NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623843 |
6beu   |
30363 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6beu
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 78
_Distance_constraint_stats_list.Viol_count 401
_Distance_constraint_stats_list.Viol_total 1586.829
_Distance_constraint_stats_list.Viol_max 1.111
_Distance_constraint_stats_list.Viol_rms 0.1288
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0509
_Distance_constraint_stats_list.Viol_average_violations_only 0.1979
_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 7.362 0.580 15 4 "[- * 1 * + 2]"
1 4 DPR 13.669 0.621 12 1 "[ . 1 + . 2]"
1 5 ASP 19.141 1.111 5 16 "[ *+- *************]"
1 6 VAL 23.645 1.111 5 7 "[ ***+- **1 . 2]"
1 7 TYR 6.241 0.597 6 4 "[ * *+ - 1 . 2]"
1 8 CYS 5.181 0.324 4 0 "[ . 1 . 2]"
1 9 DPR 2.159 0.431 12 0 "[ . 1 . 2]"
1 11 LYS 4.826 0.825 20 3 "[ - . 1 *. +]"
1 12 TYR 22.049 0.825 20 5 "[ ** - 1 *. +]"
1 14 DPR 2.401 0.318 15 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 2 ASN H 1 2 ASN HA 4.500 2.900 6.100 2.914 2.818 3.007 0.082 11 0 "[ . 1 . 2]" 1
2 1 2 ASN H 1 2 ASN HB2 4.500 2.900 6.100 2.547 2.320 2.986 0.580 15 4 "[- * 1 * + 2]" 1
3 1 2 ASN H 1 2 ASN HB3 4.500 2.900 6.100 3.678 3.475 3.947 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN H 1 8 CYS HB2 4.500 2.900 6.100 5.035 4.540 5.431 . 0 0 "[ . 1 . 2]" 1
5 1 4 DPR HA 1 4 DPR HB2 3.500 2.300 4.700 2.921 2.619 3.113 . 0 0 "[ . 1 . 2]" 1
6 1 4 DPR HA 1 4 DPR HB3 3.500 2.300 4.700 2.314 2.170 2.501 0.130 4 0 "[ . 1 . 2]" 1
7 1 4 DPR HA 1 4 DPR HG2 4.500 2.900 6.100 3.861 3.537 4.170 . 0 0 "[ . 1 . 2]" 1
8 1 4 DPR HA 1 4 DPR HG3 4.500 2.900 6.100 3.178 2.309 4.069 0.591 12 1 "[ . 1 + . 2]" 1
9 1 4 DPR HA 1 5 ASP H 3.500 2.300 4.700 2.207 2.005 2.479 0.295 14 0 "[ . 1 . 2]" 1
10 1 4 DPR HB2 1 4 DPR HD2 4.500 2.900 6.100 3.175 2.623 4.130 0.277 19 0 "[ . 1 . 2]" 1
11 1 4 DPR HB2 1 4 DPR HD3 4.500 2.900 6.100 3.862 3.689 4.170 . 0 0 "[ . 1 . 2]" 1
12 1 4 DPR HB2 1 5 ASP H 4.500 2.900 6.100 3.399 2.617 3.807 0.283 13 0 "[ . 1 . 2]" 1
13 1 4 DPR HB3 1 4 DPR HD2 4.500 2.900 6.100 3.865 3.753 3.989 . 0 0 "[ . 1 . 2]" 1
14 1 4 DPR HB3 1 4 DPR HD3 4.500 2.900 6.100 3.776 2.880 4.177 0.020 1 0 "[ . 1 . 2]" 1
15 1 4 DPR HB3 1 5 ASP H 4.500 2.900 6.100 3.114 2.279 3.830 0.621 12 1 "[ . 1 + . 2]" 1
16 1 4 DPR HD2 1 4 DPR HG2 3.500 2.300 4.700 2.304 1.998 2.509 0.302 4 0 "[ . 1 . 2]" 1
17 1 4 DPR HD2 1 4 DPR HG3 4.500 2.900 6.100 2.919 2.606 3.102 0.294 8 0 "[ . 1 . 2]" 1
18 1 4 DPR HD3 1 4 DPR HG2 4.500 2.900 6.100 2.749 2.521 3.068 0.379 18 0 "[ . 1 . 2]" 1
19 1 4 DPR HD3 1 4 DPR HG3 3.500 2.300 4.700 2.313 2.207 2.477 0.093 16 0 "[ . 1 . 2]" 1
20 1 5 ASP H 1 5 ASP HA 4.500 2.900 6.100 2.540 2.152 2.989 0.748 20 11 "[ . *******-**+]" 1
21 1 5 ASP H 1 6 VAL H 4.500 2.900 6.100 3.595 1.789 4.775 1.111 5 5 "[ *+- **1 . 2]" 1
22 1 5 ASP HA 1 6 VAL H 4.500 2.900 6.100 2.835 2.442 3.563 0.458 11 0 "[ . 1 . 2]" 1
23 1 6 VAL H 1 6 VAL HA 4.500 2.900 6.100 2.921 2.786 2.988 0.114 14 0 "[ . 1 . 2]" 1
24 1 6 VAL H 1 6 VAL HB 4.500 2.900 6.100 3.795 3.175 4.046 . 0 0 "[ . 1 . 2]" 1
25 1 6 VAL HA 1 6 VAL HB 4.500 2.900 6.100 2.551 2.386 2.972 0.514 4 2 "[ +. - 1 . 2]" 1
26 1 6 VAL HA 1 7 TYR H 3.500 2.300 4.700 3.142 2.345 3.577 . 0 0 "[ . 1 . 2]" 1
27 1 6 VAL HA 1 12 TYR HD2 4.500 2.900 6.100 4.237 2.768 5.444 0.132 4 0 "[ . 1 . 2]" 1
28 1 6 VAL HA 1 12 TYR QE 4.500 2.900 6.100 3.805 2.382 5.566 0.518 5 1 "[ + 1 . 2]" 1
29 1 6 VAL HB 1 7 TYR H 3.500 2.300 4.700 3.083 1.703 4.302 0.597 6 4 "[ * *+ - 1 . 2]" 1
30 1 6 VAL HB 1 12 TYR HD1 4.500 2.900 6.100 5.548 3.792 6.540 0.440 6 0 "[ . 1 . 2]" 1
31 1 6 VAL HB 1 12 TYR HD2 4.500 2.900 6.100 5.164 3.681 6.875 0.775 2 1 "[ + . 1 . 2]" 1
32 1 6 VAL HB 1 12 TYR QE 4.500 2.900 6.100 3.750 2.560 5.114 0.340 20 0 "[ . 1 . 2]" 1
33 1 7 TYR H 1 7 TYR HA 4.500 2.900 6.100 2.914 2.785 2.991 0.115 2 0 "[ . 1 . 2]" 1
34 1 7 TYR H 1 8 CYS H 4.500 2.900 6.100 4.519 4.286 4.713 . 0 0 "[ . 1 . 2]" 1
35 1 7 TYR HA 1 8 CYS H 3.500 2.300 4.700 2.176 1.976 2.377 0.324 4 0 "[ . 1 . 2]" 1
36 1 7 TYR HA 1 12 TYR HA 2.500 . 3.200 2.429 1.971 3.293 0.093 12 0 "[ . 1 . 2]" 1
37 1 8 CYS H 1 8 CYS HA 4.500 2.900 6.100 2.910 2.849 3.047 0.051 15 0 "[ . 1 . 2]" 1
38 1 8 CYS H 1 8 CYS HB2 4.500 2.900 6.100 3.397 3.125 3.760 . 0 0 "[ . 1 . 2]" 1
39 1 8 CYS H 1 8 CYS HB3 4.500 2.900 6.100 2.824 2.593 3.025 0.307 18 0 "[ . 1 . 2]" 1
40 1 8 CYS H 1 9 DPR HD2 4.500 2.900 6.100 4.609 4.172 4.996 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS H 1 11 LYS H 4.500 2.900 6.100 3.167 2.708 3.793 0.192 11 0 "[ . 1 . 2]" 1
42 1 9 DPR HA 1 9 DPR HB2 3.500 2.300 4.700 2.956 2.752 3.109 . 0 0 "[ . 1 . 2]" 1
43 1 9 DPR HA 1 9 DPR HB3 3.500 2.300 4.700 2.347 2.213 2.451 0.087 11 0 "[ . 1 . 2]" 1
44 1 9 DPR HB2 1 9 DPR HD2 4.500 2.900 6.100 3.198 2.469 4.190 0.431 12 0 "[ . 1 . 2]" 1
45 1 9 DPR HB2 1 9 DPR HD3 4.500 2.900 6.100 3.819 3.629 3.963 . 0 0 "[ . 1 . 2]" 1
46 1 9 DPR HB3 1 9 DPR HD2 4.500 2.900 6.100 3.878 3.705 4.055 . 0 0 "[ . 1 . 2]" 1
47 1 9 DPR HB3 1 9 DPR HD3 4.500 2.900 6.100 3.734 2.654 4.181 0.246 2 0 "[ . 1 . 2]" 1
48 1 11 LYS H 1 11 LYS HA 4.500 2.900 6.100 2.927 2.753 3.035 0.147 1 0 "[ . 1 . 2]" 1
49 1 11 LYS H 1 12 TYR H 4.500 2.900 6.100 4.432 4.182 4.660 . 0 0 "[ . 1 . 2]" 1
50 1 11 LYS HA 1 12 TYR H 3.500 2.300 4.700 2.374 2.156 2.717 0.144 9 0 "[ . 1 . 2]" 1
51 1 11 LYS HA 1 12 TYR HD1 4.500 2.900 6.100 4.046 3.453 4.726 . 0 0 "[ . 1 . 2]" 1
52 1 11 LYS HA 1 12 TYR QE 4.500 2.900 6.100 6.088 5.088 6.925 0.825 20 3 "[ - . 1 *. +]" 1
53 1 12 TYR H 1 12 TYR HA 4.500 2.900 6.100 2.873 2.663 3.003 0.237 14 0 "[ . 1 . 2]" 1
54 1 12 TYR H 1 12 TYR HB2 3.500 2.300 4.700 2.187 1.900 2.434 0.400 14 0 "[ . 1 . 2]" 1
55 1 12 TYR H 1 12 TYR HB3 3.500 2.300 4.700 3.304 2.955 3.741 . 0 0 "[ . 1 . 2]" 1
56 1 12 TYR H 1 12 TYR HD1 4.500 2.900 6.100 3.140 2.480 3.905 0.420 8 0 "[ . 1 . 2]" 1
57 1 12 TYR H 1 12 TYR HD2 4.500 2.900 6.100 5.231 5.060 5.381 . 0 0 "[ . 1 . 2]" 1
58 1 12 TYR H 1 12 TYR QE 4.500 2.900 6.100 5.390 4.713 6.010 . 0 0 "[ . 1 . 2]" 1
59 1 12 TYR HA 1 12 TYR HD1 4.500 2.900 6.100 2.940 2.401 3.455 0.499 3 0 "[ . 1 . 2]" 1
60 1 12 TYR HA 1 12 TYR HD2 3.500 2.300 4.700 3.780 3.318 4.045 . 0 0 "[ . 1 . 2]" 1
61 1 12 TYR HA 1 12 TYR QE 4.500 2.900 6.100 4.428 4.136 4.679 . 0 0 "[ . 1 . 2]" 1
62 1 12 TYR HB2 1 12 TYR HD1 4.500 2.900 6.100 2.671 2.444 2.938 0.456 13 0 "[ . 1 . 2]" 1
63 1 12 TYR HB2 1 12 TYR HD2 3.500 2.300 4.700 3.454 3.239 3.722 . 0 0 "[ . 1 . 2]" 1
64 1 12 TYR HB2 1 12 TYR QE 4.500 2.900 6.100 4.467 4.298 4.601 . 0 0 "[ . 1 . 2]" 1
65 1 12 TYR HB3 1 12 TYR HD1 4.500 2.900 6.100 3.718 3.603 3.846 . 0 0 "[ . 1 . 2]" 1
66 1 12 TYR HB3 1 12 TYR HD2 3.500 2.300 4.700 2.318 2.110 2.503 0.190 1 0 "[ . 1 . 2]" 1
67 1 12 TYR HB3 1 12 TYR QE 4.500 2.900 6.100 4.396 4.266 4.508 . 0 0 "[ . 1 . 2]" 1
68 1 14 DPR HA 1 14 DPR HB2 3.500 2.300 4.700 2.901 2.616 3.093 . 0 0 "[ . 1 . 2]" 1
69 1 14 DPR HA 1 14 DPR HG2 4.500 2.900 6.100 3.904 3.704 4.070 . 0 0 "[ . 1 . 2]" 1
70 1 14 DPR HA 1 14 DPR HG3 4.500 2.900 6.100 3.390 2.630 4.190 0.270 20 0 "[ . 1 . 2]" 1
71 1 14 DPR HB2 1 14 DPR HD2 4.500 2.900 6.100 3.389 2.683 4.163 0.217 11 0 "[ . 1 . 2]" 1
72 1 14 DPR HB2 1 14 DPR HD3 4.500 2.900 6.100 3.891 3.684 4.210 . 0 0 "[ . 1 . 2]" 1
73 1 14 DPR HB3 1 14 DPR HD2 4.500 2.900 6.100 3.878 3.660 4.024 . 0 0 "[ . 1 . 2]" 1
74 1 14 DPR HB3 1 14 DPR HD3 4.500 2.900 6.100 3.617 2.582 4.160 0.318 15 0 "[ . 1 . 2]" 1
75 1 14 DPR HD2 1 14 DPR HG2 3.500 2.300 4.700 2.344 2.132 2.508 0.168 14 0 "[ . 1 . 2]" 1
76 1 14 DPR HD2 1 14 DPR HG3 3.500 2.300 4.700 2.909 2.640 3.093 . 0 0 "[ . 1 . 2]" 1
77 1 14 DPR HD3 1 14 DPR HG2 3.500 2.300 4.700 2.819 2.616 3.103 . 0 0 "[ . 1 . 2]" 1
78 1 14 DPR HD3 1 14 DPR HG3 3.500 2.300 4.700 2.315 2.174 2.468 0.126 18 0 "[ . 1 . 2]" 1
stop_
save_
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