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 |
|
|
635392 |
5z32   |
36150 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z32
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 108
_Distance_constraint_stats_list.Viol_count 466
_Distance_constraint_stats_list.Viol_total 801.585
_Distance_constraint_stats_list.Viol_max 0.573
_Distance_constraint_stats_list.Viol_rms 0.0557
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0186
_Distance_constraint_stats_list.Viol_average_violations_only 0.0860
_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 0.023 0.016 5 0 "[ . 1 . 2]"
1 2 ALA 0.475 0.064 13 0 "[ . 1 . 2]"
1 3 ARG 0.080 0.055 12 0 "[ . 1 . 2]"
1 4 GLY 0.252 0.064 13 0 "[ . 1 . 2]"
1 5 TRP 7.274 0.159 9 0 "[ . 1 . 2]"
1 6 GLY 0.492 0.128 13 0 "[ . 1 . 2]"
1 7 ARG 0.655 0.076 1 0 "[ . 1 . 2]"
1 8 LYS 0.523 0.096 20 0 "[ . 1 . 2]"
1 9 CYS 0.296 0.180 13 0 "[ . 1 . 2]"
1 10 PRO 1.694 0.266 11 0 "[ . 1 . 2]"
1 11 LEU 6.382 0.266 11 0 "[ . 1 . 2]"
1 12 PHE 16.503 0.278 10 0 "[ . 1 . 2]"
1 13 GLY 10.044 0.573 1 8 "[+ . 1 ******-]"
1 14 LYS 11.648 0.573 1 8 "[+ . 1 ******-]"
1 15 ASN 6.728 0.388 4 0 "[ . 1 . 2]"
1 16 LYS 2.308 0.111 9 0 "[ . 1 . 2]"
1 17 SER 2.157 0.175 1 0 "[ . 1 . 2]"
1 18 ARG 0.045 0.018 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 1 VAL HA 1 2 ALA H . . 3.300 2.401 2.140 3.316 0.016 5 0 "[ . 1 . 2]" 1
2 1 2 ALA H 1 2 ALA MB . . 3.500 2.436 2.412 2.471 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA H 1 3 ARG H . . 3.500 1.937 1.900 1.976 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 4 GLY H . . 3.500 3.511 3.482 3.564 0.064 13 0 "[ . 1 . 2]" 1
5 1 2 ALA HA 1 3 ARG H . . 4.000 3.519 3.484 3.531 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA MB 1 3 ARG H . . 4.500 2.736 2.632 2.872 . 0 0 "[ . 1 . 2]" 1
7 1 2 ALA MB 1 4 GLY H . . 4.500 4.343 4.313 4.436 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA MB 1 5 TRP HE3 . . 5.000 4.992 4.866 5.052 0.052 13 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 3 ARG QB . . 3.600 2.505 2.215 2.615 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG QD . . 4.200 3.655 2.608 4.225 0.025 12 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG QG . . 3.900 2.238 2.006 3.955 0.055 12 0 "[ . 1 . 2]" 1
12 1 3 ARG HA 1 4 GLY H . . 3.600 3.484 3.460 3.500 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG QB 1 4 GLY H . . 3.800 3.364 2.806 3.594 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG QD 1 4 GLY H . . 4.500 4.046 2.834 4.486 . 0 0 "[ . 1 . 2]" 1
15 1 3 ARG QG 1 4 GLY H . . 4.200 2.668 2.032 4.196 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLY H 1 5 TRP H . . 3.500 2.269 2.039 3.296 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY QA 1 5 TRP H . . 4.000 2.876 2.548 2.919 . 0 0 "[ . 1 . 2]" 1
18 1 5 TRP H 1 5 TRP HB2 . . 3.500 2.633 2.403 2.767 . 0 0 "[ . 1 . 2]" 1
19 1 5 TRP H 1 5 TRP HB3 . . 3.500 2.888 2.478 3.034 . 0 0 "[ . 1 . 2]" 1
20 1 5 TRP H 1 6 GLY H . . 3.500 2.149 1.895 3.266 . 0 0 "[ . 1 . 2]" 1
21 1 5 TRP HA 1 5 TRP HE3 . . 4.000 3.984 1.979 4.152 0.152 3 0 "[ . 1 . 2]" 1
22 1 5 TRP HA 1 6 GLY H . . 3.800 3.458 3.345 3.576 . 0 0 "[ . 1 . 2]" 1
23 1 5 TRP HA 1 8 LYS H . . 5.000 3.815 3.452 4.599 . 0 0 "[ . 1 . 2]" 1
24 1 5 TRP HB2 1 5 TRP HE3 . . 4.000 4.085 3.160 4.147 0.147 4 0 "[ . 1 . 2]" 1
25 1 5 TRP HB2 1 6 GLY H . . 3.900 3.759 3.262 3.968 0.068 11 0 "[ . 1 . 2]" 1
26 1 5 TRP HB3 1 5 TRP HE3 . . 4.300 2.688 2.544 4.205 . 0 0 "[ . 1 . 2]" 1
27 1 5 TRP HB3 1 6 GLY H . . 4.000 2.923 2.008 3.467 . 0 0 "[ . 1 . 2]" 1
28 1 5 TRP HE3 1 6 GLY QA . . 5.000 3.228 2.696 5.128 0.128 13 0 "[ . 1 . 2]" 1
29 1 5 TRP HE3 1 13 GLY QA . . 5.000 3.096 2.323 5.066 0.066 13 0 "[ . 1 . 2]" 1
30 1 5 TRP HE3 1 14 LYS QB . . 5.000 4.977 3.855 5.159 0.159 9 0 "[ . 1 . 2]" 1
31 1 5 TRP HE3 1 15 ASN QB . . 5.000 4.793 4.047 5.099 0.099 3 0 "[ . 1 . 2]" 1
32 1 5 TRP HH2 1 12 PHE HA . . 5.000 4.806 2.693 5.037 0.037 20 0 "[ . 1 . 2]" 1
33 1 5 TRP HH2 1 12 PHE HB2 . . 5.200 4.788 4.022 5.279 0.079 7 0 "[ . 1 . 2]" 1
34 1 5 TRP HH2 1 12 PHE HB3 . . 5.000 3.218 2.439 5.149 0.149 13 0 "[ . 1 . 2]" 1
35 1 5 TRP HH2 1 13 GLY QA . . 5.000 4.385 3.449 5.020 0.020 3 0 "[ . 1 . 2]" 1
36 1 6 GLY H 1 7 ARG H . . 3.500 2.624 2.154 2.834 . 0 0 "[ . 1 . 2]" 1
37 1 6 GLY QA 1 7 ARG H . . 3.500 2.834 2.496 2.919 . 0 0 "[ . 1 . 2]" 1
38 1 6 GLY QA 1 8 LYS H . . 4.800 4.320 3.799 4.650 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG H 1 7 ARG HB2 . . 3.500 2.707 2.116 3.576 0.076 1 0 "[ . 1 . 2]" 1
40 1 7 ARG H 1 7 ARG HB3 . . 3.600 3.006 2.342 3.642 0.042 2 0 "[ . 1 . 2]" 1
41 1 7 ARG H 1 7 ARG QG . . 3.900 3.542 2.110 3.944 0.044 20 0 "[ . 1 . 2]" 1
42 1 7 ARG H 1 8 LYS H . . 3.500 2.321 1.891 3.121 . 0 0 "[ . 1 . 2]" 1
43 1 7 ARG HA 1 8 LYS H . . 3.600 3.540 3.464 3.569 . 0 0 "[ . 1 . 2]" 1
44 1 7 ARG QB 1 8 LYS H . . 3.800 2.581 2.024 3.428 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG QG 1 8 LYS H . . 4.200 3.753 1.948 4.240 0.040 7 0 "[ . 1 . 2]" 1
46 1 8 LYS H 1 8 LYS HB2 . . 3.500 2.263 2.142 2.982 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS H 1 8 LYS HB3 . . 3.500 3.285 2.304 3.520 0.020 14 0 "[ . 1 . 2]" 1
48 1 8 LYS H 1 8 LYS QG . . 3.800 3.248 2.853 3.896 0.096 20 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 9 CYS H . . 3.500 2.936 2.249 3.278 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS HA 1 9 CYS H . . 3.600 3.555 3.546 3.569 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS HB2 1 9 CYS H . . 3.800 2.735 2.372 3.824 0.024 20 0 "[ . 1 . 2]" 1
52 1 8 LYS HB3 1 9 CYS H . . 3.900 2.462 2.216 3.174 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS QG 1 9 CYS H . . 4.200 3.974 2.890 4.246 0.046 13 0 "[ . 1 . 2]" 1
54 1 9 CYS H 1 9 CYS QB . . 3.500 2.306 2.234 2.460 . 0 0 "[ . 1 . 2]" 1
55 1 9 CYS HA 1 11 LEU H . . 4.800 4.087 3.875 4.980 0.180 13 0 "[ . 1 . 2]" 1
56 1 10 PRO HA 1 11 LEU H . . 3.600 3.567 3.512 3.573 . 0 0 "[ . 1 . 2]" 1
57 1 10 PRO HB2 1 11 LEU H . . 3.700 2.855 2.054 3.206 . 0 0 "[ . 1 . 2]" 1
58 1 10 PRO HB3 1 11 LEU H . . 3.800 3.866 3.429 4.066 0.266 11 0 "[ . 1 . 2]" 1
59 1 10 PRO QD 1 11 LEU H . . 4.200 2.731 2.610 3.256 . 0 0 "[ . 1 . 2]" 1
60 1 11 LEU H 1 11 LEU QB . . 3.500 2.374 2.059 2.795 . 0 0 "[ . 1 . 2]" 1
61 1 11 LEU H 1 11 LEU QD . . 4.200 2.834 1.897 3.299 . 0 0 "[ . 1 . 2]" 1
62 1 11 LEU H 1 11 LEU HG . . 3.800 3.006 2.533 3.951 0.151 11 0 "[ . 1 . 2]" 1
63 1 11 LEU HA 1 12 PHE H . . 3.300 3.420 3.354 3.546 0.246 11 0 "[ . 1 . 2]" 1
64 1 11 LEU QB 1 12 PHE H . . 3.600 3.451 1.787 3.670 0.070 2 0 "[ . 1 . 2]" 1
65 1 11 LEU QD 1 12 PHE H . . 4.500 3.124 2.053 3.438 . 0 0 "[ . 1 . 2]" 1
66 1 11 LEU QD 1 12 PHE QE . . 4.500 3.197 2.603 4.144 . 0 0 "[ . 1 . 2]" 1
67 1 11 LEU QD 1 12 PHE HZ . . 4.500 4.528 4.488 4.605 0.105 10 0 "[ . 1 . 2]" 1
68 1 11 LEU HG 1 12 PHE H . . 4.100 2.835 2.055 4.355 0.255 11 0 "[ . 1 . 2]" 1
69 1 12 PHE H 1 12 PHE HB2 . . 3.600 2.357 2.260 2.551 . 0 0 "[ . 1 . 2]" 1
70 1 12 PHE H 1 12 PHE HB3 . . 3.700 3.359 3.312 3.602 . 0 0 "[ . 1 . 2]" 1
71 1 12 PHE H 1 13 GLY H . . 3.500 2.194 1.971 2.875 . 0 0 "[ . 1 . 2]" 1
72 1 12 PHE HA 1 12 PHE QE . . 4.000 4.128 4.057 4.278 0.278 10 0 "[ . 1 . 2]" 1
73 1 12 PHE HA 1 13 GLY H . . 3.600 3.266 3.215 3.519 . 0 0 "[ . 1 . 2]" 1
74 1 12 PHE HA 1 14 LYS H . . 4.500 3.924 3.225 4.600 0.100 1 0 "[ . 1 . 2]" 1
75 1 12 PHE HB2 1 12 PHE QE . . 4.300 4.449 4.378 4.497 0.197 9 0 "[ . 1 . 2]" 1
76 1 12 PHE HB2 1 13 GLY H . . 3.700 3.759 2.749 3.922 0.222 15 0 "[ . 1 . 2]" 1
77 1 12 PHE HB3 1 13 GLY H . . 3.800 3.860 3.560 3.936 0.136 9 0 "[ . 1 . 2]" 1
78 1 12 PHE QE 1 17 SER QB . . 5.000 5.066 5.014 5.175 0.175 1 0 "[ . 1 . 2]" 1
79 1 13 GLY H 1 14 LYS H . . 3.500 3.489 2.810 4.073 0.573 1 8 "[+ . 1 ******-]" 1
80 1 13 GLY QA 1 14 LYS H . . 3.600 2.553 2.296 2.854 . 0 0 "[ . 1 . 2]" 1
81 1 13 GLY QA 1 15 ASN H . . 4.500 4.010 3.155 4.630 0.130 12 0 "[ . 1 . 2]" 1
82 1 14 LYS H 1 14 LYS HB2 . . 3.600 2.824 2.113 3.707 0.107 9 0 "[ . 1 . 2]" 1
83 1 14 LYS H 1 14 LYS HB3 . . 3.700 3.313 2.458 3.593 . 0 0 "[ . 1 . 2]" 1
84 1 14 LYS H 1 14 LYS QG . . 4.000 2.828 2.019 4.077 0.077 10 0 "[ . 1 . 2]" 1
85 1 14 LYS H 1 15 ASN H . . 3.500 3.112 1.855 3.774 0.274 12 0 "[ . 1 . 2]" 1
86 1 14 LYS HA 1 15 ASN H . . 3.500 3.093 2.275 3.569 0.069 10 0 "[ . 1 . 2]" 1
87 1 14 LYS HB2 1 15 ASN H . . 3.700 3.404 2.249 4.088 0.388 4 0 "[ . 1 . 2]" 1
88 1 15 ASN H 1 15 ASN HB2 . . 3.600 2.566 2.081 3.594 . 0 0 "[ . 1 . 2]" 1
89 1 15 ASN H 1 15 ASN HB3 . . 3.700 3.078 2.401 3.642 . 0 0 "[ . 1 . 2]" 1
90 1 15 ASN H 1 16 LYS H . . 3.500 2.847 2.598 3.035 . 0 0 "[ . 1 . 2]" 1
91 1 15 ASN HA 1 16 LYS H . . 3.600 3.507 3.365 3.551 . 0 0 "[ . 1 . 2]" 1
92 1 15 ASN HB2 1 16 LYS H . . 3.700 3.339 2.154 3.793 0.093 12 0 "[ . 1 . 2]" 1
93 1 15 ASN HB3 1 16 LYS H . . 3.800 3.092 1.920 3.907 0.107 12 0 "[ . 1 . 2]" 1
94 1 16 LYS H 1 16 LYS HB2 . . 3.600 2.683 2.242 3.583 . 0 0 "[ . 1 . 2]" 1
95 1 16 LYS H 1 16 LYS HB3 . . 3.700 3.255 2.398 3.767 0.067 14 0 "[ . 1 . 2]" 1
96 1 16 LYS H 1 16 LYS QG . . 4.000 3.168 1.936 4.106 0.106 19 0 "[ . 1 . 2]" 1
97 1 16 LYS H 1 17 SER H . . 3.500 2.365 1.913 3.326 . 0 0 "[ . 1 . 2]" 1
98 1 16 LYS HA 1 17 SER H . . 3.600 3.526 3.505 3.558 . 0 0 "[ . 1 . 2]" 1
99 1 16 LYS HB2 1 17 SER H . . 3.700 3.148 2.437 3.811 0.111 9 0 "[ . 1 . 2]" 1
100 1 16 LYS HB3 1 17 SER H . . 3.800 3.272 2.031 3.872 0.072 9 0 "[ . 1 . 2]" 1
101 1 16 LYS QG 1 17 SER H . . 4.000 3.839 1.891 4.026 0.026 5 0 "[ . 1 . 2]" 1
102 1 17 SER H 1 17 SER QB . . 3.600 2.682 2.092 3.085 . 0 0 "[ . 1 . 2]" 1
103 1 17 SER H 1 18 ARG H . . 3.500 2.805 1.890 3.124 . 0 0 "[ . 1 . 2]" 1
104 1 17 SER HA 1 18 ARG H . . 3.600 3.532 3.045 3.571 . 0 0 "[ . 1 . 2]" 1
105 1 17 SER QB 1 18 ARG H . . 3.700 2.471 1.951 3.708 0.008 13 0 "[ . 1 . 2]" 1
106 1 18 ARG H 1 18 ARG HB2 . . 3.600 2.541 2.074 3.594 . 0 0 "[ . 1 . 2]" 1
107 1 18 ARG H 1 18 ARG HB3 . . 3.700 3.297 2.456 3.718 0.018 3 0 "[ . 1 . 2]" 1
108 1 18 ARG H 1 18 ARG QG . . 4.000 3.533 2.456 4.015 0.015 3 0 "[ . 1 . 2]" 1
stop_
save_
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