NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646602 |
6mzt   |
30538 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6mzt
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 486
_Distance_constraint_stats_list.Viol_count 604
_Distance_constraint_stats_list.Viol_total 157.224
_Distance_constraint_stats_list.Viol_max 0.061
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0130
_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 ASP 0.016 0.006 7 0 "[ . 1 . 2]"
1 3 ILE 0.187 0.008 7 0 "[ . 1 . 2]"
1 4 LYS 0.043 0.008 9 0 "[ . 1 . 2]"
1 5 CYS 0.058 0.005 14 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.010 0.003 2 0 "[ . 1 . 2]"
1 8 THR 0.295 0.011 13 0 "[ . 1 . 2]"
1 9 ARG 0.433 0.025 16 0 "[ . 1 . 2]"
1 10 GLN 1.138 0.061 16 0 "[ . 1 . 2]"
1 11 CYS 0.222 0.011 13 0 "[ . 1 . 2]"
1 12 TRP 0.870 0.025 16 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PRO 1.282 0.061 16 0 "[ . 1 . 2]"
1 15 CYS 1.749 0.050 2 0 "[ . 1 . 2]"
1 16 LYS 3.440 0.057 20 0 "[ . 1 . 2]"
1 17 LYS 0.839 0.055 2 0 "[ . 1 . 2]"
1 18 GLN 0.076 0.010 20 0 "[ . 1 . 2]"
1 19 THR 0.583 0.046 10 0 "[ . 1 . 2]"
1 20 THR 1.032 0.057 20 0 "[ . 1 . 2]"
1 21 CYS 0.318 0.009 20 0 "[ . 1 . 2]"
1 22 THR 0.887 0.047 10 0 "[ . 1 . 2]"
1 23 ASN 0.348 0.012 12 0 "[ . 1 . 2]"
1 24 SER 0.132 0.022 10 0 "[ . 1 . 2]"
1 25 LYS 0.075 0.011 7 0 "[ . 1 . 2]"
1 26 CYS 0.168 0.011 7 0 "[ . 1 . 2]"
1 27 MET 0.003 0.002 20 0 "[ . 1 . 2]"
1 28 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 0.090 0.036 20 0 "[ . 1 . 2]"
1 30 LYS 0.259 0.036 20 0 "[ . 1 . 2]"
1 31 CYS 0.003 0.003 20 0 "[ . 1 . 2]"
1 32 LYS 0.123 0.007 10 0 "[ . 1 . 2]"
1 33 CYS 0.001 0.001 19 0 "[ . 1 . 2]"
1 34 TYR 0.413 0.022 10 0 "[ . 1 . 2]"
1 35 GLY 0.007 0.001 16 0 "[ . 1 . 2]"
1 36 CYS 0.120 0.008 3 0 "[ . 1 . 2]"
1 37 VAL 0.006 0.003 10 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 19 THR HB 1 35 GLY HA2 . . 3.430 3.141 2.921 3.323 . 0 0 "[ . 1 . 2]" 1
2 1 18 GLN H 1 19 THR MG . . 4.440 4.430 4.407 4.443 0.003 5 0 "[ . 1 . 2]" 1
3 1 19 THR MG 1 20 THR H . . 4.530 4.162 4.093 4.184 . 0 0 "[ . 1 . 2]" 1
4 1 19 THR HA 1 19 THR MG . . 3.160 2.436 2.385 2.471 . 0 0 "[ . 1 . 2]" 1
5 1 19 THR MG 1 35 GLY HA2 . . 3.670 3.534 3.484 3.602 . 0 0 "[ . 1 . 2]" 1
6 1 19 THR MG 1 33 CYS HB3 . . 3.420 2.996 2.734 3.385 . 0 0 "[ . 1 . 2]" 1
7 1 18 GLN QB 1 19 THR MG . . 3.130 2.379 2.245 2.579 . 0 0 "[ . 1 . 2]" 1
8 1 19 THR HA 1 20 THR HA . . 4.500 4.379 4.373 4.382 . 0 0 "[ . 1 . 2]" 1
9 1 16 LYS QE 1 20 THR HA . . 4.330 4.073 3.881 4.205 . 0 0 "[ . 1 . 2]" 1
10 1 19 THR H 1 20 THR HA . . 4.880 4.834 4.826 4.848 . 0 0 "[ . 1 . 2]" 1
11 1 16 LYS HG2 1 20 THR HA . . 3.620 3.025 3.003 3.038 . 0 0 "[ . 1 . 2]" 1
12 1 20 THR HA 1 20 THR MG . . 2.490 2.218 2.047 2.354 . 0 0 "[ . 1 . 2]" 1
13 1 21 CYS HA 1 23 ASN H . . 4.300 3.361 3.327 3.388 . 0 0 "[ . 1 . 2]" 1
14 1 21 CYS HB3 1 36 CYS HA . . 4.190 4.165 4.116 4.196 0.006 8 0 "[ . 1 . 2]" 1
15 1 21 CYS HB2 1 36 CYS HA . . 4.290 4.295 4.292 4.298 0.008 3 0 "[ . 1 . 2]" 1
16 1 21 CYS HB2 1 23 ASN H . . 4.700 4.706 4.703 4.709 0.009 20 0 "[ . 1 . 2]" 1
17 1 21 CYS HB2 1 22 THR H . . 4.620 4.545 4.526 4.560 . 0 0 "[ . 1 . 2]" 1
18 1 22 THR HA 1 22 THR MG . . 2.600 2.146 2.075 2.224 . 0 0 "[ . 1 . 2]" 1
19 1 16 LYS HB2 1 22 THR HA . . 4.520 4.303 4.263 4.336 . 0 0 "[ . 1 . 2]" 1
20 1 15 CYS HB3 1 22 THR HA . . 3.640 2.865 2.843 2.889 . 0 0 "[ . 1 . 2]" 1
21 1 12 TRP HB3 1 22 THR HA . . 4.430 4.123 4.053 4.239 . 0 0 "[ . 1 . 2]" 1
22 1 15 CYS HB2 1 22 THR HA . . 4.290 4.330 4.321 4.337 0.047 10 0 "[ . 1 . 2]" 1
23 1 12 TRP HA 1 22 THR HB . . 3.130 3.118 3.023 3.136 0.006 16 0 "[ . 1 . 2]" 1
24 1 12 TRP HA 1 22 THR HA . . 3.340 3.229 3.178 3.305 . 0 0 "[ . 1 . 2]" 1
25 1 12 TRP HB3 1 22 THR HB . . 3.190 2.438 2.340 2.554 . 0 0 "[ . 1 . 2]" 1
26 1 12 TRP HB2 1 22 THR HB . . 4.240 3.999 3.893 4.099 . 0 0 "[ . 1 . 2]" 1
27 1 12 TRP HE3 1 22 THR HB . . 4.920 4.188 4.100 4.297 . 0 0 "[ . 1 . 2]" 1
28 1 12 TRP HD1 1 22 THR HA . . 4.620 4.340 4.290 4.379 . 0 0 "[ . 1 . 2]" 1
29 1 22 THR HA 1 22 THR HB . . 2.870 2.643 2.617 2.662 . 0 0 "[ . 1 . 2]" 1
30 1 21 CYS HA 1 22 THR MG . . 4.720 4.493 4.414 4.553 . 0 0 "[ . 1 . 2]" 1
31 1 15 CYS HB3 1 22 THR MG . . 4.130 3.098 2.969 3.281 . 0 0 "[ . 1 . 2]" 1
32 1 16 LYS HB2 1 22 THR MG . . 4.020 2.343 2.286 2.401 . 0 0 "[ . 1 . 2]" 1
33 1 16 LYS HB3 1 22 THR MG . . 3.760 3.643 3.596 3.701 . 0 0 "[ . 1 . 2]" 1
34 1 12 TRP HE3 1 22 THR MG . . 4.500 4.113 3.986 4.278 . 0 0 "[ . 1 . 2]" 1
35 1 13 GLY H 1 22 THR MG . . 4.840 4.425 4.317 4.529 . 0 0 "[ . 1 . 2]" 1
36 1 16 LYS H 1 22 THR MG . . 4.740 3.052 2.893 3.230 . 0 0 "[ . 1 . 2]" 1
37 1 23 ASN HB2 1 34 TYR HB2 . . 4.870 4.876 4.870 4.882 0.012 12 0 "[ . 1 . 2]" 1
38 1 23 ASN HB3 1 34 TYR HB2 . . 3.810 3.118 3.111 3.124 . 0 0 "[ . 1 . 2]" 1
39 1 23 ASN HA 1 24 SER HB2 . . 4.850 4.666 4.644 4.695 . 0 0 "[ . 1 . 2]" 1
40 1 23 ASN HA 1 23 ASN HD21 . . 4.550 3.930 3.714 4.056 . 0 0 "[ . 1 . 2]" 1
41 1 23 ASN HA 1 23 ASN HD22 . . 4.550 4.263 4.164 4.343 . 0 0 "[ . 1 . 2]" 1
42 1 23 ASN HA 1 24 SER H . . 2.470 2.165 2.164 2.167 . 0 0 "[ . 1 . 2]" 1
43 1 23 ASN HA 1 34 TYR HB2 . . 5.230 5.232 5.213 5.239 0.009 6 0 "[ . 1 . 2]" 1
44 1 24 SER HA 1 34 TYR QD . . 3.310 2.366 1.993 2.534 . 0 0 "[ . 1 . 2]" 1
45 1 24 SER HA 1 34 TYR QE . . 3.860 3.141 3.025 3.551 . 0 0 "[ . 1 . 2]" 1
46 1 24 SER HA 1 24 SER HB2 . . 2.850 2.488 2.471 2.500 . 0 0 "[ . 1 . 2]" 1
47 1 24 SER HA 1 25 LYS H . . 2.840 2.531 2.499 2.544 . 0 0 "[ . 1 . 2]" 1
48 1 24 SER HA 1 34 TYR H . . 3.400 3.115 2.959 3.304 . 0 0 "[ . 1 . 2]" 1
49 1 24 SER HA 1 32 LYS H . . 5.410 5.386 5.252 5.415 0.005 10 0 "[ . 1 . 2]" 1
50 1 24 SER HA 1 35 GLY H . . 5.300 5.193 5.089 5.300 0.000 10 0 "[ . 1 . 2]" 1
51 1 24 SER HB2 1 25 LYS H . . 3.860 3.683 3.676 3.694 . 0 0 "[ . 1 . 2]" 1
52 1 15 CYS HB3 1 24 SER HB3 . . 5.270 4.436 4.368 4.495 . 0 0 "[ . 1 . 2]" 1
53 1 15 CYS HB3 1 24 SER HB2 . . 5.190 4.345 4.243 4.416 . 0 0 "[ . 1 . 2]" 1
54 1 23 ASN HB3 1 24 SER HB2 . . 5.500 5.220 5.200 5.258 . 0 0 "[ . 1 . 2]" 1
55 1 24 SER HA 1 34 TYR HB3 . . 5.150 4.914 4.837 5.037 . 0 0 "[ . 1 . 2]" 1
56 1 23 ASN HB3 1 24 SER HA . . 4.810 4.542 4.513 4.587 . 0 0 "[ . 1 . 2]" 1
57 1 24 SER HA 1 34 TYR HB2 . . 4.230 3.511 3.449 3.580 . 0 0 "[ . 1 . 2]" 1
58 1 8 THR MG 1 24 SER HA . . 5.500 5.378 5.226 5.449 . 0 0 "[ . 1 . 2]" 1
59 1 24 SER HA 1 25 LYS HB2 . . 4.620 4.144 3.960 4.255 . 0 0 "[ . 1 . 2]" 1
60 1 22 THR HA 1 24 SER HB3 . . 5.230 5.084 5.024 5.117 . 0 0 "[ . 1 . 2]" 1
61 1 12 TRP HD1 1 24 SER HB3 . . 4.590 2.930 2.813 3.015 . 0 0 "[ . 1 . 2]" 1
62 1 24 SER HB3 1 32 LYS H . . 5.300 4.885 4.706 4.938 . 0 0 "[ . 1 . 2]" 1
63 1 25 LYS HB3 1 27 MET QG . . 4.870 3.812 3.100 4.492 . 0 0 "[ . 1 . 2]" 1
64 1 25 LYS HA 1 25 LYS QD . . 4.490 3.259 2.272 4.092 . 0 0 "[ . 1 . 2]" 1
65 1 8 THR MG 1 25 LYS HA . . 3.330 3.206 3.053 3.255 . 0 0 "[ . 1 . 2]" 1
66 1 8 THR MG 1 26 CYS HB3 . . 4.730 4.594 4.203 4.690 . 0 0 "[ . 1 . 2]" 1
67 1 8 THR MG 1 26 CYS HB2 . . 4.510 3.875 3.778 3.922 . 0 0 "[ . 1 . 2]" 1
68 1 25 LYS HA 1 26 CYS HB3 . . 4.940 4.924 4.817 4.945 0.005 9 0 "[ . 1 . 2]" 1
69 1 25 LYS HA 1 26 CYS HB2 . . 5.100 4.325 4.311 4.402 . 0 0 "[ . 1 . 2]" 1
70 1 26 CYS H 1 26 CYS HB2 . . 3.650 2.432 2.402 2.557 . 0 0 "[ . 1 . 2]" 1
71 1 27 MET H 1 27 MET QG . . 4.350 2.152 1.994 2.348 . 0 0 "[ . 1 . 2]" 1
72 1 27 MET QG 1 30 LYS H . . 4.390 4.158 3.906 4.294 . 0 0 "[ . 1 . 2]" 1
73 1 28 ASN HA 1 29 GLY H . . 3.170 2.858 2.826 2.869 . 0 0 "[ . 1 . 2]" 1
74 1 29 GLY QA 1 30 LYS HA . . 4.420 4.002 4.000 4.004 . 0 0 "[ . 1 . 2]" 1
75 1 29 GLY QA 1 30 LYS HB2 . . 5.130 5.043 4.928 5.090 . 0 0 "[ . 1 . 2]" 1
76 1 29 GLY QA 1 30 LYS HB3 . . 5.500 5.504 5.494 5.536 0.036 20 0 "[ . 1 . 2]" 1
77 1 30 LYS HA 1 30 LYS HB3 . . 2.820 2.389 2.369 2.447 . 0 0 "[ . 1 . 2]" 1
78 1 30 LYS HA 1 30 LYS HG2 . . 3.590 2.559 2.449 2.623 . 0 0 "[ . 1 . 2]" 1
79 1 30 LYS HA 1 31 CYS H . . 2.590 2.251 2.225 2.307 . 0 0 "[ . 1 . 2]" 1
80 1 27 MET H 1 30 LYS HB2 . . 4.520 3.933 3.748 4.100 . 0 0 "[ . 1 . 2]" 1
81 1 2 ASP QB 1 30 LYS HA . . 4.670 3.110 3.009 3.180 . 0 0 "[ . 1 . 2]" 1
82 1 30 LYS HA 1 31 CYS HB3 . . 4.580 4.510 4.485 4.578 . 0 0 "[ . 1 . 2]" 1
83 1 2 ASP QB 1 30 LYS HB3 . . 4.850 2.187 1.996 2.260 . 0 0 "[ . 1 . 2]" 1
84 1 3 ILE MG 1 30 LYS HA . . 5.500 5.500 5.441 5.508 0.008 7 0 "[ . 1 . 2]" 1
85 1 3 ILE HA 1 30 LYS HA . . 5.490 5.384 5.335 5.423 . 0 0 "[ . 1 . 2]" 1
86 1 30 LYS HA 1 30 LYS HG3 . . 3.590 3.587 3.480 3.601 0.011 20 0 "[ . 1 . 2]" 1
87 1 3 ILE MG 1 31 CYS HB3 . . 3.970 3.615 3.562 3.772 . 0 0 "[ . 1 . 2]" 1
88 1 3 ILE MG 1 31 CYS HB2 . . 4.070 3.649 3.491 3.824 . 0 0 "[ . 1 . 2]" 1
89 1 3 ILE HB 1 31 CYS HB2 . . 3.590 2.761 2.569 2.948 . 0 0 "[ . 1 . 2]" 1
90 1 11 CYS HB2 1 31 CYS HB2 . . 3.970 3.051 2.908 3.294 . 0 0 "[ . 1 . 2]" 1
91 1 31 CYS H 1 31 CYS HB2 . . 3.700 3.003 2.937 3.018 . 0 0 "[ . 1 . 2]" 1
92 1 3 ILE H 1 31 CYS HB3 . . 3.520 2.046 1.949 2.152 . 0 0 "[ . 1 . 2]" 1
93 1 32 LYS HA 1 32 LYS HG2 . . 4.220 3.445 2.247 3.833 . 0 0 "[ . 1 . 2]" 1
94 1 32 LYS HA 1 32 LYS HG3 . . 4.220 3.338 2.804 3.596 . 0 0 "[ . 1 . 2]" 1
95 1 32 LYS HA 1 33 CYS H . . 2.650 2.205 2.203 2.205 . 0 0 "[ . 1 . 2]" 1
96 1 32 LYS HA 1 32 LYS QD . . 3.840 2.462 2.075 3.477 . 0 0 "[ . 1 . 2]" 1
97 1 32 LYS QD 1 34 TYR QE . . 5.500 4.857 2.685 5.507 0.007 10 0 "[ . 1 . 2]" 1
98 1 19 THR MG 1 33 CYS HB2 . . 3.960 3.458 3.325 3.645 . 0 0 "[ . 1 . 2]" 1
99 1 32 LYS HA 1 33 CYS HB2 . . 4.440 4.334 4.303 4.385 . 0 0 "[ . 1 . 2]" 1
100 1 19 THR HB 1 33 CYS HB3 . . 5.370 4.377 4.246 4.622 . 0 0 "[ . 1 . 2]" 1
101 1 33 CYS HB3 1 34 TYR HA . . 5.500 4.652 4.509 4.797 . 0 0 "[ . 1 . 2]" 1
102 1 33 CYS HB3 1 35 GLY H . . 4.720 3.146 2.973 3.346 . 0 0 "[ . 1 . 2]" 1
103 1 33 CYS H 1 33 CYS HB3 . . 3.930 3.516 3.492 3.547 . 0 0 "[ . 1 . 2]" 1
104 1 34 TYR HB3 1 37 VAL MG2 . . 5.500 4.558 3.846 5.313 . 0 0 "[ . 1 . 2]" 1
105 1 34 TYR H 1 34 TYR HB3 . . 3.730 3.568 3.536 3.592 . 0 0 "[ . 1 . 2]" 1
106 1 34 TYR HB2 1 35 GLY H . . 4.520 2.837 2.799 2.910 . 0 0 "[ . 1 . 2]" 1
107 1 19 THR HB 1 35 GLY HA3 . . 5.310 4.474 4.056 4.708 . 0 0 "[ . 1 . 2]" 1
108 1 34 TYR HA 1 35 GLY HA3 . . 5.500 4.570 4.562 4.581 . 0 0 "[ . 1 . 2]" 1
109 1 35 GLY HA3 1 36 CYS HA . . 5.500 4.594 4.532 4.784 . 0 0 "[ . 1 . 2]" 1
110 1 19 THR MG 1 35 GLY HA3 . . 4.160 4.063 3.806 4.161 0.001 16 0 "[ . 1 . 2]" 1
111 1 21 CYS HB3 1 35 GLY HA2 . . 4.570 3.587 3.262 3.868 . 0 0 "[ . 1 . 2]" 1
112 1 35 GLY HA2 1 36 CYS HB2 . . 5.010 4.909 4.787 5.000 . 0 0 "[ . 1 . 2]" 1
113 1 37 VAL HA 1 37 VAL MG1 . . 3.600 2.265 2.157 2.394 . 0 0 "[ . 1 . 2]" 1
114 1 34 TYR HB3 1 37 VAL MG1 . . 5.500 4.140 3.710 4.516 . 0 0 "[ . 1 . 2]" 1
115 1 37 VAL HA 1 37 VAL MG2 . . 3.600 3.193 3.183 3.202 . 0 0 "[ . 1 . 2]" 1
116 1 18 GLN HA 1 18 GLN QB . . 2.520 2.462 2.298 2.503 . 0 0 "[ . 1 . 2]" 1
117 1 18 GLN HA 1 19 THR MG . . 3.990 3.961 3.943 3.983 . 0 0 "[ . 1 . 2]" 1
118 1 17 LYS HG3 1 18 GLN HA . . 4.650 4.317 3.819 4.574 . 0 0 "[ . 1 . 2]" 1
119 1 17 LYS HB3 1 18 GLN HA . . 4.210 4.102 3.986 4.197 . 0 0 "[ . 1 . 2]" 1
120 1 15 CYS HA 1 18 GLN QB . . 3.950 3.185 3.147 3.429 . 0 0 "[ . 1 . 2]" 1
121 1 18 GLN H 1 18 GLN HA . . 2.930 2.874 2.852 2.913 . 0 0 "[ . 1 . 2]" 1
122 1 18 GLN HG3 1 19 THR MG . . 5.110 4.797 4.409 5.052 . 0 0 "[ . 1 . 2]" 1
123 1 18 GLN HG2 1 19 THR MG . . 5.110 4.772 4.429 5.069 . 0 0 "[ . 1 . 2]" 1
124 1 16 LYS HA 1 16 LYS HG2 . . 2.910 2.260 2.249 2.286 . 0 0 "[ . 1 . 2]" 1
125 1 16 LYS HA 1 16 LYS HB3 . . 2.990 2.956 2.951 2.958 . 0 0 "[ . 1 . 2]" 1
126 1 15 CYS HB3 1 16 LYS HA . . 4.980 4.268 4.245 4.305 . 0 0 "[ . 1 . 2]" 1
127 1 16 LYS HA 1 16 LYS QE . . 5.240 3.993 3.851 4.291 . 0 0 "[ . 1 . 2]" 1
128 1 16 LYS HA 1 20 THR HA . . 3.570 3.059 3.017 3.126 . 0 0 "[ . 1 . 2]" 1
129 1 15 CYS H 1 16 LYS HB3 . . 5.350 5.396 5.393 5.400 0.050 2 0 "[ . 1 . 2]" 1
130 1 16 LYS HB3 1 17 LYS H . . 4.620 2.701 2.685 2.735 . 0 0 "[ . 1 . 2]" 1
131 1 17 LYS HB3 1 18 GLN H . . 4.050 2.495 2.328 2.798 . 0 0 "[ . 1 . 2]" 1
132 1 14 PRO HA 1 17 LYS HB3 . . 3.810 3.496 3.356 3.684 . 0 0 "[ . 1 . 2]" 1
133 1 16 LYS HA 1 16 LYS HG3 . . 3.590 3.554 3.549 3.565 . 0 0 "[ . 1 . 2]" 1
134 1 16 LYS HG3 1 20 THR HA . . 4.610 4.339 4.309 4.356 . 0 0 "[ . 1 . 2]" 1
135 1 16 LYS HD2 1 20 THR MG . . 4.630 3.150 2.861 3.414 . 0 0 "[ . 1 . 2]" 1
136 1 16 LYS HB2 1 16 LYS HD2 . . 4.200 3.722 3.718 3.726 . 0 0 "[ . 1 . 2]" 1
137 1 16 LYS QE 1 16 LYS HG2 . . 3.730 3.398 3.300 3.532 . 0 0 "[ . 1 . 2]" 1
138 1 16 LYS QE 1 16 LYS HG3 . . 3.530 2.537 2.248 2.952 . 0 0 "[ . 1 . 2]" 1
139 1 16 LYS HB3 1 16 LYS QE . . 3.390 2.058 1.974 2.279 . 0 0 "[ . 1 . 2]" 1
140 1 14 PRO HA 1 17 LYS HB2 . . 4.010 3.126 2.982 3.342 . 0 0 "[ . 1 . 2]" 1
141 1 16 LYS HB3 1 17 LYS HA . . 3.980 3.861 3.859 3.865 . 0 0 "[ . 1 . 2]" 1
142 1 17 LYS HA 1 17 LYS HG3 . . 3.030 2.662 2.467 2.914 . 0 0 "[ . 1 . 2]" 1
143 1 17 LYS HA 1 17 LYS HB2 . . 2.870 2.594 2.506 2.639 . 0 0 "[ . 1 . 2]" 1
144 1 17 LYS HA 1 17 LYS HG2 . . 4.030 3.689 3.649 3.755 . 0 0 "[ . 1 . 2]" 1
145 1 3 ILE MG 1 14 PRO HA . . 4.630 4.632 4.596 4.635 0.005 7 0 "[ . 1 . 2]" 1
146 1 3 ILE MG 1 14 PRO HB2 . . 3.740 2.590 2.566 2.634 . 0 0 "[ . 1 . 2]" 1
147 1 3 ILE MG 1 14 PRO HB3 . . 3.600 2.728 2.664 2.750 . 0 0 "[ . 1 . 2]" 1
148 1 3 ILE MG 1 14 PRO HD3 . . 4.550 3.954 3.922 3.982 . 0 0 "[ . 1 . 2]" 1
149 1 3 ILE MG 1 14 PRO HD2 . . 4.730 4.261 4.216 4.320 . 0 0 "[ . 1 . 2]" 1
150 1 3 ILE MG 1 14 PRO HG2 . . 4.030 2.770 2.724 2.862 . 0 0 "[ . 1 . 2]" 1
151 1 3 ILE MG 1 14 PRO HG3 . . 3.650 1.967 1.950 1.999 . 0 0 "[ . 1 . 2]" 1
152 1 10 GLN HA 1 14 PRO HG3 . . 5.500 5.557 5.552 5.561 0.061 16 0 "[ . 1 . 2]" 1
153 1 11 CYS HA 1 14 PRO HG3 . . 4.620 3.268 3.251 3.280 . 0 0 "[ . 1 . 2]" 1
154 1 13 GLY H 1 14 PRO HD3 . . 3.530 3.428 3.425 3.431 . 0 0 "[ . 1 . 2]" 1
155 1 14 PRO HD3 1 15 CYS H . . 4.330 3.846 3.843 3.848 . 0 0 "[ . 1 . 2]" 1
156 1 12 TRP H 1 14 PRO HD3 . . 5.460 5.377 5.369 5.383 . 0 0 "[ . 1 . 2]" 1
157 1 13 GLY H 1 14 PRO HD2 . . 3.360 2.356 2.353 2.359 . 0 0 "[ . 1 . 2]" 1
158 1 14 PRO HA 1 18 GLN H . . 4.630 4.629 4.605 4.640 0.010 20 0 "[ . 1 . 2]" 1
159 1 14 PRO HA 1 17 LYS H . . 3.490 3.422 3.369 3.454 . 0 0 "[ . 1 . 2]" 1
160 1 11 CYS HA 1 14 PRO HD3 . . 4.430 4.026 4.019 4.033 . 0 0 "[ . 1 . 2]" 1
161 1 11 CYS HA 1 14 PRO HD2 . . 4.300 2.832 2.827 2.835 . 0 0 "[ . 1 . 2]" 1
162 1 13 GLY HA2 1 16 LYS HB2 . . 4.180 3.755 3.726 3.789 . 0 0 "[ . 1 . 2]" 1
163 1 13 GLY HA2 1 22 THR MG . . 4.800 4.199 4.102 4.308 . 0 0 "[ . 1 . 2]" 1
164 1 13 GLY HA2 1 16 LYS HB3 . . 4.540 4.475 4.416 4.536 . 0 0 "[ . 1 . 2]" 1
165 1 13 GLY HA3 1 14 PRO HD3 . . 3.090 2.457 2.454 2.460 . 0 0 "[ . 1 . 2]" 1
166 1 12 TRP HA 1 22 THR MG . . 3.890 2.655 2.604 2.727 . 0 0 "[ . 1 . 2]" 1
167 1 12 TRP HB2 1 22 THR MG . . 3.830 3.490 3.428 3.636 . 0 0 "[ . 1 . 2]" 1
168 1 12 TRP HB3 1 22 THR MG . . 3.560 2.023 1.973 2.228 . 0 0 "[ . 1 . 2]" 1
169 1 12 TRP HA 1 15 CYS HB3 . . 4.210 2.116 2.108 2.124 . 0 0 "[ . 1 . 2]" 1
170 1 12 TRP HB3 1 13 GLY HA2 . . 4.730 4.458 4.455 4.463 . 0 0 "[ . 1 . 2]" 1
171 1 12 TRP HB2 1 13 GLY HA2 . . 4.960 4.244 4.240 4.247 . 0 0 "[ . 1 . 2]" 1
172 1 12 TRP HB3 1 13 GLY H . . 3.780 3.688 3.682 3.695 . 0 0 "[ . 1 . 2]" 1
173 1 12 TRP H 1 12 TRP HB3 . . 3.890 3.591 3.590 3.592 . 0 0 "[ . 1 . 2]" 1
174 1 12 TRP H 1 12 TRP HB2 . . 3.770 2.534 2.531 2.537 . 0 0 "[ . 1 . 2]" 1
175 1 12 TRP HB3 1 12 TRP HZ3 . . 5.300 5.320 5.315 5.323 0.023 20 0 "[ . 1 . 2]" 1
176 1 8 THR MG 1 11 CYS HB3 . . 4.450 3.545 3.497 3.580 . 0 0 "[ . 1 . 2]" 1
177 1 11 CYS HB3 1 31 CYS HB2 . . 4.750 4.478 4.357 4.696 . 0 0 "[ . 1 . 2]" 1
178 1 11 CYS HB2 1 24 SER HB3 . . 4.720 4.721 4.691 4.725 0.005 8 0 "[ . 1 . 2]" 1
179 1 11 CYS HB3 1 24 SER HB3 . . 4.240 3.607 3.572 3.637 . 0 0 "[ . 1 . 2]" 1
180 1 11 CYS HB2 1 12 TRP H . . 4.760 3.969 3.955 3.990 . 0 0 "[ . 1 . 2]" 1
181 1 11 CYS HB3 1 12 TRP H . . 4.720 2.691 2.680 2.706 . 0 0 "[ . 1 . 2]" 1
182 1 10 GLN HA 1 10 GLN QB . . 2.700 2.437 2.329 2.490 . 0 0 "[ . 1 . 2]" 1
183 1 10 GLN HA 1 13 GLY H . . 4.530 3.928 3.920 3.936 . 0 0 "[ . 1 . 2]" 1
184 1 10 GLN QB 1 11 CYS H . . 4.520 2.832 2.791 2.864 . 0 0 "[ . 1 . 2]" 1
185 1 10 GLN H 1 10 GLN QB . . 3.460 2.341 2.209 2.601 . 0 0 "[ . 1 . 2]" 1
186 1 5 CYS HA 1 10 GLN QB . . 4.530 3.596 3.329 3.744 . 0 0 "[ . 1 . 2]" 1
187 1 7 GLY H 1 10 GLN HG2 . . 4.580 3.828 2.883 4.564 . 0 0 "[ . 1 . 2]" 1
188 1 7 GLY H 1 10 GLN HG3 . . 4.580 3.159 2.213 4.568 . 0 0 "[ . 1 . 2]" 1
189 1 10 GLN H 1 10 GLN HG3 . . 4.010 3.258 2.224 3.929 . 0 0 "[ . 1 . 2]" 1
190 1 9 ARG QD 1 10 GLN H . . 4.540 4.086 2.427 4.542 0.002 16 0 "[ . 1 . 2]" 1
191 1 9 ARG HA 1 9 ARG QD . . 4.400 3.988 2.071 4.395 . 0 0 "[ . 1 . 2]" 1
192 1 9 ARG HA 1 9 ARG HG2 . . 4.170 3.475 2.445 4.158 . 0 0 "[ . 1 . 2]" 1
193 1 9 ARG HA 1 9 ARG HG3 . . 4.170 3.406 2.551 3.941 . 0 0 "[ . 1 . 2]" 1
194 1 9 ARG HA 1 12 TRP HE3 . . 4.980 3.155 3.102 3.186 . 0 0 "[ . 1 . 2]" 1
195 1 9 ARG HA 1 11 CYS H . . 5.130 3.886 3.854 3.929 . 0 0 "[ . 1 . 2]" 1
196 1 8 THR HA 1 8 THR MG . . 2.950 2.078 2.036 2.141 . 0 0 "[ . 1 . 2]" 1
197 1 8 THR MG 1 11 CYS HB2 . . 4.690 4.698 4.694 4.701 0.011 13 0 "[ . 1 . 2]" 1
198 1 8 THR MG 1 24 SER H . . 4.440 3.840 3.729 3.916 . 0 0 "[ . 1 . 2]" 1
199 1 8 THR MG 1 11 CYS H . . 4.870 4.465 4.370 4.616 . 0 0 "[ . 1 . 2]" 1
200 1 8 THR HB 1 9 ARG H . . 4.080 2.308 2.267 2.497 . 0 0 "[ . 1 . 2]" 1
201 1 8 THR HA 1 26 CYS H . . 3.490 3.493 3.453 3.498 0.008 16 0 "[ . 1 . 2]" 1
202 1 8 THR HA 1 11 CYS H . . 4.180 3.605 3.563 3.637 . 0 0 "[ . 1 . 2]" 1
203 1 8 THR HA 1 26 CYS HB3 . . 3.690 3.602 3.417 3.688 . 0 0 "[ . 1 . 2]" 1
204 1 8 THR HA 1 26 CYS HB2 . . 2.850 2.848 2.820 2.855 0.005 9 0 "[ . 1 . 2]" 1
205 1 8 THR HA 1 25 LYS HA . . 4.640 4.633 4.603 4.643 0.003 9 0 "[ . 1 . 2]" 1
206 1 8 THR HA 1 26 CYS HA . . 5.440 5.299 5.217 5.318 . 0 0 "[ . 1 . 2]" 1
207 1 6 SER HB3 1 7 GLY H . . 4.640 2.945 2.316 3.802 . 0 0 "[ . 1 . 2]" 1
208 1 6 SER HB2 1 7 GLY H . . 4.640 3.129 2.309 3.902 . 0 0 "[ . 1 . 2]" 1
209 1 5 CYS HB2 1 11 CYS HA . . 4.770 4.283 4.176 4.401 . 0 0 "[ . 1 . 2]" 1
210 1 4 LYS HA 1 5 CYS HB3 . . 4.680 4.604 4.557 4.683 0.003 2 0 "[ . 1 . 2]" 1
211 1 5 CYS HB2 1 10 GLN QB . . 3.550 2.120 2.056 2.191 . 0 0 "[ . 1 . 2]" 1
212 1 5 CYS HB3 1 10 GLN QB . . 3.680 2.846 2.702 3.057 . 0 0 "[ . 1 . 2]" 1
213 1 3 ILE HA 1 3 ILE MG . . 2.920 2.327 2.294 2.360 . 0 0 "[ . 1 . 2]" 1
214 1 3 ILE HA 1 3 ILE HG13 . . 3.290 2.355 2.345 2.374 . 0 0 "[ . 1 . 2]" 1
215 1 3 ILE HA 1 4 LYS HB3 . . 4.900 4.577 4.518 4.640 . 0 0 "[ . 1 . 2]" 1
216 1 2 ASP QB 1 3 ILE HA . . 4.620 4.488 4.413 4.610 . 0 0 "[ . 1 . 2]" 1
217 1 3 ILE HB 1 31 CYS HB3 . . 3.210 2.022 1.997 2.218 . 0 0 "[ . 1 . 2]" 1
218 1 2 ASP HA 1 3 ILE HB . . 4.880 4.695 4.634 4.761 . 0 0 "[ . 1 . 2]" 1
219 1 3 ILE HA 1 4 LYS H . . 2.540 2.146 2.141 2.158 . 0 0 "[ . 1 . 2]" 1
220 1 3 ILE H 1 3 ILE HB . . 3.130 2.512 2.504 2.533 . 0 0 "[ . 1 . 2]" 1
221 1 3 ILE MD 1 4 LYS H . . 5.020 5.003 4.977 5.022 0.002 9 0 "[ . 1 . 2]" 1
222 1 3 ILE H 1 3 ILE HG12 . . 4.140 3.932 3.900 3.971 . 0 0 "[ . 1 . 2]" 1
223 1 3 ILE H 1 3 ILE MG . . 4.090 3.779 3.776 3.786 . 0 0 "[ . 1 . 2]" 1
224 1 3 ILE HA 1 3 ILE MD . . 4.140 3.347 3.306 3.379 . 0 0 "[ . 1 . 2]" 1
225 1 3 ILE HG13 1 14 PRO HB3 . . 4.830 4.820 4.789 4.833 0.003 14 0 "[ . 1 . 2]" 1
226 1 3 ILE HG12 1 14 PRO HB3 . . 4.500 3.212 3.176 3.256 . 0 0 "[ . 1 . 2]" 1
227 1 3 ILE HB 1 3 ILE MD . . 3.190 2.137 2.095 2.193 . 0 0 "[ . 1 . 2]" 1
228 1 2 ASP QB 1 3 ILE MD . . 4.270 4.141 3.947 4.276 0.006 7 0 "[ . 1 . 2]" 1
229 1 3 ILE MD 1 31 CYS HB3 . . 4.370 2.503 2.211 2.685 . 0 0 "[ . 1 . 2]" 1
230 1 2 ASP QB 1 30 LYS HB2 . . 3.650 3.626 3.462 3.656 0.006 7 0 "[ . 1 . 2]" 1
231 1 3 ILE HA 1 4 LYS HB2 . . 4.900 4.577 4.516 4.638 . 0 0 "[ . 1 . 2]" 1
232 1 6 SER H 1 6 SER HB2 . . 4.010 2.907 2.498 3.822 . 0 0 "[ . 1 . 2]" 1
233 1 11 CYS H 1 11 CYS HB2 . . 3.180 2.761 2.734 2.794 . 0 0 "[ . 1 . 2]" 1
234 1 23 ASN H 1 23 ASN HB3 . . 3.330 2.930 2.877 2.959 . 0 0 "[ . 1 . 2]" 1
235 1 5 CYS H 1 5 CYS HB3 . . 4.040 3.549 3.513 3.595 . 0 0 "[ . 1 . 2]" 1
236 1 26 CYS H 1 26 CYS HB3 . . 3.520 2.787 2.684 2.806 . 0 0 "[ . 1 . 2]" 1
237 1 27 MET H 1 27 MET ME . . 5.060 4.235 3.502 4.872 . 0 0 "[ . 1 . 2]" 1
238 1 24 SER H 1 24 SER HB3 . . 3.030 2.950 2.923 2.971 . 0 0 "[ . 1 . 2]" 1
239 1 6 SER H 1 6 SER HB3 . . 4.010 3.227 2.570 3.833 . 0 0 "[ . 1 . 2]" 1
240 1 27 MET H 1 27 MET HB3 . . 3.980 3.181 2.971 3.286 . 0 0 "[ . 1 . 2]" 1
241 1 25 LYS H 1 25 LYS HB2 . . 4.000 2.618 2.546 2.837 . 0 0 "[ . 1 . 2]" 1
242 1 16 LYS H 1 16 LYS HB3 . . 3.380 2.990 2.984 2.994 . 0 0 "[ . 1 . 2]" 1
243 1 9 ARG H 1 9 ARG HB2 . . 3.790 3.117 2.359 3.593 . 0 0 "[ . 1 . 2]" 1
244 1 25 LYS H 1 25 LYS HB3 . . 3.820 3.574 3.106 3.684 . 0 0 "[ . 1 . 2]" 1
245 1 17 LYS H 1 17 LYS HB3 . . 3.010 2.817 2.652 2.904 . 0 0 "[ . 1 . 2]" 1
246 1 16 LYS H 1 16 LYS HB2 . . 3.380 2.160 2.148 2.179 . 0 0 "[ . 1 . 2]" 1
247 1 11 CYS H 1 11 CYS HB3 . . 3.250 2.417 2.390 2.439 . 0 0 "[ . 1 . 2]" 1
248 1 18 GLN H 1 18 GLN QB . . 2.780 2.228 2.130 2.595 . 0 0 "[ . 1 . 2]" 1
249 1 33 CYS H 1 33 CYS HB2 . . 3.470 2.222 2.183 2.285 . 0 0 "[ . 1 . 2]" 1
250 1 20 THR H 1 20 THR HA . . 2.830 2.718 2.715 2.720 . 0 0 "[ . 1 . 2]" 1
251 1 15 CYS H 1 15 CYS HB3 . . 3.200 2.532 2.522 2.542 . 0 0 "[ . 1 . 2]" 1
252 1 36 CYS H 1 36 CYS HB2 . . 3.190 2.547 2.518 2.587 . 0 0 "[ . 1 . 2]" 1
253 1 31 CYS H 1 31 CYS HB3 . . 3.270 2.464 2.442 2.514 . 0 0 "[ . 1 . 2]" 1
254 1 22 THR H 1 22 THR HB . . 3.600 3.538 3.524 3.557 . 0 0 "[ . 1 . 2]" 1
255 1 21 CYS H 1 21 CYS HB3 . . 3.780 3.552 3.534 3.574 . 0 0 "[ . 1 . 2]" 1
256 1 23 ASN H 1 23 ASN HB2 . . 3.090 2.209 2.189 2.246 . 0 0 "[ . 1 . 2]" 1
257 1 17 LYS H 1 17 LYS HB2 . . 2.810 2.262 2.198 2.398 . 0 0 "[ . 1 . 2]" 1
258 1 34 TYR H 1 34 TYR HB2 . . 3.260 2.310 2.254 2.344 . 0 0 "[ . 1 . 2]" 1
259 1 4 LYS H 1 4 LYS HB2 . . 3.080 2.616 2.542 2.677 . 0 0 "[ . 1 . 2]" 1
260 1 30 LYS H 1 30 LYS HB3 . . 4.050 3.837 3.825 3.848 . 0 0 "[ . 1 . 2]" 1
261 1 15 CYS H 1 15 CYS HB2 . . 3.610 2.532 2.521 2.544 . 0 0 "[ . 1 . 2]" 1
262 1 36 CYS H 1 36 CYS HB3 . . 3.690 3.634 3.589 3.654 . 0 0 "[ . 1 . 2]" 1
263 1 19 THR HB 1 20 THR H . . 3.940 3.436 3.401 3.455 . 0 0 "[ . 1 . 2]" 1
264 1 3 ILE H 1 3 ILE HG13 . . 4.080 3.118 3.057 3.189 . 0 0 "[ . 1 . 2]" 1
265 1 3 ILE H 1 3 ILE MD . . 3.980 1.979 1.900 2.063 . 0 0 "[ . 1 . 2]" 1
266 1 2 ASP QB 1 3 ILE H . . 3.670 2.952 2.688 3.230 . 0 0 "[ . 1 . 2]" 1
267 1 2 ASP HA 1 3 ILE H . . 3.320 2.206 2.145 2.284 . 0 0 "[ . 1 . 2]" 1
268 1 3 ILE MG 1 4 LYS H . . 3.500 2.647 2.539 2.690 . 0 0 "[ . 1 . 2]" 1
269 1 3 ILE HB 1 4 LYS H . . 4.210 4.198 4.139 4.218 0.008 9 0 "[ . 1 . 2]" 1
270 1 4 LYS HB2 1 5 CYS H . . 4.170 4.097 3.997 4.169 . 0 0 "[ . 1 . 2]" 1
271 1 5 CYS HB3 1 6 SER H . . 4.150 3.504 3.437 3.581 . 0 0 "[ . 1 . 2]" 1
272 1 5 CYS HB2 1 6 SER H . . 3.810 2.018 1.951 2.163 . 0 0 "[ . 1 . 2]" 1
273 1 5 CYS HB2 1 7 GLY H . . 3.600 3.367 3.180 3.493 . 0 0 "[ . 1 . 2]" 1
274 1 6 SER H 1 10 GLN QB . . 4.090 2.802 2.656 2.894 . 0 0 "[ . 1 . 2]" 1
275 1 7 GLY H 1 10 GLN QB . . 4.110 2.672 2.476 2.897 . 0 0 "[ . 1 . 2]" 1
276 1 5 CYS H 1 29 GLY QA . . 3.830 3.021 2.933 3.305 . 0 0 "[ . 1 . 2]" 1
277 1 5 CYS H 1 30 LYS HA . . 3.890 3.892 3.890 3.895 0.005 14 0 "[ . 1 . 2]" 1
278 1 4 LYS HA 1 5 CYS H . . 3.080 2.190 2.170 2.220 . 0 0 "[ . 1 . 2]" 1
279 1 5 CYS H 1 6 SER HA . . 4.680 4.608 4.597 4.626 . 0 0 "[ . 1 . 2]" 1
280 1 5 CYS HA 1 6 SER H . . 3.560 2.612 2.529 2.654 . 0 0 "[ . 1 . 2]" 1
281 1 5 CYS HA 1 7 GLY H . . 4.720 4.689 4.529 4.723 0.003 2 0 "[ . 1 . 2]" 1
282 1 6 SER H 1 7 GLY H . . 3.160 2.117 1.998 2.199 . 0 0 "[ . 1 . 2]" 1
283 1 9 ARG H 1 9 ARG QD . . 4.950 4.014 3.457 4.547 . 0 0 "[ . 1 . 2]" 1
284 1 9 ARG H 1 9 ARG HG2 . . 4.720 3.187 1.994 4.600 . 0 0 "[ . 1 . 2]" 1
285 1 10 GLN H 1 10 GLN HG2 . . 4.010 2.992 2.156 3.999 . 0 0 "[ . 1 . 2]" 1
286 1 8 THR HA 1 10 GLN H . . 4.620 4.412 4.311 4.496 . 0 0 "[ . 1 . 2]" 1
287 1 9 ARG H 1 10 GLN H . . 3.840 2.833 2.810 2.859 . 0 0 "[ . 1 . 2]" 1
288 1 10 GLN H 1 11 CYS H . . 3.490 2.768 2.762 2.774 . 0 0 "[ . 1 . 2]" 1
289 1 11 CYS H 1 12 TRP H . . 3.210 2.382 2.379 2.386 . 0 0 "[ . 1 . 2]" 1
290 1 12 TRP H 1 13 GLY H . . 3.660 2.781 2.778 2.784 . 0 0 "[ . 1 . 2]" 1
291 1 12 TRP H 1 14 PRO HD2 . . 4.100 3.795 3.786 3.802 . 0 0 "[ . 1 . 2]" 1
292 1 10 GLN HA 1 12 TRP H . . 4.670 4.564 4.550 4.577 . 0 0 "[ . 1 . 2]" 1
293 1 9 ARG HA 1 12 TRP H . . 4.020 3.057 3.030 3.082 . 0 0 "[ . 1 . 2]" 1
294 1 8 THR MG 1 12 TRP H . . 4.570 4.367 4.294 4.559 . 0 0 "[ . 1 . 2]" 1
295 1 12 TRP H 1 22 THR MG . . 4.950 4.719 4.655 4.785 . 0 0 "[ . 1 . 2]" 1
296 1 9 ARG HA 1 13 GLY H . . 4.730 4.293 4.276 4.305 . 0 0 "[ . 1 . 2]" 1
297 1 12 TRP HB2 1 13 GLY H . . 3.440 2.659 2.649 2.666 . 0 0 "[ . 1 . 2]" 1
298 1 14 PRO HB2 1 15 CYS H . . 3.470 3.445 3.430 3.462 . 0 0 "[ . 1 . 2]" 1
299 1 3 ILE MD 1 15 CYS H . . 4.690 4.459 4.325 4.635 . 0 0 "[ . 1 . 2]" 1
300 1 3 ILE HB 1 15 CYS H . . 5.500 5.431 5.344 5.501 0.001 16 0 "[ . 1 . 2]" 1
301 1 3 ILE HG12 1 15 CYS H . . 5.500 5.132 4.989 5.297 . 0 0 "[ . 1 . 2]" 1
302 1 14 PRO HG3 1 15 CYS H . . 4.150 3.987 3.972 4.003 . 0 0 "[ . 1 . 2]" 1
303 1 14 PRO HB3 1 15 CYS H . . 4.260 4.205 4.197 4.215 . 0 0 "[ . 1 . 2]" 1
304 1 14 PRO HD2 1 15 CYS H . . 3.720 2.658 2.654 2.661 . 0 0 "[ . 1 . 2]" 1
305 1 15 CYS H 1 22 THR HA . . 5.260 5.231 5.202 5.265 0.005 6 0 "[ . 1 . 2]" 1
306 1 12 TRP HA 1 15 CYS H . . 4.170 3.546 3.535 3.555 . 0 0 "[ . 1 . 2]" 1
307 1 16 LYS H 1 16 LYS HG3 . . 4.690 4.421 4.405 4.450 . 0 0 "[ . 1 . 2]" 1
308 1 16 LYS H 1 16 LYS HG2 . . 4.360 4.052 4.041 4.070 . 0 0 "[ . 1 . 2]" 1
309 1 15 CYS HB3 1 16 LYS H . . 4.120 2.774 2.747 2.824 . 0 0 "[ . 1 . 2]" 1
310 1 15 CYS HB2 1 16 LYS H . . 4.510 3.962 3.945 3.993 . 0 0 "[ . 1 . 2]" 1
311 1 16 LYS H 1 22 THR HA . . 4.280 4.124 4.041 4.243 . 0 0 "[ . 1 . 2]" 1
312 1 16 LYS H 1 17 LYS H . . 3.420 2.608 2.537 2.646 . 0 0 "[ . 1 . 2]" 1
313 1 17 LYS H 1 18 GLN H . . 3.270 2.806 2.703 2.862 . 0 0 "[ . 1 . 2]" 1
314 1 18 GLN H 1 19 THR H . . 3.190 2.494 2.339 2.576 . 0 0 "[ . 1 . 2]" 1
315 1 16 LYS QE 1 17 LYS H . . 4.890 3.940 3.770 4.555 . 0 0 "[ . 1 . 2]" 1
316 1 16 LYS HG2 1 17 LYS H . . 5.100 4.981 4.968 5.011 . 0 0 "[ . 1 . 2]" 1
317 1 16 LYS HD2 1 17 LYS H . . 4.430 4.360 4.331 4.428 . 0 0 "[ . 1 . 2]" 1
318 1 16 LYS HG3 1 17 LYS H . . 5.080 5.122 5.115 5.135 0.055 2 0 "[ . 1 . 2]" 1
319 1 17 LYS HG2 1 18 GLN H . . 5.060 4.666 4.390 5.046 . 0 0 "[ . 1 . 2]" 1
320 1 18 GLN QB 1 19 THR H . . 3.440 2.558 2.454 2.606 . 0 0 "[ . 1 . 2]" 1
321 1 16 LYS HA 1 19 THR H . . 4.100 3.490 3.354 3.562 . 0 0 "[ . 1 . 2]" 1
322 1 17 LYS HA 1 19 THR H . . 5.110 4.869 4.824 4.951 . 0 0 "[ . 1 . 2]" 1
323 1 19 THR H 1 19 THR MG . . 3.330 2.817 2.755 2.911 . 0 0 "[ . 1 . 2]" 1
324 1 16 LYS HD2 1 20 THR H . . 4.440 4.412 4.332 4.442 0.002 20 0 "[ . 1 . 2]" 1
325 1 20 THR H 1 20 THR MG . . 3.280 2.328 2.028 2.632 . 0 0 "[ . 1 . 2]" 1
326 1 16 LYS HG2 1 20 THR H . . 5.500 5.477 5.435 5.497 . 0 0 "[ . 1 . 2]" 1
327 1 16 LYS HA 1 20 THR H . . 4.500 4.551 4.542 4.557 0.057 20 0 "[ . 1 . 2]" 1
328 1 16 LYS HG2 1 21 CYS H . . 5.380 5.216 5.201 5.245 . 0 0 "[ . 1 . 2]" 1
329 1 16 LYS HD2 1 21 CYS H . . 5.500 5.501 5.452 5.506 0.006 14 0 "[ . 1 . 2]" 1
330 1 20 THR MG 1 21 CYS H . . 4.320 4.035 3.812 4.173 . 0 0 "[ . 1 . 2]" 1
331 1 22 THR H 1 22 THR MG . . 3.180 2.781 2.713 2.826 . 0 0 "[ . 1 . 2]" 1
332 1 21 CYS HB3 1 22 THR H . . 4.000 3.926 3.893 3.968 . 0 0 "[ . 1 . 2]" 1
333 1 21 CYS HA 1 22 THR H . . 2.910 2.207 2.191 2.226 . 0 0 "[ . 1 . 2]" 1
334 1 19 THR HA 1 21 CYS H . . 4.080 3.802 3.792 3.816 . 0 0 "[ . 1 . 2]" 1
335 1 21 CYS H 1 21 CYS HB2 . . 3.320 2.292 2.250 2.357 . 0 0 "[ . 1 . 2]" 1
336 1 22 THR H 1 23 ASN H . . 3.250 2.574 2.573 2.576 . 0 0 "[ . 1 . 2]" 1
337 1 23 ASN H 1 24 SER H . . 4.630 4.338 4.335 4.343 . 0 0 "[ . 1 . 2]" 1
338 1 25 LYS H 1 32 LYS H . . 3.760 3.458 3.290 3.512 . 0 0 "[ . 1 . 2]" 1
339 1 22 THR HB 1 23 ASN H . . 4.060 3.700 3.670 3.753 . 0 0 "[ . 1 . 2]" 1
340 1 23 ASN HB2 1 24 SER H . . 4.850 4.569 4.553 4.580 . 0 0 "[ . 1 . 2]" 1
341 1 23 ASN HB3 1 24 SER H . . 4.310 4.241 4.226 4.272 . 0 0 "[ . 1 . 2]" 1
342 1 22 THR MG 1 23 ASN H . . 4.620 4.262 4.239 4.281 . 0 0 "[ . 1 . 2]" 1
343 1 21 CYS HB3 1 23 ASN H . . 4.010 3.323 3.276 3.403 . 0 0 "[ . 1 . 2]" 1
344 1 25 LYS H 1 34 TYR QD . . 4.700 4.169 3.230 4.477 . 0 0 "[ . 1 . 2]" 1
345 1 25 LYS H 1 26 CYS HA . . 5.160 4.661 4.641 4.714 . 0 0 "[ . 1 . 2]" 1
346 1 25 LYS H 1 33 CYS HA . . 5.490 4.311 3.982 4.509 . 0 0 "[ . 1 . 2]" 1
347 1 24 SER HB3 1 25 LYS H . . 3.680 3.284 3.241 3.380 . 0 0 "[ . 1 . 2]" 1
348 1 25 LYS H 1 26 CYS HB2 . . 5.500 5.497 5.460 5.511 0.011 7 0 "[ . 1 . 2]" 1
349 1 8 THR MG 1 25 LYS H . . 5.500 4.969 4.824 5.028 . 0 0 "[ . 1 . 2]" 1
350 1 25 LYS HA 1 26 CYS H . . 3.190 2.140 2.139 2.141 . 0 0 "[ . 1 . 2]" 1
351 1 8 THR MG 1 26 CYS H . . 3.770 3.305 3.068 3.371 . 0 0 "[ . 1 . 2]" 1
352 1 25 LYS HB3 1 26 CYS H . . 4.340 3.643 3.559 4.003 . 0 0 "[ . 1 . 2]" 1
353 1 25 LYS HB2 1 26 CYS H . . 4.690 4.489 4.461 4.533 . 0 0 "[ . 1 . 2]" 1
354 1 25 LYS HA 1 27 MET H . . 5.450 5.417 5.333 5.452 0.002 20 0 "[ . 1 . 2]" 1
355 1 26 CYS HB3 1 27 MET H . . 4.870 4.270 4.250 4.347 . 0 0 "[ . 1 . 2]" 1
356 1 25 LYS HB3 1 27 MET H . . 4.780 4.536 4.433 4.609 . 0 0 "[ . 1 . 2]" 1
357 1 26 CYS HB2 1 27 MET H . . 4.790 4.589 4.574 4.608 . 0 0 "[ . 1 . 2]" 1
358 1 26 CYS HA 1 27 MET H . . 3.520 2.181 2.173 2.199 . 0 0 "[ . 1 . 2]" 1
359 1 27 MET QG 1 28 ASN H . . 5.180 4.101 3.737 4.399 . 0 0 "[ . 1 . 2]" 1
360 1 28 ASN H 1 29 GLY H . . 4.090 2.679 2.636 2.740 . 0 0 "[ . 1 . 2]" 1
361 1 27 MET HB2 1 29 GLY H . . 5.280 5.215 5.146 5.264 . 0 0 "[ . 1 . 2]" 1
362 1 30 LYS H 1 30 LYS HG2 . . 3.870 3.348 3.310 3.452 . 0 0 "[ . 1 . 2]" 1
363 1 28 ASN HB3 1 30 LYS H . . 4.860 4.361 3.645 4.845 . 0 0 "[ . 1 . 2]" 1
364 1 28 ASN HB2 1 30 LYS H . . 4.860 4.090 3.647 4.833 . 0 0 "[ . 1 . 2]" 1
365 1 29 GLY QA 1 30 LYS H . . 3.560 2.829 2.829 2.830 . 0 0 "[ . 1 . 2]" 1
366 1 27 MET HA 1 30 LYS H . . 4.990 4.242 4.204 4.271 . 0 0 "[ . 1 . 2]" 1
367 1 30 LYS H 1 31 CYS HA . . 5.500 4.837 4.809 4.859 . 0 0 "[ . 1 . 2]" 1
368 1 27 MET H 1 30 LYS H . . 3.570 3.290 3.150 3.366 . 0 0 "[ . 1 . 2]" 1
369 1 29 GLY H 1 30 LYS H . . 3.610 2.683 2.640 2.698 . 0 0 "[ . 1 . 2]" 1
370 1 30 LYS HB2 1 31 CYS H . . 3.940 3.774 3.707 3.839 . 0 0 "[ . 1 . 2]" 1
371 1 3 ILE MG 1 31 CYS H . . 4.800 4.747 4.719 4.803 0.003 20 0 "[ . 1 . 2]" 1
372 1 31 CYS HB2 1 32 LYS H . . 4.390 4.276 4.182 4.323 . 0 0 "[ . 1 . 2]" 1
373 1 31 CYS HB3 1 32 LYS H . . 4.660 4.358 4.285 4.412 . 0 0 "[ . 1 . 2]" 1
374 1 31 CYS HA 1 32 LYS H . . 3.540 2.140 2.137 2.145 . 0 0 "[ . 1 . 2]" 1
375 1 32 LYS QD 1 33 CYS H . . 3.870 3.106 2.774 3.871 0.001 19 0 "[ . 1 . 2]" 1
376 1 33 CYS HB3 1 34 TYR H . . 3.810 3.116 2.690 3.390 . 0 0 "[ . 1 . 2]" 1
377 1 33 CYS HA 1 34 TYR H . . 3.320 2.203 2.150 2.315 . 0 0 "[ . 1 . 2]" 1
378 1 34 TYR H 1 34 TYR QD . . 3.890 3.279 2.492 3.569 . 0 0 "[ . 1 . 2]" 1
379 1 34 TYR H 1 35 GLY H . . 3.290 2.317 2.164 2.479 . 0 0 "[ . 1 . 2]" 1
380 1 35 GLY H 1 36 CYS H . . 4.680 4.434 4.167 4.536 . 0 0 "[ . 1 . 2]" 1
381 1 36 CYS H 1 37 VAL H . . 4.500 4.432 4.390 4.492 . 0 0 "[ . 1 . 2]" 1
382 1 34 TYR HB3 1 35 GLY H . . 4.690 3.584 3.470 3.646 . 0 0 "[ . 1 . 2]" 1
383 1 19 THR MG 1 35 GLY H . . 4.570 4.428 4.300 4.571 0.001 2 0 "[ . 1 . 2]" 1
384 1 19 THR MG 1 36 CYS H . . 5.020 4.858 4.673 5.011 . 0 0 "[ . 1 . 2]" 1
385 1 21 CYS HB3 1 36 CYS H . . 4.840 4.459 4.015 4.610 . 0 0 "[ . 1 . 2]" 1
386 1 37 VAL H 1 37 VAL HB . . 3.910 3.748 3.651 3.837 . 0 0 "[ . 1 . 2]" 1
387 1 36 CYS HB2 1 37 VAL H . . 4.600 4.263 4.194 4.294 . 0 0 "[ . 1 . 2]" 1
388 1 36 CYS HB3 1 37 VAL H . . 4.160 3.499 3.403 3.553 . 0 0 "[ . 1 . 2]" 1
389 1 35 GLY HA2 1 36 CYS H . . 3.230 2.444 2.217 2.556 . 0 0 "[ . 1 . 2]" 1
390 1 35 GLY HA3 1 36 CYS H . . 3.090 2.698 2.568 2.998 . 0 0 "[ . 1 . 2]" 1
391 1 36 CYS HA 1 37 VAL H . . 3.350 2.140 2.138 2.143 . 0 0 "[ . 1 . 2]" 1
392 1 4 LYS H 1 4 LYS HB3 . . 3.080 2.454 2.400 2.522 . 0 0 "[ . 1 . 2]" 1
393 1 4 LYS HB3 1 5 CYS H . . 4.170 4.095 4.034 4.157 . 0 0 "[ . 1 . 2]" 1
394 1 9 ARG H 1 9 ARG HB3 . . 3.790 2.549 2.437 2.705 . 0 0 "[ . 1 . 2]" 1
395 1 9 ARG H 1 9 ARG HG3 . . 4.720 3.827 2.184 4.575 . 0 0 "[ . 1 . 2]" 1
396 1 9 ARG HA 1 12 TRP HE1 . . 4.750 4.770 4.768 4.775 0.025 16 0 "[ . 1 . 2]" 1
397 1 12 TRP HA 1 12 TRP HE1 . . 5.050 4.741 4.738 4.743 . 0 0 "[ . 1 . 2]" 1
398 1 8 THR MG 1 12 TRP HE1 . . 3.380 2.079 1.978 2.205 . 0 0 "[ . 1 . 2]" 1
399 1 23 ASN HD22 1 34 TYR HB2 . . 5.190 4.604 4.329 4.669 . 0 0 "[ . 1 . 2]" 1
400 1 23 ASN HD21 1 34 TYR HB2 . . 5.190 2.969 2.683 3.079 . 0 0 "[ . 1 . 2]" 1
401 1 23 ASN HD22 1 34 TYR HB3 . . 5.100 5.091 4.913 5.104 0.004 12 0 "[ . 1 . 2]" 1
402 1 23 ASN HD21 1 34 TYR HB3 . . 5.100 3.650 3.591 3.668 . 0 0 "[ . 1 . 2]" 1
403 1 30 LYS H 1 30 LYS HG3 . . 3.870 3.021 2.763 3.352 . 0 0 "[ . 1 . 2]" 1
404 1 30 LYS H 1 30 LYS HB2 . . 3.240 2.804 2.730 2.822 . 0 0 "[ . 1 . 2]" 1
405 1 3 ILE HB 1 31 CYS H . . 4.070 3.990 3.951 4.069 . 0 0 "[ . 1 . 2]" 1
406 1 30 LYS HB3 1 31 CYS H . . 3.600 2.872 2.689 2.967 . 0 0 "[ . 1 . 2]" 1
407 1 32 LYS H 1 32 LYS QD . . 4.690 4.421 4.134 4.558 . 0 0 "[ . 1 . 2]" 1
408 1 32 LYS H 1 32 LYS HB3 . . 3.450 2.564 2.465 2.791 . 0 0 "[ . 1 . 2]" 1
409 1 32 LYS H 1 32 LYS HB2 . . 3.450 3.097 2.764 3.246 . 0 0 "[ . 1 . 2]" 1
410 1 24 SER HB2 1 32 LYS H . . 5.210 5.175 5.044 5.214 0.004 7 0 "[ . 1 . 2]" 1
411 1 18 GLN HE21 1 19 THR MG . . 5.360 4.200 3.468 5.048 . 0 0 "[ . 1 . 2]" 1
412 1 18 GLN HE22 1 19 THR MG . . 5.360 4.959 4.479 5.328 . 0 0 "[ . 1 . 2]" 1
413 1 15 CYS HA 1 18 GLN H . . 4.270 3.669 3.646 3.681 . 0 0 "[ . 1 . 2]" 1
414 1 17 LYS HB2 1 18 GLN H . . 3.820 3.618 3.465 3.742 . 0 0 "[ . 1 . 2]" 1
415 1 16 LYS H 1 19 THR H . . 4.580 4.592 4.528 4.626 0.046 10 0 "[ . 1 . 2]" 1
416 1 17 LYS H 1 17 LYS HG3 . . 4.550 4.477 4.425 4.514 . 0 0 "[ . 1 . 2]" 1
417 1 12 TRP HB3 1 12 TRP HE3 . . 3.940 3.014 3.010 3.018 . 0 0 "[ . 1 . 2]" 1
418 1 12 TRP HB2 1 12 TRP HE3 . . 3.840 2.878 2.875 2.882 . 0 0 "[ . 1 . 2]" 1
419 1 11 CYS HB3 1 12 TRP HD1 . . 3.410 3.062 3.040 3.099 . 0 0 "[ . 1 . 2]" 1
420 1 12 TRP HB2 1 12 TRP HD1 . . 3.810 3.653 3.650 3.656 . 0 0 "[ . 1 . 2]" 1
421 1 12 TRP HD1 1 22 THR HB . . 3.700 3.595 3.511 3.655 . 0 0 "[ . 1 . 2]" 1
422 1 12 TRP HA 1 12 TRP HD1 . . 2.800 2.305 2.303 2.307 . 0 0 "[ . 1 . 2]" 1
423 1 8 THR MG 1 12 TRP HD1 . . 3.670 3.595 3.522 3.667 . 0 0 "[ . 1 . 2]" 1
424 1 12 TRP HD1 1 22 THR MG . . 4.210 4.210 4.203 4.215 0.005 20 0 "[ . 1 . 2]" 1
425 1 9 ARG HA 1 12 TRP HD1 . . 4.370 4.336 4.321 4.349 . 0 0 "[ . 1 . 2]" 1
426 1 8 THR MG 1 12 TRP HZ2 . . 4.560 2.223 2.166 2.450 . 0 0 "[ . 1 . 2]" 1
427 1 12 TRP HD1 1 15 CYS HB3 . . 4.580 3.798 3.788 3.810 . 0 0 "[ . 1 . 2]" 1
428 1 34 TYR HA 1 34 TYR QD . . 3.290 2.208 1.993 2.960 . 0 0 "[ . 1 . 2]" 1
429 1 33 CYS HA 1 34 TYR QD . . 4.820 4.450 3.086 4.802 . 0 0 "[ . 1 . 2]" 1
430 1 24 SER H 1 34 TYR QD . . 4.740 4.060 3.788 4.762 0.022 10 0 "[ . 1 . 2]" 1
431 1 25 LYS H 1 34 TYR QE . . 4.250 3.534 2.509 4.080 . 0 0 "[ . 1 . 2]" 1
432 1 34 TYR HA 1 34 TYR QE . . 4.510 4.287 4.214 4.519 0.009 10 0 "[ . 1 . 2]" 1
433 1 25 LYS HB3 1 34 TYR QE . . 4.420 4.172 3.056 4.425 0.005 2 0 "[ . 1 . 2]" 1
434 1 25 LYS HB2 1 34 TYR QE . . 3.400 2.810 1.997 3.176 . 0 0 "[ . 1 . 2]" 1
435 1 25 LYS QE 1 34 TYR QE . . 4.780 4.199 3.108 4.782 0.002 11 0 "[ . 1 . 2]" 1
436 1 2 ASP QB 1 30 LYS QG . . 4.090 3.780 3.531 3.965 . 0 0 "[ . 1 . 2]" 1
437 1 3 ILE HA 1 4 LYS QB . . 4.260 4.077 4.075 4.078 . 0 0 "[ . 1 . 2]" 1
438 1 3 ILE MG 1 4 LYS QB . . 4.080 3.798 3.715 3.869 . 0 0 "[ . 1 . 2]" 1
439 1 6 SER H 1 10 GLN QE . . 4.750 3.735 1.895 4.595 . 0 0 "[ . 1 . 2]" 1
440 1 6 SER QB 1 7 GLY H . . 4.060 2.443 2.279 3.323 . 0 0 "[ . 1 . 2]" 1
441 1 7 GLY H 1 10 GLN QG . . 3.930 2.780 2.202 3.808 . 0 0 "[ . 1 . 2]" 1
442 1 7 GLY QA 1 26 CYS HB3 . . 4.550 4.092 3.766 4.330 . 0 0 "[ . 1 . 2]" 1
443 1 9 ARG H 1 9 ARG QB . . 3.210 2.397 2.220 2.548 . 0 0 "[ . 1 . 2]" 1
444 1 9 ARG H 1 9 ARG QG . . 3.990 2.907 1.979 4.001 0.011 15 0 "[ . 1 . 2]" 1
445 1 9 ARG HA 1 9 ARG QG . . 3.590 3.018 2.400 3.381 . 0 0 "[ . 1 . 2]" 1
446 1 9 ARG QB 1 9 ARG QD . . 3.330 2.157 1.968 2.676 . 0 0 "[ . 1 . 2]" 1
447 1 9 ARG QB 1 10 GLN H . . 3.640 2.975 2.500 3.379 . 0 0 "[ . 1 . 2]" 1
448 1 9 ARG QB 1 10 GLN HA . . 4.490 4.191 3.975 4.269 . 0 0 "[ . 1 . 2]" 1
449 1 9 ARG QB 1 11 CYS H . . 5.170 4.690 4.542 4.795 . 0 0 "[ . 1 . 2]" 1
450 1 9 ARG QG 1 10 GLN H . . 4.840 2.706 1.951 4.031 . 0 0 "[ . 1 . 2]" 1
451 1 9 ARG QG 1 10 GLN HA . . 4.430 3.493 3.323 4.375 . 0 0 "[ . 1 . 2]" 1
452 1 9 ARG QG 1 10 GLN QG . . 5.180 3.500 2.364 5.009 . 0 0 "[ . 1 . 2]" 1
453 1 10 GLN H 1 10 GLN QG . . 3.460 2.632 2.136 3.436 . 0 0 "[ . 1 . 2]" 1
454 1 10 GLN HA 1 10 GLN QG . . 2.790 2.456 2.194 2.785 . 0 0 "[ . 1 . 2]" 1
455 1 10 GLN HA 1 10 GLN QE . . 4.340 4.051 3.616 4.316 . 0 0 "[ . 1 . 2]" 1
456 1 10 GLN QG 1 11 CYS H . . 4.820 4.357 3.985 4.668 . 0 0 "[ . 1 . 2]" 1
457 1 17 LYS H 1 17 LYS QD . . 4.040 3.822 3.650 4.037 . 0 0 "[ . 1 . 2]" 1
458 1 17 LYS HA 1 17 LYS QD . . 4.150 2.211 2.014 2.413 . 0 0 "[ . 1 . 2]" 1
459 1 18 GLN H 1 18 GLN QG . . 3.530 2.853 2.125 3.046 . 0 0 "[ . 1 . 2]" 1
460 1 18 GLN HA 1 18 GLN QG . . 3.170 2.358 2.137 2.692 . 0 0 "[ . 1 . 2]" 1
461 1 18 GLN QG 1 19 THR H . . 4.690 4.244 3.718 4.336 . 0 0 "[ . 1 . 2]" 1
462 1 18 GLN QG 1 19 THR MG . . 4.350 4.236 4.126 4.308 . 0 0 "[ . 1 . 2]" 1
463 1 18 GLN QE 1 19 THR MG . . 4.680 3.972 3.378 4.603 . 0 0 "[ . 1 . 2]" 1
464 1 23 ASN HA 1 23 ASN QD . . 3.980 3.628 3.470 3.726 . 0 0 "[ . 1 . 2]" 1
465 1 23 ASN HB3 1 23 ASN QD . . 3.360 2.126 2.101 2.206 . 0 0 "[ . 1 . 2]" 1
466 1 23 ASN QD 1 24 SER H . . 4.540 4.254 3.929 4.422 . 0 0 "[ . 1 . 2]" 1
467 1 23 ASN QD 1 34 TYR HB2 . . 4.410 2.935 2.658 3.038 . 0 0 "[ . 1 . 2]" 1
468 1 23 ASN QD 1 34 TYR HB3 . . 4.370 3.573 3.507 3.590 . 0 0 "[ . 1 . 2]" 1
469 1 23 ASN QD 1 37 VAL QG . . 5.270 4.977 4.788 5.271 0.001 16 0 "[ . 1 . 2]" 1
470 1 24 SER HA 1 25 LYS QG . . 5.340 4.320 3.949 5.331 . 0 0 "[ . 1 . 2]" 1
471 1 25 LYS H 1 32 LYS QB . . 4.740 3.820 3.632 3.920 . 0 0 "[ . 1 . 2]" 1
472 1 25 LYS QG 1 26 CYS H . . 4.330 3.899 3.026 4.327 . 0 0 "[ . 1 . 2]" 1
473 1 25 LYS QG 1 34 TYR QE . . 4.530 2.547 1.997 3.967 . 0 0 "[ . 1 . 2]" 1
474 1 28 ASN HA 1 28 ASN QB . . 2.550 2.391 2.304 2.479 . 0 0 "[ . 1 . 2]" 1
475 1 28 ASN HA 1 28 ASN QD . . 4.550 3.476 2.152 4.149 . 0 0 "[ . 1 . 2]" 1
476 1 28 ASN QB 1 30 LYS H . . 4.200 3.577 3.544 3.660 . 0 0 "[ . 1 . 2]" 1
477 1 29 GLY QA 1 30 LYS QG . . 4.420 3.558 3.542 3.602 . 0 0 "[ . 1 . 2]" 1
478 1 30 LYS HA 1 30 LYS QG . . 3.050 2.507 2.411 2.551 . 0 0 "[ . 1 . 2]" 1
479 1 32 LYS H 1 32 LYS QG . . 5.000 4.047 3.980 4.203 . 0 0 "[ . 1 . 2]" 1
480 1 32 LYS HA 1 32 LYS QG . . 3.640 2.894 2.221 3.124 . 0 0 "[ . 1 . 2]" 1
481 1 32 LYS QG 1 33 CYS H . . 4.390 3.785 3.468 3.894 . 0 0 "[ . 1 . 2]" 1
482 1 32 LYS QG 1 34 TYR QE . . 4.620 4.020 3.494 4.626 0.006 17 0 "[ . 1 . 2]" 1
483 1 34 TYR HA 1 37 VAL QG . . 5.120 4.901 4.693 5.079 . 0 0 "[ . 1 . 2]" 1
484 1 34 TYR HB2 1 37 VAL QG . . 4.920 4.869 4.646 4.923 0.003 10 0 "[ . 1 . 2]" 1
485 1 34 TYR HB3 1 37 VAL QG . . 4.160 3.800 3.513 3.920 . 0 0 "[ . 1 . 2]" 1
486 1 37 VAL H 1 37 VAL QG . . 3.660 2.016 1.931 2.160 . 0 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 12
_Distance_constraint_stats_list.Viol_count 225
_Distance_constraint_stats_list.Viol_total 1556.251
_Distance_constraint_stats_list.Viol_max 0.602
_Distance_constraint_stats_list.Viol_rms 0.2420
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3242
_Distance_constraint_stats_list.Viol_average_violations_only 0.3458
_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 5 CYS 23.154 0.602 9 20 [*****-**+***********]
1 11 CYS 16.123 0.602 20 20 [***************-***+]
1 15 CYS 19.092 0.602 9 20 [********+*********-*]
1 21 CYS 19.444 0.602 16 20 [*******-*******+****]
1 26 CYS 23.154 0.602 9 20 [*****-**+***********]
1 31 CYS 16.123 0.602 20 20 [***************-***+]
1 33 CYS 19.092 0.602 9 20 [********+*********-*]
1 36 CYS 19.444 0.602 16 20 [*******-*******+****]
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 5 CYS SG 1 26 CYS SG . . 1.980 2.005 1.980 2.043 0.063 19 0 "[ . 1 . 2]" 2
2 1 5 CYS SG 1 26 CYS CB . . 2.900 3.479 3.430 3.500 0.600 10 20 [*********+*********-] 2
3 1 5 CYS CB 1 26 CYS SG . . 2.900 3.454 3.357 3.502 0.602 9 17 "[ ***-**+*** *******]" 2
4 1 11 CYS SG 1 31 CYS SG . . 1.980 1.980 1.978 1.981 0.001 16 0 "[ . 1 . 2]" 2
5 1 11 CYS SG 1 31 CYS CB . . 2.900 3.108 3.043 3.183 0.283 10 0 "[ . 1 . 2]" 2
6 1 11 CYS CB 1 31 CYS SG . . 2.900 3.498 3.466 3.502 0.602 20 20 [***************-***+] 2
7 1 15 CYS SG 1 33 CYS SG . . 1.980 2.076 2.018 2.115 0.135 17 0 "[ . 1 . 2]" 2
8 1 15 CYS SG 1 33 CYS CB . . 2.900 3.501 3.500 3.502 0.602 9 20 [********+*********-*] 2
9 1 15 CYS CB 1 33 CYS SG . . 2.900 3.158 3.104 3.215 0.315 5 0 "[ . 1 . 2]" 2
10 1 21 CYS SG 1 36 CYS SG . . 1.980 2.016 1.993 2.047 0.067 8 0 "[ . 1 . 2]" 2
11 1 21 CYS SG 1 36 CYS CB . . 2.900 3.235 3.214 3.256 0.356 14 0 "[ . 1 . 2]" 2
12 1 21 CYS CB 1 36 CYS SG . . 2.900 3.500 3.499 3.502 0.602 16 20 [*******-*******+****] 2
stop_
save_
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