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 |
|
|
395855 |
1s4j   |
6106 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1s4j
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 91
_Distance_constraint_stats_list.Viol_count 332
_Distance_constraint_stats_list.Viol_total 537.786
_Distance_constraint_stats_list.Viol_max 0.224
_Distance_constraint_stats_list.Viol_rms 0.0376
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.0810
_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 GLU 0.021 0.018 4 0 "[ . 1 . 2]"
1 3 SER 6.731 0.209 11 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 5.207 0.199 13 0 "[ . 1 . 2]"
1 6 ASP 4.379 0.132 11 0 "[ . 1 . 2]"
1 7 MET 7.080 0.224 11 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 7.854 0.171 14 0 "[ . 1 . 2]"
1 10 GLY 3.755 0.146 16 0 "[ . 1 . 2]"
1 11 LEU 3.590 0.198 9 0 "[ . 1 . 2]"
1 12 PHE 4.949 0.149 20 0 "[ . 1 . 2]"
1 13 ASP 0.614 0.125 20 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 GLU H 1 2 GLU HB2 4.119 . 5.000 2.527 2.423 2.706 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU H 1 2 GLU HB3 3.897 . 5.000 3.703 3.634 3.817 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU H 1 2 GLU HG2 4.726 . 5.000 4.034 3.044 4.400 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLU H 1 2 GLU HG3 4.752 . 5.000 3.865 3.044 4.280 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLU H 1 3 SER H 4.614 . 5.000 2.560 2.034 2.765 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLU HA 1 2 GLU HG3 3.778 . 5.000 2.708 2.449 3.824 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLU HA 1 3 SER H 4.266 . 5.000 3.588 3.533 3.603 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLU HB2 1 3 SER H 4.070 . 5.000 2.167 1.984 2.592 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLU HB2 1 5 ASP H 4.561 . 5.000 4.781 4.505 5.003 0.003 11 0 "[ . 1 . 2]" 1
10 1 2 GLU HB3 1 3 SER H 4.485 . 5.000 3.069 2.829 3.651 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLU HB3 1 5 ASP H 4.832 . 5.000 4.439 4.163 5.018 0.018 4 0 "[ . 1 . 2]" 1
12 1 2 GLU HG2 1 3 SER H 4.646 . 5.000 4.590 4.179 5.000 0.000 13 0 "[ . 1 . 2]" 1
13 1 2 GLU HG3 1 3 SER H 4.726 . 5.000 4.695 4.178 4.925 . 0 0 "[ . 1 . 2]" 1
14 1 3 SER H 1 3 SER HA 2.978 . 3.400 2.260 2.251 2.265 . 0 0 "[ . 1 . 2]" 1
15 1 3 SER H 1 3 SER HB2 4.181 . 5.000 4.043 4.038 4.055 . 0 0 "[ . 1 . 2]" 1
16 1 3 SER H 1 3 SER HB3 3.939 . 5.000 3.104 3.090 3.138 . 0 0 "[ . 1 . 2]" 1
17 1 3 SER H 1 5 ASP HB2 4.898 . 5.000 5.037 4.563 5.118 0.118 4 0 "[ . 1 . 2]" 1
18 1 3 SER H 1 6 ASP H 4.187 . 5.000 4.381 4.231 4.919 . 0 0 "[ . 1 . 2]" 1
19 1 3 SER H 1 7 MET HB3 4.419 . 5.000 5.118 5.009 5.209 0.209 11 0 "[ . 1 . 2]" 1
20 1 3 SER HA 1 4 ASP H 3.899 . 5.000 3.130 2.423 3.250 . 0 0 "[ . 1 . 2]" 1
21 1 3 SER HA 1 5 ASP H 3.276 . 3.400 2.963 2.873 3.114 . 0 0 "[ . 1 . 2]" 1
22 1 3 SER HA 1 6 ASP H 3.888 . 5.000 3.292 2.911 4.633 . 0 0 "[ . 1 . 2]" 1
23 1 3 SER HB2 1 4 ASP H 4.353 . 5.000 4.282 2.254 4.449 . 0 0 "[ . 1 . 2]" 1
24 1 3 SER HB3 1 5 ASP H 3.711 . 5.000 5.160 5.112 5.199 0.199 13 0 "[ . 1 . 2]" 1
25 1 5 ASP H 1 5 ASP HB2 3.743 . 5.000 2.688 2.597 2.786 . 0 0 "[ . 1 . 2]" 1
26 1 5 ASP H 1 5 ASP HB3 3.778 . 5.000 3.747 2.589 3.868 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASP H 1 11 LEU H 4.295 . 5.000 5.040 5.020 5.072 0.072 10 0 "[ . 1 . 2]" 1
28 1 6 ASP H 1 6 ASP HA 2.681 . 2.800 2.888 2.867 2.915 0.115 13 0 "[ . 1 . 2]" 1
29 1 6 ASP H 1 6 ASP HB2 3.649 . 5.000 3.724 3.273 3.911 . 0 0 "[ . 1 . 2]" 1
30 1 6 ASP H 1 6 ASP HB3 3.304 . 3.400 3.295 2.929 3.454 0.054 14 0 "[ . 1 . 2]" 1
31 1 6 ASP H 1 7 MET HB2 4.393 . 5.000 4.845 4.030 5.091 0.091 19 0 "[ . 1 . 2]" 1
32 1 6 ASP HA 1 7 MET H 3.016 . 3.400 3.321 2.196 3.532 0.132 11 0 "[ . 1 . 2]" 1
33 1 7 MET H 1 7 MET HB2 3.651 . 5.000 2.865 2.553 3.618 . 0 0 "[ . 1 . 2]" 1
34 1 7 MET H 1 7 MET HB3 3.682 . 5.000 3.857 3.635 4.099 . 0 0 "[ . 1 . 2]" 1
35 1 7 MET H 1 7 MET HG2 2.865 . 3.400 3.199 2.981 3.624 0.224 11 0 "[ . 1 . 2]" 1
36 1 7 MET H 1 7 MET HG3 3.939 . 5.000 4.120 2.281 4.495 . 0 0 "[ . 1 . 2]" 1
37 1 7 MET HA 1 7 MET HG2 4.239 . 5.000 2.981 2.537 3.108 . 0 0 "[ . 1 . 2]" 1
38 1 7 MET HA 1 7 MET HG3 4.119 . 5.000 3.708 3.187 3.809 . 0 0 "[ . 1 . 2]" 1
39 1 7 MET HB2 1 9 PHE HA 4.182 . 5.000 5.021 4.929 5.078 0.078 4 0 "[ . 1 . 2]" 1
40 1 7 MET HB2 1 9 PHE HD1 4.614 . 5.000 2.449 2.196 2.871 . 0 0 "[ . 1 . 2]" 1
41 1 7 MET HB2 1 9 PHE HD2 4.446 . 5.000 5.075 5.061 5.083 0.083 4 0 "[ . 1 . 2]" 1
42 1 8 GLY H 1 9 PHE H 3.633 . 5.000 2.852 1.933 3.041 . 0 0 "[ . 1 . 2]" 1
43 1 8 GLY H 1 9 PHE HD1 5.000 . 5.000 2.586 2.459 3.163 . 0 0 "[ . 1 . 2]" 1
44 1 8 GLY QA 1 9 PHE H 3.073 . 3.400 2.833 2.781 2.881 . 0 0 "[ . 1 . 2]" 1
45 1 9 PHE H 1 9 PHE HB2 3.572 . 5.000 2.346 2.322 2.392 . 0 0 "[ . 1 . 2]" 1
46 1 9 PHE H 1 9 PHE HB3 3.313 . 3.400 3.559 3.547 3.571 0.171 14 0 "[ . 1 . 2]" 1
47 1 9 PHE H 1 9 PHE HD2 4.693 . 5.000 5.019 4.952 5.072 0.072 11 0 "[ . 1 . 2]" 1
48 1 9 PHE H 1 10 GLY H 3.741 . 5.000 3.522 2.810 4.490 . 0 0 "[ . 1 . 2]" 1
49 1 9 PHE HA 1 9 PHE HD1 4.550 . 5.000 3.134 3.057 3.238 . 0 0 "[ . 1 . 2]" 1
50 1 9 PHE HA 1 9 PHE HD2 4.450 . 5.000 3.979 3.952 4.010 . 0 0 "[ . 1 . 2]" 1
51 1 9 PHE HA 1 10 GLY H 2.947 . 3.400 3.287 2.557 3.546 0.146 16 0 "[ . 1 . 2]" 1
52 1 9 PHE HA 1 10 GLY QA 4.340 . 6.000 4.162 3.951 4.247 . 0 0 "[ . 1 . 2]" 1
53 1 9 PHE HB2 1 9 PHE HD2 3.246 . 3.400 3.262 3.239 3.290 . 0 0 "[ . 1 . 2]" 1
54 1 9 PHE HB2 1 10 GLY H 4.085 . 5.000 2.282 1.934 3.384 . 0 0 "[ . 1 . 2]" 1
55 1 9 PHE HB3 1 9 PHE HD2 3.276 . 3.400 2.281 2.270 2.290 . 0 0 "[ . 1 . 2]" 1
56 1 9 PHE HB3 1 10 GLY H 4.271 . 5.000 2.264 1.798 2.786 0.002 10 0 "[ . 1 . 2]" 1
57 1 9 PHE HD1 1 10 GLY QA 4.840 . 6.000 6.030 5.961 6.138 0.138 1 0 "[ . 1 . 2]" 1
58 1 9 PHE HD2 1 10 GLY H 4.732 . 5.000 4.364 3.866 4.891 . 0 0 "[ . 1 . 2]" 1
59 1 10 GLY H 1 10 GLY QA 2.771 . 2.800 2.480 2.360 2.510 . 0 0 "[ . 1 . 2]" 1
60 1 10 GLY H 1 11 LEU H 3.984 . 5.000 3.306 2.990 3.880 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLY H 1 12 PHE HD2 4.246 . 5.000 5.081 5.017 5.119 0.119 20 0 "[ . 1 . 2]" 1
62 1 10 GLY QA 1 11 LEU H 3.133 . 4.400 2.266 2.204 2.346 . 0 0 "[ . 1 . 2]" 1
63 1 10 GLY QA 1 11 LEU HB2 4.335 . 6.000 3.963 3.931 4.011 . 0 0 "[ . 1 . 2]" 1
64 1 10 GLY QA 1 12 PHE H 3.822 . 6.000 4.103 3.423 4.442 . 0 0 "[ . 1 . 2]" 1
65 1 10 GLY QA 1 12 PHE HD1 4.155 . 6.000 3.387 3.174 4.059 . 0 0 "[ . 1 . 2]" 1
66 1 11 LEU H 1 11 LEU HB2 3.268 . 3.400 3.485 3.441 3.598 0.198 9 0 "[ . 1 . 2]" 1
67 1 11 LEU H 1 11 LEU HB3 3.893 . 5.000 4.050 4.012 4.143 . 0 0 "[ . 1 . 2]" 1
68 1 11 LEU H 1 11 LEU MD1 4.250 . 5.000 2.541 1.984 4.465 . 0 0 "[ . 1 . 2]" 1
69 1 11 LEU H 1 11 LEU MD2 4.867 . 5.000 4.312 3.653 4.462 . 0 0 "[ . 1 . 2]" 1
70 1 11 LEU H 1 12 PHE H 3.500 . 5.000 2.921 2.746 3.694 . 0 0 "[ . 1 . 2]" 1
71 1 11 LEU H 1 12 PHE HD1 4.931 . 5.000 3.552 3.310 4.416 . 0 0 "[ . 1 . 2]" 1
72 1 11 LEU HA 1 11 LEU MD1 3.917 . 5.000 3.178 2.912 3.909 . 0 0 "[ . 1 . 2]" 1
73 1 11 LEU HA 1 11 LEU MD2 4.204 . 5.000 3.536 2.421 3.778 . 0 0 "[ . 1 . 2]" 1
74 1 11 LEU HA 1 12 PHE H 3.087 . 3.400 2.807 2.548 3.549 0.149 20 0 "[ . 1 . 2]" 1
75 1 11 LEU HB2 1 11 LEU MD1 3.387 . 3.400 2.330 2.040 2.437 . 0 0 "[ . 1 . 2]" 1
76 1 11 LEU HB2 1 12 PHE H 3.955 . 5.000 4.117 2.225 4.440 . 0 0 "[ . 1 . 2]" 1
77 1 11 LEU HB2 1 12 PHE HD1 4.064 . 5.000 3.930 2.764 4.155 . 0 0 "[ . 1 . 2]" 1
78 1 11 LEU HB2 1 12 PHE HE1 4.512 . 5.000 4.932 3.853 5.061 0.061 18 0 "[ . 1 . 2]" 1
79 1 11 LEU HB3 1 12 PHE H 3.956 . 5.000 4.315 3.104 4.465 . 0 0 "[ . 1 . 2]" 1
80 1 11 LEU HB3 1 12 PHE HD1 3.948 . 5.000 4.825 3.980 5.007 0.007 10 0 "[ . 1 . 2]" 1
81 1 11 LEU MD1 1 12 PHE H 4.425 . 5.000 4.462 4.103 4.710 . 0 0 "[ . 1 . 2]" 1
82 1 12 PHE H 1 12 PHE HB2 3.974 . 5.000 2.404 2.339 3.243 . 0 0 "[ . 1 . 2]" 1
83 1 12 PHE H 1 12 PHE HB3 3.461 . 5.000 3.613 3.564 3.929 . 0 0 "[ . 1 . 2]" 1
84 1 12 PHE H 1 12 PHE HD1 4.595 . 5.000 2.209 1.791 2.337 0.009 20 0 "[ . 1 . 2]" 1
85 1 12 PHE H 1 12 PHE HD2 4.618 . 5.000 5.075 4.933 5.116 0.116 19 0 "[ . 1 . 2]" 1
86 1 12 PHE H 1 13 ASP H 3.580 . 5.000 3.885 2.299 4.575 . 0 0 "[ . 1 . 2]" 1
87 1 12 PHE HA 1 12 PHE HD2 4.493 . 5.000 4.069 3.904 4.162 . 0 0 "[ . 1 . 2]" 1
88 1 12 PHE HA 1 13 ASP H 3.387 . 3.400 2.708 2.141 3.525 0.125 20 0 "[ . 1 . 2]" 1
89 1 12 PHE HB2 1 13 ASP H 4.406 . 5.000 3.592 2.056 4.285 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE HB3 1 13 ASP H 4.308 . 5.000 2.976 2.217 4.307 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE HD1 1 13 ASP H 4.882 . 5.000 4.816 4.353 5.078 0.078 1 0 "[ . 1 . 2]" 1
stop_
save_
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