NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616293 |
5wrx   |
36038 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5wrx
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 98
_Distance_constraint_stats_list.Viol_count 344
_Distance_constraint_stats_list.Viol_total 884.558
_Distance_constraint_stats_list.Viol_max 0.327
_Distance_constraint_stats_list.Viol_rms 0.0606
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0226
_Distance_constraint_stats_list.Viol_average_violations_only 0.1286
_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 VAL 7.012 0.127 9 0 "[ . 1 . 2]"
1 2 ALA 3.952 0.072 20 0 "[ . 1 . 2]"
1 3 ARG 3.890 0.098 19 0 "[ . 1 . 2]"
1 4 GLY 1.230 0.068 20 0 "[ . 1 . 2]"
1 5 TRP 20.433 0.282 19 0 "[ . 1 . 2]"
1 6 GLY 2.247 0.172 20 0 "[ . 1 . 2]"
1 7 ARG 1.098 0.107 15 0 "[ . 1 . 2]"
1 8 LYS 5.721 0.243 20 0 "[ . 1 . 2]"
1 9 CYS 8.372 0.243 20 0 "[ . 1 . 2]"
1 10 PRO 6.413 0.327 18 0 "[ . 1 . 2]"
1 11 LEU 12.201 0.218 20 0 "[ . 1 . 2]"
1 12 PHE 15.481 0.327 18 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 9 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 1 VAL H1 1 1 VAL HB . . 3.500 2.646 2.628 2.653 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL H1 1 1 VAL QG . . 3.800 2.782 2.740 2.792 . 0 0 "[ . 1 . 2]" 1
3 1 1 VAL H1 1 11 LEU QD . . 4.600 4.725 4.717 4.727 0.127 9 0 "[ . 1 . 2]" 1
4 1 1 VAL HA 1 2 ALA H . . 3.500 3.565 3.563 3.566 0.066 18 0 "[ . 1 . 2]" 1
5 1 1 VAL HB 1 2 ALA H . . 3.500 2.354 2.350 2.368 . 0 0 "[ . 1 . 2]" 1
6 1 1 VAL HB 1 5 TRP H . . 5.100 4.228 4.202 4.234 . 0 0 "[ . 1 . 2]" 1
7 1 1 VAL HB 1 5 TRP HD1 . . 4.400 2.549 2.505 2.706 . 0 0 "[ . 1 . 2]" 1
8 1 1 VAL HB 1 12 PHE QE . . 4.900 4.199 4.147 4.207 . 0 0 "[ . 1 . 2]" 1
9 1 1 VAL QG 1 2 ALA H . . 4.000 2.997 2.994 3.024 . 0 0 "[ . 1 . 2]" 1
10 1 1 VAL QG 1 3 ARG H . . 4.500 4.553 4.547 4.598 0.098 19 0 "[ . 1 . 2]" 1
11 1 1 VAL QG 1 5 TRP H . . 4.800 4.451 4.425 4.457 . 0 0 "[ . 1 . 2]" 1
12 1 1 VAL QG 1 5 TRP HD1 . . 4.300 2.903 2.886 2.934 . 0 0 "[ . 1 . 2]" 1
13 1 1 VAL QG 1 5 TRP HZ2 . . 5.000 5.108 5.076 5.113 0.113 1 0 "[ . 1 . 2]" 1
14 1 1 VAL QG 1 12 PHE QE . . 4.600 4.212 4.137 4.221 . 0 0 "[ . 1 . 2]" 1
15 1 2 ALA H 1 2 ALA MB . . 3.500 2.365 2.362 2.367 . 0 0 "[ . 1 . 2]" 1
16 1 2 ALA H 1 3 ARG H . . 3.200 2.238 2.232 2.278 . 0 0 "[ . 1 . 2]" 1
17 1 2 ALA H 1 11 LEU QD . . 4.800 4.708 4.657 4.721 . 0 0 "[ . 1 . 2]" 1
18 1 2 ALA HA 1 3 ARG H . . 3.500 3.571 3.570 3.572 0.072 20 0 "[ . 1 . 2]" 1
19 1 2 ALA MB 1 3 ARG H . . 3.800 2.418 2.395 2.422 . 0 0 "[ . 1 . 2]" 1
20 1 2 ALA MB 1 5 TRP H . . 4.200 4.261 4.192 4.271 0.071 18 0 "[ . 1 . 2]" 1
21 1 2 ALA MB 1 5 TRP HD1 . . 4.200 3.621 3.574 3.819 . 0 0 "[ . 1 . 2]" 1
22 1 2 ALA MB 1 12 PHE QE . . 5.200 1.962 1.891 1.982 . 0 0 "[ . 1 . 2]" 1
23 1 2 ALA MB 1 12 PHE HZ . . 4.500 2.867 2.439 2.923 . 0 0 "[ . 1 . 2]" 1
24 1 3 ARG H 1 3 ARG QB . . 3.500 2.522 2.425 3.127 . 0 0 "[ . 1 . 2]" 1
25 1 3 ARG H 1 3 ARG QD . . 3.800 3.577 3.144 3.897 0.097 20 0 "[ . 1 . 2]" 1
26 1 3 ARG H 1 3 ARG QG . . 4.000 3.238 1.974 3.715 . 0 0 "[ . 1 . 2]" 1
27 1 3 ARG H 1 4 GLY H . . 3.200 2.604 2.533 2.618 . 0 0 "[ . 1 . 2]" 1
28 1 3 ARG H 1 11 LEU QD . . 4.800 3.612 3.487 3.634 . 0 0 "[ . 1 . 2]" 1
29 1 3 ARG HA 1 4 GLY H . . 3.500 3.561 3.560 3.568 0.068 20 0 "[ . 1 . 2]" 1
30 1 3 ARG QB 1 4 GLY H . . 3.700 2.077 2.015 2.290 . 0 0 "[ . 1 . 2]" 1
31 1 3 ARG QD 1 4 GLY H . . 4.000 3.859 3.295 3.977 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG QG 1 4 GLY H . . 4.500 3.874 2.175 4.084 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLY H 1 5 TRP H . . 3.700 2.097 2.091 2.107 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLY H 1 11 LEU QD . . 4.500 1.836 1.817 1.839 . 0 0 "[ . 1 . 2]" 1
35 1 4 GLY QA 1 5 TRP H . . 3.500 2.918 2.915 2.919 . 0 0 "[ . 1 . 2]" 1
36 1 5 TRP H 1 5 TRP QB . . 3.500 2.054 2.051 2.078 . 0 0 "[ . 1 . 2]" 1
37 1 5 TRP H 1 6 GLY H . . 4.300 4.179 4.049 4.201 . 0 0 "[ . 1 . 2]" 1
38 1 5 TRP H 1 11 LEU QB . . 5.300 5.384 5.382 5.402 0.102 20 0 "[ . 1 . 2]" 1
39 1 5 TRP H 1 11 LEU QD . . 4.400 2.494 2.475 2.578 . 0 0 "[ . 1 . 2]" 1
40 1 5 TRP H 1 11 LEU HG . . 4.700 3.770 3.763 3.782 . 0 0 "[ . 1 . 2]" 1
41 1 5 TRP HA 1 5 TRP HD1 . . 4.600 4.406 4.401 4.432 . 0 0 "[ . 1 . 2]" 1
42 1 5 TRP HA 1 5 TRP HE3 . . 4.500 2.029 2.009 2.040 . 0 0 "[ . 1 . 2]" 1
43 1 5 TRP HA 1 6 GLY H . . 3.500 2.247 2.234 2.321 . 0 0 "[ . 1 . 2]" 1
44 1 5 TRP HA 1 9 CYS H . . 4.300 4.477 4.428 4.485 0.185 15 0 "[ . 1 . 2]" 1
45 1 5 TRP QB 1 6 GLY H . . 3.800 3.912 3.901 3.972 0.172 20 0 "[ . 1 . 2]" 1
46 1 5 TRP HB3 1 12 PHE HZ . . 4.300 3.657 3.620 3.663 . 0 0 "[ . 1 . 2]" 1
47 1 5 TRP HD1 1 12 PHE QB . . 4.500 4.765 4.758 4.782 0.282 19 0 "[ . 1 . 2]" 1
48 1 5 TRP HE3 1 6 GLY QA . . 4.200 3.564 3.522 3.578 . 0 0 "[ . 1 . 2]" 1
49 1 5 TRP HE3 1 11 LEU QD . . 5.000 4.026 3.960 4.035 . 0 0 "[ . 1 . 2]" 1
50 1 5 TRP HZ3 1 9 CYS HB2 . . 4.500 4.338 4.286 4.437 . 0 0 "[ . 1 . 2]" 1
51 1 5 TRP HZ3 1 10 PRO HA . . 4.900 4.365 4.334 4.374 . 0 0 "[ . 1 . 2]" 1
52 1 5 TRP HZ3 1 10 PRO QD . . 4.900 3.145 3.002 3.165 . 0 0 "[ . 1 . 2]" 1
53 1 5 TRP HZ3 1 10 PRO QG . . 5.100 4.882 4.742 4.903 . 0 0 "[ . 1 . 2]" 1
54 1 5 TRP HZ3 1 11 LEU QD . . 5.000 5.213 5.206 5.218 0.218 20 0 "[ . 1 . 2]" 1
55 1 6 GLY H 1 7 ARG H . . 3.500 2.934 2.839 3.290 . 0 0 "[ . 1 . 2]" 1
56 1 6 GLY QA 1 7 ARG H . . 3.800 2.311 2.193 2.347 . 0 0 "[ . 1 . 2]" 1
57 1 7 ARG H 1 7 ARG QB . . 3.500 2.445 2.205 3.130 . 0 0 "[ . 1 . 2]" 1
58 1 7 ARG H 1 7 ARG QG . . 3.800 3.256 1.908 3.907 0.107 15 0 "[ . 1 . 2]" 1
59 1 7 ARG H 1 8 LYS H . . 3.200 2.734 2.685 2.837 . 0 0 "[ . 1 . 2]" 1
60 1 7 ARG HA 1 8 LYS H . . 3.500 3.544 3.541 3.548 0.048 16 0 "[ . 1 . 2]" 1
61 1 7 ARG HA 1 9 CYS H . . 4.800 4.648 4.631 4.653 . 0 0 "[ . 1 . 2]" 1
62 1 8 LYS H 1 8 LYS QB . . 3.800 3.025 2.969 3.125 . 0 0 "[ . 1 . 2]" 1
63 1 8 LYS H 1 8 LYS QD . . 3.800 2.262 1.905 3.087 . 0 0 "[ . 1 . 2]" 1
64 1 8 LYS H 1 8 LYS QG . . 3.800 2.480 1.925 2.797 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS H 1 9 CYS H . . 3.400 2.501 2.483 2.548 . 0 0 "[ . 1 . 2]" 1
66 1 8 LYS HA 1 9 CYS H . . 3.500 2.899 2.878 2.910 . 0 0 "[ . 1 . 2]" 1
67 1 8 LYS QB 1 9 CYS H . . 3.800 4.032 4.010 4.043 0.243 20 0 "[ . 1 . 2]" 1
68 1 8 LYS QD 1 9 CYS H . . 4.000 3.888 3.544 4.013 0.013 20 0 "[ . 1 . 2]" 1
69 1 8 LYS QG 1 9 CYS H . . 4.000 3.863 3.781 4.026 0.026 19 0 "[ . 1 . 2]" 1
70 1 9 CYS H 1 9 CYS QB . . 3.800 2.509 2.404 2.655 . 0 0 "[ . 1 . 2]" 1
71 1 10 PRO HA 1 12 PHE QD . . 5.000 3.014 3.007 3.051 . 0 0 "[ . 1 . 2]" 1
72 1 10 PRO QB 1 11 LEU H . . 4.500 3.261 3.187 3.274 . 0 0 "[ . 1 . 2]" 1
73 1 10 PRO QD 1 11 LEU H . . 5.300 4.982 4.980 4.995 . 0 0 "[ . 1 . 2]" 1
74 1 10 PRO QG 1 11 LEU H . . 4.800 4.635 4.599 4.642 . 0 0 "[ . 1 . 2]" 1
75 1 10 PRO QG 1 12 PHE QD . . 4.900 4.833 4.735 4.860 . 0 0 "[ . 1 . 2]" 1
76 1 10 PRO QG 1 12 PHE QE . . 5.300 5.621 5.617 5.627 0.327 18 0 "[ . 1 . 2]" 1
77 1 11 LEU H 1 11 LEU QB . . 3.500 3.074 3.069 3.108 . 0 0 "[ . 1 . 2]" 1
78 1 11 LEU H 1 11 LEU QD . . 3.800 2.147 2.140 2.196 . 0 0 "[ . 1 . 2]" 1
79 1 11 LEU H 1 11 LEU HG . . 4.200 2.366 2.274 2.380 . 0 0 "[ . 1 . 2]" 1
80 1 11 LEU H 1 12 PHE H . . 3.700 2.487 2.476 2.515 . 0 0 "[ . 1 . 2]" 1
81 1 11 LEU HA 1 12 PHE H . . 3.500 2.953 2.933 2.959 . 0 0 "[ . 1 . 2]" 1
82 1 11 LEU HA 1 12 PHE QD . . 4.600 4.293 4.234 4.303 . 0 0 "[ . 1 . 2]" 1
83 1 11 LEU HA 1 12 PHE QE . . 5.300 5.136 5.134 5.145 . 0 0 "[ . 1 . 2]" 1
84 1 11 LEU QB 1 12 PHE H . . 3.800 3.984 3.974 3.986 0.186 5 0 "[ . 1 . 2]" 1
85 1 11 LEU QB 1 12 PHE QD . . 4.500 4.486 4.447 4.491 . 0 0 "[ . 1 . 2]" 1
86 1 11 LEU QB 1 12 PHE QE . . 4.900 4.506 4.500 4.519 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU QD 1 12 PHE H . . 4.000 3.992 3.982 4.037 0.037 19 0 "[ . 1 . 2]" 1
88 1 11 LEU QD 1 12 PHE QD . . 4.300 3.580 3.568 3.647 . 0 0 "[ . 1 . 2]" 1
89 1 11 LEU QD 1 12 PHE QE . . 4.300 2.367 2.346 2.506 . 0 0 "[ . 1 . 2]" 1
90 1 11 LEU HG 1 12 PHE H . . 4.300 3.893 3.874 3.972 . 0 0 "[ . 1 . 2]" 1
91 1 11 LEU HG 1 12 PHE QE . . 4.900 2.978 2.875 2.992 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE H 1 12 PHE QB . . 3.800 2.855 2.814 2.861 . 0 0 "[ . 1 . 2]" 1
93 1 12 PHE H 1 13 GLY H . . 3.200 2.424 2.409 2.469 . 0 0 "[ . 1 . 2]" 1
94 1 12 PHE HA 1 12 PHE QD . . 4.000 3.333 3.313 3.338 . 0 0 "[ . 1 . 2]" 1
95 1 12 PHE HA 1 12 PHE QE . . 5.300 5.027 4.991 5.034 . 0 0 "[ . 1 . 2]" 1
96 1 12 PHE HA 1 13 GLY H . . 3.300 2.970 2.957 2.977 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE QB 1 12 PHE QE . . 4.500 3.929 3.929 3.930 . 0 0 "[ . 1 . 2]" 1
98 1 12 PHE QB 1 13 GLY H . . 3.800 3.797 3.793 3.800 0.000 9 0 "[ . 1 . 2]" 1
stop_
save_
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