NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
381345 |
1iym   |
5459 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1iym
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 331
_Distance_constraint_stats_list.Viol_count 399
_Distance_constraint_stats_list.Viol_total 406.317
_Distance_constraint_stats_list.Viol_max 0.350
_Distance_constraint_stats_list.Viol_rms 0.0268
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0679
_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 MET 0.000 0.000 . 0 "[ . 1 .]"
1 3 ASP 0.541 0.093 14 0 "[ . 1 .]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 6 VAL 0.012 0.012 9 0 "[ . 1 .]"
1 7 GLU 0.254 0.040 13 0 "[ . 1 .]"
1 8 CYS 0.223 0.043 2 0 "[ . 1 .]"
1 9 ALA 0.138 0.074 13 0 "[ . 1 .]"
1 10 VAL 0.263 0.074 13 0 "[ . 1 .]"
1 11 CYS 0.120 0.065 2 0 "[ . 1 .]"
1 12 LEU 1.013 0.101 13 0 "[ . 1 .]"
1 13 ALA 0.407 0.062 7 0 "[ . 1 .]"
1 14 GLU 0.151 0.027 14 0 "[ . 1 .]"
1 15 LEU 0.055 0.012 9 0 "[ . 1 .]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 19 GLU 0.026 0.019 8 0 "[ . 1 .]"
1 20 GLU 0.066 0.027 12 0 "[ . 1 .]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 22 ARG 0.095 0.025 9 0 "[ . 1 .]"
1 23 PHE 0.095 0.025 9 0 "[ . 1 .]"
1 24 LEU 0.992 0.088 13 0 "[ . 1 .]"
1 25 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 26 ARG 2.254 0.172 13 0 "[ . 1 .]"
1 27 CYS 1.487 0.172 13 0 "[ . 1 .]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 29 HIS 1.230 0.088 13 0 "[ . 1 .]"
1 30 GLY 0.285 0.048 13 0 "[ . 1 .]"
1 31 PHE 0.005 0.005 5 0 "[ . 1 .]"
1 32 HIS 2.683 0.140 7 0 "[ . 1 .]"
1 33 ALA 0.306 0.033 8 0 "[ . 1 .]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 35 CYS 1.180 0.079 4 0 "[ . 1 .]"
1 36 VAL 3.274 0.140 7 0 "[ . 1 .]"
1 37 ASP 0.060 0.013 3 0 "[ . 1 .]"
1 38 MET 0.021 0.007 9 0 "[ . 1 .]"
1 39 TRP 9.051 0.350 6 0 "[ . 1 .]"
1 40 LEU 3.318 0.204 1 0 "[ . 1 .]"
1 41 GLY 2.802 0.204 1 0 "[ . 1 .]"
1 43 HIS 3.161 0.133 11 0 "[ . 1 .]"
1 45 THR 0.279 0.042 11 0 "[ . 1 .]"
1 46 CYS 1.015 0.064 14 0 "[ . 1 .]"
1 47 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 48 LEU 4.925 0.350 6 0 "[ . 1 .]"
1 49 CYS 0.651 0.064 14 0 "[ . 1 .]"
1 50 ARG 0.283 0.043 3 0 "[ . 1 .]"
1 51 LEU 1.299 0.126 13 0 "[ . 1 .]"
1 52 THR 1.508 0.211 13 0 "[ . 1 .]"
1 53 VAL 1.780 0.211 13 0 "[ . 1 .]"
1 54 VAL 1.288 0.120 8 0 "[ . 1 .]"
1 55 VAL 0.000 0.000 . 0 "[ . 1 .]"
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 24 LEU HA 1 25 PRO HD3 2.000 . 2.700 1.961 1.892 2.023 . 0 0 "[ . 1 .]" 1
2 1 24 LEU HA 1 25 PRO HD2 2.000 . 2.700 2.623 2.448 2.698 . 0 0 "[ . 1 .]" 1
3 1 24 LEU HB3 1 25 PRO QD 2.000 . 4.200 1.894 1.819 2.169 . 0 0 "[ . 1 .]" 1
4 1 24 LEU MD2 1 25 PRO HD3 2.000 . 6.500 3.037 2.913 3.165 . 0 0 "[ . 1 .]" 1
5 1 24 LEU MD2 1 25 PRO HD2 2.000 . 6.500 3.221 3.092 3.355 . 0 0 "[ . 1 .]" 1
6 1 24 LEU MD1 1 25 PRO HD2 2.000 . 6.500 3.725 3.572 4.149 . 0 0 "[ . 1 .]" 1
7 1 46 CYS HA 1 47 PRO HD3 2.000 . 2.700 2.069 2.047 2.089 . 0 0 "[ . 1 .]" 1
8 1 46 CYS HA 1 47 PRO HD2 2.000 . 2.700 2.285 2.252 2.322 . 0 0 "[ . 1 .]" 1
9 1 46 CYS HB3 1 47 PRO HD2 2.000 . 5.000 4.067 4.017 4.125 . 0 0 "[ . 1 .]" 1
10 1 46 CYS HB2 1 47 PRO HD2 2.000 . 5.000 4.066 3.962 4.160 . 0 0 "[ . 1 .]" 1
11 1 39 TRP HE1 1 40 LEU MD2 2.000 . 6.500 4.931 4.537 5.300 . 0 0 "[ . 1 .]" 1
12 1 39 TRP HE1 1 43 HIS HB3 2.000 . 3.500 3.600 3.581 3.617 0.117 6 0 "[ . 1 .]" 1
13 1 39 TRP HE1 1 43 HIS HB2 2.000 . 3.500 3.610 3.593 3.633 0.133 11 0 "[ . 1 .]" 1
14 1 39 TRP HE1 1 47 PRO HA 2.000 . 3.500 1.857 1.837 1.881 . 0 0 "[ . 1 .]" 1
15 1 39 TRP HE1 1 47 PRO QD 2.000 . 5.000 4.000 3.916 4.079 . 0 0 "[ . 1 .]" 1
16 1 39 TRP HE1 1 48 LEU HA 2.000 . 6.000 6.328 6.288 6.350 0.350 6 0 "[ . 1 .]" 1
17 1 39 TRP HE1 1 50 ARG QD 2.000 . 6.500 5.659 5.423 5.866 . 0 0 "[ . 1 .]" 1
18 1 3 ASP H 1 3 ASP HB3 2.000 . 3.500 3.536 3.513 3.593 0.093 14 0 "[ . 1 .]" 1
19 1 2 MET HA 1 3 ASP H 2.000 . 2.700 2.458 2.193 2.698 . 0 0 "[ . 1 .]" 1
20 1 2 MET QB 1 3 ASP H 2.000 . 5.000 3.271 1.993 4.043 . 0 0 "[ . 1 .]" 1
21 1 2 MET QG 1 3 ASP H 2.000 . 6.500 3.820 2.653 4.339 . 0 0 "[ . 1 .]" 1
22 1 4 ASP H 1 4 ASP QB 2.000 . 5.000 2.703 2.212 3.340 . 0 0 "[ . 1 .]" 1
23 1 3 ASP HA 1 4 ASP H 2.000 . 3.500 2.350 2.192 2.786 . 0 0 "[ . 1 .]" 1
24 1 4 ASP HA 1 5 GLY H 2.000 . 3.500 2.396 2.217 2.844 . 0 0 "[ . 1 .]" 1
25 1 4 ASP QB 1 5 GLY H 2.000 . 6.500 3.406 2.186 3.990 . 0 0 "[ . 1 .]" 1
26 1 6 VAL H 1 6 VAL HB 2.000 . 2.700 2.614 2.349 2.712 0.012 9 0 "[ . 1 .]" 1
27 1 6 VAL H 1 6 VAL MG1 2.000 . 6.500 3.807 3.729 3.882 . 0 0 "[ . 1 .]" 1
28 1 6 VAL H 1 6 VAL MG2 2.000 . 4.500 2.272 1.914 2.876 . 0 0 "[ . 1 .]" 1
29 1 5 GLY QA 1 6 VAL H 2.000 . 4.200 2.295 2.158 2.653 . 0 0 "[ . 1 .]" 1
30 1 7 GLU H 1 7 GLU HB2 2.000 . 3.000 2.429 2.241 2.688 . 0 0 "[ . 1 .]" 1
31 1 7 GLU H 1 7 GLU QG 2.000 . 5.000 3.836 3.671 3.988 . 0 0 "[ . 1 .]" 1
32 1 6 VAL HA 1 7 GLU H 2.000 . 2.700 2.253 2.193 2.387 . 0 0 "[ . 1 .]" 1
33 1 6 VAL HB 1 7 GLU H 2.000 . 5.000 4.113 3.626 4.541 . 0 0 "[ . 1 .]" 1
34 1 6 VAL MG1 1 7 GLU H 2.000 . 5.000 2.608 1.854 3.329 . 0 0 "[ . 1 .]" 1
35 1 6 VAL MG2 1 7 GLU H 2.000 . 6.500 4.144 3.899 4.342 . 0 0 "[ . 1 .]" 1
36 1 8 CYS H 1 8 CYS HB3 2.000 . 2.700 2.556 2.109 2.714 0.014 9 0 "[ . 1 .]" 1
37 1 8 CYS H 1 8 CYS HB2 2.000 . 3.500 2.478 2.308 2.976 . 0 0 "[ . 1 .]" 1
38 1 7 GLU HA 1 8 CYS H 2.000 . 2.700 2.179 2.144 2.273 . 0 0 "[ . 1 .]" 1
39 1 7 GLU HB3 1 8 CYS H 2.000 . 3.500 3.317 2.868 3.540 0.040 13 0 "[ . 1 .]" 1
40 1 7 GLU HB2 1 8 CYS H 2.000 . 5.000 4.356 4.115 4.465 . 0 0 "[ . 1 .]" 1
41 1 7 GLU QG 1 8 CYS H 2.000 . 6.500 3.568 3.354 3.687 . 0 0 "[ . 1 .]" 1
42 1 8 CYS H 1 14 GLU HA 2.000 . 5.000 4.699 4.408 4.840 . 0 0 "[ . 1 .]" 1
43 1 8 CYS H 1 15 LEU HB2 2.000 . 6.000 5.953 5.791 6.012 0.012 9 0 "[ . 1 .]" 1
44 1 8 CYS H 1 15 LEU MD1 2.000 . 6.500 3.962 3.581 4.178 . 0 0 "[ . 1 .]" 1
45 1 9 ALA H 1 9 ALA MB 2.000 . 4.200 2.175 2.070 2.249 . 0 0 "[ . 1 .]" 1
46 1 8 CYS HA 1 9 ALA H 2.000 . 2.700 2.216 2.185 2.225 . 0 0 "[ . 1 .]" 1
47 1 8 CYS HB3 1 9 ALA H 2.000 . 5.000 4.338 4.278 4.579 . 0 0 "[ . 1 .]" 1
48 1 8 CYS HB2 1 9 ALA H 2.000 . 5.000 4.502 4.256 4.550 . 0 0 "[ . 1 .]" 1
49 1 9 ALA H 1 31 PHE HA 2.000 . 5.000 4.493 4.243 4.671 . 0 0 "[ . 1 .]" 1
50 1 9 ALA H 1 31 PHE QD 2.000 . 2.700 2.267 1.960 2.536 . 0 0 "[ . 1 .]" 1
51 1 9 ALA H 1 31 PHE QE 2.000 . 3.500 2.322 1.975 2.602 . 0 0 "[ . 1 .]" 1
52 1 10 VAL H 1 10 VAL HB 2.000 . 2.700 2.481 2.428 2.662 . 0 0 "[ . 1 .]" 1
53 1 10 VAL H 1 10 VAL MG1 2.000 . 6.500 3.787 3.774 3.798 . 0 0 "[ . 1 .]" 1
54 1 10 VAL H 1 10 VAL MG2 2.000 . 5.000 2.519 2.130 2.703 . 0 0 "[ . 1 .]" 1
55 1 9 ALA H 1 10 VAL H 2.000 . 2.700 2.680 2.635 2.774 0.074 13 0 "[ . 1 .]" 1
56 1 9 ALA HA 1 10 VAL H 2.000 . 5.000 3.373 3.333 3.386 . 0 0 "[ . 1 .]" 1
57 1 9 ALA MB 1 10 VAL H 2.000 . 5.000 3.171 3.136 3.252 . 0 0 "[ . 1 .]" 1
58 1 8 CYS HA 1 10 VAL H 2.000 . 5.000 3.396 3.352 3.513 . 0 0 "[ . 1 .]" 1
59 1 8 CYS HB3 1 10 VAL H 2.000 . 5.000 3.619 3.487 4.201 . 0 0 "[ . 1 .]" 1
60 1 10 VAL H 1 31 PHE QD 2.000 . 3.500 3.290 2.890 3.505 0.005 5 0 "[ . 1 .]" 1
61 1 10 VAL H 1 31 PHE QE 2.000 . 6.500 4.439 4.052 4.795 . 0 0 "[ . 1 .]" 1
62 1 10 VAL H 1 35 CYS QB 2.000 . 5.500 3.884 3.841 3.976 . 0 0 "[ . 1 .]" 1
63 1 11 CYS H 1 11 CYS HB3 2.000 . 3.500 2.675 2.654 2.725 . 0 0 "[ . 1 .]" 1
64 1 10 VAL H 1 11 CYS H 2.000 . 2.700 2.700 2.684 2.765 0.065 2 0 "[ . 1 .]" 1
65 1 10 VAL HA 1 11 CYS H 2.000 . 5.000 3.619 3.591 3.628 . 0 0 "[ . 1 .]" 1
66 1 10 VAL HB 1 11 CYS H 2.000 . 3.500 2.130 2.020 2.176 . 0 0 "[ . 1 .]" 1
67 1 10 VAL MG1 1 11 CYS H 2.000 . 6.500 2.875 2.719 3.260 . 0 0 "[ . 1 .]" 1
68 1 10 VAL MG2 1 11 CYS H 2.000 . 7.500 3.717 3.476 3.785 . 0 0 "[ . 1 .]" 1
69 1 8 CYS HB3 1 11 CYS H 2.000 . 5.000 3.157 2.954 4.055 . 0 0 "[ . 1 .]" 1
70 1 11 CYS H 1 35 CYS QB 2.000 . 6.500 3.011 2.954 3.196 . 0 0 "[ . 1 .]" 1
71 1 12 LEU H 1 12 LEU HA 2.000 . 2.700 2.351 2.347 2.356 . 0 0 "[ . 1 .]" 1
72 1 12 LEU H 1 12 LEU HB3 2.000 . 4.000 4.043 3.990 4.101 0.101 13 0 "[ . 1 .]" 1
73 1 12 LEU H 1 12 LEU HB2 2.000 . 5.000 3.682 3.413 3.784 . 0 0 "[ . 1 .]" 1
74 1 12 LEU H 1 12 LEU HG 2.000 . 4.000 2.544 2.439 2.701 . 0 0 "[ . 1 .]" 1
75 1 12 LEU H 1 12 LEU MD1 2.000 . 5.000 4.096 3.934 4.245 . 0 0 "[ . 1 .]" 1
76 1 12 LEU H 1 12 LEU MD2 2.000 . 6.500 3.250 2.638 3.755 . 0 0 "[ . 1 .]" 1
77 1 11 CYS H 1 12 LEU H 2.000 . 2.700 2.267 2.194 2.313 . 0 0 "[ . 1 .]" 1
78 1 11 CYS HA 1 12 LEU H 2.000 . 5.000 3.415 3.381 3.490 . 0 0 "[ . 1 .]" 1
79 1 11 CYS HB2 1 12 LEU H 2.000 . 6.000 4.261 4.013 4.343 . 0 0 "[ . 1 .]" 1
80 1 8 CYS HB3 1 12 LEU H 2.000 . 5.000 2.091 1.851 3.550 . 0 0 "[ . 1 .]" 1
81 1 9 ALA HA 1 12 LEU H 2.000 . 5.000 4.410 4.083 4.508 . 0 0 "[ . 1 .]" 1
82 1 13 ALA H 1 13 ALA MB 2.000 . 4.200 2.397 2.343 2.447 . 0 0 "[ . 1 .]" 1
83 1 12 LEU H 1 13 ALA H 2.000 . 2.700 2.700 2.479 2.762 0.062 7 0 "[ . 1 .]" 1
84 1 12 LEU HA 1 13 ALA H 2.000 . 3.500 2.841 2.819 2.865 . 0 0 "[ . 1 .]" 1
85 1 12 LEU HB2 1 13 ALA H 2.000 . 6.000 4.192 4.172 4.215 . 0 0 "[ . 1 .]" 1
86 1 7 GLU QG 1 13 ALA H 2.000 . 6.500 5.488 5.008 5.634 . 0 0 "[ . 1 .]" 1
87 1 8 CYS HB3 1 13 ALA H 2.000 . 3.500 2.220 1.947 3.317 . 0 0 "[ . 1 .]" 1
88 1 8 CYS HB2 1 13 ALA H 2.000 . 5.000 3.193 2.783 5.043 0.043 2 0 "[ . 1 .]" 1
89 1 14 GLU H 1 14 GLU QB 2.000 . 4.200 2.291 2.084 2.714 . 0 0 "[ . 1 .]" 1
90 1 14 GLU H 1 14 GLU HG3 2.000 . 3.500 2.906 1.868 3.471 . 0 0 "[ . 1 .]" 1
91 1 14 GLU H 1 14 GLU HG2 2.000 . 5.000 3.635 1.874 4.463 . 0 0 "[ . 1 .]" 1
92 1 13 ALA HA 1 14 GLU H 2.000 . 2.700 2.209 2.192 2.340 . 0 0 "[ . 1 .]" 1
93 1 13 ALA MB 1 14 GLU H 2.000 . 4.200 3.113 2.674 3.237 . 0 0 "[ . 1 .]" 1
94 1 7 GLU HA 1 14 GLU H 2.000 . 6.000 5.968 5.806 6.027 0.027 14 0 "[ . 1 .]" 1
95 1 15 LEU H 1 15 LEU HB3 2.000 . 4.000 3.588 3.528 3.619 . 0 0 "[ . 1 .]" 1
96 1 15 LEU H 1 15 LEU HB2 2.000 . 3.000 2.349 2.211 2.615 . 0 0 "[ . 1 .]" 1
97 1 15 LEU H 1 15 LEU HG 2.000 . 3.500 2.556 1.925 2.997 . 0 0 "[ . 1 .]" 1
98 1 14 GLU HA 1 15 LEU H 2.000 . 2.700 2.207 2.185 2.357 . 0 0 "[ . 1 .]" 1
99 1 14 GLU QB 1 15 LEU H 2.000 . 5.000 3.415 2.716 3.653 . 0 0 "[ . 1 .]" 1
100 1 14 GLU QG 1 15 LEU H 2.000 . 6.500 3.723 2.972 4.378 . 0 0 "[ . 1 .]" 1
101 1 16 GLU H 1 16 GLU HB3 2.000 . 4.000 3.708 3.600 3.791 . 0 0 "[ . 1 .]" 1
102 1 16 GLU H 1 16 GLU HB2 2.000 . 2.700 2.527 2.321 2.694 . 0 0 "[ . 1 .]" 1
103 1 16 GLU H 1 16 GLU QG 2.000 . 5.000 2.874 2.347 3.361 . 0 0 "[ . 1 .]" 1
104 1 15 LEU HA 1 16 GLU H 2.000 . 2.700 2.241 2.194 2.273 . 0 0 "[ . 1 .]" 1
105 1 15 LEU HB3 1 16 GLU H 2.000 . 5.000 3.869 3.450 3.984 . 0 0 "[ . 1 .]" 1
106 1 15 LEU HB2 1 16 GLU H 2.000 . 5.000 4.522 4.389 4.579 . 0 0 "[ . 1 .]" 1
107 1 15 LEU HG 1 16 GLU H 2.000 . 5.000 4.770 4.575 4.976 . 0 0 "[ . 1 .]" 1
108 1 15 LEU MD2 1 16 GLU H 2.000 . 6.500 3.757 3.077 4.166 . 0 0 "[ . 1 .]" 1
109 1 17 ASP H 1 17 ASP QB 2.000 . 4.200 2.442 2.259 2.716 . 0 0 "[ . 1 .]" 1
110 1 16 GLU HA 1 17 ASP H 2.000 . 2.700 2.479 2.376 2.554 . 0 0 "[ . 1 .]" 1
111 1 16 GLU HB3 1 17 ASP H 2.000 . 3.500 2.420 2.246 2.692 . 0 0 "[ . 1 .]" 1
112 1 16 GLU HB2 1 17 ASP H 2.000 . 5.000 3.623 3.324 3.840 . 0 0 "[ . 1 .]" 1
113 1 16 GLU QG 1 17 ASP H 2.000 . 6.500 3.955 3.498 4.315 . 0 0 "[ . 1 .]" 1
114 1 18 GLY H 1 18 GLY HA2 2.000 . 2.700 2.470 2.377 2.559 . 0 0 "[ . 1 .]" 1
115 1 17 ASP H 1 18 GLY H 2.000 . 5.000 4.670 4.637 4.698 . 0 0 "[ . 1 .]" 1
116 1 17 ASP HA 1 18 GLY H 2.000 . 2.700 2.325 2.232 2.468 . 0 0 "[ . 1 .]" 1
117 1 17 ASP QB 1 18 GLY H 2.000 . 6.500 2.776 2.451 3.041 . 0 0 "[ . 1 .]" 1
118 1 19 GLU H 1 19 GLU HB2 2.000 . 2.700 2.554 2.370 2.708 0.008 14 0 "[ . 1 .]" 1
119 1 19 GLU H 1 19 GLU QG 2.000 . 5.000 3.035 2.317 3.781 . 0 0 "[ . 1 .]" 1
120 1 18 GLY H 1 19 GLU H 2.000 . 3.000 2.357 2.085 2.531 . 0 0 "[ . 1 .]" 1
121 1 18 GLY HA3 1 19 GLU H 2.000 . 5.000 3.194 2.999 3.477 . 0 0 "[ . 1 .]" 1
122 1 18 GLY HA2 1 19 GLU H 2.000 . 5.000 3.368 3.046 3.508 . 0 0 "[ . 1 .]" 1
123 1 20 GLU H 1 20 GLU HB2 2.000 . 3.000 2.608 2.442 2.867 . 0 0 "[ . 1 .]" 1
124 1 20 GLU H 1 20 GLU QG 2.000 . 5.000 3.132 2.674 3.873 . 0 0 "[ . 1 .]" 1
125 1 19 GLU HA 1 20 GLU H 2.000 . 2.700 2.568 2.401 2.719 0.019 8 0 "[ . 1 .]" 1
126 1 19 GLU QB 1 20 GLU H 2.000 . 6.500 2.217 1.912 2.536 . 0 0 "[ . 1 .]" 1
127 1 20 GLU H 1 33 ALA H 2.000 . 3.500 3.390 3.174 3.527 0.027 12 0 "[ . 1 .]" 1
128 1 21 ALA H 1 21 ALA MB 2.000 . 4.200 2.154 2.039 2.490 . 0 0 "[ . 1 .]" 1
129 1 20 GLU HA 1 21 ALA H 2.000 . 2.700 2.392 2.327 2.480 . 0 0 "[ . 1 .]" 1
130 1 20 GLU QB 1 21 ALA H 2.000 . 6.500 3.778 2.647 3.913 . 0 0 "[ . 1 .]" 1
131 1 20 GLU QG 1 21 ALA H 2.000 . 6.500 4.496 4.266 4.826 . 0 0 "[ . 1 .]" 1
132 1 21 ALA H 1 33 ALA MB 2.000 . 6.500 4.467 4.044 4.649 . 0 0 "[ . 1 .]" 1
133 1 22 ARG H 1 22 ARG HB2 2.000 . 3.000 2.711 2.529 2.931 . 0 0 "[ . 1 .]" 1
134 1 22 ARG H 1 22 ARG QG 2.000 . 6.500 2.723 2.448 3.024 . 0 0 "[ . 1 .]" 1
135 1 21 ALA HA 1 22 ARG H 2.000 . 2.700 2.374 2.226 2.571 . 0 0 "[ . 1 .]" 1
136 1 21 ALA MB 1 22 ARG H 2.000 . 4.200 2.624 2.126 2.993 . 0 0 "[ . 1 .]" 1
137 1 22 ARG H 1 31 PHE H 2.000 . 3.500 2.750 2.100 3.182 . 0 0 "[ . 1 .]" 1
138 1 22 ARG H 1 32 HIS HA 2.000 . 5.000 3.676 3.348 4.241 . 0 0 "[ . 1 .]" 1
139 1 22 ARG H 1 33 ALA HA 2.000 . 6.000 4.269 3.757 5.001 . 0 0 "[ . 1 .]" 1
140 1 23 PHE H 1 23 PHE QB 2.000 . 3.000 2.541 2.355 2.743 . 0 0 "[ . 1 .]" 1
141 1 23 PHE H 1 23 PHE QD 2.000 . 3.500 2.138 1.856 2.772 . 0 0 "[ . 1 .]" 1
142 1 22 ARG HA 1 23 PHE H 2.000 . 2.700 2.193 2.184 2.199 . 0 0 "[ . 1 .]" 1
143 1 22 ARG HB3 1 23 PHE H 2.000 . 3.500 3.504 3.486 3.525 0.025 9 0 "[ . 1 .]" 1
144 1 22 ARG QG 1 23 PHE H 2.000 . 6.500 4.317 4.243 4.367 . 0 0 "[ . 1 .]" 1
145 1 24 LEU H 1 24 LEU HB3 2.000 . 5.000 3.728 3.716 3.747 . 0 0 "[ . 1 .]" 1
146 1 24 LEU H 1 24 LEU HB2 2.000 . 2.700 2.681 2.637 2.713 0.013 9 0 "[ . 1 .]" 1
147 1 24 LEU H 1 24 LEU HG 2.000 . 3.000 2.319 2.061 2.427 . 0 0 "[ . 1 .]" 1
148 1 23 PHE HA 1 24 LEU H 2.000 . 2.700 2.327 2.300 2.346 . 0 0 "[ . 1 .]" 1
149 1 23 PHE QB 1 24 LEU H 2.000 . 5.000 2.891 2.868 2.947 . 0 0 "[ . 1 .]" 1
150 1 23 PHE QD 1 24 LEU H 2.000 . 6.000 4.299 3.817 4.579 . 0 0 "[ . 1 .]" 1
151 1 24 LEU H 1 29 HIS H 2.000 . 3.500 3.563 3.523 3.588 0.088 13 0 "[ . 1 .]" 1
152 1 24 LEU H 1 30 GLY HA2 2.000 . 5.000 4.046 3.876 4.236 . 0 0 "[ . 1 .]" 1
153 1 26 ARG H 1 26 ARG HB2 2.000 . 2.700 2.751 2.728 2.783 0.083 2 0 "[ . 1 .]" 1
154 1 26 ARG H 1 26 ARG HG3 2.000 . 3.500 2.197 2.095 2.284 . 0 0 "[ . 1 .]" 1
155 1 25 PRO HA 1 26 ARG H 2.000 . 5.000 3.547 3.336 3.605 . 0 0 "[ . 1 .]" 1
156 1 27 CYS H 1 27 CYS HB3 2.000 . 3.500 3.239 3.218 3.267 . 0 0 "[ . 1 .]" 1
157 1 26 ARG H 1 27 CYS H 2.000 . 3.000 2.716 2.286 2.868 . 0 0 "[ . 1 .]" 1
158 1 26 ARG HA 1 27 CYS H 2.000 . 5.000 3.533 3.504 3.549 . 0 0 "[ . 1 .]" 1
159 1 26 ARG HB3 1 27 CYS H 2.000 . 3.500 3.599 3.561 3.672 0.172 13 0 "[ . 1 .]" 1
160 1 26 ARG HB2 1 27 CYS H 2.000 . 2.700 2.293 2.260 2.336 . 0 0 "[ . 1 .]" 1
161 1 26 ARG HG2 1 27 CYS H 2.000 . 5.000 4.422 4.164 4.539 . 0 0 "[ . 1 .]" 1
162 1 24 LEU QB 1 27 CYS H 2.000 . 6.500 2.808 2.643 2.928 . 0 0 "[ . 1 .]" 1
163 1 28 GLY H 1 28 GLY HA2 2.000 . 3.000 2.483 2.473 2.508 . 0 0 "[ . 1 .]" 1
164 1 27 CYS H 1 28 GLY H 2.000 . 2.700 2.259 2.175 2.306 . 0 0 "[ . 1 .]" 1
165 1 27 CYS HA 1 28 GLY H 2.000 . 5.000 3.588 3.575 3.593 . 0 0 "[ . 1 .]" 1
166 1 27 CYS HB3 1 28 GLY H 2.000 . 6.000 3.896 3.886 3.912 . 0 0 "[ . 1 .]" 1
167 1 27 CYS HB2 1 28 GLY H 2.000 . 6.000 3.195 3.151 3.234 . 0 0 "[ . 1 .]" 1
168 1 24 LEU QB 1 28 GLY H 2.000 . 6.500 2.575 2.213 2.831 . 0 0 "[ . 1 .]" 1
169 1 29 HIS H 1 29 HIS HB3 2.000 . 4.000 3.643 3.628 3.662 . 0 0 "[ . 1 .]" 1
170 1 29 HIS H 1 29 HIS HB2 2.000 . 2.700 2.478 2.422 2.539 . 0 0 "[ . 1 .]" 1
171 1 28 GLY H 1 29 HIS H 2.000 . 2.700 2.121 2.024 2.222 . 0 0 "[ . 1 .]" 1
172 1 28 GLY HA3 1 29 HIS H 2.000 . 5.000 3.300 3.241 3.357 . 0 0 "[ . 1 .]" 1
173 1 28 GLY HA2 1 29 HIS H 2.000 . 3.500 3.325 3.261 3.384 . 0 0 "[ . 1 .]" 1
174 1 24 LEU QB 1 29 HIS H 2.000 . 5.000 3.697 3.382 3.960 . 0 0 "[ . 1 .]" 1
175 1 27 CYS QB 1 29 HIS H 2.000 . 6.500 2.717 2.615 2.924 . 0 0 "[ . 1 .]" 1
176 1 30 GLY H 1 30 GLY HA3 2.000 . 3.000 2.426 2.403 2.488 . 0 0 "[ . 1 .]" 1
177 1 29 HIS HA 1 30 GLY H 2.000 . 2.700 2.219 2.199 2.263 . 0 0 "[ . 1 .]" 1
178 1 29 HIS HB3 1 30 GLY H 2.000 . 3.500 3.456 3.183 3.548 0.048 13 0 "[ . 1 .]" 1
179 1 29 HIS HB2 1 30 GLY H 2.000 . 5.000 4.354 4.215 4.401 . 0 0 "[ . 1 .]" 1
180 1 29 HIS HD2 1 30 GLY H 2.000 . 5.000 4.178 4.100 4.245 . 0 0 "[ . 1 .]" 1
181 1 30 GLY H 1 31 PHE QD 2.000 . 5.000 4.777 4.626 4.848 . 0 0 "[ . 1 .]" 1
182 1 30 GLY H 1 31 PHE QE 2.000 . 6.000 4.581 4.312 4.770 . 0 0 "[ . 1 .]" 1
183 1 31 PHE H 1 31 PHE QB 2.000 . 3.500 2.599 2.473 2.738 . 0 0 "[ . 1 .]" 1
184 1 31 PHE H 1 31 PHE QD 2.000 . 3.500 2.539 2.420 2.653 . 0 0 "[ . 1 .]" 1
185 1 30 GLY HA3 1 31 PHE H 2.000 . 3.500 3.220 3.146 3.316 . 0 0 "[ . 1 .]" 1
186 1 30 GLY HA2 1 31 PHE H 2.000 . 2.700 2.154 2.142 2.176 . 0 0 "[ . 1 .]" 1
187 1 15 LEU MD1 1 31 PHE H 2.000 . 7.500 4.561 4.085 5.056 . 0 0 "[ . 1 .]" 1
188 1 21 ALA HA 1 31 PHE H 2.000 . 6.000 4.434 4.122 4.622 . 0 0 "[ . 1 .]" 1
189 1 21 ALA MB 1 31 PHE H 2.000 . 7.500 3.413 3.194 3.581 . 0 0 "[ . 1 .]" 1
190 1 23 PHE HA 1 31 PHE H 2.000 . 5.000 3.548 3.276 3.947 . 0 0 "[ . 1 .]" 1
191 1 32 HIS H 1 32 HIS HB2 2.000 . 3.000 2.213 2.178 2.273 . 0 0 "[ . 1 .]" 1
192 1 31 PHE HA 1 32 HIS H 2.000 . 3.500 2.617 2.277 2.753 . 0 0 "[ . 1 .]" 1
193 1 31 PHE QB 1 32 HIS H 2.000 . 3.500 2.236 2.017 2.733 . 0 0 "[ . 1 .]" 1
194 1 32 HIS H 1 35 CYS HB3 2.000 . 5.500 4.486 4.309 4.778 . 0 0 "[ . 1 .]" 1
195 1 32 HIS H 1 35 CYS HB2 2.000 . 3.500 2.829 2.643 3.185 . 0 0 "[ . 1 .]" 1
196 1 33 ALA H 1 33 ALA MB 2.000 . 4.200 2.138 2.093 2.251 . 0 0 "[ . 1 .]" 1
197 1 32 HIS HA 1 33 ALA H 2.000 . 2.700 2.382 2.345 2.405 . 0 0 "[ . 1 .]" 1
198 1 32 HIS HB3 1 33 ALA H 2.000 . 3.500 2.717 2.674 2.789 . 0 0 "[ . 1 .]" 1
199 1 32 HIS HB2 1 33 ALA H 2.000 . 5.000 4.019 3.993 4.071 . 0 0 "[ . 1 .]" 1
200 1 21 ALA HA 1 33 ALA H 2.000 . 3.500 2.802 2.688 3.040 . 0 0 "[ . 1 .]" 1
201 1 21 ALA MB 1 33 ALA H 2.000 . 6.500 4.260 4.151 4.512 . 0 0 "[ . 1 .]" 1
202 1 22 ARG QB 1 33 ALA H 2.000 . 6.500 5.381 5.322 5.454 . 0 0 "[ . 1 .]" 1
203 1 34 GLU H 1 34 GLU QB 2.000 . 4.200 2.365 2.179 2.599 . 0 0 "[ . 1 .]" 1
204 1 34 GLU H 1 34 GLU QG 2.000 . 5.000 2.614 2.003 3.639 . 0 0 "[ . 1 .]" 1
205 1 33 ALA H 1 34 GLU H 2.000 . 2.700 2.321 2.282 2.349 . 0 0 "[ . 1 .]" 1
206 1 33 ALA HA 1 34 GLU H 2.000 . 5.000 3.475 3.466 3.487 . 0 0 "[ . 1 .]" 1
207 1 33 ALA MB 1 34 GLU H 2.000 . 4.200 2.822 2.766 2.879 . 0 0 "[ . 1 .]" 1
208 1 32 HIS HB3 1 34 GLU H 2.000 . 3.500 2.235 2.194 2.267 . 0 0 "[ . 1 .]" 1
209 1 32 HIS HB2 1 34 GLU H 2.000 . 5.000 3.727 3.703 3.761 . 0 0 "[ . 1 .]" 1
210 1 35 CYS H 1 35 CYS HB2 2.000 . 2.700 2.768 2.758 2.779 0.079 4 0 "[ . 1 .]" 1
211 1 34 GLU H 1 35 CYS H 2.000 . 2.700 2.576 2.539 2.596 . 0 0 "[ . 1 .]" 1
212 1 34 GLU HA 1 35 CYS H 2.000 . 5.000 3.615 3.609 3.620 . 0 0 "[ . 1 .]" 1
213 1 34 GLU QB 1 35 CYS H 2.000 . 5.000 2.388 2.278 2.502 . 0 0 "[ . 1 .]" 1
214 1 34 GLU QG 1 35 CYS H 2.000 . 6.500 4.063 3.650 4.417 . 0 0 "[ . 1 .]" 1
215 1 32 HIS HB3 1 35 CYS H 2.000 . 3.500 2.115 2.076 2.135 . 0 0 "[ . 1 .]" 1
216 1 32 HIS HB2 1 35 CYS H 2.000 . 3.000 2.374 2.323 2.396 . 0 0 "[ . 1 .]" 1
217 1 33 ALA H 1 35 CYS H 2.000 . 6.000 4.194 4.105 4.260 . 0 0 "[ . 1 .]" 1
218 1 33 ALA HA 1 35 CYS H 2.000 . 5.000 5.000 4.883 5.033 0.033 8 0 "[ . 1 .]" 1
219 1 36 VAL H 1 36 VAL HB 2.000 . 2.700 2.396 2.369 2.436 . 0 0 "[ . 1 .]" 1
220 1 36 VAL H 1 36 VAL MG1 2.000 . 4.200 2.408 2.300 2.475 . 0 0 "[ . 1 .]" 1
221 1 36 VAL H 1 36 VAL MG2 2.000 . 6.500 3.755 3.744 3.770 . 0 0 "[ . 1 .]" 1
222 1 35 CYS H 1 36 VAL H 2.000 . 2.700 2.629 2.532 2.660 . 0 0 "[ . 1 .]" 1
223 1 35 CYS HA 1 36 VAL H 2.000 . 5.000 3.538 3.529 3.549 . 0 0 "[ . 1 .]" 1
224 1 35 CYS HB3 1 36 VAL H 2.000 . 5.000 3.817 3.768 3.888 . 0 0 "[ . 1 .]" 1
225 1 35 CYS HB2 1 36 VAL H 2.000 . 3.000 2.570 2.516 2.666 . 0 0 "[ . 1 .]" 1
226 1 31 PHE QB 1 36 VAL H 2.000 . 6.000 3.575 3.473 3.685 . 0 0 "[ . 1 .]" 1
227 1 32 HIS HB3 1 36 VAL H 2.000 . 3.500 3.573 3.553 3.606 0.106 8 0 "[ . 1 .]" 1
228 1 32 HIS HB2 1 36 VAL H 2.000 . 3.000 3.106 3.082 3.140 0.140 7 0 "[ . 1 .]" 1
229 1 33 ALA HA 1 36 VAL H 2.000 . 4.000 3.996 3.951 4.026 0.026 11 0 "[ . 1 .]" 1
230 1 34 GLU H 1 36 VAL H 2.000 . 6.000 3.783 3.746 3.823 . 0 0 "[ . 1 .]" 1
231 1 37 ASP H 1 37 ASP HB2 2.000 . 3.000 2.212 2.194 2.252 . 0 0 "[ . 1 .]" 1
232 1 36 VAL H 1 37 ASP H 2.000 . 2.700 2.690 2.646 2.713 0.013 3 0 "[ . 1 .]" 1
233 1 36 VAL HA 1 37 ASP H 2.000 . 5.000 3.520 3.481 3.557 . 0 0 "[ . 1 .]" 1
234 1 36 VAL HB 1 37 ASP H 2.000 . 5.000 3.884 3.726 4.012 . 0 0 "[ . 1 .]" 1
235 1 36 VAL MG1 1 37 ASP H 2.000 . 4.200 2.016 1.852 2.268 . 0 0 "[ . 1 .]" 1
236 1 36 VAL MG2 1 37 ASP H 2.000 . 7.500 3.921 3.822 4.006 . 0 0 "[ . 1 .]" 1
237 1 33 ALA HA 1 37 ASP H 2.000 . 5.000 4.214 3.811 4.523 . 0 0 "[ . 1 .]" 1
238 1 34 GLU HA 1 37 ASP H 2.000 . 4.000 3.540 3.485 3.628 . 0 0 "[ . 1 .]" 1
239 1 35 CYS H 1 37 ASP H 2.000 . 5.000 4.031 3.957 4.119 . 0 0 "[ . 1 .]" 1
240 1 38 MET H 1 38 MET HB2 2.000 . 3.000 2.479 2.212 2.706 . 0 0 "[ . 1 .]" 1
241 1 37 ASP H 1 38 MET H 2.000 . 2.700 2.613 2.453 2.707 0.007 9 0 "[ . 1 .]" 1
242 1 37 ASP HA 1 38 MET H 2.000 . 5.000 3.575 3.566 3.580 . 0 0 "[ . 1 .]" 1
243 1 37 ASP HB3 1 38 MET H 2.000 . 5.000 3.132 3.039 3.218 . 0 0 "[ . 1 .]" 1
244 1 37 ASP HB2 1 38 MET H 2.000 . 3.500 2.627 2.560 2.698 . 0 0 "[ . 1 .]" 1
245 1 35 CYS HA 1 38 MET H 2.000 . 5.500 3.420 3.165 3.633 . 0 0 "[ . 1 .]" 1
246 1 39 TRP H 1 39 TRP HB3 2.000 . 3.000 2.433 2.398 2.471 . 0 0 "[ . 1 .]" 1
247 1 39 TRP H 1 39 TRP HB2 2.000 . 3.000 2.761 2.720 2.820 . 0 0 "[ . 1 .]" 1
248 1 38 MET H 1 39 TRP H 2.000 . 2.700 2.562 2.514 2.594 . 0 0 "[ . 1 .]" 1
249 1 38 MET HA 1 39 TRP H 2.000 . 5.000 3.462 3.455 3.465 . 0 0 "[ . 1 .]" 1
250 1 38 MET HB2 1 39 TRP H 2.000 . 3.500 3.025 2.984 3.125 . 0 0 "[ . 1 .]" 1
251 1 36 VAL HA 1 39 TRP H 2.000 . 3.500 3.528 3.486 3.572 0.072 12 0 "[ . 1 .]" 1
252 1 40 LEU H 1 40 LEU HB3 2.000 . 5.000 3.571 3.536 3.595 . 0 0 "[ . 1 .]" 1
253 1 40 LEU H 1 40 LEU HB2 2.000 . 3.000 2.310 2.237 2.373 . 0 0 "[ . 1 .]" 1
254 1 40 LEU H 1 40 LEU HG 2.000 . 3.000 2.575 2.463 2.742 . 0 0 "[ . 1 .]" 1
255 1 39 TRP H 1 40 LEU H 2.000 . 2.700 2.391 2.333 2.421 . 0 0 "[ . 1 .]" 1
256 1 39 TRP HA 1 40 LEU H 2.000 . 5.000 3.463 3.446 3.476 . 0 0 "[ . 1 .]" 1
257 1 39 TRP HB3 1 40 LEU H 2.000 . 3.500 3.033 2.963 3.089 . 0 0 "[ . 1 .]" 1
258 1 39 TRP HB2 1 40 LEU H 2.000 . 5.000 4.157 4.096 4.217 . 0 0 "[ . 1 .]" 1
259 1 39 TRP HD1 1 40 LEU H 2.000 . 4.000 4.020 3.911 4.070 0.070 2 0 "[ . 1 .]" 1
260 1 36 VAL HA 1 40 LEU H 2.000 . 6.000 4.535 4.427 4.657 . 0 0 "[ . 1 .]" 1
261 1 37 ASP HA 1 40 LEU H 2.000 . 3.500 3.306 3.164 3.388 . 0 0 "[ . 1 .]" 1
262 1 41 GLY H 1 41 GLY HA2 2.000 . 2.700 2.432 2.404 2.450 . 0 0 "[ . 1 .]" 1
263 1 40 LEU H 1 41 GLY H 2.000 . 2.700 2.887 2.873 2.904 0.204 1 0 "[ . 1 .]" 1
264 1 40 LEU HA 1 41 GLY H 2.000 . 5.000 3.542 3.531 3.547 . 0 0 "[ . 1 .]" 1
265 1 40 LEU HB3 1 41 GLY H 2.000 . 5.000 2.802 2.636 3.002 . 0 0 "[ . 1 .]" 1
266 1 40 LEU HB2 1 41 GLY H 2.000 . 3.500 2.135 1.964 2.402 . 0 0 "[ . 1 .]" 1
267 1 37 ASP HA 1 41 GLY H 2.000 . 6.000 4.736 4.443 5.083 . 0 0 "[ . 1 .]" 1
268 1 38 MET HA 1 41 GLY H 2.000 . 5.000 4.040 3.951 4.162 . 0 0 "[ . 1 .]" 1
269 1 45 THR H 1 45 THR MG 2.000 . 5.000 3.105 2.744 3.351 . 0 0 "[ . 1 .]" 1
270 1 43 HIS QB 1 45 THR H 2.000 . 5.000 2.901 2.691 3.108 . 0 0 "[ . 1 .]" 1
271 1 46 CYS H 1 46 CYS HB3 2.000 . 3.500 2.522 2.413 2.602 . 0 0 "[ . 1 .]" 1
272 1 46 CYS H 1 46 CYS HB2 2.000 . 3.500 2.327 2.235 2.435 . 0 0 "[ . 1 .]" 1
273 1 45 THR HA 1 46 CYS H 2.000 . 2.700 2.579 2.557 2.599 . 0 0 "[ . 1 .]" 1
274 1 45 THR HB 1 46 CYS H 2.000 . 4.000 2.023 1.965 2.116 . 0 0 "[ . 1 .]" 1
275 1 45 THR MG 1 46 CYS H 2.000 . 6.500 3.522 3.318 3.695 . 0 0 "[ . 1 .]" 1
276 1 24 LEU MD1 1 46 CYS H 2.000 . 7.500 2.928 2.721 3.188 . 0 0 "[ . 1 .]" 1
277 1 46 CYS H 1 52 THR HA 2.000 . 3.500 3.304 3.080 3.507 0.007 14 0 "[ . 1 .]" 1
278 1 48 LEU H 1 48 LEU HB3 2.000 . 3.000 2.607 2.468 2.724 . 0 0 "[ . 1 .]" 1
279 1 48 LEU H 1 48 LEU HB2 2.000 . 3.000 2.734 2.573 2.863 . 0 0 "[ . 1 .]" 1
280 1 48 LEU H 1 48 LEU HG 2.000 . 5.000 4.446 4.357 4.518 . 0 0 "[ . 1 .]" 1
281 1 47 PRO HD3 1 48 LEU H 2.000 . 6.000 3.923 3.886 3.962 . 0 0 "[ . 1 .]" 1
282 1 47 PRO HD2 1 48 LEU H 2.000 . 3.500 2.633 2.565 2.694 . 0 0 "[ . 1 .]" 1
283 1 31 PHE QD 1 48 LEU H 2.000 . 8.500 4.747 4.657 4.847 . 0 0 "[ . 1 .]" 1
284 1 31 PHE QE 1 48 LEU H 2.000 . 7.500 3.258 3.219 3.306 . 0 0 "[ . 1 .]" 1
285 1 31 PHE HZ 1 48 LEU H 2.000 . 4.000 2.470 2.375 2.546 . 0 0 "[ . 1 .]" 1
286 1 46 CYS QB 1 48 LEU H 2.000 . 6.500 3.762 3.670 3.855 . 0 0 "[ . 1 .]" 1
287 1 49 CYS H 1 49 CYS HB3 2.000 . 3.500 2.831 2.790 2.879 . 0 0 "[ . 1 .]" 1
288 1 48 LEU H 1 49 CYS H 2.000 . 2.700 2.429 2.340 2.498 . 0 0 "[ . 1 .]" 1
289 1 48 LEU HA 1 49 CYS H 2.000 . 5.000 3.573 3.567 3.576 . 0 0 "[ . 1 .]" 1
290 1 48 LEU HB3 1 49 CYS H 2.000 . 3.500 2.682 2.661 2.710 . 0 0 "[ . 1 .]" 1
291 1 48 LEU HB2 1 49 CYS H 2.000 . 5.000 3.926 3.838 4.011 . 0 0 "[ . 1 .]" 1
292 1 48 LEU HG 1 49 CYS H 2.000 . 5.000 3.920 3.579 4.120 . 0 0 "[ . 1 .]" 1
293 1 46 CYS HB3 1 49 CYS H 2.000 . 3.000 3.043 3.025 3.064 0.064 14 0 "[ . 1 .]" 1
294 1 46 CYS HB2 1 49 CYS H 2.000 . 5.000 4.465 4.418 4.512 . 0 0 "[ . 1 .]" 1
295 1 49 CYS H 1 50 ARG HA 2.000 . 5.000 4.298 4.265 4.320 . 0 0 "[ . 1 .]" 1
296 1 50 ARG H 1 50 ARG HA 2.000 . 2.700 2.387 2.380 2.392 . 0 0 "[ . 1 .]" 1
297 1 50 ARG H 1 50 ARG QB 2.000 . 5.000 3.504 3.493 3.516 . 0 0 "[ . 1 .]" 1
298 1 50 ARG H 1 50 ARG QG 2.000 . 5.000 3.110 3.009 3.154 . 0 0 "[ . 1 .]" 1
299 1 49 CYS H 1 50 ARG H 2.000 . 2.700 2.179 2.150 2.202 . 0 0 "[ . 1 .]" 1
300 1 49 CYS HA 1 50 ARG H 2.000 . 5.000 3.563 3.556 3.568 . 0 0 "[ . 1 .]" 1
301 1 26 ARG QD 1 50 ARG H 2.000 . 6.500 6.150 6.000 6.201 . 0 0 "[ . 1 .]" 1
302 1 45 THR HB 1 50 ARG H 2.000 . 5.000 4.544 4.502 4.585 . 0 0 "[ . 1 .]" 1
303 1 46 CYS HB3 1 50 ARG H 2.000 . 2.700 1.782 1.757 1.809 0.043 3 0 "[ . 1 .]" 1
304 1 46 CYS HB2 1 50 ARG H 2.000 . 5.000 3.509 3.471 3.550 . 0 0 "[ . 1 .]" 1
305 1 51 LEU H 1 51 LEU HB3 2.000 . 3.500 3.582 3.527 3.626 0.126 13 0 "[ . 1 .]" 1
306 1 51 LEU H 1 51 LEU HB2 2.000 . 2.700 2.368 2.262 2.493 . 0 0 "[ . 1 .]" 1
307 1 51 LEU H 1 51 LEU HG 2.000 . 3.500 2.663 2.350 2.801 . 0 0 "[ . 1 .]" 1
308 1 51 LEU H 1 51 LEU MD2 2.000 . 7.500 3.928 3.810 3.976 . 0 0 "[ . 1 .]" 1
309 1 50 ARG H 1 51 LEU H 2.000 . 2.700 2.118 2.064 2.259 . 0 0 "[ . 1 .]" 1
310 1 50 ARG HA 1 51 LEU H 2.000 . 5.000 2.814 2.718 2.954 . 0 0 "[ . 1 .]" 1
311 1 46 CYS HB3 1 51 LEU H 2.000 . 3.000 1.848 1.781 2.087 0.019 9 0 "[ . 1 .]" 1
312 1 46 CYS HB2 1 51 LEU H 2.000 . 6.000 2.751 2.595 3.117 . 0 0 "[ . 1 .]" 1
313 1 52 THR H 1 52 THR HB 2.000 . 3.500 2.921 2.907 2.964 . 0 0 "[ . 1 .]" 1
314 1 52 THR H 1 52 THR MG 2.000 . 6.500 1.865 1.816 1.909 . 0 0 "[ . 1 .]" 1
315 1 51 LEU HA 1 52 THR H 2.000 . 2.700 2.295 2.248 2.339 . 0 0 "[ . 1 .]" 1
316 1 51 LEU QB 1 52 THR H 2.000 . 5.000 3.734 3.626 3.820 . 0 0 "[ . 1 .]" 1
317 1 51 LEU QD 1 52 THR H 2.000 . 7.500 3.891 3.705 4.203 . 0 0 "[ . 1 .]" 1
318 1 53 VAL H 1 53 VAL HB 2.000 . 3.000 2.878 2.660 2.978 . 0 0 "[ . 1 .]" 1
319 1 53 VAL H 1 53 VAL MG1 2.000 . 6.500 3.842 3.750 3.914 . 0 0 "[ . 1 .]" 1
320 1 53 VAL H 1 53 VAL MG2 2.000 . 5.000 2.111 1.892 2.310 . 0 0 "[ . 1 .]" 1
321 1 52 THR HA 1 53 VAL H 2.000 . 2.700 2.302 2.220 2.331 . 0 0 "[ . 1 .]" 1
322 1 52 THR HB 1 53 VAL H 2.000 . 3.500 3.600 3.569 3.711 0.211 13 0 "[ . 1 .]" 1
323 1 52 THR MG 1 53 VAL H 2.000 . 5.000 4.053 4.014 4.166 . 0 0 "[ . 1 .]" 1
324 1 45 THR HA 1 53 VAL H 2.000 . 3.000 2.987 2.804 3.042 0.042 11 0 "[ . 1 .]" 1
325 1 54 VAL H 1 54 VAL HB 2.000 . 3.500 3.586 3.563 3.620 0.120 8 0 "[ . 1 .]" 1
326 1 54 VAL H 1 54 VAL MG1 2.000 . 4.200 2.775 1.876 3.272 . 0 0 "[ . 1 .]" 1
327 1 53 VAL H 1 54 VAL H 2.000 . 2.700 2.140 1.868 2.456 . 0 0 "[ . 1 .]" 1
328 1 53 VAL HA 1 54 VAL H 2.000 . 5.000 3.474 3.350 3.579 . 0 0 "[ . 1 .]" 1
329 1 53 VAL HB 1 54 VAL H 2.000 . 5.000 2.999 2.419 3.493 . 0 0 "[ . 1 .]" 1
330 1 52 THR MG 1 54 VAL H 2.000 . 5.500 4.366 3.716 4.594 . 0 0 "[ . 1 .]" 1
331 1 54 VAL HA 1 55 VAL H 2.000 . 2.700 2.298 2.188 2.471 . 0 0 "[ . 1 .]" 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 204
_Distance_constraint_stats_list.Viol_count 331
_Distance_constraint_stats_list.Viol_total 360.360
_Distance_constraint_stats_list.Viol_max 0.311
_Distance_constraint_stats_list.Viol_rms 0.0309
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0726
_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 6 VAL 0.622 0.234 3 0 "[ . 1 .]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 9 ALA 0.401 0.117 10 0 "[ . 1 .]"
1 10 VAL 0.121 0.012 4 0 "[ . 1 .]"
1 11 CYS 4.217 0.311 5 0 "[ . 1 .]"
1 12 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 15 LEU 1.238 0.234 3 0 "[ . 1 .]"
1 19 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 20 GLU 0.001 0.001 15 0 "[ . 1 .]"
1 21 ALA 1.952 0.191 13 0 "[ . 1 .]"
1 22 ARG 0.217 0.025 14 0 "[ . 1 .]"
1 23 PHE 1.248 0.131 9 0 "[ . 1 .]"
1 24 LEU 1.776 0.100 1 0 "[ . 1 .]"
1 25 PRO 0.785 0.175 4 0 "[ . 1 .]"
1 26 ARG 2.864 0.169 9 0 "[ . 1 .]"
1 27 CYS 0.496 0.045 1 0 "[ . 1 .]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 29 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 30 GLY 1.248 0.131 9 0 "[ . 1 .]"
1 31 PHE 2.324 0.202 12 0 "[ . 1 .]"
1 32 HIS 3.901 0.202 12 0 "[ . 1 .]"
1 33 ALA 0.210 0.025 14 0 "[ . 1 .]"
1 34 GLU 0.407 0.049 7 0 "[ . 1 .]"
1 35 CYS 6.147 0.311 5 0 "[ . 1 .]"
1 36 VAL 1.370 0.107 6 0 "[ . 1 .]"
1 37 ASP 1.242 0.072 4 0 "[ . 1 .]"
1 38 MET 0.000 0.000 . 0 "[ . 1 .]"
1 39 TRP 3.014 0.117 13 0 "[ . 1 .]"
1 40 LEU 0.836 0.072 4 0 "[ . 1 .]"
1 44 SER 0.000 0.000 . 0 "[ . 1 .]"
1 45 THR 0.983 0.088 13 0 "[ . 1 .]"
1 46 CYS 1.320 0.100 1 0 "[ . 1 .]"
1 47 PRO 3.126 0.117 13 0 "[ . 1 .]"
1 48 LEU 0.401 0.117 10 0 "[ . 1 .]"
1 49 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 50 ARG 0.214 0.032 6 0 "[ . 1 .]"
1 51 LEU 3.359 0.169 9 0 "[ . 1 .]"
1 52 THR 0.769 0.088 13 0 "[ . 1 .]"
1 53 VAL 1.241 0.175 4 0 "[ . 1 .]"
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 8 CYS HA 1 15 LEU MD1 2.000 . 6.500 4.174 3.962 4.670 . 0 0 "[ . 1 .]" 2
2 1 8 CYS HA 1 15 LEU MD2 2.000 . 6.500 4.798 4.221 5.076 . 0 0 "[ . 1 .]" 2
3 1 8 CYS HA 1 31 PHE HA 2.000 . 4.000 3.092 2.559 3.416 . 0 0 "[ . 1 .]" 2
4 1 8 CYS HA 1 31 PHE QD 2.000 . 5.000 2.657 2.353 2.972 . 0 0 "[ . 1 .]" 2
5 1 9 ALA HA 1 12 LEU MD2 2.000 . 6.500 2.368 1.904 3.086 . 0 0 "[ . 1 .]" 2
6 1 9 ALA MB 1 31 PHE QD 2.000 . 9.000 3.257 2.985 3.602 . 0 0 "[ . 1 .]" 2
7 1 9 ALA MB 1 31 PHE QE 2.000 . 7.000 2.011 1.805 2.326 . 0 0 "[ . 1 .]" 2
8 1 9 ALA MB 1 31 PHE HZ 2.000 . 5.000 3.802 3.452 4.027 . 0 0 "[ . 1 .]" 2
9 1 9 ALA MB 1 48 LEU HA 2.000 . 6.500 3.037 2.648 3.574 . 0 0 "[ . 1 .]" 2
10 1 9 ALA MB 1 48 LEU HB2 2.000 . 5.000 2.381 1.910 2.873 . 0 0 "[ . 1 .]" 2
11 1 9 ALA MB 1 48 LEU MD1 2.000 . 6.000 1.915 1.683 2.293 0.117 10 0 "[ . 1 .]" 2
12 1 9 ALA MB 1 48 LEU MD2 2.000 . 6.500 3.491 2.905 3.774 . 0 0 "[ . 1 .]" 2
13 1 10 VAL HB 1 35 CYS HB3 2.000 . 2.700 1.793 1.788 1.799 0.012 4 0 "[ . 1 .]" 2
14 1 10 VAL HB 1 35 CYS HB2 2.000 . 3.500 2.678 2.589 2.721 . 0 0 "[ . 1 .]" 2
15 1 9 ALA MB 1 10 VAL MG2 2.000 . 6.500 3.076 2.932 3.281 . 0 0 "[ . 1 .]" 2
16 1 10 VAL MG2 1 31 PHE QD 2.000 . 7.500 3.296 2.382 3.644 . 0 0 "[ . 1 .]" 2
17 1 10 VAL MG2 1 31 PHE QE 2.000 . 9.000 4.341 3.619 4.633 . 0 0 "[ . 1 .]" 2
18 1 10 VAL MG2 1 35 CYS HB3 2.000 . 4.000 2.745 2.689 2.804 . 0 0 "[ . 1 .]" 2
19 1 10 VAL MG2 1 35 CYS HB2 2.000 . 6.500 3.185 2.694 3.317 . 0 0 "[ . 1 .]" 2
20 1 10 VAL MG2 1 36 VAL HA 2.000 . 5.000 3.246 3.062 3.405 . 0 0 "[ . 1 .]" 2
21 1 10 VAL MG2 1 39 TRP QB 2.000 . 8.000 1.969 1.789 2.477 0.011 8 0 "[ . 1 .]" 2
22 1 10 VAL MG2 1 39 TRP HE3 2.000 . 6.500 2.388 1.850 3.494 . 0 0 "[ . 1 .]" 2
23 1 10 VAL MG1 1 11 CYS HA 2.000 . 6.500 3.474 3.271 3.874 . 0 0 "[ . 1 .]" 2
24 1 10 VAL MG1 1 11 CYS HB3 2.000 . 5.000 3.152 2.984 3.738 . 0 0 "[ . 1 .]" 2
25 1 10 VAL MG1 1 11 CYS HB2 2.000 . 6.500 4.463 4.272 5.015 . 0 0 "[ . 1 .]" 2
26 1 10 VAL MG1 1 35 CYS HA 2.000 . 6.500 2.759 2.588 2.981 . 0 0 "[ . 1 .]" 2
27 1 10 VAL MG1 1 35 CYS HB3 2.000 . 4.200 1.890 1.827 1.935 . 0 0 "[ . 1 .]" 2
28 1 10 VAL MG1 1 35 CYS HB2 2.000 . 6.500 3.319 3.145 3.356 . 0 0 "[ . 1 .]" 2
29 1 10 VAL MG1 1 39 TRP HB3 2.000 . 6.500 4.314 3.710 4.532 . 0 0 "[ . 1 .]" 2
30 1 10 VAL MG1 1 39 TRP HE3 2.000 . 5.000 3.200 2.705 3.513 . 0 0 "[ . 1 .]" 2
31 1 7 GLU QB 1 12 LEU HA 2.000 . 5.000 3.554 3.349 3.724 . 0 0 "[ . 1 .]" 2
32 1 7 GLU QG 1 12 LEU HA 2.000 . 4.500 4.131 4.087 4.163 . 0 0 "[ . 1 .]" 2
33 1 6 VAL MG1 1 15 LEU MD1 2.000 . 8.000 2.305 1.566 3.365 0.234 3 0 "[ . 1 .]" 2
34 1 8 CYS HB2 1 15 LEU MD1 2.000 . 5.000 3.943 3.822 4.053 . 0 0 "[ . 1 .]" 2
35 1 6 VAL MG1 1 15 LEU MD2 2.000 . 8.000 4.235 3.452 5.117 . 0 0 "[ . 1 .]" 2
36 1 6 VAL MG2 1 15 LEU MD2 2.000 . 8.000 5.390 5.049 5.518 . 0 0 "[ . 1 .]" 2
37 1 8 CYS HB2 1 15 LEU MD2 2.000 . 5.000 3.603 2.818 3.954 . 0 0 "[ . 1 .]" 2
38 1 15 LEU MD2 1 23 PHE HZ 2.000 . 6.500 4.676 3.738 5.206 . 0 0 "[ . 1 .]" 2
39 1 19 GLU HB3 1 32 HIS HD2 2.000 . 5.000 2.128 1.871 2.626 . 0 0 "[ . 1 .]" 2
40 1 19 GLU HB2 1 32 HIS HD2 2.000 . 5.000 3.092 2.457 3.635 . 0 0 "[ . 1 .]" 2
41 1 19 GLU QG 1 32 HIS HD2 2.000 . 6.500 3.524 3.029 4.054 . 0 0 "[ . 1 .]" 2
42 1 15 LEU MD1 1 21 ALA HA 2.000 . 6.500 4.920 4.234 5.256 . 0 0 "[ . 1 .]" 2
43 1 15 LEU MD2 1 21 ALA HA 2.000 . 6.500 3.496 3.260 3.650 . 0 0 "[ . 1 .]" 2
44 1 21 ALA HA 1 32 HIS HA 2.000 . 2.700 1.927 1.807 2.103 . 0 0 "[ . 1 .]" 2
45 1 15 LEU MD1 1 21 ALA MB 2.000 . 6.500 2.780 1.949 3.102 . 0 0 "[ . 1 .]" 2
46 1 15 LEU MD2 1 21 ALA MB 2.000 . 6.500 1.800 1.609 2.029 0.191 13 0 "[ . 1 .]" 2
47 1 21 ALA MB 1 23 PHE QE 2.000 . 7.500 2.927 2.113 3.655 . 0 0 "[ . 1 .]" 2
48 1 21 ALA MB 1 23 PHE HZ 2.000 . 6.500 3.268 2.891 3.940 . 0 0 "[ . 1 .]" 2
49 1 23 PHE HA 1 24 LEU MD2 2.000 . 6.500 3.438 3.092 3.999 . 0 0 "[ . 1 .]" 2
50 1 23 PHE HA 1 30 GLY HA3 2.000 . 3.500 3.583 3.548 3.631 0.131 9 0 "[ . 1 .]" 2
51 1 23 PHE HA 1 30 GLY HA2 2.000 . 2.700 2.162 2.044 2.324 . 0 0 "[ . 1 .]" 2
52 1 24 LEU HB3 1 53 VAL HB 2.000 . 5.000 5.030 5.013 5.062 0.062 5 0 "[ . 1 .]" 2
53 1 24 LEU HG 1 31 PHE QD 2.000 . 7.500 3.545 3.291 3.838 . 0 0 "[ . 1 .]" 2
54 1 24 LEU HG 1 31 PHE QE 2.000 . 7.500 3.336 2.924 3.791 . 0 0 "[ . 1 .]" 2
55 1 24 LEU MD1 1 31 PHE QD 2.000 . 9.000 3.776 3.222 4.055 . 0 0 "[ . 1 .]" 2
56 1 24 LEU MD1 1 31 PHE QE 2.000 . 7.500 3.177 2.585 3.535 . 0 0 "[ . 1 .]" 2
57 1 24 LEU MD1 1 36 VAL MG2 2.000 . 6.500 3.965 3.770 4.164 . 0 0 "[ . 1 .]" 2
58 1 24 LEU MD1 1 46 CYS HA 2.000 . 4.200 1.975 1.830 2.118 . 0 0 "[ . 1 .]" 2
59 1 24 LEU MD1 1 46 CYS HB3 2.000 . 7.500 3.051 3.017 3.085 . 0 0 "[ . 1 .]" 2
60 1 24 LEU MD1 1 46 CYS HB2 2.000 . 4.200 1.712 1.700 1.733 0.100 1 0 "[ . 1 .]" 2
61 1 24 LEU MD1 1 47 PRO HD3 2.000 . 6.500 3.360 3.072 3.567 . 0 0 "[ . 1 .]" 2
62 1 24 LEU MD1 1 47 PRO HD2 2.000 . 5.000 3.073 2.707 3.328 . 0 0 "[ . 1 .]" 2
63 1 24 LEU MD1 1 53 VAL HB 2.000 . 6.500 4.604 4.321 5.172 . 0 0 "[ . 1 .]" 2
64 1 24 LEU MD1 1 53 VAL MG1 2.000 . 6.500 3.483 2.810 4.172 . 0 0 "[ . 1 .]" 2
65 1 24 LEU MD1 1 53 VAL MG2 2.000 . 5.700 2.104 1.819 2.647 . 0 0 "[ . 1 .]" 2
66 1 24 LEU MD2 1 25 PRO QD 2.000 . 6.000 2.778 2.680 2.894 . 0 0 "[ . 1 .]" 2
67 1 24 LEU MD2 1 31 PHE QE 2.000 . 7.500 4.453 3.989 4.747 . 0 0 "[ . 1 .]" 2
68 1 24 LEU MD2 1 46 CYS HA 2.000 . 7.500 3.893 3.619 3.983 . 0 0 "[ . 1 .]" 2
69 1 24 LEU MD2 1 46 CYS HB2 2.000 . 6.500 4.211 3.956 4.290 . 0 0 "[ . 1 .]" 2
70 1 25 PRO HD3 1 53 VAL HB 2.000 . 6.500 4.776 4.482 5.372 . 0 0 "[ . 1 .]" 2
71 1 25 PRO HD2 1 53 VAL HB 2.000 . 6.500 4.494 4.371 4.594 . 0 0 "[ . 1 .]" 2
72 1 24 LEU HA 1 25 PRO QG 2.000 . 6.500 3.906 3.823 3.965 . 0 0 "[ . 1 .]" 2
73 1 25 PRO QG 1 53 VAL HB 2.000 . 5.000 4.495 4.389 4.543 . 0 0 "[ . 1 .]" 2
74 1 25 PRO QD 1 53 VAL MG1 2.000 . 8.000 1.782 1.625 2.025 0.175 4 0 "[ . 1 .]" 2
75 1 26 ARG HB3 1 51 LEU MD2 2.000 . 5.000 2.442 1.969 3.212 . 0 0 "[ . 1 .]" 2
76 1 26 ARG HB2 1 51 LEU MD2 2.000 . 5.000 3.325 3.052 3.839 . 0 0 "[ . 1 .]" 2
77 1 26 ARG HG3 1 51 LEU HB3 2.000 . 5.000 2.988 2.550 4.065 . 0 0 "[ . 1 .]" 2
78 1 26 ARG HG3 1 51 LEU HB2 2.000 . 3.500 3.631 3.560 3.669 0.169 9 0 "[ . 1 .]" 2
79 1 26 ARG HG2 1 51 LEU MD2 2.000 . 6.500 4.431 3.956 5.335 . 0 0 "[ . 1 .]" 2
80 1 26 ARG QD 1 51 LEU MD1 2.000 . 8.000 3.382 3.213 3.481 . 0 0 "[ . 1 .]" 2
81 1 27 CYS HA 1 51 LEU MD1 2.000 . 6.500 3.251 3.155 3.296 . 0 0 "[ . 1 .]" 2
82 1 27 CYS HB3 1 51 LEU HB3 2.000 . 5.000 4.633 4.454 5.029 0.029 14 0 "[ . 1 .]" 2
83 1 27 CYS HB3 1 51 LEU HB2 2.000 . 5.000 3.928 3.782 4.210 . 0 0 "[ . 1 .]" 2
84 1 27 CYS HB3 1 51 LEU MD1 2.000 . 4.200 1.786 1.755 1.878 0.045 1 0 "[ . 1 .]" 2
85 1 27 CYS HB3 1 51 LEU MD2 2.000 . 5.000 4.147 4.066 4.185 . 0 0 "[ . 1 .]" 2
86 1 27 CYS HB2 1 51 LEU MD1 2.000 . 5.000 3.111 3.079 3.178 . 0 0 "[ . 1 .]" 2
87 1 25 PRO QD 1 28 GLY QA 2.000 . 8.000 5.105 4.924 5.478 . 0 0 "[ . 1 .]" 2
88 1 29 HIS HB3 1 31 PHE QE 2.000 . 6.000 2.200 1.975 2.624 . 0 0 "[ . 1 .]" 2
89 1 29 HIS HB3 1 31 PHE HZ 2.000 . 5.000 2.204 2.046 2.652 . 0 0 "[ . 1 .]" 2
90 1 29 HIS HB3 1 48 LEU MD1 2.000 . 6.500 5.301 5.097 5.428 . 0 0 "[ . 1 .]" 2
91 1 29 HIS HB3 1 48 LEU MD2 2.000 . 6.500 3.593 3.176 3.949 . 0 0 "[ . 1 .]" 2
92 1 24 LEU HB2 1 29 HIS HB2 2.000 . 5.000 4.285 4.063 4.635 . 0 0 "[ . 1 .]" 2
93 1 24 LEU MD1 1 29 HIS HB2 2.000 . 6.500 3.756 3.180 4.100 . 0 0 "[ . 1 .]" 2
94 1 29 HIS HB2 1 31 PHE HZ 2.000 . 5.000 3.023 2.602 3.550 . 0 0 "[ . 1 .]" 2
95 1 29 HIS HB2 1 31 PHE QE 2.000 . 6.000 1.903 1.846 2.182 . 0 0 "[ . 1 .]" 2
96 1 29 HIS HD2 1 48 LEU MD1 2.000 . 7.500 5.719 5.523 5.897 . 0 0 "[ . 1 .]" 2
97 1 29 HIS HD2 1 48 LEU MD2 2.000 . 6.000 3.279 2.992 3.566 . 0 0 "[ . 1 .]" 2
98 1 29 HIS HE1 1 49 CYS HB3 2.000 . 3.500 1.831 1.806 1.846 . 0 0 "[ . 1 .]" 2
99 1 15 LEU MD1 1 30 GLY HA3 2.000 . 6.500 3.436 3.052 3.950 . 0 0 "[ . 1 .]" 2
100 1 23 PHE QE 1 30 GLY HA3 2.000 . 7.500 2.667 2.065 3.140 . 0 0 "[ . 1 .]" 2
101 1 15 LEU MD1 1 30 GLY HA2 2.000 . 6.500 4.586 4.202 5.133 . 0 0 "[ . 1 .]" 2
102 1 22 ARG HA 1 30 GLY HA2 2.000 . 6.000 5.011 4.664 5.241 . 0 0 "[ . 1 .]" 2
103 1 23 PHE QD 1 30 GLY HA2 2.000 . 7.500 2.943 2.324 3.558 . 0 0 "[ . 1 .]" 2
104 1 23 PHE QE 1 30 GLY HA2 2.000 . 7.500 3.923 3.513 4.329 . 0 0 "[ . 1 .]" 2
105 1 15 LEU MD1 1 31 PHE HA 2.000 . 6.500 3.556 3.122 4.065 . 0 0 "[ . 1 .]" 2
106 1 15 LEU MD2 1 31 PHE HA 2.000 . 6.500 3.621 3.236 4.057 . 0 0 "[ . 1 .]" 2
107 1 31 PHE HA 1 32 HIS HE1 2.000 . 6.000 6.143 6.105 6.202 0.202 12 0 "[ . 1 .]" 2
108 1 31 PHE QB 1 35 CYS HB3 2.000 . 5.000 4.700 4.584 4.763 . 0 0 "[ . 1 .]" 2
109 1 31 PHE QB 1 35 CYS HB2 2.000 . 3.500 3.492 3.457 3.522 0.022 1 0 "[ . 1 .]" 2
110 1 31 PHE QB 1 47 PRO HD3 2.000 . 5.000 4.312 4.229 4.373 . 0 0 "[ . 1 .]" 2
111 1 31 PHE QB 1 47 PRO HD2 2.000 . 5.000 4.238 4.185 4.305 . 0 0 "[ . 1 .]" 2
112 1 31 PHE QE 1 48 LEU HB2 2.000 . 7.500 2.147 1.947 2.387 . 0 0 "[ . 1 .]" 2
113 1 31 PHE QE 1 48 LEU MD1 2.000 . 9.000 3.273 2.954 3.683 . 0 0 "[ . 1 .]" 2
114 1 31 PHE HZ 1 48 LEU HB2 2.000 . 7.500 2.230 1.871 2.825 . 0 0 "[ . 1 .]" 2
115 1 15 LEU MD1 1 32 HIS HA 2.000 . 6.500 4.963 4.556 5.241 . 0 0 "[ . 1 .]" 2
116 1 15 LEU MD2 1 32 HIS HA 2.000 . 6.500 3.165 2.930 3.365 . 0 0 "[ . 1 .]" 2
117 1 32 HIS HA 1 33 ALA MB 2.000 . 6.500 4.129 4.077 4.162 . 0 0 "[ . 1 .]" 2
118 1 32 HIS HB3 1 34 GLU QB 2.000 . 6.500 2.958 2.870 3.127 . 0 0 "[ . 1 .]" 2
119 1 32 HIS HB3 1 34 GLU QG 2.000 . 6.500 4.119 3.327 4.994 . 0 0 "[ . 1 .]" 2
120 1 8 CYS HB3 1 32 HIS HE1 2.000 . 5.000 4.097 3.155 4.340 . 0 0 "[ . 1 .]" 2
121 1 8 CYS HB2 1 32 HIS HE1 2.000 . 5.000 3.476 3.276 4.200 . 0 0 "[ . 1 .]" 2
122 1 13 ALA MB 1 32 HIS HE1 2.000 . 5.000 2.237 1.854 2.610 . 0 0 "[ . 1 .]" 2
123 1 22 ARG QB 1 33 ALA HA 2.000 . 4.200 3.738 3.682 3.801 . 0 0 "[ . 1 .]" 2
124 1 22 ARG HG3 1 33 ALA HA 2.000 . 5.000 2.055 1.954 2.195 . 0 0 "[ . 1 .]" 2
125 1 22 ARG HG2 1 33 ALA HA 2.000 . 3.500 3.511 3.475 3.525 0.025 14 0 "[ . 1 .]" 2
126 1 22 ARG QD 1 33 ALA HA 2.000 . 7.500 2.435 1.937 2.867 . 0 0 "[ . 1 .]" 2
127 1 33 ALA HA 1 36 VAL MG1 2.000 . 5.000 1.921 1.787 2.022 0.013 8 0 "[ . 1 .]" 2
128 1 33 ALA HA 1 36 VAL MG2 2.000 . 6.500 4.261 4.097 4.398 . 0 0 "[ . 1 .]" 2
129 1 20 GLU HA 1 33 ALA MB 2.000 . 6.500 4.075 3.893 4.475 . 0 0 "[ . 1 .]" 2
130 1 20 GLU QB 1 33 ALA MB 2.000 . 6.500 2.015 1.799 2.450 0.001 15 0 "[ . 1 .]" 2
131 1 20 GLU QG 1 33 ALA MB 2.000 . 6.500 3.703 3.400 4.159 . 0 0 "[ . 1 .]" 2
132 1 22 ARG QB 1 33 ALA MB 2.000 . 6.500 4.334 4.234 4.414 . 0 0 "[ . 1 .]" 2
133 1 22 ARG QD 1 33 ALA MB 2.000 . 8.000 2.904 2.401 3.522 . 0 0 "[ . 1 .]" 2
134 1 33 ALA MB 1 34 GLU HA 2.000 . 6.500 3.903 3.881 3.943 . 0 0 "[ . 1 .]" 2
135 1 33 ALA MB 1 34 GLU QG 2.000 . 6.500 3.325 2.974 4.283 . 0 0 "[ . 1 .]" 2
136 1 33 ALA MB 1 36 VAL MG1 2.000 . 6.500 3.309 3.181 3.387 . 0 0 "[ . 1 .]" 2
137 1 34 GLU HA 1 37 ASP HB3 2.000 . 6.000 4.272 4.237 4.305 . 0 0 "[ . 1 .]" 2
138 1 34 GLU HA 1 37 ASP HB2 2.000 . 2.700 2.727 2.712 2.749 0.049 7 0 "[ . 1 .]" 2
139 1 34 GLU QB 1 38 MET QG 2.000 . 6.500 3.988 3.578 4.491 . 0 0 "[ . 1 .]" 2
140 1 34 GLU QB 1 35 CYS HA 2.000 . 6.500 3.873 3.833 3.913 . 0 0 "[ . 1 .]" 2
141 1 35 CYS HA 1 38 MET HB2 2.000 . 3.500 2.858 2.708 3.009 . 0 0 "[ . 1 .]" 2
142 1 32 HIS HB2 1 35 CYS HB3 2.000 . 5.000 3.670 3.644 3.693 . 0 0 "[ . 1 .]" 2
143 1 11 CYS HA 1 35 CYS HB2 2.000 . 6.000 6.281 6.240 6.311 0.311 5 0 "[ . 1 .]" 2
144 1 32 HIS HB3 1 35 CYS HB2 2.000 . 3.500 3.617 3.596 3.646 0.146 10 0 "[ . 1 .]" 2
145 1 32 HIS HB2 1 35 CYS HB2 2.000 . 2.700 2.173 2.136 2.206 . 0 0 "[ . 1 .]" 2
146 1 36 VAL HA 1 39 TRP HB3 2.000 . 3.000 2.448 2.275 2.656 . 0 0 "[ . 1 .]" 2
147 1 21 ALA HA 1 36 VAL HB 2.000 . 5.000 5.089 5.067 5.107 0.107 6 0 "[ . 1 .]" 2
148 1 31 PHE QB 1 36 VAL HB 2.000 . 2.700 2.273 2.049 2.396 . 0 0 "[ . 1 .]" 2
149 1 31 PHE QD 1 36 VAL HB 2.000 . 7.500 4.278 4.095 4.380 . 0 0 "[ . 1 .]" 2
150 1 22 ARG QB 1 36 VAL MG1 2.000 . 6.500 2.686 2.512 2.874 . 0 0 "[ . 1 .]" 2
151 1 22 ARG HG3 1 36 VAL MG1 2.000 . 5.000 2.414 2.210 2.530 . 0 0 "[ . 1 .]" 2
152 1 22 ARG HG2 1 36 VAL MG1 2.000 . 5.000 3.819 3.688 3.951 . 0 0 "[ . 1 .]" 2
153 1 22 ARG QD 1 36 VAL MG1 2.000 . 6.500 2.109 1.779 2.627 0.021 15 0 "[ . 1 .]" 2
154 1 31 PHE QB 1 36 VAL MG1 2.000 . 5.000 3.670 3.513 3.781 . 0 0 "[ . 1 .]" 2
155 1 31 PHE QD 1 36 VAL MG1 2.000 . 9.000 5.104 4.911 5.232 . 0 0 "[ . 1 .]" 2
156 1 36 VAL MG1 1 37 ASP HA 2.000 . 6.500 3.135 2.977 3.235 . 0 0 "[ . 1 .]" 2
157 1 31 PHE QB 1 36 VAL MG2 2.000 . 5.000 2.483 2.213 2.700 . 0 0 "[ . 1 .]" 2
158 1 31 PHE QD 1 36 VAL MG2 2.000 . 7.500 3.289 2.978 3.497 . 0 0 "[ . 1 .]" 2
159 1 31 PHE QE 1 36 VAL MG2 2.000 . 9.000 4.776 4.510 4.973 . 0 0 "[ . 1 .]" 2
160 1 36 VAL MG2 1 39 TRP QB 2.000 . 7.000 3.385 3.253 3.506 . 0 0 "[ . 1 .]" 2
161 1 36 VAL MG2 1 40 LEU HG 2.000 . 5.000 3.386 3.103 3.699 . 0 0 "[ . 1 .]" 2
162 1 36 VAL MG2 1 40 LEU MD1 2.000 . 6.500 3.434 2.593 4.286 . 0 0 "[ . 1 .]" 2
163 1 37 ASP HA 1 40 LEU HB3 2.000 . 5.000 4.512 4.412 4.558 . 0 0 "[ . 1 .]" 2
164 1 37 ASP HA 1 40 LEU HB2 2.000 . 3.000 3.056 3.031 3.072 0.072 4 0 "[ . 1 .]" 2
165 1 37 ASP HA 1 40 LEU MD1 2.000 . 5.000 2.218 1.854 2.835 . 0 0 "[ . 1 .]" 2
166 1 37 ASP HB3 1 38 MET QG 2.000 . 5.000 3.723 3.359 4.084 . 0 0 "[ . 1 .]" 2
167 1 37 ASP HB2 1 38 MET QG 2.000 . 6.500 3.603 3.256 4.112 . 0 0 "[ . 1 .]" 2
168 1 10 VAL MG1 1 39 TRP QB 2.000 . 7.000 2.932 2.315 3.185 . 0 0 "[ . 1 .]" 2
169 1 39 TRP QB 1 40 LEU MD2 2.000 . 6.500 4.407 3.778 4.527 . 0 0 "[ . 1 .]" 2
170 1 36 VAL HA 1 39 TRP HD1 2.000 . 5.000 4.239 4.040 4.498 . 0 0 "[ . 1 .]" 2
171 1 39 TRP HD1 1 40 LEU HA 2.000 . 5.000 3.321 3.219 3.416 . 0 0 "[ . 1 .]" 2
172 1 39 TRP HD1 1 40 LEU HG 2.000 . 5.000 3.864 3.039 4.726 . 0 0 "[ . 1 .]" 2
173 1 39 TRP HD1 1 40 LEU MD2 2.000 . 6.000 3.350 2.776 3.620 . 0 0 "[ . 1 .]" 2
174 1 39 TRP HD1 1 47 PRO HD3 2.000 . 3.500 3.519 3.507 3.530 0.030 13 0 "[ . 1 .]" 2
175 1 39 TRP HD1 1 47 PRO HD2 2.000 . 5.000 5.105 5.092 5.117 0.117 13 0 "[ . 1 .]" 2
176 1 10 VAL HA 1 39 TRP HE3 2.000 . 5.000 3.880 3.396 4.269 . 0 0 "[ . 1 .]" 2
177 1 44 SER HA 1 53 VAL MG2 2.000 . 6.500 5.133 4.683 5.292 . 0 0 "[ . 1 .]" 2
178 1 45 THR HA 1 52 THR HA 2.000 . 2.700 2.080 1.954 2.134 . 0 0 "[ . 1 .]" 2
179 1 45 THR HA 1 52 THR HB 2.000 . 4.000 3.937 3.708 4.036 0.036 14 0 "[ . 1 .]" 2
180 1 45 THR HA 1 53 VAL MG2 2.000 . 5.000 2.758 2.594 3.015 . 0 0 "[ . 1 .]" 2
181 1 46 CYS HA 1 53 VAL MG2 2.000 . 6.500 4.214 3.802 4.413 . 0 0 "[ . 1 .]" 2
182 1 46 CYS HA 1 47 PRO HA 2.000 . 5.000 4.445 4.436 4.451 . 0 0 "[ . 1 .]" 2
183 1 39 TRP HZ2 1 47 PRO HA 2.000 . 3.500 2.676 2.582 2.759 . 0 0 "[ . 1 .]" 2
184 1 47 PRO HA 1 50 ARG QG 2.000 . 6.500 3.764 3.674 3.891 . 0 0 "[ . 1 .]" 2
185 1 31 PHE QE 1 47 PRO HB3 2.000 . 7.500 5.075 4.993 5.165 . 0 0 "[ . 1 .]" 2
186 1 47 PRO HB3 1 50 ARG QG 2.000 . 6.500 5.819 5.754 5.906 . 0 0 "[ . 1 .]" 2
187 1 39 TRP HZ2 1 47 PRO HG3 2.000 . 6.000 6.076 6.067 6.090 0.090 11 0 "[ . 1 .]" 2
188 1 31 PHE HZ 1 47 PRO HD3 2.000 . 5.000 4.964 4.730 5.035 0.035 5 0 "[ . 1 .]" 2
189 1 36 VAL MG2 1 47 PRO HD3 2.000 . 7.500 3.016 2.803 3.194 . 0 0 "[ . 1 .]" 2
190 1 31 PHE QE 1 47 PRO HD2 2.000 . 7.500 2.631 2.434 2.796 . 0 0 "[ . 1 .]" 2
191 1 31 PHE HZ 1 47 PRO HD2 2.000 . 3.500 3.244 2.967 3.350 . 0 0 "[ . 1 .]" 2
192 1 36 VAL MG2 1 47 PRO HD2 2.000 . 6.500 3.940 3.666 4.186 . 0 0 "[ . 1 .]" 2
193 1 48 LEU HB3 1 49 CYS HB3 2.000 . 5.000 3.816 3.684 3.948 . 0 0 "[ . 1 .]" 2
194 1 45 THR HB 1 50 ARG HA 2.000 . 2.700 2.714 2.691 2.732 0.032 6 0 "[ . 1 .]" 2
195 1 45 THR MG 1 50 ARG HA 2.000 . 5.000 4.092 4.008 4.142 . 0 0 "[ . 1 .]" 2
196 1 46 CYS HB3 1 50 ARG HA 2.000 . 5.000 2.873 2.811 2.907 . 0 0 "[ . 1 .]" 2
197 1 45 THR MG 1 51 LEU HA 2.000 . 6.500 4.312 4.057 4.555 . 0 0 "[ . 1 .]" 2
198 1 26 ARG QD 1 51 LEU HB3 2.000 . 5.000 1.740 1.727 1.755 0.073 1 0 "[ . 1 .]" 2
199 1 26 ARG QD 1 51 LEU HB2 2.000 . 5.000 2.961 2.161 3.184 . 0 0 "[ . 1 .]" 2
200 1 45 THR MG 1 52 THR HA 2.000 . 4.200 1.822 1.790 1.892 0.010 13 0 "[ . 1 .]" 2
201 1 52 THR HA 1 53 VAL MG2 2.000 . 6.500 3.161 3.057 3.302 . 0 0 "[ . 1 .]" 2
202 1 45 THR MG 1 52 THR HB 2.000 . 6.500 1.820 1.712 2.112 0.088 13 0 "[ . 1 .]" 2
203 1 26 ARG QD 1 53 VAL HA 2.000 . 6.500 3.682 2.098 4.252 . 0 0 "[ . 1 .]" 2
204 1 52 THR MG 1 53 VAL HA 2.000 . 6.500 4.632 4.480 4.816 . 0 0 "[ . 1 .]" 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 101
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.319
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0071
_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 3 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 10 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 12 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 14 GLU 0.012 0.012 6 0 "[ . 1 .]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 19 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 23 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 26 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 29 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 31 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 32 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 35 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 36 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 37 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 38 MET 0.000 0.000 . 0 "[ . 1 .]"
1 39 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 40 LEU 0.009 0.006 11 0 "[ . 1 .]"
1 43 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 45 THR 0.000 0.000 . 0 "[ . 1 .]"
1 46 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 48 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 49 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 50 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 51 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 52 THR 0.000 0.000 . 0 "[ . 1 .]"
1 53 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 54 VAL 0.000 0.000 . 0 "[ . 1 .]"
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 3 ASP HA 1 3 ASP HB3 2.000 . 2.700 2.616 2.337 2.672 . 0 0 "[ . 1 .]" 3
2 1 6 VAL HA 1 6 VAL MG1 2.000 . 4.200 2.296 2.104 2.429 . 0 0 "[ . 1 .]" 3
3 1 6 VAL HA 1 6 VAL MG2 2.000 . 4.200 2.417 2.138 2.570 . 0 0 "[ . 1 .]" 3
4 1 7 GLU HA 1 7 GLU HB3 2.000 . 2.700 2.678 2.674 2.681 . 0 0 "[ . 1 .]" 3
5 1 7 GLU HA 1 7 GLU QG 2.000 . 5.000 2.037 1.990 2.105 . 0 0 "[ . 1 .]" 3
6 1 8 CYS HA 1 8 CYS HB2 2.000 . 2.700 2.517 2.310 2.564 . 0 0 "[ . 1 .]" 3
7 1 10 VAL HA 1 10 VAL MG1 2.000 . 4.200 2.307 2.121 2.397 . 0 0 "[ . 1 .]" 3
8 1 10 VAL HA 1 10 VAL MG2 2.000 . 4.200 2.317 2.200 2.463 . 0 0 "[ . 1 .]" 3
9 1 11 CYS HA 1 11 CYS HB2 2.000 . 2.700 2.363 2.349 2.405 . 0 0 "[ . 1 .]" 3
10 1 12 LEU HA 1 12 LEU HB3 2.000 . 2.700 2.398 2.340 2.553 . 0 0 "[ . 1 .]" 3
11 1 12 LEU HA 1 12 LEU HG 2.000 . 3.500 2.939 2.556 3.277 . 0 0 "[ . 1 .]" 3
12 1 12 LEU HA 1 12 LEU MD1 2.000 . 6.500 3.919 3.802 3.955 . 0 0 "[ . 1 .]" 3
13 1 12 LEU HA 1 12 LEU MD2 2.000 . 4.200 2.318 2.053 2.603 . 0 0 "[ . 1 .]" 3
14 1 12 LEU HB3 1 12 LEU MD1 2.000 . 4.200 2.569 2.395 2.692 . 0 0 "[ . 1 .]" 3
15 1 12 LEU HB2 1 12 LEU MD1 2.000 . 4.200 2.178 2.044 2.326 . 0 0 "[ . 1 .]" 3
16 1 12 LEU HB3 1 12 LEU MD2 2.000 . 6.500 2.152 1.984 2.261 . 0 0 "[ . 1 .]" 3
17 1 12 LEU HB2 1 12 LEU MD2 2.000 . 4.200 3.146 3.107 3.177 . 0 0 "[ . 1 .]" 3
18 1 14 GLU HA 1 14 GLU QB 2.000 . 4.000 2.464 2.197 2.547 . 0 0 "[ . 1 .]" 3
19 1 14 GLU HA 1 14 GLU HG3 2.000 . 5.000 2.832 2.083 3.950 . 0 0 "[ . 1 .]" 3
20 1 14 GLU HA 1 14 GLU HG2 2.000 . 3.500 2.454 2.072 3.512 0.012 6 0 "[ . 1 .]" 3
21 1 15 LEU HA 1 15 LEU HB3 2.000 . 2.700 2.581 2.447 2.654 . 0 0 "[ . 1 .]" 3
22 1 15 LEU HA 1 15 LEU HG 2.000 . 3.500 2.561 2.426 2.768 . 0 0 "[ . 1 .]" 3
23 1 15 LEU HA 1 15 LEU MD2 2.000 . 4.200 2.265 1.837 2.511 . 0 0 "[ . 1 .]" 3
24 1 15 LEU HB3 1 15 LEU MD2 2.000 . 4.200 2.130 1.981 2.297 . 0 0 "[ . 1 .]" 3
25 1 15 LEU HB2 1 15 LEU MD2 2.000 . 6.500 3.147 3.106 3.195 . 0 0 "[ . 1 .]" 3
26 1 16 GLU HA 1 16 GLU HB3 2.000 . 2.700 2.522 2.414 2.610 . 0 0 "[ . 1 .]" 3
27 1 16 GLU HA 1 16 GLU QG 2.000 . 4.200 2.390 2.170 2.886 . 0 0 "[ . 1 .]" 3
28 1 19 GLU HA 1 19 GLU HB3 2.000 . 2.700 2.540 2.385 2.664 . 0 0 "[ . 1 .]" 3
29 1 19 GLU HA 1 19 GLU QG 2.000 . 4.200 2.420 2.057 3.107 . 0 0 "[ . 1 .]" 3
30 1 20 GLU HA 1 20 GLU HB3 2.000 . 2.700 2.529 2.386 2.666 . 0 0 "[ . 1 .]" 3
31 1 22 ARG HA 1 22 ARG HB3 2.000 . 2.700 2.440 2.413 2.474 . 0 0 "[ . 1 .]" 3
32 1 22 ARG HA 1 22 ARG HG3 2.000 . 3.500 3.364 3.257 3.448 . 0 0 "[ . 1 .]" 3
33 1 22 ARG HA 1 22 ARG HG2 2.000 . 3.000 2.431 2.350 2.491 . 0 0 "[ . 1 .]" 3
34 1 22 ARG HB3 1 22 ARG HG2 2.000 . 2.700 2.604 2.546 2.636 . 0 0 "[ . 1 .]" 3
35 1 22 ARG HB2 1 22 ARG HG3 2.000 . 2.700 2.352 2.329 2.394 . 0 0 "[ . 1 .]" 3
36 1 23 PHE HA 1 23 PHE QB 2.000 . 2.700 2.340 2.256 2.424 . 0 0 "[ . 1 .]" 3
37 1 23 PHE HA 1 23 PHE QD 2.000 . 3.500 3.003 2.500 3.153 . 0 0 "[ . 1 .]" 3
38 1 23 PHE QB 1 23 PHE QD 2.000 . 2.700 2.153 2.149 2.159 . 0 0 "[ . 1 .]" 3
39 1 24 LEU HA 1 24 LEU HB3 2.000 . 2.700 2.390 2.371 2.412 . 0 0 "[ . 1 .]" 3
40 1 24 LEU HA 1 24 LEU HG 2.000 . 4.000 3.344 3.127 3.466 . 0 0 "[ . 1 .]" 3
41 1 24 LEU HA 1 24 LEU MD1 2.000 . 6.500 3.732 3.675 3.884 . 0 0 "[ . 1 .]" 3
42 1 24 LEU HA 1 24 LEU MD2 2.000 . 4.200 1.928 1.837 2.060 . 0 0 "[ . 1 .]" 3
43 1 24 LEU HB3 1 24 LEU MD1 2.000 . 4.200 2.240 2.150 2.478 . 0 0 "[ . 1 .]" 3
44 1 24 LEU HB3 1 24 LEU MD2 2.000 . 4.200 2.434 2.243 2.515 . 0 0 "[ . 1 .]" 3
45 1 24 LEU HB2 1 24 LEU MD1 2.000 . 4.200 2.426 2.213 2.501 . 0 0 "[ . 1 .]" 3
46 1 24 LEU HB2 1 24 LEU MD2 2.000 . 6.500 3.183 3.175 3.194 . 0 0 "[ . 1 .]" 3
47 1 26 ARG HA 1 26 ARG HB3 2.000 . 2.700 2.387 2.326 2.421 . 0 0 "[ . 1 .]" 3
48 1 26 ARG HA 1 26 ARG HG3 2.000 . 5.000 3.573 3.533 3.631 . 0 0 "[ . 1 .]" 3
49 1 26 ARG HA 1 26 ARG HG2 2.000 . 2.700 2.568 2.490 2.695 . 0 0 "[ . 1 .]" 3
50 1 27 CYS HA 1 27 CYS HB3 2.000 . 2.700 2.354 2.347 2.360 . 0 0 "[ . 1 .]" 3
51 1 27 CYS HA 1 27 CYS HB2 2.000 . 2.700 2.593 2.581 2.605 . 0 0 "[ . 1 .]" 3
52 1 29 HIS HA 1 29 HIS HB3 2.000 . 2.700 2.555 2.534 2.567 . 0 0 "[ . 1 .]" 3
53 1 29 HIS HA 1 29 HIS HD2 2.000 . 3.500 2.394 2.367 2.419 . 0 0 "[ . 1 .]" 3
54 1 29 HIS HB3 1 29 HIS HD2 2.000 . 3.500 3.293 3.276 3.304 . 0 0 "[ . 1 .]" 3
55 1 23 PHE QB 1 30 GLY HA3 2.000 . 5.000 4.219 3.824 4.548 . 0 0 "[ . 1 .]" 3
56 1 31 PHE HA 1 31 PHE QB 2.000 . 2.700 2.369 2.319 2.402 . 0 0 "[ . 1 .]" 3
57 1 31 PHE HA 1 31 PHE QD 2.000 . 3.000 2.907 2.825 2.969 . 0 0 "[ . 1 .]" 3
58 1 31 PHE QB 1 31 PHE QD 2.000 . 2.700 2.143 2.140 2.146 . 0 0 "[ . 1 .]" 3
59 1 32 HIS HA 1 32 HIS HB3 2.000 . 2.700 2.665 2.643 2.676 . 0 0 "[ . 1 .]" 3
60 1 32 HIS HA 1 32 HIS HD2 2.000 . 3.500 2.558 2.487 2.610 . 0 0 "[ . 1 .]" 3
61 1 32 HIS HB3 1 32 HIS HD2 2.000 . 3.500 3.142 3.114 3.175 . 0 0 "[ . 1 .]" 3
62 1 34 GLU HA 1 34 GLU QB 2.000 . 4.200 2.405 2.301 2.494 . 0 0 "[ . 1 .]" 3
63 1 34 GLU HA 1 34 GLU QG 2.000 . 6.500 2.384 2.104 3.105 . 0 0 "[ . 1 .]" 3
64 1 35 CYS HA 1 35 CYS HB3 2.000 . 2.700 2.370 2.361 2.377 . 0 0 "[ . 1 .]" 3
65 1 36 VAL HA 1 36 VAL HB 2.000 . 2.700 2.582 2.555 2.612 . 0 0 "[ . 1 .]" 3
66 1 36 VAL HA 1 36 VAL MG1 2.000 . 6.500 3.185 3.180 3.191 . 0 0 "[ . 1 .]" 3
67 1 36 VAL HA 1 36 VAL MG2 2.000 . 4.200 2.175 2.091 2.288 . 0 0 "[ . 1 .]" 3
68 1 37 ASP HA 1 37 ASP HB3 2.000 . 2.700 2.662 2.625 2.676 . 0 0 "[ . 1 .]" 3
69 1 38 MET HA 1 38 MET QB 2.000 . 4.200 2.391 2.312 2.493 . 0 0 "[ . 1 .]" 3
70 1 38 MET HA 1 38 MET HG3 2.000 . 5.000 3.358 2.776 3.831 . 0 0 "[ . 1 .]" 3
71 1 38 MET HA 1 38 MET HG2 2.000 . 5.000 2.506 2.114 2.979 . 0 0 "[ . 1 .]" 3
72 1 39 TRP HA 1 39 TRP HB2 2.000 . 2.700 2.440 2.417 2.460 . 0 0 "[ . 1 .]" 3
73 1 39 TRP HA 1 39 TRP HE3 2.000 . 3.500 2.977 2.910 3.036 . 0 0 "[ . 1 .]" 3
74 1 40 LEU HA 1 40 LEU HB3 2.000 . 2.700 2.596 2.529 2.677 . 0 0 "[ . 1 .]" 3
75 1 40 LEU HA 1 40 LEU MD2 2.000 . 4.200 2.108 1.794 2.471 0.006 11 0 "[ . 1 .]" 3
76 1 40 LEU HB3 1 40 LEU MD1 2.000 . 4.200 2.447 2.181 2.662 . 0 0 "[ . 1 .]" 3
77 1 40 LEU HB3 1 40 LEU MD2 2.000 . 4.200 2.194 2.003 2.390 . 0 0 "[ . 1 .]" 3
78 1 40 LEU HB2 1 40 LEU HG 2.000 . 2.700 2.529 2.400 2.665 . 0 0 "[ . 1 .]" 3
79 1 40 LEU HB2 1 40 LEU MD1 2.000 . 4.200 2.228 2.004 2.474 . 0 0 "[ . 1 .]" 3
80 1 40 LEU HB2 1 40 LEU MD2 2.000 . 5.000 3.158 3.109 3.190 . 0 0 "[ . 1 .]" 3
81 1 43 HIS HA 1 43 HIS HB3 2.000 . 2.700 2.510 2.438 2.545 . 0 0 "[ . 1 .]" 3
82 1 45 THR HA 1 45 THR HB 2.000 . 2.700 2.508 2.420 2.601 . 0 0 "[ . 1 .]" 3
83 1 45 THR HA 1 45 THR MG 2.000 . 4.200 2.218 2.125 2.352 . 0 0 "[ . 1 .]" 3
84 1 46 CYS HA 1 46 CYS HB2 2.000 . 2.700 2.552 2.500 2.592 . 0 0 "[ . 1 .]" 3
85 1 48 LEU HA 1 48 LEU HB2 2.000 . 2.700 2.498 2.428 2.555 . 0 0 "[ . 1 .]" 3
86 1 48 LEU HA 1 48 LEU MD1 2.000 . 4.200 2.200 1.873 2.438 . 0 0 "[ . 1 .]" 3
87 1 48 LEU HA 1 48 LEU MD2 2.000 . 6.500 3.839 3.804 3.890 . 0 0 "[ . 1 .]" 3
88 1 49 CYS HA 1 49 CYS HB3 2.000 . 2.700 2.534 2.516 2.551 . 0 0 "[ . 1 .]" 3
89 1 49 CYS HA 1 49 CYS HB2 2.000 . 2.700 2.389 2.377 2.401 . 0 0 "[ . 1 .]" 3
90 1 50 ARG HA 1 50 ARG HB3 2.000 . 2.700 2.443 2.427 2.468 . 0 0 "[ . 1 .]" 3
91 1 50 ARG HA 1 50 ARG HG2 2.000 . 5.000 2.467 2.343 2.776 . 0 0 "[ . 1 .]" 3
92 1 51 LEU HA 1 51 LEU HB3 2.000 . 2.700 2.521 2.468 2.575 . 0 0 "[ . 1 .]" 3
93 1 51 LEU HA 1 51 LEU MD1 2.000 . 6.500 3.840 3.798 3.883 . 0 0 "[ . 1 .]" 3
94 1 51 LEU HA 1 51 LEU MD2 2.000 . 4.200 2.169 1.984 2.546 . 0 0 "[ . 1 .]" 3
95 1 52 THR HA 1 52 THR HB 2.000 . 2.700 2.291 2.276 2.298 . 0 0 "[ . 1 .]" 3
96 1 52 THR HA 1 52 THR MG 2.000 . 6.500 3.127 3.121 3.134 . 0 0 "[ . 1 .]" 3
97 1 53 VAL HA 1 53 VAL MG1 2.000 . 4.200 2.123 1.992 2.233 . 0 0 "[ . 1 .]" 3
98 1 53 VAL HA 1 53 VAL MG2 2.000 . 4.200 2.597 2.511 2.671 . 0 0 "[ . 1 .]" 3
99 1 54 VAL HA 1 54 VAL HB 2.000 . 2.700 2.570 2.397 2.669 . 0 0 "[ . 1 .]" 3
100 1 54 VAL HA 1 54 VAL MG1 2.000 . 6.500 2.237 2.025 2.511 . 0 0 "[ . 1 .]" 3
101 1 54 VAL HA 1 54 VAL MG2 2.000 . 4.200 3.158 3.133 3.194 . 0 0 "[ . 1 .]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 111
_Distance_constraint_stats_list.Viol_total 542.710
_Distance_constraint_stats_list.Viol_max 0.981
_Distance_constraint_stats_list.Viol_rms 0.2203
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1340
_Distance_constraint_stats_list.Viol_average_violations_only 0.3260
_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 22 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 24 LEU 5.504 0.432 9 0 "[ . 1 .]"
1 29 HIS 5.504 0.432 9 0 "[ . 1 .]"
1 31 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 33 ALA 2.787 0.423 12 0 "[ . 1 .]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 35 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 36 VAL 1.272 0.232 12 0 "[ . 1 .]"
1 37 ASP 2.787 0.423 12 0 "[ . 1 .]"
1 38 MET 0.000 0.000 . 0 "[ . 1 .]"
1 39 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 40 LEU 1.272 0.232 12 0 "[ . 1 .]"
1 44 SER 17.110 0.981 11 9 "[****. - *+* *]"
1 46 CYS 9.508 0.601 14 4 "[ * * 1 -+.]"
1 51 LEU 9.508 0.601 14 4 "[ * * 1 -+.]"
1 53 VAL 17.110 0.981 11 9 "[****. - *+* *]"
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 22 ARG N 1 31 PHE O 3.300 2.500 3.500 2.742 2.615 2.840 . 0 0 "[ . 1 .]" 4
2 1 22 ARG H 1 31 PHE O 2.300 . 2.500 2.054 2.003 2.087 . 0 0 "[ . 1 .]" 4
3 1 24 LEU N 1 29 HIS O 3.300 2.500 3.500 3.586 3.421 3.724 0.224 9 0 "[ . 1 .]" 4
4 1 24 LEU H 1 29 HIS O 2.300 . 2.500 2.769 2.639 2.932 0.432 9 0 "[ . 1 .]" 4
5 1 22 ARG O 1 31 PHE N 3.300 2.500 3.500 3.134 3.015 3.299 . 0 0 "[ . 1 .]" 4
6 1 22 ARG O 1 31 PHE H 2.300 . 2.500 2.177 2.100 2.324 . 0 0 "[ . 1 .]" 4
7 1 46 CYS N 1 51 LEU O 3.300 2.500 3.500 3.750 3.498 3.990 0.490 14 0 "[ . 1 .]" 4
8 1 46 CYS H 1 51 LEU O 2.300 . 2.500 2.884 2.647 3.101 0.601 14 4 "[ * * 1 -+.]" 4
9 1 44 SER O 1 53 VAL N 3.300 2.500 3.500 4.040 3.659 4.402 0.902 11 9 "[****. - *+* *]" 4
10 1 44 SER O 1 53 VAL H 2.300 . 2.500 3.100 2.688 3.481 0.981 11 9 "[****. - *+* *]" 4
11 1 33 ALA O 1 37 ASP N 3.300 2.500 3.500 3.407 3.226 3.548 0.048 12 0 "[ . 1 .]" 4
12 1 33 ALA O 1 37 ASP H 2.300 . 2.500 2.676 2.403 2.923 0.423 12 0 "[ . 1 .]" 4
13 1 34 GLU O 1 38 MET N 3.300 2.500 3.500 3.034 2.997 3.053 . 0 0 "[ . 1 .]" 4
14 1 34 GLU O 1 38 MET H 2.300 . 2.500 2.066 2.039 2.086 . 0 0 "[ . 1 .]" 4
15 1 35 CYS O 1 39 TRP N 3.300 2.500 3.500 2.815 2.761 2.861 . 0 0 "[ . 1 .]" 4
16 1 35 CYS O 1 39 TRP H 2.300 . 2.500 2.038 2.014 2.056 . 0 0 "[ . 1 .]" 4
17 1 36 VAL O 1 40 LEU N 3.300 2.500 3.500 3.183 3.009 3.363 . 0 0 "[ . 1 .]" 4
18 1 36 VAL O 1 40 LEU H 2.300 . 2.500 2.562 2.343 2.732 0.232 12 0 "[ . 1 .]" 4
stop_
save_
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