NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380407 |
1ieo   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ieo
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 61
_Distance_constraint_stats_list.Viol_count 174
_Distance_constraint_stats_list.Viol_total 103.871
_Distance_constraint_stats_list.Viol_max 0.112
_Distance_constraint_stats_list.Viol_rms 0.0133
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0298
_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 VAL 0.042 0.011 4 0 "[ . 1 . 2]"
1 2 GLY 0.828 0.058 6 0 "[ . 1 . 2]"
1 3 VAL 1.660 0.076 6 0 "[ . 1 . 2]"
1 4 CYS 1.405 0.112 4 0 "[ . 1 . 2]"
1 5 CYS 1.339 0.112 4 0 "[ . 1 . 2]"
1 6 GLY 0.102 0.016 17 0 "[ . 1 . 2]"
1 7 TYR 0.256 0.024 9 0 "[ . 1 . 2]"
1 8 LYS 0.319 0.057 7 0 "[ . 1 . 2]"
1 9 LEU 0.240 0.065 3 0 "[ . 1 . 2]"
1 10 CYS 0.297 0.065 3 0 "[ . 1 . 2]"
1 11 HIS 1.432 0.078 14 0 "[ . 1 . 2]"
1 12 HYP 1.303 0.076 6 0 "[ . 1 . 2]"
1 13 CYS 1.164 0.088 1 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 1 VAL HA 1 2 GLY H 0.000 . 3.500 3.038 2.118 3.511 0.011 4 0 "[ . 1 . 2]" 1
2 1 1 VAL QG 1 12 HYP HB2 0.000 . 7.000 2.614 1.870 3.807 . 0 0 "[ . 1 . 2]" 1
3 1 1 VAL QG 1 13 CYS H 0.000 . 6.000 4.171 3.761 4.463 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY HA2 1 3 VAL H 0.000 . 2.700 2.739 2.705 2.758 0.058 6 0 "[ . 1 . 2]" 1
5 1 2 GLY HA3 1 3 VAL H 0.000 . 2.700 2.347 2.253 2.483 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL H 1 3 VAL HB 0.000 . 3.500 2.607 2.500 2.726 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL HA 1 4 CYS H 0.000 . 2.700 2.331 2.043 2.502 . 0 0 "[ . 1 . 2]" 1
8 1 3 VAL HA 1 4 CYS HB3 0.000 . 6.000 4.564 4.368 4.736 . 0 0 "[ . 1 . 2]" 1
9 1 3 VAL HA 1 11 HIS H 0.000 . 5.000 4.871 4.358 5.019 0.019 17 0 "[ . 1 . 2]" 1
10 1 3 VAL HA 1 12 HYP HA 0.000 . 2.700 2.721 2.549 2.776 0.076 6 0 "[ . 1 . 2]" 1
11 1 3 VAL HA 1 12 HYP HB2 0.000 . 6.000 3.648 2.884 4.273 . 0 0 "[ . 1 . 2]" 1
12 1 3 VAL HA 1 13 CYS H 0.000 . 5.000 4.720 4.096 5.042 0.042 18 0 "[ . 1 . 2]" 1
13 1 3 VAL HB 1 4 CYS H 0.000 . 6.000 3.929 3.481 4.235 . 0 0 "[ . 1 . 2]" 1
14 1 3 VAL QG 1 4 CYS HB2 0.000 . 6.500 4.226 4.068 4.658 . 0 0 "[ . 1 . 2]" 1
15 1 3 VAL QG 1 4 CYS HB3 0.000 . 6.500 4.297 4.124 4.544 . 0 0 "[ . 1 . 2]" 1
16 1 3 VAL QG 1 10 CYS HA 0.000 . 6.500 4.035 3.672 4.350 . 0 0 "[ . 1 . 2]" 1
17 1 3 VAL QG 1 11 HIS H 0.000 . 7.000 3.669 3.043 4.025 . 0 0 "[ . 1 . 2]" 1
18 1 3 VAL QG 1 12 HYP HA 0.000 . 8.500 4.030 3.722 4.180 . 0 0 "[ . 1 . 2]" 1
19 1 4 CYS H 1 5 CYS H 0.000 . 5.000 2.661 1.883 3.572 . 0 0 "[ . 1 . 2]" 1
20 1 4 CYS H 1 5 CYS QB 0.000 . 4.500 3.587 3.108 3.996 . 0 0 "[ . 1 . 2]" 1
21 1 4 CYS HA 1 5 CYS H 0.000 . 2.700 2.618 2.247 2.812 0.112 4 0 "[ . 1 . 2]" 1
22 1 4 CYS HB2 1 5 CYS H 0.000 . 5.000 4.522 4.316 4.641 . 0 0 "[ . 1 . 2]" 1
23 1 4 CYS HB2 1 13 CYS HA 0.000 . 5.000 3.852 3.285 5.029 0.029 18 0 "[ . 1 . 2]" 1
24 1 4 CYS HB2 1 13 CYS HB2 0.000 . 4.500 3.684 2.935 4.244 . 0 0 "[ . 1 . 2]" 1
25 1 4 CYS HB2 1 13 CYS HB3 0.000 . 4.500 4.398 4.267 4.588 0.088 1 0 "[ . 1 . 2]" 1
26 1 4 CYS HB3 1 5 CYS H 0.000 . 5.000 4.218 3.854 4.396 . 0 0 "[ . 1 . 2]" 1
27 1 4 CYS HB3 1 13 CYS HA 0.000 . 3.500 2.883 2.266 3.573 0.073 9 0 "[ . 1 . 2]" 1
28 1 4 CYS HB3 1 13 CYS HB2 0.000 . 4.500 3.983 2.494 4.526 0.026 15 0 "[ . 1 . 2]" 1
29 1 4 CYS HB3 1 13 CYS HB3 0.000 . 4.500 4.284 3.822 4.546 0.046 5 0 "[ . 1 . 2]" 1
30 1 5 CYS H 1 10 CYS HA 0.000 . 5.000 4.041 3.637 4.588 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS HA 1 6 GLY H 0.000 . 2.700 2.165 2.026 2.286 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS HA 1 10 CYS HA 0.000 . 2.700 1.931 1.855 2.067 . 0 0 "[ . 1 . 2]" 1
33 1 5 CYS HA 1 10 CYS HB2 0.000 . 5.000 4.194 3.834 4.720 . 0 0 "[ . 1 . 2]" 1
34 1 5 CYS HA 1 10 CYS HB3 0.000 . 3.500 3.463 3.258 3.560 0.060 1 0 "[ . 1 . 2]" 1
35 1 5 CYS HA 1 11 HIS H 0.000 . 3.500 3.402 2.170 3.578 0.078 14 0 "[ . 1 . 2]" 1
36 1 5 CYS QB 1 6 GLY H 0.000 . 4.500 3.738 3.133 4.003 . 0 0 "[ . 1 . 2]" 1
37 1 5 CYS QB 1 10 CYS HA 0.000 . 4.500 3.036 2.689 3.516 . 0 0 "[ . 1 . 2]" 1
38 1 6 GLY H 1 7 TYR H 0.000 . 5.000 3.188 1.846 4.547 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLY H 1 9 LEU H 0.000 . 5.000 4.215 3.446 5.013 0.013 4 0 "[ . 1 . 2]" 1
40 1 6 GLY HA2 1 7 TYR H 0.000 . 3.500 2.999 2.155 3.516 0.016 17 0 "[ . 1 . 2]" 1
41 1 6 GLY HA3 1 7 TYR H 0.000 . 3.500 2.693 2.119 3.513 0.013 8 0 "[ . 1 . 2]" 1
42 1 7 TYR H 1 8 LYS H 0.000 . 5.000 2.806 1.575 4.110 . 0 0 "[ . 1 . 2]" 1
43 1 7 TYR HA 1 8 LYS H 0.000 . 3.500 3.296 2.117 3.524 0.024 9 0 "[ . 1 . 2]" 1
44 1 7 TYR HA 1 8 LYS QG 0.000 . 7.000 5.475 3.211 6.323 . 0 0 "[ . 1 . 2]" 1
45 1 7 TYR QB 1 8 LYS H 0.000 . 4.500 2.741 1.820 3.972 . 0 0 "[ . 1 . 2]" 1
46 1 7 TYR QB 1 8 LYS QG 0.000 . 8.000 4.494 2.564 5.834 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS H 1 9 LEU H 0.000 . 2.700 2.237 1.623 2.757 0.057 7 0 "[ . 1 . 2]" 1
48 1 8 LYS HA 1 9 LEU H 0.000 . 5.000 3.345 2.464 3.549 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS QB 1 9 LEU H 0.000 . 6.000 2.902 1.948 4.010 . 0 0 "[ . 1 . 2]" 1
50 1 9 LEU HA 1 10 CYS H 0.000 . 2.700 2.286 2.125 2.765 0.065 3 0 "[ . 1 . 2]" 1
51 1 9 LEU QB 1 10 CYS H 0.000 . 6.000 3.115 1.856 3.951 . 0 0 "[ . 1 . 2]" 1
52 1 9 LEU HG 1 10 CYS H 0.000 . 6.000 4.267 2.953 5.177 . 0 0 "[ . 1 . 2]" 1
53 1 10 CYS HA 1 11 HIS H 0.000 . 2.700 2.155 2.035 2.554 . 0 0 "[ . 1 . 2]" 1
54 1 10 CYS HB2 1 11 HIS H 0.000 . 5.000 4.161 3.253 4.494 . 0 0 "[ . 1 . 2]" 1
55 1 10 CYS HB3 1 11 HIS H 0.000 . 5.000 3.377 1.855 4.066 . 0 0 "[ . 1 . 2]" 1
56 1 11 HIS HB2 1 12 HYP HA 0.000 . 5.000 4.274 4.055 4.581 . 0 0 "[ . 1 . 2]" 1
57 1 11 HIS HB2 1 12 HYP HG 0.000 . 5.000 5.029 5.004 5.052 0.052 5 0 "[ . 1 . 2]" 1
58 1 11 HIS HB3 1 12 HYP HA 0.000 . 5.000 4.917 4.855 5.004 0.004 11 0 "[ . 1 . 2]" 1
59 1 11 HIS HB3 1 12 HYP HG 0.000 . 5.000 4.459 4.323 4.602 . 0 0 "[ . 1 . 2]" 1
60 1 12 HYP HA 1 13 CYS H 0.000 . 3.500 2.620 2.274 2.832 . 0 0 "[ . 1 . 2]" 1
61 1 12 HYP HB2 1 13 CYS H 0.000 . 6.000 4.555 4.345 4.648 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, June 21, 2024 5:52:15 AM GMT (wattos1)