD3 2.919 . 3.675 3.022 2.791 3.233 . 0 0 "[ . 1 . 2]" 1
244 1 25 VAL MG2 1 37 ASP HB2 2.779 . 3.744 2.261 2.020 2.619 . 0 0 "[ . 1 . 2]" 1
245 1 12 TYR QE 1 37 ASP HB2 3.171 . 4.428 3.895 3.677 4.152 . 0 0 "[ . 1 . 2]" 1
246 1 12 TYR QD 1 37 ASP HB2 2.998 . 4.122 3.646 3.309 4.031 . 0 0 "[ . 1 . 2]" 1
247 1 12 TYR QD 1 37 ASP HB3 3.613 . 5.245 3.013 2.693 3.385 . 0 0 "[ . 1 . 2]" 1
248 1 38 GLU HB3 1 38 GLU HG2 2.678 . 3.575 3.008 3.002 3.012 . 0 0 "[ . 1 . 2]" 1
249 1 38 GLU HA 1 38 GLU HG2 2.376 . 3.082 3.079 3.001 3.115 0.033 15 0 "[ . 1 . 2]" 1
250 1 38 GLU HB2 1 38 GLU HG3 2.693 . 3.599 2.380 2.345 2.420 . 0 0 "[ . 1 . 2]" 1
251 1 25 VAL MG1 1 38 GLU HA 3.211 . 4.500 4.129 3.981 4.393 . 0 0 "[ . 1 . 2]" 1
252 1 25 VAL MG2 1 38 GLU HA 4.285 . 6.581 5.921 5.704 6.222 . 0 0 "[ . 1 . 2]" 1
253 1 39 LYS HB2 1 39 LYS HE2 3.352 . 4.756 4.733 4.642 4.819 0.063 12 0 "[ . 1 . 2]" 1
254 1 39 LYS HA 1 39 LYS HG3 2.921 . 3.987 3.660 3.588 3.754 . 0 0 "[ . 1 . 2]" 1
255 1 39 LYS HG3 1 40 ASN HB3 3.594 . 5.208 4.093 2.626 5.049 . 0 0 "[ . 1 . 2]" 1
256 1 42 ASN HA 1 42 ASN HB2 2.053 . 2.580 2.463 2.359 2.569 . 0 0 "[ . 1 . 2]" 1
257 1 42 ASN HA 1 42 ASN HB3 2.031 . 2.547 2.471 2.351 2.968 0.421 6 0 "[ . 1 . 2]" 1
258 1 45 GLU HA 1 45 GLU HB3 2.313 . 2.982 2.514 2.293 3.019 0.037 14 0 "[ . 1 . 2]" 1
259 1 45 GLU HA 1 45 GLU HB2 2.342 . 3.028 2.512 2.367 3.010 . 0 0 "[ . 1 . 2]" 1
260 1 20 ILE MD 1 22 LYS HA 3.365 . 4.780 4.389 4.190 4.540 . 0 0 "[ . 1 . 2]" 1
261 1 25 VAL MG1 1 37 ASP HB3 3.568 . 5.159 3.821 3.475 4.043 . 0 0 "[ . 1 . 2]" 1
262 1 4 PRO HA 1 5 ALA MB 3.319 . 4.696 3.992 3.948 4.060 . 0 0 "[ . 1 . 2]" 1
263 1 7 CYS HB3 1 13 THR MG 3.516 . 5.061 4.883 4.676 5.068 0.007 16 0 "[ . 1 . 2]" 1
264 1 7 CYS HB2 1 13 THR MG 3.471 . 4.977 4.133 3.875 4.492 . 0 0 "[ . 1 . 2]" 1
265 1 10 THR HA 1 10 THR HB 2.088 . 2.633 2.557 2.521 2.590 . 0 0 "[ . 1 . 2]" 1
266 1 13 THR MG 1 17 HIS HD2 2.894 . 3.941 2.848 2.155 3.793 . 0 0 "[ . 1 . 2]" 1
267 1 14 CYS HB2 1 18 GLN HG3 3.334 . 4.724 4.419 3.975 4.843 0.119 19 0 "[ . 1 . 2]" 1
268 1 13 THR HA 1 20 ILE HG12 3.538 . 5.102 4.875 4.570 5.129 0.027 16 0 "[ . 1 . 2]" 1
269 1 26 CYS HB2 1 38 GLU HA 3.274 . 4.614 3.337 3.174 3.756 . 0 0 "[ . 1 . 2]" 1
270 1 26 CYS HB3 1 38 GLU HA 3.217 . 4.510 4.693 4.530 4.840 0.330 14 0 "[ . 1 . 2]" 1
271 1 26 CYS HA 1 41 CYS HB2 3.115 . 4.328 3.746 2.382 4.478 0.150 2 0 "[ . 1 . 2]" 1
272 1 43 SER HA 1 44 THR MG 3.131 . 4.357 4.043 3.680 4.546 0.189 8 0 "[ . 1 . 2]" 1
273 1 11 GLN HB3 1 19 CYS HA 3.368 . 4.786 3.588 3.337 3.998 . 0 0 "[ . 1 . 2]" 1
274 1 7 CYS HB2 1 19 CYS HA 3.464 . 4.963 4.092 3.629 4.826 . 0 0 "[ . 1 . 2]" 1
275 1 26 CYS HA 1 38 GLU HB3 3.640 . 5.296 3.788 3.658 3.973 . 0 0 "[ . 1 . 2]" 1
276 1 26 CYS HA 1 38 GLU HG2 3.552 . 5.129 4.149 4.005 4.324 . 0 0 "[ . 1 . 2]" 1
277 1 20 ILE MG 1 31 ASP HB2 2.300 . 2.961 2.490 1.959 2.988 0.027 7 0 "[ . 1 . 2]" 1
278 1 24 TRP HE3 1 31 ASP HB2 2.522 . 3.317 2.801 2.034 3.360 0.043 13 0 "[ . 1 . 2]" 1
279 1 24 TRP HB2 1 31 ASP HB2 2.988 . 4.104 4.091 3.754 4.220 0.116 6 0 "[ . 1 . 2]" 1
280 1 20 ILE HB 1 31 ASP HB2 3.020 . 4.160 3.508 2.803 4.232 0.072 10 0 "[ . 1 . 2]" 1
281 1 31 ASP HA 1 31 ASP HB2 2.280 . 2.930 2.864 2.614 3.029 0.099 10 0 "[ . 1 . 2]" 1
282 1 20 ILE MD 1 31 ASP HB2 2.263 . 2.903 2.606 2.144 2.986 0.083 2 0 "[ . 1 . 2]" 1
283 1 20 ILE HG12 1 31 ASP HB2 3.400 . 4.845 4.826 4.566 4.970 0.125 5 0 "[ . 1 . 2]" 1
284 1 20 ILE MG 1 32 CYS HB3 3.895 . 5.791 4.359 3.738 4.882 . 0 0 "[ . 1 . 2]" 1
285 1 32 CYS HA 1 32 CYS HB3 2.810 . 3.797 2.628 2.390 3.030 . 0 0 "[ . 1 . 2]" 1
286 1 36 SER QB 1 39 LYS HE2 3.178 . 4.440 2.898 2.007 3.403 . 0 0 "[ . 1 . 2]" 1
287 1 36 SER QB 1 39 LYS HE3 2.831 . 3.833 2.530 1.979 3.817 . 0 0 "[ . 1 . 2]" 1
288 1 7 CYS HB2 1 8 LEU HB3 3.820 . 5.644 5.043 4.678 5.310 . 0 0 "[ . 1 . 2]" 1
289 1 20 ILE MD 1 37 ASP HB3 2.280 . 2.930 2.152 2.020 2.304 . 0 0 "[ . 1 . 2]" 1
290 1 12 TYR QE 1 36 SER QB 3.861 . 5.413 3.863 3.344 4.152 . 0 0 "[ . 1 . 2]" 1
291 1 20 ILE MG 1 31 ASP HA 3.277 . 4.619 4.154 3.883 4.504 . 0 0 "[ . 1 . 2]" 1
292 1 11 GLN HA 1 22 LYS HD2 3.629 . 5.275 4.810 4.414 5.129 . 0 0 "[ . 1 . 2]" 1
293 1 36 SER HA 1 39 LYS HE2 2.874 . 3.906 3.529 2.457 4.100 0.194 13 0 "[ . 1 . 2]" 1
294 1 36 SER HA 1 39 LYS HE3 3.039 . 4.193 3.134 2.636 3.963 . 0 0 "[ . 1 . 2]" 1
295 1 18 GLN HG2 1 32 CYS HA 3.973 . 5.946 3.129 2.272 4.569 . 0 0 "[ . 1 . 2]" 1
296 1 18 GLN HG3 1 32 CYS HA 3.526 . 5.080 4.102 2.915 5.078 . 0 0 "[ . 1 . 2]" 1
297 1 36 SER HA 1 39 LYS HG3 3.037 . 4.190 3.659 3.436 4.306 0.116 10 0 "[ . 1 . 2]" 1
298 1 7 CYS HB2 1 13 THR HA 3.327 . 4.711 4.028 3.569 4.455 . 0 0 "[ . 1 . 2]" 1
299 1 11 GLN HG2 1 21 SER HA 2.333 . 3.013 2.715 2.213 3.069 0.056 7 0 "[ . 1 . 2]" 1
300 1 21 SER HA 1 22 LYS HG3 3.292 . 4.647 4.190 3.852 4.427 . 0 0 "[ . 1 . 2]" 1
301 1 34 ASP HA 1 34 ASP HB2 2.275 . 2.922 2.629 2.357 3.008 0.086 2 0 "[ . 1 . 2]" 1
302 1 4 PRO HB2 1 4 PRO HD3 3.548 . 5.122 3.917 3.859 4.018 . 0 0 "[ . 1 . 2]" 1
303 1 8 LEU HB2 1 11 GLN HG3 3.358 . 4.767 2.371 2.154 2.485 . 0 0 "[ . 1 . 2]" 1
304 1 8 LEU MD2 1 11 GLN HG3 2.818 . 3.811 2.345 2.285 2.455 . 0 0 "[ . 1 . 2]" 1
305 1 8 LEU MD2 1 11 GLN HG2 2.674 . 3.568 3.671 3.618 3.704 0.136 11 0 "[ . 1 . 2]" 1
306 1 20 ILE MD 1 20 ILE HG13 2.038 . 2.557 2.117 2.113 2.121 . 0 0 "[ . 1 . 2]" 1
307 1 7 CYS HB3 1 13 THR HA 3.512 . 5.054 4.700 4.392 5.205 0.151 7 0 "[ . 1 . 2]" 1
308 1 13 THR HA 1 17 HIS HA 3.574 . 5.171 4.278 3.681 4.761 . 0 0 "[ . 1 . 2]" 1
309 1 13 THR MG 1 17 HIS HA 1.908 . 2.363 2.346 1.980 2.511 0.148 14 0 "[ . 1 . 2]" 1
310 1 18 GLN HA 1 18 GLN HG3 2.781 . 3.748 3.017 2.471 3.256 . 0 0 "[ . 1 . 2]" 1
311 1 18 GLN HA 1 18 GLN HG2 2.936 . 4.014 3.661 2.899 3.822 . 0 0 "[ . 1 . 2]" 1
312 1 19 CYS HA 1 20 ILE HG12 3.760 . 5.527 4.082 3.715 4.236 . 0 0 "[ . 1 . 2]" 1
313 1 26 CYS HA 1 28 THR HA 3.492 . 5.016 4.653 4.432 4.868 . 0 0 "[ . 1 . 2]" 1
314 1 35 GLY HA2 1 38 GLU HG2 3.672 . 5.358 3.539 2.927 4.043 . 0 0 "[ . 1 . 2]" 1
315 1 35 GLY HA2 1 38 GLU HB2 3.875 . 5.752 4.024 3.546 4.756 . 0 0 "[ . 1 . 2]" 1
316 1 20 ILE HA 1 20 ILE MD 2.973 . 4.078 4.168 4.157 4.186 0.108 7 0 "[ . 1 . 2]" 1
317 1 44 THR HA 1 46 THR H 2.539 . 3.345 3.254 2.853 3.469 0.124 2 0 "[ . 1 . 2]" 1
318 1 44 THR HA 1 45 GLU H 2.249 . 2.881 2.483 2.129 2.893 0.012 3 0 "[ . 1 . 2]" 1
319 1 45 GLU H 1 45 GLU HB2 2.482 . 3.252 3.361 2.256 3.641 0.389 16 0 "[ . 1 . 2]" 1
320 1 45 GLU H 1 45 GLU HG2 2.923 . 3.991 2.881 1.836 4.528 0.537 3 2 "[ + . 1 -. 2]" 1
321 1 43 SER HA 1 44 THR H 2.804 . 3.787 2.640 2.117 3.539 . 0 0 "[ . 1 . 2]" 1
322 1 42 ASN H 1 42 ASN HB3 2.599 . 3.443 2.960 2.480 3.440 . 0 0 "[ . 1 . 2]" 1
323 1 42 ASN H 1 42 ASN HA 2.877 . 3.912 2.775 2.246 2.944 . 0 0 "[ . 1 . 2]" 1
324 1 41 CYS H 1 41 CYS HB3 2.422 . 3.155 2.824 2.476 3.249 0.094 2 0 "[ . 1 . 2]" 1
325 1 41 CYS H 1 41 CYS HB2 2.762 . 3.716 3.105 2.517 3.836 0.120 2 0 "[ . 1 . 2]" 1
326 1 40 ASN H 1 41 CYS H 2.795 . 3.772 3.102 2.353 3.804 0.032 1 0 "[ . 1 . 2]" 1
327 1 40 ASN H 1 40 ASN HB2 2.635 . 3.503 2.984 2.471 3.782 0.279 14 0 "[ . 1 . 2]" 1
328 1 40 ASN H 1 40 ASN HB3 2.883 . 3.922 2.695 2.458 3.229 . 0 0 "[ . 1 . 2]" 1
329 1 38 GLU H 1 39 LYS H 2.312 . 2.980 2.281 2.110 2.517 . 0 0 "[ . 1 . 2]" 1
330 1 39 LYS H 1 40 ASN H 2.631 . 3.496 2.508 2.193 2.729 . 0 0 "[ . 1 . 2]" 1
331 1 39 LYS H 1 39 LYS HA 2.347 . 3.035 2.849 2.792 2.915 . 0 0 "[ . 1 . 2]" 1
332 1 36 SER HA 1 39 LYS H 2.931 . 4.005 3.033 2.799 3.341 . 0 0 "[ . 1 . 2]" 1
333 1 39 LYS H 1 39 LYS HB3 2.368 . 3.069 2.393 2.306 2.559 . 0 0 "[ . 1 . 2]" 1
334 1 39 LYS H 1 39 LYS HG3 2.488 . 3.262 3.727 3.510 3.918 0.656 12 9 "[- **** * 1*+ . *2]" 1
335 1 37 ASP H 1 38 GLU H 2.614 . 3.468 2.418 2.076 2.540 . 0 0 "[ . 1 . 2]" 1
336 1 29 ASP H 1 29 ASP HB3 2.354 . 3.047 2.819 2.582 3.031 . 0 0 "[ . 1 . 2]" 1
337 1 29 ASP H 1 29 ASP HA 2.691 . 3.596 2.931 2.899 2.946 . 0 0 "[ . 1 . 2]" 1
338 1 27 ASP H 1 28 THR H 2.380 . 3.088 2.314 2.139 2.514 . 0 0 "[ . 1 . 2]" 1
339 1 28 THR H 1 28 THR HA 2.253 . 2.888 2.235 2.225 2.245 . 0 0 "[ . 1 . 2]" 1
340 1 26 CYS HA 1 27 ASP H 2.786 . 3.756 2.623 2.550 2.725 . 0 0 "[ . 1 . 2]" 1
341 1 25 VAL HA 1 27 ASP H 2.910 . 3.968 4.055 3.998 4.115 0.147 11 0 "[ . 1 . 2]" 1
342 1 26 CYS H 1 26 CYS HA 2.634 . 3.501 2.265 2.257 2.273 . 0 0 "[ . 1 . 2]" 1
343 1 25 VAL HA 1 26 CYS H 2.610 . 3.462 2.110 2.090 2.132 . 0 0 "[ . 1 . 2]" 1
344 1 25 VAL MG1 1 26 CYS H 3.063 . 4.236 2.875 2.733 3.082 . 0 0 "[ . 1 . 2]" 1
345 1 24 TRP HA 1 25 VAL H 2.836 . 3.842 3.345 3.265 3.422 . 0 0 "[ . 1 . 2]" 1
346 1 25 VAL H 1 25 VAL HA 2.479 . 3.247 2.836 2.813 2.857 . 0 0 "[ . 1 . 2]" 1
347 1 25 VAL H 1 25 VAL HB 2.007 . 2.510 2.510 2.480 2.545 0.035 18 0 "[ . 1 . 2]" 1
348 1 25 VAL H 1 25 VAL MG2 2.113 . 2.671 2.093 2.035 2.191 . 0 0 "[ . 1 . 2]" 1
349 1 24 TRP H 1 25 VAL H 2.243 . 2.872 2.261 2.145 2.347 . 0 0 "[ . 1 . 2]" 1
350 1 24 TRP H 1 24 TRP HA 2.861 . 3.884 2.913 2.884 2.934 . 0 0 "[ . 1 . 2]" 1
351 1 23 ASN HA 1 24 TRP H 3.099 . 4.300 3.384 3.309 3.461 . 0 0 "[ . 1 . 2]" 1
352 1 24 TRP H 1 24 TRP HB2 2.580 . 3.412 2.452 2.386 2.509 . 0 0 "[ . 1 . 2]" 1
353 1 21 SER HB3 1 24 TRP H 2.784 . 3.753 3.052 2.776 3.180 . 0 0 "[ . 1 . 2]" 1
354 1 24 TRP H 1 25 VAL MG2 3.049 . 4.211 3.304 3.141 3.444 . 0 0 "[ . 1 . 2]" 1
355 1 23 ASN H 1 24 TRP H 2.881 . 3.918 2.448 2.337 2.626 . 0 0 "[ . 1 . 2]" 1
356 1 23 ASN H 1 23 ASN HA 2.893 . 3.939 2.869 2.811 2.897 . 0 0 "[ . 1 . 2]" 1
357 1 23 ASN H 1 23 ASN HB2 2.722 . 3.648 2.457 2.284 2.564 . 0 0 "[ . 1 . 2]" 1
358 1 11 GLN HA 1 22 LYS H 2.601 . 3.447 2.708 2.351 2.938 . 0 0 "[ . 1 . 2]" 1
359 1 21 SER HA 1 22 LYS H 2.191 . 2.791 2.226 2.205 2.251 . 0 0 "[ . 1 . 2]" 1
360 1 22 LYS H 1 22 LYS HA 2.689 . 3.593 2.826 2.809 2.838 . 0 0 "[ . 1 . 2]" 1
361 1 22 LYS H 1 22 LYS HG3 2.611 . 3.463 2.534 2.172 2.734 . 0 0 "[ . 1 . 2]" 1
362 1 22 LYS H 1 23 ASN H 2.901 . 3.953 2.589 2.548 2.621 . 0 0 "[ . 1 . 2]" 1
363 1 20 ILE HA 1 21 SER H 2.495 . 3.273 2.525 2.405 2.644 . 0 0 "[ . 1 . 2]" 1
364 1 21 SER H 1 21 SER HA 2.790 . 3.763 2.863 2.845 2.899 . 0 0 "[ . 1 . 2]" 1
365 1 21 SER H 1 21 SER HB2 2.689 . 3.593 2.753 2.631 2.864 . 0 0 "[ . 1 . 2]" 1
366 1 20 ILE HB 1 21 SER H 2.285 . 2.938 2.213 2.049 2.389 . 0 0 "[ . 1 . 2]" 1
367 1 20 ILE MG 1 21 SER H 3.026 . 4.171 3.652 3.551 3.738 . 0 0 "[ . 1 . 2]" 1
368 1 12 TYR H 1 20 ILE H 2.831 . 3.833 3.004 2.814 3.185 . 0 0 "[ . 1 . 2]" 1
369 1 19 CYS HA 1 20 ILE H 2.211 . 2.822 2.143 2.044 2.199 . 0 0 "[ . 1 . 2]" 1
370 1 20 ILE H 1 20 ILE HA 2.787 . 3.758 2.948 2.939 2.952 . 0 0 "[ . 1 . 2]" 1
371 1 11 GLN HB3 1 20 ILE H 2.881 . 3.919 3.615 3.265 3.969 0.050 7 0 "[ . 1 . 2]" 1
372 1 20 ILE H 1 20 ILE HG12 2.732 . 3.665 2.236 2.050 2.396 . 0 0 "[ . 1 . 2]" 1
373 1 20 ILE H 1 20 ILE HG13 2.604 . 3.452 2.934 2.829 3.058 . 0 0 "[ . 1 . 2]" 1
374 1 20 ILE H 1 20 ILE MG 2.609 . 3.460 2.764 2.616 3.006 . 0 0 "[ . 1 . 2]" 1
375 1 19 CYS H 1 19 CYS HA 2.887 . 3.929 2.921 2.875 2.943 . 0 0 "[ . 1 . 2]" 1
376 1 18 GLN HA 1 19 CYS H 2.112 . 2.670 2.213 2.136 2.328 . 0 0 "[ . 1 . 2]" 1
377 1 14 CYS HB2 1 18 GLN H 2.686 . 3.588 2.187 1.877 2.739 . 0 0 "[ . 1 . 2]" 1
378 1 17 HIS H 1 17 HIS HA 2.596 . 3.438 2.263 2.253 2.275 . 0 0 "[ . 1 . 2]" 1
379 1 15 ASP H 1 16 ASN H 2.766 . 3.722 2.727 2.521 2.924 . 0 0 "[ . 1 . 2]" 1
380 1 14 CYS HA 1 15 ASP H 2.509 . 3.296 2.456 2.272 2.615 . 0 0 "[ . 1 . 2]" 1
381 1 15 ASP H 1 15 ASP HA 2.438 . 3.181 2.792 2.731 2.835 . 0 0 "[ . 1 . 2]" 1
382 1 14 CYS HB2 1 15 ASP H 2.862 . 3.886 3.508 3.224 3.903 0.017 19 0 "[ . 1 . 2]" 1
383 1 15 ASP H 1 15 ASP HB3 2.354 . 3.046 2.514 2.382 2.693 . 0 0 "[ . 1 . 2]" 1
384 1 15 ASP H 1 15 ASP HB2 2.775 . 3.737 2.784 2.375 3.604 . 0 0 "[ . 1 . 2]" 1
385 1 13 THR HA 1 14 CYS H 2.420 . 3.152 2.160 2.129 2.189 . 0 0 "[ . 1 . 2]" 1
386 1 14 CYS H 1 14 CYS HB2 2.921 . 3.987 2.482 2.291 2.651 . 0 0 "[ . 1 . 2]" 1
387 1 14 CYS H 1 14 CYS HB3 3.173 . 4.432 3.577 3.548 3.607 . 0 0 "[ . 1 . 2]" 1
388 1 12 TYR QD 1 13 THR H 2.723 . 3.650 3.024 2.769 3.208 . 0 0 "[ . 1 . 2]" 1
389 1 13 THR H 1 13 THR HB 2.245 . 2.875 2.717 2.666 2.764 . 0 0 "[ . 1 . 2]" 1
390 1 13 THR H 1 13 THR MG 2.995 . 4.116 3.866 3.839 3.894 . 0 0 "[ . 1 . 2]" 1
391 1 12 TYR H 1 12 TYR HA 2.577 . 3.407 2.944 2.933 2.955 . 0 0 "[ . 1 . 2]" 1
392 1 12 TYR H 1 12 TYR HB2 2.298 . 2.958 2.913 2.795 3.002 0.044 14 0 "[ . 1 . 2]" 1
393 1 11 GLN HB3 1 12 TYR H 2.369 . 3.070 2.534 2.307 2.849 . 0 0 "[ . 1 . 2]" 1
394 1 12 TYR H 1 22 LYS HG3 2.759 . 3.710 3.470 3.197 3.904 0.194 10 0 "[ . 1 . 2]" 1
395 1 10 THR H 1 11 GLN H 2.414 . 3.143 2.413 2.267 2.531 . 0 0 "[ . 1 . 2]" 1
396 1 11 GLN H 1 11 GLN HA 2.494 . 3.272 2.919 2.899 2.934 . 0 0 "[ . 1 . 2]" 1
397 1 10 THR HA 1 11 GLN H 2.717 . 3.640 3.254 3.171 3.327 . 0 0 "[ . 1 . 2]" 1
398 1 11 GLN H 1 11 GLN HB2 2.222 . 2.839 2.347 2.301 2.463 . 0 0 "[ . 1 . 2]" 1
399 1 11 GLN H 1 11 GLN HG3 2.833 . 3.836 3.106 2.976 3.324 . 0 0 "[ . 1 . 2]" 1
400 1 11 GLN H 1 11 GLN HB3 2.633 . 3.500 3.584 3.551 3.646 0.146 16 0 "[ . 1 . 2]" 1
401 1 8 LEU HB2 1 11 GLN H 2.686 . 3.588 3.698 3.637 3.755 0.167 20 0 "[ . 1 . 2]" 1
402 1 8 LEU HB3 1 11 GLN H 2.707 . 3.623 2.123 2.031 2.275 . 0 0 "[ . 1 . 2]" 1
403 1 8 LEU MD2 1 11 GLN H 3.032 . 4.181 3.666 3.507 3.908 . 0 0 "[ . 1 . 2]" 1
404 1 10 THR H 1 10 THR HA 2.593 . 3.433 2.914 2.882 2.932 . 0 0 "[ . 1 . 2]" 1
405 1 8 LEU HG 1 10 THR H 2.454 . 3.207 2.636 2.392 3.055 . 0 0 "[ . 1 . 2]" 1
406 1 8 LEU HB3 1 10 THR H 2.675 . 3.570 2.732 2.406 3.011 . 0 0 "[ . 1 . 2]" 1
407 1 10 THR H 1 10 THR MG 2.482 . 3.252 2.776 2.557 2.936 . 0 0 "[ . 1 . 2]" 1
408 1 8 LEU HA 1 9 ASP H 2.256 . 2.892 2.385 2.276 2.511 . 0 0 "[ . 1 . 2]" 1
409 1 9 ASP H 1 9 ASP HB3 2.454 . 3.207 3.166 2.402 3.614 0.407 9 0 "[ . 1 . 2]" 1
410 1 8 LEU HG 1 9 ASP H 2.859 . 3.881 2.253 1.899 2.585 . 0 0 "[ . 1 . 2]" 1
411 1 8 LEU MD1 1 9 ASP H 2.908 . 3.965 3.015 2.776 3.346 . 0 0 "[ . 1 . 2]" 1
412 1 7 CYS HA 1 8 LEU H 2.164 . 2.749 2.635 2.471 2.778 0.029 1 0 "[ . 1 . 2]" 1
413 1 8 LEU H 1 8 LEU HA 2.561 . 3.381 2.790 2.736 2.849 . 0 0 "[ . 1 . 2]" 1
414 1 7 CYS HB3 1 8 LEU H 2.781 . 3.747 1.996 1.811 2.301 0.004 1 0 "[ . 1 . 2]" 1
415 1 8 LEU H 1 11 GLN HB2 2.395 . 3.112 2.063 1.825 2.298 . 0 0 "[ . 1 . 2]" 1
416 1 8 LEU H 1 11 GLN HB3 2.771 . 3.731 3.142 2.907 3.397 . 0 0 "[ . 1 . 2]" 1
417 1 8 LEU H 1 8 LEU HB2 2.043 . 2.565 2.072 1.980 2.166 . 0 0 "[ . 1 . 2]" 1
418 1 6 SER HA 1 7 CYS H 2.039 . 2.559 2.329 2.143 2.728 0.169 6 0 "[ . 1 . 2]" 1
419 1 7 CYS H 1 7 CYS HA 2.494 . 3.271 2.790 2.262 2.937 . 0 0 "[ . 1 . 2]" 1
420 1 7 CYS H 1 7 CYS HB2 2.582 . 3.416 2.690 2.380 3.547 0.131 2 0 "[ . 1 . 2]" 1
421 1 6 SER H 1 6 SER HA 2.824 . 3.821 2.863 2.761 2.902 . 0 0 "[ . 1 . 2]" 1
422 1 5 ALA HA 1 6 SER H 2.195 . 2.797 2.458 2.132 2.798 0.001 17 0 "[ . 1 . 2]" 1
423 1 6 SER H 1 6 SER HB3 2.461 . 3.218 2.838 2.664 2.947 . 0 0 "[ . 1 . 2]" 1
424 1 5 ALA MB 1 6 SER H 2.845 . 3.857 3.159 1.830 3.722 0.003 17 0 "[ . 1 . 2]" 1
425 1 5 ALA H 1 5 ALA MB 2.346 . 3.034 2.329 2.251 2.587 . 0 0 "[ . 1 . 2]" 1
426 1 4 PRO HB2 1 5 ALA H 2.850 . 3.866 3.598 2.934 4.068 0.202 12 0 "[ . 1 . 2]" 1
427 1 4 PRO HA 1 5 ALA H 2.143 . 2.717 2.191 2.121 2.401 . 0 0 "[ . 1 . 2]" 1
428 1 29 ASP H 1 29 ASP HB2 2.602 . 3.448 3.119 3.050 3.184 . 0 0 "[ . 1 . 2]" 1
429 1 28 THR HA 1 29 ASP H 2.956 . 4.048 2.940 2.759 3.168 . 0 0 "[ . 1 . 2]" 1
430 1 28 THR H 1 29 ASP H 2.850 . 3.865 2.718 2.668 2.787 . 0 0 "[ . 1 . 2]" 1
431 1 28 THR H 1 28 THR MG 2.792 . 3.766 2.706 2.641 2.765 . 0 0 "[ . 1 . 2]" 1
432 1 9 ASP HB3 1 10 THR H 2.959 . 4.054 3.329 2.447 3.922 . 0 0 "[ . 1 . 2]" 1
433 1 9 ASP H 1 10 THR H 2.937 . 4.015 2.606 2.475 2.729 . 0 0 "[ . 1 . 2]" 1
434 1 16 ASN HB3 1 16 ASN HD22 2.760 . 3.712 3.805 3.441 4.062 0.350 1 0 "[ . 1 . 2]" 1
435 1 11 GLN HE21 1 11 GLN HG3 2.755 . 3.704 2.781 2.256 2.941 . 0 0 "[ . 1 . 2]" 1
436 1 8 LEU MD2 1 11 GLN HE21 3.357 . 4.765 3.417 2.284 3.759 . 0 0 "[ . 1 . 2]" 1
437 1 38 GLU H 1 38 GLU HB2 2.722 . 3.648 2.489 2.414 2.549 . 0 0 "[ . 1 . 2]" 1
438 1 18 GLN H 1 18 GLN HB2 2.369 . 3.070 2.825 2.419 3.303 0.233 19 0 "[ . 1 . 2]" 1
439 1 38 GLU H 1 38 GLU HB3 2.703 . 3.616 3.626 3.595 3.662 0.046 14 0 "[ . 1 . 2]" 1
440 1 18 GLN H 1 18 GLN HA 2.869 . 3.898 2.902 2.851 2.945 . 0 0 "[ . 1 . 2]" 1
441 1 17 HIS H 1 18 GLN H 2.869 . 3.898 2.735 2.566 3.146 . 0 0 "[ . 1 . 2]" 1
442 1 5 ALA H 1 5 ALA HA 2.277 . 2.925 2.899 2.863 2.940 0.015 6 0 "[ . 1 . 2]" 1
443 1 4 PRO HB3 1 5 ALA H 3.733 . 5.475 3.612 2.864 4.099 . 0 0 "[ . 1 . 2]" 1
444 1 8 LEU HB3 1 9 ASP H 3.087 . 4.278 3.281 3.032 3.487 . 0 0 "[ . 1 . 2]" 1
445 1 11 GLN HA 1 12 TYR H 2.306 . 2.971 2.257 2.145 2.380 . 0 0 "[ . 1 . 2]" 1
446 1 12 TYR H 1 22 LYS HA 2.954 . 4.044 4.046 3.855 4.115 0.071 15 0 "[ . 1 . 2]" 1
447 1 12 TYR H 1 20 ILE HG12 2.826 . 3.825 3.821 3.665 3.875 0.050 19 0 "[ . 1 . 2]" 1
448 1 12 TYR H 1 21 SER HA 3.175 . 4.435 3.512 3.173 3.645 . 0 0 "[ . 1 . 2]" 1
449 1 14 CYS HB2 1 17 HIS H 3.043 . 4.200 3.637 3.179 4.198 . 0 0 "[ . 1 . 2]" 1
450 1 16 ASN H 1 17 HIS H 2.988 . 4.104 2.735 2.484 2.960 . 0 0 "[ . 1 . 2]" 1
451 1 20 ILE HG12 1 21 SER H 3.215 . 4.507 4.502 4.321 4.602 0.095 16 0 "[ . 1 . 2]" 1
452 1 23 ASN HA 1 25 VAL H 3.086 . 4.277 3.761 3.631 3.902 . 0 0 "[ . 1 . 2]" 1
453 1 27 ASP H 1 27 ASP HA 2.843 . 3.853 2.953 2.944 2.960 . 0 0 "[ . 1 . 2]" 1
454 1 27 ASP HA 1 28 THR H 2.848 . 3.862 3.018 2.901 3.131 . 0 0 "[ . 1 . 2]" 1
455 1 36 SER H 1 36 SER QB 3.003 . 4.055 2.620 2.399 2.810 . 0 0 "[ . 1 . 2]" 1
456 1 37 ASP H 1 37 ASP HA 2.855 . 3.874 2.860 2.833 2.928 . 0 0 "[ . 1 . 2]" 1
457 1 37 ASP H 1 37 ASP HB3 2.972 . 4.076 2.511 2.410 2.682 . 0 0 "[ . 1 . 2]" 1
458 1 38 GLU H 1 38 GLU HA 2.651 . 3.530 2.903 2.848 2.945 . 0 0 "[ . 1 . 2]" 1
459 1 37 ASP H 1 39 LYS H 3.016 . 4.153 3.835 3.525 3.964 . 0 0 "[ . 1 . 2]" 1
460 1 39 LYS HB3 1 40 ASN H 2.930 . 4.003 3.858 3.732 3.991 . 0 0 "[ . 1 . 2]" 1
461 1 39 LYS HB2 1 40 ASN H 2.978 . 4.087 4.103 3.957 4.170 0.083 13 0 "[ . 1 . 2]" 1
462 1 39 LYS HG2 1 40 ASN H 3.010 . 4.143 2.545 2.304 2.862 . 0 0 "[ . 1 . 2]" 1
463 1 39 LYS HG3 1 40 ASN H 3.216 . 4.509 2.937 2.482 3.261 . 0 0 "[ . 1 . 2]" 1
464 1 42 ASN HA 1 43 SER H 3.377 . 4.803 2.615 2.176 3.397 . 0 0 "[ . 1 . 2]" 1
465 1 44 THR H 1 44 THR HA 2.754 . 3.702 2.887 2.838 2.911 . 0 0 "[ . 1 . 2]" 1
466 1 46 THR H 1 46 THR HA 2.925 . 3.994 2.752 2.251 2.940 . 0 0 "[ . 1 . 2]" 1
467 1 11 GLN HE21 1 11 GLN HG2 3.101 . 4.303 2.496 2.234 3.494 . 0 0 "[ . 1 . 2]" 1
468 1 11 GLN HE22 1 19 CYS HB2 3.031 . 4.179 3.647 2.967 4.317 0.138 10 0 "[ . 1 . 2]" 1
469 1 36 SER HA 1 38 GLU H 2.905 . 3.960 3.858 3.630 4.019 0.059 16 0 "[ . 1 . 2]" 1
470 1 15 ASP H 1 36 SER QB 2.839 . 3.847 2.564 2.111 3.404 . 0 0 "[ . 1 . 2]" 1
471 1 12 TYR HA 1 13 THR H 1.983 . 2.475 2.257 2.215 2.304 . 0 0 "[ . 1 . 2]" 1
472 1 8 LEU MD2 1 10 THR H 3.128 . 4.351 3.086 2.874 3.232 . 0 0 "[ . 1 . 2]" 1
473 1 12 TYR H 1 12 TYR HB3 2.423 . 3.157 2.517 2.424 2.610 . 0 0 "[ . 1 . 2]" 1
474 1 40 ASN HB3 1 40 ASN HD21 3.004 . 4.132 2.618 2.202 3.544 . 0 0 "[ . 1 . 2]" 1
475 1 40 ASN HB3 1 40 ASN HD22 3.044 . 4.202 3.658 3.467 4.087 . 0 0 "[ . 1 . 2]" 1
476 1 40 ASN HB2 1 40 ASN HD21 2.642 . 3.515 3.015 2.230 3.481 . 0 0 "[ . 1 . 2]" 1
477 1 9 ASP HA 1 10 THR H 2.734 . 3.668 3.499 3.453 3.548 . 0 0 "[ . 1 . 2]" 1
478 1 37 ASP HA 1 38 GLU H 2.740 . 3.679 3.454 3.380 3.505 . 0 0 "[ . 1 . 2]" 1
479 1 12 TYR HB3 1 13 THR H 2.713 . 3.633 3.809 3.743 3.885 0.252 16 0 "[ . 1 . 2]" 1
480 1 37 ASP HB3 1 38 GLU H 3.009 . 4.141 3.951 3.773 4.150 0.009 14 0 "[ . 1 . 2]" 1
481 1 14 CYS HB3 1 18 GLN H 2.814 . 3.804 3.741 3.195 3.882 0.078 6 0 "[ . 1 . 2]" 1
482 1 11 GLN HG2 1 12 TYR H 2.577 . 3.407 3.553 3.495 3.611 0.204 17 0 "[ . 1 . 2]" 1
483 1 8 LEU H 1 8 LEU HB3 2.273 . 2.919 2.900 2.797 3.009 0.090 13 0 "[ . 1 . 2]" 1
484 1 38 GLU H 1 38 GLU HG2 2.610 . 3.462 2.410 2.184 2.548 . 0 0 "[ . 1 . 2]" 1
485 1 7 CYS H 1 13 THR MG 2.991 . 4.110 3.792 2.854 4.252 0.142 6 0 "[ . 1 . 2]" 1
486 1 8 LEU H 1 11 GLN H 3.742 . 5.493 3.946 3.755 4.103 . 0 0 "[ . 1 . 2]" 1
487 1 11 GLN H 1 22 LYS QE 3.274 . 4.614 3.464 2.888 3.847 . 0 0 "[ . 1 . 2]" 1
488 1 8 LEU HB2 1 11 GLN HE22 2.997 . 4.120 3.798 3.194 4.131 0.011 17 0 "[ . 1 . 2]" 1
489 1 8 LEU MD2 1 11 GLN HE22 2.922 . 3.989 3.922 3.378 4.044 0.055 19 0 "[ . 1 . 2]" 1
490 1 13 THR MG 1 14 CYS H 3.017 . 4.155 3.213 3.013 3.347 . 0 0 "[ . 1 . 2]" 1
491 1 12 TYR QD 1 14 CYS H 3.415 . 4.872 3.783 3.332 4.261 . 0 0 "[ . 1 . 2]" 1
492 1 16 ASN HB3 1 17 HIS H 3.232 . 4.538 4.264 3.708 4.521 . 0 0 "[ . 1 . 2]" 1
493 1 21 SER HA 1 23 ASN H 3.129 . 4.353 3.728 3.626 3.826 . 0 0 "[ . 1 . 2]" 1
494 1 24 TRP HB3 1 25 VAL H 2.937 . 4.015 4.092 4.000 4.163 0.148 19 0 "[ . 1 . 2]" 1
495 1 26 CYS H 1 37 ASP HB2 3.227 . 4.529 3.190 2.948 3.393 . 0 0 "[ . 1 . 2]" 1
496 1 26 CYS H 1 38 GLU HA 3.080 . 4.266 2.927 2.611 3.198 . 0 0 "[ . 1 . 2]" 1
497 1 26 CYS H 1 27 ASP H 2.903 . 3.956 2.710 2.625 2.771 . 0 0 "[ . 1 . 2]" 1
498 1 27 ASP H 1 27 ASP HB3 3.231 . 4.536 2.806 2.673 2.883 . 0 0 "[ . 1 . 2]" 1
499 1 28 THR H 1 28 THR HB 3.170 . 4.426 4.063 4.041 4.079 . 0 0 "[ . 1 . 2]" 1
500 1 26 CYS HA 1 28 THR H 2.934 . 4.010 3.042 2.881 3.198 . 0 0 "[ . 1 . 2]" 1
501 1 32 CYS HB3 1 35 GLY H 2.919 . 3.984 3.358 2.404 4.066 0.082 10 0 "[ . 1 . 2]" 1
502 1 35 GLY H 1 36 SER H 3.161 . 4.410 2.442 1.952 3.967 . 0 0 "[ . 1 . 2]" 1
503 1 41 CYS H 1 42 ASN H 3.001 . 4.127 2.997 1.833 4.390 0.263 14 0 "[ . 1 . 2]" 1
504 1 43 SER HB2 1 44 THR H 2.918 . 3.982 2.809 1.780 4.376 0.394 11 0 "[ . 1 . 2]" 1
505 1 44 THR H 1 44 THR MG 3.198 . 4.477 2.616 2.368 3.056 . 0 0 "[ . 1 . 2]" 1
506 1 18 GLN HG3 1 19 CYS H 2.581 . 3.414 2.874 2.389 3.426 0.012 6 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 CYS SG 1 19 CYS SG 2.020 . 2.120 2.029 2.021 2.032 . 0 0 "[ . 1 . 2]" 2
2 1 14 CYS SG 1 32 CYS SG 2.020 . 2.120 2.027 2.024 2.031 . 0 0 "[ . 1 . 2]" 2
3 1 26 CYS SG 1 41 CYS SG 2.020 . 2.120 2.028 2.025 2.030 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 15
_Distance_constraint_stats_list.Viol_count 117
_Distance_constraint_stats_list.Viol_total 929.436
_Distance_constraint_stats_list.Viol_max 1.978
_Distance_constraint_stats_list.Viol_rms 0.4193
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1549
_Distance_constraint_stats_list.Viol_average_violations_only 0.3972
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 THR 0.072 0.072 10 0 "[ . 1 . 2]"
1 11 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 TYR 0.814 0.062 20 0 "[ . 1 . 2]"
1 14 CYS 0.014 0.014 16 0 "[ . 1 . 2]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLN 0.014 0.014 16 0 "[ . 1 . 2]"
1 20 ILE 0.814 0.062 20 0 "[ . 1 . 2]"
1 21 SER 2.776 0.180 6 0 "[ . 1 . 2]"
1 22 LYS 0.072 0.072 10 0 "[ . 1 . 2]"
1 23 ASN 2.776 0.180 6 0 "[ . 1 . 2]"
1 24 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 33.142 1.978 13 20 [***-********+*******]
1 27 ASP 6.020 0.577 5 1 "[ + 1 . 2]"
1 28 THR 5.122 0.566 7 1 "[ . + 1 . 2]"
1 29 ASP 0.002 0.002 7 0 "[ . 1 . 2]"
1 35 GLY 0.016 0.016 14 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASP 33.142 1.978 13 20 [***-********+*******]
1 38 GLU 8.131 0.577 5 2 "[ + - 1 . 2]"
1 39 LYS 0.016 0.016 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 TYR H 1 20 ILE O 2.200 . 2.700 1.689 1.668 1.716 0.062 20 0 "[ . 1 . 2]" 3
2 1 12 TYR O 1 20 ILE H 2.200 . 2.700 2.216 2.043 2.432 . 0 0 "[ . 1 . 2]" 3
3 1 14 CYS H 1 18 GLN O 2.200 . 2.700 1.867 1.716 2.221 0.014 16 0 "[ . 1 . 2]" 3
4 1 21 SER O 1 24 TRP H 2.200 . 2.700 2.007 1.892 2.165 . 0 0 "[ . 1 . 2]" 3
5 1 8 LEU O 1 11 GLN H 2.200 . 2.700 2.188 1.894 2.575 . 0 0 "[ . 1 . 2]" 3
6 1 14 CYS O 1 17 HIS H 2.200 . 2.700 2.009 1.938 2.223 . 0 0 "[ . 1 . 2]" 3
7 1 15 ASP H 1 36 SER OG 2.200 . 2.700 2.060 1.842 2.643 . 0 0 "[ . 1 . 2]" 3
8 1 21 SER HG 1 23 ASN N 2.200 . 2.700 2.839 2.782 2.880 0.180 6 0 "[ . 1 . 2]" 3
9 1 10 THR O 1 22 LYS H 2.200 . 2.700 2.095 1.748 2.772 0.072 10 0 "[ . 1 . 2]" 3
10 1 27 ASP OD1 1 29 ASP H 2.200 . 2.700 2.397 2.124 2.702 0.002 7 0 "[ . 1 . 2]" 3
11 1 27 ASP O 1 28 THR HG1 2.200 . 2.700 1.655 1.599 1.721 0.131 4 0 "[ . 1 . 2]" 3
12 1 35 GLY O 1 39 LYS H 2.200 . 2.700 2.269 1.915 2.716 0.016 14 0 "[ . 1 . 2]" 3
13 1 26 CYS H 1 37 ASP OD1 2.200 . 2.700 4.357 3.833 4.678 1.978 13 20 [***-********+*******] 3
14 1 27 ASP H 1 38 GLU OE1 2.200 . 2.700 2.926 2.753 3.277 0.577 5 1 "[ + 1 . 2]" 3
15 1 28 THR H 1 38 GLU OE2 2.200 . 2.700 2.844 2.526 3.266 0.566 7 1 "[ . + 1 . 2]" 3
stop_
save_
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