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 |
|
|
596816 |
2n6v   |
25783 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n6v
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 115
_Distance_constraint_stats_list.Viol_count 272
_Distance_constraint_stats_list.Viol_total 1387.256
_Distance_constraint_stats_list.Viol_max 1.574
_Distance_constraint_stats_list.Viol_rms 0.1200
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0302
_Distance_constraint_stats_list.Viol_average_violations_only 0.2550
_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 GLY 2.008 0.572 6 2 "[ .+ -1 . 2]"
1 2 PRO 4.412 0.427 9 0 "[ . 1 . 2]"
1 3 THR 4.605 0.432 17 0 "[ . 1 . 2]"
1 4 PRO 1.208 0.181 9 0 "[ . 1 . 2]"
1 5 MET 7.204 0.931 20 3 "[ * . 1 . -+]"
1 6 VAL 4.974 0.773 15 3 "[ -*. 1 + 2]"
1 7 GLY 1.584 0.288 7 0 "[ . 1 . 2]"
1 8 LEU 4.455 0.522 7 1 "[ . + 1 . 2]"
1 9 ASP 1.263 0.572 6 2 "[ .+ -1 . 2]"
1 10 SER 3.686 0.395 1 0 "[ . 1 . 2]"
1 11 VAL 0.045 0.045 18 0 "[ . 1 . 2]"
1 12 SER 0.279 0.105 2 0 "[ . 1 . 2]"
1 13 GLY 4.609 0.311 1 0 "[ . 1 . 2]"
1 14 GLN 7.066 0.953 9 5 "[ . +* ** - 2]"
1 15 TYR 2.517 0.869 16 2 "[ . 1 .+ - 2]"
1 16 TRP 22.574 1.574 10 17 "[****.***-+*** * ****]"
1 17 ASP 0.070 0.070 17 0 "[ . 1 . 2]"
1 18 GLN 12.589 0.699 12 7 "[** . 1 +**- * 2]"
1 19 HIS 13.721 0.699 12 7 "[** . 1 +*** - 2]"
1 20 ALA 1.932 0.530 17 1 "[ . 1 . + 2]"
1 21 PRO 0.383 0.160 20 0 "[ . 1 . 2]"
1 22 LEU 1.344 0.577 13 1 "[ . 1 + . 2]"
1 23 ALA 1.229 0.577 13 1 "[ . 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 GLY H1 1 9 ASP QB . . 2.750 2.297 2.013 3.322 0.572 6 2 "[ .+ -1 . 2]" 1
2 1 1 GLY HA2 1 2 PRO HD2 . . 3.190 3.144 2.867 3.378 0.188 9 0 "[ . 1 . 2]" 1
3 1 1 GLY HA2 1 2 PRO HD3 . . 2.800 2.284 2.007 2.545 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 2 PRO HD2 . . 3.320 2.536 2.309 3.323 0.003 6 0 "[ . 1 . 2]" 1
5 1 1 GLY HA3 1 2 PRO HD3 . . 2.970 2.792 2.503 2.957 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLY HA3 1 17 ASP HA . . 2.970 1.995 1.858 2.195 . 0 0 "[ . 1 . 2]" 1
7 1 1 GLY HA3 1 17 ASP QB . . 3.660 2.479 2.057 3.730 0.070 17 0 "[ . 1 . 2]" 1
8 1 2 PRO HA 1 3 THR H . . 3.100 3.214 2.222 3.527 0.427 9 0 "[ . 1 . 2]" 1
9 1 3 THR H 1 3 THR MG . . 4.010 2.252 1.912 3.161 . 0 0 "[ . 1 . 2]" 1
10 1 3 THR HA 1 4 PRO HD2 . . 2.970 2.848 2.570 3.124 0.154 13 0 "[ . 1 . 2]" 1
11 1 3 THR HA 1 4 PRO HD3 . . 2.670 2.269 2.110 2.478 . 0 0 "[ . 1 . 2]" 1
12 1 3 THR HB 1 4 PRO HD2 . . 2.840 1.963 1.871 2.104 . 0 0 "[ . 1 . 2]" 1
13 1 3 THR HB 1 5 MET H . . 3.400 2.636 2.162 3.832 0.432 17 0 "[ . 1 . 2]" 1
14 1 3 THR MG 1 4 PRO HD2 . . 4.450 3.485 3.075 3.773 . 0 0 "[ . 1 . 2]" 1
15 1 3 THR MG 1 16 TRP HE3 . . 5.180 4.324 4.037 4.913 . 0 0 "[ . 1 . 2]" 1
16 1 3 THR MG 1 18 GLN HA . . 4.350 3.518 2.908 4.303 . 0 0 "[ . 1 . 2]" 1
17 1 4 PRO HA 1 5 MET H . . 3.280 3.240 3.055 3.461 0.181 9 0 "[ . 1 . 2]" 1
18 1 4 PRO HA 1 15 TYR QD . . 4.090 2.896 2.156 3.315 . 0 0 "[ . 1 . 2]" 1
19 1 4 PRO HA 1 15 TYR QE . . 4.660 3.267 2.810 4.133 . 0 0 "[ . 1 . 2]" 1
20 1 4 PRO HD2 1 5 MET H . . 3.710 2.832 2.364 3.608 . 0 0 "[ . 1 . 2]" 1
21 1 5 MET H 1 5 MET QB . . 3.320 2.377 2.172 2.688 . 0 0 "[ . 1 . 2]" 1
22 1 5 MET H 1 5 MET QG . . 4.190 2.948 2.201 3.809 . 0 0 "[ . 1 . 2]" 1
23 1 5 MET H 1 15 TYR HB3 . . 3.920 3.400 2.909 3.813 . 0 0 "[ . 1 . 2]" 1
24 1 5 MET H 1 15 TYR QD . . 4.270 3.159 2.441 4.462 0.192 12 0 "[ . 1 . 2]" 1
25 1 5 MET HA 1 6 VAL H . . 2.750 2.259 2.063 2.409 . 0 0 "[ . 1 . 2]" 1
26 1 5 MET QB 1 6 VAL H . . 4.090 3.547 3.117 3.822 . 0 0 "[ . 1 . 2]" 1
27 1 5 MET QB 1 16 TRP HD1 . . 3.490 3.051 2.677 3.775 0.285 7 0 "[ . 1 . 2]" 1
28 1 5 MET QB 1 16 TRP HE3 . . 4.320 4.453 3.532 5.251 0.931 20 3 "[ * . 1 . -+]" 1
29 1 5 MET QG 1 6 VAL H . . 5.260 4.342 3.802 5.047 . 0 0 "[ . 1 . 2]" 1
30 1 6 VAL H 1 6 VAL HB . . 2.920 2.871 2.275 3.693 0.773 15 3 "[ -*. 1 + 2]" 1
31 1 6 VAL H 1 6 VAL MG1 . . 3.630 2.694 1.937 3.805 0.175 13 0 "[ . 1 . 2]" 1
32 1 6 VAL HA 1 7 GLY H . . 2.620 2.195 1.974 2.329 . 0 0 "[ . 1 . 2]" 1
33 1 6 VAL HA 1 15 TYR HA . . 3.020 2.330 2.024 2.822 . 0 0 "[ . 1 . 2]" 1
34 1 6 VAL HA 1 15 TYR QD . . 3.580 2.707 2.250 3.086 . 0 0 "[ . 1 . 2]" 1
35 1 6 VAL HB 1 7 GLY H . . 4.220 3.750 2.555 4.220 0.000 5 0 "[ . 1 . 2]" 1
36 1 6 VAL MG1 1 15 TYR QD . . 4.880 3.779 2.485 4.829 . 0 0 "[ . 1 . 2]" 1
37 1 6 VAL MG1 1 15 TYR QE . . 4.570 3.370 2.216 4.215 . 0 0 "[ . 1 . 2]" 1
38 1 6 VAL MG2 1 7 GLY H . . 4.010 3.342 2.232 4.294 0.284 2 0 "[ . 1 . 2]" 1
39 1 7 GLY H 1 15 TYR HA . . 2.890 2.280 1.818 2.826 . 0 0 "[ . 1 . 2]" 1
40 1 7 GLY HA2 1 8 LEU H . . 3.490 2.904 2.611 3.427 . 0 0 "[ . 1 . 2]" 1
41 1 7 GLY HA2 1 16 TRP HE1 . . 4.960 4.079 3.791 4.412 . 0 0 "[ . 1 . 2]" 1
42 1 7 GLY HA3 1 8 LEU H . . 3.190 2.381 2.081 3.478 0.288 7 0 "[ . 1 . 2]" 1
43 1 7 GLY HA3 1 16 TRP HE1 . . 4.140 2.623 2.207 3.121 . 0 0 "[ . 1 . 2]" 1
44 1 8 LEU H 1 8 LEU HB2 . . 3.630 2.761 2.091 3.964 0.334 12 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 8 LEU HB3 . . 3.490 3.315 2.174 4.012 0.522 7 1 "[ . + 1 . 2]" 1
46 1 8 LEU H 1 8 LEU HG . . 4.060 3.260 2.261 4.366 0.306 8 0 "[ . 1 . 2]" 1
47 1 8 LEU H 1 16 TRP HD1 . . 4.010 3.860 2.975 4.333 0.323 16 0 "[ . 1 . 2]" 1
48 1 8 LEU HA 1 8 LEU MD1 . . 4.480 3.485 2.133 4.029 . 0 0 "[ . 1 . 2]" 1
49 1 8 LEU HA 1 8 LEU MD2 . . 4.220 2.867 2.009 4.156 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU HA 1 9 ASP H . . 2.490 2.205 1.956 2.425 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU MD1 1 9 ASP H . . 4.930 4.159 2.265 5.001 0.071 14 0 "[ . 1 . 2]" 1
52 1 9 ASP H 1 9 ASP QB . . 2.890 2.389 1.920 2.849 . 0 0 "[ . 1 . 2]" 1
53 1 9 ASP HA 1 10 SER H . . 2.670 2.373 2.044 2.717 0.047 6 0 "[ . 1 . 2]" 1
54 1 9 ASP HA 1 17 ASP H . . 3.920 3.139 2.632 3.823 . 0 0 "[ . 1 . 2]" 1
55 1 9 ASP HA 1 17 ASP QB . . 3.970 3.037 2.109 3.789 . 0 0 "[ . 1 . 2]" 1
56 1 9 ASP QB 1 10 SER H . . 4.660 3.275 2.033 3.972 . 0 0 "[ . 1 . 2]" 1
57 1 9 ASP QB 1 11 VAL H . . 4.090 2.757 2.236 3.407 . 0 0 "[ . 1 . 2]" 1
58 1 9 ASP QB 1 12 SER H . . 3.630 2.736 1.895 3.277 . 0 0 "[ . 1 . 2]" 1
59 1 10 SER H 1 10 SER HB2 . . 3.490 2.727 2.192 3.630 0.140 3 0 "[ . 1 . 2]" 1
60 1 10 SER H 1 10 SER HB3 . . 3.580 3.208 2.523 3.715 0.135 6 0 "[ . 1 . 2]" 1
61 1 10 SER H 1 11 VAL H . . 3.150 2.675 2.278 3.050 . 0 0 "[ . 1 . 2]" 1
62 1 10 SER H 1 17 ASP QB . . 5.010 2.602 2.008 3.160 . 0 0 "[ . 1 . 2]" 1
63 1 10 SER HA 1 10 SER HB2 . . 2.840 2.798 2.353 3.094 0.254 15 0 "[ . 1 . 2]" 1
64 1 10 SER HA 1 10 SER HB3 . . 2.710 2.514 2.288 3.105 0.395 1 0 "[ . 1 . 2]" 1
65 1 11 VAL H 1 12 SER H . . 3.190 2.383 2.099 2.713 . 0 0 "[ . 1 . 2]" 1
66 1 11 VAL HA 1 12 SER H . . 3.970 3.605 3.524 3.708 . 0 0 "[ . 1 . 2]" 1
67 1 11 VAL HB 1 12 SER H . . 2.710 2.296 1.838 2.755 0.045 18 0 "[ . 1 . 2]" 1
68 1 11 VAL QG 1 12 SER H . . 4.530 3.002 2.730 3.395 . 0 0 "[ . 1 . 2]" 1
69 1 11 VAL QG 1 12 SER QB . . 4.880 2.734 2.240 3.659 . 0 0 "[ . 1 . 2]" 1
70 1 12 SER HA 1 13 GLY H . . 2.710 2.412 2.055 2.768 0.058 4 0 "[ . 1 . 2]" 1
71 1 12 SER QB 1 13 GLY H . . 3.020 2.626 2.071 3.125 0.105 2 0 "[ . 1 . 2]" 1
72 1 13 GLY H 1 13 GLY HA3 . . 2.710 2.840 2.233 3.021 0.311 1 0 "[ . 1 . 2]" 1
73 1 13 GLY HA2 1 14 GLN H . . 2.840 2.707 2.448 2.989 0.149 15 0 "[ . 1 . 2]" 1
74 1 13 GLY HA3 1 14 GLN H . . 2.920 2.377 2.065 2.823 . 0 0 "[ . 1 . 2]" 1
75 1 14 GLN H 1 14 GLN HA . . 3.020 2.877 2.169 3.022 0.002 9 0 "[ . 1 . 2]" 1
76 1 14 GLN H 1 14 GLN QB . . 3.490 2.869 2.253 3.408 . 0 0 "[ . 1 . 2]" 1
77 1 14 GLN H 1 14 GLN HG2 . . 3.630 2.718 2.059 3.594 . 0 0 "[ . 1 . 2]" 1
78 1 14 GLN H 1 14 GLN HG3 . . 3.190 3.168 2.142 4.143 0.953 9 3 "[ . +- * 2]" 1
79 1 14 GLN H 1 15 TYR QD . . 4.270 3.547 2.376 5.139 0.869 16 2 "[ . 1 .+ - 2]" 1
80 1 14 GLN HA 1 15 TYR H . . 3.450 3.007 2.084 3.492 0.042 12 0 "[ . 1 . 2]" 1
81 1 14 GLN QB 1 14 GLN HG3 . . 2.460 2.310 2.084 2.572 0.112 6 0 "[ . 1 . 2]" 1
82 1 15 TYR H 1 15 TYR QD . . 3.790 3.000 2.281 3.906 0.116 10 0 "[ . 1 . 2]" 1
83 1 15 TYR HA 1 15 TYR QD . . 3.450 2.985 2.212 3.302 . 0 0 "[ . 1 . 2]" 1
84 1 15 TYR HA 1 16 TRP H . . 2.970 2.445 2.246 2.840 . 0 0 "[ . 1 . 2]" 1
85 1 15 TYR HB2 1 16 TRP H . . 4.320 3.551 3.291 3.936 . 0 0 "[ . 1 . 2]" 1
86 1 15 TYR HB3 1 16 TRP H . . 3.230 2.326 1.907 2.635 . 0 0 "[ . 1 . 2]" 1
87 1 16 TRP H 1 16 TRP HB2 . . 2.970 2.235 1.997 2.687 . 0 0 "[ . 1 . 2]" 1
88 1 16 TRP H 1 16 TRP HB3 . . 3.630 3.491 3.302 3.693 0.063 10 0 "[ . 1 . 2]" 1
89 1 16 TRP HA 1 16 TRP HB2 . . 3.050 3.009 2.939 3.060 0.010 3 0 "[ . 1 . 2]" 1
90 1 16 TRP HA 1 16 TRP HE3 . . 3.490 4.221 3.639 5.064 1.574 10 14 "[* **.***-+*** * ** 2]" 1
91 1 16 TRP HA 1 17 ASP H . . 2.840 2.225 1.991 2.437 . 0 0 "[ . 1 . 2]" 1
92 1 16 TRP HB2 1 16 TRP HD1 . . 3.360 3.004 2.693 3.528 0.168 10 0 "[ . 1 . 2]" 1
93 1 16 TRP HB2 1 16 TRP HE3 . . 3.790 3.638 3.044 4.017 0.227 2 0 "[ . 1 . 2]" 1
94 1 16 TRP HB3 1 16 TRP HD1 . . 4.060 3.854 3.730 3.949 . 0 0 "[ . 1 . 2]" 1
95 1 16 TRP HB3 1 16 TRP HE3 . . 3.150 2.373 2.153 2.783 . 0 0 "[ . 1 . 2]" 1
96 1 17 ASP HA 1 18 GLN H . . 2.890 2.327 2.178 2.630 . 0 0 "[ . 1 . 2]" 1
97 1 17 ASP QB 1 18 GLN H . . 4.190 2.900 2.071 4.071 . 0 0 "[ . 1 . 2]" 1
98 1 18 GLN H 1 18 GLN HB3 . . 3.630 3.227 2.375 3.838 0.208 17 0 "[ . 1 . 2]" 1
99 1 18 GLN H 1 19 HIS H . . 3.710 2.969 1.799 4.255 0.545 15 1 "[ . 1 + 2]" 1
100 1 18 GLN HA 1 19 HIS H . . 2.750 2.702 2.009 3.449 0.699 12 3 "[ . 1 +-*. 2]" 1
101 1 18 GLN HB2 1 19 HIS H . . 4.140 3.868 2.725 4.402 0.262 2 0 "[ . 1 . 2]" 1
102 1 18 GLN HB3 1 19 HIS H . . 3.840 4.024 2.788 4.506 0.666 1 3 "[+* . 1 . - 2]" 1
103 1 19 HIS HA 1 20 ALA H . . 2.890 2.531 1.997 3.420 0.530 17 1 "[ . 1 . + 2]" 1
104 1 19 HIS HB2 1 20 ALA H . . 4.270 3.557 2.093 4.404 0.134 4 0 "[ . 1 . 2]" 1
105 1 19 HIS HB3 1 20 ALA H . . 4.270 3.040 1.942 4.584 0.314 4 0 "[ . 1 . 2]" 1
106 1 20 ALA H 1 20 ALA MB . . 3.530 2.519 2.158 3.033 . 0 0 "[ . 1 . 2]" 1
107 1 20 ALA HA 1 21 PRO HD2 . . 2.890 2.406 2.124 2.961 0.071 4 0 "[ . 1 . 2]" 1
108 1 20 ALA HA 1 21 PRO HD3 . . 3.020 2.547 2.083 3.180 0.160 20 0 "[ . 1 . 2]" 1
109 1 20 ALA MB 1 21 PRO HD2 . . 4.880 3.083 1.973 3.989 . 0 0 "[ . 1 . 2]" 1
110 1 20 ALA MB 1 21 PRO HD3 . . 4.350 3.734 2.699 4.288 . 0 0 "[ . 1 . 2]" 1
111 1 21 PRO HA 1 22 LEU H . . 2.840 2.354 2.091 2.641 . 0 0 "[ . 1 . 2]" 1
112 1 22 LEU H 1 22 LEU QB . . 3.920 2.671 2.258 3.416 . 0 0 "[ . 1 . 2]" 1
113 1 22 LEU H 1 22 LEU HG . . 3.790 2.863 1.995 3.856 0.066 11 0 "[ . 1 . 2]" 1
114 1 22 LEU HA 1 22 LEU MD2 . . 4.570 3.220 1.996 4.137 . 0 0 "[ . 1 . 2]" 1
115 1 22 LEU HA 1 23 ALA H . . 2.970 2.551 1.938 3.547 0.577 13 1 "[ . 1 + . 2]" 1
stop_
save_
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