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 |
|
|
412463 |
2bc7   |
6897 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2bc7
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 78
_Distance_constraint_stats_list.Viol_count 230
_Distance_constraint_stats_list.Viol_total 328.974
_Distance_constraint_stats_list.Viol_max 0.201
_Distance_constraint_stats_list.Viol_rms 0.0331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.0715
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 2.094 0.089 17 0 "[ . 1 . 2]"
1 4 SER 5.177 0.201 7 0 "[ . 1 . 2]"
1 5 ASP 1.901 0.083 14 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 5.642 0.170 20 0 "[ . 1 . 2]"
1 9 ALA 0.570 0.080 16 0 "[ . 1 . 2]"
1 10 TRP 5.280 0.161 15 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.024 0.017 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 1 GLY QA 1 3 CYS H 3.265 . 4.730 3.664 3.240 4.128 . 0 0 "[ . 1 . 2]" 1
2 1 3 CYS H 1 3 CYS HB2 2.675 . 3.550 2.503 2.284 2.617 . 0 0 "[ . 1 . 2]" 1
3 1 3 CYS H 1 3 CYS QB 2.350 . 2.900 2.456 2.258 2.555 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS H 1 3 CYS HB3 2.675 . 3.550 3.577 3.553 3.591 0.041 16 0 "[ . 1 . 2]" 1
5 1 3 CYS H 1 4 SER H 2.180 . 2.560 2.577 2.552 2.643 0.083 19 0 "[ . 1 . 2]" 1
6 1 3 CYS HA 1 3 CYS QB 2.220 . 2.640 2.351 2.305 2.452 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS HA 1 9 ALA MB 4.085 . 6.370 2.905 1.916 3.745 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS HA 1 12 CYS QB 4.090 . 6.380 2.607 2.399 2.887 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS QB 1 4 SER H 2.860 . 3.920 3.259 3.175 3.341 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS QB 1 9 ALA HA 2.955 . 4.110 3.990 3.409 4.190 0.080 16 0 "[ . 1 . 2]" 1
11 1 3 CYS QB 1 9 ALA MB 4.600 . 7.400 3.847 2.925 4.343 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB2 1 4 SER H 3.000 . 4.200 3.397 3.281 3.544 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HB3 1 4 SER H 3.000 . 4.200 4.206 4.032 4.289 0.089 17 0 "[ . 1 . 2]" 1
14 1 4 SER H 1 4 SER QB 2.445 . 3.090 2.523 2.479 2.547 . 0 0 "[ . 1 . 2]" 1
15 1 4 SER H 1 5 ASP HB2 3.650 . 5.500 4.724 4.526 4.834 . 0 0 "[ . 1 . 2]" 1
16 1 4 SER H 1 5 ASP QB 3.450 . 5.100 4.102 3.940 4.171 . 0 0 "[ . 1 . 2]" 1
17 1 4 SER H 1 5 ASP HB3 3.650 . 5.500 4.507 4.272 4.608 . 0 0 "[ . 1 . 2]" 1
18 1 4 SER H 1 9 ALA HA 3.650 . 5.500 5.132 4.941 5.495 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER HA 1 4 SER HB2 2.300 . 2.800 2.998 2.994 3.001 0.201 7 0 "[ . 1 . 2]" 1
20 1 4 SER HA 1 4 SER QB 2.190 . 2.580 2.303 2.291 2.328 . 0 0 "[ . 1 . 2]" 1
21 1 4 SER HA 1 4 SER HB3 2.300 . 2.800 2.393 2.378 2.425 . 0 0 "[ . 1 . 2]" 1
22 1 4 SER HB2 1 5 ASP H 3.650 . 5.500 2.935 2.736 3.382 . 0 0 "[ . 1 . 2]" 1
23 1 4 SER HB3 1 5 ASP H 3.650 . 5.500 4.036 3.922 4.276 . 0 0 "[ . 1 . 2]" 1
24 1 5 ASP H 1 5 ASP HB2 2.255 . 2.710 2.743 2.693 2.793 0.083 14 0 "[ . 1 . 2]" 1
25 1 5 ASP H 1 5 ASP QB 2.105 . 2.410 2.291 2.225 2.323 . 0 0 "[ . 1 . 2]" 1
26 1 5 ASP H 1 5 ASP HB3 2.255 . 2.710 2.457 2.345 2.538 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASP HA 1 5 ASP HB2 2.380 . 2.960 2.453 2.413 2.488 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASP HA 1 5 ASP QB 2.225 . 2.650 2.352 2.321 2.378 . 0 0 "[ . 1 . 2]" 1
29 1 5 ASP HA 1 5 ASP HB3 2.380 . 2.960 3.021 3.016 3.026 0.066 15 0 "[ . 1 . 2]" 1
30 1 5 ASP HA 1 6 PRO QD 2.505 . 3.210 1.881 1.847 1.924 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASP HA 1 7 ARG H 3.650 . 5.500 4.242 4.057 4.443 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASP QB 1 6 PRO QD 4.060 . 6.320 3.439 3.307 3.581 . 0 0 "[ . 1 . 2]" 1
33 1 5 ASP QB 1 7 ARG H 4.090 . 6.380 3.924 3.784 4.165 . 0 0 "[ . 1 . 2]" 1
34 1 5 ASP QB 1 7 ARG QG 3.100 . 4.400 3.801 3.361 4.046 . 0 0 "[ . 1 . 2]" 1
35 1 5 ASP HB2 1 6 PRO HD2 4.525 . 7.250 4.061 3.662 4.270 . 0 0 "[ . 1 . 2]" 1
36 1 5 ASP HB2 1 6 PRO HD3 4.525 . 7.250 4.414 4.201 4.925 . 0 0 "[ . 1 . 2]" 1
37 1 5 ASP HB3 1 6 PRO HD2 4.525 . 7.250 4.351 4.073 4.601 . 0 0 "[ . 1 . 2]" 1
38 1 5 ASP HB3 1 6 PRO HD3 4.525 . 7.250 4.780 4.610 5.164 . 0 0 "[ . 1 . 2]" 1
39 1 6 PRO HA 1 9 ALA H 3.435 . 5.070 3.749 3.494 3.926 . 0 0 "[ . 1 . 2]" 1
40 1 6 PRO HA 1 9 ALA MB 3.340 . 4.880 2.695 2.168 3.204 . 0 0 "[ . 1 . 2]" 1
41 1 6 PRO QD 1 7 ARG QG 4.525 . 7.250 4.457 3.427 5.231 . 0 0 "[ . 1 . 2]" 1
42 1 7 ARG H 1 7 ARG HB2 2.640 . 3.480 3.583 3.491 3.650 0.170 20 0 "[ . 1 . 2]" 1
43 1 7 ARG H 1 7 ARG QB 2.350 . 2.900 2.429 2.177 2.928 0.028 14 0 "[ . 1 . 2]" 1
44 1 7 ARG H 1 7 ARG HB3 2.640 . 3.480 2.478 2.199 3.130 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG H 1 7 ARG QD 4.090 . 6.380 3.936 3.217 4.262 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG H 1 7 ARG QG 2.800 . 3.800 2.519 1.883 3.168 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG HA 1 7 ARG HB2 2.195 . 2.590 2.322 2.210 2.634 0.044 14 0 "[ . 1 . 2]" 1
48 1 7 ARG HA 1 7 ARG QB 2.070 . 2.340 2.144 2.120 2.169 . 0 0 "[ . 1 . 2]" 1
49 1 7 ARG HA 1 7 ARG HB3 2.195 . 2.590 2.565 2.249 2.730 0.140 13 0 "[ . 1 . 2]" 1
50 1 7 ARG HA 1 9 ALA MB 4.165 . 6.530 4.621 4.202 5.205 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG QB 1 10 TRP HE3 2.740 . 3.680 3.795 3.755 3.841 0.161 15 0 "[ . 1 . 2]" 1
52 1 7 ARG QD 1 10 TRP HE3 3.950 . 6.100 6.061 5.879 6.165 0.065 13 0 "[ . 1 . 2]" 1
53 1 9 ALA H 1 9 ALA HA 2.285 . 2.770 2.778 2.744 2.850 0.080 17 0 "[ . 1 . 2]" 1
54 1 9 ALA HA 1 11 ARG H 3.650 . 5.500 3.646 3.132 4.016 . 0 0 "[ . 1 . 2]" 1
55 1 9 ALA HA 1 12 CYS QB 3.455 . 5.110 2.265 1.793 2.631 0.007 16 0 "[ . 1 . 2]" 1
56 1 10 TRP H 1 10 TRP HA 2.255 . 2.710 2.806 2.784 2.823 0.113 7 0 "[ . 1 . 2]" 1
57 1 10 TRP H 1 10 TRP QB 2.300 . 2.800 2.383 2.279 2.657 . 0 0 "[ . 1 . 2]" 1
58 1 10 TRP H 1 10 TRP HB3 2.535 . 3.270 2.419 2.306 2.732 . 0 0 "[ . 1 . 2]" 1
59 1 10 TRP H 1 11 ARG QB 3.965 . 6.130 4.506 4.278 4.832 . 0 0 "[ . 1 . 2]" 1
60 1 10 TRP HA 1 10 TRP HD1 2.860 . 3.920 3.954 3.918 3.992 0.072 5 0 "[ . 1 . 2]" 1
61 1 10 TRP HA 1 11 ARG H 2.625 . 3.450 3.368 3.334 3.426 . 0 0 "[ . 1 . 2]" 1
62 1 10 TRP QB 1 10 TRP HD1 2.580 . 3.360 2.963 2.859 3.156 . 0 0 "[ . 1 . 2]" 1
63 1 10 TRP QB 1 11 ARG H 3.175 . 4.550 3.727 3.579 3.806 . 0 0 "[ . 1 . 2]" 1
64 1 10 TRP HB2 1 11 ARG H 3.400 . 5.000 4.302 4.125 4.412 . 0 0 "[ . 1 . 2]" 1
65 1 10 TRP HB3 1 11 ARG H 3.400 . 5.000 4.090 3.848 4.322 . 0 0 "[ . 1 . 2]" 1
66 1 10 TRP HD1 1 11 ARG HA 3.650 . 5.500 3.084 2.792 3.640 . 0 0 "[ . 1 . 2]" 1
67 1 11 ARG H 1 11 ARG QB 2.725 . 3.650 2.470 2.309 2.705 . 0 0 "[ . 1 . 2]" 1
68 1 11 ARG H 1 11 ARG HG2 3.650 . 5.500 4.305 3.479 4.512 . 0 0 "[ . 1 . 2]" 1
69 1 11 ARG H 1 11 ARG QG 3.360 . 4.920 3.598 2.161 4.170 . 0 0 "[ . 1 . 2]" 1
70 1 11 ARG H 1 11 ARG HG3 3.650 . 5.500 4.000 2.182 4.914 . 0 0 "[ . 1 . 2]" 1
71 1 11 ARG HA 1 11 ARG HG2 2.520 . 3.240 2.776 2.336 3.002 . 0 0 "[ . 1 . 2]" 1
72 1 11 ARG HA 1 11 ARG QG 2.305 . 2.810 2.458 2.253 2.670 . 0 0 "[ . 1 . 2]" 1
73 1 11 ARG HA 1 11 ARG HG3 2.520 . 3.240 2.828 2.581 3.235 . 0 0 "[ . 1 . 2]" 1
74 1 11 ARG HA 1 12 CYS H 2.410 . 3.020 2.837 2.730 2.981 . 0 0 "[ . 1 . 2]" 1
75 1 12 CYS H 1 12 CYS HB2 2.625 . 3.450 3.228 2.670 3.467 0.017 18 0 "[ . 1 . 2]" 1
76 1 12 CYS H 1 12 CYS QB 2.355 . 2.910 2.613 2.280 2.740 . 0 0 "[ . 1 . 2]" 1
77 1 12 CYS H 1 12 CYS HB3 2.625 . 3.450 2.767 2.390 2.898 . 0 0 "[ . 1 . 2]" 1
78 1 12 CYS HA 1 12 CYS HB2 2.240 . 2.680 2.445 2.398 2.518 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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