NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420244 |
2efz   |
15195 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2efz
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 69
_Distance_constraint_stats_list.Viol_count 555
_Distance_constraint_stats_list.Viol_total 6916.262
_Distance_constraint_stats_list.Viol_max 5.625
_Distance_constraint_stats_list.Viol_rms 0.7170
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2506
_Distance_constraint_stats_list.Viol_average_violations_only 0.6231
_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 0.034 0.034 18 0 "[ . 1 . 2]"
1 2 CYS 46.678 1.878 8 20 [*******+**********-*]
1 3 CYS 52.461 1.178 4 20 [***+-***************]
1 4 PRO 102.478 1.945 17 20 [******-*********+***]
1 5 PHE 104.414 5.625 14 20 [******-******+******]
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 64.928 1.945 17 20 [**********-*****+***]
1 8 CYS 0.624 0.066 1 0 "[ . 1 . 2]"
1 9 HIS 1.526 0.119 4 0 "[ . 1 . 2]"
1 10 GLU 0.890 0.083 5 0 "[ . 1 . 2]"
1 11 LEU 10.606 0.574 9 16 "[** *. **+* ****-****]"
1 12 CYS 8.994 0.410 1 0 "[ . 1 . 2]"
1 13 TYR 100.009 5.625 14 20 [******-******+******]
1 14 CYS 52.004 2.911 11 20 [**********+*******-*]
1 15 CYS 94.359 2.911 11 20 [****-*****+*********]
1 16 ASP 1.123 0.084 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 1 VAL HA 1 2 CYS H . . 2.770 2.522 2.466 2.716 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL HB 1 2 CYS H . . 3.520 2.399 2.119 3.554 0.034 18 0 "[ . 1 . 2]" 1
3 1 1 VAL QG 1 2 CYS H . . 7.620 3.069 2.003 3.177 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB3 . . 2.710 2.768 2.676 3.022 0.312 14 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 2 CYS HB3 . . 2.900 3.023 3.012 3.042 0.142 14 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 3 CYS H . . 2.770 2.562 2.502 2.628 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 14 CYS H . . 4.800 4.775 4.574 4.871 0.071 14 0 "[ . 1 . 2]" 1
8 1 2 CYS HB3 1 3 CYS H . . 3.050 3.246 3.153 3.294 0.244 15 0 "[ . 1 . 2]" 1
9 1 2 CYS HB3 1 15 CYS H . . 5.500 5.247 5.155 5.366 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS HB3 . . 2.990 3.626 2.985 3.678 0.688 12 19 [**-********+*******2] 1
11 1 3 CYS H 1 14 CYS H . . 4.800 4.810 4.709 4.846 0.046 5 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 15 CYS HA . . 3.240 3.310 3.242 3.362 0.122 19 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 4 PRO HG3 . . 3.420 4.578 4.561 4.598 1.178 4 20 [***+*-**************] 1
14 1 4 PRO HA 1 4 PRO HG3 . . 4.140 4.103 4.077 4.130 . 0 0 "[ . 1 . 2]" 1
15 1 4 PRO HA 1 5 PHE H . . 2.770 2.372 2.291 2.485 . 0 0 "[ . 1 . 2]" 1
16 1 4 PRO HA 1 16 ASP HB3 . . 3.860 2.338 2.168 3.654 . 0 0 "[ . 1 . 2]" 1
17 1 4 PRO HB3 1 4 PRO HD3 . . 2.400 2.866 2.822 2.917 0.517 4 4 "[ * +. - *1 . 2]" 1
18 1 4 PRO HB3 1 5 PHE H . . 3.420 3.724 3.539 3.835 0.415 2 0 "[ . 1 . 2]" 1
19 1 4 PRO HB3 1 7 GLY H . . 4.480 6.364 6.280 6.425 1.945 17 20 [-***************+***] 1
20 1 4 PRO HG3 1 7 GLY H . . 5.000 5.905 5.708 6.060 1.060 18 20 [*****-***********+**] 1
21 1 4 PRO HG3 1 7 GLY HA3 . . 3.800 4.207 4.011 4.496 0.696 20 2 "[ . 1- . +]" 1
22 1 5 PHE H 1 5 PHE QD . . 4.520 3.457 2.594 4.101 . 0 0 "[ . 1 . 2]" 1
23 1 5 PHE HA 1 6 GLY H . . 3.800 3.576 3.569 3.587 . 0 0 "[ . 1 . 2]" 1
24 1 5 PHE HA 1 7 GLY H . . 3.860 3.879 3.864 3.906 0.046 14 0 "[ . 1 . 2]" 1
25 1 5 PHE QD 1 6 GLY H . . 7.620 3.744 3.257 4.443 . 0 0 "[ . 1 . 2]" 1
26 1 6 GLY H 1 6 GLY HA3 . . 2.870 2.325 2.320 2.329 . 0 0 "[ . 1 . 2]" 1
27 1 6 GLY HA2 1 7 GLY H . . 3.670 2.612 2.588 2.654 . 0 0 "[ . 1 . 2]" 1
28 1 6 GLY HA3 1 7 GLY H . . 3.670 3.597 3.567 3.611 . 0 0 "[ . 1 . 2]" 1
29 1 7 GLY H 1 7 GLY HA3 . . 2.930 2.829 2.781 2.867 . 0 0 "[ . 1 . 2]" 1
30 1 7 GLY HA2 1 8 CYS H . . 3.550 3.581 3.551 3.616 0.066 1 0 "[ . 1 . 2]" 1
31 1 7 GLY HA3 1 8 CYS H . . 4.140 2.821 2.757 2.880 . 0 0 "[ . 1 . 2]" 1
32 1 8 CYS H 1 9 HIS H . . 4.800 4.600 4.060 4.677 . 0 0 "[ . 1 . 2]" 1
33 1 9 HIS H 1 9 HIS HB3 . . 3.730 3.700 3.307 3.779 0.049 1 0 "[ . 1 . 2]" 1
34 1 9 HIS H 1 11 LEU H . . 4.100 4.149 4.122 4.219 0.119 4 0 "[ . 1 . 2]" 1
35 1 9 HIS HB3 1 10 GLU H . . 3.270 2.242 2.102 2.439 . 0 0 "[ . 1 . 2]" 1
36 1 10 GLU HA 1 11 LEU H . . 3.700 3.511 3.451 3.579 . 0 0 "[ . 1 . 2]" 1
37 1 10 GLU HA 1 12 CYS H . . 3.800 3.845 3.811 3.883 0.083 5 0 "[ . 1 . 2]" 1
38 1 11 LEU H 1 11 LEU HA . . 3.000 2.826 2.785 2.857 . 0 0 "[ . 1 . 2]" 1
39 1 11 LEU H 1 11 LEU HB3 . . 2.900 3.355 2.834 3.474 0.574 9 16 "[** *. **+* ****-****]" 1
40 1 11 LEU H 1 11 LEU HG . . 4.320 2.980 2.274 4.152 . 0 0 "[ . 1 . 2]" 1
41 1 11 LEU H 1 12 CYS H . . 3.390 2.714 2.547 2.820 . 0 0 "[ . 1 . 2]" 1
42 1 11 LEU HA 1 11 LEU HB3 . . 3.020 2.673 2.470 3.031 0.011 5 0 "[ . 1 . 2]" 1
43 1 11 LEU HA 1 11 LEU HG . . 2.620 2.572 2.414 2.661 0.041 10 0 "[ . 1 . 2]" 1
44 1 11 LEU HA 1 12 CYS H . . 3.800 3.529 3.466 3.570 . 0 0 "[ . 1 . 2]" 1
45 1 11 LEU HB3 1 12 CYS H . . 5.310 3.653 2.876 4.024 . 0 0 "[ . 1 . 2]" 1
46 1 12 CYS H 1 12 CYS HB3 . . 2.800 2.616 2.390 2.661 . 0 0 "[ . 1 . 2]" 1
47 1 12 CYS H 1 13 TYR H . . 5.220 4.002 3.561 4.458 . 0 0 "[ . 1 . 2]" 1
48 1 12 CYS HA 1 12 CYS HB3 . . 2.620 3.023 3.016 3.030 0.410 1 0 "[ . 1 . 2]" 1
49 1 12 CYS HA 1 13 TYR H . . 2.680 2.256 2.183 2.398 . 0 0 "[ . 1 . 2]" 1
50 1 12 CYS HA 1 14 CYS H . . 4.010 3.968 3.878 4.032 0.022 20 0 "[ . 1 . 2]" 1
51 1 13 TYR H 1 13 TYR HB3 . . 3.140 3.063 2.865 3.357 0.217 7 0 "[ . 1 . 2]" 1
52 1 13 TYR H 1 14 CYS H . . 3.050 3.053 2.625 3.170 0.120 9 0 "[ . 1 . 2]" 1
53 1 13 TYR HA 1 14 CYS H . . 3.920 3.539 3.470 3.604 . 0 0 "[ . 1 . 2]" 1
54 1 13 TYR HB3 1 14 CYS H . . 3.420 2.659 2.322 3.489 0.069 7 0 "[ . 1 . 2]" 1
55 1 14 CYS H 1 14 CYS HB3 . . 3.270 2.640 2.450 2.816 . 0 0 "[ . 1 . 2]" 1
56 1 14 CYS H 1 15 CYS H . . 4.000 2.631 2.357 2.910 . 0 0 "[ . 1 . 2]" 1
57 1 14 CYS HA 1 15 CYS H . . 3.900 3.513 3.471 3.570 . 0 0 "[ . 1 . 2]" 1
58 1 14 CYS HB3 1 15 CYS H . . 3.400 3.048 2.375 3.804 0.404 17 0 "[ . 1 . 2]" 1
59 1 15 CYS H 1 15 CYS HB3 . . 3.300 3.509 3.435 3.535 0.235 13 0 "[ . 1 . 2]" 1
60 1 15 CYS HA 1 16 ASP H . . 2.800 2.254 2.149 2.338 . 0 0 "[ . 1 . 2]" 1
61 1 16 ASP H 1 16 ASP HB3 . . 2.740 2.308 2.211 2.819 0.079 6 0 "[ . 1 . 2]" 1
62 1 16 ASP HA 1 16 ASP HB3 . . 2.960 3.012 2.998 3.044 0.084 8 0 "[ . 1 . 2]" 1
63 1 2 CYS HB3 1 14 CYS HB3 . . 5.250 5.136 4.553 5.827 0.577 11 9 "[ . 1+*******-2]" 1
64 1 2 CYS HB3 1 15 CYS HA . . 3.700 5.362 5.209 5.578 1.878 8 20 [*******+****-*******] 1
65 1 3 CYS HA 1 4 PRO HD3 . . 2.900 2.477 2.412 2.565 . 0 0 "[ . 1 . 2]" 1
66 1 3 CYS HA 1 15 CYS HA . . 4.880 5.416 5.014 5.634 0.754 19 11 "[ - 1********+*]" 1
67 1 4 PRO HA 1 4 PRO HD3 . . 3.920 3.508 3.421 3.598 . 0 0 "[ . 1 . 2]" 1
68 1 5 PHE QE 1 13 TYR HA . . 7.620 12.517 10.454 13.245 5.625 14 20 [******-******+******] 1
69 1 14 CYS HB3 1 15 CYS HA . . 3.020 5.080 4.370 5.931 2.911 11 20 [**********+********-] 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 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 4 PRO O 1 8 CYS H . . 2.200 1.898 1.876 1.924 . 0 0 "[ . 1 . 2]" 2
2 1 4 PRO O 1 8 CYS N . . 3.200 2.825 2.784 2.865 . 0 0 "[ . 1 . 2]" 2
3 1 9 HIS O 1 12 CYS H . . 2.200 1.928 1.908 1.955 . 0 0 "[ . 1 . 2]" 2
4 1 9 HIS O 1 12 CYS N . . 3.200 2.899 2.879 2.927 . 0 0 "[ . 1 . 2]" 2
5 1 5 PHE O 1 7 GLY H . . 2.200 1.956 1.936 1.969 . 0 0 "[ . 1 . 2]" 2
6 1 5 PHE O 1 7 GLY N . . 3.200 2.856 2.837 2.875 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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