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 |
|
|
620709 |
2ndc   |
26055 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ndc
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 84
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 26.851
_Distance_constraint_stats_list.Viol_max 0.169
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0655
_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 GLY 0.558 0.124 10 0 "[ . 1]"
1 3 LEU 0.120 0.050 3 0 "[ . 1]"
1 4 ARG 0.233 0.111 8 0 "[ . 1]"
1 5 SER 0.000 0.000 . 0 "[ . 1]"
1 6 LEU 0.111 0.111 8 0 "[ . 1]"
1 7 GLY 0.000 0.000 . 0 "[ . 1]"
1 8 ARG 0.000 0.000 . 0 "[ . 1]"
1 9 LYS 0.577 0.124 10 0 "[ . 1]"
1 10 ILE 0.071 0.048 3 0 "[ . 1]"
1 11 LEU 0.000 0.000 . 0 "[ . 1]"
1 12 ARG 0.023 0.021 3 0 "[ . 1]"
1 13 ALA 0.872 0.169 5 0 "[ . 1]"
1 14 TRP 0.634 0.149 1 0 "[ . 1]"
1 15 LYS 1.010 0.169 5 0 "[ . 1]"
1 16 LYS 0.457 0.134 8 0 "[ . 1]"
1 17 TYR 0.333 0.138 7 0 "[ . 1]"
1 18 GLY 0.372 0.138 7 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 GLY H 1 4 ARG H 6.500 . 6.500 4.928 3.976 6.502 0.002 10 0 "[ . 1]" 1
2 1 2 GLY H 1 5 SER H 6.500 . 6.500 3.574 2.685 5.546 . 0 0 "[ . 1]" 1
3 1 2 GLY H 1 6 LEU HA 6.500 . 6.500 5.299 3.975 5.927 . 0 0 "[ . 1]" 1
4 1 2 GLY H 1 9 LYS HA 6.500 . 6.500 6.553 6.487 6.624 0.124 10 0 "[ . 1]" 1
5 1 2 GLY QA 1 4 ARG H 6.500 . 6.500 4.016 3.063 4.690 . 0 0 "[ . 1]" 1
6 1 2 GLY QA 1 5 SER H 6.500 . 6.500 3.733 2.864 4.141 . 0 0 "[ . 1]" 1
7 1 3 LEU QB 1 4 ARG H 5.500 . 5.500 2.533 2.045 3.744 . 0 0 "[ . 1]" 1
8 1 3 LEU QD 1 4 ARG HE 6.500 . 6.500 4.545 2.788 5.829 . 0 0 "[ . 1]" 1
9 1 3 LEU MD1 1 4 ARG HE 6.500 . 6.500 5.006 2.816 6.535 0.035 3 0 "[ . 1]" 1
10 1 3 LEU MD2 1 4 ARG HE 6.500 . 6.500 5.593 4.464 6.550 0.050 3 0 "[ . 1]" 1
11 1 4 ARG HA 1 4 ARG HE 6.500 . 6.500 4.121 3.795 4.564 . 0 0 "[ . 1]" 1
12 1 4 ARG QD 1 6 LEU H 6.500 . 6.500 5.160 4.248 6.611 0.111 8 0 "[ . 1]" 1
13 1 5 SER H 1 6 LEU H 6.500 . 6.500 2.445 2.381 2.527 . 0 0 "[ . 1]" 1
14 1 5 SER HA 1 7 GLY H 6.500 . 6.500 4.193 3.893 4.464 . 0 0 "[ . 1]" 1
15 1 5 SER HA 1 8 ARG QB 6.500 . 6.500 3.571 3.159 4.321 . 0 0 "[ . 1]" 1
16 1 6 LEU H 1 7 GLY H 6.500 . 6.500 3.123 2.976 3.210 . 0 0 "[ . 1]" 1
17 1 6 LEU H 1 9 LYS H 6.500 . 6.500 4.550 4.401 4.697 . 0 0 "[ . 1]" 1
18 1 6 LEU HA 1 9 LYS H 6.500 . 6.500 3.367 3.109 3.567 . 0 0 "[ . 1]" 1
19 1 7 GLY H 1 9 LYS H 6.500 . 6.500 3.914 3.839 4.027 . 0 0 "[ . 1]" 1
20 1 8 ARG H 1 9 LYS H 6.500 . 6.500 2.330 2.198 2.513 . 0 0 "[ . 1]" 1
21 1 8 ARG H 1 11 LEU H 6.500 . 6.500 4.878 4.403 5.259 . 0 0 "[ . 1]" 1
22 1 8 ARG HA 1 8 ARG HE 6.500 . 6.500 4.258 1.707 5.167 . 0 0 "[ . 1]" 1
23 1 8 ARG HA 1 11 LEU H 6.500 . 6.500 3.160 2.603 3.504 . 0 0 "[ . 1]" 1
24 1 9 LYS HA 1 12 ARG QB 6.500 . 6.500 4.327 3.075 5.072 . 0 0 "[ . 1]" 1
25 1 9 LYS QB 1 10 ILE MD 6.500 . 6.500 3.497 3.020 3.756 . 0 0 "[ . 1]" 1
26 1 9 LYS QB 1 10 ILE QG 6.500 . 6.500 3.284 3.097 3.408 . 0 0 "[ . 1]" 1
27 1 9 LYS QG 1 10 ILE MD 5.500 . 5.500 3.437 2.891 3.696 . 0 0 "[ . 1]" 1
28 1 9 LYS QG 1 12 ARG QD 6.500 . 6.500 3.535 2.707 4.100 . 0 0 "[ . 1]" 1
29 1 9 LYS HG2 1 12 ARG QG 6.500 . 6.500 4.208 3.730 5.826 . 0 0 "[ . 1]" 1
30 1 9 LYS HG3 1 12 ARG QG 5.500 . 5.500 4.302 3.925 5.521 0.021 3 0 "[ . 1]" 1
31 1 10 ILE H 1 11 LEU H 6.500 . 6.500 2.471 2.272 2.542 . 0 0 "[ . 1]" 1
32 1 10 ILE HA 1 13 ALA H 6.500 . 6.500 3.630 3.151 3.866 . 0 0 "[ . 1]" 1
33 1 10 ILE HA 1 13 ALA MB 6.500 . 6.500 5.029 4.374 5.537 . 0 0 "[ . 1]" 1
34 1 10 ILE HA 1 14 TRP H 6.500 . 6.500 4.807 4.498 6.021 . 0 0 "[ . 1]" 1
35 1 10 ILE HA 1 14 TRP HZ2 6.500 . 6.500 3.777 2.560 6.329 . 0 0 "[ . 1]" 1
36 1 10 ILE HB 1 11 LEU H 6.500 . 6.500 2.901 2.693 3.181 . 0 0 "[ . 1]" 1
37 1 10 ILE MD 1 12 ARG QG 6.500 . 6.500 5.213 4.789 6.503 0.003 3 0 "[ . 1]" 1
38 1 10 ILE MD 1 14 TRP HH2 6.500 . 6.500 2.765 1.893 5.446 . 0 0 "[ . 1]" 1
39 1 10 ILE MD 1 16 LYS HA 6.500 . 6.500 5.604 3.882 6.519 0.019 8 0 "[ . 1]" 1
40 1 10 ILE MD 1 16 LYS QE 6.500 . 6.500 6.161 4.354 6.548 0.048 3 0 "[ . 1]" 1
41 1 12 ARG QG 1 14 TRP HA 6.500 . 6.500 3.991 3.028 4.827 . 0 0 "[ . 1]" 1
42 1 13 ALA HA 1 14 TRP HZ2 6.500 . 6.500 5.805 5.436 6.649 0.149 1 0 "[ . 1]" 1
43 1 13 ALA HA 1 14 TRP HZ3 6.500 . 6.500 4.949 2.928 5.787 . 0 0 "[ . 1]" 1
44 1 13 ALA HA 1 15 LYS H 6.500 . 6.500 4.112 3.507 4.438 . 0 0 "[ . 1]" 1
45 1 13 ALA HA 1 15 LYS QD 6.500 . 6.500 6.307 5.481 6.669 0.169 5 0 "[ . 1]" 1
46 1 13 ALA HA 1 16 LYS H 6.500 . 6.500 3.118 2.867 3.316 . 0 0 "[ . 1]" 1
47 1 13 ALA HA 1 16 LYS QD 6.500 . 6.500 3.302 2.960 4.142 . 0 0 "[ . 1]" 1
48 1 13 ALA MB 1 17 TYR QE 6.500 . 6.500 5.162 2.402 6.287 . 0 0 "[ . 1]" 1
49 1 14 TRP H 1 15 LYS H 6.500 . 6.500 2.938 2.676 3.151 . 0 0 "[ . 1]" 1
50 1 14 TRP H 1 16 LYS H 6.500 . 6.500 3.254 2.933 3.507 . 0 0 "[ . 1]" 1
51 1 14 TRP QB 1 15 LYS H 6.500 . 6.500 2.393 1.949 3.461 . 0 0 "[ . 1]" 1
52 1 14 TRP QB 1 16 LYS H 6.500 . 6.500 4.088 3.667 4.866 . 0 0 "[ . 1]" 1
53 1 14 TRP HD1 1 15 LYS H 6.500 . 6.500 4.891 3.996 5.202 . 0 0 "[ . 1]" 1
54 1 14 TRP HH2 1 17 TYR H 6.500 . 6.500 4.306 2.863 5.328 . 0 0 "[ . 1]" 1
55 1 14 TRP HZ2 1 15 LYS H 6.500 . 6.500 5.840 4.743 6.307 . 0 0 "[ . 1]" 1
56 1 14 TRP HZ2 1 16 LYS H 6.500 . 6.500 6.222 5.009 6.634 0.134 8 0 "[ . 1]" 1
57 1 14 TRP HZ3 1 15 LYS QD 6.500 . 6.500 3.395 2.205 5.895 . 0 0 "[ . 1]" 1
58 1 14 TRP HZ3 1 15 LYS QE 6.500 . 6.500 4.705 2.555 6.607 0.107 1 0 "[ . 1]" 1
59 1 15 LYS H 1 15 LYS HE2 6.500 . 6.500 5.067 4.138 5.586 . 0 0 "[ . 1]" 1
60 1 15 LYS H 1 15 LYS HE3 6.500 . 6.500 5.042 4.262 5.638 . 0 0 "[ . 1]" 1
61 1 15 LYS H 1 16 LYS H 6.500 . 6.500 1.992 1.795 2.274 . 0 0 "[ . 1]" 1
62 1 15 LYS HA 1 15 LYS HE2 6.500 . 6.500 4.964 4.172 6.091 . 0 0 "[ . 1]" 1
63 1 15 LYS HA 1 15 LYS HE3 6.500 . 6.500 5.402 4.094 6.312 . 0 0 "[ . 1]" 1
64 1 15 LYS HA 1 16 LYS QB 6.500 . 6.500 3.968 3.753 4.075 . 0 0 "[ . 1]" 1
65 1 15 LYS HA 1 17 TYR H 6.500 . 6.500 5.137 4.297 5.901 . 0 0 "[ . 1]" 1
66 1 15 LYS HA 1 18 GLY H 6.500 . 6.500 5.663 4.677 6.614 0.114 1 0 "[ . 1]" 1
67 1 15 LYS QB 1 16 LYS H 6.500 . 6.500 3.736 3.174 3.953 . 0 0 "[ . 1]" 1
68 1 15 LYS QD 1 16 LYS HA 6.500 . 6.500 4.802 3.981 6.582 0.082 8 0 "[ . 1]" 1
69 1 15 LYS QD 1 17 TYR H 6.500 . 6.500 2.907 2.263 4.190 . 0 0 "[ . 1]" 1
70 1 15 LYS QD 1 17 TYR QD 6.500 . 6.500 4.899 3.997 5.431 . 0 0 "[ . 1]" 1
71 1 16 LYS H 1 17 TYR H 6.500 . 6.500 2.880 2.410 3.158 . 0 0 "[ . 1]" 1
72 1 16 LYS H 1 17 TYR QD 6.500 . 6.500 5.102 4.530 5.458 . 0 0 "[ . 1]" 1
73 1 16 LYS H 1 17 TYR QE 6.500 . 6.500 6.147 4.778 6.557 0.057 1 0 "[ . 1]" 1
74 1 16 LYS HA 1 17 TYR QE 6.500 . 6.500 4.507 3.570 5.342 . 0 0 "[ . 1]" 1
75 1 16 LYS QB 1 17 TYR H 6.500 . 6.500 3.946 3.700 4.040 . 0 0 "[ . 1]" 1
76 1 16 LYS QD 1 17 TYR QE 6.500 . 6.500 3.631 2.893 5.339 . 0 0 "[ . 1]" 1
77 1 16 LYS QE 1 17 TYR QD 6.500 . 6.500 3.399 2.263 5.306 . 0 0 "[ . 1]" 1
78 1 16 LYS QE 1 17 TYR QE 6.500 . 6.500 3.669 1.906 6.497 . 0 0 "[ . 1]" 1
79 1 17 TYR H 1 17 TYR QE 6.500 . 6.500 4.846 4.515 5.353 . 0 0 "[ . 1]" 1
80 1 17 TYR H 1 18 GLY H 6.500 . 6.500 3.329 2.524 3.920 . 0 0 "[ . 1]" 1
81 1 17 TYR HB2 1 18 GLY H 6.500 . 6.500 3.460 1.922 4.512 . 0 0 "[ . 1]" 1
82 1 17 TYR HB3 1 18 GLY H 6.500 . 6.500 3.802 2.800 4.644 . 0 0 "[ . 1]" 1
83 1 17 TYR QD 1 18 GLY H 6.500 . 6.500 4.358 3.682 4.861 . 0 0 "[ . 1]" 1
84 1 17 TYR QE 1 18 GLY H 6.500 . 6.500 6.232 5.812 6.638 0.138 7 0 "[ . 1]" 1
stop_
save_
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