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 |
|
|
387785 |
1mqx   |
5581 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mqx
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 159
_Distance_constraint_stats_list.Viol_total 1180.087
_Distance_constraint_stats_list.Viol_max 4.241
_Distance_constraint_stats_list.Viol_rms 0.3175
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0700
_Distance_constraint_stats_list.Viol_average_violations_only 0.6185
_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 CYS 7.100 1.126 10 7 "[*** - * + *]"
1 2 ABA 9.445 1.126 10 9 "[***** -* + *]"
1 3 PHE 36.219 2.276 5 12 [****+*-*****]
1 4 ABA 54.014 4.241 5 12 [****+******-]
1 5 LEU 0.129 0.097 1 0 "[ . 1 ]"
1 6 PRO 1.362 0.372 7 0 "[ . 1 ]"
1 7 GLY 1.326 0.372 7 0 "[ . 1 ]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 10 GLY 0.035 0.020 2 0 "[ . 1 ]"
1 11 VAL 1.682 0.195 2 0 "[ . 1 ]"
1 12 CYS 6.073 0.859 5 5 "[* + * 1-*]"
1 13 ABA 51.755 4.241 5 12 [****+*****-*]
1 14 LEU 6.440 1.111 9 6 "[ -** *+* ]"
1 15 ABA 7.150 1.111 9 6 "[ -** *+* ]"
1 17 GLU 0.136 0.057 7 0 "[ . 1 ]"
1 18 CYS 5.308 0.652 11 5 "[** *- 1+ ]"
1 19 ILE 5.308 0.652 11 5 "[** *- 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 1 CYS HA 1 1 CYS QB 3.100 . 3.800 2.345 2.146 2.497 . 0 0 "[ . 1 ]" 1
2 1 1 CYS QB 1 2 ABA HG1 2.600 . 3.400 3.978 3.239 4.526 1.126 10 7 "[*** - * + *]" 1
3 1 2 ABA HA 1 2 ABA HG1 2.600 . 3.400 3.090 2.353 3.625 0.225 7 0 "[ . 1 ]" 1
4 1 2 ABA HA 1 3 PHE H 2.700 . 3.600 3.225 2.766 3.576 . 0 0 "[ . 1 ]" 1
5 1 2 ABA HG1 1 3 PHE H 5.200 . 6.000 3.770 2.937 4.455 . 0 0 "[ . 1 ]" 1
6 1 2 ABA HG1 1 3 PHE HA 5.900 . 6.000 5.638 4.702 6.518 0.518 4 2 "[ +. - 1 ]" 1
7 1 3 PHE H 1 3 PHE HA 2.800 . 3.800 2.851 2.802 2.895 . 0 0 "[ . 1 ]" 1
8 1 3 PHE H 1 3 PHE HB2 3.600 . 5.200 3.590 3.553 3.623 . 0 0 "[ . 1 ]" 1
9 1 3 PHE H 1 3 PHE HB3 3.600 . 5.200 2.817 2.584 2.995 . 0 0 "[ . 1 ]" 1
10 1 3 PHE HA 1 3 PHE HB2 2.200 . 2.800 2.535 2.473 2.579 . 0 0 "[ . 1 ]" 1
11 1 3 PHE HA 1 3 PHE HB3 2.900 . 3.900 2.365 2.333 2.421 . 0 0 "[ . 1 ]" 1
12 1 3 PHE HA 1 3 PHE QD 3.200 . 4.500 3.660 3.536 3.736 . 0 0 "[ . 1 ]" 1
13 1 3 PHE HA 1 3 PHE QE 5.500 . 6.000 5.625 5.597 5.656 . 0 0 "[ . 1 ]" 1
14 1 3 PHE HA 1 4 ABA HG1 4.700 . 6.000 6.128 5.279 6.893 0.893 9 4 "[* . +* -]" 1
15 1 3 PHE QD 1 4 ABA HA 4.800 . 6.000 3.678 3.211 4.076 . 0 0 "[ . 1 ]" 1
16 1 3 PHE QD 1 4 ABA HG1 3.400 . 4.900 3.274 1.910 4.337 . 0 0 "[ . 1 ]" 1
17 1 3 PHE QD 1 13 ABA HG1 4.000 . 6.000 5.990 4.764 6.799 0.799 1 4 "[+ * * - ]" 1
18 1 3 PHE QE 1 4 ABA HG1 3.100 . 4.300 4.023 2.905 5.432 1.132 5 3 "[ + -1 *]" 1
19 1 3 PHE HZ 1 4 ABA HG1 3.700 . 5.400 6.264 5.322 7.676 2.276 5 6 "[- *+ **1 *]" 1
20 1 3 PHE HZ 1 13 ABA HG1 4.300 . 6.000 7.129 5.906 7.696 1.696 1 11 "[+******* **-]" 1
21 1 4 ABA HA 1 4 ABA HG1 2.400 . 3.100 3.012 2.044 3.529 0.429 8 0 "[ . 1 ]" 1
22 1 4 ABA HA 1 11 VAL QG 5.000 . 6.000 6.127 6.079 6.195 0.195 2 0 "[ . 1 ]" 1
23 1 4 ABA HA 1 12 CYS QB 4.400 . 6.000 3.612 3.539 3.714 . 0 0 "[ . 1 ]" 1
24 1 4 ABA HG1 1 12 CYS HA 3.800 . 5.600 5.545 4.547 6.459 0.859 5 2 "[ + 1 -]" 1
25 1 4 ABA HG1 1 12 CYS QB 4.300 . 6.000 4.102 3.794 4.391 . 0 0 "[ . 1 ]" 1
26 1 4 ABA HG1 1 13 ABA HG1 3.900 . 5.800 8.397 7.512 10.041 4.241 5 12 [****+***-***] 1
27 1 5 LEU H 1 5 LEU HB3 3.600 . 5.200 3.668 3.354 3.833 . 0 0 "[ . 1 ]" 1
28 1 5 LEU H 1 5 LEU QD 3.500 . 5.100 2.887 2.089 3.652 . 0 0 "[ . 1 ]" 1
29 1 5 LEU H 1 5 LEU HG 2.700 . 3.600 3.111 2.576 3.697 0.097 1 0 "[ . 1 ]" 1
30 1 5 LEU HA 1 5 LEU HB3 2.500 . 3.300 2.444 2.356 2.518 . 0 0 "[ . 1 ]" 1
31 1 5 LEU HA 1 5 LEU HG 3.000 . 4.100 3.228 2.477 3.759 . 0 0 "[ . 1 ]" 1
32 1 5 LEU HB2 1 5 LEU QD 2.700 . 3.600 2.190 2.021 2.333 . 0 0 "[ . 1 ]" 1
33 1 5 LEU HB3 1 5 LEU QD 2.200 . 2.800 2.086 2.017 2.170 . 0 0 "[ . 1 ]" 1
34 1 5 LEU HB3 1 6 PRO QD 3.800 . 5.600 4.027 3.862 4.164 . 0 0 "[ . 1 ]" 1
35 1 5 LEU HG 1 6 PRO QD 4.300 . 6.000 4.561 4.136 4.747 . 0 0 "[ . 1 ]" 1
36 1 6 PRO HA 1 6 PRO HB2 2.500 . 3.300 2.786 2.644 2.941 . 0 0 "[ . 1 ]" 1
37 1 6 PRO HA 1 6 PRO HB3 2.500 . 3.300 2.294 2.265 2.339 . 0 0 "[ . 1 ]" 1
38 1 6 PRO HA 1 7 GLY H 3.100 . 4.300 3.066 2.288 3.555 . 0 0 "[ . 1 ]" 1
39 1 6 PRO HB2 1 6 PRO QD 3.700 . 5.400 3.225 2.863 3.553 . 0 0 "[ . 1 ]" 1
40 1 6 PRO HB2 1 6 PRO HG3 2.900 . 4.000 2.852 2.672 2.988 . 0 0 "[ . 1 ]" 1
41 1 6 PRO HB2 1 7 GLY H 2.600 . 3.500 1.923 1.653 2.785 0.047 4 0 "[ . 1 ]" 1
42 1 6 PRO HB2 1 11 VAL HA 5.600 . 6.000 3.899 3.075 4.985 . 0 0 "[ . 1 ]" 1
43 1 6 PRO HB3 1 6 PRO QD 3.800 . 5.600 3.348 2.989 3.524 . 0 0 "[ . 1 ]" 1
44 1 6 PRO HB3 1 7 GLY H 2.900 . 3.900 3.323 3.162 3.633 . 0 0 "[ . 1 ]" 1
45 1 6 PRO HB3 1 11 VAL HA 5.600 . 6.000 4.392 2.931 5.495 . 0 0 "[ . 1 ]" 1
46 1 6 PRO QD 1 6 PRO HG3 2.300 . 2.900 2.214 2.179 2.251 . 0 0 "[ . 1 ]" 1
47 1 6 PRO QD 1 12 CYS HA 4.000 . 6.000 4.696 4.348 5.042 . 0 0 "[ . 1 ]" 1
48 1 6 PRO HG2 1 7 GLY HA3 6.000 . 6.000 5.794 4.993 6.372 0.372 7 0 "[ . 1 ]" 1
49 1 6 PRO HG2 1 10 GLY H 4.100 . 6.000 5.482 4.210 6.020 0.020 2 0 "[ . 1 ]" 1
50 1 6 PRO HG2 1 12 CYS H 5.200 . 6.000 3.317 2.783 4.113 . 0 0 "[ . 1 ]" 1
51 1 6 PRO HG3 1 12 CYS H 5.000 . 6.000 3.167 2.065 4.076 . 0 0 "[ . 1 ]" 1
52 1 6 PRO HG3 1 12 CYS HA 4.300 . 6.000 4.462 3.959 4.912 . 0 0 "[ . 1 ]" 1
53 1 7 GLY H 1 7 GLY HA2 2.800 . 3.800 2.717 2.373 2.960 . 0 0 "[ . 1 ]" 1
54 1 8 GLY HA2 1 9 GLY H 3.600 . 5.200 2.688 2.221 3.509 . 0 0 "[ . 1 ]" 1
55 1 9 GLY HA2 1 10 GLY H 3.400 . 4.900 3.086 2.263 3.531 . 0 0 "[ . 1 ]" 1
56 1 9 GLY HA3 1 10 GLY H 3.200 . 4.500 2.919 2.176 3.522 . 0 0 "[ . 1 ]" 1
57 1 10 GLY QA 1 11 VAL MG1 4.600 . 6.000 3.992 3.634 4.084 . 0 0 "[ . 1 ]" 1
58 1 10 GLY QA 1 11 VAL H 2.600 . 3.400 2.196 2.130 2.261 . 0 0 "[ . 1 ]" 1
59 1 11 VAL H 1 11 VAL HA 2.800 . 3.800 2.945 2.924 2.950 . 0 0 "[ . 1 ]" 1
60 1 11 VAL H 1 11 VAL HB 2.900 . 3.900 2.848 2.765 2.987 . 0 0 "[ . 1 ]" 1
61 1 11 VAL H 1 11 VAL QG 2.900 . 3.900 2.380 1.991 2.573 . 0 0 "[ . 1 ]" 1
62 1 11 VAL H 1 12 CYS H 5.000 . 6.000 4.468 4.443 4.522 . 0 0 "[ . 1 ]" 1
63 1 11 VAL HA 1 11 VAL HB 3.000 . 4.100 3.010 2.989 3.027 . 0 0 "[ . 1 ]" 1
64 1 11 VAL HA 1 11 VAL QG 2.300 . 3.000 2.048 1.987 2.152 . 0 0 "[ . 1 ]" 1
65 1 11 VAL HA 1 12 CYS H 2.000 . 2.500 2.357 2.292 2.459 . 0 0 "[ . 1 ]" 1
66 1 11 VAL HB 1 11 VAL MG1 2.200 . 2.800 2.098 2.079 2.131 . 0 0 "[ . 1 ]" 1
67 1 11 VAL HB 1 11 VAL MG2 2.100 . 2.600 2.103 2.085 2.130 . 0 0 "[ . 1 ]" 1
68 1 11 VAL HB 1 14 LEU H 4.100 . 6.000 4.001 3.763 4.179 . 0 0 "[ . 1 ]" 1
69 1 11 VAL HB 1 14 LEU QB 3.600 . 5.300 4.470 4.314 4.583 . 0 0 "[ . 1 ]" 1
70 1 11 VAL QG 1 12 CYS H 2.600 . 3.400 1.805 1.771 1.948 0.029 8 0 "[ . 1 ]" 1
71 1 11 VAL QG 1 12 CYS HA 4.700 . 6.000 4.027 3.925 4.104 . 0 0 "[ . 1 ]" 1
72 1 12 CYS H 1 12 CYS HA 2.500 . 3.300 2.815 2.775 2.848 . 0 0 "[ . 1 ]" 1
73 1 12 CYS H 1 12 CYS QB . . 2.300 2.075 2.048 2.105 . 0 0 "[ . 1 ]" 1
74 1 12 CYS HA 1 12 CYS QB 2.100 . 2.700 2.377 2.334 2.431 . 0 0 "[ . 1 ]" 1
75 1 12 CYS HA 1 13 ABA HG1 4.700 . 6.000 4.722 3.632 5.539 . 0 0 "[ . 1 ]" 1
76 1 12 CYS HA 1 14 LEU H 3.500 . 5.000 4.922 4.822 5.024 0.024 11 0 "[ . 1 ]" 1
77 1 12 CYS QB 1 13 ABA HG1 4.600 . 6.000 6.095 5.087 6.740 0.740 7 4 "[* * + 1- ]" 1
78 1 13 ABA HA 1 14 LEU H 2.300 . 3.000 2.137 2.058 2.187 . 0 0 "[ . 1 ]" 1
79 1 13 ABA HA 1 19 ILE HA 4.100 . 6.000 5.731 5.583 5.838 . 0 0 "[ . 1 ]" 1
80 1 13 ABA HG1 1 18 CYS HB3 3.600 . 5.200 3.087 2.123 3.830 . 0 0 "[ . 1 ]" 1
81 1 14 LEU H 1 14 LEU HA 2.500 . 3.300 2.840 2.829 2.863 . 0 0 "[ . 1 ]" 1
82 1 14 LEU H 1 14 LEU QB 3.600 . 3.600 2.838 2.781 2.869 . 0 0 "[ . 1 ]" 1
83 1 14 LEU H 1 14 LEU QD 4.000 . 6.000 3.989 3.770 4.093 . 0 0 "[ . 1 ]" 1
84 1 14 LEU HA 1 14 LEU QB 2.900 . 3.900 2.390 2.307 2.466 . 0 0 "[ . 1 ]" 1
85 1 14 LEU HA 1 14 LEU MD1 3.100 . 4.300 2.362 1.902 3.066 . 0 0 "[ . 1 ]" 1
86 1 14 LEU HA 1 14 LEU MD2 3.200 . 4.500 3.397 1.892 3.946 0.008 5 0 "[ . 1 ]" 1
87 1 14 LEU QB 1 14 LEU QD 3.000 . 4.100 1.944 1.886 2.073 0.014 2 0 "[ . 1 ]" 1
88 1 14 LEU QB 1 15 ABA HG1 4.000 . 6.000 6.510 5.850 7.111 1.111 9 6 "[ -** *+* ]" 1
89 1 14 LEU QD 1 17 GLU HA 4.300 . 6.000 5.509 4.784 6.057 0.057 7 0 "[ . 1 ]" 1
90 1 15 ABA HA 1 15 ABA HG1 2.500 . 3.300 2.728 2.050 3.616 0.316 10 0 "[ . 1 ]" 1
91 1 17 GLU H 1 17 GLU HB2 2.900 . 3.900 2.610 2.389 2.821 . 0 0 "[ . 1 ]" 1
92 1 17 GLU H 1 17 GLU HB3 2.700 . 3.600 2.575 2.424 2.738 . 0 0 "[ . 1 ]" 1
93 1 17 GLU H 1 17 GLU QG 3.900 . 5.800 4.029 3.966 4.103 . 0 0 "[ . 1 ]" 1
94 1 17 GLU H 1 18 CYS H 2.100 . 2.600 2.219 1.867 2.342 . 0 0 "[ . 1 ]" 1
95 1 17 GLU HA 1 17 GLU HB2 3.000 . 4.100 2.522 2.458 2.613 . 0 0 "[ . 1 ]" 1
96 1 17 GLU HA 1 17 GLU HB3 2.900 . 4.000 3.023 3.009 3.028 . 0 0 "[ . 1 ]" 1
97 1 17 GLU HA 1 18 CYS H 3.800 . 5.600 3.447 3.356 3.508 . 0 0 "[ . 1 ]" 1
98 1 17 GLU HB2 1 17 GLU QG 2.100 . 2.700 2.305 2.146 2.377 . 0 0 "[ . 1 ]" 1
99 1 17 GLU HB2 1 18 CYS H 4.700 . 6.000 3.924 3.715 4.070 . 0 0 "[ . 1 ]" 1
100 1 17 GLU HB3 1 17 GLU QG 1.900 . 2.400 2.283 2.159 2.420 0.020 10 0 "[ . 1 ]" 1
101 1 17 GLU HB3 1 18 CYS H 3.800 . 5.600 2.894 2.627 3.232 . 0 0 "[ . 1 ]" 1
102 1 17 GLU QG 1 18 CYS H 5.200 . 6.000 4.094 3.711 4.526 . 0 0 "[ . 1 ]" 1
103 1 18 CYS H 1 18 CYS HB2 2.800 . 3.800 2.525 2.332 2.696 . 0 0 "[ . 1 ]" 1
104 1 18 CYS H 1 18 CYS HB3 3.400 . 4.800 3.670 3.585 3.784 . 0 0 "[ . 1 ]" 1
105 1 18 CYS H 1 19 ILE H 3.700 . 5.400 2.982 2.780 3.237 . 0 0 "[ . 1 ]" 1
106 1 18 CYS HA 1 18 CYS HB2 2.900 . 3.900 3.017 3.013 3.025 . 0 0 "[ . 1 ]" 1
107 1 18 CYS HA 1 18 CYS HB3 2.900 . 4.000 2.469 2.395 2.574 . 0 0 "[ . 1 ]" 1
108 1 18 CYS HB2 1 19 ILE H 1.700 . 2.200 1.717 1.565 1.930 . 0 0 "[ . 1 ]" 1
109 1 18 CYS HB2 1 19 ILE HA 2.900 . 4.000 4.404 4.200 4.652 0.652 11 5 "[** *- 1+ ]" 1
110 1 18 CYS HB2 1 19 ILE QG 4.100 . 6.000 3.182 2.625 4.327 . 0 0 "[ . 1 ]" 1
111 1 18 CYS HB3 1 19 ILE H 2.100 . 2.700 2.515 2.214 2.794 0.094 3 0 "[ . 1 ]" 1
112 1 18 CYS HB3 1 19 ILE HA 3.400 . 4.800 4.324 4.165 4.541 . 0 0 "[ . 1 ]" 1
113 1 19 ILE H 1 19 ILE HA 2.500 . 3.300 2.899 2.860 2.916 . 0 0 "[ . 1 ]" 1
114 1 19 ILE H 1 19 ILE HB 2.500 . 3.300 2.625 2.569 2.701 . 0 0 "[ . 1 ]" 1
115 1 19 ILE H 1 19 ILE QG 3.200 . 4.500 2.432 2.136 3.107 . 0 0 "[ . 1 ]" 1
116 1 19 ILE HA 1 19 ILE QG 3.300 . 4.600 2.172 2.077 2.281 . 0 0 "[ . 1 ]" 1
117 1 19 ILE HG13 1 19 ILE MG 2.600 . 3.400 2.829 2.367 3.206 . 0 0 "[ . 1 ]" 1
stop_
save_
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