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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385482 |
1l2z   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1l2z
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 82
_Distance_constraint_stats_list.Viol_count 114
_Distance_constraint_stats_list.Viol_total 91.323
_Distance_constraint_stats_list.Viol_max 0.240
_Distance_constraint_stats_list.Viol_rms 0.0228
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.0534
_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 6 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 8 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 17 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 20 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 24 GLN 0.091 0.017 14 0 "[ . 1 .]"
1 28 TRP 1.120 0.111 12 0 "[ . 1 .]"
1 33 TYR 0.000 0.000 . 0 "[ . 1 .]"
2 3 ARG 0.277 0.062 1 0 "[ . 1 .]"
2 4 PRO 1.241 0.111 12 0 "[ . 1 .]"
2 5 PRO 0.759 0.111 12 0 "[ . 1 .]"
2 7 PRO 0.859 0.059 6 0 "[ . 1 .]"
2 8 GLY 0.421 0.059 6 0 "[ . 1 .]"
2 9 HIS 3.898 0.240 4 0 "[ . 1 .]"
2 10 ARG 1.296 0.154 11 0 "[ . 1 .]"
2 11 VAL 0.006 0.006 14 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 6 TYR QE 2 7 PRO QD 0.000 . 6.000 2.467 2.154 2.798 . 0 0 "[ . 1 .]" 1
2 1 6 TYR QE 2 7 PRO QG 0.000 . 6.000 2.613 2.298 2.994 . 0 0 "[ . 1 .]" 1
3 1 8 TRP HD1 2 8 GLY QA 0.000 . 4.000 2.783 1.941 3.483 . 0 0 "[ . 1 .]" 1
4 1 8 TRP HE1 2 8 GLY HA2 0.000 . 5.000 3.695 3.580 3.972 . 0 0 "[ . 1 .]" 1
5 1 8 TRP HE1 2 8 GLY HA3 0.000 . 5.000 1.994 1.923 2.251 . 0 0 "[ . 1 .]" 1
6 1 8 TRP HE3 2 10 ARG QD 0.000 . 6.000 5.125 4.678 5.387 . 0 0 "[ . 1 .]" 1
7 1 17 TYR QR 2 8 GLY H 0.000 . 4.000 2.990 2.882 3.342 . 0 0 "[ . 1 .]" 1
8 1 17 TYR QD 2 7 PRO HA 0.000 . 6.000 5.009 4.940 5.144 . 0 0 "[ . 1 .]" 1
9 1 17 TYR QD 2 7 PRO HB2 0.000 . 4.000 2.899 2.829 3.070 . 0 0 "[ . 1 .]" 1
10 1 17 TYR QD 2 7 PRO HB3 0.000 . 4.000 3.523 3.293 3.848 . 0 0 "[ . 1 .]" 1
11 1 17 TYR QD 2 7 PRO HG2 0.000 . 5.000 3.133 2.747 3.305 . 0 0 "[ . 1 .]" 1
12 1 17 TYR QD 2 7 PRO HG3 0.000 . 5.000 3.159 2.846 3.320 . 0 0 "[ . 1 .]" 1
13 1 17 TYR QE 2 7 PRO HB2 0.000 . 4.000 3.114 2.934 3.202 . 0 0 "[ . 1 .]" 1
14 1 17 TYR QE 2 7 PRO HB3 0.000 . 4.000 3.738 3.519 3.910 . 0 0 "[ . 1 .]" 1
15 1 17 TYR QE 2 7 PRO HG2 0.000 . 6.000 4.479 3.984 4.681 . 0 0 "[ . 1 .]" 1
16 1 17 TYR QE 2 7 PRO HG3 0.000 . 6.000 4.593 4.340 4.776 . 0 0 "[ . 1 .]" 1
17 1 17 TYR QE 2 8 GLY HA2 0.000 . 5.000 2.199 1.993 2.930 . 0 0 "[ . 1 .]" 1
18 1 17 TYR QE 2 8 GLY HA3 0.000 . 5.000 2.617 2.080 3.263 . 0 0 "[ . 1 .]" 1
19 1 20 PHE QE 2 7 PRO QB 0.000 . 6.000 4.441 4.360 4.498 . 0 0 "[ . 1 .]" 1
20 1 20 PHE QE 2 7 PRO HD2 0.000 . 5.000 3.014 2.751 3.233 . 0 0 "[ . 1 .]" 1
21 1 20 PHE QE 2 7 PRO HD3 0.000 . 5.000 3.237 3.158 3.303 . 0 0 "[ . 1 .]" 1
22 1 20 PHE QE 2 7 PRO HG2 0.000 . 4.000 3.293 3.084 3.578 . 0 0 "[ . 1 .]" 1
23 1 20 PHE QE 2 7 PRO HG3 0.000 . 4.000 3.091 2.952 3.278 . 0 0 "[ . 1 .]" 1
24 1 24 GLN HE21 1 28 TRP HE1 0.000 . 4.000 3.852 3.725 3.977 . 0 0 "[ . 1 .]" 1
25 1 24 GLN HE22 1 28 TRP HE1 0.000 . 5.000 4.996 4.889 5.017 0.017 14 0 "[ . 1 .]" 1
26 1 28 TRP HE1 2 3 ARG QD 0.000 . 4.000 3.068 2.185 3.528 . 0 0 "[ . 1 .]" 1
27 1 28 TRP HE1 2 3 ARG QG 0.000 . 4.000 2.355 1.897 3.139 . 0 0 "[ . 1 .]" 1
28 1 28 TRP HE1 2 4 PRO HA 0.000 . 5.000 5.009 4.936 5.031 0.031 8 0 "[ . 1 .]" 1
29 1 28 TRP HE1 2 4 PRO HD2 0.000 . 5.000 3.570 2.678 4.207 . 0 0 "[ . 1 .]" 1
30 1 28 TRP HE1 2 4 PRO HD3 0.000 . 5.000 4.835 4.278 5.111 0.111 12 0 "[ . 1 .]" 1
31 1 28 TRP HH2 2 7 PRO HD2 0.000 . 6.000 4.772 4.496 5.057 . 0 0 "[ . 1 .]" 1
32 1 28 TRP HH2 2 7 PRO HD3 0.000 . 6.000 4.424 4.136 4.685 . 0 0 "[ . 1 .]" 1
33 1 28 TRP HZ3 2 7 PRO HD2 0.000 . 5.000 4.617 4.409 4.759 . 0 0 "[ . 1 .]" 1
34 1 28 TRP HZ3 2 7 PRO HD3 0.000 . 5.000 5.029 5.007 5.041 0.041 11 0 "[ . 1 .]" 1
35 1 33 TYR QE 2 3 ARG QD 0.000 . 7.000 3.582 2.239 5.170 . 0 0 "[ . 1 .]" 1
36 1 33 TYR QE 2 3 ARG QG 0.000 . 7.000 3.791 2.633 5.139 . 0 0 "[ . 1 .]" 1
37 2 3 ARG H 2 3 ARG QD 0.000 . 6.000 4.217 2.044 5.285 . 0 0 "[ . 1 .]" 1
38 2 3 ARG H 2 3 ARG QG 0.000 . 5.000 3.744 2.658 4.458 . 0 0 "[ . 1 .]" 1
39 2 3 ARG HA 2 4 PRO QB 0.000 . 6.000 4.506 4.451 4.591 . 0 0 "[ . 1 .]" 1
40 2 3 ARG HA 2 4 PRO HD2 0.000 . 2.500 2.494 2.390 2.562 0.062 1 0 "[ . 1 .]" 1
41 2 3 ARG HA 2 4 PRO HD3 0.000 . 2.500 2.133 1.930 2.329 . 0 0 "[ . 1 .]" 1
42 2 3 ARG HA 2 4 PRO HG2 0.000 . 5.000 4.536 4.482 4.624 . 0 0 "[ . 1 .]" 1
43 2 3 ARG HA 2 4 PRO HG3 0.000 . 5.000 4.360 4.171 4.535 . 0 0 "[ . 1 .]" 1
44 2 3 ARG QB 2 4 PRO QD 0.000 . 4.000 2.835 1.914 3.349 . 0 0 "[ . 1 .]" 1
45 2 3 ARG QG 2 4 PRO QD 0.000 . 4.000 2.273 1.847 3.009 . 0 0 "[ . 1 .]" 1
46 2 4 PRO HA 2 5 PRO HD2 0.000 . 3.000 3.025 3.015 3.059 0.059 1 0 "[ . 1 .]" 1
47 2 4 PRO HA 2 5 PRO HD3 0.000 . 3.000 2.146 1.961 2.216 . 0 0 "[ . 1 .]" 1
48 2 4 PRO QB 2 5 PRO HD2 0.000 . 3.000 1.971 1.869 2.280 . 0 0 "[ . 1 .]" 1
49 2 4 PRO QB 2 5 PRO HD3 0.000 . 3.000 2.785 2.771 2.806 . 0 0 "[ . 1 .]" 1
50 2 5 PRO QB 2 9 HIS HD1 0.000 . 6.000 4.709 3.959 5.132 . 0 0 "[ . 1 .]" 1
51 2 5 PRO QG 2 9 HIS HD1 0.000 . 6.000 5.131 4.369 5.362 . 0 0 "[ . 1 .]" 1
52 2 7 PRO HA 2 8 GLY H 0.000 . 2.500 2.528 2.508 2.559 0.059 6 0 "[ . 1 .]" 1
53 2 7 PRO HA 2 8 GLY HA2 0.000 . 6.000 4.660 4.643 4.680 . 0 0 "[ . 1 .]" 1
54 2 7 PRO HA 2 8 GLY HA3 0.000 . 6.000 4.588 4.564 4.614 . 0 0 "[ . 1 .]" 1
55 2 7 PRO HA 2 9 HIS HD1 0.000 . 6.000 4.705 4.423 5.525 . 0 0 "[ . 1 .]" 1
56 2 7 PRO QB 2 8 GLY HA2 0.000 . 6.000 3.879 3.816 3.931 . 0 0 "[ . 1 .]" 1
57 2 7 PRO QB 2 8 GLY HA3 0.000 . 6.000 3.792 3.727 3.856 . 0 0 "[ . 1 .]" 1
58 2 7 PRO HB2 2 8 GLY H 0.000 . 4.000 2.299 2.201 2.382 . 0 0 "[ . 1 .]" 1
59 2 7 PRO HB3 2 8 GLY H 0.000 . 4.000 3.172 3.059 3.262 . 0 0 "[ . 1 .]" 1
60 2 7 PRO QG 2 8 GLY H 0.000 . 6.000 4.003 3.954 4.042 . 0 0 "[ . 1 .]" 1
61 2 7 PRO QG 2 8 GLY HA2 0.000 . 6.000 5.298 5.265 5.338 . 0 0 "[ . 1 .]" 1
62 2 7 PRO QG 2 8 GLY HA3 0.000 . 6.000 4.605 4.529 4.698 . 0 0 "[ . 1 .]" 1
63 2 8 GLY H 2 8 GLY HA2 0.000 . 3.000 2.306 2.294 2.321 . 0 0 "[ . 1 .]" 1
64 2 8 GLY H 2 8 GLY HA3 0.000 . 3.000 2.865 2.843 2.889 . 0 0 "[ . 1 .]" 1
65 2 8 GLY H 2 9 HIS H 0.000 . 5.000 3.885 3.719 4.466 . 0 0 "[ . 1 .]" 1
66 2 8 GLY QA 2 9 HIS HD1 0.000 . 6.000 5.419 5.390 5.459 . 0 0 "[ . 1 .]" 1
67 2 8 GLY HA2 2 9 HIS H 0.000 . 5.000 3.526 3.275 3.558 . 0 0 "[ . 1 .]" 1
68 2 8 GLY HA3 2 9 HIS H 0.000 . 5.000 2.412 2.139 2.509 . 0 0 "[ . 1 .]" 1
69 2 9 HIS H 2 9 HIS HB2 0.000 . 4.000 3.868 3.602 3.893 . 0 0 "[ . 1 .]" 1
70 2 9 HIS H 2 9 HIS HB3 0.000 . 4.000 2.906 2.867 3.156 . 0 0 "[ . 1 .]" 1
71 2 9 HIS H 2 10 ARG H 0.000 . 5.000 4.587 3.848 4.650 . 0 0 "[ . 1 .]" 1
72 2 9 HIS HA 2 10 ARG H 0.000 . 3.000 2.719 2.142 2.790 . 0 0 "[ . 1 .]" 1
73 2 9 HIS HB2 2 9 HIS HD1 0.000 . 3.000 3.173 3.159 3.240 0.240 4 0 "[ . 1 .]" 1
74 2 9 HIS HB2 2 10 ARG H 0.000 . 5.000 2.130 1.976 3.879 . 0 0 "[ . 1 .]" 1
75 2 9 HIS HB3 2 9 HIS HD1 0.000 . 3.000 2.466 2.414 2.474 . 0 0 "[ . 1 .]" 1
76 2 9 HIS HB3 2 10 ARG H 0.000 . 5.000 3.576 3.487 4.544 . 0 0 "[ . 1 .]" 1
77 2 9 HIS HD1 2 10 ARG HA 0.000 . 6.000 6.086 6.012 6.154 0.154 11 0 "[ . 1 .]" 1
78 2 9 HIS HD1 2 11 VAL QG 0.000 . 7.000 4.562 3.803 4.991 . 0 0 "[ . 1 .]" 1
79 2 9 HIS HD2 2 11 VAL HA 0.000 . 6.000 5.527 4.892 6.006 0.006 14 0 "[ . 1 .]" 1
80 2 9 HIS HD2 2 11 VAL QG 0.000 . 5.000 3.449 2.266 3.692 . 0 0 "[ . 1 .]" 1
81 2 10 ARG H 2 10 ARG QG 0.000 . 5.000 2.940 2.339 4.147 . 0 0 "[ . 1 .]" 1
82 2 10 ARG HA 2 11 VAL H 0.000 . 2.500 2.210 2.136 2.387 . 0 0 "[ . 1 .]" 1
stop_
save_
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