NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640928 |
6ee9   |
30507 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ee9
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 184
_Distance_constraint_stats_list.Viol_count 429
_Distance_constraint_stats_list.Viol_total 312.454
_Distance_constraint_stats_list.Viol_max 0.229
_Distance_constraint_stats_list.Viol_rms 0.0166
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0364
_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 PHE 0.009 0.004 19 0 "[ . 1 . 2]"
1 2 GLY 0.016 0.007 18 0 "[ . 1 . 2]"
1 3 VAL 0.013 0.007 18 0 "[ . 1 . 2]"
1 4 ARG 0.134 0.039 4 0 "[ . 1 . 2]"
1 5 VAL 0.538 0.039 4 0 "[ . 1 . 2]"
1 6 GLY 0.306 0.047 12 0 "[ . 1 . 2]"
1 7 THR 0.537 0.054 2 0 "[ . 1 . 2]"
1 8 CYS 0.767 0.054 2 0 "[ . 1 . 2]"
1 9 PRO 1.209 0.045 13 0 "[ . 1 . 2]"
1 10 SER 0.609 0.045 13 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 TYR 1.960 0.076 14 0 "[ . 1 . 2]"
1 13 VAL 1.609 0.094 2 0 "[ . 1 . 2]"
1 14 ARG 4.829 0.229 6 0 "[ . 1 . 2]"
1 15 ARG 3.882 0.229 6 0 "[ . 1 . 2]"
1 16 GLY 0.464 0.059 6 0 "[ . 1 . 2]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PHE 0.068 0.067 6 0 "[ . 1 . 2]"
1 19 CYS 0.014 0.009 7 0 "[ . 1 . 2]"
1 20 PHE 2.076 0.081 10 0 "[ . 1 . 2]"
1 21 PRO 4.315 0.081 10 0 "[ . 1 . 2]"
1 22 ASP 2.479 0.076 14 0 "[ . 1 . 2]"
1 23 ASP 1.729 0.068 10 0 "[ . 1 . 2]"
1 24 ASP 1.199 0.063 10 0 "[ . 1 . 2]"
1 25 TYR 0.528 0.045 3 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 3 VAL H 1 3 VAL QG 4.200 2.200 4.500 2.275 2.196 2.690 0.004 1 0 "[ . 1 . 2]" 1
2 1 4 ARG H 1 4 ARG HB3 4.200 2.200 4.500 3.598 2.859 3.762 . 0 0 "[ . 1 . 2]" 1
3 1 4 ARG H 1 4 ARG HB2 4.200 2.200 4.500 2.599 2.393 3.642 . 0 0 "[ . 1 . 2]" 1
4 1 4 ARG HE 1 4 ARG HG2 5.000 2.200 6.000 2.622 2.386 3.587 . 0 0 "[ . 1 . 2]" 1
5 1 5 VAL H 1 5 VAL HB 4.200 2.200 4.500 3.715 2.836 3.862 . 0 0 "[ . 1 . 2]" 1
6 1 5 VAL H 1 5 VAL QG 4.200 2.200 4.500 2.295 2.163 2.702 0.037 11 0 "[ . 1 . 2]" 1
7 1 5 VAL HA 1 5 VAL HB 4.200 2.200 4.500 2.622 2.502 3.032 . 0 0 "[ . 1 . 2]" 1
8 1 5 VAL HA 1 5 VAL QG 4.200 2.200 4.500 2.207 2.170 2.281 0.030 10 0 "[ . 1 . 2]" 1
9 1 7 THR H 1 7 THR HB 4.200 2.200 5.000 3.678 3.007 3.836 . 0 0 "[ . 1 . 2]" 1
10 1 7 THR H 1 7 THR HG1 4.200 2.200 5.000 2.603 2.164 2.978 0.036 20 0 "[ . 1 . 2]" 1
11 1 7 THR HA 1 7 THR HG1 3.200 . 4.000 2.331 2.252 2.947 . 0 0 "[ . 1 . 2]" 1
12 1 8 CYS H 1 8 CYS HB2 4.200 2.200 4.500 3.177 2.321 3.793 . 0 0 "[ . 1 . 2]" 1
13 1 9 PRO HA 1 9 PRO HG2 4.200 2.200 4.500 3.856 3.845 3.868 . 0 0 "[ . 1 . 2]" 1
14 1 9 PRO HB3 1 9 PRO HG3 4.200 2.200 4.500 2.305 2.301 2.309 . 0 0 "[ . 1 . 2]" 1
15 1 9 PRO HB2 1 9 PRO HG2 4.200 2.200 4.500 2.310 2.307 2.313 . 0 0 "[ . 1 . 2]" 1
16 1 9 PRO HB3 1 9 PRO QD 5.000 2.200 6.000 2.841 2.806 2.876 . 0 0 "[ . 1 . 2]" 1
17 1 9 PRO HB2 1 9 PRO QD 4.200 2.200 4.500 3.536 3.528 3.542 . 0 0 "[ . 1 . 2]" 1
18 1 9 PRO QD 1 9 PRO HG3 4.200 2.200 4.500 2.185 2.182 2.187 0.018 14 0 "[ . 1 . 2]" 1
19 1 10 SER H 1 10 SER QB 3.200 . 3.500 2.429 2.241 2.678 . 0 0 "[ . 1 . 2]" 1
20 1 12 TYR H 1 12 TYR HB3 4.200 2.200 4.500 3.543 3.411 3.627 . 0 0 "[ . 1 . 2]" 1
21 1 12 TYR H 1 12 TYR HB2 3.200 . 4.000 2.497 2.270 2.638 . 0 0 "[ . 1 . 2]" 1
22 1 12 TYR H 1 12 TYR QE 5.000 2.200 7.400 5.730 5.369 5.918 . 0 0 "[ . 1 . 2]" 1
23 1 12 TYR HA 1 12 TYR HB3 4.200 2.200 4.500 2.732 2.689 2.775 . 0 0 "[ . 1 . 2]" 1
24 1 12 TYR HA 1 12 TYR HB2 4.200 2.200 4.500 2.950 2.923 2.973 . 0 0 "[ . 1 . 2]" 1
25 1 12 TYR H 1 12 TYR QD 5.000 2.200 7.400 3.616 3.192 3.849 . 0 0 "[ . 1 . 2]" 1
26 1 12 TYR HA 1 12 TYR QD 5.000 2.200 7.400 2.965 2.913 3.009 . 0 0 "[ . 1 . 2]" 1
27 1 12 TYR HB3 1 12 TYR QD 4.200 2.200 6.600 2.384 2.347 2.428 . 0 0 "[ . 1 . 2]" 1
28 1 12 TYR HB2 1 12 TYR QD 5.000 2.200 7.400 2.400 2.363 2.440 . 0 0 "[ . 1 . 2]" 1
29 1 12 TYR HA 1 12 TYR QE 5.000 2.200 7.400 4.449 4.419 4.471 . 0 0 "[ . 1 . 2]" 1
30 1 12 TYR HB3 1 12 TYR QE 4.200 2.200 6.600 4.408 4.398 4.422 . 0 0 "[ . 1 . 2]" 1
31 1 13 VAL H 1 13 VAL QG 4.200 2.200 4.500 2.396 2.106 2.497 0.094 2 0 "[ . 1 . 2]" 1
32 1 13 VAL HA 1 13 VAL HB 4.200 2.200 4.500 2.938 2.536 3.038 . 0 0 "[ . 1 . 2]" 1
33 1 14 ARG H 1 14 ARG HB2 4.200 2.200 4.500 2.571 2.525 2.737 . 0 0 "[ . 1 . 2]" 1
34 1 14 ARG H 1 14 ARG HG2 5.000 2.200 6.000 3.677 3.586 3.961 . 0 0 "[ . 1 . 2]" 1
35 1 14 ARG HB2 1 14 ARG HG3 4.200 2.200 4.500 2.463 2.446 2.493 . 0 0 "[ . 1 . 2]" 1
36 1 14 ARG HB3 1 14 ARG QD 4.200 2.200 4.500 2.489 2.373 2.816 . 0 0 "[ . 1 . 2]" 1
37 1 14 ARG HB2 1 14 ARG QD 4.200 2.200 4.500 2.477 2.296 2.825 . 0 0 "[ . 1 . 2]" 1
38 1 14 ARG HB3 1 14 ARG HE 5.000 2.200 6.000 3.839 2.352 4.460 . 0 0 "[ . 1 . 2]" 1
39 1 14 ARG HB2 1 14 ARG HE 5.000 2.200 6.000 3.794 2.419 4.474 . 0 0 "[ . 1 . 2]" 1
40 1 14 ARG HE 1 14 ARG HG3 5.000 2.200 6.000 2.728 2.330 3.596 . 0 0 "[ . 1 . 2]" 1
41 1 14 ARG HE 1 14 ARG HG2 5.000 2.200 6.000 2.771 2.370 3.584 . 0 0 "[ . 1 . 2]" 1
42 1 15 ARG H 1 15 ARG HD2 5.000 2.200 6.000 5.055 4.560 5.646 . 0 0 "[ . 1 . 2]" 1
43 1 15 ARG H 1 15 ARG QG 5.000 2.200 6.000 3.346 3.277 3.408 . 0 0 "[ . 1 . 2]" 1
44 1 15 ARG HD3 1 15 ARG HE 5.000 2.200 6.000 2.794 2.748 2.827 . 0 0 "[ . 1 . 2]" 1
45 1 15 ARG HD2 1 15 ARG HE 5.000 2.200 6.000 2.802 2.765 2.842 . 0 0 "[ . 1 . 2]" 1
46 1 15 ARG HE 1 15 ARG QG 5.000 2.200 6.000 2.290 2.265 2.411 . 0 0 "[ . 1 . 2]" 1
47 1 16 GLY H 1 16 GLY HA2 4.200 2.200 4.500 2.320 2.317 2.322 . 0 0 "[ . 1 . 2]" 1
48 1 17 THR H 1 17 THR HG1 4.200 2.200 4.500 2.908 2.590 3.591 . 0 0 "[ . 1 . 2]" 1
49 1 17 THR HA 1 17 THR HG1 3.200 . 3.500 2.273 2.118 2.347 . 0 0 "[ . 1 . 2]" 1
50 1 18 PHE H 1 18 PHE HB2 4.200 2.200 4.500 3.897 3.349 3.962 . 0 0 "[ . 1 . 2]" 1
51 1 18 PHE H 1 18 PHE QD 5.000 2.200 7.400 3.257 3.042 4.204 . 0 0 "[ . 1 . 2]" 1
52 1 18 PHE HB3 1 18 PHE QD 4.200 2.200 6.600 2.325 2.266 2.390 . 0 0 "[ . 1 . 2]" 1
53 1 18 PHE HB2 1 18 PHE QD 4.200 2.200 6.600 2.499 2.387 2.640 . 0 0 "[ . 1 . 2]" 1
54 1 19 CYS H 1 19 CYS HB3 4.200 2.200 4.500 3.203 2.591 3.726 . 0 0 "[ . 1 . 2]" 1
55 1 19 CYS H 1 19 CYS HB2 3.200 . 4.000 2.833 2.515 3.781 . 0 0 "[ . 1 . 2]" 1
56 1 20 PHE H 1 20 PHE HB3 3.200 . 4.000 3.102 3.019 3.137 . 0 0 "[ . 1 . 2]" 1
57 1 20 PHE H 1 20 PHE HB2 4.200 2.200 4.500 3.847 3.804 3.874 . 0 0 "[ . 1 . 2]" 1
58 1 20 PHE HA 1 20 PHE HB3 4.200 2.200 4.500 2.488 2.478 2.500 . 0 0 "[ . 1 . 2]" 1
59 1 20 PHE H 1 20 PHE QD 5.000 2.200 6.000 2.439 2.351 2.530 . 0 0 "[ . 1 . 2]" 1
60 1 20 PHE HA 1 20 PHE QD 5.000 2.200 6.000 3.747 3.745 3.753 . 0 0 "[ . 1 . 2]" 1
61 1 20 PHE HB3 1 20 PHE QD 4.200 2.200 4.500 2.471 2.453 2.481 . 0 0 "[ . 1 . 2]" 1
62 1 20 PHE HB2 1 20 PHE QD 4.200 2.200 4.500 2.320 2.315 2.330 . 0 0 "[ . 1 . 2]" 1
63 1 21 PRO HB3 1 21 PRO HD3 4.200 2.200 4.500 4.007 3.989 4.024 . 0 0 "[ . 1 . 2]" 1
64 1 21 PRO HD3 1 21 PRO QG 5.000 2.200 6.000 2.183 2.180 2.185 0.020 5 0 "[ . 1 . 2]" 1
65 1 21 PRO HB2 1 21 PRO HD3 4.200 2.200 4.500 3.958 3.935 3.979 . 0 0 "[ . 1 . 2]" 1
66 1 21 PRO HB3 1 21 PRO HD2 4.200 2.200 4.500 3.874 3.860 3.884 . 0 0 "[ . 1 . 2]" 1
67 1 21 PRO HD2 1 21 PRO QG 4.200 2.200 4.500 2.255 2.251 2.262 . 0 0 "[ . 1 . 2]" 1
68 1 21 PRO HB2 1 21 PRO HD2 3.200 . 3.500 3.049 2.998 3.097 . 0 0 "[ . 1 . 2]" 1
69 1 21 PRO HB3 1 21 PRO QG 4.200 2.200 4.500 2.165 2.163 2.166 0.037 14 0 "[ . 1 . 2]" 1
70 1 22 ASP H 1 22 ASP HB3 5.000 2.200 6.000 3.141 3.075 3.209 . 0 0 "[ . 1 . 2]" 1
71 1 23 ASP H 1 23 ASP HB2 4.200 2.200 4.500 2.506 2.427 2.673 . 0 0 "[ . 1 . 2]" 1
72 1 24 ASP H 1 24 ASP QB 3.200 . 3.500 2.575 2.310 2.961 . 0 0 "[ . 1 . 2]" 1
73 1 25 TYR HA 1 25 TYR QB 4.200 2.200 4.500 2.433 2.407 2.468 . 0 0 "[ . 1 . 2]" 1
74 1 1 PHE HA 1 2 GLY H 5.000 2.200 6.000 2.689 2.196 3.554 0.004 19 0 "[ . 1 . 2]" 1
75 1 2 GLY HA3 1 3 VAL H 4.200 2.200 4.500 2.890 2.193 3.563 0.007 18 0 "[ . 1 . 2]" 1
76 1 2 GLY HA2 1 3 VAL H 4.200 2.200 4.500 2.651 2.203 3.567 . 0 0 "[ . 1 . 2]" 1
77 1 3 VAL HA 1 4 ARG H 2.200 . 2.500 2.159 2.121 2.303 . 0 0 "[ . 1 . 2]" 1
78 1 3 VAL HB 1 4 ARG H 4.200 2.200 4.500 3.241 2.602 4.220 . 0 0 "[ . 1 . 2]" 1
79 1 4 ARG HA 1 5 VAL H 3.200 . 3.500 2.607 2.144 3.539 0.039 4 0 "[ . 1 . 2]" 1
80 1 4 ARG HB2 1 5 VAL H 5.000 2.200 6.000 3.820 2.699 4.288 . 0 0 "[ . 1 . 2]" 1
81 1 5 VAL HA 1 6 GLY H 3.200 . 3.500 2.486 2.117 3.526 0.026 8 0 "[ . 1 . 2]" 1
82 1 5 VAL HB 1 6 GLY H 5.000 2.200 6.000 3.626 3.123 4.243 . 0 0 "[ . 1 . 2]" 1
83 1 5 VAL QG 1 6 GLY H 4.200 2.200 4.500 2.972 2.190 3.542 0.010 8 0 "[ . 1 . 2]" 1
84 1 5 VAL QG 1 6 GLY QA 5.000 2.200 6.000 3.615 2.983 3.989 . 0 0 "[ . 1 . 2]" 1
85 1 6 GLY H 1 7 THR H 4.200 2.200 4.500 3.510 2.190 4.424 0.010 12 0 "[ . 1 . 2]" 1
86 1 6 GLY HA3 1 7 THR H 3.200 . 3.500 2.922 2.128 3.547 0.047 12 0 "[ . 1 . 2]" 1
87 1 7 THR H 1 8 CYS H 5.000 2.200 6.000 3.512 2.176 4.563 0.024 20 0 "[ . 1 . 2]" 1
88 1 7 THR HA 1 8 CYS H 3.200 . 3.500 2.747 2.131 3.554 0.054 2 0 "[ . 1 . 2]" 1
89 1 7 THR HB 1 8 CYS H 4.200 2.200 4.500 3.233 2.364 4.078 . 0 0 "[ . 1 . 2]" 1
90 1 7 THR HG1 1 8 CYS H 4.200 2.200 4.500 3.228 2.182 3.786 0.018 20 0 "[ . 1 . 2]" 1
91 1 8 CYS HA 1 9 PRO HB2 5.000 2.200 6.000 5.687 5.676 5.707 . 0 0 "[ . 1 . 2]" 1
92 1 8 CYS HA 1 9 PRO QD 4.200 2.200 4.500 2.186 2.176 2.211 0.024 7 0 "[ . 1 . 2]" 1
93 1 8 CYS HB3 1 9 PRO QD 5.000 2.200 6.000 2.917 2.249 3.390 . 0 0 "[ . 1 . 2]" 1
94 1 9 PRO HA 1 10 SER H 3.200 . 3.500 2.378 2.373 2.381 . 0 0 "[ . 1 . 2]" 1
95 1 9 PRO HB3 1 10 SER H 4.200 2.200 4.500 3.439 3.405 3.462 . 0 0 "[ . 1 . 2]" 1
96 1 9 PRO HG3 1 10 SER H 5.000 2.200 6.000 5.140 5.131 5.148 . 0 0 "[ . 1 . 2]" 1
97 1 9 PRO HG2 1 10 SER H 4.200 2.200 4.500 4.530 4.516 4.545 0.045 13 0 "[ . 1 . 2]" 1
98 1 9 PRO QD 1 10 SER H 5.000 2.200 6.000 4.974 4.960 4.983 . 0 0 "[ . 1 . 2]" 1
99 1 10 SER H 1 11 GLY H 5.000 2.200 6.000 4.597 4.540 4.628 . 0 0 "[ . 1 . 2]" 1
100 1 11 GLY H 1 12 TYR H 3.200 . 3.500 2.204 2.114 2.304 . 0 0 "[ . 1 . 2]" 1
101 1 11 GLY HA3 1 12 TYR H 5.000 2.200 6.000 3.484 3.326 3.550 . 0 0 "[ . 1 . 2]" 1
102 1 12 TYR QE 1 13 VAL H 5.000 2.200 7.400 4.842 4.591 5.070 . 0 0 "[ . 1 . 2]" 1
103 1 12 TYR QE 1 13 VAL QG 5.000 2.200 7.400 5.453 4.589 5.856 . 0 0 "[ . 1 . 2]" 1
104 1 12 TYR HA 1 13 VAL H 4.200 2.200 4.500 2.427 2.355 2.491 . 0 0 "[ . 1 . 2]" 1
105 1 12 TYR HB3 1 13 VAL H 4.200 2.200 4.500 2.575 2.498 2.715 . 0 0 "[ . 1 . 2]" 1
106 1 12 TYR HB2 1 13 VAL H 5.000 2.200 6.000 3.954 3.901 4.041 . 0 0 "[ . 1 . 2]" 1
107 1 13 VAL HA 1 14 ARG H 4.200 2.200 4.500 2.152 2.138 2.168 0.062 16 0 "[ . 1 . 2]" 1
108 1 13 VAL HB 1 14 ARG H 4.200 2.200 4.500 4.217 3.505 4.439 . 0 0 "[ . 1 . 2]" 1
109 1 14 ARG HB2 1 15 ARG QG 3.200 . 4.000 4.167 4.144 4.229 0.229 6 0 "[ . 1 . 2]" 1
110 1 14 ARG HG3 1 15 ARG H 5.000 2.200 6.000 5.261 5.235 5.297 . 0 0 "[ . 1 . 2]" 1
111 1 15 ARG HA 1 16 GLY H 5.000 2.200 6.000 2.177 2.141 2.185 0.059 6 0 "[ . 1 . 2]" 1
112 1 15 ARG QB 1 16 GLY H 5.000 2.200 6.000 3.077 3.001 3.454 . 0 0 "[ . 1 . 2]" 1
113 1 15 ARG QG 1 16 GLY H 5.000 2.200 6.000 4.118 3.872 4.448 . 0 0 "[ . 1 . 2]" 1
114 1 16 GLY H 1 17 THR H 5.000 2.200 6.000 2.463 2.423 2.552 . 0 0 "[ . 1 . 2]" 1
115 1 16 GLY HA3 1 17 THR H 4.200 2.200 4.500 3.508 3.458 3.568 . 0 0 "[ . 1 . 2]" 1
116 1 17 THR H 1 18 PHE H 3.200 . 3.500 2.738 2.597 2.952 . 0 0 "[ . 1 . 2]" 1
117 1 17 THR HA 1 18 PHE H 5.000 2.200 6.000 3.046 2.880 3.063 . 0 0 "[ . 1 . 2]" 1
118 1 17 THR HB 1 18 PHE H 5.000 2.200 6.000 4.343 4.032 4.632 . 0 0 "[ . 1 . 2]" 1
119 1 17 THR HG1 1 18 PHE H 5.000 2.200 6.000 3.972 3.545 4.219 . 0 0 "[ . 1 . 2]" 1
120 1 17 THR H 1 18 PHE QD 5.000 2.200 7.400 4.913 4.399 6.356 . 0 0 "[ . 1 . 2]" 1
121 1 17 THR HG1 1 18 PHE QD 5.000 2.200 7.400 4.088 2.615 6.195 . 0 0 "[ . 1 . 2]" 1
122 1 20 PHE QE 1 21 PRO HG2 5.000 2.200 7.400 7.204 7.000 7.318 . 0 0 "[ . 1 . 2]" 1
123 1 20 PHE HZ 1 21 PRO HD2 5.000 2.200 7.400 7.282 7.095 7.396 . 0 0 "[ . 1 . 2]" 1
124 1 20 PHE HZ 1 21 PRO HA 5.000 2.200 7.400 7.439 7.427 7.456 0.056 19 0 "[ . 1 . 2]" 1
125 1 20 PHE HA 1 21 PRO HD3 4.200 2.200 5.000 2.135 2.119 2.159 0.081 10 0 "[ . 1 . 2]" 1
126 1 20 PHE HB2 1 21 PRO HD3 5.000 2.200 6.000 2.711 2.633 2.807 . 0 0 "[ . 1 . 2]" 1
127 1 20 PHE HA 1 21 PRO HD2 5.000 2.200 6.000 3.377 3.336 3.404 . 0 0 "[ . 1 . 2]" 1
128 1 20 PHE HB3 1 21 PRO HD2 5.000 2.200 6.000 4.206 4.170 4.236 . 0 0 "[ . 1 . 2]" 1
129 1 20 PHE HB2 1 21 PRO HD2 5.000 2.200 6.000 2.542 2.478 2.588 . 0 0 "[ . 1 . 2]" 1
130 1 22 ASP H 1 23 ASP H 5.000 2.200 6.000 2.150 2.132 2.161 0.068 10 0 "[ . 1 . 2]" 1
131 1 21 PRO HB2 1 22 ASP HB3 5.000 2.200 6.000 6.014 5.999 6.033 0.033 11 0 "[ . 1 . 2]" 1
132 1 19 CYS HA 1 20 PHE H 3.200 . 3.500 2.160 2.137 2.198 . 0 0 "[ . 1 . 2]" 1
133 1 19 CYS HB2 1 20 PHE H 5.000 2.200 6.000 4.142 3.135 4.372 . 0 0 "[ . 1 . 2]" 1
134 1 24 ASP H 1 25 TYR H 4.200 2.200 4.500 3.155 2.226 4.235 . 0 0 "[ . 1 . 2]" 1
135 1 24 ASP HA 1 25 TYR H 4.200 2.200 4.500 2.861 2.155 3.560 0.045 3 0 "[ . 1 . 2]" 1
136 1 9 PRO QD 1 12 TYR HB2 5.000 2.200 6.000 4.448 3.915 4.943 . 0 0 "[ . 1 . 2]" 1
137 1 10 SER HA 1 12 TYR H 5.000 2.200 6.000 3.570 3.252 3.884 . 0 0 "[ . 1 . 2]" 1
138 1 8 CYS HB3 1 12 TYR HB2 5.000 2.200 6.000 4.475 3.421 5.580 . 0 0 "[ . 1 . 2]" 1
139 1 8 CYS HB2 1 12 TYR HB2 4.200 2.200 4.500 3.968 3.125 4.518 0.018 2 0 "[ . 1 . 2]" 1
140 1 9 PRO HB3 1 12 TYR QD 5.000 2.200 7.400 5.085 4.558 5.692 . 0 0 "[ . 1 . 2]" 1
141 1 9 PRO QD 1 12 TYR QD 5.000 2.200 7.400 3.871 3.419 4.504 . 0 0 "[ . 1 . 2]" 1
142 1 9 PRO HG3 1 12 TYR QD 5.000 2.200 7.400 4.310 3.845 4.813 . 0 0 "[ . 1 . 2]" 1
143 1 9 PRO HG2 1 12 TYR QD 5.000 2.200 7.400 2.645 2.286 3.181 . 0 0 "[ . 1 . 2]" 1
144 1 10 SER H 1 12 TYR QD 5.000 2.200 7.400 5.017 4.585 5.565 . 0 0 "[ . 1 . 2]" 1
145 1 10 SER HA 1 12 TYR QD 5.000 2.200 7.400 4.809 4.503 5.307 . 0 0 "[ . 1 . 2]" 1
146 1 10 SER QB 1 12 TYR QD 4.200 2.200 6.600 5.658 5.361 5.955 . 0 0 "[ . 1 . 2]" 1
147 1 12 TYR QD 1 14 ARG HB3 5.000 2.200 7.400 7.426 7.411 7.441 0.041 16 0 "[ . 1 . 2]" 1
148 1 12 TYR QD 1 21 PRO HB2 5.000 2.200 7.400 5.451 5.177 5.586 . 0 0 "[ . 1 . 2]" 1
149 1 9 PRO HB3 1 12 TYR QE 5.000 2.200 7.400 5.247 4.409 6.369 . 0 0 "[ . 1 . 2]" 1
150 1 9 PRO QD 1 12 TYR QE 5.000 2.200 7.400 4.069 3.146 5.017 . 0 0 "[ . 1 . 2]" 1
151 1 9 PRO HG3 1 12 TYR QE 5.000 2.200 7.400 3.729 3.176 4.833 . 0 0 "[ . 1 . 2]" 1
152 1 9 PRO HG2 1 12 TYR QE 5.000 2.200 7.400 2.772 2.319 3.794 . 0 0 "[ . 1 . 2]" 1
153 1 10 SER H 1 12 TYR QE 5.000 2.200 7.400 6.343 5.635 7.179 . 0 0 "[ . 1 . 2]" 1
154 1 10 SER HA 1 12 TYR QE 5.000 2.200 7.400 6.833 6.456 7.392 . 0 0 "[ . 1 . 2]" 1
155 1 12 TYR QE 1 21 PRO HB2 5.000 2.200 7.400 3.969 3.766 4.126 . 0 0 "[ . 1 . 2]" 1
156 1 9 PRO HB2 1 12 TYR QE 5.000 2.200 7.400 4.228 3.299 5.214 . 0 0 "[ . 1 . 2]" 1
157 1 15 ARG H 1 18 PHE H 5.000 2.200 6.000 3.533 3.183 3.811 . 0 0 "[ . 1 . 2]" 1
158 1 15 ARG H 1 18 PHE QE 5.000 2.200 7.400 4.892 4.451 5.488 . 0 0 "[ . 1 . 2]" 1
159 1 15 ARG H 1 18 PHE HZ 5.000 2.200 7.400 6.284 5.455 7.467 0.067 6 0 "[ . 1 . 2]" 1
160 1 13 VAL QG 1 15 ARG QG 5.000 2.200 6.000 3.013 2.478 4.299 . 0 0 "[ . 1 . 2]" 1
161 1 13 VAL QG 1 15 ARG HE 5.000 2.200 6.000 4.036 3.309 5.182 . 0 0 "[ . 1 . 2]" 1
162 1 13 VAL QG 1 20 PHE QD 5.000 2.200 7.400 3.505 2.927 3.757 . 0 0 "[ . 1 . 2]" 1
163 1 12 TYR HA 1 24 ASP H 4.200 2.200 4.500 3.888 3.538 4.488 . 0 0 "[ . 1 . 2]" 1
164 1 21 PRO HA 1 24 ASP H 4.200 2.200 4.500 3.673 3.575 3.789 . 0 0 "[ . 1 . 2]" 1
165 1 21 PRO QG 1 24 ASP H 5.000 2.200 6.000 6.045 6.035 6.063 0.063 10 0 "[ . 1 . 2]" 1
166 1 21 PRO HB2 1 24 ASP H 5.000 2.200 6.000 5.048 4.904 5.275 . 0 0 "[ . 1 . 2]" 1
167 1 12 TYR QD 1 23 ASP HB3 5.000 2.200 7.400 5.585 5.416 5.801 . 0 0 "[ . 1 . 2]" 1
168 1 12 TYR QD 1 21 PRO HD3 5.000 2.200 7.400 4.547 4.474 4.646 . 0 0 "[ . 1 . 2]" 1
169 1 12 TYR QD 1 21 PRO HB3 5.000 2.200 7.400 4.510 4.188 4.672 . 0 0 "[ . 1 . 2]" 1
170 1 12 TYR QD 1 22 ASP HB2 5.000 2.200 7.400 5.832 5.739 5.915 . 0 0 "[ . 1 . 2]" 1
171 1 12 TYR QE 1 19 CYS HB2 5.000 2.200 7.400 5.996 4.920 6.993 . 0 0 "[ . 1 . 2]" 1
172 1 12 TYR QE 1 22 ASP HB3 4.200 2.200 6.600 6.660 6.645 6.676 0.076 14 0 "[ . 1 . 2]" 1
173 1 12 TYR QE 1 21 PRO HA 4.200 2.200 6.600 2.341 2.263 2.493 . 0 0 "[ . 1 . 2]" 1
174 1 12 TYR QE 1 20 PHE H 5.000 2.200 7.400 4.926 4.642 5.286 . 0 0 "[ . 1 . 2]" 1
175 1 13 VAL H 1 23 ASP HB3 5.000 2.200 6.000 4.732 4.572 4.796 . 0 0 "[ . 1 . 2]" 1
176 1 13 VAL H 1 24 ASP H 5.000 2.200 6.000 5.235 4.957 5.497 . 0 0 "[ . 1 . 2]" 1
177 1 12 TYR HB3 1 19 CYS HB2 5.000 2.200 6.000 4.338 2.479 4.752 . 0 0 "[ . 1 . 2]" 1
178 1 8 CYS HB3 1 19 CYS HB3 3.200 2.200 3.500 3.106 2.472 3.509 0.009 7 0 "[ . 1 . 2]" 1
179 1 13 VAL QG 1 20 PHE H 5.000 2.200 6.000 3.792 2.567 4.214 . 0 0 "[ . 1 . 2]" 1
180 1 12 TYR HA 1 21 PRO HA 5.000 2.200 6.000 4.076 3.922 4.289 . 0 0 "[ . 1 . 2]" 1
181 1 12 TYR HB3 1 23 ASP HB3 5.000 2.200 6.000 6.002 5.885 6.021 0.021 16 0 "[ . 1 . 2]" 1
182 1 13 VAL HB 1 23 ASP HB3 5.000 2.200 6.000 6.017 6.004 6.026 0.026 10 0 "[ . 1 . 2]" 1
183 1 13 VAL QG 1 23 ASP HB3 5.000 2.200 6.000 3.295 2.888 3.467 . 0 0 "[ . 1 . 2]" 1
184 1 23 ASP H 1 25 TYR H 5.000 2.200 6.000 5.169 4.102 6.038 0.038 19 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 CYS CB 1 19 CYS SG 3.200 2.200 3.500 3.038 3.033 3.046 . 0 0 "[ . 1 . 2]" 2
2 1 8 CYS SG 1 19 CYS SG 2.050 . 2.500 2.031 2.029 2.036 . 0 0 "[ . 1 . 2]" 2
3 1 8 CYS SG 1 19 CYS CB 3.200 2.200 3.500 3.037 3.032 3.048 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 34.256
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0263
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0143
_Distance_constraint_stats_list.Viol_average_violations_only 0.0439
_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 13 VAL 1.713 0.090 16 0 "[ . 1 . 2]"
1 15 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 PHE 1.713 0.090 16 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 13 VAL O 1 20 PHE H 2.200 . 3.000 2.359 2.165 2.520 . 0 0 "[ . 1 . 2]" 3
2 1 13 VAL O 1 20 PHE N 3.200 2.400 4.000 3.307 3.056 3.472 . 0 0 "[ . 1 . 2]" 3
3 1 15 ARG O 1 18 PHE H 3.200 . 3.500 2.980 2.815 3.277 . 0 0 "[ . 1 . 2]" 3
4 1 15 ARG O 1 18 PHE N 4.200 2.400 4.500 3.863 3.714 4.093 . 0 0 "[ . 1 . 2]" 3
5 1 13 VAL H 1 20 PHE O 2.200 . 2.500 2.570 2.556 2.590 0.090 16 0 "[ . 1 . 2]" 3
6 1 13 VAL N 1 20 PHE O 3.200 2.400 3.500 3.515 3.493 3.539 0.039 2 0 "[ . 1 . 2]" 3
stop_
save_
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