NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
539152 |
2ld2   |
17644 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ld2
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 99
_Distance_constraint_stats_list.Viol_count 487
_Distance_constraint_stats_list.Viol_total 1098.312
_Distance_constraint_stats_list.Viol_max 0.450
_Distance_constraint_stats_list.Viol_rms 0.0633
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0277
_Distance_constraint_stats_list.Viol_average_violations_only 0.1128
_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 3 THR 1.664 0.148 8 0 "[ . 1 . 2]"
1 4 LEU 1.207 0.148 8 0 "[ . 1 . 2]"
1 5 GLU 0.386 0.117 2 0 "[ . 1 . 2]"
1 6 LYS 7.065 0.320 3 0 "[ . 1 . 2]"
1 7 LEU 2.452 0.243 1 0 "[ . 1 . 2]"
1 8 MET 6.972 0.320 3 0 "[ . 1 . 2]"
1 9 LYS 8.454 0.208 7 0 "[ . 1 . 2]"
1 10 ALA 2.148 0.128 20 0 "[ . 1 . 2]"
1 11 PHE 7.822 0.241 1 0 "[ . 1 . 2]"
1 12 GLU 10.029 0.193 17 0 "[ . 1 . 2]"
1 13 SER 6.461 0.208 7 0 "[ . 1 . 2]"
1 14 LEU 6.432 0.352 4 0 "[ . 1 . 2]"
1 15 LYS 16.608 0.450 9 0 "[ . 1 . 2]"
1 16 SER 10.723 0.450 9 0 "[ . 1 . 2]"
1 17 PHE 7.199 0.190 8 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 3 THR H 1 3 THR HB 3.400 . 3.400 3.291 2.739 3.524 0.124 15 0 "[ . 1 . 2]" 1
2 1 3 THR H 1 4 LEU H 3.400 . 3.400 2.578 2.164 3.260 . 0 0 "[ . 1 . 2]" 1
3 1 3 THR H 1 4 LEU HA 5.000 . 5.000 5.005 4.566 5.148 0.148 8 0 "[ . 1 . 2]" 1
4 1 3 THR HB 1 4 LEU H 3.400 . 3.400 2.677 1.926 3.350 . 0 0 "[ . 1 . 2]" 1
5 1 3 THR MG 1 4 LEU H 5.000 . 5.000 3.822 3.133 4.298 . 0 0 "[ . 1 . 2]" 1
6 1 4 LEU H 1 4 LEU QB 2.800 . 2.800 2.291 2.018 2.671 . 0 0 "[ . 1 . 2]" 1
7 1 4 LEU H 1 5 GLU H 3.400 . 3.400 2.929 2.270 3.517 0.117 2 0 "[ . 1 . 2]" 1
8 1 4 LEU QB 1 6 LYS H 5.000 . 5.000 4.154 3.150 4.667 . 0 0 "[ . 1 . 2]" 1
9 1 5 GLU H 1 5 GLU QB 3.400 . 3.400 2.669 2.242 3.423 0.023 16 0 "[ . 1 . 2]" 1
10 1 5 GLU H 1 5 GLU QG 3.400 . 3.400 2.146 1.710 3.056 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLU H 1 6 LYS H 3.400 . 3.400 2.799 1.812 3.489 0.089 16 0 "[ . 1 . 2]" 1
12 1 5 GLU QG 1 6 LYS H 3.400 . 3.400 2.232 1.812 3.216 . 0 0 "[ . 1 . 2]" 1
13 1 6 LYS H 1 6 LYS HB2 3.400 . 3.400 2.055 1.952 2.267 . 0 0 "[ . 1 . 2]" 1
14 1 6 LYS H 1 6 LYS HB3 3.400 . 3.400 3.198 2.863 3.519 0.119 16 0 "[ . 1 . 2]" 1
15 1 6 LYS H 1 7 LEU H 3.400 . 3.400 2.808 2.316 3.373 . 0 0 "[ . 1 . 2]" 1
16 1 6 LYS HA 1 8 MET H 3.400 . 3.400 3.617 3.462 3.720 0.320 3 0 "[ . 1 . 2]" 1
17 1 6 LYS HA 1 9 LYS H 3.400 . 3.400 3.425 3.256 3.513 0.113 4 0 "[ . 1 . 2]" 1
18 1 6 LYS HB2 1 7 LEU H 3.400 . 3.400 3.141 2.508 3.509 0.109 4 0 "[ . 1 . 2]" 1
19 1 6 LYS HB3 1 7 LEU H 2.800 . 2.800 2.825 2.465 2.950 0.150 11 0 "[ . 1 . 2]" 1
20 1 7 LEU H 1 7 LEU HA 2.800 . 2.800 2.823 2.757 2.866 0.066 19 0 "[ . 1 . 2]" 1
21 1 7 LEU H 1 7 LEU QB 3.400 . 3.400 2.075 1.973 2.192 . 0 0 "[ . 1 . 2]" 1
22 1 7 LEU H 1 7 LEU HG 3.400 . 3.400 3.019 2.592 3.643 0.243 1 0 "[ . 1 . 2]" 1
23 1 7 LEU H 1 8 MET H 3.400 . 3.400 2.788 2.621 2.932 . 0 0 "[ . 1 . 2]" 1
24 1 7 LEU HA 1 10 ALA MB 3.400 . 3.400 1.958 1.704 2.196 . 0 0 "[ . 1 . 2]" 1
25 1 7 LEU MD1 1 11 PHE QD 5.000 . 5.000 3.834 2.881 4.044 . 0 0 "[ . 1 . 2]" 1
26 1 7 LEU HG 1 8 MET H 5.000 . 5.000 2.583 2.045 5.203 0.203 1 0 "[ . 1 . 2]" 1
27 1 8 MET H 1 8 MET QB 2.800 . 2.800 2.171 1.999 2.374 . 0 0 "[ . 1 . 2]" 1
28 1 8 MET H 1 8 MET HG2 3.400 . 3.400 2.860 2.291 3.413 0.013 12 0 "[ . 1 . 2]" 1
29 1 8 MET H 1 8 MET HG3 5.000 . 5.000 3.662 2.208 4.362 . 0 0 "[ . 1 . 2]" 1
30 1 8 MET H 1 9 LYS H 3.400 . 3.400 2.651 2.514 2.897 . 0 0 "[ . 1 . 2]" 1
31 1 8 MET H 1 10 ALA MB 5.000 . 5.000 3.860 3.705 3.964 . 0 0 "[ . 1 . 2]" 1
32 1 8 MET HA 1 11 PHE HB2 3.400 . 3.400 3.520 3.472 3.641 0.241 1 0 "[ . 1 . 2]" 1
33 1 8 MET HA 1 11 PHE HB3 3.400 . 3.400 2.593 2.345 3.166 . 0 0 "[ . 1 . 2]" 1
34 1 9 LYS H 1 9 LYS HA 2.800 . 2.800 2.876 2.856 2.911 0.111 9 0 "[ . 1 . 2]" 1
35 1 9 LYS H 1 9 LYS HB2 3.400 . 3.400 2.192 2.049 2.554 . 0 0 "[ . 1 . 2]" 1
36 1 9 LYS H 1 9 LYS HB3 2.800 . 2.800 2.796 2.415 2.941 0.141 10 0 "[ . 1 . 2]" 1
37 1 9 LYS H 1 10 ALA MB 5.000 . 5.000 3.919 3.707 4.054 . 0 0 "[ . 1 . 2]" 1
38 1 9 LYS HA 1 10 ALA H 3.400 . 3.400 3.507 3.488 3.528 0.128 20 0 "[ . 1 . 2]" 1
39 1 9 LYS HA 1 11 PHE H 5.000 . 5.000 4.701 4.528 4.940 . 0 0 "[ . 1 . 2]" 1
40 1 9 LYS HA 1 12 GLU H 5.000 . 5.000 3.646 3.398 3.903 . 0 0 "[ . 1 . 2]" 1
41 1 9 LYS HA 1 12 GLU HB2 3.400 . 3.400 2.573 2.125 2.946 . 0 0 "[ . 1 . 2]" 1
42 1 9 LYS HA 1 13 SER H 3.400 . 3.400 3.556 3.487 3.608 0.208 7 0 "[ . 1 . 2]" 1
43 1 10 ALA H 1 10 ALA MB 3.400 . 3.400 2.023 1.924 2.154 . 0 0 "[ . 1 . 2]" 1
44 1 10 ALA H 1 11 PHE H 3.400 . 3.400 2.777 2.695 2.862 . 0 0 "[ . 1 . 2]" 1
45 1 10 ALA HA 1 13 SER QB 3.400 . 3.400 2.878 2.806 3.001 . 0 0 "[ . 1 . 2]" 1
46 1 10 ALA MB 1 11 PHE H 5.000 . 5.000 1.862 1.778 1.958 . 0 0 "[ . 1 . 2]" 1
47 1 10 ALA MB 1 11 PHE QD 5.000 . 5.000 4.398 4.104 4.624 . 0 0 "[ . 1 . 2]" 1
48 1 11 PHE H 1 11 PHE HB2 3.400 . 3.400 2.317 2.155 2.427 . 0 0 "[ . 1 . 2]" 1
49 1 11 PHE H 1 11 PHE HB3 3.400 . 3.400 2.453 2.331 2.722 . 0 0 "[ . 1 . 2]" 1
50 1 11 PHE H 1 12 GLU H 3.400 . 3.400 2.908 2.793 3.034 . 0 0 "[ . 1 . 2]" 1
51 1 11 PHE HA 1 12 GLU H 3.400 . 3.400 3.550 3.527 3.564 0.164 15 0 "[ . 1 . 2]" 1
52 1 11 PHE HA 1 14 LEU QB 3.400 . 3.400 2.355 1.871 2.842 . 0 0 "[ . 1 . 2]" 1
53 1 11 PHE HB2 1 12 GLU H 3.400 . 3.400 3.521 3.455 3.593 0.193 17 0 "[ . 1 . 2]" 1
54 1 11 PHE HB3 1 12 GLU H 5.000 . 5.000 2.022 1.976 2.215 . 0 0 "[ . 1 . 2]" 1
55 1 11 PHE QD 1 12 GLU HA 3.400 . 3.400 2.751 2.459 3.078 . 0 0 "[ . 1 . 2]" 1
56 1 11 PHE QD 1 14 LEU QB 5.000 . 5.000 3.701 3.463 4.007 . 0 0 "[ . 1 . 2]" 1
57 1 11 PHE QD 1 14 LEU MD1 3.400 . 3.400 2.386 2.085 2.838 . 0 0 "[ . 1 . 2]" 1
58 1 11 PHE QD 1 15 LYS HB2 5.000 . 5.000 3.843 3.237 4.305 . 0 0 "[ . 1 . 2]" 1
59 1 12 GLU H 1 12 GLU HB2 3.400 . 3.400 2.199 2.030 2.394 . 0 0 "[ . 1 . 2]" 1
60 1 12 GLU H 1 12 GLU HB3 3.400 . 3.400 3.483 3.348 3.545 0.145 10 0 "[ . 1 . 2]" 1
61 1 12 GLU H 1 12 GLU HG2 5.000 . 5.000 3.078 2.067 4.214 . 0 0 "[ . 1 . 2]" 1
62 1 12 GLU H 1 12 GLU HG3 3.400 . 3.400 3.124 2.103 3.557 0.157 11 0 "[ . 1 . 2]" 1
63 1 12 GLU H 1 13 SER H 3.400 . 3.400 2.777 2.665 2.865 . 0 0 "[ . 1 . 2]" 1
64 1 12 GLU HA 1 13 SER H 5.000 . 5.000 3.555 3.513 3.585 . 0 0 "[ . 1 . 2]" 1
65 1 12 GLU HA 1 15 LYS H 5.000 . 5.000 2.989 2.801 3.389 . 0 0 "[ . 1 . 2]" 1
66 1 12 GLU HA 1 15 LYS HB2 2.800 . 2.800 2.894 2.678 2.969 0.169 17 0 "[ . 1 . 2]" 1
67 1 12 GLU HB2 1 13 SER H 5.000 . 5.000 2.752 2.424 3.125 . 0 0 "[ . 1 . 2]" 1
68 1 12 GLU HB3 1 13 SER H 3.400 . 3.400 3.350 3.048 3.508 0.108 9 0 "[ . 1 . 2]" 1
69 1 13 SER H 1 13 SER HA 2.800 . 2.800 2.868 2.839 2.926 0.126 4 0 "[ . 1 . 2]" 1
70 1 13 SER H 1 13 SER QB 3.400 . 3.400 2.217 2.044 2.304 . 0 0 "[ . 1 . 2]" 1
71 1 13 SER HA 1 14 LEU H 3.400 . 3.400 3.461 3.205 3.547 0.147 8 0 "[ . 1 . 2]" 1
72 1 13 SER HA 1 15 LYS H 5.000 . 5.000 4.530 4.272 4.851 . 0 0 "[ . 1 . 2]" 1
73 1 13 SER HA 1 16 SER QB 3.400 . 3.400 2.683 1.896 3.043 . 0 0 "[ . 1 . 2]" 1
74 1 13 SER QB 1 14 LEU H 5.000 . 5.000 2.900 2.686 3.545 . 0 0 "[ . 1 . 2]" 1
75 1 14 LEU H 1 14 LEU QB 2.800 . 2.800 2.150 1.993 2.390 . 0 0 "[ . 1 . 2]" 1
76 1 14 LEU H 1 14 LEU MD1 5.000 . 5.000 2.976 2.700 3.974 . 0 0 "[ . 1 . 2]" 1
77 1 14 LEU H 1 15 LYS H 3.400 . 3.400 2.187 1.880 2.370 . 0 0 "[ . 1 . 2]" 1
78 1 14 LEU H 1 15 LYS HB3 3.400 . 3.400 3.555 3.449 3.752 0.352 4 0 "[ . 1 . 2]" 1
79 1 14 LEU HA 1 15 LYS H 3.400 . 3.400 3.495 3.458 3.521 0.121 12 0 "[ . 1 . 2]" 1
80 1 14 LEU HA 1 17 PHE QB 5.000 . 5.000 4.677 4.542 4.806 . 0 0 "[ . 1 . 2]" 1
81 1 14 LEU HA 1 17 PHE QD 5.000 . 5.000 3.271 2.785 3.452 . 0 0 "[ . 1 . 2]" 1
82 1 14 LEU HA 1 17 PHE QE 3.400 . 3.400 2.278 2.103 2.631 . 0 0 "[ . 1 . 2]" 1
83 1 14 LEU QB 1 15 LYS H 3.400 . 3.400 2.614 2.230 2.868 . 0 0 "[ . 1 . 2]" 1
84 1 14 LEU MD1 1 17 PHE QE 5.000 . 5.000 4.033 3.661 4.181 . 0 0 "[ . 1 . 2]" 1
85 1 15 LYS H 1 15 LYS HB2 2.800 . 2.800 2.791 1.858 2.983 0.183 3 0 "[ . 1 . 2]" 1
86 1 15 LYS H 1 15 LYS HB3 3.400 . 3.400 1.861 1.729 2.728 . 0 0 "[ . 1 . 2]" 1
87 1 15 LYS H 1 15 LYS QG 3.400 . 3.400 3.421 3.296 3.664 0.264 13 0 "[ . 1 . 2]" 1
88 1 15 LYS H 1 16 SER H 3.400 . 3.400 2.519 2.439 2.692 . 0 0 "[ . 1 . 2]" 1
89 1 15 LYS HB2 1 16 SER H 3.400 . 3.400 3.760 3.365 3.850 0.450 9 0 "[ . 1 . 2]" 1
90 1 16 SER H 1 16 SER HA 2.800 . 2.800 2.759 2.694 2.856 0.056 7 0 "[ . 1 . 2]" 1
91 1 16 SER H 1 16 SER QB 2.800 . 2.800 2.090 1.914 2.277 . 0 0 "[ . 1 . 2]" 1
92 1 16 SER H 1 17 PHE H 3.400 . 3.400 3.186 2.989 3.350 . 0 0 "[ . 1 . 2]" 1
93 1 16 SER HA 1 17 PHE H 3.400 . 3.400 3.564 3.533 3.590 0.190 8 0 "[ . 1 . 2]" 1
94 1 16 SER QB 1 17 PHE H 3.400 . 3.400 2.166 1.978 2.314 . 0 0 "[ . 1 . 2]" 1
95 1 16 SER QB 1 17 PHE QE 5.000 . 5.000 3.962 3.836 4.181 . 0 0 "[ . 1 . 2]" 1
96 1 17 PHE H 1 17 PHE HB2 3.400 . 3.400 3.566 3.521 3.583 0.183 1 0 "[ . 1 . 2]" 1
97 1 17 PHE H 1 17 PHE HB3 2.800 . 2.800 2.804 2.631 2.898 0.098 11 0 "[ . 1 . 2]" 1
98 1 17 PHE H 1 17 PHE QD 3.400 . 3.400 2.737 2.566 2.850 . 0 0 "[ . 1 . 2]" 1
99 1 17 PHE H 1 17 PHE QE 5.000 . 5.000 3.943 3.853 4.034 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 1:11:13 AM GMT (wattos1)