NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582178 |
2ru0   |
11537 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ru0
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 393
_Distance_constraint_stats_list.Viol_count 536
_Distance_constraint_stats_list.Viol_total 146.772
_Distance_constraint_stats_list.Viol_max 0.569
_Distance_constraint_stats_list.Viol_rms 0.0089
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0137
_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 1 GLY 0.608 0.569 2 1 "[ + . 1 . 2]"
1 2 PHE 0.742 0.569 2 1 "[ + . 1 . 2]"
1 3 GLY 0.038 0.019 2 0 "[ . 1 . 2]"
1 4 CYS 0.014 0.013 7 0 "[ . 1 . 2]"
1 5 PRO 0.420 0.025 15 0 "[ . 1 . 2]"
1 6 TRP 1.767 0.087 18 0 "[ . 1 . 2]"
1 7 ASN 2.264 0.088 4 0 "[ . 1 . 2]"
1 8 ALA 0.843 0.088 4 0 "[ . 1 . 2]"
1 9 TYR 0.018 0.006 18 0 "[ . 1 . 2]"
1 10 GLU 0.377 0.026 18 0 "[ . 1 . 2]"
1 11 CYS 0.189 0.020 19 0 "[ . 1 . 2]"
1 12 ASP 0.107 0.013 18 0 "[ . 1 . 2]"
1 13 ARG 0.205 0.026 18 0 "[ . 1 . 2]"
1 14 HIS 0.004 0.004 13 0 "[ . 1 . 2]"
1 15 CYS 1.599 0.077 8 0 "[ . 1 . 2]"
1 16 VAL 1.850 0.077 8 0 "[ . 1 . 2]"
1 17 SER 0.057 0.006 12 0 "[ . 1 . 2]"
1 18 LYS 0.046 0.003 17 0 "[ . 1 . 2]"
1 19 GLY 0.037 0.006 12 0 "[ . 1 . 2]"
1 20 TYR 0.164 0.026 19 0 "[ . 1 . 2]"
1 21 THR 0.162 0.026 19 0 "[ . 1 . 2]"
1 22 GLY 0.047 0.011 19 0 "[ . 1 . 2]"
1 23 GLY 0.060 0.010 19 0 "[ . 1 . 2]"
1 24 ASN 0.920 0.044 12 0 "[ . 1 . 2]"
1 25 CYS 0.516 0.057 14 0 "[ . 1 . 2]"
1 26 ARG 0.272 0.054 14 0 "[ . 1 . 2]"
1 27 GLY 0.064 0.039 14 0 "[ . 1 . 2]"
1 28 LYS 0.445 0.057 14 0 "[ . 1 . 2]"
1 29 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 THR 0.032 0.014 20 0 "[ . 1 . 2]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 HIS 0.180 0.022 12 0 "[ . 1 . 2]"
1 35 CYS 0.108 0.008 18 0 "[ . 1 . 2]"
1 36 TYR 0.335 0.018 13 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 21 THR H 1 21 THR MG . . 3.980 2.443 2.112 3.766 . 0 0 "[ . 1 . 2]" 1
2 1 20 TYR H 1 20 TYR HB3 . . 4.140 3.584 3.577 3.607 . 0 0 "[ . 1 . 2]" 1
3 1 20 TYR H 1 20 TYR HB2 . . 3.230 2.630 2.381 2.699 . 0 0 "[ . 1 . 2]" 1
4 1 18 LYS H 1 19 GLY H . . 3.270 2.600 2.531 2.751 . 0 0 "[ . 1 . 2]" 1
5 1 19 GLY H 1 20 TYR H . . 3.220 2.350 2.028 2.493 . 0 0 "[ . 1 . 2]" 1
6 1 33 CYS H 1 33 CYS HB2 . . 3.640 2.184 2.113 2.359 . 0 0 "[ . 1 . 2]" 1
7 1 33 CYS H 1 33 CYS HB3 . . 3.640 3.137 2.801 3.338 . 0 0 "[ . 1 . 2]" 1
8 1 25 CYS HA 1 33 CYS HA . . 3.850 1.987 1.966 1.999 . 0 0 "[ . 1 . 2]" 1
9 1 35 CYS H 1 35 CYS HB2 . . 3.300 2.371 2.291 2.433 . 0 0 "[ . 1 . 2]" 1
10 1 35 CYS H 1 35 CYS HB3 . . 3.780 3.612 3.542 3.651 . 0 0 "[ . 1 . 2]" 1
11 1 18 LYS H 1 18 LYS QE . . 5.500 4.337 4.141 4.409 . 0 0 "[ . 1 . 2]" 1
12 1 26 ARG H 1 26 ARG HD2 . . 5.500 4.996 4.583 5.554 0.054 14 0 "[ . 1 . 2]" 1
13 1 26 ARG H 1 26 ARG HD3 . . 5.500 4.840 4.351 5.522 0.022 14 0 "[ . 1 . 2]" 1
14 1 15 CYS H 1 15 CYS QB . . 2.960 2.393 2.182 2.459 . 0 0 "[ . 1 . 2]" 1
15 1 16 VAL H 1 16 VAL HB . . 2.840 2.594 2.547 2.631 . 0 0 "[ . 1 . 2]" 1
16 1 16 VAL H 1 16 VAL MG1 . . 3.870 3.765 3.764 3.766 . 0 0 "[ . 1 . 2]" 1
17 1 16 VAL H 1 16 VAL MG2 . . 2.930 2.159 2.039 2.271 . 0 0 "[ . 1 . 2]" 1
18 1 8 ALA H 1 8 ALA MB . . 2.860 2.166 2.056 2.296 . 0 0 "[ . 1 . 2]" 1
19 1 7 ASN H 1 7 ASN HB2 . . 3.630 2.184 2.178 2.187 . 0 0 "[ . 1 . 2]" 1
20 1 7 ASN H 1 7 ASN HB3 . . 3.760 3.387 3.373 3.411 . 0 0 "[ . 1 . 2]" 1
21 1 9 TYR H 1 9 TYR HB3 . . 3.340 3.225 3.060 3.338 . 0 0 "[ . 1 . 2]" 1
22 1 9 TYR H 1 9 TYR HB2 . . 2.960 2.080 2.065 2.124 . 0 0 "[ . 1 . 2]" 1
23 1 12 ASP H 1 13 ARG H . . 3.310 2.749 2.621 2.838 . 0 0 "[ . 1 . 2]" 1
24 1 13 ARG H 1 14 HIS H . . 3.530 2.688 2.651 2.756 . 0 0 "[ . 1 . 2]" 1
25 1 17 SER H 1 17 SER QB . . 2.930 2.302 2.108 2.898 . 0 0 "[ . 1 . 2]" 1
26 1 14 HIS H 1 14 HIS HB3 . . 3.050 2.503 2.443 2.554 . 0 0 "[ . 1 . 2]" 1
27 1 14 HIS H 1 14 HIS HB2 . . 3.180 2.557 2.506 2.624 . 0 0 "[ . 1 . 2]" 1
28 1 4 CYS H 1 4 CYS HB2 . . 4.070 3.114 3.107 3.132 . 0 0 "[ . 1 . 2]" 1
29 1 4 CYS H 1 4 CYS HB3 . . 4.070 3.748 3.712 3.761 . 0 0 "[ . 1 . 2]" 1
30 1 10 GLU H 1 10 GLU QB . . 2.860 2.206 2.070 2.252 . 0 0 "[ . 1 . 2]" 1
31 1 10 GLU H 1 10 GLU HG3 . . 4.810 4.403 4.266 4.636 . 0 0 "[ . 1 . 2]" 1
32 1 10 GLU H 1 10 GLU HG2 . . 4.810 4.535 3.982 4.626 . 0 0 "[ . 1 . 2]" 1
33 1 13 ARG H 1 13 ARG HG3 . . 3.670 2.929 2.609 3.355 . 0 0 "[ . 1 . 2]" 1
34 1 13 ARG H 1 13 ARG HG2 . . 3.670 2.917 2.545 3.447 . 0 0 "[ . 1 . 2]" 1
35 1 13 ARG H 1 13 ARG QB . . 2.900 2.337 2.239 2.434 . 0 0 "[ . 1 . 2]" 1
36 1 12 ASP HB2 1 13 ARG H . . 3.950 3.763 3.708 3.807 . 0 0 "[ . 1 . 2]" 1
37 1 12 ASP H 1 12 ASP HB2 . . 2.960 2.794 2.721 2.860 . 0 0 "[ . 1 . 2]" 1
38 1 12 ASP H 1 12 ASP HB3 . . 2.950 2.328 2.277 2.392 . 0 0 "[ . 1 . 2]" 1
39 1 28 LYS H 1 28 LYS HB2 . . 3.720 3.582 3.576 3.592 . 0 0 "[ . 1 . 2]" 1
40 1 28 LYS H 1 28 LYS HB3 . . 3.720 2.701 2.579 2.807 . 0 0 "[ . 1 . 2]" 1
41 1 28 LYS H 1 28 LYS QD . . 5.150 2.176 1.919 3.050 . 0 0 "[ . 1 . 2]" 1
42 1 28 LYS H 1 28 LYS HG3 . . 4.790 3.611 3.511 3.643 . 0 0 "[ . 1 . 2]" 1
43 1 28 LYS H 1 28 LYS QE . . 5.420 4.092 3.794 4.687 . 0 0 "[ . 1 . 2]" 1
44 1 28 LYS H 1 28 LYS HG2 . . 4.790 2.266 1.956 2.359 . 0 0 "[ . 1 . 2]" 1
45 1 23 GLY HA2 1 24 ASN HD21 . . 4.710 4.394 4.320 4.528 . 0 0 "[ . 1 . 2]" 1
46 1 23 GLY HA2 1 36 TYR QD . . 4.900 3.983 3.113 4.852 . 0 0 "[ . 1 . 2]" 1
47 1 23 GLY HA2 1 24 ASN HD22 . . 4.910 4.516 4.390 4.764 . 0 0 "[ . 1 . 2]" 1
48 1 2 PHE HA 1 2 PHE HD1 . . 4.120 3.848 2.009 4.202 0.082 2 0 "[ . 1 . 2]" 1
49 1 24 ASN HB3 1 24 ASN HD21 . . 3.110 2.698 2.657 2.741 . 0 0 "[ . 1 . 2]" 1
50 1 26 ARG H 1 32 THR H . . 5.300 2.768 2.536 3.176 . 0 0 "[ . 1 . 2]" 1
51 1 29 ILE HB 1 29 ILE MD . . 3.410 2.284 2.050 2.456 . 0 0 "[ . 1 . 2]" 1
52 1 5 PRO HD3 1 6 TRP HE1 . . 5.500 5.448 5.432 5.460 . 0 0 "[ . 1 . 2]" 1
53 1 5 PRO HD2 1 6 TRP HE1 . . 5.240 4.928 4.922 4.947 . 0 0 "[ . 1 . 2]" 1
54 1 5 PRO HG3 1 6 TRP HE1 . . 4.700 3.338 3.315 3.347 . 0 0 "[ . 1 . 2]" 1
55 1 5 PRO HG2 1 6 TRP HE1 . . 4.900 2.885 2.863 2.897 . 0 0 "[ . 1 . 2]" 1
56 1 23 GLY HA2 1 24 ASN H . . 3.080 2.152 2.138 2.203 . 0 0 "[ . 1 . 2]" 1
57 1 24 ASN H 1 35 CYS HA . . 4.230 3.187 2.914 3.402 . 0 0 "[ . 1 . 2]" 1
58 1 7 ASN HA 1 8 ALA H . . 2.980 2.792 2.326 3.016 0.036 12 0 "[ . 1 . 2]" 1
59 1 7 ASN HA 1 9 TYR H . . 4.780 3.305 3.239 3.381 . 0 0 "[ . 1 . 2]" 1
60 1 35 CYS HA 1 36 TYR H . . 2.980 2.170 2.147 2.239 . 0 0 "[ . 1 . 2]" 1
61 1 24 ASN HA 1 25 CYS H . . 3.520 2.302 2.174 2.408 . 0 0 "[ . 1 . 2]" 1
62 1 20 TYR HA 1 21 THR H . . 3.310 2.474 2.364 2.642 . 0 0 "[ . 1 . 2]" 1
63 1 32 THR HA 1 33 CYS H . . 3.030 2.274 2.217 2.466 . 0 0 "[ . 1 . 2]" 1
64 1 4 CYS HA 1 7 ASN H . . 4.890 4.820 4.789 4.872 . 0 0 "[ . 1 . 2]" 1
65 1 6 TRP HB2 1 7 ASN H . . 4.720 3.388 3.338 3.413 . 0 0 "[ . 1 . 2]" 1
66 1 32 THR HB 1 33 CYS H . . 4.790 3.829 3.750 3.956 . 0 0 "[ . 1 . 2]" 1
67 1 20 TYR HB3 1 21 THR H . . 3.060 2.322 1.949 2.553 . 0 0 "[ . 1 . 2]" 1
68 1 24 ASN H 1 34 HIS HB3 . . 4.620 4.292 4.129 4.490 . 0 0 "[ . 1 . 2]" 1
69 1 24 ASN H 1 34 HIS HB2 . . 5.500 5.501 5.469 5.522 0.022 12 0 "[ . 1 . 2]" 1
70 1 15 CYS QB 1 24 ASN H . . 5.410 5.238 4.904 5.402 . 0 0 "[ . 1 . 2]" 1
71 1 15 CYS QB 1 21 THR H . . 5.140 4.762 4.351 5.105 . 0 0 "[ . 1 . 2]" 1
72 1 20 TYR HB2 1 21 THR H . . 3.730 3.382 3.092 3.573 . 0 0 "[ . 1 . 2]" 1
73 1 32 THR MG 1 33 CYS H . . 3.650 2.220 2.007 3.270 . 0 0 "[ . 1 . 2]" 1
74 1 21 THR H 1 35 CYS HB3 . . 5.500 5.424 4.964 5.506 0.006 17 0 "[ . 1 . 2]" 1
75 1 8 ALA MB 1 25 CYS H . . 4.600 4.008 3.504 4.480 . 0 0 "[ . 1 . 2]" 1
76 1 25 CYS H 1 26 ARG QG . . 5.130 4.364 3.997 5.160 0.030 18 0 "[ . 1 . 2]" 1
77 1 7 ASN H 1 10 GLU QB . . 5.500 5.482 5.191 5.525 0.025 16 0 "[ . 1 . 2]" 1
78 1 13 ARG H 1 16 VAL HB . . 4.790 4.691 4.552 4.743 . 0 0 "[ . 1 . 2]" 1
79 1 10 GLU QB 1 13 ARG H . . 5.390 5.362 5.249 5.397 0.007 20 0 "[ . 1 . 2]" 1
80 1 15 CYS QB 1 16 VAL H . . 3.170 2.761 2.611 2.921 . 0 0 "[ . 1 . 2]" 1
81 1 12 ASP HB3 1 13 ARG H . . 3.220 2.310 2.224 2.376 . 0 0 "[ . 1 . 2]" 1
82 1 24 ASN HB2 1 25 CYS H . . 3.890 3.488 3.227 3.870 . 0 0 "[ . 1 . 2]" 1
83 1 24 ASN HB3 1 25 CYS H . . 3.220 2.846 2.615 3.231 0.011 12 0 "[ . 1 . 2]" 1
84 1 6 TRP HB3 1 7 ASN H . . 4.310 4.205 4.182 4.215 . 0 0 "[ . 1 . 2]" 1
85 1 9 TYR HA 1 13 ARG H . . 4.700 3.608 3.265 3.910 . 0 0 "[ . 1 . 2]" 1
86 1 12 ASP HA 1 23 GLY H . . 3.210 2.000 1.947 2.058 . 0 0 "[ . 1 . 2]" 1
87 1 22 GLY HA3 1 23 GLY H . . 3.100 2.951 2.874 3.005 . 0 0 "[ . 1 . 2]" 1
88 1 2 PHE HA 1 3 GLY H . . 3.470 2.849 2.376 3.489 0.019 2 0 "[ . 1 . 2]" 1
89 1 14 HIS HB3 1 15 CYS H . . 3.380 2.585 2.538 2.672 . 0 0 "[ . 1 . 2]" 1
90 1 11 CYS HB2 1 12 ASP H . . 3.970 3.779 3.703 3.890 . 0 0 "[ . 1 . 2]" 1
91 1 4 CYS H 1 7 ASN HA . . 5.380 4.476 4.468 4.495 . 0 0 "[ . 1 . 2]" 1
92 1 7 ASN HA 1 10 GLU H . . 5.500 3.925 3.789 4.122 . 0 0 "[ . 1 . 2]" 1
93 1 12 ASP HB3 1 23 GLY H . . 4.910 4.883 4.810 4.920 0.010 19 0 "[ . 1 . 2]" 1
94 1 15 CYS QB 1 23 GLY H . . 4.290 2.154 1.962 2.301 . 0 0 "[ . 1 . 2]" 1
95 1 18 LYS QB 1 19 GLY H . . 4.850 2.703 2.639 2.742 . 0 0 "[ . 1 . 2]" 1
96 1 19 GLY H 1 20 TYR HB2 . . 5.100 4.226 4.021 4.301 . 0 0 "[ . 1 . 2]" 1
97 1 16 VAL MG2 1 23 GLY H . . 4.530 3.443 3.369 3.566 . 0 0 "[ . 1 . 2]" 1
98 1 16 VAL MG1 1 17 SER H . . 3.950 3.684 3.625 3.754 . 0 0 "[ . 1 . 2]" 1
99 1 16 VAL MG2 1 17 SER H . . 4.100 3.947 3.910 4.009 . 0 0 "[ . 1 . 2]" 1
100 1 15 CYS H 1 16 VAL MG2 . . 4.530 3.680 3.607 3.768 . 0 0 "[ . 1 . 2]" 1
101 1 15 CYS H 1 16 VAL MG1 . . 5.500 5.572 5.570 5.577 0.077 8 0 "[ . 1 . 2]" 1
102 1 14 HIS H 1 16 VAL MG2 . . 4.840 4.234 4.159 4.446 . 0 0 "[ . 1 . 2]" 1
103 1 13 ARG H 1 16 VAL MG2 . . 5.310 3.473 3.300 3.668 . 0 0 "[ . 1 . 2]" 1
104 1 35 CYS HB2 1 36 TYR H . . 4.510 4.250 4.125 4.345 . 0 0 "[ . 1 . 2]" 1
105 1 35 CYS HB3 1 36 TYR H . . 3.520 3.208 2.922 3.338 . 0 0 "[ . 1 . 2]" 1
106 1 20 TYR HB2 1 36 TYR H . . 4.580 4.471 4.030 4.582 0.002 15 0 "[ . 1 . 2]" 1
107 1 16 VAL HB 1 17 SER H . . 3.320 2.915 2.875 3.052 . 0 0 "[ . 1 . 2]" 1
108 1 26 ARG HB3 1 27 GLY H . . 3.820 2.303 1.965 3.421 . 0 0 "[ . 1 . 2]" 1
109 1 9 TYR H 1 10 GLU QB . . 4.610 4.456 4.355 4.508 . 0 0 "[ . 1 . 2]" 1
110 1 16 VAL H 1 20 TYR HB2 . . 5.350 5.022 4.860 5.303 . 0 0 "[ . 1 . 2]" 1
111 1 14 HIS H 1 15 CYS QB . . 5.020 4.807 4.474 4.910 . 0 0 "[ . 1 . 2]" 1
112 1 7 ASN HB3 1 8 ALA H . . 4.600 4.201 4.176 4.244 . 0 0 "[ . 1 . 2]" 1
113 1 11 CYS HB3 1 12 ASP H . . 3.300 2.998 2.874 3.090 . 0 0 "[ . 1 . 2]" 1
114 1 15 CYS QB 1 36 TYR H . . 4.400 4.312 3.895 4.410 0.010 13 0 "[ . 1 . 2]" 1
115 1 3 GLY H 1 5 PRO HD2 . . 5.500 4.448 4.167 4.852 . 0 0 "[ . 1 . 2]" 1
116 1 26 ARG HB2 1 27 GLY H . . 3.820 3.171 1.914 3.680 . 0 0 "[ . 1 . 2]" 1
117 1 15 CYS QB 1 20 TYR H . . 4.430 3.884 3.680 4.430 0.000 10 0 "[ . 1 . 2]" 1
118 1 10 GLU H 1 11 CYS HB3 . . 5.310 5.254 5.123 5.313 0.003 17 0 "[ . 1 . 2]" 1
119 1 5 PRO HD2 1 6 TRP HH2 . . 5.500 5.519 5.512 5.525 0.025 15 0 "[ . 1 . 2]" 1
120 1 6 TRP HH2 1 7 ASN HB3 . . 5.500 5.482 5.468 5.504 0.004 9 0 "[ . 1 . 2]" 1
121 1 6 TRP HH2 1 7 ASN HB2 . . 5.310 4.147 4.135 4.164 . 0 0 "[ . 1 . 2]" 1
122 1 14 HIS HB2 1 15 CYS H . . 4.070 3.899 3.852 3.967 . 0 0 "[ . 1 . 2]" 1
123 1 10 GLU H 1 11 CYS HB2 . . 5.090 4.798 4.591 5.045 . 0 0 "[ . 1 . 2]" 1
124 1 9 TYR HB3 1 10 GLU H . . 3.930 3.137 2.930 3.291 . 0 0 "[ . 1 . 2]" 1
125 1 9 TYR HB2 1 10 GLU H . . 3.620 3.443 3.316 3.610 . 0 0 "[ . 1 . 2]" 1
126 1 4 CYS H 1 7 ASN HB2 . . 3.660 2.978 2.957 3.020 . 0 0 "[ . 1 . 2]" 1
127 1 24 ASN HB3 1 36 TYR QE . . 4.080 3.651 3.465 4.080 0.000 9 0 "[ . 1 . 2]" 1
128 1 20 TYR H 1 35 CYS HB3 . . 5.500 5.487 5.353 5.508 0.008 18 0 "[ . 1 . 2]" 1
129 1 18 LYS QB 1 20 TYR H . . 4.850 3.063 2.887 3.159 . 0 0 "[ . 1 . 2]" 1
130 1 15 CYS QB 1 20 TYR QD . . 4.660 2.693 2.214 3.692 . 0 0 "[ . 1 . 2]" 1
131 1 18 LYS QB 1 20 TYR QD . . 4.420 2.596 2.331 2.788 . 0 0 "[ . 1 . 2]" 1
132 1 20 TYR QD 1 35 CYS HB2 . . 5.500 4.471 4.181 4.682 . 0 0 "[ . 1 . 2]" 1
133 1 8 ALA MB 1 24 ASN HD21 . . 4.240 4.246 4.239 4.258 0.018 12 0 "[ . 1 . 2]" 1
134 1 2 PHE HD1 1 10 GLU HG2 . . 5.500 4.104 2.022 5.502 0.002 10 0 "[ . 1 . 2]" 1
135 1 2 PHE HD1 1 10 GLU HG3 . . 5.500 4.482 2.158 5.501 0.001 7 0 "[ . 1 . 2]" 1
136 1 16 VAL MG2 1 24 ASN HD21 . . 5.500 5.508 5.404 5.544 0.044 12 0 "[ . 1 . 2]" 1
137 1 36 TYR HA 1 36 TYR QD . . 4.540 3.205 2.473 3.734 . 0 0 "[ . 1 . 2]" 1
138 1 1 GLY QA 1 2 PHE HD1 . . 4.690 4.118 3.021 5.259 0.569 2 1 "[ + . 1 . 2]" 1
139 1 14 HIS HD2 1 15 CYS HA . . 4.190 3.384 3.113 3.937 . 0 0 "[ . 1 . 2]" 1
140 1 23 GLY HA3 1 24 ASN HD22 . . 5.500 5.164 5.058 5.334 . 0 0 "[ . 1 . 2]" 1
141 1 22 GLY HA2 1 24 ASN HD22 . . 5.020 4.562 4.354 4.736 . 0 0 "[ . 1 . 2]" 1
142 1 22 GLY HA3 1 24 ASN HD22 . . 3.950 3.134 2.881 3.306 . 0 0 "[ . 1 . 2]" 1
143 1 14 HIS HB3 1 14 HIS HD2 . . 3.490 2.841 2.726 2.941 . 0 0 "[ . 1 . 2]" 1
144 1 18 LYS QE 1 20 TYR QE . . 5.320 4.122 3.789 4.972 . 0 0 "[ . 1 . 2]" 1
145 1 18 LYS QB 1 20 TYR QE . . 3.420 2.922 2.427 3.421 0.001 11 0 "[ . 1 . 2]" 1
146 1 14 HIS HD2 1 15 CYS QB . . 4.900 4.082 3.471 4.268 . 0 0 "[ . 1 . 2]" 1
147 1 20 TYR QE 1 35 CYS HB3 . . 4.960 4.493 4.198 4.746 . 0 0 "[ . 1 . 2]" 1
148 1 18 LYS QG 1 20 TYR QE . . 3.950 3.486 2.969 3.938 . 0 0 "[ . 1 . 2]" 1
149 1 21 THR MG 1 24 ASN HD22 . . 4.050 4.002 3.770 4.063 0.013 19 0 "[ . 1 . 2]" 1
150 1 24 ASN HD22 1 36 TYR H . . 5.500 5.510 5.502 5.518 0.018 13 0 "[ . 1 . 2]" 1
151 1 24 ASN HD22 1 36 TYR QE . . 4.660 4.660 4.624 4.667 0.007 17 0 "[ . 1 . 2]" 1
152 1 22 GLY H 1 24 ASN HD22 . . 5.260 5.081 4.895 5.221 . 0 0 "[ . 1 . 2]" 1
153 1 14 HIS HD2 1 15 CYS H . . 4.010 3.700 3.491 3.968 . 0 0 "[ . 1 . 2]" 1
154 1 24 ASN H 1 24 ASN HD22 . . 4.360 3.911 3.753 3.969 . 0 0 "[ . 1 . 2]" 1
155 1 12 ASP H 1 24 ASN HD21 . . 4.720 4.669 4.563 4.733 0.013 18 0 "[ . 1 . 2]" 1
156 1 20 TYR H 1 20 TYR QE . . 4.720 4.106 3.961 4.560 . 0 0 "[ . 1 . 2]" 1
157 1 20 TYR H 1 20 TYR QD . . 3.680 2.573 2.266 2.900 . 0 0 "[ . 1 . 2]" 1
158 1 24 ASN H 1 36 TYR H . . 5.250 4.094 3.854 4.285 . 0 0 "[ . 1 . 2]" 1
159 1 24 ASN H 1 24 ASN HD21 . . 4.730 3.449 3.298 3.506 . 0 0 "[ . 1 . 2]" 1
160 1 24 ASN H 1 36 TYR QD . . 5.040 3.273 2.569 3.962 . 0 0 "[ . 1 . 2]" 1
161 1 21 THR H 1 36 TYR H . . 4.830 4.485 3.893 4.765 . 0 0 "[ . 1 . 2]" 1
162 1 21 THR H 1 22 GLY H . . 3.140 2.638 2.476 2.746 . 0 0 "[ . 1 . 2]" 1
163 1 20 TYR QD 1 21 THR H . . 4.320 3.855 3.405 3.976 . 0 0 "[ . 1 . 2]" 1
164 1 24 ASN H 1 34 HIS H . . 3.730 3.245 3.095 3.502 . 0 0 "[ . 1 . 2]" 1
165 1 33 CYS H 1 34 HIS H . . 4.880 4.603 4.584 4.611 . 0 0 "[ . 1 . 2]" 1
166 1 24 ASN H 1 25 CYS H . . 4.770 4.490 4.447 4.527 . 0 0 "[ . 1 . 2]" 1
167 1 32 THR H 1 33 CYS H . . 5.150 4.406 4.291 4.482 . 0 0 "[ . 1 . 2]" 1
168 1 34 HIS H 1 35 CYS H . . 4.910 4.242 4.146 4.334 . 0 0 "[ . 1 . 2]" 1
169 1 23 GLY H 1 24 ASN H . . 4.940 4.386 4.244 4.457 . 0 0 "[ . 1 . 2]" 1
170 1 16 VAL H 1 17 SER H . . 3.220 2.751 2.662 2.776 . 0 0 "[ . 1 . 2]" 1
171 1 15 CYS H 1 16 VAL H . . 3.260 2.255 2.241 2.288 . 0 0 "[ . 1 . 2]" 1
172 1 27 GLY H 1 28 LYS H . . 4.870 3.078 2.870 3.328 . 0 0 "[ . 1 . 2]" 1
173 1 7 ASN H 1 8 ALA H . . 4.060 3.123 2.750 3.912 . 0 0 "[ . 1 . 2]" 1
174 1 2 PHE H 1 3 GLY H . . 3.700 2.553 1.898 3.690 . 0 0 "[ . 1 . 2]" 1
175 1 9 TYR H 1 10 GLU H . . 3.300 2.717 2.621 2.761 . 0 0 "[ . 1 . 2]" 1
176 1 6 TRP H 1 7 ASN H . . 3.490 1.899 1.895 1.906 . 0 0 "[ . 1 . 2]" 1
177 1 2 PHE H 1 2 PHE HD1 . . 4.130 2.990 2.144 4.137 0.007 19 0 "[ . 1 . 2]" 1
178 1 16 VAL H 1 18 LYS H . . 4.850 4.277 4.232 4.336 . 0 0 "[ . 1 . 2]" 1
179 1 11 CYS H 1 13 ARG H . . 4.950 4.664 4.503 4.825 . 0 0 "[ . 1 . 2]" 1
180 1 9 TYR H 1 11 CYS H . . 5.170 4.617 4.415 4.833 . 0 0 "[ . 1 . 2]" 1
181 1 11 CYS H 1 12 ASP H . . 3.290 2.567 2.458 2.652 . 0 0 "[ . 1 . 2]" 1
182 1 14 HIS H 1 14 HIS HD2 . . 5.080 5.059 4.978 5.084 0.004 13 0 "[ . 1 . 2]" 1
183 1 20 TYR QD 1 36 TYR H . . 5.500 5.116 4.815 5.266 . 0 0 "[ . 1 . 2]" 1
184 1 36 TYR H 1 36 TYR QD . . 3.760 2.517 2.114 3.090 . 0 0 "[ . 1 . 2]" 1
185 1 17 SER H 1 18 LYS H . . 3.410 2.449 2.359 2.515 . 0 0 "[ . 1 . 2]" 1
186 1 22 GLY H 1 36 TYR H . . 3.700 3.378 2.615 3.687 . 0 0 "[ . 1 . 2]" 1
187 1 23 GLY H 1 24 ASN HD22 . . 4.310 4.228 4.056 4.319 0.009 12 0 "[ . 1 . 2]" 1
188 1 3 GLY H 1 4 CYS H . . 4.300 4.144 4.043 4.313 0.013 7 0 "[ . 1 . 2]" 1
189 1 5 PRO HD2 1 6 TRP HZ2 . . 5.020 5.021 5.014 5.029 0.009 19 0 "[ . 1 . 2]" 1
190 1 6 TRP HE3 1 7 ASN H . . 5.500 2.489 2.436 2.518 . 0 0 "[ . 1 . 2]" 1
191 1 20 TYR H 1 21 THR H . . 5.000 4.609 4.528 4.643 . 0 0 "[ . 1 . 2]" 1
192 1 12 ASP H 1 23 GLY H . . 5.500 4.548 4.448 4.661 . 0 0 "[ . 1 . 2]" 1
193 1 14 HIS H 1 23 GLY H . . 5.500 4.264 4.018 4.587 . 0 0 "[ . 1 . 2]" 1
194 1 19 GLY H 1 20 TYR QD . . 4.760 3.923 3.473 4.298 . 0 0 "[ . 1 . 2]" 1
195 1 23 GLY HA3 1 24 ASN HD21 . . 4.970 4.692 4.634 4.790 . 0 0 "[ . 1 . 2]" 1
196 1 12 ASP HB2 1 24 ASN HD21 . . 3.360 2.817 2.660 2.968 . 0 0 "[ . 1 . 2]" 1
197 1 10 GLU H 1 12 ASP H . . 4.720 3.726 3.653 3.826 . 0 0 "[ . 1 . 2]" 1
198 1 4 CYS H 1 7 ASN H . . 5.040 2.404 2.385 2.441 . 0 0 "[ . 1 . 2]" 1
199 1 6 TRP HH2 1 7 ASN H . . 5.500 5.306 5.280 5.321 . 0 0 "[ . 1 . 2]" 1
200 1 25 CYS HA 1 34 HIS H . . 4.660 3.167 2.615 3.388 . 0 0 "[ . 1 . 2]" 1
201 1 25 CYS HA 1 26 ARG H . . 3.270 2.276 2.151 2.408 . 0 0 "[ . 1 . 2]" 1
202 1 33 CYS HA 1 34 HIS H . . 3.180 2.287 2.239 2.323 . 0 0 "[ . 1 . 2]" 1
203 1 21 THR H 1 21 THR HB . . 3.630 2.477 2.438 2.555 . 0 0 "[ . 1 . 2]" 1
204 1 15 CYS QB 1 35 CYS HA . . 4.140 3.797 3.484 4.021 . 0 0 "[ . 1 . 2]" 1
205 1 25 CYS HA 1 28 LYS QD . . 5.170 3.939 3.632 4.059 . 0 0 "[ . 1 . 2]" 1
206 1 25 CYS HA 1 26 ARG QG . . 4.720 3.712 3.234 4.045 . 0 0 "[ . 1 . 2]" 1
207 1 32 THR MG 1 33 CYS HA . . 4.770 3.987 3.882 4.184 . 0 0 "[ . 1 . 2]" 1
208 1 7 ASN HA 1 8 ALA MB . . 4.730 4.431 4.166 4.565 . 0 0 "[ . 1 . 2]" 1
209 1 32 THR HA 1 33 CYS HA . . 4.530 4.338 4.330 4.345 . 0 0 "[ . 1 . 2]" 1
210 1 12 ASP HA 1 23 GLY HA2 . . 4.370 4.066 4.019 4.144 . 0 0 "[ . 1 . 2]" 1
211 1 16 VAL MG2 1 22 GLY HA3 . . 3.430 2.463 2.377 2.722 . 0 0 "[ . 1 . 2]" 1
212 1 16 VAL MG1 1 17 SER HA . . 3.830 3.603 3.510 3.700 . 0 0 "[ . 1 . 2]" 1
213 1 18 LYS HA 1 18 LYS QG . . 3.920 2.148 2.142 2.166 . 0 0 "[ . 1 . 2]" 1
214 1 21 THR HA 1 21 THR MG . . 3.290 3.077 2.364 3.205 . 0 0 "[ . 1 . 2]" 1
215 1 32 THR HA 1 32 THR MG . . 3.240 2.374 2.191 3.203 . 0 0 "[ . 1 . 2]" 1
216 1 16 VAL HA 1 16 VAL MG2 . . 2.950 2.342 2.299 2.402 . 0 0 "[ . 1 . 2]" 1
217 1 16 VAL MG1 1 17 SER QB . . 4.580 4.381 4.293 4.502 . 0 0 "[ . 1 . 2]" 1
218 1 28 LYS HA 1 29 ILE MG . . 4.850 4.100 3.952 4.172 . 0 0 "[ . 1 . 2]" 1
219 1 12 ASP HA 1 16 VAL MG2 . . 4.470 3.583 3.430 3.672 . 0 0 "[ . 1 . 2]" 1
220 1 15 CYS HA 1 18 LYS QG . . 4.420 4.031 3.888 4.137 . 0 0 "[ . 1 . 2]" 1
221 1 3 GLY HA2 1 10 GLU QB . . 4.630 4.203 3.497 4.446 . 0 0 "[ . 1 . 2]" 1
222 1 15 CYS QB 1 16 VAL HA . . 4.880 3.878 3.811 3.908 . 0 0 "[ . 1 . 2]" 1
223 1 16 VAL HA 1 20 TYR HB2 . . 4.620 4.526 4.418 4.623 0.003 13 0 "[ . 1 . 2]" 1
224 1 13 ARG HA 1 16 VAL HB . . 3.310 1.997 1.980 2.062 . 0 0 "[ . 1 . 2]" 1
225 1 20 TYR HB3 1 35 CYS HB3 . . 3.970 3.372 3.175 3.624 . 0 0 "[ . 1 . 2]" 1
226 1 3 GLY HA3 1 10 GLU QB . . 4.630 2.676 2.044 2.945 . 0 0 "[ . 1 . 2]" 1
227 1 17 SER QB 1 18 LYS QG . . 5.140 4.312 3.993 4.700 . 0 0 "[ . 1 . 2]" 1
228 1 28 LYS HA 1 29 ILE QG . . 5.500 4.631 4.559 4.875 . 0 0 "[ . 1 . 2]" 1
229 1 9 TYR HA 1 12 ASP HB2 . . 3.710 3.545 3.301 3.716 0.006 18 0 "[ . 1 . 2]" 1
230 1 9 TYR HA 1 12 ASP HB3 . . 3.890 2.338 2.132 2.495 . 0 0 "[ . 1 . 2]" 1
231 1 6 TRP HA 1 7 ASN HB2 . . 5.500 5.567 5.557 5.587 0.087 18 0 "[ . 1 . 2]" 1
232 1 15 CYS HA 1 18 LYS HA . . 5.410 5.229 5.122 5.360 . 0 0 "[ . 1 . 2]" 1
233 1 16 VAL HA 1 22 GLY HA3 . . 4.710 4.495 4.312 4.710 . 11 0 "[ . 1 . 2]" 1
234 1 13 ARG HA 1 13 ARG QD . . 3.680 3.219 2.613 3.562 . 0 0 "[ . 1 . 2]" 1
235 1 15 CYS QB 1 22 GLY HA2 . . 3.580 2.066 1.980 2.234 . 0 0 "[ . 1 . 2]" 1
236 1 10 GLU HA 1 10 GLU HG2 . . 3.850 3.566 2.558 3.834 . 0 0 "[ . 1 . 2]" 1
237 1 10 GLU HA 1 10 GLU HG3 . . 3.850 3.192 2.186 3.656 . 0 0 "[ . 1 . 2]" 1
238 1 15 CYS HA 1 18 LYS QB . . 4.660 2.603 2.532 2.744 . 0 0 "[ . 1 . 2]" 1
239 1 15 CYS HA 1 20 TYR HB2 . . 4.560 4.148 3.870 4.480 . 0 0 "[ . 1 . 2]" 1
240 1 8 ALA MB 1 9 TYR HB2 . . 4.640 4.352 4.230 4.453 . 0 0 "[ . 1 . 2]" 1
241 1 13 ARG QB 1 13 ARG QD . . 3.400 2.073 1.964 2.387 . 0 0 "[ . 1 . 2]" 1
242 1 7 ASN HB2 1 10 GLU QB . . 4.370 4.246 3.748 4.376 0.006 12 0 "[ . 1 . 2]" 1
243 1 7 ASN HB3 1 10 GLU QB . . 4.730 2.725 2.270 2.835 . 0 0 "[ . 1 . 2]" 1
244 1 12 ASP HB3 1 16 VAL MG2 . . 5.310 3.951 3.731 4.121 . 0 0 "[ . 1 . 2]" 1
245 1 12 ASP HB2 1 16 VAL MG2 . . 4.910 4.288 4.082 4.399 . 0 0 "[ . 1 . 2]" 1
246 1 13 ARG QD 1 16 VAL MG2 . . 5.200 4.332 3.517 4.932 . 0 0 "[ . 1 . 2]" 1
247 1 16 VAL MG2 1 21 THR MG . . 4.590 4.534 4.242 4.599 0.009 18 0 "[ . 1 . 2]" 1
248 1 13 ARG QD 1 16 VAL MG1 . . 5.290 4.194 3.254 5.282 . 0 0 "[ . 1 . 2]" 1
249 1 28 LYS QE 1 29 ILE MG . . 5.500 5.074 4.103 5.398 . 0 0 "[ . 1 . 2]" 1
250 1 15 CYS QB 1 16 VAL MG1 . . 5.390 5.206 5.160 5.231 . 0 0 "[ . 1 . 2]" 1
251 1 15 CYS QB 1 16 VAL MG2 . . 4.070 3.402 3.294 3.504 . 0 0 "[ . 1 . 2]" 1
252 1 32 THR MG 1 34 HIS HB2 . . 3.980 3.876 3.287 3.994 0.014 20 0 "[ . 1 . 2]" 1
253 1 32 THR MG 1 33 CYS HB3 . . 5.170 4.243 3.834 5.090 . 0 0 "[ . 1 . 2]" 1
254 1 16 VAL HA 1 16 VAL MG1 . . 3.160 2.341 2.292 2.400 . 0 0 "[ . 1 . 2]" 1
255 1 13 ARG HA 1 16 VAL MG1 . . 4.210 3.430 3.381 3.517 . 0 0 "[ . 1 . 2]" 1
256 1 13 ARG HA 1 16 VAL MG2 . . 3.550 2.048 1.968 2.550 . 0 0 "[ . 1 . 2]" 1
257 1 16 VAL MG1 1 22 GLY HA2 . . 4.700 4.544 4.427 4.711 0.011 19 0 "[ . 1 . 2]" 1
258 1 16 VAL MG2 1 22 GLY HA2 . . 3.270 1.994 1.963 2.173 . 0 0 "[ . 1 . 2]" 1
259 1 32 THR MG 1 34 HIS HB3 . . 5.500 5.345 4.761 5.502 0.002 14 0 "[ . 1 . 2]" 1
260 1 32 THR MG 1 33 CYS HB2 . . 5.170 3.903 3.612 4.947 . 0 0 "[ . 1 . 2]" 1
261 1 20 TYR HB3 1 21 THR MG . . 5.130 3.568 3.216 5.156 0.026 19 0 "[ . 1 . 2]" 1
262 1 21 THR MG 1 22 GLY HA2 . . 5.500 4.131 4.008 4.573 . 0 0 "[ . 1 . 2]" 1
263 1 21 THR MG 1 22 GLY HA3 . . 4.640 3.387 3.260 3.499 . 0 0 "[ . 1 . 2]" 1
264 1 5 PRO HB2 1 6 TRP HB3 . . 4.400 4.225 4.217 4.239 . 0 0 "[ . 1 . 2]" 1
265 1 5 PRO HG2 1 6 TRP HB3 . . 4.750 4.447 4.438 4.460 . 0 0 "[ . 1 . 2]" 1
266 1 8 ALA MB 1 11 CYS HB3 . . 4.450 4.291 3.991 4.458 0.008 9 0 "[ . 1 . 2]" 1
267 1 13 ARG QD 1 16 VAL HB . . 4.400 3.990 3.200 4.414 0.014 19 0 "[ . 1 . 2]" 1
268 1 26 ARG QG 1 34 HIS HB3 . . 4.710 4.459 3.505 4.723 0.013 19 0 "[ . 1 . 2]" 1
269 1 8 ALA MB 1 11 CYS HB2 . . 5.500 4.833 4.445 5.248 . 0 0 "[ . 1 . 2]" 1
270 1 10 GLU HA 1 13 ARG QB . . 3.980 3.511 3.119 4.006 0.026 18 0 "[ . 1 . 2]" 1
271 1 18 LYS HA 1 18 LYS HD2 . . 4.250 3.589 3.229 3.788 . 0 0 "[ . 1 . 2]" 1
272 1 8 ALA MB 1 9 TYR HA . . 4.330 3.806 3.750 3.873 . 0 0 "[ . 1 . 2]" 1
273 1 18 LYS HA 1 18 LYS HD3 . . 4.250 3.829 3.646 3.883 . 0 0 "[ . 1 . 2]" 1
274 1 15 CYS QB 1 20 TYR HB2 . . 5.210 2.152 1.977 2.883 . 0 0 "[ . 1 . 2]" 1
275 1 15 CYS QB 1 16 VAL HB . . 5.430 5.054 4.932 5.101 . 0 0 "[ . 1 . 2]" 1
276 1 15 CYS QB 1 18 LYS QB . . 5.250 3.715 3.543 4.229 . 0 0 "[ . 1 . 2]" 1
277 1 8 ALA HA 1 11 CYS HB3 . . 3.770 3.644 3.411 3.780 0.010 12 0 "[ . 1 . 2]" 1
278 1 34 HIS H 1 34 HIS HB3 . . 3.950 3.140 2.917 3.252 . 0 0 "[ . 1 . 2]" 1
279 1 27 GLY QA 1 28 LYS H . . 3.450 2.738 2.635 2.816 . 0 0 "[ . 1 . 2]" 1
280 1 1 GLY QA 1 2 PHE H . . 2.880 2.265 2.117 2.560 . 0 0 "[ . 1 . 2]" 1
281 1 20 TYR HB3 1 36 TYR H . . 3.880 3.725 3.500 3.881 0.001 16 0 "[ . 1 . 2]" 1
282 1 1 GLY QA 1 3 GLY H . . 4.070 3.587 3.090 4.048 . 0 0 "[ . 1 . 2]" 1
283 1 22 GLY HA2 1 23 GLY H . . 3.470 2.253 2.220 2.304 . 0 0 "[ . 1 . 2]" 1
284 1 32 THR H 1 32 THR HB . . 3.490 2.873 2.700 3.306 . 0 0 "[ . 1 . 2]" 1
285 1 27 GLY H 1 28 LYS HA . . 4.950 4.730 4.669 4.887 . 0 0 "[ . 1 . 2]" 1
286 1 9 TYR HA 1 12 ASP H . . 3.800 3.521 3.357 3.685 . 0 0 "[ . 1 . 2]" 1
287 1 15 CYS H 1 16 VAL HA . . 4.940 4.883 4.866 4.927 . 0 0 "[ . 1 . 2]" 1
288 1 17 SER HA 1 19 GLY H . . 4.350 4.352 4.348 4.356 0.006 12 0 "[ . 1 . 2]" 1
289 1 16 VAL HA 1 19 GLY H . . 4.100 3.621 3.477 3.842 . 0 0 "[ . 1 . 2]" 1
290 1 20 TYR HA 1 20 TYR QD . . 3.890 2.685 2.411 2.916 . 0 0 "[ . 1 . 2]" 1
291 1 15 CYS HA 1 20 TYR H . . 4.710 4.684 4.518 4.715 0.005 12 0 "[ . 1 . 2]" 1
292 1 21 THR HB 1 22 GLY H . . 4.090 3.779 2.516 4.049 . 0 0 "[ . 1 . 2]" 1
293 1 16 VAL HA 1 18 LYS H . . 4.480 4.406 4.309 4.483 0.003 17 0 "[ . 1 . 2]" 1
294 1 17 SER QB 1 18 LYS H . . 4.160 2.808 2.607 3.327 . 0 0 "[ . 1 . 2]" 1
295 1 8 ALA HA 1 11 CYS H . . 4.000 3.353 3.139 3.565 . 0 0 "[ . 1 . 2]" 1
296 1 15 CYS HA 1 18 LYS H . . 3.940 3.075 3.036 3.170 . 0 0 "[ . 1 . 2]" 1
297 1 15 CYS HA 1 20 TYR QD . . 3.640 3.372 3.172 3.645 0.005 19 0 "[ . 1 . 2]" 1
298 1 23 GLY HA3 1 36 TYR H . . 5.320 5.086 4.832 5.300 . 0 0 "[ . 1 . 2]" 1
299 1 11 CYS H 1 11 CYS HB2 . . 3.590 2.241 2.166 2.365 . 0 0 "[ . 1 . 2]" 1
300 1 20 TYR HB3 1 22 GLY H . . 3.780 2.923 2.859 3.021 . 0 0 "[ . 1 . 2]" 1
301 1 6 TRP H 1 6 TRP HB3 . . 4.000 3.497 3.485 3.519 . 0 0 "[ . 1 . 2]" 1
302 1 5 PRO HD2 1 6 TRP H . . 4.040 2.709 2.695 2.716 . 0 0 "[ . 1 . 2]" 1
303 1 5 PRO HD3 1 6 TRP H . . 3.860 3.855 3.850 3.858 . 0 0 "[ . 1 . 2]" 1
304 1 11 CYS H 1 11 CYS HB3 . . 3.460 2.877 2.754 2.969 . 0 0 "[ . 1 . 2]" 1
305 1 11 CYS H 1 12 ASP HB3 . . 4.730 4.651 4.568 4.737 0.007 18 0 "[ . 1 . 2]" 1
306 1 11 CYS HB3 1 24 ASN HD21 . . 4.530 4.536 4.528 4.550 0.020 19 0 "[ . 1 . 2]" 1
307 1 24 ASN HB2 1 36 TYR QD . . 4.910 3.949 3.679 4.311 . 0 0 "[ . 1 . 2]" 1
308 1 24 ASN HB2 1 36 TYR QE . . 3.780 2.035 1.993 2.627 . 0 0 "[ . 1 . 2]" 1
309 1 4 CYS H 1 7 ASN HB3 . . 3.910 3.609 3.561 3.708 . 0 0 "[ . 1 . 2]" 1
310 1 7 ASN HB3 1 10 GLU H . . 4.180 3.528 3.069 3.675 . 0 0 "[ . 1 . 2]" 1
311 1 15 CYS H 1 18 LYS QE . . 4.910 4.892 4.555 4.913 0.003 18 0 "[ . 1 . 2]" 1
312 1 26 ARG HD3 1 27 GLY H . . 4.860 4.307 3.550 4.880 0.020 18 0 "[ . 1 . 2]" 1
313 1 34 HIS HB2 1 35 CYS H . . 5.060 4.203 4.098 4.402 . 0 0 "[ . 1 . 2]" 1
314 1 12 ASP HB2 1 23 GLY H . . 4.330 4.282 4.159 4.335 0.005 4 0 "[ . 1 . 2]" 1
315 1 13 ARG QB 1 14 HIS H . . 3.730 3.118 2.841 3.630 . 0 0 "[ . 1 . 2]" 1
316 1 8 ALA MB 1 12 ASP H . . 4.720 4.312 4.181 4.494 . 0 0 "[ . 1 . 2]" 1
317 1 32 THR H 1 32 THR MG . . 4.220 3.782 2.470 3.999 . 0 0 "[ . 1 . 2]" 1
318 1 21 THR MG 1 22 GLY H . . 4.310 2.370 2.038 3.474 . 0 0 "[ . 1 . 2]" 1
319 1 18 LYS H 1 18 LYS QG . . 4.200 3.341 3.233 3.441 . 0 0 "[ . 1 . 2]" 1
320 1 20 TYR QD 1 35 CYS HB3 . . 4.130 3.455 3.131 3.623 . 0 0 "[ . 1 . 2]" 1
321 1 18 LYS QG 1 20 TYR QD . . 4.300 4.118 3.824 4.293 . 0 0 "[ . 1 . 2]" 1
322 1 21 THR MG 1 36 TYR QD . . 4.040 3.507 2.884 4.044 0.004 6 0 "[ . 1 . 2]" 1
323 1 13 ARG HA 1 17 SER H . . 4.530 4.029 3.739 4.270 . 0 0 "[ . 1 . 2]" 1
324 1 23 GLY HA2 1 36 TYR H . . 3.730 3.467 3.238 3.655 . 0 0 "[ . 1 . 2]" 1
325 1 10 GLU HA 1 13 ARG H . . 4.050 3.940 3.862 4.056 0.006 12 0 "[ . 1 . 2]" 1
326 1 12 ASP HA 1 15 CYS H . . 4.020 3.778 3.584 3.872 . 0 0 "[ . 1 . 2]" 1
327 1 13 ARG HA 1 16 VAL H . . 3.580 3.112 3.071 3.283 . 0 0 "[ . 1 . 2]" 1
328 1 35 CYS HA 1 36 TYR QD . . 4.250 3.406 3.027 4.253 0.003 13 0 "[ . 1 . 2]" 1
329 1 26 ARG QG 1 27 GLY H . . 4.290 3.949 3.444 4.108 . 0 0 "[ . 1 . 2]" 1
330 1 26 ARG HD2 1 27 GLY H . . 4.860 3.584 2.683 4.899 0.039 14 0 "[ . 1 . 2]" 1
331 1 15 CYS HA 1 35 CYS HB3 . . 5.500 5.077 4.529 5.468 . 0 0 "[ . 1 . 2]" 1
332 1 23 GLY HA3 1 35 CYS HB3 . . 5.500 4.866 4.544 5.173 . 0 0 "[ . 1 . 2]" 1
333 1 1 GLY QA 1 2 PHE HA . . 4.140 3.971 3.931 4.135 . 0 0 "[ . 1 . 2]" 1
334 1 12 ASP HA 1 22 GLY HA2 . . 4.390 3.484 3.300 3.648 . 0 0 "[ . 1 . 2]" 1
335 1 8 ALA HA 1 11 CYS HB2 . . 4.440 3.643 3.220 4.155 . 0 0 "[ . 1 . 2]" 1
336 1 12 ASP HA 1 22 GLY HA3 . . 4.090 3.339 3.035 3.471 . 0 0 "[ . 1 . 2]" 1
337 1 15 CYS HA 1 22 GLY HA2 . . 4.720 4.695 4.638 4.729 0.009 8 0 "[ . 1 . 2]" 1
338 1 22 GLY HA2 1 23 GLY HA3 . . 5.200 4.386 4.377 4.394 . 0 0 "[ . 1 . 2]" 1
339 1 22 GLY HA3 1 23 GLY HA3 . . 5.080 4.974 4.930 5.007 . 0 0 "[ . 1 . 2]" 1
340 1 23 GLY HA3 1 35 CYS HA . . 3.770 3.443 3.262 3.598 . 0 0 "[ . 1 . 2]" 1
341 1 9 TYR H 1 12 ASP HB3 . . 5.010 4.674 4.350 4.889 . 0 0 "[ . 1 . 2]" 1
342 1 7 ASN HB2 1 8 ALA H . . 4.550 4.303 4.127 4.638 0.088 4 0 "[ . 1 . 2]" 1
343 1 13 ARG QB 1 16 VAL H . . 5.120 4.715 4.641 4.916 . 0 0 "[ . 1 . 2]" 1
344 1 15 CYS H 1 22 GLY HA2 . . 5.100 3.503 3.290 3.722 . 0 0 "[ . 1 . 2]" 1
345 1 9 TYR HB3 1 12 ASP H . . 5.500 5.365 5.232 5.503 0.003 9 0 "[ . 1 . 2]" 1
346 1 4 CYS H 1 8 ALA MB . . 5.500 4.349 3.988 5.039 . 0 0 "[ . 1 . 2]" 1
347 1 8 ALA MB 1 10 GLU H . . 5.500 4.398 4.344 4.626 . 0 0 "[ . 1 . 2]" 1
348 1 2 PHE QB 1 2 PHE HD1 . . 2.850 2.547 2.387 2.824 . 0 0 "[ . 1 . 2]" 1
349 1 2 PHE QB 1 3 GLY H . . 4.340 3.862 2.952 4.048 . 0 0 "[ . 1 . 2]" 1
350 1 2 PHE HD1 1 10 GLU QG . . 4.630 3.673 1.978 4.634 0.004 19 0 "[ . 1 . 2]" 1
351 1 3 GLY H 1 10 GLU QG . . 5.340 4.811 3.260 5.343 0.003 6 0 "[ . 1 . 2]" 1
352 1 3 GLY QA 1 7 ASN H . . 4.830 3.066 3.056 3.077 . 0 0 "[ . 1 . 2]" 1
353 1 3 GLY QA 1 7 ASN HB2 . . 4.470 1.949 1.941 1.970 . 0 0 "[ . 1 . 2]" 1
354 1 3 GLY QA 1 10 GLU QB . . 3.860 2.646 2.031 2.904 . 0 0 "[ . 1 . 2]" 1
355 1 10 GLU H 1 10 GLU QG . . 4.110 3.968 3.742 4.066 . 0 0 "[ . 1 . 2]" 1
356 1 10 GLU HA 1 10 GLU QG . . 3.220 2.887 2.166 3.175 . 0 0 "[ . 1 . 2]" 1
357 1 10 GLU HA 1 13 ARG QG . . 4.510 3.749 2.364 4.432 . 0 0 "[ . 1 . 2]" 1
358 1 13 ARG H 1 13 ARG QG . . 3.070 2.543 2.416 2.765 . 0 0 "[ . 1 . 2]" 1
359 1 13 ARG HA 1 13 ARG QG . . 3.670 2.599 2.179 3.431 . 0 0 "[ . 1 . 2]" 1
360 1 13 ARG QG 1 14 HIS H . . 5.060 3.803 2.253 4.424 . 0 0 "[ . 1 . 2]" 1
361 1 13 ARG QG 1 16 VAL H . . 5.220 5.169 5.095 5.232 0.012 4 0 "[ . 1 . 2]" 1
362 1 13 ARG QG 1 16 VAL MG2 . . 4.830 3.576 3.069 4.662 . 0 0 "[ . 1 . 2]" 1
363 1 15 CYS H 1 18 LYS QD . . 4.450 4.366 4.342 4.448 . 0 0 "[ . 1 . 2]" 1
364 1 15 CYS HA 1 18 LYS QD . . 3.650 2.016 1.990 2.114 . 0 0 "[ . 1 . 2]" 1
365 1 16 VAL H 1 18 LYS QD . . 5.290 4.794 4.757 4.867 . 0 0 "[ . 1 . 2]" 1
366 1 17 SER H 1 18 LYS QD . . 4.220 3.794 3.726 3.857 . 0 0 "[ . 1 . 2]" 1
367 1 17 SER HA 1 18 LYS QD . . 5.170 5.166 5.110 5.173 0.003 12 0 "[ . 1 . 2]" 1
368 1 17 SER QB 1 18 LYS QD . . 5.190 3.219 2.993 3.746 . 0 0 "[ . 1 . 2]" 1
369 1 18 LYS H 1 18 LYS QD . . 3.500 2.394 2.263 2.452 . 0 0 "[ . 1 . 2]" 1
370 1 18 LYS H 1 19 GLY QA . . 4.620 4.528 4.486 4.613 . 0 0 "[ . 1 . 2]" 1
371 1 18 LYS HA 1 18 LYS QD . . 3.660 3.288 3.047 3.393 . 0 0 "[ . 1 . 2]" 1
372 1 18 LYS QB 1 18 LYS QD . . 2.640 1.982 1.963 2.036 . 0 0 "[ . 1 . 2]" 1
373 1 18 LYS QD 1 19 GLY H . . 4.510 4.221 4.136 4.296 . 0 0 "[ . 1 . 2]" 1
374 1 18 LYS QD 1 20 TYR H . . 5.150 5.031 4.779 5.111 . 0 0 "[ . 1 . 2]" 1
375 1 18 LYS QD 1 20 TYR QD . . 4.320 3.967 3.853 4.193 . 0 0 "[ . 1 . 2]" 1
376 1 18 LYS QD 1 20 TYR QE . . 5.340 4.598 4.380 5.134 . 0 0 "[ . 1 . 2]" 1
377 1 19 GLY QA 1 20 TYR H . . 3.110 2.762 2.707 2.871 . 0 0 "[ . 1 . 2]" 1
378 1 25 CYS H 1 25 CYS QB . . 3.160 2.570 2.451 2.744 . 0 0 "[ . 1 . 2]" 1
379 1 25 CYS HA 1 26 ARG QB . . 5.180 4.243 4.087 4.452 . 0 0 "[ . 1 . 2]" 1
380 1 25 CYS QB 1 26 ARG QG . . 5.340 4.465 4.274 4.679 . 0 0 "[ . 1 . 2]" 1
381 1 25 CYS QB 1 28 LYS QD . . 4.540 4.562 4.542 4.597 0.057 14 0 "[ . 1 . 2]" 1
382 1 26 ARG QB 1 26 ARG QD . . 3.290 2.233 2.021 2.433 . 0 0 "[ . 1 . 2]" 1
383 1 26 ARG QB 1 27 GLY H . . 3.000 2.065 1.904 2.268 . 0 0 "[ . 1 . 2]" 1
384 1 26 ARG QB 1 34 HIS HB3 . . 5.340 4.934 4.495 5.357 0.017 12 0 "[ . 1 . 2]" 1
385 1 26 ARG QD 1 27 GLY H . . 4.140 3.274 2.659 4.087 . 0 0 "[ . 1 . 2]" 1
386 1 27 GLY H 1 28 LYS QG . . 5.340 5.068 4.787 5.288 . 0 0 "[ . 1 . 2]" 1
387 1 28 LYS H 1 28 LYS QB . . 3.110 2.626 2.524 2.712 . 0 0 "[ . 1 . 2]" 1
388 1 28 LYS H 1 28 LYS QG . . 4.030 2.243 1.947 2.331 . 0 0 "[ . 1 . 2]" 1
389 1 28 LYS QG 1 29 ILE MG . . 4.240 3.192 2.983 3.328 . 0 0 "[ . 1 . 2]" 1
390 1 28 LYS QG 1 29 ILE MD . . 4.520 3.297 3.096 3.715 . 0 0 "[ . 1 . 2]" 1
391 1 32 THR MG 1 33 CYS QB . . 4.490 3.596 3.424 4.462 . 0 0 "[ . 1 . 2]" 1
392 1 33 CYS H 1 33 CYS QB . . 3.100 2.140 2.088 2.253 . 0 0 "[ . 1 . 2]" 1
393 1 35 CYS HB3 1 36 TYR QB . . 5.340 5.155 4.897 5.342 0.002 10 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 9
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 5.440
_Distance_constraint_stats_list.Viol_max 0.026
_Distance_constraint_stats_list.Viol_rms 0.0043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0053
_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 4 CYS 0.041 0.013 18 0 "[ . 1 . 2]"
1 11 CYS 0.207 0.026 18 0 "[ . 1 . 2]"
1 15 CYS 0.025 0.005 12 0 "[ . 1 . 2]"
1 25 CYS 0.041 0.013 18 0 "[ . 1 . 2]"
1 33 CYS 0.207 0.026 18 0 "[ . 1 . 2]"
1 35 CYS 0.025 0.005 12 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 4 CYS SG 1 25 CYS SG . . 2.100 1.659 0.867 1.794 . 0 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 25 CYS CB . . 3.100 2.814 2.450 3.101 0.001 3 0 "[ . 1 . 2]" 2
3 1 4 CYS CB 1 25 CYS SG . . 3.100 3.067 2.551 3.113 0.013 18 0 "[ . 1 . 2]" 2
4 1 11 CYS SG 1 33 CYS SG . . 2.100 1.688 1.383 2.077 . 0 0 "[ . 1 . 2]" 2
5 1 11 CYS SG 1 33 CYS CB . . 3.100 3.110 3.098 3.126 0.026 18 0 "[ . 1 . 2]" 2
6 1 11 CYS CB 1 33 CYS SG . . 3.100 2.999 2.835 3.098 . 0 0 "[ . 1 . 2]" 2
7 1 15 CYS SG 1 35 CYS SG . . 2.100 1.518 1.123 1.824 . 0 0 "[ . 1 . 2]" 2
8 1 15 CYS SG 1 35 CYS CB . . 3.100 2.960 2.595 3.105 0.005 4 0 "[ . 1 . 2]" 2
9 1 15 CYS CB 1 35 CYS SG . . 3.100 3.040 2.749 3.105 0.005 12 0 "[ . 1 . 2]" 2
stop_
save_
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