NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647653 |
6u7r   |
30667 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6u7r
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 50
_Distance_constraint_stats_list.Viol_total 41.978
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0098
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0420
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 1.568 0.123 19 0 "[ . 1 . 2]"
1 5 PHE 1.083 0.123 19 0 "[ . 1 . 2]"
1 6 SER 0.352 0.115 18 0 "[ . 1 . 2]"
1 7 ASN 0.024 0.024 11 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.011 0.007 13 0 "[ . 1 . 2]"
1 10 ILE 0.638 0.075 20 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.496 0.075 20 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASN 0.000 0.000 . 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 LYS H 1 2 LYS HB2 2.975 . 4.150 2.885 2.327 3.433 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS HB3 2.975 . 4.150 3.176 2.485 3.867 . 0 0 "[ . 1 . 2]" 1
3 1 4 LEU HA 1 5 PHE H 2.455 . 3.110 2.128 2.030 2.217 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS HA 1 3 CYS H 2.420 . 3.040 2.163 2.069 2.234 . 0 0 "[ . 1 . 2]" 1
5 1 3 CYS HA 1 4 LEU H 2.435 . 3.070 2.113 2.045 2.253 . 0 0 "[ . 1 . 2]" 1
6 1 4 LEU H 1 4 LEU HG 3.130 . 4.460 3.798 2.292 4.486 0.026 5 0 "[ . 1 . 2]" 1
7 1 6 SER HA 1 7 ASN H 2.670 . 3.540 2.609 2.139 2.858 . 0 0 "[ . 1 . 2]" 1
8 1 8 PRO HA 1 9 PRO HD2 2.705 . 3.610 2.765 2.140 3.155 . 0 0 "[ . 1 . 2]" 1
9 1 8 PRO HA 1 9 PRO HD3 2.705 . 3.610 2.149 1.874 2.716 . 0 0 "[ . 1 . 2]" 1
10 1 9 PRO HA 1 10 ILE H 2.510 . 3.220 2.166 2.078 2.342 . 0 0 "[ . 1 . 2]" 1
11 1 10 ILE H 1 10 ILE HB 2.855 . 3.910 2.602 2.505 2.802 . 0 0 "[ . 1 . 2]" 1
12 1 10 ILE HA 1 11 CYS H 2.400 . 3.000 2.155 2.092 2.199 . 0 0 "[ . 1 . 2]" 1
13 1 11 CYS HA 1 12 PHE H 2.395 . 2.990 2.040 1.975 2.096 . 0 0 "[ . 1 . 2]" 1
14 1 12 PHE H 1 12 PHE HB2 2.615 . 3.430 2.440 2.368 2.746 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HA 1 12 PHE H 3.050 . 4.300 3.034 2.627 3.323 . 0 0 "[ . 1 . 2]" 1
16 1 4 LEU H 1 11 CYS HA 3.140 . 4.480 3.291 3.102 3.538 . 0 0 "[ . 1 . 2]" 1
17 1 12 PHE HA 1 13 PRO HD2 2.685 . 3.570 2.691 2.246 3.233 . 0 0 "[ . 1 . 2]" 1
18 1 12 PHE HA 1 13 PRO HD3 2.685 . 3.570 2.238 1.909 2.613 . 0 0 "[ . 1 . 2]" 1
19 1 12 PHE HB3 1 13 PRO HD3 2.825 . 3.850 3.377 2.720 3.784 . 0 0 "[ . 1 . 2]" 1
20 1 12 PHE HB3 1 13 PRO HD2 2.825 . 3.850 2.331 2.011 2.853 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HB3 1 4 LEU H 3.155 . 4.510 3.046 2.746 3.216 . 0 0 "[ . 1 . 2]" 1
22 1 4 LEU H 1 10 ILE H 3.060 . 4.320 3.198 2.753 3.553 . 0 0 "[ . 1 . 2]" 1
23 1 2 LYS HB2 1 3 CYS H 3.265 . 4.730 4.195 3.905 4.498 . 0 0 "[ . 1 . 2]" 1
24 1 2 LYS HB3 1 3 CYS H 3.265 . 4.730 3.704 2.755 4.430 . 0 0 "[ . 1 . 2]" 1
25 1 10 ILE MG 1 11 CYS H 3.120 . 4.440 2.996 2.453 3.178 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HB2 1 4 LEU H 3.155 . 4.510 4.050 3.807 4.218 . 0 0 "[ . 1 . 2]" 1
27 1 12 PHE HB3 1 14 ASN H 2.940 . 4.080 2.945 2.718 3.242 . 0 0 "[ . 1 . 2]" 1
28 1 12 PHE HB2 1 14 ASN H 3.035 . 4.270 3.102 2.434 3.720 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU H 1 10 ILE MG 3.420 . 5.040 4.176 3.864 4.740 . 0 0 "[ . 1 . 2]" 1
30 1 4 LEU HG 1 5 PHE H 3.200 . 4.600 3.853 2.893 4.723 0.123 19 0 "[ . 1 . 2]" 1
31 1 4 LEU MD2 1 5 PHE H 3.250 . 4.700 4.167 3.160 4.796 0.096 10 0 "[ . 1 . 2]" 1
32 1 4 LEU MD1 1 5 PHE H 3.250 . 4.700 3.179 2.119 4.731 0.031 12 0 "[ . 1 . 2]" 1
33 1 10 ILE HB 1 12 PHE H 3.650 . 5.500 5.328 5.151 5.530 0.030 6 0 "[ . 1 . 2]" 1
34 1 10 ILE HB 1 11 CYS H 3.260 . 4.720 4.266 3.979 4.353 . 0 0 "[ . 1 . 2]" 1
35 1 10 ILE H 1 10 ILE MG 3.335 . 4.870 3.818 3.775 3.909 . 0 0 "[ . 1 . 2]" 1
36 1 10 ILE H 1 10 ILE HG13 3.330 . 4.860 2.652 2.081 4.116 . 0 0 "[ . 1 . 2]" 1
37 1 5 PHE HB2 1 6 SER H 3.345 . 4.890 4.127 3.192 4.550 . 0 0 "[ . 1 . 2]" 1
38 1 5 PHE HB3 1 6 SER H 3.345 . 4.890 4.075 3.454 4.403 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU HG 1 6 SER H 3.595 . 5.390 4.682 3.171 5.505 0.115 18 0 "[ . 1 . 2]" 1
40 1 6 SER H 1 9 PRO HA 3.040 . 4.280 2.686 2.040 4.208 . 0 0 "[ . 1 . 2]" 1
41 1 10 ILE H 1 10 ILE HG12 3.330 . 4.860 3.452 2.268 4.204 . 0 0 "[ . 1 . 2]" 1
42 1 10 ILE MG 1 12 PHE QD 3.175 . 4.550 3.346 2.705 3.562 . 0 0 "[ . 1 . 2]" 1
43 1 10 ILE MD 1 12 PHE QD 3.650 . 5.500 5.346 4.768 5.572 0.072 12 0 "[ . 1 . 2]" 1
44 1 10 ILE HB 1 12 PHE QD 3.190 . 4.580 4.545 4.315 4.655 0.075 20 0 "[ . 1 . 2]" 1
45 1 3 CYS HA 1 11 CYS HA 2.595 . 3.390 1.951 1.857 2.084 . 0 0 "[ . 1 . 2]" 1
46 1 4 LEU HA 1 4 LEU HG 2.980 . 4.160 3.166 2.884 3.783 . 0 0 "[ . 1 . 2]" 1
47 1 10 ILE HA 1 10 ILE MD 3.035 . 4.270 3.591 2.062 3.909 . 0 0 "[ . 1 . 2]" 1
48 1 10 ILE HA 1 10 ILE MG 2.890 . 3.980 2.381 2.339 2.445 . 0 0 "[ . 1 . 2]" 1
49 1 4 LEU HG 1 10 ILE MG 3.650 . 5.500 4.945 3.681 5.547 0.047 6 0 "[ . 1 . 2]" 1
50 1 10 ILE HB 1 10 ILE MD 2.935 . 4.070 2.550 2.294 3.244 . 0 0 "[ . 1 . 2]" 1
51 1 2 LYS H 1 2 LYS QB 2.680 . 3.560 2.553 2.256 2.812 . 0 0 "[ . 1 . 2]" 1
52 1 2 LYS H 1 2 LYS QG 3.325 . 4.850 3.550 2.367 4.234 . 0 0 "[ . 1 . 2]" 1
53 1 2 LYS QB 1 3 CYS H 2.920 . 4.040 3.429 2.704 3.953 . 0 0 "[ . 1 . 2]" 1
54 1 2 LYS QB 1 14 ASN QD 3.165 . 4.530 2.850 1.923 3.746 . 0 0 "[ . 1 . 2]" 1
55 1 3 CYS QB 1 4 LEU H 2.760 . 3.720 2.962 2.689 3.115 . 0 0 "[ . 1 . 2]" 1
56 1 3 CYS QB 1 11 CYS HA 3.115 . 4.430 3.403 2.892 3.759 . 0 0 "[ . 1 . 2]" 1
57 1 4 LEU H 1 4 LEU QD 3.365 . 4.930 3.538 2.298 3.816 . 0 0 "[ . 1 . 2]" 1
58 1 4 LEU HA 1 4 LEU QD 2.890 . 3.980 2.114 2.006 2.209 . 0 0 "[ . 1 . 2]" 1
59 1 4 LEU QB 1 4 LEU HG 2.160 . 2.520 2.323 2.104 2.389 . 0 0 "[ . 1 . 2]" 1
60 1 4 LEU QB 1 5 PHE H 3.120 . 4.440 3.393 2.612 3.819 . 0 0 "[ . 1 . 2]" 1
61 1 4 LEU QB 1 10 ILE MG 3.505 . 5.210 3.790 3.337 4.762 . 0 0 "[ . 1 . 2]" 1
62 1 4 LEU QD 1 5 PHE H 2.965 . 4.130 2.746 2.088 3.357 . 0 0 "[ . 1 . 2]" 1
63 1 4 LEU QD 1 10 ILE HB 3.470 . 5.140 2.648 2.015 3.485 . 0 0 "[ . 1 . 2]" 1
64 1 4 LEU QD 1 10 ILE MG 3.620 . 5.440 3.470 2.702 4.101 . 0 0 "[ . 1 . 2]" 1
65 1 4 LEU QD 1 12 PHE QD 3.540 . 5.280 4.153 2.650 4.842 . 0 0 "[ . 1 . 2]" 1
66 1 5 PHE H 1 5 PHE QB 2.650 . 3.500 2.441 2.279 2.684 . 0 0 "[ . 1 . 2]" 1
67 1 5 PHE QB 1 6 SER H 2.975 . 4.150 3.598 3.071 3.977 . 0 0 "[ . 1 . 2]" 1
68 1 6 SER H 1 9 PRO QG 3.575 . 5.350 4.321 2.789 5.357 0.007 13 0 "[ . 1 . 2]" 1
69 1 6 SER QB 1 7 ASN H 2.635 . 3.470 2.606 2.017 3.494 0.024 11 0 "[ . 1 . 2]" 1
70 1 7 ASN H 1 7 ASN QB 2.720 . 3.640 2.634 2.289 3.176 . 0 0 "[ . 1 . 2]" 1
71 1 8 PRO HA 1 9 PRO QD 2.415 . 3.030 2.010 1.855 2.257 . 0 0 "[ . 1 . 2]" 1
72 1 8 PRO QB 1 9 PRO QD 2.565 . 3.330 2.584 2.119 3.023 . 0 0 "[ . 1 . 2]" 1
73 1 10 ILE H 1 10 ILE QG 3.015 . 4.230 2.406 2.062 3.333 . 0 0 "[ . 1 . 2]" 1
74 1 11 CYS H 1 11 CYS QB 2.650 . 3.500 2.449 2.395 2.558 . 0 0 "[ . 1 . 2]" 1
75 1 11 CYS QB 1 12 PHE H 3.055 . 4.310 3.308 3.166 3.420 . 0 0 "[ . 1 . 2]" 1
76 1 12 PHE HA 1 13 PRO QD 2.425 . 3.050 2.073 1.894 2.262 . 0 0 "[ . 1 . 2]" 1
77 1 12 PHE HB2 1 13 PRO QD 3.055 . 4.310 3.610 3.181 3.865 . 0 0 "[ . 1 . 2]" 1
78 1 12 PHE HB3 1 13 PRO QD 2.570 . 3.340 2.272 2.001 2.623 . 0 0 "[ . 1 . 2]" 1
79 1 12 PHE QD 1 13 PRO QD 3.270 . 4.740 3.026 2.561 3.732 . 0 0 "[ . 1 . 2]" 1
80 1 13 PRO QB 1 14 ASN H 2.940 . 4.080 3.405 2.679 3.819 . 0 0 "[ . 1 . 2]" 1
81 1 13 PRO QD 1 14 ASN H 3.120 . 4.440 3.046 2.782 3.318 . 0 0 "[ . 1 . 2]" 1
82 1 14 ASN H 1 14 ASN QB 2.655 . 3.510 2.729 2.553 2.922 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 174.314
_Distance_constraint_stats_list.Viol_max 1.482
_Distance_constraint_stats_list.Viol_rms 0.5041
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4358
_Distance_constraint_stats_list.Viol_average_violations_only 0.6704
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 LEU 8.716 1.482 17 9 "[ ** * 1-***. + *2]"
1 10 ILE 8.716 1.482 17 9 "[ ** * 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 4 LEU O 1 10 ILE N 0.000 . 3.000 3.389 2.804 4.482 1.482 17 9 "[ ** * 1-***. + *2]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 8:52:54 AM GMT (wattos1)