NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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625617 |
5z5x   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z5x
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 119
_Distance_constraint_stats_list.Viol_count 170
_Distance_constraint_stats_list.Viol_total 67.469
_Distance_constraint_stats_list.Viol_max 0.222
_Distance_constraint_stats_list.Viol_rms 0.0188
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0397
_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 VAL 0.063 0.018 8 0 "[ . 1]"
1 3 PHE 0.070 0.018 8 0 "[ . 1]"
1 4 ARG 0.007 0.007 4 0 "[ . 1]"
1 5 LEU 0.326 0.069 7 0 "[ . 1]"
1 6 LYS 0.780 0.222 10 0 "[ . 1]"
1 7 LYS 0.409 0.152 6 0 "[ . 1]"
1 8 TRP 0.000 0.000 . 0 "[ . 1]"
1 9 ILE 3.046 0.152 6 0 "[ . 1]"
1 10 GLN 1.707 0.097 2 0 "[ . 1]"
1 11 LYS 1.705 0.137 3 0 "[ . 1]"
1 12 VAL 0.626 0.054 4 0 "[ . 1]"
1 13 ILE 1.234 0.068 9 0 "[ . 1]"
1 14 ASP 1.940 0.097 2 0 "[ . 1]"
1 15 GLN 0.153 0.024 9 0 "[ . 1]"
1 16 PHE 0.618 0.068 9 0 "[ . 1]"
1 17 GLY 0.000 0.000 . 0 "[ . 1]"
1 18 GLU 0.000 0.000 . 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 VAL H 1 3 PHE H . . 3.900 3.011 1.993 3.909 0.009 8 0 "[ . 1]" 1
2 1 2 VAL HA 1 3 PHE H . . 3.800 2.934 2.141 3.570 . 0 0 "[ . 1]" 1
3 1 2 VAL HB 1 3 PHE H . . 4.300 3.613 2.053 4.318 0.018 8 0 "[ . 1]" 1
4 1 2 VAL QG 1 3 PHE H . . 4.500 2.893 2.054 3.670 . 0 0 "[ . 1]" 1
5 1 3 PHE H 1 3 PHE QB . . 3.600 2.569 2.142 3.086 . 0 0 "[ . 1]" 1
6 1 3 PHE H 1 4 ARG H . . 3.900 2.478 1.934 3.907 0.007 4 0 "[ . 1]" 1
7 1 3 PHE H 1 5 LEU H . . 4.500 3.817 2.515 4.500 0.000 2 0 "[ . 1]" 1
8 1 3 PHE HA 1 4 ARG H . . 3.800 3.323 2.622 3.570 . 0 0 "[ . 1]" 1
9 1 3 PHE QB 1 4 ARG H . . 4.500 2.893 2.017 3.908 . 0 0 "[ . 1]" 1
10 1 3 PHE QB 1 5 LEU H . . 4.900 4.261 2.587 4.900 . 0 0 "[ . 1]" 1
11 1 4 ARG H 1 4 ARG QD . . 4.500 3.411 2.391 4.380 . 0 0 "[ . 1]" 1
12 1 4 ARG H 1 5 LEU H . . 3.900 2.447 1.908 2.830 . 0 0 "[ . 1]" 1
13 1 4 ARG QB 1 5 LEU H . . 4.400 3.262 2.364 4.042 . 0 0 "[ . 1]" 1
14 1 4 ARG QD 1 5 LEU H . . 4.950 4.607 4.091 4.892 . 0 0 "[ . 1]" 1
15 1 5 LEU H 1 5 LEU QB . . 3.900 2.732 2.035 3.168 . 0 0 "[ . 1]" 1
16 1 5 LEU H 1 5 LEU QD . . 4.300 3.459 2.539 4.063 . 0 0 "[ . 1]" 1
17 1 5 LEU HA 1 6 LYS H . . 4.000 2.543 2.151 3.566 . 0 0 "[ . 1]" 1
18 1 5 LEU QB 1 6 LYS H . . 3.950 2.837 1.972 3.908 . 0 0 "[ . 1]" 1
19 1 5 LEU QB 1 9 ILE H . . 4.800 4.771 4.469 4.869 0.069 7 0 "[ . 1]" 1
20 1 5 LEU QD 1 6 LYS H . . 4.800 2.926 1.950 4.405 . 0 0 "[ . 1]" 1
21 1 5 LEU QD 1 9 ILE H . . 4.800 4.584 3.964 4.822 0.022 9 0 "[ . 1]" 1
22 1 6 LYS H 1 6 LYS QD . . 3.700 2.940 1.925 3.922 0.222 10 0 "[ . 1]" 1
23 1 6 LYS H 1 6 LYS QE . . 4.100 3.603 2.140 4.132 0.032 7 0 "[ . 1]" 1
24 1 6 LYS H 1 6 LYS QG . . 3.700 2.452 1.890 3.417 . 0 0 "[ . 1]" 1
25 1 6 LYS QD 1 10 GLN H . . 5.300 5.277 5.100 5.341 0.041 9 0 "[ . 1]" 1
26 1 6 LYS QE 1 10 GLN H . . 4.900 4.825 4.226 4.965 0.065 6 0 "[ . 1]" 1
27 1 7 LYS H 1 7 LYS QE . . 4.800 4.598 4.303 4.838 0.038 7 0 "[ . 1]" 1
28 1 7 LYS H 1 7 LYS QG . . 4.200 3.420 1.899 4.214 0.014 8 0 "[ . 1]" 1
29 1 7 LYS HA 1 7 LYS QZ . . 3.850 3.643 3.156 3.870 0.020 6 0 "[ . 1]" 1
30 1 7 LYS HA 1 9 ILE H . . 4.600 3.637 3.348 3.790 . 0 0 "[ . 1]" 1
31 1 7 LYS QB 1 7 LYS QZ . . 4.900 3.050 1.918 3.957 . 0 0 "[ . 1]" 1
32 1 7 LYS QB 1 9 ILE H . . 4.700 3.614 2.040 4.852 0.152 6 0 "[ . 1]" 1
33 1 8 TRP H 1 8 TRP QB . . 3.800 2.481 2.054 3.036 . 0 0 "[ . 1]" 1
34 1 8 TRP H 1 9 ILE H . . 3.900 2.459 1.840 2.654 . 0 0 "[ . 1]" 1
35 1 8 TRP HA 1 8 TRP HD1 . . 4.300 2.866 2.326 4.230 . 0 0 "[ . 1]" 1
36 1 8 TRP HA 1 8 TRP HE1 . . 5.380 4.761 4.491 5.296 . 0 0 "[ . 1]" 1
37 1 8 TRP HA 1 9 ILE H . . 3.800 3.238 2.947 3.424 . 0 0 "[ . 1]" 1
38 1 8 TRP QB 1 9 ILE H . . 4.300 3.409 3.080 3.780 . 0 0 "[ . 1]" 1
39 1 9 ILE H 1 9 ILE HB . . 3.800 3.802 3.639 3.844 0.044 10 0 "[ . 1]" 1
40 1 9 ILE H 1 9 ILE MD . . 3.800 2.148 1.909 2.676 . 0 0 "[ . 1]" 1
41 1 9 ILE H 1 9 ILE QG . . 3.800 2.476 2.104 2.755 . 0 0 "[ . 1]" 1
42 1 9 ILE H 1 9 ILE MG . . 3.800 3.536 3.305 3.693 . 0 0 "[ . 1]" 1
43 1 9 ILE H 1 10 GLN H . . 3.900 2.141 1.873 2.426 . 0 0 "[ . 1]" 1
44 1 9 ILE H 1 11 LYS H . . 4.500 4.445 4.233 4.592 0.092 9 0 "[ . 1]" 1
45 1 9 ILE HA 1 10 GLN H . . 3.800 2.924 2.864 2.992 . 0 0 "[ . 1]" 1
46 1 9 ILE HA 1 12 VAL H . . 4.800 3.576 3.527 3.621 . 0 0 "[ . 1]" 1
47 1 9 ILE HA 1 12 VAL HB . . 4.800 4.435 4.393 4.526 . 0 0 "[ . 1]" 1
48 1 9 ILE HB 1 11 LYS H . . 4.200 4.304 4.268 4.337 0.137 3 0 "[ . 1]" 1
49 1 9 ILE HB 1 13 ILE H . . 4.800 3.686 3.605 3.754 . 0 0 "[ . 1]" 1
50 1 9 ILE MD 1 10 GLN H . . 3.900 3.174 2.989 3.457 . 0 0 "[ . 1]" 1
51 1 9 ILE MD 1 12 VAL H . . 4.800 4.174 3.833 4.417 . 0 0 "[ . 1]" 1
52 1 9 ILE MD 1 13 ILE H . . 4.900 3.254 2.628 3.643 . 0 0 "[ . 1]" 1
53 1 9 ILE QG 1 10 GLN H . . 4.200 4.204 4.006 4.263 0.063 8 0 "[ . 1]" 1
54 1 9 ILE MG 1 10 GLN H . . 4.500 4.391 4.377 4.406 . 0 0 "[ . 1]" 1
55 1 9 ILE MG 1 12 VAL H . . 5.000 4.003 3.920 4.127 . 0 0 "[ . 1]" 1
56 1 9 ILE MG 1 13 ILE H . . 5.000 5.054 5.039 5.063 0.063 4 0 "[ . 1]" 1
57 1 10 GLN H 1 10 GLN QB . . 3.600 2.172 2.043 2.236 . 0 0 "[ . 1]" 1
58 1 10 GLN H 1 10 GLN QG . . 4.300 2.939 2.636 3.489 . 0 0 "[ . 1]" 1
59 1 10 GLN H 1 11 LYS H . . 3.900 2.752 2.712 2.772 . 0 0 "[ . 1]" 1
60 1 10 GLN H 1 12 VAL H . . 4.900 4.599 4.522 4.674 . 0 0 "[ . 1]" 1
61 1 10 GLN HA 1 13 ILE HB . . 4.200 4.042 3.981 4.197 . 0 0 "[ . 1]" 1
62 1 10 GLN HA 1 14 ASP H . . 5.100 3.780 3.754 3.802 . 0 0 "[ . 1]" 1
63 1 10 GLN QB 1 14 ASP H . . 4.600 4.659 4.630 4.697 0.097 2 0 "[ . 1]" 1
64 1 10 GLN QG 1 11 LYS H . . 4.600 3.162 2.426 4.599 . 0 0 "[ . 1]" 1
65 1 10 GLN QG 1 14 ASP H . . 4.600 4.644 4.622 4.664 0.064 4 0 "[ . 1]" 1
66 1 11 LYS H 1 11 LYS QB . . 3.600 2.400 2.248 2.633 . 0 0 "[ . 1]" 1
67 1 11 LYS H 1 13 ILE H . . 4.500 4.246 4.176 4.290 . 0 0 "[ . 1]" 1
68 1 11 LYS HA 1 14 ASP QB . . 3.800 2.381 2.301 2.445 . 0 0 "[ . 1]" 1
69 1 11 LYS QB 1 14 ASP H . . 4.900 4.942 4.924 4.976 0.076 9 0 "[ . 1]" 1
70 1 11 LYS QD 1 13 ILE H . . 4.900 4.804 4.617 4.904 0.004 4 0 "[ . 1]" 1
71 1 12 VAL H 1 12 VAL HB . . 3.700 2.460 2.446 2.485 . 0 0 "[ . 1]" 1
72 1 12 VAL H 1 13 ILE H . . 3.900 2.761 2.701 2.825 . 0 0 "[ . 1]" 1
73 1 12 VAL H 1 14 ASP H . . 4.500 3.908 3.866 3.952 . 0 0 "[ . 1]" 1
74 1 12 VAL HA 1 13 ILE H . . 3.800 3.562 3.560 3.564 . 0 0 "[ . 1]" 1
75 1 12 VAL HA 1 14 ASP H . . 4.600 4.319 4.279 4.342 . 0 0 "[ . 1]" 1
76 1 12 VAL HA 1 15 GLN H . . 4.340 3.956 3.925 3.996 . 0 0 "[ . 1]" 1
77 1 12 VAL HA 1 15 GLN QB . . 3.800 3.815 3.808 3.824 0.024 9 0 "[ . 1]" 1
78 1 12 VAL HA 1 16 PHE H . . 4.950 4.760 4.675 4.895 . 0 0 "[ . 1]" 1
79 1 12 VAL HB 1 14 ASP H . . 5.200 4.748 4.726 4.767 . 0 0 "[ . 1]" 1
80 1 12 VAL MG1 1 14 ASP H . . 4.700 4.747 4.737 4.754 0.054 4 0 "[ . 1]" 1
81 1 12 VAL MG1 1 15 GLN H . . 4.600 4.552 4.508 4.603 0.003 7 0 "[ . 1]" 1
82 1 13 ILE H 1 13 ILE HB . . 4.000 2.520 2.469 2.601 . 0 0 "[ . 1]" 1
83 1 13 ILE H 1 13 ILE QG . . 4.000 3.992 3.971 4.018 0.018 3 0 "[ . 1]" 1
84 1 13 ILE H 1 13 ILE MG . . 4.000 2.085 2.015 2.159 . 0 0 "[ . 1]" 1
85 1 13 ILE H 1 14 ASP H . . 3.900 2.594 2.570 2.632 . 0 0 "[ . 1]" 1
86 1 13 ILE H 1 15 GLN H . . 4.500 4.216 4.193 4.241 . 0 0 "[ . 1]" 1
87 1 13 ILE HA 1 14 ASP H . . 3.500 3.501 3.496 3.505 0.005 8 0 "[ . 1]" 1
88 1 13 ILE HA 1 16 PHE H . . 3.650 2.706 2.698 2.723 . 0 0 "[ . 1]" 1
89 1 13 ILE HA 1 16 PHE QB . . 3.800 2.532 1.925 3.806 0.006 9 0 "[ . 1]" 1
90 1 13 ILE HB 1 14 ASP H . . 4.300 3.958 3.922 4.019 . 0 0 "[ . 1]" 1
91 1 13 ILE HB 1 16 PHE H . . 5.000 5.061 5.049 5.068 0.068 9 0 "[ . 1]" 1
92 1 13 ILE QG 1 14 ASP H . . 4.900 3.881 3.807 3.921 . 0 0 "[ . 1]" 1
93 1 13 ILE QG 1 16 PHE H . . 4.500 3.832 3.730 3.947 . 0 0 "[ . 1]" 1
94 1 13 ILE MG 1 14 ASP H . . 4.300 2.097 2.001 2.141 . 0 0 "[ . 1]" 1
95 1 13 ILE MG 1 15 GLN H . . 5.100 4.235 4.224 4.251 . 0 0 "[ . 1]" 1
96 1 13 ILE MG 1 16 PHE H . . 5.200 4.526 4.502 4.572 . 0 0 "[ . 1]" 1
97 1 14 ASP H 1 14 ASP QB . . 3.800 2.168 2.114 2.234 . 0 0 "[ . 1]" 1
98 1 14 ASP H 1 15 GLN H . . 3.900 2.762 2.751 2.774 . 0 0 "[ . 1]" 1
99 1 14 ASP H 1 16 PHE H . . 4.500 3.854 3.829 3.885 . 0 0 "[ . 1]" 1
100 1 14 ASP HA 1 15 GLN H . . 3.700 3.472 3.469 3.477 . 0 0 "[ . 1]" 1
101 1 14 ASP HA 1 16 PHE H . . 4.800 4.330 4.303 4.387 . 0 0 "[ . 1]" 1
102 1 14 ASP QB 1 15 GLN H . . 4.200 2.946 2.937 2.962 . 0 0 "[ . 1]" 1
103 1 14 ASP QB 1 16 PHE H . . 4.900 4.569 4.524 4.628 . 0 0 "[ . 1]" 1
104 1 15 GLN H 1 15 GLN QB . . 3.800 2.328 2.267 2.392 . 0 0 "[ . 1]" 1
105 1 15 GLN H 1 15 GLN QG . . 4.800 3.461 3.292 3.993 . 0 0 "[ . 1]" 1
106 1 15 GLN H 1 16 PHE H . . 3.900 2.004 1.976 2.063 . 0 0 "[ . 1]" 1
107 1 15 GLN HA 1 16 PHE H . . 3.800 3.386 3.368 3.403 . 0 0 "[ . 1]" 1
108 1 15 GLN QB 1 16 PHE H . . 4.500 3.148 3.111 3.185 . 0 0 "[ . 1]" 1
109 1 15 GLN QG 1 16 PHE H . . 4.600 4.415 3.913 4.567 . 0 0 "[ . 1]" 1
110 1 16 PHE H 1 16 PHE QB . . 3.800 2.453 2.187 2.896 . 0 0 "[ . 1]" 1
111 1 16 PHE H 1 17 GLY H . . 3.900 3.116 2.393 3.858 . 0 0 "[ . 1]" 1
112 1 16 PHE H 1 17 GLY QA . . 4.800 4.472 4.181 4.754 . 0 0 "[ . 1]" 1
113 1 16 PHE HA 1 16 PHE HD1 . . 4.500 3.211 2.400 4.369 . 0 0 "[ . 1]" 1
114 1 16 PHE HA 1 17 GLY H . . 3.800 2.819 2.278 3.572 . 0 0 "[ . 1]" 1
115 1 16 PHE QB 1 16 PHE HE1 . . 4.600 4.427 4.315 4.532 . 0 0 "[ . 1]" 1
116 1 16 PHE QB 1 17 GLY H . . 4.500 3.429 2.189 4.043 . 0 0 "[ . 1]" 1
117 1 17 GLY H 1 18 GLU H . . 3.900 2.959 2.278 3.501 . 0 0 "[ . 1]" 1
118 1 17 GLY QA 1 18 GLU H . . 4.500 2.403 2.126 2.802 . 0 0 "[ . 1]" 1
119 1 18 GLU H 1 18 GLU QG . . 4.600 3.535 2.023 4.231 . 0 0 "[ . 1]" 1
stop_
save_
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