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 |
|
|
381829 |
1j8z   |
5110 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j8z
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 81
_Distance_constraint_stats_list.Viol_count 638
_Distance_constraint_stats_list.Viol_total 2614.884
_Distance_constraint_stats_list.Viol_max 1.112
_Distance_constraint_stats_list.Viol_rms 0.1480
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0560
_Distance_constraint_stats_list.Viol_average_violations_only 0.1708
_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 ILE 19.271 1.048 11 11 "[ ***. *1+***. * 2-* ]"
1 3 TRP 23.426 1.048 11 11 "[ ***. *1+***. * 2-* ]"
1 4 GLY 1.408 0.161 6 0 "[ . 1 . 2 ]"
1 5 BCX 10.099 0.400 14 0 "[ . 1 . 2 ]"
1 6 SER 16.458 0.427 4 0 "[ . 1 . 2 ]"
1 7 GLY 3.795 0.149 23 0 "[ . 1 . 2 ]"
1 8 LYS 17.862 0.772 20 21 "[*-**.****1*********+** *]"
1 9 LEU 20.567 0.772 20 21 "[*-**.****1*********+** *]"
1 10 ILE 22.189 1.112 17 7 "[ *. -1** * + * ]"
1 11 CYS 18.357 1.112 17 6 "[ *. -1* * + * ]"
1 12 THR 20.722 0.914 12 5 "[ -. *1*+ . * ]"
1 13 THR 13.022 0.914 12 4 "[ * . 1 + . * - ]"
1 14 ALA 8.776 0.791 2 3 "[ + . 1 . * - ]"
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 ILE H 1 2 ILE HA . 2.800 3.800 3.033 2.938 3.084 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 ILE H 1 2 ILE HB . 2.800 3.800 3.433 2.777 3.952 0.152 7 0 "[ . 1 . 2 ]" 1
3 1 2 ILE H 1 3 TRP H . 2.800 3.800 3.845 3.724 3.928 0.128 20 0 "[ . 1 . 2 ]" 1
4 1 2 ILE HA 1 3 TRP H . . 2.800 2.144 2.022 2.388 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 ILE HA 1 3 TRP HD1 . 3.800 5.500 4.309 3.714 5.652 0.152 7 0 "[ . 1 . 2 ]" 1
6 1 2 ILE HB 1 3 TRP H . 3.200 4.200 4.226 3.601 4.346 0.146 1 0 "[ . 1 . 2 ]" 1
7 1 2 ILE HB 1 3 TRP HD1 . 3.800 5.500 5.556 5.513 5.636 0.136 11 0 "[ . 1 . 2 ]" 1
8 1 2 ILE MG 1 3 TRP H . 3.800 8.000 4.014 3.202 4.394 0.598 2 2 "[ + . 1 - . 2 ]" 1
9 1 2 ILE MG 1 3 TRP HD1 . 3.800 8.000 5.308 3.183 6.280 0.617 2 1 "[ + . 1 . 2 ]" 1
10 1 2 ILE QG 1 3 TRP H . 3.800 8.000 4.498 3.408 5.075 0.392 4 0 "[ . 1 . 2 ]" 1
11 1 2 ILE MD 1 3 TRP H . 3.800 5.500 3.874 2.752 4.530 1.048 11 7 "[ -*. *1+ **. 2 * ]" 1
12 1 2 ILE MD 1 3 TRP HD1 . 3.800 8.000 4.671 2.786 6.589 1.014 14 3 "[ . 1 +. * 2- ]" 1
13 1 3 TRP H 1 3 TRP HA . . 2.800 2.983 2.865 3.041 0.241 13 0 "[ . 1 . 2 ]" 1
14 1 3 TRP H 1 3 TRP QB . 2.400 3.580 2.799 2.396 3.351 0.004 15 0 "[ . 1 . 2 ]" 1
15 1 3 TRP HA 1 4 GLY QA . 3.640 4.760 4.047 3.959 4.339 . 0 0 "[ . 1 . 2 ]" 1
16 1 4 GLY H 1 4 GLY QA . 2.460 3.490 2.436 2.299 2.607 0.161 6 0 "[ . 1 . 2 ]" 1
17 1 4 GLY QA 1 5 BCX HA . 3.800 5.500 4.151 4.118 4.210 . 0 0 "[ . 1 . 2 ]" 1
18 1 5 BCX HA 1 6 SER H . 2.800 3.800 4.141 3.977 4.200 0.400 14 0 "[ . 1 . 2 ]" 1
19 1 5 BCX HA 1 11 CYS HA . 3.800 5.500 5.574 5.400 5.668 0.168 7 0 "[ . 1 . 2 ]" 1
20 1 6 SER H 1 6 SER HA . 2.800 3.800 3.070 3.036 3.098 . 0 0 "[ . 1 . 2 ]" 1
21 1 6 SER H 1 6 SER QB . 2.840 3.890 2.519 2.413 2.567 0.427 4 0 "[ . 1 . 2 ]" 1
22 1 6 SER H 1 6 SER HG . 3.800 5.500 4.540 4.279 4.737 . 0 0 "[ . 1 . 2 ]" 1
23 1 6 SER H 1 7 GLY H . 2.800 3.800 3.809 3.631 3.877 0.077 4 0 "[ . 1 . 2 ]" 1
24 1 6 SER H 1 8 LYS H . 3.800 5.500 4.165 3.775 4.456 0.025 10 0 "[ . 1 . 2 ]" 1
25 1 6 SER HA 1 7 GLY H . . 2.800 2.230 2.080 2.313 . 0 0 "[ . 1 . 2 ]" 1
26 1 6 SER HA 1 7 GLY QA . 3.800 5.500 4.019 3.974 4.034 . 0 0 "[ . 1 . 2 ]" 1
27 1 6 SER HA 1 8 LYS H . 3.800 5.500 4.324 4.218 4.400 . 0 0 "[ . 1 . 2 ]" 1
28 1 6 SER QB 1 7 GLY H . 3.330 4.510 4.057 3.948 4.089 . 0 0 "[ . 1 . 2 ]" 1
29 1 6 SER HG 1 7 GLY H . 3.800 5.500 4.651 4.100 5.311 . 0 0 "[ . 1 . 2 ]" 1
30 1 7 GLY H 1 7 GLY QA . 2.300 3.490 2.578 2.553 2.591 . 0 0 "[ . 1 . 2 ]" 1
31 1 7 GLY H 1 8 LYS H . . 2.800 2.491 2.396 2.623 . 0 0 "[ . 1 . 2 ]" 1
32 1 7 GLY H 1 9 LEU H . 3.800 5.500 3.704 3.651 3.746 0.149 23 0 "[ . 1 . 2 ]" 1
33 1 7 GLY H 1 9 LEU QB . 3.800 6.100 5.673 5.588 5.728 . 0 0 "[ . 1 . 2 ]" 1
34 1 7 GLY QA 1 8 LYS H . 2.740 3.880 2.699 2.660 2.739 0.080 1 0 "[ . 1 . 2 ]" 1
35 1 8 LYS H 1 8 LYS HA . 2.800 3.800 3.000 2.972 3.019 . 0 0 "[ . 1 . 2 ]" 1
36 1 8 LYS H 1 9 LEU QB . 3.800 5.500 5.032 4.994 5.053 . 0 0 "[ . 1 . 2 ]" 1
37 1 8 LYS HA 1 9 LEU H . 2.800 3.800 3.624 3.592 3.688 . 0 0 "[ . 1 . 2 ]" 1
38 1 8 LYS QB 1 9 LEU H . 2.800 3.800 2.099 2.028 2.325 0.772 20 21 "[*-**.****1*********+** *]" 1
39 1 8 LYS QD 1 9 LEU H . 3.800 6.380 4.327 3.786 5.030 0.014 4 0 "[ . 1 . 2 ]" 1
40 1 9 LEU H 1 9 LEU HA . 2.800 3.800 2.999 2.942 3.044 . 0 0 "[ . 1 . 2 ]" 1
41 1 9 LEU H 1 10 ILE H . 2.800 3.800 3.854 3.802 3.895 0.095 20 0 "[ . 1 . 2 ]" 1
42 1 9 LEU HA 1 10 ILE H . 2.200 3.300 2.231 2.200 2.266 . 17 0 "[ . 1 . 2 ]" 1
43 1 9 LEU QB 1 10 ILE H . 3.800 5.500 4.002 3.968 4.055 . 0 0 "[ . 1 . 2 ]" 1
44 1 9 LEU HG 1 10 ILE H . 3.800 5.500 4.013 3.774 5.423 0.026 11 0 "[ . 1 . 2 ]" 1
45 1 10 ILE H 1 10 ILE HA . 2.800 3.800 2.809 2.745 2.879 0.055 4 0 "[ . 1 . 2 ]" 1
46 1 10 ILE H 1 10 ILE HB . 2.800 3.800 3.574 2.651 3.785 0.149 17 0 "[ . 1 . 2 ]" 1
47 1 10 ILE H 1 11 CYS H . 3.800 4.800 4.642 4.322 4.755 . 0 0 "[ . 1 . 2 ]" 1
48 1 10 ILE HA 1 11 CYS H . . 2.800 2.150 1.986 2.275 . 0 0 "[ . 1 . 2 ]" 1
49 1 10 ILE HA 1 11 CYS HA . 3.800 5.500 4.439 4.367 4.492 . 0 0 "[ . 1 . 2 ]" 1
50 1 10 ILE HA 1 11 CYS QB . 3.590 5.160 4.365 4.238 4.658 . 0 0 "[ . 1 . 2 ]" 1
51 1 10 ILE HB 1 11 CYS H . 2.800 4.800 3.135 2.724 4.293 0.076 8 0 "[ . 1 . 2 ]" 1
52 1 10 ILE HB 1 12 THR H . 3.800 5.500 4.564 3.891 5.553 0.053 11 0 "[ . 1 . 2 ]" 1
53 1 10 ILE MG 1 11 CYS H . 3.800 6.530 3.682 3.231 4.335 0.569 4 2 "[ +. -1 . 2 ]" 1
54 1 10 ILE QG 1 11 CYS H . 3.800 6.380 4.289 3.041 4.991 0.759 17 1 "[ . 1 . + 2 ]" 1
55 1 10 ILE MD 1 11 CYS H . 3.800 5.500 4.037 2.688 4.627 1.112 17 4 "[ . 1* * + - ]" 1
56 1 10 ILE MD 1 11 CYS HA . 3.800 6.400 4.688 3.816 5.277 . 0 0 "[ . 1 . 2 ]" 1
57 1 10 ILE MD 1 12 THR H . 3.800 5.690 3.662 2.898 4.795 0.902 9 5 "[ *. +1*- . * ]" 1
58 1 10 ILE MD 1 12 THR HG1 . 3.800 6.530 4.664 2.937 5.482 0.863 9 2 "[ -. +1 . 2 ]" 1
59 1 11 CYS H 1 11 CYS HA . 2.800 3.800 3.020 2.945 3.050 . 0 0 "[ . 1 . 2 ]" 1
60 1 11 CYS H 1 11 CYS QB . 2.650 3.830 2.788 2.268 3.367 0.382 17 0 "[ . 1 . 2 ]" 1
61 1 11 CYS H 1 12 THR H . 2.800 3.800 3.718 2.784 3.944 0.144 2 0 "[ . 1 . 2 ]" 1
62 1 11 CYS H 1 12 THR MG . 3.800 6.530 4.258 3.135 5.004 0.665 20 1 "[ . 1 . + ]" 1
63 1 11 CYS HA 1 12 THR H . . 2.800 2.336 2.171 2.658 . 0 0 "[ . 1 . 2 ]" 1
64 1 11 CYS HA 1 12 THR MG . 3.800 6.220 4.380 4.114 4.833 . 0 0 "[ . 1 . 2 ]" 1
65 1 11 CYS QB 1 12 THR H . 3.800 5.500 3.879 3.606 4.097 0.194 22 0 "[ . 1 . 2 ]" 1
66 1 12 THR H 1 12 THR HA . . 2.800 2.932 2.849 3.028 0.228 10 0 "[ . 1 . 2 ]" 1
67 1 12 THR H 1 12 THR HB . 2.800 3.800 3.723 2.956 3.960 0.160 9 0 "[ . 1 . 2 ]" 1
68 1 12 THR HA 1 14 ALA H . 3.800 5.500 5.181 4.132 5.594 0.094 14 0 "[ . 1 . 2 ]" 1
69 1 12 THR HB 1 13 THR H . 2.800 3.800 3.683 2.782 4.098 0.298 12 0 "[ . 1 . 2 ]" 1
70 1 12 THR MG 1 13 THR H . 3.800 5.500 4.098 2.886 4.268 0.914 12 1 "[ . 1 + . 2 ]" 1
71 1 12 THR HG1 1 13 THR H . 3.800 5.500 4.163 3.379 4.445 0.421 9 0 "[ . 1 . 2 ]" 1
72 1 12 THR HG1 1 13 THR HA . 3.800 5.500 4.697 4.337 5.646 0.146 9 0 "[ . 1 . 2 ]" 1
73 1 12 THR HG1 1 13 THR HG1 . 3.800 5.500 5.376 4.768 5.592 0.092 6 0 "[ . 1 . 2 ]" 1
74 1 12 THR HG1 1 14 ALA H . 3.800 5.500 5.379 3.782 5.760 0.260 24 0 "[ . 1 . 2 ]" 1
75 1 13 THR H 1 13 THR HA . 2.800 3.800 3.033 2.970 3.074 . 0 0 "[ . 1 . 2 ]" 1
76 1 13 THR H 1 13 THR HB . 2.800 3.800 3.588 2.733 3.905 0.105 4 0 "[ . 1 . 2 ]" 1
77 1 13 THR H 1 14 ALA H . 2.800 3.800 3.497 2.467 3.973 0.333 11 0 "[ . 1 . 2 ]" 1
78 1 13 THR H 1 14 ALA MB . 3.800 6.530 4.575 3.916 4.969 . 0 0 "[ . 1 . 2 ]" 1
79 1 13 THR HB 1 14 ALA H . 2.800 3.800 3.662 2.708 4.062 0.262 20 0 "[ . 1 . 2 ]" 1
80 1 13 THR MG 1 14 ALA H . 3.800 5.500 3.912 3.009 4.200 0.791 2 3 "[ + . 1 . * - ]" 1
81 1 13 THR HG1 1 14 ALA H . 3.800 5.500 4.668 3.715 5.040 0.085 14 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 3
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 26.584
_Distance_constraint_stats_list.Viol_max 0.107
_Distance_constraint_stats_list.Viol_rms 0.0272
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.0277
_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 5 BCX 1.108 0.107 4 0 "[ . 1 . 2 ]"
1 11 CYS 1.108 0.107 4 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 5 BCX CB 1 11 CYS SG . 3.000 3.100 3.099 3.047 3.130 0.030 2 0 "[ . 1 . 2 ]" 2
2 1 5 BCX SG 1 11 CYS CB . 3.000 3.100 3.119 3.062 3.207 0.107 4 0 "[ . 1 . 2 ]" 2
3 1 5 BCX SG 1 11 CYS SG . . 2.100 1.996 1.986 2.008 0.014 22 0 "[ . 1 . 2 ]" 2
stop_
save_
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