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 |
|
|
595770 |
2n0d   |
25521 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0d
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 116
_Distance_constraint_stats_list.Viol_count 171
_Distance_constraint_stats_list.Viol_total 124.004
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0134
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0363
_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 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 HIS 0.045 0.013 14 0 "[ . 1 . 2]"
1 4 TRP 1.955 0.072 11 0 "[ . 1 . 2]"
1 5 ALA 3.181 0.072 16 0 "[ . 1 . 2]"
1 6 VAL 0.506 0.042 5 0 "[ . 1 . 2]"
1 7 GLY 1.015 0.180 9 0 "[ . 1 . 2]"
1 8 HIS 3.342 0.097 12 0 "[ . 1 . 2]"
1 9 LEU 1.900 0.097 12 0 "[ . 1 . 2]"
1 10 MET 0.354 0.180 9 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 ASN HA 1 3 HIS H . . 3.240 2.308 2.133 2.595 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASN QB 1 3 HIS H . . 4.850 2.867 2.040 3.823 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN QB 1 4 TRP H . . 4.360 3.684 2.867 4.329 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN QB 1 4 TRP HD1 . . 4.950 2.915 1.961 3.668 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN QB 1 5 ALA MB . . 4.640 3.554 3.114 4.044 . 0 0 "[ . 1 . 2]" 1
6 1 2 ASN QD 1 5 ALA MB . . 5.010 3.982 2.948 4.765 . 0 0 "[ . 1 . 2]" 1
7 1 3 HIS H 1 3 HIS HB2 . . 4.150 2.447 2.161 3.039 . 0 0 "[ . 1 . 2]" 1
8 1 3 HIS H 1 3 HIS QB . . 3.540 2.271 2.128 2.545 . 0 0 "[ . 1 . 2]" 1
9 1 3 HIS H 1 3 HIS HB3 . . 4.150 2.842 2.509 3.559 . 0 0 "[ . 1 . 2]" 1
10 1 3 HIS H 1 3 HIS HD2 . . 4.930 4.818 4.410 4.943 0.013 14 0 "[ . 1 . 2]" 1
11 1 3 HIS H 1 4 TRP H . . 3.880 2.684 2.018 3.061 . 0 0 "[ . 1 . 2]" 1
12 1 3 HIS HA 1 3 HIS HD2 . . 4.060 2.355 2.104 3.494 . 0 0 "[ . 1 . 2]" 1
13 1 3 HIS QB 1 3 HIS HD2 . . 3.430 3.255 3.020 3.307 . 0 0 "[ . 1 . 2]" 1
14 1 3 HIS HB2 1 4 TRP H . . 3.850 3.401 2.613 3.658 . 0 0 "[ . 1 . 2]" 1
15 1 3 HIS HB3 1 4 TRP H . . 3.850 2.298 1.931 3.651 . 0 0 "[ . 1 . 2]" 1
16 1 3 HIS HD2 1 4 TRP H . . 5.450 4.715 3.596 5.451 0.001 15 0 "[ . 1 . 2]" 1
17 1 3 HIS HD2 1 6 VAL MG1 . . 5.010 4.324 3.886 5.000 . 0 0 "[ . 1 . 2]" 1
18 1 4 TRP H 1 4 TRP HB3 . . 3.060 2.461 2.392 2.493 . 0 0 "[ . 1 . 2]" 1
19 1 4 TRP H 1 4 TRP HD1 . . 3.430 1.982 1.948 2.070 . 0 0 "[ . 1 . 2]" 1
20 1 4 TRP H 1 4 TRP HE1 . . 4.610 4.538 4.508 4.616 0.006 16 0 "[ . 1 . 2]" 1
21 1 4 TRP H 1 6 VAL MG1 . . 5.500 4.455 4.416 4.508 . 0 0 "[ . 1 . 2]" 1
22 1 4 TRP HA 1 4 TRP HD1 . . 4.090 4.043 4.041 4.045 . 0 0 "[ . 1 . 2]" 1
23 1 4 TRP HA 1 5 ALA H . . 2.770 2.730 2.728 2.732 . 0 0 "[ . 1 . 2]" 1
24 1 4 TRP HA 1 5 ALA HA . . 4.900 4.764 4.762 4.766 . 0 0 "[ . 1 . 2]" 1
25 1 4 TRP HA 1 5 ALA MB . . 4.440 4.315 4.314 4.316 . 0 0 "[ . 1 . 2]" 1
26 1 4 TRP HA 1 6 VAL H . . 4.280 3.317 3.301 3.363 . 0 0 "[ . 1 . 2]" 1
27 1 4 TRP HA 1 6 VAL MG1 . . 4.670 2.914 2.848 2.976 . 0 0 "[ . 1 . 2]" 1
28 1 4 TRP HB2 1 4 TRP HE3 . . 3.530 2.442 2.440 2.443 . 0 0 "[ . 1 . 2]" 1
29 1 4 TRP HB2 1 5 ALA H . . 3.040 2.070 2.062 2.079 . 0 0 "[ . 1 . 2]" 1
30 1 4 TRP HB2 1 6 VAL H . . 5.150 4.216 4.208 4.232 . 0 0 "[ . 1 . 2]" 1
31 1 4 TRP HB3 1 4 TRP HD1 . . 3.190 3.174 3.166 3.181 . 0 0 "[ . 1 . 2]" 1
32 1 4 TRP HB3 1 4 TRP HE3 . . 3.800 3.609 3.605 3.615 . 0 0 "[ . 1 . 2]" 1
33 1 4 TRP HB3 1 6 VAL H . . 5.500 5.436 5.426 5.470 . 0 0 "[ . 1 . 2]" 1
34 1 4 TRP HD1 1 5 ALA HA . . 5.500 5.570 5.569 5.572 0.072 11 0 "[ . 1 . 2]" 1
35 1 4 TRP HD1 1 5 ALA MB . . 4.940 3.307 3.306 3.309 . 0 0 "[ . 1 . 2]" 1
36 1 4 TRP HE3 1 5 ALA H . . 3.830 3.173 3.170 3.175 . 0 0 "[ . 1 . 2]" 1
37 1 4 TRP HE3 1 5 ALA HA . . 4.540 4.512 4.510 4.514 . 0 0 "[ . 1 . 2]" 1
38 1 4 TRP HE3 1 5 ALA MB . . 4.810 4.421 4.419 4.423 . 0 0 "[ . 1 . 2]" 1
39 1 4 TRP HZ3 1 5 ALA H . . 5.500 5.098 5.096 5.101 . 0 0 "[ . 1 . 2]" 1
40 1 4 TRP HZ3 1 5 ALA HA . . 5.500 5.527 5.524 5.528 0.028 17 0 "[ . 1 . 2]" 1
41 1 4 TRP HZ3 1 5 ALA MB . . 5.390 5.138 5.133 5.140 . 0 0 "[ . 1 . 2]" 1
42 1 5 ALA H 1 5 ALA MB . . 3.160 2.906 2.905 2.908 . 0 0 "[ . 1 . 2]" 1
43 1 5 ALA H 1 6 VAL H . . 3.440 2.600 2.596 2.604 . 0 0 "[ . 1 . 2]" 1
44 1 5 ALA H 1 6 VAL MG1 . . 5.500 3.938 3.875 3.997 . 0 0 "[ . 1 . 2]" 1
45 1 5 ALA H 1 6 VAL MG2 . . 4.870 3.830 3.781 3.887 . 0 0 "[ . 1 . 2]" 1
46 1 5 ALA HA 1 6 VAL H . . 3.070 2.911 2.888 2.919 . 0 0 "[ . 1 . 2]" 1
47 1 5 ALA HA 1 6 VAL HA . . 4.710 4.591 4.585 4.594 . 0 0 "[ . 1 . 2]" 1
48 1 5 ALA HA 1 6 VAL MG1 . . 4.700 4.585 4.549 4.620 . 0 0 "[ . 1 . 2]" 1
49 1 5 ALA HA 1 6 VAL MG2 . . 5.090 4.515 4.470 4.553 . 0 0 "[ . 1 . 2]" 1
50 1 5 ALA HA 1 7 GLY H . . 4.850 3.066 3.059 3.072 . 0 0 "[ . 1 . 2]" 1
51 1 5 ALA HA 1 8 HIS HB2 . . 5.100 5.094 5.089 5.101 0.001 4 0 "[ . 1 . 2]" 1
52 1 5 ALA HA 1 8 HIS HD2 . . 4.780 2.728 2.725 2.732 . 0 0 "[ . 1 . 2]" 1
53 1 5 ALA HA 1 10 MET ME . . 5.500 5.415 5.358 5.549 0.049 12 0 "[ . 1 . 2]" 1
54 1 5 ALA MB 1 6 VAL H . . 3.760 3.654 3.650 3.665 . 0 0 "[ . 1 . 2]" 1
55 1 5 ALA MB 1 6 VAL HA . . 4.800 4.111 4.107 4.117 . 0 0 "[ . 1 . 2]" 1
56 1 5 ALA MB 1 6 VAL MG1 . . 4.340 3.928 3.911 3.956 . 0 0 "[ . 1 . 2]" 1
57 1 5 ALA MB 1 7 GLY H . . 4.860 4.011 4.000 4.015 . 0 0 "[ . 1 . 2]" 1
58 1 5 ALA MB 1 8 HIS HB2 . . 4.880 4.315 4.282 4.330 . 0 0 "[ . 1 . 2]" 1
59 1 5 ALA MB 1 8 HIS HB3 . . 5.350 5.408 5.372 5.422 0.072 16 0 "[ . 1 . 2]" 1
60 1 5 ALA MB 1 9 LEU HB2 . . 5.450 5.285 5.267 5.302 . 0 0 "[ . 1 . 2]" 1
61 1 5 ALA MB 1 10 MET ME . . 4.690 4.504 4.412 4.644 . 0 0 "[ . 1 . 2]" 1
62 1 6 VAL H 1 6 VAL HB . . 3.750 3.705 3.699 3.710 . 0 0 "[ . 1 . 2]" 1
63 1 6 VAL H 1 6 VAL MG1 . . 3.250 2.444 2.391 2.503 . 0 0 "[ . 1 . 2]" 1
64 1 6 VAL H 1 6 VAL MG2 . . 3.490 1.992 1.960 2.037 . 0 0 "[ . 1 . 2]" 1
65 1 6 VAL H 1 7 GLY H . . 3.480 2.759 2.744 2.771 . 0 0 "[ . 1 . 2]" 1
66 1 6 VAL HA 1 6 VAL MG1 . . 3.410 2.368 2.347 2.388 . 0 0 "[ . 1 . 2]" 1
67 1 6 VAL HA 1 6 VAL MG2 . . 3.300 3.213 3.211 3.216 . 0 0 "[ . 1 . 2]" 1
68 1 6 VAL HA 1 7 GLY H . . 3.140 3.023 3.015 3.027 . 0 0 "[ . 1 . 2]" 1
69 1 6 VAL HA 1 8 HIS H . . 4.250 3.719 3.715 3.725 . 0 0 "[ . 1 . 2]" 1
70 1 6 VAL HA 1 9 LEU HB2 . . 4.990 4.901 4.881 4.955 . 0 0 "[ . 1 . 2]" 1
71 1 6 VAL HA 1 9 LEU HB3 . . 5.380 5.354 5.346 5.370 . 0 0 "[ . 1 . 2]" 1
72 1 6 VAL HA 1 10 MET ME . . 3.480 1.960 1.816 2.011 . 0 0 "[ . 1 . 2]" 1
73 1 6 VAL HB 1 7 GLY HA2 . . 4.880 4.816 4.786 4.844 . 0 0 "[ . 1 . 2]" 1
74 1 6 VAL MG1 1 7 GLY H . . 4.280 4.305 4.290 4.322 0.042 5 0 "[ . 1 . 2]" 1
75 1 6 VAL MG2 1 7 GLY H . . 3.850 3.483 3.477 3.493 . 0 0 "[ . 1 . 2]" 1
76 1 6 VAL MG2 1 7 GLY HA2 . . 4.630 3.863 3.819 3.903 . 0 0 "[ . 1 . 2]" 1
77 1 6 VAL MG2 1 7 GLY HA3 . . 5.180 3.867 3.845 3.883 . 0 0 "[ . 1 . 2]" 1
78 1 7 GLY H 1 8 HIS H . . 3.350 2.593 2.578 2.600 . 0 0 "[ . 1 . 2]" 1
79 1 7 GLY H 1 8 HIS HA . . 4.870 4.748 4.740 4.752 . 0 0 "[ . 1 . 2]" 1
80 1 7 GLY H 1 8 HIS HE1 . . 4.840 4.818 4.815 4.819 . 0 0 "[ . 1 . 2]" 1
81 1 7 GLY H 1 10 MET ME . . 3.780 3.683 3.596 3.960 0.180 9 0 "[ . 1 . 2]" 1
82 1 7 GLY HA2 1 8 HIS H . . 3.080 2.863 2.858 2.870 . 0 0 "[ . 1 . 2]" 1
83 1 7 GLY HA2 1 8 HIS HA . . 5.090 4.409 4.405 4.412 . 0 0 "[ . 1 . 2]" 1
84 1 7 GLY HA2 1 9 LEU H . . 4.930 4.881 4.703 4.931 0.001 20 0 "[ . 1 . 2]" 1
85 1 7 GLY HA3 1 8 HIS HA . . 5.500 4.602 4.598 4.605 . 0 0 "[ . 1 . 2]" 1
86 1 7 GLY HA3 1 8 HIS HD2 . . 5.500 5.511 5.506 5.519 0.019 10 0 "[ . 1 . 2]" 1
87 1 8 HIS H 1 8 HIS HB2 . . 3.450 2.911 2.905 2.920 . 0 0 "[ . 1 . 2]" 1
88 1 8 HIS H 1 8 HIS HB3 . . 3.920 3.922 3.921 3.924 0.004 10 0 "[ . 1 . 2]" 1
89 1 8 HIS H 1 8 HIS HD2 . . 4.040 4.040 4.038 4.043 0.003 10 0 "[ . 1 . 2]" 1
90 1 8 HIS H 1 9 LEU HB2 . . 4.560 4.007 4.000 4.012 . 0 0 "[ . 1 . 2]" 1
91 1 8 HIS HA 1 8 HIS HD2 . . 4.950 4.822 4.820 4.823 . 0 0 "[ . 1 . 2]" 1
92 1 8 HIS HB2 1 8 HIS HD2 . . 3.680 2.688 2.684 2.694 . 0 0 "[ . 1 . 2]" 1
93 1 8 HIS HB2 1 9 LEU H . . 4.040 2.260 2.218 2.422 . 0 0 "[ . 1 . 2]" 1
94 1 8 HIS HB2 1 9 LEU HA . . 4.840 4.078 4.061 4.156 . 0 0 "[ . 1 . 2]" 1
95 1 8 HIS HB3 1 8 HIS HD2 . . 3.720 3.664 3.661 3.667 . 0 0 "[ . 1 . 2]" 1
96 1 8 HIS HB3 1 9 LEU H . . 4.040 3.593 3.556 3.724 . 0 0 "[ . 1 . 2]" 1
97 1 8 HIS HB3 1 9 LEU HA . . 4.960 4.589 4.572 4.650 . 0 0 "[ . 1 . 2]" 1
98 1 8 HIS HD2 1 9 LEU HB2 . . 5.450 5.433 5.429 5.440 . 0 0 "[ . 1 . 2]" 1
99 1 8 HIS HD2 1 9 LEU MD1 . . 5.240 5.335 5.320 5.337 0.097 12 0 "[ . 1 . 2]" 1
100 1 9 LEU H 1 9 LEU HB2 . . 3.390 2.082 2.070 2.138 . 0 0 "[ . 1 . 2]" 1
101 1 9 LEU H 1 9 LEU HB3 . . 3.430 3.089 3.069 3.103 . 0 0 "[ . 1 . 2]" 1
102 1 9 LEU H 1 9 LEU MD1 . . 4.830 3.394 3.371 3.488 . 0 0 "[ . 1 . 2]" 1
103 1 9 LEU H 1 9 LEU MD2 . . 4.840 4.381 4.339 4.406 . 0 0 "[ . 1 . 2]" 1
104 1 9 LEU HA 1 9 LEU MD1 . . 3.650 2.615 2.440 2.672 . 0 0 "[ . 1 . 2]" 1
105 1 9 LEU HA 1 9 LEU MD2 . . 4.570 3.681 3.662 3.729 . 0 0 "[ . 1 . 2]" 1
106 1 9 LEU HA 1 9 LEU HG . . 4.250 2.277 2.253 2.349 . 0 0 "[ . 1 . 2]" 1
107 1 9 LEU HB2 1 9 LEU MD1 . . 3.460 2.186 2.172 2.218 . 0 0 "[ . 1 . 2]" 1
108 1 9 LEU HB2 1 9 LEU MD2 . . 3.420 2.692 2.612 2.720 . 0 0 "[ . 1 . 2]" 1
109 1 9 LEU HB2 1 10 MET H . . 4.700 3.335 3.184 3.549 . 0 0 "[ . 1 . 2]" 1
110 1 9 LEU HB2 1 10 MET ME . . 4.680 2.821 2.468 2.967 . 0 0 "[ . 1 . 2]" 1
111 1 9 LEU HB3 1 10 MET H . . 4.240 2.747 2.470 3.123 . 0 0 "[ . 1 . 2]" 1
112 1 10 MET H 1 10 MET QB . . 3.420 2.944 2.405 3.116 . 0 0 "[ . 1 . 2]" 1
113 1 10 MET H 1 10 MET ME . . 4.300 1.912 1.730 2.443 . 0 0 "[ . 1 . 2]" 1
114 1 10 MET H 1 10 MET HG2 . . 4.770 2.832 1.944 4.193 . 0 0 "[ . 1 . 2]" 1
115 1 10 MET H 1 10 MET QG . . 4.180 2.534 1.936 2.795 . 0 0 "[ . 1 . 2]" 1
116 1 10 MET H 1 10 MET HG3 . . 4.770 3.679 2.521 4.012 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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