NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
631149 |
5vr5   |
30292 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5vr5
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 180
_Distance_constraint_stats_list.Viol_count 832
_Distance_constraint_stats_list.Viol_total 1132.478
_Distance_constraint_stats_list.Viol_max 1.382
_Distance_constraint_stats_list.Viol_rms 0.1325
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0520
_Distance_constraint_stats_list.Viol_average_violations_only 0.1237
_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 SER 1.291 0.098 2 0 "[ . 1 ]"
1 2 ASP 5.662 0.193 7 0 "[ . 1 ]"
1 3 THR 6.376 0.223 1 0 "[ . 1 ]"
1 4 ARG 8.295 0.499 10 0 "[ . 1 ]"
1 5 TYR 3.542 0.152 10 0 "[ . 1 ]"
1 6 ASN 1.079 0.100 5 0 "[ . 1 ]"
1 7 LYS 6.597 0.270 1 0 "[ . 1 ]"
1 8 ASP 6.832 0.319 10 0 "[ . 1 ]"
1 9 PHE 4.294 0.200 1 0 "[ . 1 ]"
1 10 ILE 10.895 0.734 10 2 "[* . + ]"
1 11 ASN 4.531 0.168 1 0 "[ . 1 ]"
1 12 ASN 7.388 0.705 10 1 "[ . + ]"
1 13 LYS 3.574 0.520 10 1 "[ . + ]"
1 14 LEU 6.977 0.734 10 2 "[- . + ]"
1 15 LEU 28.647 1.382 10 11 [*********+*]
1 16 ASN 12.148 0.516 5 3 "[- * + 1 ]"
1 17 GLU 9.904 0.516 5 2 "[ - + 1 ]"
1 18 HIS 6.673 0.526 1 1 "[+ . 1 ]"
1 19 ALA 2.921 0.284 8 0 "[ . 1 ]"
1 20 HIS 3.307 0.284 8 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 2 ASP H 1 2 ASP HA 2.800 . 2.800 2.983 2.942 2.993 0.193 7 0 "[ . 1 ]" 1
2 1 3 THR H 1 3 THR HA 2.800 . 2.800 2.965 2.896 2.988 0.188 1 0 "[ . 1 ]" 1
3 1 4 ARG H 1 4 ARG HA 2.800 . 2.800 2.355 2.297 2.820 0.020 3 0 "[ . 1 ]" 1
4 1 5 TYR H 1 5 TYR HA 2.800 2.800 3.500 3.064 3.045 3.088 . 0 0 "[ . 1 ]" 1
5 1 6 ASN H 1 6 ASN HA 2.800 2.800 3.500 3.065 3.046 3.077 . 0 0 "[ . 1 ]" 1
6 1 7 LYS H 1 7 LYS HA 2.800 . 2.800 2.236 2.174 2.354 . 0 0 "[ . 1 ]" 1
7 1 8 ASP H 1 8 ASP HA 2.800 . 2.800 2.445 2.430 2.535 . 0 0 "[ . 1 ]" 1
8 1 9 PHE H 1 9 PHE HA 2.800 . 2.800 2.304 2.271 2.313 . 0 0 "[ . 1 ]" 1
9 1 10 ILE H 1 10 ILE HA 2.800 . 2.800 2.269 2.211 2.613 . 0 0 "[ . 1 ]" 1
10 1 11 ASN H 1 11 ASN HA 2.800 . 2.800 2.948 2.945 2.959 0.159 10 0 "[ . 1 ]" 1
11 1 12 ASN H 1 12 ASN HA 2.800 . 2.800 2.790 2.438 2.836 0.036 3 0 "[ . 1 ]" 1
12 1 13 LYS H 1 13 LYS HA 2.800 . 2.800 2.819 2.380 2.880 0.080 4 0 "[ . 1 ]" 1
13 1 14 LEU H 1 14 LEU HA 2.800 2.800 3.500 2.927 2.650 2.976 0.150 1 0 "[ . 1 ]" 1
14 1 15 LEU H 1 15 LEU HA 2.800 . 2.800 2.887 2.261 2.963 0.163 5 0 "[ . 1 ]" 1
15 1 16 ASN H 1 16 ASN HA 2.800 . 2.800 2.917 2.217 2.999 0.199 10 0 "[ . 1 ]" 1
16 1 17 GLU H 1 17 GLU HA 2.800 . 2.800 2.584 2.362 2.761 . 0 0 "[ . 1 ]" 1
17 1 18 HIS H 1 18 HIS HA 2.800 . 2.800 2.697 2.298 3.031 0.231 7 0 "[ . 1 ]" 1
18 1 19 ALA H 1 19 ALA HA 2.800 . 2.800 2.483 2.249 2.881 0.081 5 0 "[ . 1 ]" 1
19 1 20 HIS H 1 20 HIS HA 2.800 . 2.800 2.881 2.845 2.935 0.135 10 0 "[ . 1 ]" 1
20 1 1 SER HA 1 1 SER HB2 2.800 . 2.800 2.536 2.531 2.555 . 0 0 "[ . 1 ]" 1
21 1 1 SER HA 1 1 SER HB3 2.800 2.800 3.500 3.080 3.077 3.084 . 0 0 "[ . 1 ]" 1
22 1 2 ASP H 1 2 ASP HB3 2.800 2.800 3.500 2.791 2.774 2.796 0.026 1 0 "[ . 1 ]" 1
23 1 2 ASP H 1 2 ASP HB2 2.800 2.800 3.500 2.838 2.703 3.649 0.149 1 0 "[ . 1 ]" 1
24 1 2 ASP HA 1 2 ASP HB3 2.800 2.800 3.500 3.050 2.654 3.092 0.146 1 0 "[ . 1 ]" 1
25 1 2 ASP HA 1 2 ASP HB2 2.800 2.800 3.500 2.695 2.640 2.704 0.160 1 0 "[ . 1 ]" 1
26 1 3 THR H 1 3 THR HB 2.800 2.800 3.500 3.606 3.507 3.723 0.223 1 0 "[ . 1 ]" 1
27 1 3 THR H 1 3 THR MG 2.800 . 3.800 2.900 2.663 3.111 . 0 0 "[ . 1 ]" 1
28 1 3 THR HA 1 3 THR HB 2.800 . 2.800 2.473 2.402 2.535 . 0 0 "[ . 1 ]" 1
29 1 3 THR HA 1 3 THR MG 2.800 . 3.800 2.928 2.456 3.318 . 0 0 "[ . 1 ]" 1
30 1 4 ARG H 1 4 ARG QB 3.500 2.800 4.500 3.518 3.489 3.570 . 0 0 "[ . 1 ]" 1
31 1 4 ARG H 1 4 ARG QG 2.800 . 3.800 3.071 2.987 3.114 . 0 0 "[ . 1 ]" 1
32 1 4 ARG H 1 4 ARG QD 2.800 . 3.800 3.112 2.941 3.287 . 0 0 "[ . 1 ]" 1
33 1 4 ARG HA 1 4 ARG QD 3.500 2.800 4.500 3.234 2.301 3.956 0.499 10 0 "[ . 1 ]" 1
34 1 4 ARG HA 1 4 ARG QG 3.500 2.800 4.500 2.794 2.384 3.578 0.416 7 0 "[ . 1 ]" 1
35 1 4 ARG QB 1 4 ARG QD 3.500 2.800 5.500 2.613 2.303 2.941 0.497 5 0 "[ . 1 ]" 1
36 1 4 ARG QG 1 4 ARG QH 2.800 . 6.200 3.461 2.514 3.658 . 0 0 "[ . 1 ]" 1
37 1 4 ARG QD 1 4 ARG QH 2.800 . 6.200 2.043 1.918 2.079 . 0 0 "[ . 1 ]" 1
38 1 5 TYR H 1 5 TYR HB2 2.800 . 2.800 2.875 2.865 2.892 0.092 5 0 "[ . 1 ]" 1
39 1 5 TYR H 1 5 TYR HB3 2.800 . 2.800 2.844 2.813 2.865 0.065 10 0 "[ . 1 ]" 1
40 1 5 TYR HA 1 5 TYR HB2 2.800 . 2.800 2.698 2.651 2.724 . 0 0 "[ . 1 ]" 1
41 1 5 TYR HA 1 5 TYR HB3 3.500 2.800 5.500 3.085 3.075 3.090 . 0 0 "[ . 1 ]" 1
42 1 5 TYR HB3 1 5 TYR QD 2.800 . 4.800 2.489 2.411 2.536 . 0 0 "[ . 1 ]" 1
43 1 5 TYR HB2 1 5 TYR QD 2.800 . 4.800 2.502 2.467 2.570 . 0 0 "[ . 1 ]" 1
44 1 5 TYR HA 1 5 TYR QD 2.800 . 4.800 2.868 2.703 2.957 . 0 0 "[ . 1 ]" 1
45 1 6 ASN H 1 6 ASN HB2 2.800 . 2.800 2.755 2.644 2.837 0.037 1 0 "[ . 1 ]" 1
46 1 6 ASN H 1 6 ASN HB3 2.800 . 2.800 2.670 2.637 2.702 . 0 0 "[ . 1 ]" 1
47 1 6 ASN HA 1 6 ASN HB2 2.800 . 2.800 2.580 2.570 2.586 . 0 0 "[ . 1 ]" 1
48 1 6 ASN HA 1 6 ASN HB3 3.500 2.800 5.500 3.077 3.071 3.086 . 0 0 "[ . 1 ]" 1
49 1 6 ASN HB3 1 6 ASN HD22 3.500 2.800 5.500 3.537 3.530 3.555 . 0 0 "[ . 1 ]" 1
50 1 7 LYS H 1 7 LYS QB 2.800 . 3.800 3.487 3.390 3.525 . 0 0 "[ . 1 ]" 1
51 1 7 LYS H 1 7 LYS QG 2.800 . 3.800 3.188 3.121 3.425 . 0 0 "[ . 1 ]" 1
52 1 7 LYS H 1 7 LYS QD 2.800 . 3.800 3.124 2.924 3.208 . 0 0 "[ . 1 ]" 1
53 1 7 LYS HA 1 7 LYS QG 2.800 . 3.800 2.868 2.261 3.121 . 0 0 "[ . 1 ]" 1
54 1 7 LYS HA 1 7 LYS QD 2.800 . 3.800 2.483 2.228 3.432 . 0 0 "[ . 1 ]" 1
55 1 7 LYS HA 1 7 LYS QE 2.800 . 3.800 2.909 2.825 3.061 . 0 0 "[ . 1 ]" 1
56 1 8 ASP HA 1 8 ASP HB2 2.800 . 2.800 2.333 2.319 2.356 . 0 0 "[ . 1 ]" 1
57 1 8 ASP HA 1 8 ASP HB3 3.500 2.800 5.500 2.979 2.966 2.984 . 0 0 "[ . 1 ]" 1
58 1 8 ASP H 1 8 ASP HB3 2.800 . 2.800 3.036 2.975 3.057 0.257 3 0 "[ . 1 ]" 1
59 1 8 ASP H 1 8 ASP HB2 2.800 . 2.800 2.724 2.530 2.785 . 0 0 "[ . 1 ]" 1
60 1 9 PHE H 1 9 PHE HB2 2.800 . 2.800 2.900 2.864 2.917 0.117 1 0 "[ . 1 ]" 1
61 1 9 PHE H 1 9 PHE HB3 3.500 2.800 5.500 3.619 3.588 3.657 . 0 0 "[ . 1 ]" 1
62 1 9 PHE HA 1 9 PHE HB2 2.800 . 2.800 2.510 2.492 2.553 . 0 0 "[ . 1 ]" 1
63 1 9 PHE HA 1 9 PHE HB3 3.500 2.800 5.500 3.072 3.069 3.079 . 0 0 "[ . 1 ]" 1
64 1 9 PHE HB3 1 9 PHE QD 2.800 . 4.800 2.417 2.391 2.457 . 0 0 "[ . 1 ]" 1
65 1 9 PHE HB2 1 9 PHE QD 2.800 . 4.800 2.561 2.498 2.601 . 0 0 "[ . 1 ]" 1
66 1 9 PHE HA 1 9 PHE QD 3.500 2.800 5.500 2.664 2.600 2.772 0.200 1 0 "[ . 1 ]" 1
67 1 10 ILE H 1 10 ILE HB 2.800 . 2.800 2.958 2.883 2.977 0.177 2 0 "[ . 1 ]" 1
68 1 10 ILE H 1 10 ILE HG12 3.500 2.800 5.500 4.098 3.741 4.155 . 0 0 "[ . 1 ]" 1
69 1 10 ILE H 1 10 ILE HG13 2.800 . 2.800 2.821 2.241 2.889 0.089 3 0 "[ . 1 ]" 1
70 1 10 ILE H 1 10 ILE MD 3.500 2.800 5.500 4.112 3.495 4.198 . 0 0 "[ . 1 ]" 1
71 1 10 ILE HA 1 10 ILE HB 2.800 . 2.800 2.909 2.882 3.065 0.265 10 0 "[ . 1 ]" 1
72 1 10 ILE HA 1 10 ILE HG12 2.800 . 2.800 2.563 2.507 2.815 0.015 10 0 "[ . 1 ]" 1
73 1 10 ILE HA 1 10 ILE HG13 2.800 . 2.800 2.346 2.297 2.668 . 0 0 "[ . 1 ]" 1
74 1 10 ILE HA 1 10 ILE MD 3.500 2.800 4.500 3.788 3.763 3.944 . 0 0 "[ . 1 ]" 1
75 1 10 ILE HB 1 10 ILE HG12 3.500 2.800 4.500 3.053 3.041 3.057 . 0 0 "[ . 1 ]" 1
76 1 10 ILE HB 1 10 ILE HG13 2.800 . 2.800 2.490 2.454 2.629 . 0 0 "[ . 1 ]" 1
77 1 10 ILE HB 1 10 ILE MD 2.800 . 3.800 2.406 2.329 2.427 . 0 0 "[ . 1 ]" 1
78 1 11 ASN H 1 11 ASN HB2 2.800 . 2.800 2.701 2.664 2.854 0.054 10 0 "[ . 1 ]" 1
79 1 11 ASN H 1 11 ASN HB3 2.800 . 2.800 2.625 2.598 2.651 . 0 0 "[ . 1 ]" 1
80 1 11 ASN HA 1 11 ASN HB2 2.800 . 2.800 2.530 2.515 2.608 . 0 0 "[ . 1 ]" 1
81 1 11 ASN HA 1 11 ASN HB3 3.500 2.800 3.500 3.052 3.042 3.093 . 0 0 "[ . 1 ]" 1
82 1 12 ASN H 1 12 ASN HB3 2.800 . 2.800 2.769 2.717 3.007 0.207 10 0 "[ . 1 ]" 1
83 1 12 ASN H 1 12 ASN HB2 2.800 . 2.800 2.475 2.375 2.501 . 0 0 "[ . 1 ]" 1
84 1 12 ASN HB3 1 12 ASN HD22 3.500 2.800 3.500 3.523 3.517 3.570 0.070 10 0 "[ . 1 ]" 1
85 1 13 LYS H 1 13 LYS QB 2.800 . 3.800 2.761 2.500 3.529 . 0 0 "[ . 1 ]" 1
86 1 13 LYS H 1 13 LYS QG 2.800 . 3.800 2.383 2.049 3.135 . 0 0 "[ . 1 ]" 1
87 1 13 LYS H 1 13 LYS QD 2.800 . 3.800 3.381 3.231 3.642 . 0 0 "[ . 1 ]" 1
88 1 13 LYS HA 1 13 LYS QG 2.800 . 3.800 3.136 3.049 3.280 . 0 0 "[ . 1 ]" 1
89 1 13 LYS HA 1 13 LYS QD 2.800 . 3.800 2.445 2.254 2.904 . 0 0 "[ . 1 ]" 1
90 1 13 LYS HA 1 13 LYS QE 2.800 . 3.800 2.708 2.255 3.141 . 0 0 "[ . 1 ]" 1
91 1 14 LEU H 1 14 LEU HB2 2.800 . 2.800 2.667 2.535 3.136 0.336 10 0 "[ . 1 ]" 1
92 1 14 LEU H 1 14 LEU HB3 2.800 . 2.800 2.662 2.508 3.199 0.399 1 0 "[ . 1 ]" 1
93 1 15 LEU H 1 15 LEU QB 2.800 . 3.800 2.534 2.408 3.417 . 0 0 "[ . 1 ]" 1
94 1 15 LEU H 1 15 LEU HG 3.500 2.800 3.500 2.710 2.676 2.721 0.124 1 0 "[ . 1 ]" 1
95 1 15 LEU H 1 15 LEU QD 3.500 2.800 4.500 3.331 3.239 3.387 . 0 0 "[ . 1 ]" 1
96 1 15 LEU HA 1 15 LEU HG 3.500 2.800 3.500 3.061 2.744 3.162 0.056 1 0 "[ . 1 ]" 1
97 1 15 LEU HA 1 15 LEU QD 3.500 3.500 4.500 2.196 2.118 2.473 1.382 10 11 [-********+*] 1
98 1 15 LEU MD1 1 15 LEU MD2 3.500 2.800 5.500 2.162 2.152 2.210 0.648 7 11 [-*****+****] 1
99 1 16 ASN H 1 16 ASN HB2 2.800 . 2.800 2.984 2.907 3.307 0.507 1 1 "[+ . 1 ]" 1
100 1 16 ASN H 1 16 ASN HB3 2.800 . 2.800 2.753 2.656 2.897 0.097 1 0 "[ . 1 ]" 1
101 1 16 ASN HA 1 16 ASN HB2 2.800 . 2.800 2.497 1.962 2.652 . 0 0 "[ . 1 ]" 1
102 1 16 ASN HA 1 16 ASN HB3 3.500 2.800 3.500 3.000 2.716 3.087 0.084 1 0 "[ . 1 ]" 1
103 1 17 GLU H 1 17 GLU HB2 2.800 . 2.800 2.920 2.883 2.981 0.181 1 0 "[ . 1 ]" 1
104 1 17 GLU H 1 17 GLU HB3 3.500 2.800 5.500 3.808 3.793 3.819 . 0 0 "[ . 1 ]" 1
105 1 17 GLU H 1 17 GLU HG2 2.800 . 2.800 2.887 2.875 2.913 0.113 5 0 "[ . 1 ]" 1
106 1 17 GLU H 1 17 GLU HG3 2.800 . 2.800 2.292 2.223 2.384 . 0 0 "[ . 1 ]" 1
107 1 17 GLU HA 1 17 GLU HB2 2.800 . 2.800 2.972 2.966 2.978 0.178 5 0 "[ . 1 ]" 1
108 1 17 GLU HA 1 17 GLU HB3 2.800 . 2.800 2.496 2.440 2.543 . 0 0 "[ . 1 ]" 1
109 1 17 GLU HA 1 17 GLU HG2 2.800 . 2.800 2.442 2.364 2.515 . 0 0 "[ . 1 ]" 1
110 1 17 GLU HA 1 17 GLU HG3 3.500 2.800 5.500 3.262 3.170 3.367 . 0 0 "[ . 1 ]" 1
111 1 18 HIS H 1 18 HIS HB2 2.800 . 2.800 2.867 2.827 2.956 0.156 1 0 "[ . 1 ]" 1
112 1 18 HIS H 1 18 HIS HB3 3.500 2.800 5.500 3.743 2.855 3.942 . 0 0 "[ . 1 ]" 1
113 1 18 HIS HB2 1 18 HIS HD2 2.800 . 2.800 2.834 2.809 2.858 0.058 1 0 "[ . 1 ]" 1
114 1 18 HIS HB3 1 18 HIS HD2 2.800 . 2.800 2.838 2.829 2.846 0.046 6 0 "[ . 1 ]" 1
115 1 19 ALA H 1 19 ALA MB 2.800 . 3.800 2.651 2.274 3.124 . 0 0 "[ . 1 ]" 1
116 1 20 HIS H 1 20 HIS HB2 2.800 . 2.800 2.442 2.392 2.526 . 0 0 "[ . 1 ]" 1
117 1 20 HIS H 1 20 HIS HB3 2.800 . 2.800 2.759 2.663 2.823 0.023 7 0 "[ . 1 ]" 1
118 1 20 HIS HB2 1 20 HIS HD2 2.800 . 2.800 2.854 2.852 2.856 0.056 8 0 "[ . 1 ]" 1
119 1 20 HIS HB3 1 20 HIS HD2 2.800 . 2.800 2.819 2.817 2.821 0.021 10 0 "[ . 1 ]" 1
120 1 2 ASP H 1 3 THR H 2.800 . 2.800 2.853 2.819 2.870 0.070 1 0 "[ . 1 ]" 1
121 1 3 THR H 1 4 ARG H 2.800 . 2.800 2.782 1.914 2.904 0.104 1 0 "[ . 1 ]" 1
122 1 4 ARG H 1 5 TYR H 2.800 . 2.800 2.696 1.895 2.821 0.021 2 0 "[ . 1 ]" 1
123 1 5 TYR H 1 6 ASN H 2.800 . 2.800 2.826 2.812 2.883 0.083 3 0 "[ . 1 ]" 1
124 1 6 ASN H 1 7 LYS H 3.500 2.800 3.500 3.425 3.355 3.487 . 0 0 "[ . 1 ]" 1
125 1 7 LYS H 1 8 ASP H 2.800 . 2.800 2.920 2.836 2.948 0.148 5 0 "[ . 1 ]" 1
126 1 8 ASP H 1 9 PHE H 3.500 2.800 3.500 3.243 3.193 3.265 . 0 0 "[ . 1 ]" 1
127 1 9 PHE H 1 10 ILE H 3.500 2.800 3.500 2.986 2.935 3.026 . 0 0 "[ . 1 ]" 1
128 1 10 ILE H 1 11 ASN H 3.500 2.800 3.500 2.840 2.775 2.862 0.025 1 0 "[ . 1 ]" 1
129 1 11 ASN H 1 12 ASN H 3.500 2.800 3.500 2.731 2.632 2.744 0.168 1 0 "[ . 1 ]" 1
130 1 12 ASN H 1 13 LYS H 3.500 2.800 3.500 3.282 3.226 3.453 . 0 0 "[ . 1 ]" 1
131 1 13 LYS H 1 14 LEU H 2.800 . 2.800 2.773 2.210 2.894 0.094 3 0 "[ . 1 ]" 1
132 1 14 LEU H 1 15 LEU H 3.500 2.800 3.500 2.750 2.237 2.848 0.563 10 1 "[ . + ]" 1
133 1 15 LEU H 1 16 ASN H 3.500 2.800 3.500 2.950 2.776 3.010 0.024 1 0 "[ . 1 ]" 1
134 1 16 ASN H 1 17 GLU H 3.500 2.800 3.500 3.062 2.688 3.527 0.112 5 0 "[ . 1 ]" 1
135 1 17 GLU H 1 18 HIS H 3.500 2.800 3.500 3.220 2.982 3.486 . 0 0 "[ . 1 ]" 1
136 1 18 HIS H 1 19 ALA H 3.500 2.800 3.500 2.939 2.770 3.364 0.030 1 0 "[ . 1 ]" 1
137 1 19 ALA H 1 20 HIS H 3.500 2.800 3.500 3.502 3.037 3.784 0.284 8 0 "[ . 1 ]" 1
138 1 1 SER HA 1 2 ASP H 3.500 2.800 3.500 3.528 3.516 3.560 0.060 1 0 "[ . 1 ]" 1
139 1 2 ASP HA 1 3 THR H 2.800 . 2.800 2.871 2.826 2.946 0.146 1 0 "[ . 1 ]" 1
140 1 3 THR HA 1 4 ARG H 2.800 . 2.800 2.544 2.408 2.923 0.123 3 0 "[ . 1 ]" 1
141 1 4 ARG HA 1 5 TYR H 2.800 . 2.800 2.836 2.820 2.943 0.143 3 0 "[ . 1 ]" 1
142 1 5 TYR HA 1 6 ASN H 2.800 . 2.800 2.713 2.672 2.732 . 0 0 "[ . 1 ]" 1
143 1 6 ASN HA 1 7 LYS H 2.800 . 2.800 2.639 2.508 2.765 . 0 0 "[ . 1 ]" 1
144 1 7 LYS HA 1 8 ASP H 2.800 . 2.800 2.122 2.052 2.524 . 0 0 "[ . 1 ]" 1
145 1 8 ASP HA 1 9 PHE H 3.500 2.800 3.500 2.730 2.719 2.754 0.081 1 0 "[ . 1 ]" 1
146 1 9 PHE HA 1 10 ILE H 3.500 2.800 3.500 2.761 2.738 2.897 0.062 8 0 "[ . 1 ]" 1
147 1 10 ILE HA 1 11 ASN H 2.800 . 2.800 2.805 2.340 2.880 0.080 8 0 "[ . 1 ]" 1
148 1 11 ASN HA 1 12 ASN H 3.500 2.800 3.500 3.626 3.621 3.640 0.140 1 0 "[ . 1 ]" 1
149 1 12 ASN HA 1 13 LYS H 3.500 2.800 3.500 3.515 2.974 3.606 0.106 3 0 "[ . 1 ]" 1
150 1 13 LYS HA 1 14 LEU H 3.500 2.800 3.500 3.395 2.750 3.527 0.050 10 0 "[ . 1 ]" 1
151 1 14 LEU HA 1 15 LEU H 3.500 2.800 3.500 3.532 2.807 3.835 0.335 10 0 "[ . 1 ]" 1
152 1 15 LEU HA 1 16 ASN H 2.800 . 2.800 2.944 2.879 3.013 0.213 1 0 "[ . 1 ]" 1
153 1 16 ASN HA 1 17 GLU H 2.800 . 2.800 2.864 2.022 3.316 0.516 5 2 "[ - + 1 ]" 1
154 1 17 GLU HA 1 18 HIS H 2.800 . 2.800 2.886 2.461 3.215 0.415 7 0 "[ . 1 ]" 1
155 1 18 HIS HA 1 19 ALA H 2.800 . 2.800 2.663 2.359 2.818 0.018 7 0 "[ . 1 ]" 1
156 1 19 ALA HA 1 20 HIS H 2.800 . 2.800 2.281 2.131 2.492 . 0 0 "[ . 1 ]" 1
157 1 1 SER HA 1 3 THR H 3.500 2.800 3.500 3.590 3.560 3.598 0.098 2 0 "[ . 1 ]" 1
158 1 3 THR HA 1 5 TYR H 3.500 3.500 4.500 4.505 4.320 4.541 0.041 7 0 "[ . 1 ]" 1
159 1 4 ARG HA 1 6 ASN H 3.500 2.800 3.500 3.564 3.502 3.600 0.100 5 0 "[ . 1 ]" 1
160 1 5 TYR HA 1 7 LYS H 3.500 2.800 3.500 3.606 3.559 3.652 0.152 10 0 "[ . 1 ]" 1
161 1 7 LYS HA 1 9 PHE H 3.500 3.500 4.500 4.528 4.502 4.553 0.053 1 0 "[ . 1 ]" 1
162 1 9 PHE HA 1 11 ASN H 3.500 3.500 4.500 4.427 4.391 4.525 0.025 10 0 "[ . 1 ]" 1
163 1 10 ILE HA 1 12 ASN H 3.500 3.500 4.500 4.437 4.341 4.515 0.015 3 0 "[ . 1 ]" 1
164 1 12 ASN HA 1 14 LEU H 3.500 3.500 4.500 4.385 3.410 4.522 0.090 1 0 "[ . 1 ]" 1
165 1 14 LEU HA 1 16 ASN H 3.500 2.800 3.500 3.570 3.532 3.824 0.324 1 0 "[ . 1 ]" 1
166 1 7 LYS HA 1 10 ILE H 3.500 3.500 4.500 4.734 4.685 4.752 0.252 3 0 "[ . 1 ]" 1
167 1 10 ILE HA 1 13 LYS H 3.500 3.500 4.500 4.075 3.422 5.020 0.520 10 1 "[ . + ]" 1
168 1 12 ASN HA 1 15 LEU H 3.500 2.800 3.500 3.622 3.410 4.205 0.705 10 1 "[ . + ]" 1
169 1 13 LYS HA 1 16 ASN H 3.500 3.500 4.500 4.501 4.244 4.538 0.038 5 0 "[ . 1 ]" 1
170 1 13 LYS HA 1 16 ASN HB2 3.500 3.500 4.500 4.397 4.168 4.512 0.012 10 0 "[ . 1 ]" 1
171 1 13 LYS HA 1 16 ASN HB3 3.500 3.500 4.500 3.720 3.459 4.972 0.472 1 0 "[ . 1 ]" 1
172 1 16 ASN HA 1 19 ALA H 3.500 3.500 4.500 4.224 3.597 4.686 0.186 4 0 "[ . 1 ]" 1
173 1 5 TYR HA 1 9 PHE H 3.500 3.500 4.500 3.842 3.482 4.526 0.026 10 0 "[ . 1 ]" 1
174 1 8 ASP HA 1 12 ASN H 3.500 3.500 4.500 4.694 4.665 4.819 0.319 10 0 "[ . 1 ]" 1
175 1 10 ILE HA 1 14 LEU H 3.500 3.500 4.500 4.638 4.502 5.234 0.734 10 2 "[- . + ]" 1
176 1 14 LEU HA 1 18 HIS H 3.500 2.800 3.500 3.576 3.347 4.026 0.526 1 1 "[+ . 1 ]" 1
177 1 7 LYS QB 1 10 ILE HA 3.500 3.500 4.500 3.453 3.230 4.168 0.270 1 0 "[ . 1 ]" 1
178 1 16 ASN QB 1 19 ALA HA 3.500 2.800 4.500 3.767 2.592 4.435 0.208 10 0 "[ . 1 ]" 1
179 1 7 LYS H 1 9 PHE H 3.500 3.500 4.500 3.960 3.820 4.163 . 0 0 "[ . 1 ]" 1
180 1 16 ASN H 1 18 HIS H 3.500 2.800 3.500 3.408 3.067 3.681 0.181 1 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 2
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 13.423
_Distance_constraint_stats_list.Viol_max 0.536
_Distance_constraint_stats_list.Viol_rms 0.1275
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0555
_Distance_constraint_stats_list.Viol_average_violations_only 0.1017
_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 1 SER 0.373 0.078 3 0 "[ . 1 ]"
1 5 TYR 0.373 0.078 3 0 "[ . 1 ]"
1 11 ASN 0.847 0.536 1 1 "[+ . 1 ]"
1 15 LEU 0.847 0.536 1 1 "[+ . 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 11 ASN O 1 15 LEU H . . 2.500 2.324 2.159 3.036 0.536 1 1 "[+ . 1 ]" 2
2 1 1 SER O 1 5 TYR H . . 2.500 2.530 2.460 2.578 0.078 3 0 "[ . 1 ]" 2
stop_
save_
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