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 |
|
|
429297 |
2j5h   |
7299 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2j5h
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 117
_Distance_constraint_stats_list.Viol_count 244
_Distance_constraint_stats_list.Viol_total 327.139
_Distance_constraint_stats_list.Viol_max 0.821
_Distance_constraint_stats_list.Viol_rms 0.0791
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0280
_Distance_constraint_stats_list.Viol_average_violations_only 0.1341
_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 0.294 0.190 5 0 "[ . 1]"
1 3 GLU 0.294 0.190 5 0 "[ . 1]"
1 4 HIS 2.151 0.821 5 1 "[ + 1]"
1 5 CYS 0.657 0.262 6 0 "[ . 1]"
1 7 SER 6.420 0.399 7 0 "[ . 1]"
1 8 ILE 4.023 0.399 7 0 "[ . 1]"
1 9 LEU 2.009 0.297 8 0 "[ . 1]"
1 10 HIS 4.890 0.798 9 2 "[ -. +1]"
1 11 GLY 1.889 0.408 3 0 "[ . 1]"
1 12 THR 0.870 0.245 2 0 "[ . 1]"
1 13 TRP 1.458 0.261 5 0 "[ . 1]"
1 14 LEU 0.701 0.323 5 0 "[ . 1]"
1 15 PRO 0.588 0.323 5 0 "[ . 1]"
1 16 LYS 2.440 0.245 2 0 "[ . 1]"
1 18 CYS 3.189 0.798 9 2 "[ -. +1]"
1 19 SER 2.483 0.435 10 0 "[ . 1]"
1 20 LEU 1.874 0.414 9 0 "[ . 1]"
1 21 CYS 1.944 0.315 4 0 "[ . 1]"
1 22 ARG 3.543 0.395 8 0 "[ . 1]"
1 23 CYS 2.892 0.368 9 0 "[ . 1]"
1 24 TRP 1.716 0.302 9 0 "[ . 1]"
1 25 HIS 1.720 0.821 5 1 "[ + 1]"
1 26 GLY 0.000 0.000 . 0 "[ . 1]"
1 27 GLN 2.176 0.302 9 0 "[ . 1]"
1 28 LEU 1.556 0.291 6 0 "[ . 1]"
1 30 CYS 1.253 0.315 4 0 "[ . 1]"
1 31 LEU 1.312 0.203 3 0 "[ . 1]"
1 32 PRO 0.594 0.435 10 0 "[ . 1]"
1 33 GLN 0.529 0.218 3 0 "[ . 1]"
1 34 THR 0.964 0.218 3 0 "[ . 1]"
1 35 PHE 0.000 0.000 . 0 "[ . 1]"
1 36 LEU 0.000 0.000 . 0 "[ . 1]"
1 37 PRO 1.063 0.442 7 0 "[ . 1]"
1 38 GLY 0.215 0.125 10 0 "[ . 1]"
1 39 CYS 2.628 0.442 7 0 "[ . 1]"
1 40 ASP 1.077 0.220 7 0 "[ . 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 LYS H 1 2 LYS HA . . 3.040 2.930 2.822 2.997 . 0 0 "[ . 1]" 1
2 1 2 LYS H 1 2 LYS QD . . 4.180 3.106 1.979 3.812 . 0 0 "[ . 1]" 1
3 1 2 LYS H 1 2 LYS QG . . 4.820 2.869 1.969 3.982 . 0 0 "[ . 1]" 1
4 1 2 LYS HA 1 3 GLU H . . 2.920 2.664 2.256 3.110 0.190 5 0 "[ . 1]" 1
5 1 3 GLU H 1 3 GLU HA . . 3.040 2.737 2.178 2.956 . 0 0 "[ . 1]" 1
6 1 3 GLU H 1 3 GLU QG . . 4.420 3.479 2.299 4.031 . 0 0 "[ . 1]" 1
7 1 3 GLU QG 1 5 CYS HA . . 6.090 4.841 4.220 5.538 . 0 0 "[ . 1]" 1
8 1 4 HIS HA 1 5 CYS H . . 2.920 2.674 2.189 3.182 0.262 6 0 "[ . 1]" 1
9 1 4 HIS HA 1 25 HIS HA . . 3.600 3.493 2.287 4.421 0.821 5 1 "[ + 1]" 1
10 1 4 HIS QB 1 25 HIS HA . . 4.230 2.969 1.865 3.820 . 0 0 "[ . 1]" 1
11 1 5 CYS CB 1 23 CYS SG . . 3.100 3.058 2.937 3.148 0.048 9 0 "[ . 1]" 1
12 1 5 CYS H 1 23 CYS QB . . 6.540 4.866 3.665 5.977 . 0 0 "[ . 1]" 1
13 1 5 CYS HA 1 23 CYS QB . . 5.750 3.947 2.116 5.129 . 0 0 "[ . 1]" 1
14 1 5 CYS SG 1 23 CYS CB . . 3.100 3.041 2.966 3.123 0.023 2 0 "[ . 1]" 1
15 1 5 CYS SG 1 23 CYS SG . . 2.100 2.035 2.020 2.045 . 0 0 "[ . 1]" 1
16 1 7 SER H 1 8 ILE H . . 3.830 3.765 2.353 4.229 0.399 7 0 "[ . 1]" 1
17 1 7 SER H 1 22 ARG H . . 3.500 3.718 3.545 3.895 0.395 8 0 "[ . 1]" 1
18 1 7 SER H 1 23 CYS HA . . 3.600 3.827 3.621 3.968 0.368 9 0 "[ . 1]" 1
19 1 7 SER HA 1 8 ILE H . . 3.190 2.682 2.219 3.279 0.089 4 0 "[ . 1]" 1
20 1 7 SER QB 1 8 ILE H . . 3.960 2.939 2.028 3.927 . 0 0 "[ . 1]" 1
21 1 8 ILE H 1 8 ILE HA . . 3.000 2.891 2.750 2.994 . 0 0 "[ . 1]" 1
22 1 8 ILE H 1 8 ILE HB . . 2.620 2.691 2.611 2.905 0.285 8 0 "[ . 1]" 1
23 1 8 ILE H 1 8 ILE MD . . 4.100 3.010 1.803 3.666 . 0 0 "[ . 1]" 1
24 1 8 ILE HA 1 9 LEU H . . 3.070 2.305 2.084 2.437 . 0 0 "[ . 1]" 1
25 1 8 ILE HB 1 9 LEU H . . 3.570 3.703 3.606 3.849 0.279 8 0 "[ . 1]" 1
26 1 9 LEU HA 1 9 LEU HG . . 2.690 2.695 2.458 2.987 0.297 8 0 "[ . 1]" 1
27 1 10 HIS H 1 20 LEU HA . . 4.000 4.127 3.394 4.414 0.414 9 0 "[ . 1]" 1
28 1 10 HIS HA 1 18 CYS H . . 4.000 4.220 3.341 4.798 0.798 9 2 "[ -. +1]" 1
29 1 10 HIS QB 1 19 SER QB . . 5.290 4.012 3.605 4.348 . 0 0 "[ . 1]" 1
30 1 11 GLY H 1 19 SER HA . . 4.000 4.087 2.980 4.408 0.408 3 0 "[ . 1]" 1
31 1 11 GLY H 1 19 SER QB . . 5.210 2.865 1.576 5.084 . 0 0 "[ . 1]" 1
32 1 12 THR HB 1 16 LYS H . . 4.000 4.073 3.870 4.245 0.245 2 0 "[ . 1]" 1
33 1 13 TRP HA 1 14 LEU H . . 2.540 2.514 2.390 2.801 0.261 5 0 "[ . 1]" 1
34 1 13 TRP HA 1 16 LYS H . . 4.400 4.472 4.226 4.624 0.224 3 0 "[ . 1]" 1
35 1 13 TRP QB 1 14 LEU H . . 4.190 2.514 1.799 3.000 . 0 0 "[ . 1]" 1
36 1 14 LEU H 1 14 LEU QB . . 3.830 3.106 2.356 3.437 . 0 0 "[ . 1]" 1
37 1 14 LEU HA 1 15 PRO QD . . 3.160 2.777 2.455 3.483 0.323 5 0 "[ . 1]" 1
38 1 15 PRO HA 1 16 LYS H . . 2.820 2.639 2.353 2.969 0.149 5 0 "[ . 1]" 1
39 1 15 PRO QD 1 16 LYS H . . 7.000 4.043 3.498 4.441 . 0 0 "[ . 1]" 1
40 1 15 PRO QG 1 16 LYS H . . 5.630 4.414 3.977 4.718 . 0 0 "[ . 1]" 1
41 1 16 LYS H 1 16 LYS HA . . 2.920 2.638 2.149 2.991 0.071 1 0 "[ . 1]" 1
42 1 16 LYS H 1 16 LYS QG . . 4.900 3.169 2.302 3.955 . 0 0 "[ . 1]" 1
43 1 16 LYS QB 1 18 CYS H . . 4.260 3.453 2.164 4.052 . 0 0 "[ . 1]" 1
44 1 18 CYS CB 1 39 CYS SG . . 3.100 3.059 3.012 3.204 0.104 9 0 "[ . 1]" 1
45 1 18 CYS H 1 18 CYS HA . . 2.960 2.753 2.185 2.997 0.037 3 0 "[ . 1]" 1
46 1 18 CYS SG 1 39 CYS CB . . 3.100 3.046 2.980 3.132 0.032 9 0 "[ . 1]" 1
47 1 18 CYS SG 1 39 CYS SG . . 2.100 2.037 2.028 2.042 . 0 0 "[ . 1]" 1
48 1 19 SER H 1 19 SER HA . . 3.040 2.648 2.243 2.936 . 0 0 "[ . 1]" 1
49 1 19 SER H 1 19 SER QB . . 3.750 3.096 2.559 3.511 . 0 0 "[ . 1]" 1
50 1 19 SER HA 1 20 LEU H . . 2.810 2.250 1.968 2.551 . 0 0 "[ . 1]" 1
51 1 19 SER HA 1 32 PRO HA . . 3.600 2.841 1.926 4.035 0.435 10 0 "[ . 1]" 1
52 1 19 SER QB 1 31 LEU H . . 6.920 5.900 5.361 6.523 . 0 0 "[ . 1]" 1
53 1 19 SER QB 1 32 PRO HA . . 4.720 3.720 2.161 4.477 . 0 0 "[ . 1]" 1
54 1 20 LEU H 1 20 LEU HA . . 3.000 2.845 2.716 2.934 . 0 0 "[ . 1]" 1
55 1 20 LEU H 1 32 PRO HA . . 3.600 2.506 1.870 3.363 . 0 0 "[ . 1]" 1
56 1 20 LEU H 1 32 PRO QB . . 5.100 3.546 2.528 4.357 . 0 0 "[ . 1]" 1
57 1 20 LEU H 1 32 PRO QG . . 5.520 4.934 4.199 5.244 . 0 0 "[ . 1]" 1
58 1 21 CYS CB 1 30 CYS SG . . 3.100 3.021 2.948 3.131 0.031 1 0 "[ . 1]" 1
59 1 21 CYS H 1 21 CYS QB . . 3.750 2.813 1.973 3.323 . 0 0 "[ . 1]" 1
60 1 21 CYS H 1 22 ARG H . . 4.710 4.309 4.118 4.602 . 0 0 "[ . 1]" 1
61 1 21 CYS H 1 22 ARG QG . . 6.200 4.453 3.648 5.179 . 0 0 "[ . 1]" 1
62 1 21 CYS HA 1 22 ARG H . . 2.470 2.501 2.096 2.698 0.228 2 0 "[ . 1]" 1
63 1 21 CYS HA 1 30 CYS HA . . 2.280 2.241 1.935 2.595 0.315 4 0 "[ . 1]" 1
64 1 21 CYS HA 1 30 CYS QB . . 5.480 2.850 2.074 4.008 . 0 0 "[ . 1]" 1
65 1 21 CYS HA 1 31 LEU H . . 2.850 2.696 1.910 3.053 0.203 3 0 "[ . 1]" 1
66 1 21 CYS QB 1 22 ARG H . . 4.260 2.968 1.882 3.997 . 0 0 "[ . 1]" 1
67 1 21 CYS QB 1 30 CYS HA . . 4.640 3.422 2.425 4.134 . 0 0 "[ . 1]" 1
68 1 21 CYS SG 1 30 CYS CB . . 3.100 3.023 2.994 3.046 . 0 0 "[ . 1]" 1
69 1 21 CYS SG 1 30 CYS SG . . 2.100 2.027 2.003 2.041 . 0 0 "[ . 1]" 1
70 1 22 ARG H 1 22 ARG QG . . 4.170 3.413 2.833 3.808 . 0 0 "[ . 1]" 1
71 1 22 ARG H 1 30 CYS HA . . 3.600 3.377 2.170 3.802 0.202 4 0 "[ . 1]" 1
72 1 22 ARG HA 1 23 CYS H . . 2.820 2.529 2.156 2.837 0.017 10 0 "[ . 1]" 1
73 1 22 ARG QG 1 23 CYS H . . 4.340 3.603 2.728 4.122 . 0 0 "[ . 1]" 1
74 1 23 CYS H 1 23 CYS QB . . 3.370 2.402 2.013 2.803 . 0 0 "[ . 1]" 1
75 1 23 CYS HA 1 24 TRP H . . 2.280 2.321 2.222 2.415 0.135 5 0 "[ . 1]" 1
76 1 23 CYS QB 1 24 TRP H . . 5.180 3.730 2.970 4.115 . 0 0 "[ . 1]" 1
77 1 23 CYS QB 1 24 TRP HA . . 5.520 4.627 3.451 5.102 . 0 0 "[ . 1]" 1
78 1 24 TRP H 1 24 TRP QB . . 3.640 2.568 2.248 3.284 . 0 0 "[ . 1]" 1
79 1 24 TRP H 1 27 GLN H . . 3.600 3.708 3.559 3.902 0.302 9 0 "[ . 1]" 1
80 1 24 TRP HA 1 25 HIS H . . 3.490 2.722 2.194 3.579 0.089 4 0 "[ . 1]" 1
81 1 24 TRP QB 1 25 HIS H . . 4.420 2.972 2.244 3.966 . 0 0 "[ . 1]" 1
82 1 25 HIS H 1 25 HIS QB . . 3.910 2.596 2.080 3.502 . 0 0 "[ . 1]" 1
83 1 26 GLY QA 1 27 GLN H . . 3.900 2.952 2.677 3.048 . 0 0 "[ . 1]" 1
84 1 27 GLN H 1 27 GLN HA . . 2.880 2.777 2.172 2.953 0.073 7 0 "[ . 1]" 1
85 1 27 GLN H 1 27 GLN QG . . 4.640 3.384 2.134 4.169 . 0 0 "[ . 1]" 1
86 1 27 GLN HA 1 28 LEU H . . 2.200 2.258 2.033 2.345 0.145 4 0 "[ . 1]" 1
87 1 27 GLN QB 1 28 LEU H . . 4.460 3.092 2.146 3.855 . 0 0 "[ . 1]" 1
88 1 27 GLN QG 1 28 LEU H . . 4.420 3.285 2.077 4.261 . 0 0 "[ . 1]" 1
89 1 28 LEU H 1 28 LEU HA . . 2.580 2.492 2.213 2.871 0.291 6 0 "[ . 1]" 1
90 1 30 CYS HA 1 31 LEU H . . 2.540 2.269 2.127 2.541 0.001 2 0 "[ . 1]" 1
91 1 30 CYS HA 1 31 LEU QB . . 4.830 4.270 4.050 4.567 . 0 0 "[ . 1]" 1
92 1 30 CYS QB 1 31 LEU H . . 4.110 3.009 2.310 3.685 . 0 0 "[ . 1]" 1
93 1 31 LEU H 1 31 LEU HA . . 2.850 2.861 2.705 2.930 0.080 6 0 "[ . 1]" 1
94 1 31 LEU H 1 31 LEU QB . . 3.600 2.953 2.532 3.367 . 0 0 "[ . 1]" 1
95 1 31 LEU H 1 31 LEU HG . . 3.680 3.483 2.776 3.831 0.151 3 0 "[ . 1]" 1
96 1 31 LEU HA 1 32 PRO QD . . 3.160 2.094 2.001 2.176 . 0 0 "[ . 1]" 1
97 1 31 LEU QB 1 32 PRO QD . . 4.070 2.900 2.157 3.715 . 0 0 "[ . 1]" 1
98 1 32 PRO QD 1 33 GLN H . . 3.470 2.763 2.345 3.036 . 0 0 "[ . 1]" 1
99 1 33 GLN H 1 34 THR H . . 3.230 3.024 2.348 3.448 0.218 3 0 "[ . 1]" 1
100 1 33 GLN H 1 35 PHE QB . . 4.530 4.010 3.737 4.364 . 0 0 "[ . 1]" 1
101 1 34 THR H 1 34 THR HA . . 3.000 2.787 2.153 3.000 . 0 0 "[ . 1]" 1
102 1 34 THR H 1 34 THR HB . . 2.660 2.681 2.547 2.829 0.169 8 0 "[ . 1]" 1
103 1 36 LEU HA 1 37 PRO QD . . 5.560 2.884 2.037 3.697 . 0 0 "[ . 1]" 1
104 1 37 PRO HA 1 38 GLY H . . 2.620 2.373 2.098 2.573 . 0 0 "[ . 1]" 1
105 1 37 PRO HA 1 38 GLY QA . . 4.420 4.027 3.911 4.120 . 0 0 "[ . 1]" 1
106 1 37 PRO HA 1 39 CYS H . . 3.600 3.655 3.359 4.042 0.442 7 0 "[ . 1]" 1
107 1 37 PRO QB 1 38 GLY H . . 4.450 3.504 2.472 4.041 . 0 0 "[ . 1]" 1
108 1 38 GLY H 1 39 CYS H . . 3.000 2.509 1.766 3.125 0.125 10 0 "[ . 1]" 1
109 1 38 GLY QA 1 39 CYS H . . 4.190 2.861 2.696 2.994 . 0 0 "[ . 1]" 1
110 1 38 GLY QA 1 39 CYS HA . . 4.680 4.237 4.094 4.520 . 0 0 "[ . 1]" 1
111 1 38 GLY QA 1 39 CYS QB . . 4.340 3.506 3.427 3.579 . 0 0 "[ . 1]" 1
112 1 39 CYS H 1 39 CYS HA . . 2.880 2.746 2.200 2.930 0.050 6 0 "[ . 1]" 1
113 1 39 CYS H 1 39 CYS QB . . 3.560 2.819 2.669 3.087 . 0 0 "[ . 1]" 1
114 1 39 CYS H 1 40 ASP H . . 2.810 2.829 2.068 3.030 0.220 7 0 "[ . 1]" 1
115 1 39 CYS HA 1 40 ASP H . . 2.960 2.540 2.238 3.047 0.087 8 0 "[ . 1]" 1
116 1 39 CYS QB 1 40 ASP H . . 4.550 3.921 3.618 4.038 . 0 0 "[ . 1]" 1
117 1 40 ASP H 1 40 ASP HA . . 3.000 2.604 2.205 2.888 . 0 0 "[ . 1]" 1
stop_
save_
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