NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637084 |
6d2h   |
30451 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6d2h
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 101
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 84.358
_Distance_constraint_stats_list.Viol_max 0.622
_Distance_constraint_stats_list.Viol_rms 0.0418
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.0734
_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 SER 2.811 0.622 8 2 "[ . -+ 1]"
1 2 ARG 0.554 0.071 1 0 "[ . 1]"
1 3 PHE 0.335 0.081 1 0 "[ . 1]"
1 4 GLU 1.563 0.160 3 0 "[ . 1]"
1 5 LEU 1.643 0.135 10 0 "[ . 1]"
1 6 ILE 0.975 0.115 3 0 "[ . 1]"
1 7 VAL 0.041 0.035 3 0 "[ . 1]"
1 8 HIS 0.233 0.079 5 0 "[ . 1]"
1 9 GLN 0.274 0.066 5 0 "[ . 1]"
1 10 ARG 0.717 0.108 6 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 1 SER H1 1 1 SER HA 3.400 . 3.400 2.431 2.184 2.737 . 0 0 "[ . 1]" 1
2 1 1 SER H1 1 1 SER HB3 3.400 . 3.400 3.584 3.089 4.022 0.622 8 2 "[ . -+ 1]" 1
3 1 1 SER H1 1 2 ARG H 5.000 . 5.000 3.419 2.139 4.430 . 0 0 "[ . 1]" 1
4 1 1 SER HA 1 1 SER HB3 2.800 . 2.800 2.328 2.238 2.857 0.057 10 0 "[ . 1]" 1
5 1 1 SER HA 1 2 ARG H 5.000 . 5.000 3.158 2.188 3.569 . 0 0 "[ . 1]" 1
6 1 1 SER HA 1 3 PHE H 5.000 . 5.000 4.530 3.684 5.060 0.060 3 0 "[ . 1]" 1
7 1 1 SER HA 1 4 GLU H 5.000 . 5.000 3.983 3.377 4.997 . 0 0 "[ . 1]" 1
8 1 1 SER HB3 1 2 ARG H 5.000 . 5.000 3.763 2.387 4.614 . 0 0 "[ . 1]" 1
9 1 2 ARG H 1 2 ARG HA 2.800 . 2.800 2.797 2.776 2.847 0.047 6 0 "[ . 1]" 1
10 1 2 ARG H 1 2 ARG HD3 5.000 . 5.000 4.921 4.807 5.013 0.013 6 0 "[ . 1]" 1
11 1 2 ARG H 1 2 ARG HG2 5.000 . 5.000 4.431 4.342 4.479 . 0 0 "[ . 1]" 1
12 1 2 ARG H 1 2 ARG HG3 5.000 . 5.000 4.236 3.999 4.361 . 0 0 "[ . 1]" 1
13 1 2 ARG H 1 3 PHE H 5.000 . 5.000 2.809 2.605 2.929 . 0 0 "[ . 1]" 1
14 1 2 ARG HA 1 2 ARG HB2 2.800 . 2.800 2.589 2.528 2.691 . 0 0 "[ . 1]" 1
15 1 2 ARG HA 1 3 PHE H 5.000 . 5.000 3.565 3.533 3.593 . 0 0 "[ . 1]" 1
16 1 2 ARG HB2 1 2 ARG HD3 2.800 . 2.800 2.734 2.608 2.842 0.042 7 0 "[ . 1]" 1
17 1 2 ARG HB2 1 2 ARG HH11 5.000 . 5.000 4.998 4.879 5.071 0.071 1 0 "[ . 1]" 1
18 1 2 ARG HB2 1 3 PHE H 5.000 . 5.000 3.613 3.415 3.737 . 0 0 "[ . 1]" 1
19 1 2 ARG HB3 1 2 ARG HD3 2.800 . 2.800 2.811 2.788 2.834 0.034 6 0 "[ . 1]" 1
20 1 2 ARG HB3 1 2 ARG HH11 5.000 . 5.000 3.310 3.165 3.399 . 0 0 "[ . 1]" 1
21 1 2 ARG HB3 1 3 PHE H 5.000 . 5.000 2.447 2.352 2.600 . 0 0 "[ . 1]" 1
22 1 2 ARG HD3 1 2 ARG HE 2.800 . 2.800 2.323 2.291 2.352 . 0 0 "[ . 1]" 1
23 1 2 ARG HG2 1 2 ARG HH11 5.000 . 5.000 4.282 4.174 4.421 . 0 0 "[ . 1]" 1
24 1 2 ARG HH11 1 3 PHE H 5.000 . 5.000 3.831 3.638 4.122 . 0 0 "[ . 1]" 1
25 1 2 ARG HH11 1 3 PHE HA 5.000 . 5.000 3.276 2.935 3.703 . 0 0 "[ . 1]" 1
26 1 2 ARG HH11 1 3 PHE HB3 5.000 . 5.000 4.865 4.622 5.055 0.055 10 0 "[ . 1]" 1
27 1 3 PHE H 1 3 PHE HB3 3.400 . 3.400 3.316 3.195 3.481 0.081 1 0 "[ . 1]" 1
28 1 3 PHE HA 1 3 PHE HE1 5.000 . 5.000 4.620 4.238 5.039 0.039 4 0 "[ . 1]" 1
29 1 3 PHE HA 1 4 GLU H 5.000 . 5.000 3.547 3.510 3.581 . 0 0 "[ . 1]" 1
30 1 3 PHE HB2 1 4 GLU H 5.000 . 5.000 3.218 2.735 3.476 . 0 0 "[ . 1]" 1
31 1 3 PHE HB3 1 4 GLU H 5.000 . 5.000 3.078 2.870 3.370 . 0 0 "[ . 1]" 1
32 1 4 GLU H 1 4 GLU HB3 . . 3.400 3.545 3.533 3.560 0.160 3 0 "[ . 1]" 1
33 1 4 GLU H 1 4 GLU QG 5.000 . 5.000 2.756 2.060 3.263 . 0 0 "[ . 1]" 1
34 1 4 GLU H 1 5 LEU H 5.000 . 5.000 2.765 2.728 2.803 . 0 0 "[ . 1]" 1
35 1 4 GLU HA 1 4 GLU HB3 2.800 . 2.800 2.500 2.394 2.586 . 0 0 "[ . 1]" 1
36 1 4 GLU HA 1 4 GLU QG 3.400 . 3.400 2.245 2.142 2.382 . 0 0 "[ . 1]" 1
37 1 4 GLU HA 1 5 LEU H 5.000 . 5.000 3.556 3.540 3.573 . 0 0 "[ . 1]" 1
38 1 4 GLU HA 1 5 LEU HA 5.000 . 5.000 4.819 4.781 4.857 . 0 0 "[ . 1]" 1
39 1 4 GLU HA 1 6 ILE HB 5.000 . 5.000 4.989 4.867 5.033 0.033 1 0 "[ . 1]" 1
40 1 4 GLU HA 1 7 VAL H 5.000 . 5.000 3.225 3.011 3.516 . 0 0 "[ . 1]" 1
41 1 4 GLU HA 1 7 VAL MG1 5.000 . 5.000 3.872 3.429 4.145 . 0 0 "[ . 1]" 1
42 1 4 GLU HB3 1 4 GLU QG . . 2.800 2.190 2.168 2.327 . 0 0 "[ . 1]" 1
43 1 4 GLU HB3 1 5 LEU H 5.000 . 5.000 3.658 3.500 3.886 . 0 0 "[ . 1]" 1
44 1 4 GLU HB3 1 5 LEU HA 5.000 . 5.000 4.412 4.250 4.611 . 0 0 "[ . 1]" 1
45 1 5 LEU H 1 5 LEU HA 2.800 . 2.800 2.802 2.790 2.822 0.022 2 0 "[ . 1]" 1
46 1 5 LEU H 1 5 LEU HB3 3.400 . 3.400 3.512 3.457 3.535 0.135 10 0 "[ . 1]" 1
47 1 5 LEU H 1 5 LEU MD1 3.400 . 3.400 2.714 2.603 2.797 . 0 0 "[ . 1]" 1
48 1 5 LEU H 1 5 LEU HG 5.000 . 5.000 2.637 2.296 3.268 . 0 0 "[ . 1]" 1
49 1 5 LEU H 1 6 ILE H 3.400 . 3.400 2.604 2.538 2.696 . 0 0 "[ . 1]" 1
50 1 5 LEU H 1 6 ILE HB 5.000 . 5.000 5.048 5.000 5.115 0.115 3 0 "[ . 1]" 1
51 1 5 LEU HA 1 5 LEU HB3 2.800 . 2.800 2.558 2.489 2.694 . 0 0 "[ . 1]" 1
52 1 5 LEU HA 1 6 ILE H 5.000 . 5.000 3.505 3.471 3.534 . 0 0 "[ . 1]" 1
53 1 5 LEU HA 1 7 VAL H 5.000 . 5.000 4.664 4.349 4.956 . 0 0 "[ . 1]" 1
54 1 5 LEU HA 1 8 HIS HB2 5.000 . 5.000 3.067 2.345 3.731 . 0 0 "[ . 1]" 1
55 1 5 LEU HA 1 8 HIS HB3 5.000 . 5.000 2.815 2.085 3.769 . 0 0 "[ . 1]" 1
56 1 5 LEU HB3 1 5 LEU MD1 3.400 . 3.400 2.818 2.769 2.908 . 0 0 "[ . 1]" 1
57 1 5 LEU HB3 1 6 ILE H 5.000 . 5.000 3.534 3.366 3.739 . 0 0 "[ . 1]" 1
58 1 5 LEU HG 1 6 ILE H 5.000 . 5.000 4.546 4.365 4.834 . 0 0 "[ . 1]" 1
59 1 6 ILE H 1 6 ILE HA 2.800 . 2.800 2.835 2.774 2.881 0.081 1 0 "[ . 1]" 1
60 1 6 ILE H 1 6 ILE HB 3.400 . 3.400 2.717 2.591 2.777 . 0 0 "[ . 1]" 1
61 1 6 ILE H 1 6 ILE MD 3.400 . 3.400 2.427 2.241 2.609 . 0 0 "[ . 1]" 1
62 1 6 ILE H 1 6 ILE HG13 5.000 . 5.000 3.446 3.341 3.736 . 0 0 "[ . 1]" 1
63 1 6 ILE H 1 7 VAL H 5.000 . 5.000 2.596 2.370 2.861 . 0 0 "[ . 1]" 1
64 1 6 ILE H 1 7 VAL MG2 5.000 . 5.000 3.808 3.489 3.989 . 0 0 "[ . 1]" 1
65 1 6 ILE HA 1 6 ILE MD 2.800 . 2.800 2.048 1.953 2.128 . 0 0 "[ . 1]" 1
66 1 6 ILE HA 1 7 VAL H 5.000 . 5.000 3.538 3.515 3.560 . 0 0 "[ . 1]" 1
67 1 6 ILE HA 1 9 GLN HB3 5.000 . 5.000 4.174 3.225 4.860 . 0 0 "[ . 1]" 1
68 1 6 ILE HB 1 6 ILE HG12 2.800 . 2.800 2.399 2.348 2.421 . 0 0 "[ . 1]" 1
69 1 6 ILE HB 1 7 VAL H 5.000 . 5.000 2.337 2.191 2.548 . 0 0 "[ . 1]" 1
70 1 6 ILE MD 1 7 VAL H 5.000 . 5.000 4.204 4.180 4.226 . 0 0 "[ . 1]" 1
71 1 7 VAL H 1 7 VAL MG2 3.400 . 3.400 1.964 1.765 2.108 0.035 3 0 "[ . 1]" 1
72 1 7 VAL H 1 8 HIS H 5.000 . 5.000 2.586 2.441 2.687 . 0 0 "[ . 1]" 1
73 1 7 VAL HA 1 7 VAL MG1 3.400 . 3.400 2.268 2.140 2.353 . 0 0 "[ . 1]" 1
74 1 7 VAL HB 1 8 HIS H 5.000 . 5.000 3.081 2.492 3.952 . 0 0 "[ . 1]" 1
75 1 7 VAL QG 1 8 HIS H 5.000 . 5.000 2.985 1.994 3.475 . 0 0 "[ . 1]" 1
76 1 7 VAL MG1 1 8 HIS H 5.000 . 5.000 3.855 3.536 4.000 . 0 0 "[ . 1]" 1
77 1 7 VAL MG2 1 8 HIS H 5.000 . 5.000 3.259 2.000 3.893 . 0 0 "[ . 1]" 1
78 1 8 HIS H 1 8 HIS HA 2.800 . 2.800 2.794 2.744 2.879 0.079 5 0 "[ . 1]" 1
79 1 8 HIS H 1 8 HIS HB2 3.400 . 3.400 2.460 2.226 3.039 . 0 0 "[ . 1]" 1
80 1 8 HIS H 1 8 HIS HB3 2.800 . 2.800 2.630 2.132 2.842 0.042 10 0 "[ . 1]" 1
81 1 8 HIS HA 1 8 HIS HB2 2.800 . 2.800 2.501 2.256 2.608 . 0 0 "[ . 1]" 1
82 1 8 HIS HA 1 9 GLN H 5.000 . 5.000 3.511 3.406 3.579 . 0 0 "[ . 1]" 1
83 1 8 HIS HB2 1 9 GLN H 5.000 . 5.000 3.957 3.637 4.344 . 0 0 "[ . 1]" 1
84 1 8 HIS HB3 1 9 GLN H 5.000 . 5.000 2.861 2.264 3.283 . 0 0 "[ . 1]" 1
85 1 9 GLN H 1 9 GLN HA 2.800 . 2.800 2.817 2.767 2.866 0.066 5 0 "[ . 1]" 1
86 1 9 GLN H 1 9 GLN HB3 2.800 . 2.800 2.518 2.228 2.704 . 0 0 "[ . 1]" 1
87 1 9 GLN H 1 9 GLN QG 3.400 . 3.400 2.233 1.950 2.755 . 0 0 "[ . 1]" 1
88 1 9 GLN H 1 10 ARG H 5.000 . 5.000 2.651 2.486 2.876 . 0 0 "[ . 1]" 1
89 1 9 GLN HA 1 9 GLN HB3 2.800 . 2.800 2.485 2.409 2.681 . 0 0 "[ . 1]" 1
90 1 9 GLN HB3 1 10 ARG H 5.000 . 5.000 4.059 3.830 4.218 . 0 0 "[ . 1]" 1
91 1 9 GLN QG 1 10 ARG H 5.000 . 5.000 2.186 1.865 2.506 . 0 0 "[ . 1]" 1
92 1 10 ARG H 1 10 ARG HA 2.800 . 2.800 2.396 2.260 2.849 0.049 3 0 "[ . 1]" 1
93 1 10 ARG H 1 10 ARG HB2 3.400 . 3.400 3.010 2.220 3.283 . 0 0 "[ . 1]" 1
94 1 10 ARG H 1 10 ARG HD3 5.000 . 5.000 3.043 2.266 5.025 0.025 3 0 "[ . 1]" 1
95 1 10 ARG H 1 10 ARG HG3 3.400 . 3.400 3.415 3.284 3.498 0.098 4 0 "[ . 1]" 1
96 1 10 ARG HA 1 10 ARG HB3 2.800 . 2.800 2.681 2.600 2.768 . 0 0 "[ . 1]" 1
97 1 10 ARG HA 1 10 ARG HD3 3.400 . 3.400 3.245 3.007 3.508 0.108 6 0 "[ . 1]" 1
98 1 10 ARG HA 1 10 ARG HG3 3.400 . 3.400 2.159 1.880 3.493 0.093 3 0 "[ . 1]" 1
99 1 10 ARG HB3 1 10 ARG HE 5.000 . 5.000 3.842 3.263 4.114 . 0 0 "[ . 1]" 1
100 1 10 ARG HD3 1 10 ARG HE 2.800 . 2.800 2.387 2.309 2.790 . 0 0 "[ . 1]" 1
101 1 10 ARG HD3 1 10 ARG HG3 2.800 . 2.800 2.390 2.223 2.766 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 9:31:06 AM GMT (wattos1)