NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636826 |
6nox   |
30562 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6nox
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 63
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 4.343
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0197
_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 PHE 0.090 0.054 10 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 HIS 0.090 0.054 10 0 "[ . 1 . 2]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TYR 0.063 0.033 17 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 9 0 "[ . 1 . 2]"
1 9 PRO 0.063 0.033 17 0 "[ . 1 . 2]"
1 10 GLU 0.000 0.000 9 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 TRP 0.064 0.024 18 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASN 0.064 0.024 18 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 PHE H 1 2 PHE QB 2.625 . 3.450 2.665 2.268 3.238 . 0 0 "[ . 1 . 2]" 1
2 1 2 PHE HA 1 2 PHE QD 3.055 . 4.310 2.819 2.471 3.764 . 0 0 "[ . 1 . 2]" 1
3 1 2 PHE QD 1 4 HIS QB 3.570 . 5.340 4.331 3.330 5.394 0.054 10 0 "[ . 1 . 2]" 1
4 1 3 CYS H 1 3 CYS QB 2.625 . 3.450 2.578 2.442 2.697 . 0 0 "[ . 1 . 2]" 1
5 1 3 CYS QB 1 4 HIS H 2.825 . 3.850 2.996 2.391 3.400 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS QB 1 11 CYS HA 2.955 . 4.110 3.471 2.915 3.805 . 0 0 "[ . 1 . 2]" 1
7 1 4 HIS H 1 4 HIS QB 2.625 . 3.450 2.347 2.222 2.536 . 0 0 "[ . 1 . 2]" 1
8 1 4 HIS H 1 10 GLU H 3.375 . 4.950 3.532 3.065 3.926 . 0 0 "[ . 1 . 2]" 1
9 1 4 HIS H 1 12 TRP HZ3 3.650 . 5.500 2.803 2.034 3.918 . 0 0 "[ . 1 . 2]" 1
10 1 4 HIS HA 1 5 ARG H 2.620 . 3.440 2.193 2.133 2.286 . 0 0 "[ . 1 . 2]" 1
11 1 4 HIS QB 1 12 TRP HH2 3.570 . 5.340 2.667 1.975 3.751 . 0 0 "[ . 1 . 2]" 1
12 1 4 HIS QB 1 12 TRP HZ3 3.410 . 5.020 2.416 1.868 3.388 . 0 0 "[ . 1 . 2]" 1
13 1 5 ARG H 1 5 ARG QB 2.700 . 3.600 2.519 2.278 2.889 . 0 0 "[ . 1 . 2]" 1
14 1 5 ARG H 1 6 SER H 2.990 . 4.180 3.670 2.567 4.078 . 0 0 "[ . 1 . 2]" 1
15 1 5 ARG QB 1 5 ARG HE 3.330 . 4.860 2.774 1.907 3.968 . 0 0 "[ . 1 . 2]" 1
16 1 6 SER H 1 7 TYR H 3.280 . 4.760 4.309 4.220 4.499 . 0 0 "[ . 1 . 2]" 1
17 1 6 SER HA 1 7 TYR H 2.625 . 3.450 2.754 2.536 2.892 . 0 0 "[ . 1 . 2]" 1
18 1 6 SER QB 1 7 TYR H 2.700 . 3.600 2.051 1.895 2.364 . 0 0 "[ . 1 . 2]" 1
19 1 7 TYR H 1 7 TYR HB2 2.780 . 3.760 3.148 2.737 3.358 . 0 0 "[ . 1 . 2]" 1
20 1 7 TYR H 1 7 TYR HB3 2.780 . 3.760 2.801 2.636 3.012 . 0 0 "[ . 1 . 2]" 1
21 1 7 TYR H 1 7 TYR QD 3.335 . 4.870 4.377 4.287 4.472 . 0 0 "[ . 1 . 2]" 1
22 1 7 TYR HA 1 7 TYR QD 2.805 . 3.810 2.680 2.417 3.044 . 0 0 "[ . 1 . 2]" 1
23 1 7 TYR HA 1 8 PRO HA 2.525 . 3.250 2.005 1.881 2.161 . 0 0 "[ . 1 . 2]" 1
24 1 7 TYR HA 1 9 PRO HD2 2.925 . 4.050 3.725 3.126 4.083 0.033 17 0 "[ . 1 . 2]" 1
25 1 7 TYR HA 1 9 PRO QD 2.670 . 3.540 2.507 2.013 2.883 . 0 0 "[ . 1 . 2]" 1
26 1 7 TYR HA 1 9 PRO HD3 2.925 . 4.050 2.552 2.038 2.972 . 0 0 "[ . 1 . 2]" 1
27 1 7 TYR QD 1 8 PRO HA 2.950 . 4.100 3.143 2.534 3.709 . 0 0 "[ . 1 . 2]" 1
28 1 7 TYR QD 1 8 PRO QD 3.295 . 4.790 4.011 3.351 4.403 . 0 0 "[ . 1 . 2]" 1
29 1 7 TYR QD 1 9 PRO QD 2.835 . 3.870 2.963 2.138 3.549 . 0 0 "[ . 1 . 2]" 1
30 1 7 TYR QE 1 8 PRO HA 3.375 . 4.950 4.171 3.617 4.611 . 0 0 "[ . 1 . 2]" 1
31 1 7 TYR QE 1 9 PRO QD 3.520 . 5.240 4.127 3.342 4.840 . 0 0 "[ . 1 . 2]" 1
32 1 8 PRO HA 1 9 PRO HD2 2.610 . 3.420 2.438 2.118 2.926 . 0 0 "[ . 1 . 2]" 1
33 1 8 PRO HA 1 9 PRO QD 2.395 . 2.990 2.046 1.887 2.152 . 0 0 "[ . 1 . 2]" 1
34 1 8 PRO HA 1 9 PRO HD3 2.610 . 3.420 2.275 1.910 2.487 . 0 0 "[ . 1 . 2]" 1
35 1 8 PRO QB 1 9 PRO QD 2.620 . 3.440 2.603 2.341 2.859 . 0 0 "[ . 1 . 2]" 1
36 1 8 PRO QB 1 10 GLU H 3.570 . 5.340 4.984 4.256 5.340 0.000 9 0 "[ . 1 . 2]" 1
37 1 9 PRO HA 1 10 GLU H 2.440 . 3.080 2.145 2.099 2.221 . 0 0 "[ . 1 . 2]" 1
38 1 10 GLU H 1 11 CYS H 3.365 . 4.930 4.440 4.279 4.535 . 0 0 "[ . 1 . 2]" 1
39 1 10 GLU HA 1 10 GLU QG 2.760 . 3.720 2.703 2.343 3.371 . 0 0 "[ . 1 . 2]" 1
40 1 10 GLU HA 1 11 CYS H 2.415 . 3.030 2.181 2.075 2.350 . 0 0 "[ . 1 . 2]" 1
41 1 10 GLU HB2 1 11 CYS H 3.550 . 5.300 3.957 2.420 4.441 . 0 0 "[ . 1 . 2]" 1
42 1 10 GLU HB3 1 11 CYS H 3.550 . 5.300 3.528 2.924 4.314 . 0 0 "[ . 1 . 2]" 1
43 1 11 CYS H 1 11 CYS HB2 2.970 . 4.140 2.728 2.438 3.200 . 0 0 "[ . 1 . 2]" 1
44 1 11 CYS H 1 11 CYS QB 2.665 . 3.530 2.539 2.404 2.637 . 0 0 "[ . 1 . 2]" 1
45 1 11 CYS H 1 11 CYS HB3 2.970 . 4.140 3.428 2.716 3.752 . 0 0 "[ . 1 . 2]" 1
46 1 11 CYS HA 1 12 TRP H 2.425 . 3.050 2.174 2.046 2.305 . 0 0 "[ . 1 . 2]" 1
47 1 11 CYS HA 1 12 TRP HE3 3.060 . 4.320 3.093 2.563 4.211 . 0 0 "[ . 1 . 2]" 1
48 1 11 CYS QB 1 12 TRP H 3.070 . 4.340 3.092 2.669 3.546 . 0 0 "[ . 1 . 2]" 1
49 1 11 CYS HB2 1 12 TRP H 3.395 . 4.990 4.025 3.860 4.305 . 0 0 "[ . 1 . 2]" 1
50 1 11 CYS HB3 1 12 TRP H 3.395 . 4.990 3.247 2.721 3.875 . 0 0 "[ . 1 . 2]" 1
51 1 12 TRP H 1 12 TRP QB 2.505 . 3.210 2.501 2.378 3.063 . 0 0 "[ . 1 . 2]" 1
52 1 12 TRP H 1 12 TRP HE3 3.030 . 4.260 2.521 2.190 3.537 . 0 0 "[ . 1 . 2]" 1
53 1 12 TRP H 1 14 ASN H 3.290 . 4.780 4.357 3.762 4.799 0.019 9 0 "[ . 1 . 2]" 1
54 1 12 TRP HA 1 12 TRP HD1 3.185 . 4.570 3.339 2.821 4.540 . 0 0 "[ . 1 . 2]" 1
55 1 12 TRP QB 1 12 TRP HE3 2.740 . 3.680 2.578 2.397 2.692 . 0 0 "[ . 1 . 2]" 1
56 1 12 TRP QB 1 13 PRO QD 2.500 . 3.200 2.312 2.015 2.760 . 0 0 "[ . 1 . 2]" 1
57 1 12 TRP QB 1 14 ASN H 2.705 . 3.610 2.814 2.512 3.634 0.024 18 0 "[ . 1 . 2]" 1
58 1 12 TRP HD1 1 13 PRO QD 3.115 . 4.430 3.260 2.830 3.961 . 0 0 "[ . 1 . 2]" 1
59 1 13 PRO QB 1 14 ASN H 2.945 . 4.090 3.460 2.840 3.939 . 0 0 "[ . 1 . 2]" 1
60 1 13 PRO QD 1 14 ASN H 3.075 . 4.350 3.253 2.740 4.213 . 0 0 "[ . 1 . 2]" 1
61 1 14 ASN H 1 14 ASN HB2 2.990 . 4.180 2.697 2.401 3.708 . 0 0 "[ . 1 . 2]" 1
62 1 14 ASN H 1 14 ASN QB 2.670 . 3.540 2.403 2.205 2.731 . 0 0 "[ . 1 . 2]" 1
63 1 14 ASN H 1 14 ASN HB3 2.990 . 4.180 2.990 2.336 3.784 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Monday, June 17, 2024 12:27:15 PM GMT (wattos1)