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 |
|
|
380687 |
1im1   |
4420 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1im1
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 75
_Distance_constraint_stats_list.Viol_count 300
_Distance_constraint_stats_list.Viol_total 360.597
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0263
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.0601
_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 0.616 0.080 14 0 "[ . 1 . 2]"
1 2 CYS 2.352 0.084 17 0 "[ . 1 . 2]"
1 3 CYS 1.070 0.077 2 0 "[ . 1 . 2]"
1 4 SER 0.126 0.071 14 0 "[ . 1 . 2]"
1 5 ASP 1.803 0.073 2 0 "[ . 1 . 2]"
1 6 PRO 1.979 0.086 10 0 "[ . 1 . 2]"
1 7 ARG 5.432 0.092 15 0 "[ . 1 . 2]"
1 8 CYS 5.167 0.098 3 0 "[ . 1 . 2]"
1 9 ALA 3.079 0.098 3 0 "[ . 1 . 2]"
1 10 TRP 3.964 0.096 20 0 "[ . 1 . 2]"
1 11 ARG 1.944 0.086 15 0 "[ . 1 . 2]"
1 12 CYS 1.604 0.086 15 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 . . 5.050 3.561 3.102 3.921 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 4 SER H . . 5.420 3.974 3.067 4.456 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY HA2 1 2 CYS H . . 2.830 2.600 2.209 2.896 0.066 16 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 2 CYS H . . 2.830 2.616 2.326 2.910 0.080 14 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB2 . . 3.170 2.176 1.972 2.716 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 2 CYS QB . . 2.950 2.076 1.956 2.287 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 2 CYS HB3 . . 3.170 3.016 2.282 3.254 0.084 17 0 "[ . 1 . 2]" 1
8 1 2 CYS H 1 3 CYS H . . 3.050 2.892 2.526 3.108 0.058 9 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 2 CYS HB2 . . 2.990 2.747 2.398 2.975 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HA 1 2 CYS HB3 . . 2.990 2.923 2.753 3.033 0.043 13 0 "[ . 1 . 2]" 1
11 1 2 CYS HA 1 5 ASP HB3 . . 3.300 3.071 2.413 3.373 0.073 2 0 "[ . 1 . 2]" 1
12 1 2 CYS QB 1 3 CYS H . . 3.710 2.747 2.218 3.169 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS H 1 3 CYS HB2 . . 2.680 2.574 2.220 2.757 0.077 2 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 4 SER H . . 3.240 2.944 2.779 3.295 0.055 15 0 "[ . 1 . 2]" 1
15 1 3 CYS HA 1 3 CYS HB3 . . 2.550 2.464 2.338 2.623 0.073 12 0 "[ . 1 . 2]" 1
16 1 3 CYS HA 1 9 ALA HA . . 2.770 2.502 2.111 2.829 0.059 14 0 "[ . 1 . 2]" 1
17 1 3 CYS HB2 1 4 SER H . . 3.730 3.138 2.805 3.801 0.071 14 0 "[ . 1 . 2]" 1
18 1 3 CYS HB2 1 12 CYS QB . . 6.380 4.096 3.489 4.562 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HB3 1 12 CYS QB . . 4.990 3.171 2.156 4.072 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASP H 1 5 ASP HB2 . . 3.170 2.928 2.495 3.151 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASP H 1 5 ASP HB3 . . 2.990 2.390 2.273 2.555 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASP HA 1 5 ASP HB2 . . 2.620 2.429 2.373 2.461 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASP HA 1 6 PRO HD2 . . 2.550 2.298 2.139 2.571 0.021 13 0 "[ . 1 . 2]" 1
24 1 5 ASP HA 1 6 PRO QD . . 2.320 2.115 2.048 2.244 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASP HA 1 6 PRO HD3 . . 2.550 2.516 2.338 2.617 0.067 17 0 "[ . 1 . 2]" 1
26 1 5 ASP HB3 1 8 CYS H . . 3.240 3.225 2.912 3.310 0.070 4 0 "[ . 1 . 2]" 1
27 1 6 PRO HA 1 7 ARG H . . 3.390 3.463 3.449 3.476 0.086 10 0 "[ . 1 . 2]" 1
28 1 6 PRO HA 1 8 CYS H . . 3.950 3.656 3.448 3.859 . 0 0 "[ . 1 . 2]" 1
29 1 6 PRO HA 1 9 ALA MB . . 4.140 2.575 2.074 3.219 . 0 0 "[ . 1 . 2]" 1
30 1 6 PRO QD 1 7 ARG H . . 4.800 2.947 2.526 3.316 . 0 0 "[ . 1 . 2]" 1
31 1 6 PRO HD2 1 7 ARG H . . 5.000 3.024 2.567 3.435 . 0 0 "[ . 1 . 2]" 1
32 1 6 PRO HD3 1 7 ARG H . . 5.000 4.086 3.760 4.370 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG H 1 7 ARG HB2 . . 3.050 2.330 2.118 2.579 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 7 ARG QB . . 2.810 2.217 2.086 2.377 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG H 1 7 ARG HB3 . . 3.050 2.870 2.645 3.135 0.085 18 0 "[ . 1 . 2]" 1
36 1 7 ARG H 1 7 ARG HE . . 5.500 4.456 3.083 5.538 0.038 8 0 "[ . 1 . 2]" 1
37 1 7 ARG H 1 7 ARG QG . . 4.360 3.969 3.676 4.032 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG H 1 8 CYS H . . 2.770 2.361 2.171 2.556 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG HA 1 7 ARG HB2 . . 2.860 2.716 2.563 2.918 0.058 18 0 "[ . 1 . 2]" 1
40 1 7 ARG HA 1 7 ARG HB3 . . 2.860 2.928 2.847 2.952 0.092 15 0 "[ . 1 . 2]" 1
41 1 7 ARG HA 1 8 CYS H . . 3.240 3.308 3.258 3.323 0.083 6 0 "[ . 1 . 2]" 1
42 1 7 ARG QB 1 7 ARG HE . . 4.010 2.453 1.932 3.550 . 0 0 "[ . 1 . 2]" 1
43 1 7 ARG QB 1 8 CYS H . . 3.950 3.348 3.202 3.522 . 0 0 "[ . 1 . 2]" 1
44 1 7 ARG HB2 1 7 ARG HE . . 4.600 2.853 1.942 3.894 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG HB2 1 8 CYS H . . 4.110 4.035 3.618 4.186 0.076 15 0 "[ . 1 . 2]" 1
46 1 7 ARG HB3 1 7 ARG HE . . 4.600 3.201 1.958 4.505 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG HB3 1 8 CYS H . . 4.110 3.591 3.343 3.795 . 0 0 "[ . 1 . 2]" 1
48 1 7 ARG QG 1 8 CYS H . . 6.380 4.627 4.439 4.907 . 0 0 "[ . 1 . 2]" 1
49 1 8 CYS H 1 8 CYS HB2 . . 2.860 2.814 2.567 2.920 0.060 5 0 "[ . 1 . 2]" 1
50 1 8 CYS H 1 8 CYS HB3 . . 3.760 2.957 2.826 3.033 . 0 0 "[ . 1 . 2]" 1
51 1 8 CYS H 1 9 ALA H . . 2.860 2.212 1.987 2.589 . 0 0 "[ . 1 . 2]" 1
52 1 8 CYS HA 1 8 CYS HB2 . . 2.650 2.672 2.618 2.713 0.063 6 0 "[ . 1 . 2]" 1
53 1 8 CYS HA 1 9 ALA H . . 2.830 2.916 2.893 2.928 0.098 3 0 "[ . 1 . 2]" 1
54 1 8 CYS HA 1 10 TRP HD1 . . 5.000 3.060 2.107 4.806 . 0 0 "[ . 1 . 2]" 1
55 1 9 ALA H 1 10 TRP H . . 3.390 2.680 2.306 3.455 0.065 9 0 "[ . 1 . 2]" 1
56 1 9 ALA H 1 10 TRP HD1 . . 5.500 4.004 3.330 5.097 . 0 0 "[ . 1 . 2]" 1
57 1 9 ALA HA 1 10 TRP H . . 3.640 3.465 2.466 3.698 0.058 20 0 "[ . 1 . 2]" 1
58 1 9 ALA HA 1 12 CYS H . . 4.230 4.225 3.787 4.306 0.076 13 0 "[ . 1 . 2]" 1
59 1 9 ALA MB 1 12 CYS H . . 5.810 4.768 4.143 4.946 . 0 0 "[ . 1 . 2]" 1
60 1 10 TRP H 1 10 TRP HB2 . . 3.300 3.388 3.379 3.396 0.096 20 0 "[ . 1 . 2]" 1
61 1 10 TRP H 1 10 TRP HB3 . . 2.860 2.194 2.098 2.315 . 0 0 "[ . 1 . 2]" 1
62 1 10 TRP H 1 10 TRP HD1 . . 2.990 2.497 1.944 3.038 0.048 14 0 "[ . 1 . 2]" 1
63 1 10 TRP HA 1 10 TRP HB2 . . 2.550 2.274 2.152 2.363 . 0 0 "[ . 1 . 2]" 1
64 1 10 TRP HA 1 10 TRP HB3 . . 2.590 2.576 2.488 2.667 0.077 14 0 "[ . 1 . 2]" 1
65 1 10 TRP HA 1 11 ARG H . . 2.860 2.298 2.053 2.936 0.076 18 0 "[ . 1 . 2]" 1
66 1 10 TRP HB2 1 10 TRP HE3 . . 3.110 2.521 2.438 2.662 . 0 0 "[ . 1 . 2]" 1
67 1 10 TRP HB2 1 11 ARG H . . 4.290 2.830 2.054 3.034 . 0 0 "[ . 1 . 2]" 1
68 1 10 TRP HB3 1 10 TRP HD1 . . 3.420 2.956 2.619 3.346 . 0 0 "[ . 1 . 2]" 1
69 1 10 TRP HB3 1 10 TRP HE3 . . 4.070 3.895 3.493 4.142 0.072 4 0 "[ . 1 . 2]" 1
70 1 10 TRP HB3 1 11 ARG H . . 4.040 4.038 3.414 4.125 0.085 11 0 "[ . 1 . 2]" 1
71 1 11 ARG H 1 12 CYS H . . 3.450 3.087 2.825 3.519 0.069 9 0 "[ . 1 . 2]" 1
72 1 11 ARG HA 1 12 CYS H . . 3.360 3.241 2.651 3.446 0.086 15 0 "[ . 1 . 2]" 1
73 1 12 CYS H 1 12 CYS HB2 . . 3.980 2.819 1.945 3.658 . 0 0 "[ . 1 . 2]" 1
74 1 12 CYS H 1 12 CYS QB . . 3.700 2.485 1.920 3.149 . 0 0 "[ . 1 . 2]" 1
75 1 12 CYS H 1 12 CYS HB3 . . 3.980 2.885 2.163 3.882 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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