NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379091 |
1hrl   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hrl
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 115
_Distance_constraint_stats_list.Viol_count 135
_Distance_constraint_stats_list.Viol_total 194.579
_Distance_constraint_stats_list.Viol_max 0.753
_Distance_constraint_stats_list.Viol_rms 0.0715
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0169
_Distance_constraint_stats_list.Viol_average_violations_only 0.1441
_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 ASN 0.000 0.000 . 0 "[ . 1]"
1 3 PHE 5.725 0.753 10 4 "[ * .* *+]"
1 4 ALA 0.132 0.132 8 0 "[ . 1]"
1 5 GLY 0.132 0.132 8 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 2.932 0.218 3 0 "[ . 1]"
1 8 ALA 1.840 0.218 3 0 "[ . 1]"
1 9 THR 0.397 0.085 7 0 "[ . 1]"
1 10 GLY 0.127 0.085 7 0 "[ . 1]"
1 11 TYR 3.805 0.420 4 0 "[ . 1]"
1 12 LEU 0.238 0.083 10 0 "[ . 1]"
1 13 ARG 0.794 0.137 10 0 "[ . 1]"
1 14 THR 0.177 0.058 4 0 "[ . 1]"
1 15 ALA 2.432 0.266 3 0 "[ . 1]"
1 16 ASP 3.038 0.266 3 0 "[ . 1]"
1 17 GLY 0.578 0.106 3 0 "[ . 1]"
1 18 ARG 1.091 0.110 8 0 "[ . 1]"
1 19 CYS 0.330 0.101 9 0 "[ . 1]"
1 20 LYS 1.340 0.202 4 0 "[ . 1]"
1 21 PRO 2.658 0.252 10 0 "[ . 1]"
1 22 THR 0.234 0.054 7 0 "[ . 1]"
1 23 PHE 0.031 0.016 2 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 PHE H 1 3 PHE HB2 3.000 . 4.000 2.820 2.111 3.553 . 0 0 "[ . 1]" 1
2 1 3 PHE H 1 3 PHE HB3 3.000 . 4.000 3.434 2.584 4.049 0.049 8 0 "[ . 1]" 1
3 1 3 PHE HB2 1 3 PHE HD1 3.000 . 3.000 3.088 2.480 3.753 0.753 10 4 "[ * .* -+]" 1
4 1 3 PHE HB3 1 3 PHE HD2 3.000 . 3.000 2.824 2.323 3.619 0.619 9 3 "[ * . +-]" 1
5 1 4 ALA CB 1 4 ALA H 3.000 . 4.500 3.097 2.593 3.218 . 0 0 "[ . 1]" 1
6 1 4 ALA H 1 4 ALA HA 3.000 . 3.500 2.410 2.346 2.914 . 0 0 "[ . 1]" 1
7 1 7 CYS H 1 7 CYS HB3 2.500 . 3.000 2.321 2.263 2.401 . 0 0 "[ . 1]" 1
8 1 7 CYS H 1 7 CYS HB2 3.500 . 4.000 2.863 2.751 2.994 . 0 0 "[ . 1]" 1
9 1 8 ALA CB 1 8 ALA H 2.500 . 4.000 2.565 2.560 2.569 . 0 0 "[ . 1]" 1
10 1 8 ALA H 1 8 ALA HA 3.000 . 3.500 2.828 2.813 2.851 . 0 0 "[ . 1]" 1
11 1 9 THR H 1 9 THR HB 2.500 . 2.500 2.459 2.337 2.553 0.053 5 0 "[ . 1]" 1
12 1 10 GLY H 1 10 GLY HA2 2.500 . 3.000 2.572 2.461 2.719 . 0 0 "[ . 1]" 1
13 1 11 TYR H 1 11 TYR QB 3.000 . 3.000 2.320 2.257 2.414 . 0 0 "[ . 1]" 1
14 1 11 TYR CG 1 11 TYR H 3.000 . 5.000 3.689 3.540 3.782 . 0 0 "[ . 1]" 1
15 1 11 TYR QB 1 11 TYR HD2 2.500 . 3.000 2.306 2.283 2.345 . 0 0 "[ . 1]" 1
16 1 11 TYR QB 1 11 TYR HD1 2.500 . 2.500 2.734 2.503 2.908 0.408 5 0 "[ . 1]" 1
17 1 12 LEU CB 1 12 LEU H 3.000 . 4.000 2.829 2.639 3.017 . 0 0 "[ . 1]" 1
18 1 13 ARG CD 1 13 ARG HA 3.500 . 4.500 3.944 2.592 4.578 0.078 9 0 "[ . 1]" 1
19 1 13 ARG CB 1 13 ARG H 2.500 . 3.500 2.609 2.576 2.692 . 0 0 "[ . 1]" 1
20 1 13 ARG CB 1 13 ARG HE 2.500 . 3.500 3.020 2.372 3.487 . 0 0 "[ . 1]" 1
21 1 14 THR CG2 1 14 THR HA 3.000 . 4.000 2.793 2.520 3.356 . 0 0 "[ . 1]" 1
22 1 14 THR CG2 1 14 THR H 3.000 . 4.500 3.110 2.254 3.616 . 0 0 "[ . 1]" 1
23 1 15 ALA CB 1 15 ALA H 2.500 . 4.000 2.563 2.559 2.571 . 0 0 "[ . 1]" 1
24 1 15 ALA H 1 15 ALA HA 3.000 . 3.000 2.853 2.842 2.868 . 0 0 "[ . 1]" 1
25 1 16 ASP H 1 16 ASP HB3 3.000 . 3.000 2.800 2.631 3.027 0.027 1 0 "[ . 1]" 1
26 1 16 ASP H 1 16 ASP HB2 3.500 . 4.000 3.669 3.602 3.700 . 0 0 "[ . 1]" 1
27 1 16 ASP HA 1 16 ASP HB2 3.000 . 3.000 2.468 2.395 2.589 . 0 0 "[ . 1]" 1
28 1 17 GLY H 1 17 GLY HA2 2.500 . 2.500 2.329 2.316 2.380 . 0 0 "[ . 1]" 1
29 1 18 ARG CB 1 18 ARG H 2.500 . 3.500 3.049 2.963 3.092 . 0 0 "[ . 1]" 1
30 1 18 ARG CG 1 18 ARG H 3.500 . 4.500 4.017 3.384 4.418 . 0 0 "[ . 1]" 1
31 1 18 ARG CG 1 18 ARG HA 3.500 . 4.500 2.593 2.440 2.827 . 0 0 "[ . 1]" 1
32 1 18 ARG CB 1 18 ARG HE 4.000 . 5.000 3.864 3.251 4.168 . 0 0 "[ . 1]" 1
33 1 19 CYS CB 1 19 CYS H 2.500 . 3.500 2.990 2.902 3.073 . 0 0 "[ . 1]" 1
34 1 19 CYS H 1 19 CYS HA 3.000 . 4.000 2.947 2.915 2.972 . 0 0 "[ . 1]" 1
35 1 20 LYS H 1 20 LYS HB2 3.000 . 3.500 3.124 2.238 3.702 0.202 4 0 "[ . 1]" 1
36 1 20 LYS H 1 20 LYS HB3 3.500 . 3.500 2.794 2.269 3.435 . 0 0 "[ . 1]" 1
37 1 21 PRO HA 1 21 PRO HB2 2.500 . 2.500 2.749 2.745 2.752 0.252 10 0 "[ . 1]" 1
38 1 21 PRO HA 1 21 PRO HB3 2.500 . 4.000 2.304 2.297 2.309 . 0 0 "[ . 1]" 1
39 1 21 PRO HA 1 21 PRO HG3 4.000 . 4.000 3.988 3.980 4.000 . 0 0 "[ . 1]" 1
40 1 21 PRO HB3 1 21 PRO HG2 3.000 . 3.000 2.981 2.972 2.988 . 0 0 "[ . 1]" 1
41 1 21 PRO HB2 1 21 PRO HD2 4.000 . 4.000 3.925 3.879 3.963 . 0 0 "[ . 1]" 1
42 1 21 PRO HD3 1 21 PRO HG2 3.000 . 3.500 2.948 2.931 2.962 . 0 0 "[ . 1]" 1
43 1 21 PRO HD3 1 21 PRO HG3 2.500 . 3.000 2.293 2.290 2.296 . 0 0 "[ . 1]" 1
44 1 21 PRO HD2 1 21 PRO HG2 3.000 . 3.000 2.296 2.285 2.303 . 0 0 "[ . 1]" 1
45 1 21 PRO HD2 1 21 PRO HG3 3.000 . 3.000 2.833 2.812 2.850 . 0 0 "[ . 1]" 1
46 1 22 THR H 1 22 THR HB 3.000 . 3.000 2.664 2.467 3.009 0.009 4 0 "[ . 1]" 1
47 1 22 THR CG2 1 22 THR H 3.000 . 4.500 3.642 2.410 4.116 . 0 0 "[ . 1]" 1
48 1 2 ASN HA 1 3 PHE H 3.000 . 3.000 2.346 2.196 2.783 . 0 0 "[ . 1]" 1
49 1 3 PHE HA 1 4 ALA H 3.500 . 4.000 2.685 2.176 2.912 . 0 0 "[ . 1]" 1
50 1 4 ALA HA 1 5 GLY H 3.000 . 3.000 2.763 2.498 3.132 0.132 8 0 "[ . 1]" 1
51 1 4 ALA H 1 5 GLY H 3.000 . 3.500 2.920 2.684 3.305 . 0 0 "[ . 1]" 1
52 1 4 ALA CB 1 5 GLY H 3.500 . 5.000 3.979 3.804 4.027 . 0 0 "[ . 1]" 1
53 1 5 GLY CA 1 6 GLY H 2.500 . 3.500 2.553 2.549 2.556 . 0 0 "[ . 1]" 1
54 1 5 GLY H 1 6 GLY H 3.000 . 3.000 2.651 2.086 2.865 . 0 0 "[ . 1]" 1
55 1 6 GLY CA 1 7 CYS H 2.500 . 3.500 2.548 2.536 2.562 . 0 0 "[ . 1]" 1
56 1 7 CYS HB3 1 8 ALA H 3.500 . 4.000 3.043 2.936 3.133 . 0 0 "[ . 1]" 1
57 1 7 CYS HB2 1 8 ALA H 3.000 . 4.000 4.172 4.124 4.218 0.218 3 0 "[ . 1]" 1
58 1 8 ALA HA 1 9 THR H 2.500 . 3.000 2.924 2.760 3.075 0.075 10 0 "[ . 1]" 1
59 1 8 ALA CB 1 9 THR H 2.500 . 4.000 2.421 2.303 2.601 . 0 0 "[ . 1]" 1
60 1 9 THR HA 1 10 GLY H 2.500 . 2.500 2.198 2.173 2.223 . 0 0 "[ . 1]" 1
61 1 9 THR CG2 1 10 GLY H 3.000 . 4.500 4.071 3.277 4.585 0.085 7 0 "[ . 1]" 1
62 1 10 GLY HA2 1 11 TYR H 4.000 . 4.000 3.549 3.532 3.564 . 0 0 "[ . 1]" 1
63 1 10 GLY H 1 11 TYR H 2.500 . 3.000 2.636 2.245 2.961 . 0 0 "[ . 1]" 1
64 1 11 TYR HA 1 12 LEU H 2.500 . 3.000 2.521 2.290 2.772 . 0 0 "[ . 1]" 1
65 1 11 TYR QB 1 12 LEU H 3.000 . 3.500 2.367 1.917 2.817 0.083 10 0 "[ . 1]" 1
66 1 12 LEU HA 1 13 ARG H 3.000 . 3.500 2.331 2.151 2.884 . 0 0 "[ . 1]" 1
67 1 12 LEU CB 1 13 ARG H 3.000 . 4.000 3.447 2.473 3.841 . 0 0 "[ . 1]" 1
68 1 13 ARG HA 1 14 THR H 3.500 . 3.500 2.204 2.158 2.285 . 0 0 "[ . 1]" 1
69 1 13 ARG CB 1 14 THR H 3.500 . 4.500 3.546 3.192 3.757 . 0 0 "[ . 1]" 1
70 1 14 THR HA 1 15 ALA H 3.000 . 3.500 2.245 2.193 2.332 . 0 0 "[ . 1]" 1
71 1 14 THR HB 1 15 ALA H 3.000 . 3.500 3.189 2.927 3.486 . 0 0 "[ . 1]" 1
72 1 15 ALA HA 1 16 ASP H 3.000 . 3.000 3.243 3.221 3.266 0.266 3 0 "[ . 1]" 1
73 1 15 ALA H 1 16 ASP H 3.000 . 3.500 2.823 2.738 2.936 . 0 0 "[ . 1]" 1
74 1 15 ALA CB 1 16 ASP H 3.000 . 4.500 3.684 3.629 3.755 . 0 0 "[ . 1]" 1
75 1 16 ASP H 1 17 GLY H 2.500 . 2.500 2.558 2.515 2.606 0.106 3 0 "[ . 1]" 1
76 1 17 GLY HA2 1 18 ARG H 4.000 . 4.000 2.834 2.680 3.048 . 0 0 "[ . 1]" 1
77 1 17 GLY H 1 18 ARG H 2.500 . 3.000 2.537 2.192 2.754 . 0 0 "[ . 1]" 1
78 1 18 ARG HA 1 19 CYS H 3.000 . 3.000 2.999 2.868 3.101 0.101 9 0 "[ . 1]" 1
79 1 18 ARG CB 1 19 CYS H 2.500 . 3.500 2.358 2.291 2.459 . 0 0 "[ . 1]" 1
80 1 19 CYS HA 1 20 LYS H 3.000 . 4.000 2.265 2.183 2.357 . 0 0 "[ . 1]" 1
81 1 19 CYS CB 1 20 LYS H 4.000 . 5.000 3.352 3.103 3.547 . 0 0 "[ . 1]" 1
82 1 20 LYS HA 1 21 PRO CD 3.000 . 4.000 2.514 2.269 2.752 . 0 0 "[ . 1]" 1
83 1 21 PRO HA 1 22 THR H 2.500 . 2.500 2.249 2.195 2.309 . 0 0 "[ . 1]" 1
84 1 21 PRO HB3 1 22 THR H 4.000 . 4.000 3.955 3.816 4.054 0.054 7 0 "[ . 1]" 1
85 1 21 PRO HB2 1 22 THR H 4.000 . 4.000 3.437 3.197 3.624 . 0 0 "[ . 1]" 1
86 1 22 THR H 1 23 PHE H 3.000 . 3.500 3.315 3.010 3.516 0.016 2 0 "[ . 1]" 1
87 1 22 THR HA 1 23 PHE H 2.500 . 3.000 2.760 2.636 2.986 . 0 0 "[ . 1]" 1
88 1 4 ALA HA 1 6 GLY H 5.000 . 5.000 4.317 3.575 4.862 . 0 0 "[ . 1]" 1
89 1 7 CYS HB3 1 11 TYR QB 4.000 . 5.000 4.344 4.223 4.450 . 0 0 "[ . 1]" 1
90 1 7 CYS HB2 1 11 TYR QB 3.000 . 4.000 3.664 3.537 3.779 . 0 0 "[ . 1]" 1
91 1 7 CYS HB2 1 11 TYR CG 4.000 . 5.000 5.018 4.744 5.129 0.129 5 0 "[ . 1]" 1
92 1 8 ALA H 1 11 TYR QB 4.000 . 5.000 4.209 3.906 4.403 . 0 0 "[ . 1]" 1
93 1 9 THR HA 1 11 TYR H 4.000 . 4.000 3.894 3.693 4.016 0.016 5 0 "[ . 1]" 1
94 1 11 TYR CG 1 14 THR CG2 4.000 . 7.500 7.351 7.030 7.518 0.018 3 0 "[ . 1]" 1
95 1 11 TYR CZ 1 14 THR CG2 5.000 . 8.500 8.494 8.362 8.558 0.058 4 0 "[ . 1]" 1
96 1 15 ALA HA 1 17 GLY H 5.000 . 5.000 3.095 3.017 3.171 . 0 0 "[ . 1]" 1
97 1 20 LYS NZ 1 23 PHE HZ 2.500 . 3.500 3.321 2.922 3.492 . 0 0 "[ . 1]" 1
98 1 21 PRO HB2 1 23 PHE H 4.000 . 5.000 2.835 2.453 3.102 . 0 0 "[ . 1]" 1
99 1 2 ASN CB 1 11 TYR QB 4.000 . 5.000 4.522 4.231 4.646 . 0 0 "[ . 1]" 1
100 1 3 PHE HB3 1 11 TYR CZ 5.000 . 7.000 5.932 3.508 7.420 0.420 4 0 "[ . 1]" 1
101 1 7 CYS HB2 1 18 ARG HA 4.000 . 5.000 5.076 5.033 5.110 0.110 8 0 "[ . 1]" 1
102 1 7 CYS HB2 1 19 CYS CB 5.000 . 6.000 2.854 2.450 3.506 . 0 0 "[ . 1]" 1
103 1 11 TYR QB 1 19 CYS CB 4.000 . 4.000 2.620 2.293 2.877 . 0 0 "[ . 1]" 1
104 1 11 TYR CG 1 19 CYS CB 3.000 . 6.000 4.106 3.913 4.307 . 0 0 "[ . 1]" 1
105 1 11 TYR HA 1 21 PRO HA 4.000 . 4.000 2.689 2.000 3.073 . 7 0 "[ . 1]" 1
106 1 11 TYR CG 1 21 PRO HA 5.000 . 7.000 3.190 2.781 3.471 . 0 0 "[ . 1]" 1
107 1 11 TYR CZ 1 21 PRO HB3 5.000 . 7.000 3.117 2.429 3.794 . 0 0 "[ . 1]" 1
108 1 11 TYR CZ 1 21 PRO HB2 5.000 . 7.000 4.763 4.116 5.339 . 0 0 "[ . 1]" 1
109 1 11 TYR CZ 1 21 PRO HG3 5.000 . 7.000 4.474 3.510 5.397 . 0 0 "[ . 1]" 1
110 1 11 TYR CZ 1 21 PRO HD3 5.000 . 7.000 4.277 3.506 5.058 . 0 0 "[ . 1]" 1
111 1 12 LEU H 1 20 LYS H 4.000 . 4.000 2.548 2.000 3.272 . 0 0 "[ . 1]" 1
112 1 12 LEU CB 1 22 THR CG2 3.000 . 6.500 6.157 5.349 6.520 0.020 9 0 "[ . 1]" 1
113 1 13 ARG HA 1 20 LYS H 4.000 3.000 4.000 4.046 3.776 4.137 0.137 10 0 "[ . 1]" 1
114 1 14 THR CG2 1 20 LYS HB3 4.000 . 5.500 3.353 2.314 4.509 . 0 0 "[ . 1]" 1
115 1 14 THR CG2 1 20 LYS CD 4.000 . 6.500 4.787 4.125 5.664 . 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 22
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 227.901
_Distance_constraint_stats_list.Viol_max 1.732
_Distance_constraint_stats_list.Viol_rms 0.3112
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1036
_Distance_constraint_stats_list.Viol_average_violations_only 0.3303
_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 PHE 0.146 0.058 8 0 "[ . 1]"
1 6 GLY 0.146 0.058 8 0 "[ . 1]"
1 7 CYS 0.000 0.000 . 0 "[ . 1]"
1 8 ALA 0.000 0.000 . 0 "[ . 1]"
1 10 GLY 0.191 0.069 2 0 "[ . 1]"
1 11 TYR 0.000 0.000 . 0 "[ . 1]"
1 12 LEU 0.081 0.071 7 0 "[ . 1]"
1 14 THR 2.192 0.137 8 0 "[ . 1]"
1 16 ASP 20.141 1.732 3 10 [*-+*******]
1 17 GLY 0.465 0.084 8 0 "[ . 1]"
1 18 ARG 1.728 0.137 8 0 "[ . 1]"
1 19 CYS 0.000 0.000 . 0 "[ . 1]"
1 20 LYS 0.081 0.071 7 0 "[ . 1]"
1 21 PRO 0.039 0.017 1 0 "[ . 1]"
1 22 THR 0.191 0.069 2 0 "[ . 1]"
1 23 PHE 0.039 0.017 1 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 ALA O 1 11 TYR H 1.900 . 2.300 2.096 2.038 2.222 . 0 0 "[ . 1]" 2
2 1 8 ALA O 1 11 TYR N 2.700 2.400 3.300 3.059 2.989 3.188 . 0 0 "[ . 1]" 2
3 1 3 PHE O 1 6 GLY H 1.900 . 2.300 2.249 2.104 2.358 0.058 8 0 "[ . 1]" 2
4 1 3 PHE O 1 6 GLY N 2.700 2.400 3.300 3.065 2.625 3.331 0.031 8 0 "[ . 1]" 2
5 1 12 LEU H 1 20 LYS O 1.900 . 2.300 2.046 1.987 2.085 . 0 0 "[ . 1]" 2
6 1 12 LEU N 1 20 LYS O 2.700 2.400 3.300 2.751 2.390 2.924 0.010 7 0 "[ . 1]" 2
7 1 12 LEU O 1 20 LYS H 1.900 . 2.300 2.136 2.051 2.371 0.071 7 0 "[ . 1]" 2
8 1 12 LEU O 1 20 LYS N 2.700 2.400 3.300 3.035 2.997 3.128 . 0 0 "[ . 1]" 2
9 1 14 THR H 1 18 ARG O 1.900 . 2.300 2.083 2.007 2.319 0.019 7 0 "[ . 1]" 2
10 1 14 THR N 1 18 ARG O 2.700 2.400 3.300 2.962 2.829 3.272 . 0 0 "[ . 1]" 2
11 1 14 THR O 1 18 ARG H 1.900 . 2.300 2.402 2.374 2.437 0.137 8 0 "[ . 1]" 2
12 1 14 THR O 1 18 ARG N 2.700 2.400 3.300 3.369 3.342 3.399 0.099 8 0 "[ . 1]" 2
13 1 14 THR O 1 17 GLY H 1.900 . 2.300 2.346 2.311 2.384 0.084 8 0 "[ . 1]" 2
14 1 14 THR O 1 17 GLY N 2.700 2.400 3.300 3.075 2.974 3.202 . 0 0 "[ . 1]" 2
15 1 16 ASP H 1 16 ASP OD2 1.900 . 2.300 3.628 3.104 4.032 1.732 3 10 [-*+*******] 2
16 1 16 ASP N 1 16 ASP OD2 2.700 2.400 3.300 3.986 3.528 4.254 0.954 3 9 "[ -+*******]" 2
17 1 21 PRO O 1 23 PHE H 1.900 . 2.300 2.197 2.088 2.317 0.017 1 0 "[ . 1]" 2
18 1 21 PRO O 1 23 PHE N 2.700 2.400 3.300 2.990 2.916 3.106 . 0 0 "[ . 1]" 2
19 1 10 GLY O 1 22 THR H 1.900 . 2.300 2.300 2.157 2.369 0.069 2 0 "[ . 1]" 2
20 1 10 GLY O 1 22 THR N 2.700 2.400 3.300 3.143 2.813 3.268 . 0 0 "[ . 1]" 2
21 1 7 CYS CB 1 19 CYS SG 2.990 2.890 3.090 3.020 3.006 3.029 . 0 0 "[ . 1]" 2
22 1 7 CYS SG 1 19 CYS SG 2.020 . 2.120 2.017 2.015 2.019 . 0 0 "[ . 1]" 2
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