NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
482503 |
1pmc   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pmc
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 153
_Distance_constraint_stats_list.Viol_count 1129
_Distance_constraint_stats_list.Viol_total 4698.568
_Distance_constraint_stats_list.Viol_max 0.497
_Distance_constraint_stats_list.Viol_rms 0.0626
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0237
_Distance_constraint_stats_list.Viol_average_violations_only 0.1156
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
1 2 ILE 13.245 0.258 21 0 "[ . 1 . 2 . 3 . ]"
1 3 SER 20.706 0.497 19 0 "[ . 1 . 2 . 3 . ]"
1 4 CYS 4.933 0.365 19 0 "[ . 1 . 2 . 3 . ]"
1 5 GLU 3.967 0.331 31 0 "[ . 1 . 2 . 3 . ]"
1 6 PRO 2.476 0.114 27 0 "[ . 1 . 2 . 3 . ]"
1 7 GLY 1.066 0.151 29 0 "[ . 1 . 2 . 3 . ]"
1 8 LYS 0.018 0.011 17 0 "[ . 1 . 2 . 3 . ]"
1 9 THR 1.812 0.143 35 0 "[ . 1 . 2 . 3 . ]"
1 10 PHE 33.995 0.485 21 0 "[ . 1 . 2 . 3 . ]"
1 11 LYS 3.266 0.116 36 0 "[ . 1 . 2 . 3 . ]"
1 12 ASP 4.712 0.232 13 0 "[ . 1 . 2 . 3 . ]"
1 13 LYS 1.915 0.258 26 0 "[ . 1 . 2 . 3 . ]"
1 14 CYS 1.767 0.148 19 0 "[ . 1 . 2 . 3 . ]"
1 15 ASN 15.052 0.423 29 0 "[ . 1 . 2 . 3 . ]"
1 16 THR 13.091 0.423 29 0 "[ . 1 . 2 . 3 . ]"
1 17 CYS 33.156 0.362 1 0 "[ . 1 . 2 . 3 . ]"
1 18 ARG 0.118 0.021 7 0 "[ . 1 . 2 . 3 . ]"
1 19 CYS 12.290 0.485 21 0 "[ . 1 . 2 . 3 . ]"
1 20 GLY 7.751 0.335 8 0 "[ . 1 . 2 . 3 . ]"
1 21 ALA 0.018 0.012 34 0 "[ . 1 . 2 . 3 . ]"
1 22 ASP 0.120 0.102 19 0 "[ . 1 . 2 . 3 . ]"
1 23 GLY 1.365 0.114 27 0 "[ . 1 . 2 . 3 . ]"
1 24 LYS 4.105 0.280 19 0 "[ . 1 . 2 . 3 . ]"
1 25 SER 18.373 0.497 19 0 "[ . 1 . 2 . 3 . ]"
1 26 ALA 3.770 0.161 8 0 "[ . 1 . 2 . 3 . ]"
1 27 ALA 0.053 0.021 7 0 "[ . 1 . 2 . 3 . ]"
1 28 CYS 24.235 0.279 11 0 "[ . 1 . 2 . 3 . ]"
1 29 THR 18.053 0.279 11 0 "[ . 1 . 2 . 3 . ]"
1 30 LEU 2.107 0.137 18 0 "[ . 1 . 2 . 3 . ]"
1 31 LYS 0.489 0.162 8 0 "[ . 1 . 2 . 3 . ]"
1 32 ALA 0.489 0.162 8 0 "[ . 1 . 2 . 3 . ]"
1 33 CYS 1.835 0.148 19 0 "[ . 1 . 2 . 3 . ]"
1 34 PRO 0.295 0.086 19 0 "[ . 1 . 2 . 3 . ]"
1 35 ASN 0.030 0.029 19 0 "[ . 1 . 2 . 3 . ]"
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 9 THR H 1 9 THR HB 2.500 . 2.700 2.677 2.556 2.770 0.070 34 0 "[ . 1 . 2 . 3 . ]" 1
2 1 13 LYS H 1 13 LYS HA 2.500 . 2.700 2.540 2.366 2.958 0.258 26 0 "[ . 1 . 2 . 3 . ]" 1
3 1 15 ASN HB2 1 15 ASN HD21 2.500 . 2.700 2.295 2.253 2.868 0.168 29 0 "[ . 1 . 2 . 3 . ]" 1
4 1 15 ASN HB2 1 15 ASN HD22 3.300 . 3.500 3.534 3.516 3.728 0.228 29 0 "[ . 1 . 2 . 3 . ]" 1
5 1 16 THR H 1 16 THR HB 3.300 . 3.500 3.431 3.337 3.529 0.029 6 0 "[ . 1 . 2 . 3 . ]" 1
6 1 17 CYS H 1 17 CYS HB2 2.500 . 2.700 2.466 2.289 2.577 . 0 0 "[ . 1 . 2 . 3 . ]" 1
7 1 19 CYS H 1 19 CYS HB3 2.500 . 2.700 2.685 2.581 2.839 0.139 35 0 "[ . 1 . 2 . 3 . ]" 1
8 1 19 CYS H 1 19 CYS HB2 2.500 . 2.700 2.163 1.878 2.271 . 0 0 "[ . 1 . 2 . 3 . ]" 1
9 1 20 GLY H 1 20 GLY HA3 2.500 . 2.700 2.422 2.341 2.938 0.238 29 0 "[ . 1 . 2 . 3 . ]" 1
10 1 28 CYS H 1 28 CYS HB3 2.500 . 2.700 2.841 2.800 2.979 0.279 29 0 "[ . 1 . 2 . 3 . ]" 1
11 1 29 THR H 1 29 THR HB 3.300 . 3.500 2.798 2.705 2.895 . 0 0 "[ . 1 . 2 . 3 . ]" 1
12 1 32 ALA H 1 32 ALA MB 2.500 . 2.700 2.079 1.943 2.183 . 0 0 "[ . 1 . 2 . 3 . ]" 1
13 1 2 ILE HA 1 3 SER H 2.500 . 2.700 2.437 2.410 2.513 . 0 0 "[ . 1 . 2 . 3 . ]" 1
14 1 3 SER HA 1 4 CYS H 2.500 . 2.700 2.385 2.228 3.065 0.365 19 0 "[ . 1 . 2 . 3 . ]" 1
15 1 6 PRO HA 1 7 GLY H 2.500 . 2.700 2.196 2.145 2.226 . 0 0 "[ . 1 . 2 . 3 . ]" 1
16 1 8 LYS HA 1 9 THR H 3.300 . 3.500 2.492 2.373 2.579 . 0 0 "[ . 1 . 2 . 3 . ]" 1
17 1 9 THR HA 1 10 PHE H 2.500 . 2.700 2.422 2.345 2.527 . 0 0 "[ . 1 . 2 . 3 . ]" 1
18 1 10 PHE HA 1 11 LYS H 2.500 . 2.700 2.753 2.716 2.783 0.083 7 0 "[ . 1 . 2 . 3 . ]" 1
19 1 12 ASP HA 1 13 LYS H 3.300 . 3.500 2.825 2.224 3.559 0.059 26 0 "[ . 1 . 2 . 3 . ]" 1
20 1 13 LYS HA 1 14 CYS H 3.300 . 3.500 3.000 2.839 3.237 . 0 0 "[ . 1 . 2 . 3 . ]" 1
21 1 14 CYS HA 1 15 ASN H 4.800 . 5.000 3.278 3.166 3.381 . 0 0 "[ . 1 . 2 . 3 . ]" 1
22 1 16 THR HA 1 17 CYS H 2.500 . 2.700 2.174 2.146 2.197 . 0 0 "[ . 1 . 2 . 3 . ]" 1
23 1 17 CYS HA 1 18 ARG H 2.500 . 2.700 2.484 2.258 2.542 . 0 0 "[ . 1 . 2 . 3 . ]" 1
24 1 22 ASP HA 1 23 GLY H 3.300 . 3.500 2.468 2.252 3.602 0.102 19 0 "[ . 1 . 2 . 3 . ]" 1
25 1 23 GLY QA 1 24 LYS H 3.300 . 3.500 2.679 2.441 2.884 . 0 0 "[ . 1 . 2 . 3 . ]" 1
26 1 24 LYS HA 1 25 SER H 3.300 . 3.500 3.131 2.639 3.414 . 0 0 "[ . 1 . 2 . 3 . ]" 1
27 1 25 SER HA 1 26 ALA H 3.300 . 3.500 2.592 2.462 2.756 . 0 0 "[ . 1 . 2 . 3 . ]" 1
28 1 26 ALA HA 1 27 ALA H 2.500 . 2.700 2.278 2.233 2.384 . 0 0 "[ . 1 . 2 . 3 . ]" 1
29 1 28 CYS HA 1 29 THR H 2.500 . 2.700 2.574 2.522 2.645 . 0 0 "[ . 1 . 2 . 3 . ]" 1
30 1 29 THR HA 1 30 LEU H 2.500 . 2.700 2.394 2.332 2.447 . 0 0 "[ . 1 . 2 . 3 . ]" 1
31 1 30 LEU HA 1 31 LYS H 3.300 . 3.500 2.404 2.224 2.670 . 0 0 "[ . 1 . 2 . 3 . ]" 1
32 1 31 LYS HA 1 32 ALA H 2.500 . 2.700 2.654 2.465 2.862 0.162 8 0 "[ . 1 . 2 . 3 . ]" 1
33 1 32 ALA HA 1 33 CYS H 2.500 . 2.700 2.318 2.280 2.403 . 0 0 "[ . 1 . 2 . 3 . ]" 1
34 1 34 PRO HA 1 35 ASN H 2.500 . 2.700 2.336 2.202 2.729 0.029 19 0 "[ . 1 . 2 . 3 . ]" 1
35 1 7 GLY H 1 8 LYS H 3.300 . 3.500 2.512 2.308 2.696 . 0 0 "[ . 1 . 2 . 3 . ]" 1
36 1 15 ASN H 1 16 THR H 3.300 . 3.500 3.652 3.570 3.923 0.423 29 0 "[ . 1 . 2 . 3 . ]" 1
37 1 21 ALA H 1 22 ASP H 3.300 . 3.500 2.885 2.316 3.512 0.012 34 0 "[ . 1 . 2 . 3 . ]" 1
38 1 24 LYS H 1 25 SER H 2.500 . 2.700 1.972 1.774 2.980 0.280 19 0 "[ . 1 . 2 . 3 . ]" 1
39 1 1 GLU QB 1 2 ILE H 3.300 . 3.500 2.392 1.860 3.169 . 0 0 "[ . 1 . 2 . 3 . ]" 1
40 1 2 ILE HB 1 3 SER H 3.300 . 3.500 3.691 3.503 3.758 0.258 21 0 "[ . 1 . 2 . 3 . ]" 1
41 1 2 ILE MG 1 3 SER H 3.300 . 3.500 1.727 1.681 1.770 0.119 21 0 "[ . 1 . 2 . 3 . ]" 1
42 1 3 SER QB 1 4 CYS H 3.300 . 3.500 2.891 1.866 3.580 0.080 35 0 "[ . 1 . 2 . 3 . ]" 1
43 1 4 CYS HB3 1 5 GLU H 3.300 . 3.500 3.557 2.843 3.831 0.331 31 0 "[ . 1 . 2 . 3 . ]" 1
44 1 4 CYS HB2 1 5 GLU H 3.300 . 3.500 2.495 1.883 3.757 0.257 23 0 "[ . 1 . 2 . 3 . ]" 1
45 1 5 GLU HA 1 6 PRO HD3 2.500 . 2.700 2.560 2.302 2.679 . 0 0 "[ . 1 . 2 . 3 . ]" 1
46 1 5 GLU HA 1 6 PRO HD2 2.500 . 2.700 1.890 1.856 2.208 . 0 0 "[ . 1 . 2 . 3 . ]" 1
47 1 6 PRO HB3 1 7 GLY H 4.800 . 5.000 4.063 3.820 4.233 . 0 0 "[ . 1 . 2 . 3 . ]" 1
48 1 6 PRO HB2 1 7 GLY H 4.800 . 5.000 3.640 3.347 3.871 . 0 0 "[ . 1 . 2 . 3 . ]" 1
49 1 8 LYS QB 1 9 THR H 2.500 . 2.700 2.353 2.123 2.538 . 0 0 "[ . 1 . 2 . 3 . ]" 1
50 1 9 THR HB 1 10 PHE H 3.300 . 3.500 3.514 3.282 3.643 0.143 35 0 "[ . 1 . 2 . 3 . ]" 1
51 1 9 THR MG 1 10 PHE H 3.300 . 3.500 1.946 1.827 2.226 . 0 0 "[ . 1 . 2 . 3 . ]" 1
52 1 10 PHE QB 1 11 LYS H 2.500 . 2.700 1.924 1.813 2.043 . 0 0 "[ . 1 . 2 . 3 . ]" 1
53 1 11 LYS HB3 1 12 ASP H 3.300 . 3.500 2.033 1.864 2.512 . 0 0 "[ . 1 . 2 . 3 . ]" 1
54 1 11 LYS HB2 1 12 ASP H 3.300 . 3.500 3.421 3.248 3.550 0.050 13 0 "[ . 1 . 2 . 3 . ]" 1
55 1 12 ASP HB2 1 13 LYS H 4.800 . 5.000 3.873 3.346 4.590 . 0 0 "[ . 1 . 2 . 3 . ]" 1
56 1 13 LYS HB3 1 14 CYS H 2.500 . 2.700 2.001 1.851 2.225 . 0 0 "[ . 1 . 2 . 3 . ]" 1
57 1 13 LYS HB2 1 14 CYS H 2.500 . 2.700 2.510 2.085 2.733 0.033 18 0 "[ . 1 . 2 . 3 . ]" 1
58 1 15 ASN HB3 1 16 THR H 3.300 . 3.500 1.777 1.717 1.819 0.083 29 0 "[ . 1 . 2 . 3 . ]" 1
59 1 15 ASN HB2 1 16 THR H 3.300 . 3.500 2.523 2.443 2.953 . 0 0 "[ . 1 . 2 . 3 . ]" 1
60 1 16 THR HB 1 17 CYS H 3.300 . 3.500 3.686 3.610 3.737 0.237 11 0 "[ . 1 . 2 . 3 . ]" 1
61 1 17 CYS HB3 1 18 ARG H 3.300 . 3.500 2.196 1.987 3.102 . 0 0 "[ . 1 . 2 . 3 . ]" 1
62 1 17 CYS HB2 1 18 ARG H 4.800 . 5.000 3.361 3.176 4.080 . 0 0 "[ . 1 . 2 . 3 . ]" 1
63 1 18 ARG HG3 1 19 CYS H 4.800 . 5.000 4.160 3.496 4.830 . 0 0 "[ . 1 . 2 . 3 . ]" 1
64 1 18 ARG HG2 1 19 CYS H 4.800 . 5.000 3.945 3.324 4.883 . 0 0 "[ . 1 . 2 . 3 . ]" 1
65 1 21 ALA MB 1 22 ASP H 3.300 . 3.500 2.697 1.860 3.137 . 0 0 "[ . 1 . 2 . 3 . ]" 1
66 1 25 SER HB3 1 26 ALA H 3.300 . 3.500 3.488 3.336 3.545 0.045 26 0 "[ . 1 . 2 . 3 . ]" 1
67 1 25 SER HB2 1 26 ALA H 3.300 . 3.500 2.345 1.958 2.601 . 0 0 "[ . 1 . 2 . 3 . ]" 1
68 1 27 ALA MB 1 28 CYS H 3.300 . 3.500 3.071 2.648 3.145 . 0 0 "[ . 1 . 2 . 3 . ]" 1
69 1 28 CYS HB3 1 29 THR H 3.300 . 3.500 2.852 2.663 3.038 . 0 0 "[ . 1 . 2 . 3 . ]" 1
70 1 28 CYS HB2 1 29 THR H 3.300 . 3.500 3.741 3.677 3.779 0.279 11 0 "[ . 1 . 2 . 3 . ]" 1
71 1 29 THR HA 1 30 LEU MD1 4.800 . 5.000 3.914 3.363 4.334 . 0 0 "[ . 1 . 2 . 3 . ]" 1
72 1 29 THR HA 1 30 LEU MD2 4.800 . 5.000 2.937 2.108 4.083 . 0 0 "[ . 1 . 2 . 3 . ]" 1
73 1 29 THR HA 1 30 LEU HG 4.800 . 5.000 4.179 2.850 5.137 0.137 18 0 "[ . 1 . 2 . 3 . ]" 1
74 1 29 THR MG 1 30 LEU H 3.300 . 3.500 2.773 2.696 2.825 . 0 0 "[ . 1 . 2 . 3 . ]" 1
75 1 31 LYS QB 1 32 ALA H 3.300 . 3.500 2.463 1.854 3.248 . 0 0 "[ . 1 . 2 . 3 . ]" 1
76 1 32 ALA MB 1 33 CYS H 3.300 . 3.500 2.845 2.564 2.957 . 0 0 "[ . 1 . 2 . 3 . ]" 1
77 1 33 CYS HA 1 34 PRO HD3 2.500 . 2.700 2.518 2.349 2.786 0.086 19 0 "[ . 1 . 2 . 3 . ]" 1
78 1 33 CYS HA 1 34 PRO HD2 2.500 . 2.700 1.951 1.862 2.116 . 0 0 "[ . 1 . 2 . 3 . ]" 1
79 1 3 SER HA 1 23 GLY QA 4.800 . 5.000 3.592 3.057 4.672 . 0 0 "[ . 1 . 2 . 3 . ]" 1
80 1 3 SER HA 1 25 SER HA 4.800 . 5.000 5.284 5.215 5.497 0.497 19 0 "[ . 1 . 2 . 3 . ]" 1
81 1 9 THR HA 1 18 ARG HA 2.500 . 2.700 1.832 1.786 1.979 0.014 8 0 "[ . 1 . 2 . 3 . ]" 1
82 1 11 LYS HA 1 16 THR HA 3.300 . 3.500 2.153 1.859 2.856 . 0 0 "[ . 1 . 2 . 3 . ]" 1
83 1 17 CYS HA 1 28 CYS HA 2.500 . 2.700 1.639 1.553 1.687 0.247 26 0 "[ . 1 . 2 . 3 . ]" 1
84 1 19 CYS HA 1 26 ALA HA 2.500 . 2.700 2.705 2.409 2.861 0.161 8 0 "[ . 1 . 2 . 3 . ]" 1
85 1 6 PRO HA 1 8 LYS H 4.800 . 5.000 3.510 3.284 3.769 . 0 0 "[ . 1 . 2 . 3 . ]" 1
86 1 18 ARG H 1 28 CYS HA 3.300 . 3.500 3.275 2.562 3.471 . 0 0 "[ . 1 . 2 . 3 . ]" 1
87 1 9 THR HA 1 19 CYS H 4.800 . 5.000 2.240 1.977 2.532 . 0 0 "[ . 1 . 2 . 3 . ]" 1
88 1 20 GLY H 1 26 ALA HA 3.300 . 3.500 2.311 1.812 2.899 . 0 0 "[ . 1 . 2 . 3 . ]" 1
89 1 17 CYS HA 1 29 THR H 3.300 . 3.500 3.359 3.212 3.456 . 0 0 "[ . 1 . 2 . 3 . ]" 1
90 1 8 LYS H 1 19 CYS H 4.800 . 5.000 4.879 4.776 5.011 0.011 17 0 "[ . 1 . 2 . 3 . ]" 1
91 1 18 ARG H 1 27 ALA H 3.300 . 3.500 3.357 3.178 3.521 0.021 7 0 "[ . 1 . 2 . 3 . ]" 1
92 1 20 GLY H 1 25 SER H 3.300 . 3.500 3.696 3.472 3.835 0.335 8 0 "[ . 1 . 2 . 3 . ]" 1
93 1 7 GLY H 1 19 CYS HB3 3.300 . 3.500 3.353 3.137 3.592 0.092 29 0 "[ . 1 . 2 . 3 . ]" 1
94 1 7 GLY H 1 19 CYS HB2 4.800 . 5.000 5.013 4.829 5.151 0.151 29 0 "[ . 1 . 2 . 3 . ]" 1
95 1 6 PRO HA 1 19 CYS HB3 3.300 . 3.500 3.501 3.187 3.592 0.092 19 0 "[ . 1 . 2 . 3 . ]" 1
96 1 6 PRO HA 1 19 CYS HB2 4.800 . 5.000 4.810 4.461 5.061 0.061 21 0 "[ . 1 . 2 . 3 . ]" 1
97 1 8 LYS H 1 19 CYS HB3 3.300 . 3.500 2.822 2.378 3.462 . 0 0 "[ . 1 . 2 . 3 . ]" 1
98 1 8 LYS H 1 19 CYS HB2 4.800 . 5.000 4.476 3.970 4.907 . 0 0 "[ . 1 . 2 . 3 . ]" 1
99 1 9 THR HA 1 10 PHE QD 4.800 . 5.000 3.075 2.303 4.013 . 0 0 "[ . 1 . 2 . 3 . ]" 1
100 1 9 THR HA 1 18 ARG HB2 4.800 . 5.000 4.041 3.721 4.388 . 0 0 "[ . 1 . 2 . 3 . ]" 1
101 1 10 PHE H 1 17 CYS HB2 3.300 . 3.500 3.747 3.632 3.853 0.353 6 0 "[ . 1 . 2 . 3 . ]" 1
102 1 11 LYS HA 1 16 THR MG 3.300 . 3.500 2.662 2.501 2.843 . 0 0 "[ . 1 . 2 . 3 . ]" 1
103 1 10 PHE QD 1 11 LYS H 3.300 . 3.500 3.382 2.768 3.616 0.116 36 0 "[ . 1 . 2 . 3 . ]" 1
104 1 13 LYS HB3 1 15 ASN H 4.800 . 5.000 3.362 3.137 3.744 . 0 0 "[ . 1 . 2 . 3 . ]" 1
105 1 13 LYS HB2 1 15 ASN H 4.800 . 5.000 2.484 2.357 2.693 . 0 0 "[ . 1 . 2 . 3 . ]" 1
106 1 16 THR H 1 29 THR MG 3.300 . 3.500 2.180 2.027 2.505 . 0 0 "[ . 1 . 2 . 3 . ]" 1
107 1 17 CYS HA 1 26 ALA MB 4.800 . 5.000 4.083 3.983 4.175 . 0 0 "[ . 1 . 2 . 3 . ]" 1
108 1 17 CYS HB3 1 26 ALA MB 3.300 . 3.500 2.317 2.052 2.446 . 0 0 "[ . 1 . 2 . 3 . ]" 1
109 1 9 THR MG 1 18 ARG HA 3.300 . 3.500 1.888 1.787 2.299 0.013 35 0 "[ . 1 . 2 . 3 . ]" 1
110 1 10 PHE QE 1 19 CYS HA 3.300 . 3.500 3.011 2.257 3.485 . 0 0 "[ . 1 . 2 . 3 . ]" 1
111 1 10 PHE QD 1 19 CYS H 3.300 . 3.500 2.807 1.864 3.635 0.135 7 0 "[ . 1 . 2 . 3 . ]" 1
112 1 10 PHE QE 1 19 CYS H 4.800 . 5.000 2.607 2.054 3.182 . 0 0 "[ . 1 . 2 . 3 . ]" 1
113 1 20 GLY H 1 26 ALA MB 3.300 . 3.500 2.911 2.842 2.986 . 0 0 "[ . 1 . 2 . 3 . ]" 1
114 1 6 PRO HB3 1 23 GLY H 4.800 . 5.000 2.689 1.798 3.533 0.002 27 0 "[ . 1 . 2 . 3 . ]" 1
115 1 6 PRO HG3 1 23 GLY H 3.300 . 3.500 3.529 3.412 3.614 0.114 27 0 "[ . 1 . 2 . 3 . ]" 1
116 1 6 PRO HD3 1 23 GLY HA3 3.300 . 3.500 2.902 2.554 3.521 0.021 30 0 "[ . 1 . 2 . 3 . ]" 1
117 1 6 PRO HD3 1 23 GLY HA2 3.300 . 3.500 2.692 1.774 3.367 0.026 19 0 "[ . 1 . 2 . 3 . ]" 1
118 1 2 ILE HB 1 24 LYS HA 3.300 . 3.500 3.598 3.546 3.718 0.218 19 0 "[ . 1 . 2 . 3 . ]" 1
119 1 2 ILE MG 1 24 LYS HA 3.300 . 3.500 2.601 2.529 2.661 . 0 0 "[ . 1 . 2 . 3 . ]" 1
120 1 2 ILE HG13 1 25 SER HA 4.800 . 5.000 4.072 3.577 4.628 . 0 0 "[ . 1 . 2 . 3 . ]" 1
121 1 2 ILE MG 1 25 SER HA 4.800 . 5.000 1.860 1.679 3.007 0.121 21 0 "[ . 1 . 2 . 3 . ]" 1
122 1 2 ILE MD 1 25 SER HA 3.300 . 3.500 2.162 1.861 2.630 . 0 0 "[ . 1 . 2 . 3 . ]" 1
123 1 2 ILE MG 1 25 SER H 4.800 . 5.000 2.677 2.365 3.071 . 0 0 "[ . 1 . 2 . 3 . ]" 1
124 1 2 ILE MD 1 26 ALA H 4.800 . 5.000 3.042 2.361 3.968 . 0 0 "[ . 1 . 2 . 3 . ]" 1
125 1 15 ASN HB3 1 29 THR H 3.300 . 3.500 3.702 3.612 3.738 0.238 26 0 "[ . 1 . 2 . 3 . ]" 1
126 1 15 ASN HB3 1 30 LEU HA 4.800 . 5.000 2.726 2.520 2.977 . 0 0 "[ . 1 . 2 . 3 . ]" 1
127 1 15 ASN HD21 1 31 LYS H 4.800 . 5.000 3.095 2.926 4.161 . 0 0 "[ . 1 . 2 . 3 . ]" 1
128 1 15 ASN HD22 1 31 LYS H 4.800 . 5.000 2.054 1.800 4.049 0.000 9 0 "[ . 1 . 2 . 3 . ]" 1
129 1 10 PHE QD 1 12 ASP HB2 3.300 . 3.500 3.114 2.160 3.690 0.190 5 0 "[ . 1 . 2 . 3 . ]" 1
130 1 10 PHE QD 1 17 CYS HB3 4.800 . 5.000 3.672 3.477 4.339 . 0 0 "[ . 1 . 2 . 3 . ]" 1
131 1 10 PHE QD 1 17 CYS HB2 4.800 . 5.000 2.677 2.129 3.575 . 0 0 "[ . 1 . 2 . 3 . ]" 1
132 1 10 PHE QD 1 26 ALA MB 4.800 . 5.000 3.834 3.675 4.073 . 0 0 "[ . 1 . 2 . 3 . ]" 1
133 1 10 PHE QE 1 12 ASP HB2 3.300 . 3.500 2.996 2.064 3.732 0.232 13 0 "[ . 1 . 2 . 3 . ]" 1
134 1 10 PHE QE 1 17 CYS HB3 3.300 . 3.500 2.117 1.793 2.864 0.007 6 0 "[ . 1 . 2 . 3 . ]" 1
135 1 10 PHE QE 1 17 CYS HB2 3.300 . 3.500 2.358 1.715 3.031 0.085 7 0 "[ . 1 . 2 . 3 . ]" 1
136 1 10 PHE QE 1 19 CYS HB3 4.800 . 5.000 4.124 3.298 4.497 . 0 0 "[ . 1 . 2 . 3 . ]" 1
137 1 10 PHE QE 1 19 CYS HB2 2.500 . 2.700 2.760 1.654 3.185 0.485 21 0 "[ . 1 . 2 . 3 . ]" 1
138 1 10 PHE QE 1 26 ALA MB 3.300 . 3.500 1.946 1.708 2.597 0.092 2 0 "[ . 1 . 2 . 3 . ]" 1
139 1 2 ILE MG 1 10 PHE HZ 4.800 . 5.000 3.490 2.371 4.151 . 0 0 "[ . 1 . 2 . 3 . ]" 1
140 1 2 ILE MD 1 10 PHE HZ 4.800 . 5.000 4.014 3.865 4.184 . 0 0 "[ . 1 . 2 . 3 . ]" 1
141 1 10 PHE HZ 1 17 CYS HB3 3.300 . 3.500 3.300 2.566 3.571 0.071 23 0 "[ . 1 . 2 . 3 . ]" 1
142 1 10 PHE HZ 1 17 CYS HB2 3.300 . 3.500 3.650 3.137 3.862 0.362 1 0 "[ . 1 . 2 . 3 . ]" 1
143 1 10 PHE HZ 1 26 ALA MB 2.500 . 2.700 1.816 1.652 2.004 0.148 19 0 "[ . 1 . 2 . 3 . ]" 1
144 1 16 THR HB 1 29 THR MG 3.300 . 3.500 2.797 2.582 2.836 . 0 0 "[ . 1 . 2 . 3 . ]" 1
145 1 28 CYS HB3 1 30 LEU MD2 4.800 . 5.000 3.934 3.749 4.114 . 0 0 "[ . 1 . 2 . 3 . ]" 1
146 1 14 CYS H 1 33 CYS HB3 4.800 . 5.000 5.012 4.815 5.148 0.148 19 0 "[ . 1 . 2 . 3 . ]" 1
147 1 14 CYS QB 1 33 CYS HB3 3.300 . 3.500 1.823 1.705 2.225 0.095 19 0 "[ . 1 . 2 . 3 . ]" 1
148 1 14 CYS QB 1 33 CYS HB2 3.300 . 3.500 3.348 3.236 3.623 0.123 18 0 "[ . 1 . 2 . 3 . ]" 1
149 1 17 CYS HA 1 28 CYS HB2 3.300 . 3.500 3.055 2.817 3.379 . 0 0 "[ . 1 . 2 . 3 . ]" 1
150 1 17 CYS HA 1 28 CYS HB3 4.800 . 5.000 3.898 3.780 4.033 . 0 0 "[ . 1 . 2 . 3 . ]" 1
151 1 17 CYS HB3 1 28 CYS HA 3.300 . 3.500 3.630 3.559 3.681 0.181 33 0 "[ . 1 . 2 . 3 . ]" 1
152 1 14 CYS QB 1 33 CYS HA 3.300 . 3.500 2.501 2.007 2.863 . 0 0 "[ . 1 . 2 . 3 . ]" 1
153 1 14 CYS QB 1 33 CYS H 4.800 . 5.000 4.753 4.337 4.919 . 0 0 "[ . 1 . 2 . 3 . ]" 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 18
_Distance_constraint_stats_list.Viol_count 163
_Distance_constraint_stats_list.Viol_total 777.109
_Distance_constraint_stats_list.Viol_max 0.209
_Distance_constraint_stats_list.Viol_rms 0.0629
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0333
_Distance_constraint_stats_list.Viol_average_violations_only 0.1324
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 GLU 0.564 0.114 19 0 "[ . 1 . 2 . 3 . ]"
1 8 LYS 5.281 0.183 36 0 "[ . 1 . 2 . 3 . ]"
1 10 PHE 0.013 0.013 9 0 "[ . 1 . 2 . 3 . ]"
1 16 THR 12.504 0.209 36 0 "[ . 1 . 2 . 3 . ]"
1 17 CYS 0.013 0.013 9 0 "[ . 1 . 2 . 3 . ]"
1 18 ARG 3.789 0.159 9 0 "[ . 1 . 2 . 3 . ]"
1 19 CYS 4.718 0.183 36 0 "[ . 1 . 2 . 3 . ]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
1 27 ALA 3.789 0.159 9 0 "[ . 1 . 2 . 3 . ]"
1 29 THR 12.504 0.209 36 0 "[ . 1 . 2 . 3 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 GLU O 1 8 LYS N 3.000 . 3.300 3.144 2.984 3.345 0.045 19 0 "[ . 1 . 2 . 3 . ]" 2
2 1 5 GLU O 1 8 LYS H 2.000 . 2.300 2.225 2.084 2.414 0.114 19 0 "[ . 1 . 2 . 3 . ]" 2
3 1 8 LYS O 1 19 CYS N 3.000 . 3.300 2.771 2.634 2.851 . 0 0 "[ . 1 . 2 . 3 . ]" 2
4 1 8 LYS O 1 19 CYS H 2.000 . 2.300 2.431 2.360 2.483 0.183 36 0 "[ . 1 . 2 . 3 . ]" 2
5 1 10 PHE O 1 17 CYS N 3.000 . 3.300 2.856 2.769 3.175 . 0 0 "[ . 1 . 2 . 3 . ]" 2
6 1 10 PHE O 1 17 CYS H 2.000 . 2.300 2.088 1.998 2.313 0.013 9 0 "[ . 1 . 2 . 3 . ]" 2
7 1 10 PHE N 1 17 CYS O 3.000 . 3.300 3.048 2.798 3.261 . 0 0 "[ . 1 . 2 . 3 . ]" 2
8 1 10 PHE H 1 17 CYS O 2.000 . 2.300 2.096 1.830 2.279 . 0 0 "[ . 1 . 2 . 3 . ]" 2
9 1 16 THR O 1 29 THR N 3.000 . 3.300 2.746 2.699 2.808 . 0 0 "[ . 1 . 2 . 3 . ]" 2
10 1 16 THR O 1 29 THR H 2.000 . 2.300 2.055 2.028 2.079 . 0 0 "[ . 1 . 2 . 3 . ]" 2
11 1 16 THR N 1 29 THR O 3.000 . 3.300 3.459 3.444 3.478 0.178 36 0 "[ . 1 . 2 . 3 . ]" 2
12 1 16 THR H 1 29 THR O 2.000 . 2.300 2.489 2.472 2.509 0.209 36 0 "[ . 1 . 2 . 3 . ]" 2
13 1 18 ARG O 1 27 ALA N 3.000 . 3.300 3.098 2.943 3.325 0.025 9 0 "[ . 1 . 2 . 3 . ]" 2
14 1 18 ARG O 1 27 ALA H 2.000 . 2.300 2.404 2.379 2.459 0.159 9 0 "[ . 1 . 2 . 3 . ]" 2
15 1 18 ARG N 1 27 ALA O 3.000 . 3.300 2.622 2.433 2.828 . 0 0 "[ . 1 . 2 . 3 . ]" 2
16 1 18 ARG H 1 27 ALA O 2.000 . 2.300 2.018 1.913 2.045 . 0 0 "[ . 1 . 2 . 3 . ]" 2
17 1 20 GLY N 1 25 SER O 3.000 . 3.300 2.974 2.748 3.212 . 0 0 "[ . 1 . 2 . 3 . ]" 2
18 1 20 GLY H 1 25 SER O 2.000 . 2.300 2.025 1.833 2.242 . 0 0 "[ . 1 . 2 . 3 . ]" 2
stop_
save_
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