NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431394 |
2jqc   |
15273 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jqc
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 86
_Distance_constraint_stats_list.Viol_count 428
_Distance_constraint_stats_list.Viol_total 555.266
_Distance_constraint_stats_list.Viol_max 0.342
_Distance_constraint_stats_list.Viol_rms 0.0368
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0161
_Distance_constraint_stats_list.Viol_average_violations_only 0.0649
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TRP 0.251 0.083 6 0 "[ . 1 . 2]"
1 3 GLU 6.629 0.170 6 0 "[ . 1 . 2]"
1 4 TYR 3.071 0.170 6 0 "[ . 1 . 2]"
1 5 HIS 0.862 0.078 4 0 "[ . 1 . 2]"
1 6 ALA 2.140 0.106 2 0 "[ . 1 . 2]"
1 7 HIS 5.249 0.141 17 0 "[ . 1 . 2]"
1 8 PRO 7.594 0.141 17 0 "[ . 1 . 2]"
1 9 LYS 3.708 0.260 18 0 "[ . 1 . 2]"
1 10 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 4.022 0.260 18 0 "[ . 1 . 2]"
1 12 SER 2.220 0.342 17 0 "[ . 1 . 2]"
1 13 PHE 3.003 0.342 17 0 "[ . 1 . 2]"
1 14 TRP 2.657 0.120 13 0 "[ . 1 . 2]"
1 15 THR 1.468 0.120 13 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 5 HIS H 1 5 HIS HB2 . . 3.610 3.563 3.526 3.589 . 0 0 "[ . 1 . 2]" 1
2 1 5 HIS H 1 5 HIS HB3 . . 2.400 2.426 2.371 2.478 0.078 4 0 "[ . 1 . 2]" 1
3 1 4 TYR HA 1 5 HIS H . . 2.430 2.205 2.149 2.435 0.005 13 0 "[ . 1 . 2]" 1
4 1 7 HIS H 1 7 HIS HB2 . . 2.580 2.604 2.590 2.620 0.040 17 0 "[ . 1 . 2]" 1
5 1 7 HIS H 1 7 HIS HB3 . . 2.520 2.318 2.286 2.354 . 0 0 "[ . 1 . 2]" 1
6 1 6 ALA HA 1 7 HIS H . . 2.400 2.305 2.271 2.334 . 0 0 "[ . 1 . 2]" 1
7 1 7 HIS H 1 7 HIS HA . . 3.110 2.766 2.752 2.785 . 0 0 "[ . 1 . 2]" 1
8 1 8 PRO HA 1 9 LYS H . . 2.400 2.339 2.315 2.379 . 0 0 "[ . 1 . 2]" 1
9 1 9 LYS H 1 9 LYS HB2 . . 2.900 2.488 2.400 2.550 . 0 0 "[ . 1 . 2]" 1
10 1 9 LYS H 1 9 LYS HB3 . . 2.490 2.510 2.479 2.536 0.046 12 0 "[ . 1 . 2]" 1
11 1 6 ALA H 1 7 HIS H . . 3.830 3.902 3.882 3.936 0.106 2 0 "[ . 1 . 2]" 1
12 1 8 PRO HA 1 8 PRO HB2 . . 2.590 2.695 2.691 2.700 0.110 2 0 "[ . 1 . 2]" 1
13 1 8 PRO HA 1 8 PRO HB3 . . 2.860 2.283 2.274 2.291 . 0 0 "[ . 1 . 2]" 1
14 1 8 PRO HB2 1 9 LYS H . . 3.330 2.774 2.726 2.823 . 0 0 "[ . 1 . 2]" 1
15 1 11 ASN QB 1 12 SER H . . 4.650 2.861 2.758 3.016 . 0 0 "[ . 1 . 2]" 1
16 1 13 PHE H 1 13 PHE HA . . 2.740 2.822 2.807 2.842 0.102 7 0 "[ . 1 . 2]" 1
17 1 11 ASN H 1 12 SER H . . 3.270 2.880 2.823 2.926 . 0 0 "[ . 1 . 2]" 1
18 1 9 LYS HA 1 9 LYS HB3 . . 3.110 3.047 3.039 3.052 . 0 0 "[ . 1 . 2]" 1
19 1 5 HIS HB3 1 6 ALA H . . 3.890 3.903 3.851 3.922 0.032 4 0 "[ . 1 . 2]" 1
20 1 5 HIS HB2 1 6 ALA H . . 3.730 2.573 2.492 2.748 . 0 0 "[ . 1 . 2]" 1
21 1 4 TYR HA 1 4 TYR HB3 . . 3.140 3.041 3.036 3.043 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLU H 1 3 GLU HB3 . . 2.550 2.595 2.564 2.642 0.092 3 0 "[ . 1 . 2]" 1
23 1 3 GLU HB3 1 4 TYR H . . 3.400 3.553 3.529 3.570 0.170 6 0 "[ . 1 . 2]" 1
24 1 3 GLU HB2 1 4 TYR H . . 2.400 2.123 2.058 2.201 . 0 0 "[ . 1 . 2]" 1
25 1 3 GLU HA 1 4 TYR H . . 2.590 2.506 2.386 2.584 . 0 0 "[ . 1 . 2]" 1
26 1 15 THR H 1 15 THR HB . . 3.830 2.660 2.334 3.569 . 0 0 "[ . 1 . 2]" 1
27 1 14 TRP HA 1 15 THR H . . 3.240 3.294 3.003 3.360 0.120 13 0 "[ . 1 . 2]" 1
28 1 2 TRP QB 1 3 GLU H . . 5.170 3.951 3.276 4.096 . 0 0 "[ . 1 . 2]" 1
29 1 2 TRP HA 1 3 GLU H . . 2.770 2.412 2.177 2.816 0.046 8 0 "[ . 1 . 2]" 1
30 1 12 SER HA 1 14 TRP H . . 3.300 3.359 3.345 3.380 0.080 4 0 "[ . 1 . 2]" 1
31 1 14 TRP H 1 14 TRP HB2 . . 3.550 2.496 2.315 2.817 . 0 0 "[ . 1 . 2]" 1
32 1 14 TRP H 1 14 TRP HB3 . . 3.920 2.907 2.520 3.683 . 0 0 "[ . 1 . 2]" 1
33 1 4 TYR HA 1 4 TYR HB2 . . 2.590 2.460 2.415 2.491 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR H 1 4 TYR HB3 . . 3.210 2.495 2.404 2.551 . 0 0 "[ . 1 . 2]" 1
35 1 4 TYR H 1 4 TYR HB2 . . 3.170 2.625 2.507 2.781 . 0 0 "[ . 1 . 2]" 1
36 1 12 SER H 1 12 SER HA . . 2.800 2.812 2.792 2.837 0.037 16 0 "[ . 1 . 2]" 1
37 1 13 PHE H 1 13 PHE HB2 . . 2.400 2.425 2.411 2.442 0.042 13 0 "[ . 1 . 2]" 1
38 1 13 PHE H 1 13 PHE HB3 . . 2.400 2.396 2.359 2.419 0.019 19 0 "[ . 1 . 2]" 1
39 1 13 PHE HB3 1 14 TRP H . . 4.260 2.996 2.898 3.137 . 0 0 "[ . 1 . 2]" 1
40 1 13 PHE HB2 1 14 TRP H . . 5.070 4.120 4.079 4.185 . 0 0 "[ . 1 . 2]" 1
41 1 9 LYS HB3 1 11 ASN H . . 4.660 3.741 3.329 4.152 . 0 0 "[ . 1 . 2]" 1
42 1 2 TRP H 1 3 GLU H . . 4.010 3.796 2.583 4.093 0.083 6 0 "[ . 1 . 2]" 1
43 1 1 ASP HA 1 2 TRP H . . 3.110 2.321 2.170 2.398 . 0 0 "[ . 1 . 2]" 1
44 1 7 HIS HA 1 7 HIS HB3 . . 3.050 3.020 3.013 3.033 . 0 0 "[ . 1 . 2]" 1
45 1 7 HIS HA 1 7 HIS HB2 . . 3.050 2.318 2.301 2.345 . 0 0 "[ . 1 . 2]" 1
46 1 5 HIS HA 1 5 HIS HB2 . . 3.140 2.371 2.316 2.469 . 0 0 "[ . 1 . 2]" 1
47 1 3 GLU HA 1 3 GLU HB2 . . 2.520 2.440 2.423 2.456 . 0 0 "[ . 1 . 2]" 1
48 1 8 PRO HB3 1 9 LYS H . . 3.550 3.581 3.559 3.607 0.057 17 0 "[ . 1 . 2]" 1
49 1 3 GLU H 1 3 GLU HB2 . . 3.420 3.541 3.532 3.553 0.133 8 0 "[ . 1 . 2]" 1
50 1 5 HIS HA 1 6 ALA H . . 2.490 2.372 2.297 2.431 . 0 0 "[ . 1 . 2]" 1
51 1 11 ASN H 1 11 ASN HA . . 2.700 2.767 2.754 2.786 0.086 16 0 "[ . 1 . 2]" 1
52 1 7 HIS HB3 1 7 HIS HD2 . . 3.580 2.716 2.688 2.751 . 0 0 "[ . 1 . 2]" 1
53 1 7 HIS HB3 1 7 HIS HE1 . . 5.500 5.306 5.297 5.328 . 0 0 "[ . 1 . 2]" 1
54 1 8 PRO HA 1 8 PRO QG . . 3.850 3.516 3.512 3.522 . 0 0 "[ . 1 . 2]" 1
55 1 8 PRO HB2 1 8 PRO HD2 . . 4.000 4.098 4.094 4.101 0.101 13 0 "[ . 1 . 2]" 1
56 1 8 PRO HB2 1 8 PRO HD3 . . 4.000 3.885 3.876 3.899 . 0 0 "[ . 1 . 2]" 1
57 1 7 HIS HA 1 8 PRO QG . . 6.390 4.003 3.984 4.013 . 0 0 "[ . 1 . 2]" 1
58 1 8 PRO QG 1 9 LYS H . . 6.390 4.271 4.226 4.316 . 0 0 "[ . 1 . 2]" 1
59 1 7 HIS H 1 8 PRO HD3 . . 4.850 4.874 4.864 4.893 0.043 13 0 "[ . 1 . 2]" 1
60 1 7 HIS H 1 8 PRO HD2 . . 5.160 4.894 4.861 4.903 . 0 0 "[ . 1 . 2]" 1
61 1 2 TRP HA 1 2 TRP HD1 . . 5.100 3.915 2.398 4.630 . 0 0 "[ . 1 . 2]" 1
62 1 2 TRP HA 1 2 TRP HE3 . . 5.500 3.416 2.426 5.266 . 0 0 "[ . 1 . 2]" 1
63 1 4 TYR QE 1 6 ALA HA . . 7.630 4.639 3.773 5.621 . 0 0 "[ . 1 . 2]" 1
64 1 4 TYR QD 1 6 ALA HA . . 7.630 4.752 4.451 5.696 . 0 0 "[ . 1 . 2]" 1
65 1 4 TYR QD 1 5 HIS H . . 7.630 3.670 3.166 4.592 . 0 0 "[ . 1 . 2]" 1
66 1 2 TRP H 1 2 TRP HD1 . . 5.500 4.102 2.892 5.229 . 0 0 "[ . 1 . 2]" 1
67 1 9 LYS QG 1 11 ASN H . . 6.380 2.035 1.913 2.231 . 0 0 "[ . 1 . 2]" 1
68 1 4 TYR QD 1 6 ALA H . . 7.630 5.861 5.612 6.502 . 0 0 "[ . 1 . 2]" 1
69 1 8 PRO HB3 1 8 PRO HD3 . . 4.140 2.854 2.833 2.888 . 0 0 "[ . 1 . 2]" 1
70 1 8 PRO HB3 1 8 PRO HD2 . . 3.860 3.832 3.822 3.849 . 0 0 "[ . 1 . 2]" 1
71 1 5 HIS H 1 5 HIS HD2 . . 5.500 3.532 2.205 5.141 . 0 0 "[ . 1 . 2]" 1
72 1 10 HYP HG 1 11 ASN H . . 4.320 2.930 2.453 3.682 . 0 0 "[ . 1 . 2]" 1
73 1 10 HYP HA 1 10 HYP HG . . 4.540 3.840 3.803 3.996 . 0 0 "[ . 1 . 2]" 1
74 1 6 ALA MB 1 7 HIS H . . 4.880 3.676 3.654 3.694 . 0 0 "[ . 1 . 2]" 1
75 1 6 ALA MB 1 7 HIS HD2 . . 6.520 6.540 6.526 6.548 0.028 10 0 "[ . 1 . 2]" 1
76 1 4 TYR QD 1 6 ALA MB . . 6.720 5.644 5.181 6.080 . 0 0 "[ . 1 . 2]" 1
77 1 4 TYR QE 1 6 ALA MB . . 8.650 5.740 4.953 6.214 . 0 0 "[ . 1 . 2]" 1
78 1 5 HIS HA 1 6 ALA MB . . 5.620 4.079 3.944 4.130 . 0 0 "[ . 1 . 2]" 1
79 1 6 ALA MB 1 8 PRO HD3 . . 6.430 5.306 5.190 5.363 . 0 0 "[ . 1 . 2]" 1
80 1 6 ALA MB 1 8 PRO HD2 . . 6.520 6.204 6.093 6.244 . 0 0 "[ . 1 . 2]" 1
81 1 12 SER QB 1 13 PHE HA . . 4.310 4.324 4.209 4.652 0.342 17 0 "[ . 1 . 2]" 1
82 1 9 LYS HA 1 11 ASN QB . . 4.800 4.934 4.822 5.060 0.260 18 0 "[ . 1 . 2]" 1
83 1 7 HIS HA 1 8 PRO HD3 . . 2.710 2.301 2.287 2.349 . 0 0 "[ . 1 . 2]" 1
84 1 7 HIS HA 1 8 PRO HD2 . . 2.680 2.312 2.241 2.337 . 0 0 "[ . 1 . 2]" 1
85 1 7 HIS HB3 1 8 PRO HD2 . . 4.540 4.218 4.157 4.261 . 0 0 "[ . 1 . 2]" 1
86 1 7 HIS HB2 1 8 PRO HD2 . . 3.500 3.621 3.613 3.641 0.141 17 0 "[ . 1 . 2]" 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 3
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 70.231
_Distance_constraint_stats_list.Viol_max 0.801
_Distance_constraint_stats_list.Viol_rms 0.1480
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0585
_Distance_constraint_stats_list.Viol_average_violations_only 0.1848
_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 11 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 3.512 0.801 13 2 "[ . - 1 + . 2]"
1 14 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 THR 3.512 0.801 13 2 "[ . - 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 11 ASN O 1 14 TRP H . . 2.200 2.024 1.987 2.063 . 0 0 "[ . 1 . 2]" 2
2 1 11 ASN O 1 14 TRP N . . 3.200 3.021 2.976 3.066 . 0 0 "[ . 1 . 2]" 2
3 1 12 SER O 1 15 THR H . . 2.200 2.375 2.185 3.001 0.801 13 2 "[ . - 1 + . 2]" 2
stop_
save_
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