NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628669 |
6cej   |
30407 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cej
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 77
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 37.201
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0088
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0433
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ARG 0.456 0.076 3 0 "[ . 1 . 2]"
1 5 ARG 0.456 0.076 3 0 "[ . 1 . 2]"
1 6 GLN 0.003 0.003 18 0 "[ . 1 . 2]"
1 7 THR 0.511 0.115 20 0 "[ . 1 . 2]"
1 8 SER 0.560 0.115 20 0 "[ . 1 . 2]"
1 9 MET 0.195 0.109 4 0 "[ . 1 . 2]"
1 10 THR 0.214 0.109 4 0 "[ . 1 . 2]"
1 11 ASP 0.154 0.047 2 0 "[ . 1 . 2]"
1 12 PHE 0.252 0.115 6 0 "[ . 1 . 2]"
1 13 TYR 0.305 0.060 11 0 "[ . 1 . 2]"
1 14 HIS 0.282 0.060 11 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 14 HIS H 1 14 HIS HB2 3.799 . 5.603 2.962 2.385 3.554 . 0 0 "[ . 1 . 2]" 1
2 1 12 PHE H 1 12 PHE HB2 3.181 . 4.446 2.804 2.358 3.930 . 0 0 "[ . 1 . 2]" 1
3 1 12 PHE H 1 12 PHE HB3 2.906 . 3.962 3.382 2.418 4.077 0.115 6 0 "[ . 1 . 2]" 1
4 1 13 TYR H 1 13 TYR HB2 3.413 . 4.869 2.929 2.356 3.658 . 0 0 "[ . 1 . 2]" 1
5 1 13 TYR H 1 13 TYR HB3 2.997 . 4.120 3.303 2.459 4.097 . 0 0 "[ . 1 . 2]" 1
6 1 11 ASP H 1 11 ASP HB3 3.290 . 4.643 3.174 2.398 3.870 . 0 0 "[ . 1 . 2]" 1
7 1 11 ASP H 1 11 ASP HB2 3.086 . 4.277 2.808 2.207 3.940 . 0 0 "[ . 1 . 2]" 1
8 1 10 THR H 1 10 THR MG 3.299 . 4.659 3.204 1.931 4.013 0.008 12 0 "[ . 1 . 2]" 1
9 1 10 THR H 1 10 THR HB 3.106 . 4.312 3.332 2.522 3.767 . 0 0 "[ . 1 . 2]" 1
10 1 10 THR H 1 10 THR HA 2.929 . 4.001 2.796 2.262 2.917 . 0 0 "[ . 1 . 2]" 1
11 1 7 THR H 1 7 THR HB 3.066 . 4.241 2.959 2.456 4.051 . 0 0 "[ . 1 . 2]" 1
12 1 8 SER H 1 8 SER HB3 3.212 . 4.502 3.662 2.800 4.069 . 0 0 "[ . 1 . 2]" 1
13 1 8 SER H 1 8 SER HB2 3.152 . 4.394 3.077 2.426 3.974 . 0 0 "[ . 1 . 2]" 1
14 1 9 MET H 1 9 MET HA 2.462 . 3.220 2.865 2.265 2.943 . 0 0 "[ . 1 . 2]" 1
15 1 6 GLN H 1 6 GLN HB2 2.922 . 3.989 3.087 2.365 3.992 0.003 18 0 "[ . 1 . 2]" 1
16 1 9 MET H 1 9 MET HG2 3.880 . 5.762 3.092 1.975 4.691 0.023 14 0 "[ . 1 . 2]" 1
17 1 9 MET H 1 9 MET HB3 3.593 . 5.207 3.465 2.524 4.147 . 0 0 "[ . 1 . 2]" 1
18 1 9 MET H 1 9 MET HB2 2.869 . 3.898 2.683 2.317 3.663 . 0 0 "[ . 1 . 2]" 1
19 1 6 GLN H 1 6 GLN HB3 3.215 . 4.507 3.386 2.460 4.095 . 0 0 "[ . 1 . 2]" 1
20 1 13 TYR H 1 13 TYR QD 3.667 . 5.348 3.746 2.385 4.522 . 0 0 "[ . 1 . 2]" 1
21 1 12 PHE HA 1 12 PHE QD 3.334 . 4.723 2.763 2.486 3.732 . 0 0 "[ . 1 . 2]" 1
22 1 12 PHE HB2 1 12 PHE QD 3.432 . 4.904 2.378 2.265 2.546 . 0 0 "[ . 1 . 2]" 1
23 1 12 PHE HB3 1 12 PHE QD 3.365 . 4.780 2.416 2.284 2.583 . 0 0 "[ . 1 . 2]" 1
24 1 13 TYR HB2 1 13 TYR QD 3.200 . 4.480 2.432 2.287 2.594 . 0 0 "[ . 1 . 2]" 1
25 1 13 TYR HB3 1 13 TYR QD 3.229 . 4.533 2.391 2.289 2.581 . 0 0 "[ . 1 . 2]" 1
26 1 7 THR HB 1 7 THR MG 2.448 . 3.197 2.134 2.127 2.141 . 0 0 "[ . 1 . 2]" 1
27 1 5 ARG HA 1 5 ARG HB2 2.939 . 4.019 2.687 2.389 3.030 . 0 0 "[ . 1 . 2]" 1
28 1 5 ARG HA 1 5 ARG HB3 2.711 . 3.630 2.632 2.387 3.030 . 0 0 "[ . 1 . 2]" 1
29 1 10 THR HA 1 10 THR MG 2.824 . 3.821 2.478 2.208 3.224 . 0 0 "[ . 1 . 2]" 1
30 1 7 THR HA 1 7 THR MG 2.770 . 3.729 2.403 2.215 3.220 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 5 ARG HB2 3.108 . 4.315 3.083 2.320 3.969 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG H 1 5 ARG HB3 3.284 . 4.632 3.221 2.327 3.881 . 0 0 "[ . 1 . 2]" 1
33 1 3 LYS H 1 3 LYS HA 2.709 . 3.626 2.843 2.258 2.947 . 0 0 "[ . 1 . 2]" 1
34 1 5 ARG HA 1 6 GLN H 2.300 . 2.961 2.287 2.124 2.961 . 0 0 "[ . 1 . 2]" 1
35 1 7 THR HA 1 8 SER H 2.441 . 3.186 2.288 2.124 2.801 . 0 0 "[ . 1 . 2]" 1
36 1 7 THR HB 1 8 SER H 3.102 . 4.305 3.992 2.010 4.420 0.115 20 0 "[ . 1 . 2]" 1
37 1 6 GLN HA 1 7 THR H 2.413 . 3.141 2.402 2.097 2.927 . 0 0 "[ . 1 . 2]" 1
38 1 10 THR HA 1 11 ASP H 2.649 . 3.526 3.193 2.435 3.573 0.047 2 0 "[ . 1 . 2]" 1
39 1 10 THR HB 1 11 ASP H 4.088 . 6.177 3.838 2.283 4.581 . 0 0 "[ . 1 . 2]" 1
40 1 11 ASP HA 1 12 PHE H 2.710 . 3.628 2.767 2.107 3.554 . 0 0 "[ . 1 . 2]" 1
41 1 13 TYR HA 1 14 HIS H 3.028 . 4.174 2.505 2.092 3.566 . 0 0 "[ . 1 . 2]" 1
42 1 8 SER HB3 1 9 MET H 3.475 . 4.985 3.931 2.780 4.628 . 0 0 "[ . 1 . 2]" 1
43 1 8 SER HB2 1 9 MET H 3.745 . 5.498 3.946 2.726 4.487 . 0 0 "[ . 1 . 2]" 1
44 1 12 PHE HB2 1 13 TYR H 3.783 . 5.572 3.899 2.200 4.611 . 0 0 "[ . 1 . 2]" 1
45 1 11 ASP HB3 1 12 PHE H 3.759 . 5.526 3.860 2.753 4.498 . 0 0 "[ . 1 . 2]" 1
46 1 11 ASP HB2 1 12 PHE H 3.589 . 5.199 3.901 2.191 4.605 . 0 0 "[ . 1 . 2]" 1
47 1 9 MET HB3 1 10 THR H 3.722 . 5.454 4.338 4.065 4.622 . 0 0 "[ . 1 . 2]" 1
48 1 9 MET HB2 1 10 THR H 3.773 . 5.553 4.189 3.147 4.525 . 0 0 "[ . 1 . 2]" 1
49 1 10 THR MG 1 11 ASP H 5.353 . 8.935 3.757 2.092 4.406 . 0 0 "[ . 1 . 2]" 1
50 1 6 GLN HB3 1 7 THR H 3.538 . 5.102 3.937 2.261 4.480 . 0 0 "[ . 1 . 2]" 1
51 1 13 TYR H 1 14 HIS H 3.223 . 4.522 3.614 1.864 4.572 0.060 11 0 "[ . 1 . 2]" 1
52 1 9 MET H 1 10 THR H 3.016 . 4.153 3.217 2.261 4.157 0.004 19 0 "[ . 1 . 2]" 1
53 1 13 TYR HB3 1 14 HIS H 4.368 . 6.753 3.662 1.944 4.440 0.039 2 0 "[ . 1 . 2]" 1
54 1 9 MET HA 1 10 THR H 2.493 . 3.270 2.741 2.199 3.379 0.109 4 0 "[ . 1 . 2]" 1
55 1 12 PHE HB3 1 13 TYR H 3.282 . 4.628 3.595 1.912 4.504 0.024 9 0 "[ . 1 . 2]" 1
56 1 2 ARG HA 1 3 LYS H 2.791 . 3.765 2.743 2.132 3.569 . 0 0 "[ . 1 . 2]" 1
57 1 8 SER HB3 1 11 ASP H 4.282 . 6.574 4.971 2.704 6.618 0.044 8 0 "[ . 1 . 2]" 1
58 1 8 SER HB2 1 11 ASP H 4.224 . 6.454 5.144 3.076 6.461 0.007 3 0 "[ . 1 . 2]" 1
59 1 6 GLN HB2 1 7 THR H 3.895 . 5.792 4.003 2.601 4.639 . 0 0 "[ . 1 . 2]" 1
60 1 5 ARG HB3 1 6 GLN H 3.417 . 4.877 3.880 2.793 4.650 . 0 0 "[ . 1 . 2]" 1
61 1 3 LYS H 1 3 LYS HB2 3.242 . 4.556 2.970 2.359 4.010 . 0 0 "[ . 1 . 2]" 1
62 1 5 ARG HB2 1 6 GLN H 3.583 . 5.188 3.835 2.059 4.546 . 0 0 "[ . 1 . 2]" 1
63 1 3 LYS H 1 3 LYS HB3 3.578 . 5.178 3.278 2.441 4.101 . 0 0 "[ . 1 . 2]" 1
64 1 7 THR MG 1 8 SER H 3.706 . 5.423 3.522 2.254 4.315 . 0 0 "[ . 1 . 2]" 1
65 1 7 THR H 1 7 THR MG 3.333 . 4.722 3.269 1.914 4.011 0.030 20 0 "[ . 1 . 2]" 1
66 1 8 SER HB2 1 10 THR H 4.140 . 6.282 4.158 2.480 5.428 . 0 0 "[ . 1 . 2]" 1
67 1 8 SER HB3 1 10 THR H 4.312 . 6.636 4.150 2.599 5.062 . 0 0 "[ . 1 . 2]" 1
68 1 12 PHE HA 1 13 TYR H 2.516 . 3.308 2.416 2.004 2.773 . 0 0 "[ . 1 . 2]" 1
69 1 4 ARG HA 1 5 ARG H 2.133 . 2.702 2.397 2.067 2.770 0.068 20 0 "[ . 1 . 2]" 1
70 1 4 ARG H 1 4 ARG HB3 2.787 . 3.758 2.743 2.200 3.303 . 0 0 "[ . 1 . 2]" 1
71 1 4 ARG H 1 4 ARG HB2 2.709 . 3.626 2.627 2.137 3.532 . 0 0 "[ . 1 . 2]" 1
72 1 4 ARG H 1 4 ARG HG2 3.340 . 4.735 2.458 1.869 3.440 0.076 3 0 "[ . 1 . 2]" 1
73 1 5 ARG HA 1 5 ARG QG 3.225 . 4.525 2.789 2.389 3.359 . 0 0 "[ . 1 . 2]" 1
74 1 6 GLN HB2 1 6 GLN QG 2.604 . 3.451 2.321 2.155 2.389 . 0 0 "[ . 1 . 2]" 1
75 1 6 GLN HB3 1 6 GLN QG 2.487 . 3.260 2.318 2.159 2.395 . 0 0 "[ . 1 . 2]" 1
76 1 6 GLN H 1 6 GLN QG 3.671 . 5.355 3.071 2.019 4.164 . 0 0 "[ . 1 . 2]" 1
77 1 5 ARG QG 1 6 GLN H 3.911 . 5.823 3.781 2.905 4.464 . 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 2
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 83.429
_Distance_constraint_stats_list.Viol_max 0.305
_Distance_constraint_stats_list.Viol_rms 0.1133
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1043
_Distance_constraint_stats_list.Viol_average_violations_only 0.1814
_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 8 SER 4.171 0.305 19 0 "[ . 1 . 2]"
1 10 THR 4.171 0.305 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 8 SER O 1 10 THR H 1.800 . 2.300 2.157 1.871 2.418 0.118 4 0 "[ . 1 . 2]" 2
2 1 8 SER O 1 10 THR N 2.800 2.800 3.300 2.600 2.495 2.782 0.305 19 0 "[ . 1 . 2]" 2
stop_
save_
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