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 |
|
|
541638 |
2ls4   |
18410 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ls4
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 118
_Distance_constraint_stats_list.Viol_count 64
_Distance_constraint_stats_list.Viol_total 102.460
_Distance_constraint_stats_list.Viol_max 0.943
_Distance_constraint_stats_list.Viol_rms 0.0368
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0800
_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 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASN 0.001 0.000 14 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 3 0 "[ . 1 . 2]"
1 4 TYR 0.341 0.328 12 0 "[ . 1 . 2]"
1 5 LEU 0.035 0.012 4 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.001 0.001 2 0 "[ . 1 . 2]"
1 9 VAL 0.000 0.000 11 0 "[ . 1 . 2]"
1 10 ALA 0.001 0.001 2 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 9 0 "[ . 1 . 2]"
1 13 ALA 0.006 0.003 11 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 THR 0.006 0.003 11 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 TYR 0.861 0.469 11 0 "[ . 1 . 2]"
1 18 PHE 3.497 0.943 1 2 "[+ . 1 . * 2]"
1 19 LEU 1.828 0.943 1 2 "[+ . 1 . - 2]"
1 20 PHE 0.588 0.586 1 1 "[+ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 TRP 0.258 0.025 18 0 "[ . 1 . 2]"
1 23 LYS 0.256 0.025 18 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 TYR HA 1 1 TYR HD1 . . 3.910 3.064 2.130 3.904 . 0 0 "[ . 1 . 2]" 1
2 1 1 TYR HA 1 2 ASN H . . 3.250 2.317 2.187 2.587 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN H 1 3 GLY H . . 4.370 3.858 3.063 4.370 0.000 3 0 "[ . 1 . 2]" 1
4 1 2 ASN HA 1 3 GLY H . . 3.400 2.448 2.256 2.642 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN HA 1 4 TYR H . . 3.860 3.840 3.739 3.860 0.000 14 0 "[ . 1 . 2]" 1
6 1 3 GLY H 1 4 TYR H . . 3.690 2.952 1.902 3.458 . 0 0 "[ . 1 . 2]" 1
7 1 4 TYR H 1 4 TYR HB3 . . 3.630 3.266 2.104 3.640 0.010 2 0 "[ . 1 . 2]" 1
8 1 4 TYR HA 1 4 TYR HD1 . . 4.050 3.179 2.202 4.378 0.328 12 0 "[ . 1 . 2]" 1
9 1 4 TYR HA 1 5 LEU QD . . 6.340 4.604 3.237 5.373 . 0 0 "[ . 1 . 2]" 1
10 1 4 TYR HA 1 7 ILE H . . 4.520 3.811 3.187 4.520 . 0 0 "[ . 1 . 2]" 1
11 1 4 TYR HA 1 7 ILE HB . . 4.420 3.360 2.220 4.417 . 0 0 "[ . 1 . 2]" 1
12 1 4 TYR HA 1 7 ILE MD . . 4.760 3.215 1.922 4.744 . 0 0 "[ . 1 . 2]" 1
13 1 5 LEU H 1 5 LEU MD1 . . 4.550 3.703 2.649 4.422 . 0 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 5 LEU QD . . 4.010 3.459 2.630 3.859 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 5 LEU MD2 . . 4.550 4.321 3.496 4.546 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 5 LEU HG . . 3.470 3.241 2.024 3.471 0.001 13 0 "[ . 1 . 2]" 1
17 1 5 LEU H 1 7 ILE H . . 3.380 3.047 2.321 3.379 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU HA 1 5 LEU MD1 . . 3.820 3.729 3.586 3.832 0.012 4 0 "[ . 1 . 2]" 1
19 1 5 LEU HA 1 5 LEU MD2 . . 3.820 2.846 2.165 3.829 0.009 4 0 "[ . 1 . 2]" 1
20 1 5 LEU HA 1 5 LEU HG . . 3.720 2.511 2.171 3.575 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU QD 1 6 CYS H . . 6.220 3.631 2.276 4.215 . 0 0 "[ . 1 . 2]" 1
22 1 6 CYS H 1 7 ILE H . . 3.330 2.505 1.930 2.826 . 0 0 "[ . 1 . 2]" 1
23 1 6 CYS HA 1 9 VAL H . . 3.910 3.608 3.152 3.892 . 0 0 "[ . 1 . 2]" 1
24 1 6 CYS HA 1 9 VAL HB . . 4.080 2.839 2.041 3.387 . 0 0 "[ . 1 . 2]" 1
25 1 6 CYS HA 1 9 VAL QG . . 5.490 3.165 2.475 3.617 . 0 0 "[ . 1 . 2]" 1
26 1 7 ILE H 1 7 ILE HB . . 3.430 2.370 2.148 2.524 . 0 0 "[ . 1 . 2]" 1
27 1 7 ILE H 1 7 ILE MD . . 4.540 3.140 1.899 4.141 . 0 0 "[ . 1 . 2]" 1
28 1 7 ILE H 1 7 ILE HG13 . . 4.170 2.958 1.975 4.115 . 0 0 "[ . 1 . 2]" 1
29 1 7 ILE H 1 7 ILE MG . . 4.010 3.699 3.585 3.746 . 0 0 "[ . 1 . 2]" 1
30 1 7 ILE HA 1 7 ILE MD . . 4.240 3.209 1.953 3.866 . 0 0 "[ . 1 . 2]" 1
31 1 7 ILE HA 1 7 ILE HG13 . . 4.060 2.883 2.231 3.697 . 0 0 "[ . 1 . 2]" 1
32 1 7 ILE HA 1 7 ILE MG . . 3.480 2.487 2.414 2.603 . 0 0 "[ . 1 . 2]" 1
33 1 7 ILE HA 1 10 ALA H . . 4.000 3.547 3.045 3.985 . 0 0 "[ . 1 . 2]" 1
34 1 7 ILE HA 1 10 ALA MB . . 3.580 2.476 1.978 3.026 . 0 0 "[ . 1 . 2]" 1
35 1 7 ILE HA 1 11 ALA H . . 4.670 3.970 3.417 4.669 . 0 0 "[ . 1 . 2]" 1
36 1 7 ILE HB 1 7 ILE MD . . 3.620 2.438 1.976 3.213 . 0 0 "[ . 1 . 2]" 1
37 1 7 ILE HB 1 8 ALA H . . 3.710 2.549 2.385 2.909 . 0 0 "[ . 1 . 2]" 1
38 1 7 ILE MG 1 11 ALA H . . 4.780 3.884 3.268 4.556 . 0 0 "[ . 1 . 2]" 1
39 1 8 ALA H 1 8 ALA MB . . 3.140 2.061 1.941 2.168 . 0 0 "[ . 1 . 2]" 1
40 1 8 ALA H 1 9 VAL H . . 3.640 2.817 2.527 3.136 . 0 0 "[ . 1 . 2]" 1
41 1 8 ALA H 1 10 ALA H . . 4.110 4.067 3.989 4.111 0.001 2 0 "[ . 1 . 2]" 1
42 1 8 ALA HA 1 11 ALA H . . 4.280 3.596 3.156 3.925 . 0 0 "[ . 1 . 2]" 1
43 1 8 ALA MB 1 9 VAL H . . 3.580 2.420 2.047 2.669 . 0 0 "[ . 1 . 2]" 1
44 1 9 VAL H 1 9 VAL HB . . 3.480 2.391 2.314 2.486 . 0 0 "[ . 1 . 2]" 1
45 1 9 VAL H 1 9 VAL MG1 . . 4.220 3.696 3.683 3.712 . 0 0 "[ . 1 . 2]" 1
46 1 9 VAL H 1 9 VAL QG . . 3.510 2.105 1.932 2.305 . 0 0 "[ . 1 . 2]" 1
47 1 9 VAL H 1 9 VAL MG2 . . 4.220 2.118 1.939 2.329 . 0 0 "[ . 1 . 2]" 1
48 1 9 VAL H 1 10 ALA H . . 3.460 2.798 2.595 3.013 . 0 0 "[ . 1 . 2]" 1
49 1 9 VAL H 1 11 ALA H . . 4.690 4.591 4.250 4.689 . 0 0 "[ . 1 . 2]" 1
50 1 9 VAL HA 1 9 VAL MG1 . . 3.610 2.480 2.412 2.524 . 0 0 "[ . 1 . 2]" 1
51 1 9 VAL HA 1 9 VAL QG . . 2.940 2.136 2.040 2.184 . 0 0 "[ . 1 . 2]" 1
52 1 9 VAL HA 1 9 VAL MG2 . . 3.610 2.333 2.194 2.417 . 0 0 "[ . 1 . 2]" 1
53 1 9 VAL HA 1 12 GLY H . . 4.330 3.410 3.069 3.703 . 0 0 "[ . 1 . 2]" 1
54 1 9 VAL HA 1 13 ALA H . . 4.850 3.933 3.453 4.783 . 0 0 "[ . 1 . 2]" 1
55 1 9 VAL HA 1 13 ALA MB . . 4.020 4.008 3.929 4.020 0.000 11 0 "[ . 1 . 2]" 1
56 1 9 VAL HB 1 10 ALA H . . 3.670 2.652 2.516 2.826 . 0 0 "[ . 1 . 2]" 1
57 1 9 VAL QG 1 13 ALA H . . 6.570 3.809 3.405 4.329 . 0 0 "[ . 1 . 2]" 1
58 1 9 VAL MG1 1 10 ALA H . . 4.200 3.404 3.238 3.612 . 0 0 "[ . 1 . 2]" 1
59 1 9 VAL MG2 1 10 ALA H . . 4.200 3.939 3.871 4.010 . 0 0 "[ . 1 . 2]" 1
60 1 10 ALA H 1 10 ALA MB . . 3.140 2.043 1.932 2.160 . 0 0 "[ . 1 . 2]" 1
61 1 10 ALA H 1 11 ALA H . . 3.620 2.925 2.724 3.092 . 0 0 "[ . 1 . 2]" 1
62 1 10 ALA HA 1 12 GLY H . . 4.530 4.423 3.709 4.529 . 0 0 "[ . 1 . 2]" 1
63 1 10 ALA HA 1 13 ALA H . . 4.100 3.536 3.302 3.853 . 0 0 "[ . 1 . 2]" 1
64 1 11 ALA H 1 11 ALA MB . . 3.120 2.085 1.933 2.244 . 0 0 "[ . 1 . 2]" 1
65 1 11 ALA H 1 12 GLY H . . 3.690 2.739 2.580 2.960 . 0 0 "[ . 1 . 2]" 1
66 1 11 ALA H 1 13 ALA H . . 4.450 4.203 3.692 4.448 . 0 0 "[ . 1 . 2]" 1
67 1 11 ALA HA 1 14 GLY H . . 3.700 3.560 3.290 3.696 . 0 0 "[ . 1 . 2]" 1
68 1 11 ALA MB 1 12 GLY H . . 3.590 2.689 2.456 3.565 . 0 0 "[ . 1 . 2]" 1
69 1 12 GLY H 1 13 ALA H . . 3.430 2.698 1.929 2.810 . 0 0 "[ . 1 . 2]" 1
70 1 12 GLY QA 1 15 THR H . . 3.840 3.690 3.466 3.840 . 9 0 "[ . 1 . 2]" 1
71 1 12 GLY QA 1 15 THR MG . . 4.100 3.358 1.941 4.070 . 0 0 "[ . 1 . 2]" 1
72 1 13 ALA H 1 13 ALA MB . . 2.960 2.191 2.080 2.449 . 0 0 "[ . 1 . 2]" 1
73 1 13 ALA MB 1 15 THR H . . 4.170 4.165 4.149 4.173 0.003 11 0 "[ . 1 . 2]" 1
74 1 14 GLY H 1 15 THR H . . 3.590 2.814 2.671 2.966 . 0 0 "[ . 1 . 2]" 1
75 1 15 THR H 1 15 THR HB . . 3.640 2.600 2.026 3.522 . 0 0 "[ . 1 . 2]" 1
76 1 15 THR H 1 15 THR MG . . 3.920 3.262 1.879 3.865 . 0 0 "[ . 1 . 2]" 1
77 1 15 THR H 1 16 GLY H . . 3.290 2.716 1.984 3.167 . 0 0 "[ . 1 . 2]" 1
78 1 15 THR HA 1 15 THR MG . . 3.160 2.542 2.266 3.158 . 0 0 "[ . 1 . 2]" 1
79 1 15 THR HB 1 16 GLY H . . 3.760 2.816 2.369 3.675 . 0 0 "[ . 1 . 2]" 1
80 1 15 THR MG 1 16 GLY H . . 4.180 3.136 1.904 4.091 . 0 0 "[ . 1 . 2]" 1
81 1 16 GLY H 1 17 TYR H . . 3.310 3.142 2.245 3.310 . 0 0 "[ . 1 . 2]" 1
82 1 16 GLY QA 1 19 LEU HG . . 5.340 3.727 2.052 5.149 . 0 0 "[ . 1 . 2]" 1
83 1 17 TYR H 1 17 TYR HB3 . . 3.560 2.814 2.237 3.554 . 0 0 "[ . 1 . 2]" 1
84 1 17 TYR H 1 17 TYR HD1 . . 4.460 3.931 2.299 4.853 0.393 11 0 "[ . 1 . 2]" 1
85 1 17 TYR H 1 18 PHE H . . 3.560 2.310 1.996 3.277 . 0 0 "[ . 1 . 2]" 1
86 1 17 TYR HA 1 17 TYR HD1 . . 4.060 3.509 2.179 4.053 . 0 0 "[ . 1 . 2]" 1
87 1 17 TYR HB3 1 18 PHE H . . 4.160 2.683 1.949 4.133 . 0 0 "[ . 1 . 2]" 1
88 1 17 TYR HD1 1 18 PHE H . . 4.560 3.676 2.559 5.029 0.469 11 0 "[ . 1 . 2]" 1
89 1 18 PHE H 1 18 PHE HD1 . . 4.480 2.708 1.951 5.264 0.784 1 1 "[+ . 1 . 2]" 1
90 1 18 PHE H 1 19 LEU H . . 3.620 2.444 1.921 3.069 . 0 0 "[ . 1 . 2]" 1
91 1 18 PHE HA 1 18 PHE HD1 . . 4.000 3.675 1.999 4.000 . 11 0 "[ . 1 . 2]" 1
92 1 18 PHE HA 1 19 LEU H . . 3.630 3.516 3.131 3.643 0.013 3 0 "[ . 1 . 2]" 1
93 1 18 PHE HA 1 22 TRP H . . 4.740 4.096 2.797 4.742 0.002 18 0 "[ . 1 . 2]" 1
94 1 18 PHE HD1 1 19 LEU H . . 4.460 4.028 2.264 5.403 0.943 1 2 "[+ . 1 . - 2]" 1
95 1 19 LEU H 1 19 LEU MD1 . . 4.330 3.638 2.544 4.325 . 0 0 "[ . 1 . 2]" 1
96 1 19 LEU H 1 19 LEU QD . . 3.980 3.147 2.354 3.854 . 0 0 "[ . 1 . 2]" 1
97 1 19 LEU H 1 19 LEU MD2 . . 4.330 3.770 2.382 4.333 0.003 20 0 "[ . 1 . 2]" 1
98 1 19 LEU H 1 19 LEU HG . . 3.720 2.958 1.957 3.530 . 0 0 "[ . 1 . 2]" 1
99 1 19 LEU HA 1 19 LEU MD1 . . 4.110 3.747 3.371 3.972 . 0 0 "[ . 1 . 2]" 1
100 1 19 LEU HA 1 19 LEU QD . . 3.380 2.501 2.002 3.380 . 6 0 "[ . 1 . 2]" 1
101 1 19 LEU HA 1 19 LEU MD2 . . 4.110 2.601 2.009 3.986 . 0 0 "[ . 1 . 2]" 1
102 1 19 LEU HA 1 19 LEU HG . . 3.580 2.630 2.165 3.584 0.004 14 0 "[ . 1 . 2]" 1
103 1 19 LEU HA 1 22 TRP H . . 4.630 4.254 3.423 4.630 0.000 18 0 "[ . 1 . 2]" 1
104 1 20 PHE H 1 20 PHE HB3 . . 3.560 3.256 2.554 3.537 . 0 0 "[ . 1 . 2]" 1
105 1 20 PHE H 1 20 PHE HD1 . . 4.460 3.939 2.123 5.046 0.586 1 1 "[+ . 1 . 2]" 1
106 1 20 PHE H 1 21 SER H . . 3.650 2.838 1.936 3.583 . 0 0 "[ . 1 . 2]" 1
107 1 20 PHE HA 1 20 PHE HD1 . . 3.900 2.800 2.209 3.805 . 0 0 "[ . 1 . 2]" 1
108 1 20 PHE HA 1 22 TRP H . . 4.820 4.427 3.624 4.786 . 0 0 "[ . 1 . 2]" 1
109 1 20 PHE HA 1 23 LYS H . . 4.580 3.814 3.023 4.582 0.002 18 0 "[ . 1 . 2]" 1
110 1 21 SER H 1 21 SER HB3 . . 3.960 3.187 2.478 3.681 . 0 0 "[ . 1 . 2]" 1
111 1 21 SER H 1 22 TRP H . . 3.720 2.321 1.901 2.976 . 0 0 "[ . 1 . 2]" 1
112 1 22 TRP H 1 22 TRP HB3 . . 3.690 2.731 2.092 3.512 . 0 0 "[ . 1 . 2]" 1
113 1 22 TRP H 1 22 TRP HD1 . . 4.270 3.850 2.458 4.266 . 0 0 "[ . 1 . 2]" 1
114 1 22 TRP H 1 23 LYS H . . 3.860 2.490 1.906 3.358 . 0 0 "[ . 1 . 2]" 1
115 1 22 TRP HA 1 22 TRP HD1 . . 4.050 3.766 3.241 4.044 . 0 0 "[ . 1 . 2]" 1
116 1 22 TRP HA 1 22 TRP HE3 . . 4.060 3.840 3.316 4.062 0.002 18 0 "[ . 1 . 2]" 1
117 1 22 TRP HA 1 23 LYS H . . 3.480 3.365 2.826 3.505 0.025 18 0 "[ . 1 . 2]" 1
118 1 22 TRP HB3 1 23 LYS H . . 4.430 3.540 1.948 4.432 0.002 3 0 "[ . 1 . 2]" 1
stop_
save_
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