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 |
|
|
633373 |
5z5q   |
36157 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z5q
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 4
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 75.914
_Distance_constraint_stats_list.Viol_max 0.437
_Distance_constraint_stats_list.Viol_rms 0.1285
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0474
_Distance_constraint_stats_list.Viol_average_violations_only 0.2372
_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 11 DAL 0.168 0.106 17 0 "[ . 1 . 2]"
1 18 DAL 3.628 0.437 13 0 "[ . 1 . 2]"
1 25 CYS 0.168 0.106 17 0 "[ . 1 . 2]"
1 26 CYS 3.628 0.437 13 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 11 DAL HB1 1 25 CYS SG . . 2.400 2.350 2.311 2.396 . 0 0 "[ . 1 . 2]" 1
2 1 18 DAL HB1 1 26 CYS SG . . 2.400 2.234 2.038 2.387 . 0 0 "[ . 1 . 2]" 1
3 1 11 DAL CB 1 25 CYS SG . . 2.000 1.947 1.862 2.106 0.106 17 0 "[ . 1 . 2]" 1
4 1 18 DAL CB 1 26 CYS SG . . 2.000 2.138 1.851 2.437 0.437 13 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 92
_Distance_constraint_stats_list.Viol_count 291
_Distance_constraint_stats_list.Viol_total 867.758
_Distance_constraint_stats_list.Viol_max 1.758
_Distance_constraint_stats_list.Viol_rms 0.1060
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0236
_Distance_constraint_stats_list.Viol_average_violations_only 0.1491
_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 6 VAL 0.986 0.133 9 0 "[ . 1 . 2]"
1 7 ILE 0.677 0.133 9 0 "[ . 1 . 2]"
1 8 PRO 0.806 0.223 18 0 "[ . 1 . 2]"
1 10 VAL 15.717 1.758 14 12 "[***-**** 1* *+.* 2]"
1 11 DAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 HIS 0.783 0.308 15 0 "[ . 1 . 2]"
1 13 ASP 1.296 0.308 15 0 "[ . 1 . 2]"
1 14 CYS 2.613 0.423 17 0 "[ . 1 . 2]"
1 15 HIS 1.574 0.184 9 0 "[ . 1 . 2]"
1 16 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 DAL 21.815 1.758 14 15 "[***-**** ** *+.* **2]"
1 19 PHE 10.076 0.557 11 1 "[ . 1+ . 2]"
1 20 GLN 3.506 0.227 19 0 "[ . 1 . 2]"
1 21 PHE 3.496 0.304 17 0 "[ . 1 . 2]"
1 22 VAL 8.738 0.557 11 1 "[ . 1+ . 2]"
1 23 PHE 3.571 0.383 10 0 "[ . 1 . 2]"
1 25 CYS 0.130 0.080 8 0 "[ . 1 . 2]"
1 26 CYS 7.697 0.676 10 6 "[ * -* + . **2]"
1 27 SER 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 7 ILE HB 1 8 PRO HD2 . . 5.130 2.685 2.482 2.975 . 0 0 "[ . 1 . 2]" 2
2 1 7 ILE MG 1 8 PRO HD3 . . 4.370 2.791 2.017 3.637 . 0 0 "[ . 1 . 2]" 2
3 1 22 VAL QG 1 23 PHE QB . . 5.340 3.842 2.893 4.308 . 0 0 "[ . 1 . 2]" 2
4 1 7 ILE HB 1 8 PRO HD3 . . 5.130 1.867 1.793 1.915 . 0 0 "[ . 1 . 2]" 2
5 1 10 VAL HA 1 18 DAL HB1 . . 3.190 3.854 3.032 4.948 1.758 14 12 "[***-**** 1* *+.* 2]" 2
6 1 7 ILE MG 1 8 PRO HD2 . . 4.370 3.713 3.242 4.206 . 0 0 "[ . 1 . 2]" 2
7 1 21 PHE HA 1 21 PHE QD . . 4.460 3.633 3.397 3.713 . 0 0 "[ . 1 . 2]" 2
8 1 21 PHE QD 1 26 CYS HA . . 5.500 4.904 2.960 5.583 0.083 4 0 "[ . 1 . 2]" 2
9 1 19 PHE QD 1 20 GLN QG . . 5.500 2.909 1.976 4.240 . 0 0 "[ . 1 . 2]" 2
10 1 19 PHE QE 1 20 GLN HB2 . . 5.500 5.358 4.534 5.727 0.227 19 0 "[ . 1 . 2]" 2
11 1 19 PHE QE 1 20 GLN HB3 . . 5.500 5.013 4.058 5.634 0.134 11 0 "[ . 1 . 2]" 2
12 1 19 PHE QE 1 20 GLN QG . . 5.500 3.746 2.734 5.510 0.010 12 0 "[ . 1 . 2]" 2
13 1 21 PHE QE 1 22 VAL HA . . 5.500 5.087 3.886 5.804 0.304 17 0 "[ . 1 . 2]" 2
14 1 18 DAL HA 1 21 PHE QE . . 5.500 5.124 3.469 5.679 0.179 10 0 "[ . 1 . 2]" 2
15 1 22 VAL QG 1 23 PHE QD . . 3.980 3.770 2.294 4.163 0.183 11 0 "[ . 1 . 2]" 2
16 1 20 GLN HB3 1 21 PHE QD . . 5.500 3.840 2.815 5.341 . 0 0 "[ . 1 . 2]" 2
17 1 20 GLN QG 1 21 PHE QD . . 4.240 3.821 2.671 4.427 0.187 11 0 "[ . 1 . 2]" 2
18 1 20 GLN HB2 1 21 PHE QD . . 5.500 3.317 2.381 4.813 . 0 0 "[ . 1 . 2]" 2
19 1 12 HIS HD2 1 13 ASP QB . . 5.500 4.674 2.858 5.532 0.032 8 0 "[ . 1 . 2]" 2
20 1 20 GLN HA 1 21 PHE QD . . 5.500 5.103 4.590 5.505 0.005 20 0 "[ . 1 . 2]" 2
21 1 12 HIS H 1 13 ASP QB . . 5.500 3.864 3.328 4.789 . 0 0 "[ . 1 . 2]" 2
22 1 6 VAL HA 1 10 VAL H . . 5.060 3.923 2.843 5.068 0.008 1 0 "[ . 1 . 2]" 2
23 1 7 ILE H 1 7 ILE HB . . 4.000 2.630 2.216 3.484 . 0 0 "[ . 1 . 2]" 2
24 1 7 ILE H 1 7 ILE HG12 . . 5.000 3.609 1.891 4.378 . 0 0 "[ . 1 . 2]" 2
25 1 7 ILE H 1 7 ILE HG13 . . 5.000 2.969 1.870 4.067 . 0 0 "[ . 1 . 2]" 2
26 1 22 VAL QG 1 23 PHE H . . 4.650 3.461 2.635 3.726 . 0 0 "[ . 1 . 2]" 2
27 1 18 DAL HB1 1 19 PHE H . . 5.030 3.380 2.112 4.507 . 0 0 "[ . 1 . 2]" 2
28 1 16 MET H 1 16 MET HG3 . . 5.020 3.953 2.465 4.907 . 0 0 "[ . 1 . 2]" 2
29 1 6 VAL H 1 7 ILE MG . . 4.970 4.941 4.611 5.103 0.133 9 0 "[ . 1 . 2]" 2
30 1 18 DAL H 1 18 DAL HB1 . . 3.380 3.151 2.454 3.824 0.444 1 0 "[ . 1 . 2]" 2
31 1 13 ASP H 1 15 HIS H . . 3.980 3.717 2.583 4.164 0.184 9 0 "[ . 1 . 2]" 2
32 1 12 HIS H 1 13 ASP H . . 4.050 3.099 1.887 4.358 0.308 15 0 "[ . 1 . 2]" 2
33 1 10 VAL HB 1 11 DAL H . . 4.660 2.720 1.925 4.026 . 0 0 "[ . 1 . 2]" 2
34 1 20 GLN H 1 20 GLN HB2 . . 4.080 3.540 2.452 3.763 . 0 0 "[ . 1 . 2]" 2
35 1 22 VAL H 1 22 VAL HB . . 3.940 3.595 2.588 3.987 0.047 16 0 "[ . 1 . 2]" 2
36 1 6 VAL QG 1 7 ILE H . . 4.030 2.996 2.100 3.643 . 0 0 "[ . 1 . 2]" 2
37 1 6 VAL HB 1 7 ILE H . . 4.760 4.248 3.590 4.488 . 0 0 "[ . 1 . 2]" 2
38 1 10 VAL H 1 10 VAL HB . . 4.080 3.552 2.965 3.878 . 0 0 "[ . 1 . 2]" 2
39 1 10 VAL H 1 10 VAL MG2 . . 4.350 2.398 1.872 3.882 . 0 0 "[ . 1 . 2]" 2
40 1 10 VAL H 1 10 VAL MG1 . . 4.350 2.761 1.901 3.770 . 0 0 "[ . 1 . 2]" 2
41 1 16 MET H 1 16 MET HG2 . . 5.020 3.850 1.985 4.900 . 0 0 "[ . 1 . 2]" 2
42 1 16 MET H 1 16 MET HB2 . . 4.060 2.964 2.114 3.870 . 0 0 "[ . 1 . 2]" 2
43 1 16 MET H 1 16 MET HB3 . . 4.060 3.562 2.680 4.025 . 0 0 "[ . 1 . 2]" 2
44 1 12 HIS QB 1 13 ASP H . . 4.760 3.696 1.920 4.036 . 0 0 "[ . 1 . 2]" 2
45 1 16 MET HB2 1 17 ASN H . . 5.140 3.927 2.385 4.615 . 0 0 "[ . 1 . 2]" 2
46 1 16 MET HB3 1 17 ASN H . . 5.140 3.420 1.977 4.628 . 0 0 "[ . 1 . 2]" 2
47 1 22 VAL HB 1 23 PHE H . . 4.650 4.029 3.124 4.457 . 0 0 "[ . 1 . 2]" 2
48 1 18 DAL HB1 1 26 CYS HA . . 2.870 2.982 2.117 3.546 0.676 10 6 "[ * -* + . **2]" 2
49 1 14 CYS H 1 14 CYS HA . . 2.920 2.919 2.872 2.948 0.028 15 0 "[ . 1 . 2]" 2
50 1 6 VAL H 1 6 VAL HB . . 3.820 3.512 2.780 3.882 0.062 18 0 "[ . 1 . 2]" 2
51 1 23 PHE QB 1 26 CYS H . . 5.050 5.105 4.303 5.433 0.383 10 0 "[ . 1 . 2]" 2
52 1 23 PHE QB 1 25 CYS H . . 5.400 4.846 3.589 5.480 0.080 8 0 "[ . 1 . 2]" 2
53 1 20 GLN H 1 20 GLN HB3 . . 4.080 3.613 2.660 4.110 0.030 6 0 "[ . 1 . 2]" 2
54 1 20 GLN H 1 20 GLN QG . . 4.540 2.543 1.777 3.247 . 0 0 "[ . 1 . 2]" 2
55 1 13 ASP H 1 14 CYS H . . 4.860 2.166 1.838 3.613 . 0 0 "[ . 1 . 2]" 2
56 1 21 PHE QD 1 22 VAL QG . . 4.270 4.046 3.306 4.424 0.154 6 0 "[ . 1 . 2]" 2
57 1 19 PHE QD 1 22 VAL QG . . 3.420 3.709 3.494 3.977 0.557 11 1 "[ . 1+ . 2]" 2
58 1 21 PHE QD 1 22 VAL HA . . 5.500 3.671 3.095 4.016 . 0 0 "[ . 1 . 2]" 2
59 1 22 VAL HA 1 23 PHE QD . . 5.500 5.185 3.195 5.734 0.234 13 0 "[ . 1 . 2]" 2
60 1 22 VAL HB 1 23 PHE QD . . 5.500 4.900 4.209 5.416 . 0 0 "[ . 1 . 2]" 2
61 1 7 ILE H 1 7 ILE QG . . 4.360 2.764 1.756 3.627 . 0 0 "[ . 1 . 2]" 2
62 1 7 ILE H 1 8 PRO QD . . 4.710 1.736 1.657 1.787 . 0 0 "[ . 1 . 2]" 2
63 1 7 ILE HA 1 8 PRO QD . . 3.540 3.463 3.454 3.470 . 0 0 "[ . 1 . 2]" 2
64 1 7 ILE HB 1 8 PRO QD . . 4.520 1.829 1.775 1.888 . 0 0 "[ . 1 . 2]" 2
65 1 7 ILE MG 1 8 PRO QD . . 3.810 2.688 1.999 3.429 . 0 0 "[ . 1 . 2]" 2
66 1 7 ILE MD 1 8 PRO QD . . 5.350 3.091 1.978 3.642 . 0 0 "[ . 1 . 2]" 2
67 1 8 PRO QB 1 10 VAL HA . . 5.340 5.109 4.595 5.563 0.223 18 0 "[ . 1 . 2]" 2
68 1 8 PRO QG 1 10 VAL H . . 5.350 3.075 2.327 3.550 . 0 0 "[ . 1 . 2]" 2
69 1 8 PRO QG 1 10 VAL HA . . 4.910 4.801 4.484 5.042 0.132 17 0 "[ . 1 . 2]" 2
70 1 10 VAL H 1 10 VAL QG . . 3.440 1.974 1.865 2.172 . 0 0 "[ . 1 . 2]" 2
71 1 10 VAL QG 1 11 DAL H . . 5.440 2.682 1.865 3.643 . 0 0 "[ . 1 . 2]" 2
72 1 10 VAL QG 1 14 CYS QB . . 4.500 4.417 3.625 4.923 0.423 17 0 "[ . 1 . 2]" 2
73 1 14 CYS H 1 14 CYS QB . . 3.470 2.700 2.219 3.216 . 0 0 "[ . 1 . 2]" 2
74 1 14 CYS QB 1 15 HIS H . . 3.450 3.192 1.879 3.594 0.144 9 0 "[ . 1 . 2]" 2
75 1 14 CYS QB 1 15 HIS HD2 . . 5.340 4.185 1.960 5.406 0.066 15 0 "[ . 1 . 2]" 2
76 1 16 MET H 1 16 MET QB . . 3.560 2.756 2.089 3.415 . 0 0 "[ . 1 . 2]" 2
77 1 16 MET QB 1 16 MET QG . . 2.360 2.045 2.003 2.085 . 0 0 "[ . 1 . 2]" 2
78 1 16 MET QB 1 17 ASN H . . 4.430 3.144 1.935 4.048 . 0 0 "[ . 1 . 2]" 2
79 1 18 DAL HA 1 19 PHE QB . . 4.370 4.366 4.075 4.526 0.156 18 0 "[ . 1 . 2]" 2
80 1 19 PHE H 1 19 PHE QB . . 2.960 2.991 2.800 3.248 0.288 18 0 "[ . 1 . 2]" 2
81 1 19 PHE QB 1 20 GLN QB . . 4.630 4.090 3.556 4.569 . 0 0 "[ . 1 . 2]" 2
82 1 19 PHE QB 1 20 GLN QG . . 3.700 3.214 2.534 3.902 0.202 12 0 "[ . 1 . 2]" 2
83 1 19 PHE QB 1 22 VAL QG . . 4.080 3.605 3.437 3.805 . 0 0 "[ . 1 . 2]" 2
84 1 19 PHE QD 1 20 GLN QB . . 5.340 3.905 3.421 4.292 . 0 0 "[ . 1 . 2]" 2
85 1 20 GLN H 1 20 GLN QB . . 3.510 3.100 2.413 3.465 . 0 0 "[ . 1 . 2]" 2
86 1 20 GLN QB 1 21 PHE QE . . 5.340 3.621 2.770 5.055 . 0 0 "[ . 1 . 2]" 2
87 1 21 PHE QD 1 26 CYS QB . . 4.070 3.034 1.967 4.358 0.288 17 0 "[ . 1 . 2]" 2
88 1 21 PHE QE 1 26 CYS QB . . 5.180 3.389 1.984 4.914 . 0 0 "[ . 1 . 2]" 2
89 1 25 CYS H 1 25 CYS QB . . 3.520 2.349 2.223 2.808 . 0 0 "[ . 1 . 2]" 2
90 1 25 CYS H 1 26 CYS QB . . 5.340 4.186 3.816 4.928 . 0 0 "[ . 1 . 2]" 2
91 1 26 CYS H 1 26 CYS QB . . 3.650 2.346 2.088 2.851 . 0 0 "[ . 1 . 2]" 2
92 1 27 SER H 1 27 SER QB . . 3.500 2.711 2.102 3.361 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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