NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398025 |
1t55   |
6217 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t55
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 71
_Distance_constraint_stats_list.Viol_count 175
_Distance_constraint_stats_list.Viol_total 384.984
_Distance_constraint_stats_list.Viol_max 0.643
_Distance_constraint_stats_list.Viol_rms 0.0634
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0136
_Distance_constraint_stats_list.Viol_average_violations_only 0.1100
_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 LEU 0.215 0.048 10 0 "[ . 1 . 2]"
1 3 GLY 0.853 0.098 12 0 "[ . 1 . 2]"
1 4 LYS 0.809 0.066 11 0 "[ . 1 . 2]"
1 5 ILE 0.228 0.042 18 0 "[ . 1 . 2]"
1 6 TRP 4.933 0.643 13 3 "[ . * 1 + . -2]"
1 7 LYS 4.642 0.643 13 3 "[ . * 1 + . -2]"
1 8 PRO 11.030 0.572 5 2 "[ + 1 . -2]"
1 9 ILE 11.467 0.572 5 2 "[ + 1 . -2]"
1 10 LYS 0.532 0.079 17 0 "[ . 1 . 2]"
1 11 LYS 0.469 0.079 17 0 "[ . 1 . 2]"
1 12 LEU 1.350 0.520 7 1 "[ . + 1 . 2]"
1 13 PHE 0.230 0.074 14 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 2 LEU H 1 2 LEU HB2 3.000 . 3.500 2.705 2.015 3.544 0.044 5 0 "[ . 1 . 2]" 1
2 1 2 LEU H 1 2 LEU HG 3.000 . 3.500 2.929 1.979 3.502 0.002 18 0 "[ . 1 . 2]" 1
3 1 2 LEU HA 1 3 GLY H 3.000 . 3.500 2.879 2.211 3.548 0.048 10 0 "[ . 1 . 2]" 1
4 1 2 LEU HB3 1 3 GLY H 3.000 . 3.500 2.641 1.940 3.502 0.002 15 0 "[ . 1 . 2]" 1
5 1 2 LEU HG 1 3 GLY H 4.000 . 6.000 4.273 2.843 5.117 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLY H 1 4 LYS H 3.000 . 3.500 3.046 1.885 3.511 0.011 18 0 "[ . 1 . 2]" 1
7 1 3 GLY HA2 1 4 LYS H 3.000 . 3.500 2.526 2.223 3.301 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLY HA3 1 4 LYS H 3.000 . 3.500 3.514 3.300 3.566 0.066 11 0 "[ . 1 . 2]" 1
9 1 3 GLY HA3 1 6 TRP H 3.000 . 3.500 3.305 2.736 3.598 0.098 12 0 "[ . 1 . 2]" 1
10 1 4 LYS H 1 4 LYS HB2 4.000 . 6.000 2.328 1.943 3.530 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS H 1 4 LYS HB3 3.000 . 3.500 2.991 2.282 3.560 0.060 4 0 "[ . 1 . 2]" 1
12 1 4 LYS H 1 4 LYS HD2 4.000 . 6.000 4.178 2.191 4.991 . 0 0 "[ . 1 . 2]" 1
13 1 4 LYS H 1 5 ILE H 3.000 . 3.500 2.720 2.372 3.369 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS HA 1 5 ILE H 3.000 . 3.500 3.385 2.797 3.542 0.042 18 0 "[ . 1 . 2]" 1
15 1 4 LYS HB2 1 5 ILE H 4.000 . 6.000 3.787 3.278 4.429 . 0 0 "[ . 1 . 2]" 1
16 1 5 ILE H 1 5 ILE MD 4.000 . 6.000 4.070 3.110 4.656 . 0 0 "[ . 1 . 2]" 1
17 1 5 ILE H 1 5 ILE HG12 4.000 . 6.000 3.830 1.920 4.975 . 0 0 "[ . 1 . 2]" 1
18 1 5 ILE H 1 9 ILE HB 4.000 . 6.000 5.895 5.011 6.032 0.032 19 0 "[ . 1 . 2]" 1
19 1 6 TRP H 1 6 TRP HB2 3.000 . 3.500 2.598 2.044 3.332 . 0 0 "[ . 1 . 2]" 1
20 1 6 TRP H 1 6 TRP HB3 3.000 . 3.500 2.974 2.265 3.540 0.040 18 0 "[ . 1 . 2]" 1
21 1 6 TRP H 1 7 LYS H 4.000 . 6.000 2.041 1.844 2.327 . 0 0 "[ . 1 . 2]" 1
22 1 6 TRP HA 1 6 TRP HE3 2.500 . 2.700 2.172 1.868 2.479 . 0 0 "[ . 1 . 2]" 1
23 1 6 TRP HA 1 7 LYS H 3.000 . 3.500 3.522 3.386 3.564 0.064 2 0 "[ . 1 . 2]" 1
24 1 6 TRP HA 1 9 ILE H 3.000 . 3.500 3.434 3.087 3.524 0.024 7 0 "[ . 1 . 2]" 1
25 1 6 TRP HB2 1 7 LYS H 3.000 . 3.500 3.505 2.806 4.143 0.643 13 3 "[ . * 1 + . -2]" 1
26 1 6 TRP HB2 1 9 ILE H 4.000 . 6.000 5.670 5.318 5.874 . 0 0 "[ . 1 . 2]" 1
27 1 6 TRP HE3 1 9 ILE HB 3.000 . 3.500 3.001 2.343 3.468 . 0 0 "[ . 1 . 2]" 1
28 1 6 TRP HE3 1 9 ILE MD 4.000 . 6.000 4.017 2.516 5.044 . 0 0 "[ . 1 . 2]" 1
29 1 6 TRP HE3 1 9 ILE MG 3.000 . 3.500 2.751 1.909 3.166 . 0 0 "[ . 1 . 2]" 1
30 1 6 TRP HE3 1 10 LYS HB2 4.000 . 6.000 4.392 2.483 5.672 . 0 0 "[ . 1 . 2]" 1
31 1 7 LYS H 1 7 LYS HB3 3.000 . 3.500 3.025 2.200 3.536 0.036 15 0 "[ . 1 . 2]" 1
32 1 7 LYS H 1 7 LYS HD3 4.000 . 6.000 4.606 3.085 5.411 . 0 0 "[ . 1 . 2]" 1
33 1 7 LYS H 1 8 PRO HD2 3.000 . 3.500 2.093 1.863 2.439 . 0 0 "[ . 1 . 2]" 1
34 1 7 LYS H 1 8 PRO HD3 3.000 . 3.500 2.845 2.477 3.148 . 0 0 "[ . 1 . 2]" 1
35 1 7 LYS HA 1 9 ILE H 4.000 . 6.000 4.868 4.377 5.566 . 0 0 "[ . 1 . 2]" 1
36 1 7 LYS HA 1 10 LYS H 4.000 . 6.000 4.289 3.842 5.008 . 0 0 "[ . 1 . 2]" 1
37 1 8 PRO HA 1 9 ILE H 4.000 . 6.000 3.565 3.498 3.592 . 0 0 "[ . 1 . 2]" 1
38 1 8 PRO HA 1 10 LYS H 4.000 . 6.000 4.169 3.704 5.031 . 0 0 "[ . 1 . 2]" 1
39 1 8 PRO HA 1 11 LYS H 3.000 . 3.500 3.304 2.930 3.520 0.020 18 0 "[ . 1 . 2]" 1
40 1 8 PRO HB2 1 9 ILE H 3.000 . 3.500 3.153 2.763 3.522 0.022 5 0 "[ . 1 . 2]" 1
41 1 8 PRO HD2 1 9 ILE H 4.000 . 6.000 2.570 2.454 2.729 . 0 0 "[ . 1 . 2]" 1
42 1 8 PRO HD3 1 9 ILE H 3.000 . 3.500 3.797 3.742 3.865 0.365 12 0 "[ . 1 . 2]" 1
43 1 8 PRO HG3 1 9 ILE H 3.000 . 3.500 3.751 3.483 4.072 0.572 5 2 "[ + 1 . -2]" 1
44 1 9 ILE H 1 9 ILE HB 2.500 . 2.700 2.212 2.065 2.379 . 0 0 "[ . 1 . 2]" 1
45 1 9 ILE H 1 9 ILE MD 4.000 . 6.000 2.936 1.760 4.182 0.040 10 0 "[ . 1 . 2]" 1
46 1 9 ILE H 1 9 ILE MG 4.000 . 6.000 3.609 2.634 3.710 . 0 0 "[ . 1 . 2]" 1
47 1 9 ILE H 1 10 LYS H 3.000 . 3.500 2.823 2.573 3.165 . 0 0 "[ . 1 . 2]" 1
48 1 9 ILE H 1 10 LYS HB3 4.000 . 6.000 4.977 4.624 5.415 . 0 0 "[ . 1 . 2]" 1
49 1 9 ILE HA 1 10 LYS H 4.000 . 6.000 3.536 3.435 3.595 . 0 0 "[ . 1 . 2]" 1
50 1 9 ILE HA 1 12 LEU H 4.000 . 6.000 3.765 3.145 4.378 . 0 0 "[ . 1 . 2]" 1
51 1 9 ILE HB 1 10 LYS H 3.000 . 3.500 2.806 2.261 3.558 0.058 5 0 "[ . 1 . 2]" 1
52 1 9 ILE MG 1 10 LYS H 4.000 . 6.000 3.055 1.767 3.579 0.033 5 0 "[ . 1 . 2]" 1
53 1 10 LYS H 1 10 LYS HB3 3.000 . 3.500 2.417 2.090 2.714 . 0 0 "[ . 1 . 2]" 1
54 1 10 LYS H 1 10 LYS HD2 4.000 . 6.000 4.260 3.746 4.777 . 0 0 "[ . 1 . 2]" 1
55 1 10 LYS H 1 10 LYS HG2 4.000 . 6.000 4.315 3.581 4.445 . 0 0 "[ . 1 . 2]" 1
56 1 10 LYS H 1 11 LYS H 3.000 . 3.500 2.516 2.226 2.719 . 0 0 "[ . 1 . 2]" 1
57 1 10 LYS HA 1 11 LYS H 3.000 . 3.500 3.510 3.459 3.555 0.055 2 0 "[ . 1 . 2]" 1
58 1 10 LYS HB3 1 11 LYS H 3.000 . 3.500 2.859 2.499 3.579 0.079 17 0 "[ . 1 . 2]" 1
59 1 10 LYS HD2 1 11 LYS H 3.000 . 3.500 3.373 3.072 3.511 0.011 12 0 "[ . 1 . 2]" 1
60 1 10 LYS HD3 1 13 PHE H 4.000 . 6.000 5.489 4.246 6.005 0.005 14 0 "[ . 1 . 2]" 1
61 1 11 LYS H 1 11 LYS HB2 2.500 . 2.700 2.102 1.942 2.393 . 0 0 "[ . 1 . 2]" 1
62 1 11 LYS H 1 12 LEU H 3.000 . 3.500 2.614 2.082 3.172 . 0 0 "[ . 1 . 2]" 1
63 1 11 LYS HB2 1 12 LEU H 3.000 . 3.500 3.011 2.233 3.497 . 0 0 "[ . 1 . 2]" 1
64 1 12 LEU H 1 12 LEU HB2 3.000 . 3.500 2.397 1.958 4.020 0.520 7 1 "[ . + 1 . 2]" 1
65 1 12 LEU H 1 12 LEU MD1 4.000 . 6.000 3.438 2.173 4.168 . 0 0 "[ . 1 . 2]" 1
66 1 12 LEU H 1 12 LEU HG 3.000 . 3.500 2.842 1.877 3.498 . 0 0 "[ . 1 . 2]" 1
67 1 12 LEU HA 1 13 PHE H 3.000 . 3.500 3.287 2.271 3.574 0.074 14 0 "[ . 1 . 2]" 1
68 1 12 LEU MD2 1 13 PHE H 4.000 . 6.000 4.607 3.844 5.080 . 0 0 "[ . 1 . 2]" 1
69 1 13 PHE H 1 13 PHE HB2 3.000 . 3.500 2.475 2.003 3.519 0.019 4 0 "[ . 1 . 2]" 1
70 1 13 PHE H 1 13 PHE HB3 3.000 . 3.500 3.148 2.193 3.541 0.041 14 0 "[ . 1 . 2]" 1
71 1 13 PHE H 1 13 PHE HD1 4.000 . 6.000 3.859 1.868 5.169 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 7:19:27 PM GMT (wattos1)