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 |
|
|
626790 |
5oap   |
34152 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5oap
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 87
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 246.420
_Distance_constraint_stats_list.Viol_max 0.273
_Distance_constraint_stats_list.Viol_rms 0.0340
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.1027
_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 SER 0.009 0.009 8 0 "[ . 1 . 2]"
1 2 SER 2.411 0.198 19 0 "[ . 1 . 2]"
1 3 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 MET 4.834 0.198 19 0 "[ . 1 . 2]"
1 5 PHE 0.031 0.014 13 0 "[ . 1 . 2]"
1 7 VAL 7.915 0.273 9 0 "[ . 1 . 2]"
1 8 ASP 0.245 0.053 1 0 "[ . 1 . 2]"
1 9 GLU 0.511 0.266 4 0 "[ . 1 . 2]"
1 10 LEU 0.416 0.266 4 0 "[ . 1 . 2]"
1 11 LEU 5.365 0.273 9 0 "[ . 1 . 2]"
1 12 ARG 0.130 0.033 15 0 "[ . 1 . 2]"
1 13 ASP 1.109 0.122 4 0 "[ . 1 . 2]"
1 14 LEU 1.260 0.122 4 0 "[ . 1 . 2]"
1 15 ASN 0.026 0.014 12 0 "[ . 1 . 2]"
1 17 ASP 0.190 0.147 19 0 "[ . 1 . 2]"
1 18 ASP 0.190 0.147 19 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 SER HA 1 4 MET QB 3.160 . 4.520 4.324 4.032 4.529 0.009 8 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 4 MET ME 3.130 . 4.460 2.266 1.962 3.314 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER HA 1 7 VAL QG 3.560 . 5.320 4.606 3.992 5.203 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER QB 1 4 MET ME 3.590 . 4.660 2.829 1.998 3.451 . 0 0 "[ . 1 . 2]" 1
5 1 2 SER H 1 4 MET HA 4.190 . 6.590 6.701 6.492 6.788 0.198 19 0 "[ . 1 . 2]" 1
6 1 2 SER H 1 4 MET ME 3.460 . 5.120 4.611 3.986 5.027 . 0 0 "[ . 1 . 2]" 1
7 1 3 ASP QB 1 4 MET ME 4.240 . 6.980 5.291 4.980 5.952 . 0 0 "[ . 1 . 2]" 1
8 1 4 MET H 1 4 MET QG 3.150 . 4.500 2.068 1.948 2.365 . 0 0 "[ . 1 . 2]" 1
9 1 4 MET H 1 7 VAL QG 4.280 . 6.760 6.853 6.802 6.948 0.188 13 0 "[ . 1 . 2]" 1
10 1 4 MET HA 1 4 MET ME 3.650 . 5.500 5.318 5.298 5.334 . 0 0 "[ . 1 . 2]" 1
11 1 4 MET ME 1 4 MET QG 3.130 . 4.460 2.141 2.097 2.172 . 0 0 "[ . 1 . 2]" 1
12 1 4 MET ME 1 7 VAL HA 3.390 . 4.980 4.666 4.433 4.953 . 0 0 "[ . 1 . 2]" 1
13 1 4 MET ME 1 7 VAL QG 2.950 . 3.330 2.765 2.646 2.834 . 0 0 "[ . 1 . 2]" 1
14 1 4 MET QG 1 7 VAL QG 3.080 . 4.360 4.381 4.289 4.418 0.058 16 0 "[ . 1 . 2]" 1
15 1 5 PHE QD 1 7 VAL HA 4.210 . 6.620 3.509 3.477 3.542 . 0 0 "[ . 1 . 2]" 1
16 1 5 PHE HZ 1 7 VAL HA 4.020 . 5.900 5.715 5.271 5.914 0.014 13 0 "[ . 1 . 2]" 1
17 1 5 PHE HZ 1 7 VAL QG 3.850 . 5.900 5.207 4.791 5.432 . 0 0 "[ . 1 . 2]" 1
18 1 7 VAL HA 1 7 VAL QG 2.780 . 3.110 2.084 2.050 2.096 . 0 0 "[ . 1 . 2]" 1
19 1 7 VAL HA 1 10 LEU H 3.030 . 4.260 3.407 3.331 3.469 . 0 0 "[ . 1 . 2]" 1
20 1 7 VAL HB 1 8 ASP H 3.060 . 4.320 2.680 2.653 2.706 . 0 0 "[ . 1 . 2]" 1
21 1 7 VAL QG 1 8 ASP H 3.010 . 4.220 3.223 3.192 3.246 . 0 0 "[ . 1 . 2]" 1
22 1 7 VAL QG 1 8 ASP HA 3.360 . 4.040 3.444 3.392 3.490 . 0 0 "[ . 1 . 2]" 1
23 1 7 VAL QG 1 9 GLU H 3.620 . 5.440 4.595 4.563 4.638 . 0 0 "[ . 1 . 2]" 1
24 1 7 VAL QG 1 10 LEU H 3.630 . 4.600 4.179 4.114 4.235 . 0 0 "[ . 1 . 2]" 1
25 1 7 VAL QG 1 11 LEU H 2.960 . 4.130 3.446 3.371 3.522 . 0 0 "[ . 1 . 2]" 1
26 1 7 VAL QG 1 11 LEU HA 3.000 . 4.200 4.443 4.404 4.473 0.273 9 0 "[ . 1 . 2]" 1
27 1 7 VAL QG 1 11 LEU QB 2.590 . 3.380 3.017 2.818 3.547 0.167 4 0 "[ . 1 . 2]" 1
28 1 7 VAL QG 1 12 ARG H 3.620 . 5.440 5.405 5.303 5.473 0.033 15 0 "[ . 1 . 2]" 1
29 1 8 ASP H 1 8 ASP QB 2.940 . 3.560 2.317 2.238 2.364 . 0 0 "[ . 1 . 2]" 1
30 1 8 ASP HA 1 11 LEU QB 2.860 . 3.320 2.566 2.456 2.665 . 0 0 "[ . 1 . 2]" 1
31 1 8 ASP HA 1 11 LEU QD 3.020 . 4.240 3.111 2.428 3.381 . 0 0 "[ . 1 . 2]" 1
32 1 8 ASP QB 1 9 GLU H 2.880 . 3.960 2.517 2.433 2.582 . 0 0 "[ . 1 . 2]" 1
33 1 8 ASP QB 1 9 GLU QB 3.060 . 4.320 4.096 3.866 4.373 0.053 1 0 "[ . 1 . 2]" 1
34 1 9 GLU H 1 9 GLU QB 2.580 . 3.360 2.292 2.217 2.370 . 0 0 "[ . 1 . 2]" 1
35 1 9 GLU H 1 9 GLU QG 3.290 . 4.790 3.266 2.218 4.033 . 0 0 "[ . 1 . 2]" 1
36 1 9 GLU HA 1 9 GLU QG 2.790 . 3.780 2.458 2.311 2.917 . 0 0 "[ . 1 . 2]" 1
37 1 9 GLU HA 1 12 ARG H 2.920 . 4.040 3.648 3.537 3.715 . 0 0 "[ . 1 . 2]" 1
38 1 9 GLU HA 1 12 ARG QB 2.950 . 4.100 2.956 2.766 3.114 . 0 0 "[ . 1 . 2]" 1
39 1 9 GLU QB 1 10 LEU QB 3.100 . 4.410 3.866 3.818 3.934 . 0 0 "[ . 1 . 2]" 1
40 1 9 GLU QG 1 10 LEU H 3.000 . 4.210 3.787 3.453 4.476 0.266 4 0 "[ . 1 . 2]" 1
41 1 10 LEU H 1 10 LEU QB 2.820 . 3.360 2.252 2.128 2.273 . 0 0 "[ . 1 . 2]" 1
42 1 10 LEU H 1 10 LEU QD 3.480 . 5.160 3.624 3.172 3.718 . 0 0 "[ . 1 . 2]" 1
43 1 10 LEU H 1 10 LEU HG 3.450 . 5.100 4.440 4.372 4.585 . 0 0 "[ . 1 . 2]" 1
44 1 10 LEU H 1 11 LEU H 2.950 . 4.100 2.630 2.573 2.680 . 0 0 "[ . 1 . 2]" 1
45 1 10 LEU HA 1 10 LEU QD 2.580 . 3.360 2.096 1.866 2.937 . 0 0 "[ . 1 . 2]" 1
46 1 10 LEU HA 1 10 LEU HG 2.880 . 3.960 3.061 2.367 3.559 . 0 0 "[ . 1 . 2]" 1
47 1 10 LEU HA 1 12 ARG H 3.270 . 4.740 4.459 4.394 4.517 . 0 0 "[ . 1 . 2]" 1
48 1 10 LEU HA 1 13 ASP H 3.030 . 4.260 3.443 3.374 3.510 . 0 0 "[ . 1 . 2]" 1
49 1 10 LEU HA 1 13 ASP QB 3.070 . 3.740 2.688 2.576 2.833 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU HA 1 14 LEU H 3.440 . 5.080 4.229 4.123 4.311 . 0 0 "[ . 1 . 2]" 1
51 1 10 LEU HA 1 14 LEU QD 3.100 . 4.410 4.121 3.517 4.426 0.016 5 0 "[ . 1 . 2]" 1
52 1 10 LEU QB 1 14 LEU QD 3.020 . 4.250 3.845 3.292 4.256 0.006 17 0 "[ . 1 . 2]" 1
53 1 10 LEU QD 1 11 LEU H 3.240 . 4.680 3.825 3.127 3.919 . 0 0 "[ . 1 . 2]" 1
54 1 10 LEU QD 1 11 LEU HA 3.100 . 4.410 4.055 2.875 4.221 . 0 0 "[ . 1 . 2]" 1
55 1 10 LEU QD 1 13 ASP QB 3.060 . 4.320 2.724 2.357 3.806 . 0 0 "[ . 1 . 2]" 1
56 1 10 LEU QD 1 14 LEU HA 3.350 . 4.910 4.722 4.199 4.983 0.073 18 0 "[ . 1 . 2]" 1
57 1 10 LEU QD 1 14 LEU QB 3.190 . 4.580 4.117 3.545 4.331 . 0 0 "[ . 1 . 2]" 1
58 1 10 LEU QD 1 14 LEU QD 2.310 . 2.820 2.310 1.790 2.605 0.010 18 0 "[ . 1 . 2]" 1
59 1 10 LEU HG 1 14 LEU QD 3.050 . 3.730 2.489 2.074 3.772 0.042 9 0 "[ . 1 . 2]" 1
60 1 11 LEU H 1 11 LEU QB 2.670 . 3.540 2.274 2.249 2.347 . 0 0 "[ . 1 . 2]" 1
61 1 11 LEU H 1 12 ARG H 2.980 . 4.160 2.723 2.683 2.758 . 0 0 "[ . 1 . 2]" 1
62 1 11 LEU HA 1 11 LEU QD 3.080 . 4.360 2.213 2.023 3.036 . 0 0 "[ . 1 . 2]" 1
63 1 11 LEU HA 1 11 LEU HG 2.850 . 3.900 2.900 2.339 3.114 . 0 0 "[ . 1 . 2]" 1
64 1 11 LEU HA 1 14 LEU QD 3.350 . 3.820 2.834 2.404 3.769 . 0 0 "[ . 1 . 2]" 1
65 1 11 LEU QB 1 12 ARG H 2.800 . 3.800 2.497 2.439 2.582 . 0 0 "[ . 1 . 2]" 1
66 1 12 ARG H 1 12 ARG QB 2.730 . 3.650 2.308 2.250 2.398 . 0 0 "[ . 1 . 2]" 1
67 1 12 ARG H 1 12 ARG QG 3.530 . 5.260 3.110 2.172 4.032 . 0 0 "[ . 1 . 2]" 1
68 1 12 ARG H 1 13 ASP H 2.900 . 4.000 2.675 2.620 2.713 . 0 0 "[ . 1 . 2]" 1
69 1 12 ARG HA 1 12 ARG QD 3.570 . 4.630 3.844 1.988 4.186 . 0 0 "[ . 1 . 2]" 1
70 1 12 ARG HA 1 12 ARG QG 2.710 . 3.120 2.383 2.229 2.897 . 0 0 "[ . 1 . 2]" 1
71 1 12 ARG HA 1 15 ASN H 2.940 . 4.080 3.445 3.385 3.492 . 0 0 "[ . 1 . 2]" 1
72 1 12 ARG HA 1 15 ASN HA 3.650 . 5.500 5.394 5.198 5.514 0.014 12 0 "[ . 1 . 2]" 1
73 1 12 ARG HA 1 15 ASN QB 3.150 . 3.910 2.665 2.423 2.792 . 0 0 "[ . 1 . 2]" 1
74 1 12 ARG QB 1 13 ASP H 3.090 . 3.810 2.562 2.499 2.619 . 0 0 "[ . 1 . 2]" 1
75 1 13 ASP H 1 13 ASP QB 2.920 . 3.440 2.286 2.240 2.353 . 0 0 "[ . 1 . 2]" 1
76 1 13 ASP QB 1 14 LEU QD 2.690 . 3.580 3.347 2.507 3.702 0.122 4 0 "[ . 1 . 2]" 1
77 1 14 LEU H 1 14 LEU QB 2.730 . 3.660 2.301 2.099 2.387 . 0 0 "[ . 1 . 2]" 1
78 1 14 LEU H 1 14 LEU QD 2.980 . 3.640 2.825 2.061 3.151 . 0 0 "[ . 1 . 2]" 1
79 1 14 LEU H 1 14 LEU HG 3.020 . 4.240 2.768 2.209 4.162 . 0 0 "[ . 1 . 2]" 1
80 1 14 LEU H 1 15 ASN H 2.790 . 3.780 2.651 2.608 2.699 . 0 0 "[ . 1 . 2]" 1
81 1 14 LEU HA 1 14 LEU QD 3.150 . 3.220 2.114 1.865 2.502 . 0 0 "[ . 1 . 2]" 1
82 1 14 LEU HA 1 14 LEU HG 2.920 . 4.040 2.799 2.166 3.559 . 0 0 "[ . 1 . 2]" 1
83 1 14 LEU QB 1 15 ASN H 2.870 . 3.930 2.606 2.560 2.688 . 0 0 "[ . 1 . 2]" 1
84 1 15 ASN H 1 15 ASN QB 2.920 . 3.400 2.294 2.234 2.365 . 0 0 "[ . 1 . 2]" 1
85 1 17 ASP H 1 17 ASP QB 2.940 . 4.090 2.489 2.245 3.269 . 0 0 "[ . 1 . 2]" 1
86 1 17 ASP HA 1 18 ASP QB 3.100 . 4.400 4.199 3.806 4.547 0.147 19 0 "[ . 1 . 2]" 1
87 1 18 ASP H 1 18 ASP QB 2.660 . 3.520 2.618 2.187 3.246 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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