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 |
|
|
596108 |
2n0f   |
25523 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0f
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 104
_Distance_constraint_stats_list.Viol_count 109
_Distance_constraint_stats_list.Viol_total 104.065
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0164
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0502
_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 3 HIS 0.222 0.112 8 0 "[ . 1 . ]"
1 4 TRP 4.722 0.192 10 0 "[ . 1 . ]"
1 5 ALA 0.960 0.053 2 0 "[ . 1 . ]"
1 6 VAL 1.199 0.070 14 0 "[ . 1 . ]"
1 7 GLY 0.082 0.006 17 0 "[ . 1 . ]"
1 8 HIS 1.751 0.192 10 0 "[ . 1 . ]"
1 9 LEU 0.919 0.099 17 0 "[ . 1 . ]"
1 10 MET 0.343 0.121 6 0 "[ . 1 . ]"
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 3 HIS HA 1 3 HIS QB . . 2.780 2.499 2.283 2.530 . 0 0 "[ . 1 . ]" 1
2 1 3 HIS HA 1 3 HIS HD2 . . 3.910 3.120 2.314 4.022 0.112 8 0 "[ . 1 . ]" 1
3 1 3 HIS QB 1 3 HIS HD2 . . 3.220 2.895 2.668 3.150 . 0 0 "[ . 1 . ]" 1
4 1 3 HIS QB 1 4 TRP H . . 3.720 2.100 2.002 2.404 . 0 0 "[ . 1 . ]" 1
5 1 3 HIS QB 1 4 TRP QB . . 4.500 4.290 4.164 4.519 0.019 17 0 "[ . 1 . ]" 1
6 1 3 HIS QB 1 5 ALA H . . 4.680 2.511 2.485 2.738 . 0 0 "[ . 1 . ]" 1
7 1 3 HIS QB 1 6 VAL HA . . 5.120 4.697 4.654 4.790 . 0 0 "[ . 1 . ]" 1
8 1 3 HIS QB 1 6 VAL HB . . 4.500 4.125 4.095 4.248 . 0 0 "[ . 1 . ]" 1
9 1 3 HIS QB 1 6 VAL MG2 . . 4.280 1.952 1.924 2.086 . 0 0 "[ . 1 . ]" 1
10 1 4 TRP H 1 4 TRP QB . . 2.940 2.560 2.541 2.595 . 0 0 "[ . 1 . ]" 1
11 1 4 TRP H 1 4 TRP HD1 . . 3.560 2.209 2.197 2.232 . 0 0 "[ . 1 . ]" 1
12 1 4 TRP H 1 5 ALA H . . 3.560 2.456 2.410 2.488 . 0 0 "[ . 1 . ]" 1
13 1 4 TRP H 1 5 ALA MB . . 4.560 4.082 4.038 4.121 . 0 0 "[ . 1 . ]" 1
14 1 4 TRP H 1 6 VAL H . . 4.770 3.791 3.749 3.813 . 0 0 "[ . 1 . ]" 1
15 1 4 TRP HA 1 4 TRP QB . . 2.680 2.180 2.178 2.181 . 0 0 "[ . 1 . ]" 1
16 1 4 TRP HA 1 4 TRP HE3 . . 4.340 4.275 4.256 4.285 . 0 0 "[ . 1 . ]" 1
17 1 4 TRP HA 1 5 ALA HA . . 4.800 4.780 4.767 4.788 . 0 0 "[ . 1 . ]" 1
18 1 4 TRP HA 1 5 ALA MB . . 5.040 5.016 5.009 5.023 . 0 0 "[ . 1 . ]" 1
19 1 4 TRP HA 1 6 VAL H . . 4.180 3.705 3.669 3.768 . 0 0 "[ . 1 . ]" 1
20 1 4 TRP HA 1 7 GLY H . . 4.240 3.701 3.676 3.717 . 0 0 "[ . 1 . ]" 1
21 1 4 TRP QB 1 4 TRP HD1 . . 2.690 2.668 2.666 2.671 . 0 0 "[ . 1 . ]" 1
22 1 4 TRP QB 1 4 TRP HE1 . . 4.730 4.497 4.495 4.498 . 0 0 "[ . 1 . ]" 1
23 1 4 TRP QB 1 4 TRP HE3 . . 3.050 2.500 2.497 2.505 . 0 0 "[ . 1 . ]" 1
24 1 4 TRP QB 1 4 TRP HZ3 . . 5.360 4.757 4.755 4.761 . 0 0 "[ . 1 . ]" 1
25 1 4 TRP QB 1 5 ALA H . . 3.640 3.426 3.419 3.432 . 0 0 "[ . 1 . ]" 1
26 1 4 TRP QB 1 5 ALA HA . . 4.650 4.374 4.364 4.386 . 0 0 "[ . 1 . ]" 1
27 1 4 TRP QB 1 5 ALA MB . . 4.630 4.514 4.504 4.549 . 0 0 "[ . 1 . ]" 1
28 1 4 TRP QB 1 6 VAL H . . 4.890 4.671 4.644 4.712 . 0 0 "[ . 1 . ]" 1
29 1 4 TRP QB 1 7 GLY QA . . 5.500 5.504 5.502 5.506 0.006 17 0 "[ . 1 . ]" 1
30 1 4 TRP QB 1 8 HIS HD2 . . 5.500 5.397 4.523 5.692 0.192 10 0 "[ . 1 . ]" 1
31 1 4 TRP HD1 1 5 ALA H . . 4.160 3.439 3.427 3.451 . 0 0 "[ . 1 . ]" 1
32 1 4 TRP HD1 1 5 ALA MB . . 4.690 4.436 4.395 4.519 . 0 0 "[ . 1 . ]" 1
33 1 4 TRP HD1 1 6 VAL MG2 . . 5.500 5.558 5.554 5.570 0.070 14 0 "[ . 1 . ]" 1
34 1 4 TRP HE3 1 5 ALA H . . 4.240 3.967 3.938 3.988 . 0 0 "[ . 1 . ]" 1
35 1 4 TRP HE3 1 5 ALA HA . . 3.640 3.186 3.165 3.205 . 0 0 "[ . 1 . ]" 1
36 1 4 TRP HE3 1 5 ALA MB . . 4.310 4.058 4.014 4.083 . 0 0 "[ . 1 . ]" 1
37 1 4 TRP HE3 1 8 HIS H . . 4.550 4.485 4.450 4.516 . 0 0 "[ . 1 . ]" 1
38 1 4 TRP HH2 1 5 ALA HA . . 4.850 4.901 4.899 4.903 0.053 2 0 "[ . 1 . ]" 1
39 1 4 TRP HH2 1 5 ALA MB . . 4.900 3.977 3.818 4.022 . 0 0 "[ . 1 . ]" 1
40 1 4 TRP HH2 1 9 LEU MD1 . . 5.210 4.794 4.063 5.094 . 0 0 "[ . 1 . ]" 1
41 1 4 TRP HZ2 1 5 ALA MB . . 5.040 3.757 3.716 3.820 . 0 0 "[ . 1 . ]" 1
42 1 4 TRP HZ3 1 5 ALA HA . . 4.130 3.784 3.767 3.801 . 0 0 "[ . 1 . ]" 1
43 1 4 TRP HZ3 1 5 ALA MB . . 4.250 4.087 3.972 4.127 . 0 0 "[ . 1 . ]" 1
44 1 4 TRP HZ3 1 8 HIS HB2 . . 4.530 3.881 3.819 3.925 . 0 0 "[ . 1 . ]" 1
45 1 4 TRP HZ3 1 8 HIS HB3 . . 4.630 4.612 4.606 4.630 . 0 0 "[ . 1 . ]" 1
46 1 4 TRP HZ3 1 9 LEU MD2 . . 4.360 4.402 4.258 4.459 0.099 17 0 "[ . 1 . ]" 1
47 1 4 TRP HZ3 1 9 LEU HG . . 5.040 4.934 4.440 5.041 0.001 19 0 "[ . 1 . ]" 1
48 1 5 ALA H 1 5 ALA MB . . 3.110 2.071 2.011 2.112 . 0 0 "[ . 1 . ]" 1
49 1 5 ALA H 1 6 VAL H . . 3.390 2.601 2.576 2.617 . 0 0 "[ . 1 . ]" 1
50 1 5 ALA H 1 6 VAL MG2 . . 4.040 3.483 3.446 3.571 . 0 0 "[ . 1 . ]" 1
51 1 5 ALA HA 1 6 VAL HA . . 4.810 4.786 4.767 4.798 . 0 0 "[ . 1 . ]" 1
52 1 5 ALA HA 1 8 HIS HB2 . . 4.220 3.025 2.874 3.121 . 0 0 "[ . 1 . ]" 1
53 1 5 ALA HA 1 8 HIS HB3 . . 4.600 4.433 4.332 4.577 . 0 0 "[ . 1 . ]" 1
54 1 5 ALA MB 1 6 VAL H . . 3.400 3.096 3.078 3.128 . 0 0 "[ . 1 . ]" 1
55 1 5 ALA MB 1 6 VAL HA . . 4.190 3.868 3.842 3.931 . 0 0 "[ . 1 . ]" 1
56 1 5 ALA MB 1 6 VAL HB . . 5.290 5.233 5.218 5.249 . 0 0 "[ . 1 . ]" 1
57 1 5 ALA MB 1 6 VAL MG2 . . 4.110 3.478 3.448 3.535 . 0 0 "[ . 1 . ]" 1
58 1 5 ALA MB 1 9 LEU MD1 . . 4.330 1.916 1.833 1.997 . 0 0 "[ . 1 . ]" 1
59 1 6 VAL H 1 6 VAL HB . . 3.060 2.709 2.695 2.716 . 0 0 "[ . 1 . ]" 1
60 1 6 VAL H 1 6 VAL MG1 . . 3.900 3.780 3.777 3.792 . 0 0 "[ . 1 . ]" 1
61 1 6 VAL H 1 6 VAL MG2 . . 3.080 1.828 1.764 1.962 . 0 0 "[ . 1 . ]" 1
62 1 6 VAL H 1 7 GLY H . . 3.600 2.544 2.533 2.550 . 0 0 "[ . 1 . ]" 1
63 1 6 VAL H 1 8 HIS H . . 5.410 4.524 4.330 4.721 . 0 0 "[ . 1 . ]" 1
64 1 6 VAL HA 1 6 VAL HB . . 3.020 3.025 3.011 3.031 0.011 6 0 "[ . 1 . ]" 1
65 1 6 VAL HA 1 6 VAL MG1 . . 3.090 2.280 2.213 2.354 . 0 0 "[ . 1 . ]" 1
66 1 6 VAL HA 1 6 VAL MG2 . . 3.010 2.488 2.423 2.532 . 0 0 "[ . 1 . ]" 1
67 1 6 VAL HA 1 9 LEU H . . 5.190 4.707 4.476 4.885 . 0 0 "[ . 1 . ]" 1
68 1 6 VAL HA 1 10 MET H . . 4.470 2.993 2.773 3.350 . 0 0 "[ . 1 . ]" 1
69 1 6 VAL HB 1 7 GLY H . . 3.500 3.015 3.003 3.030 . 0 0 "[ . 1 . ]" 1
70 1 6 VAL MG1 1 7 GLY H . . 4.080 3.972 3.963 3.997 . 0 0 "[ . 1 . ]" 1
71 1 6 VAL MG2 1 7 GLY H . . 4.490 3.721 3.712 3.752 . 0 0 "[ . 1 . ]" 1
72 1 7 GLY H 1 7 GLY QA . . 2.510 2.261 2.257 2.265 . 0 0 "[ . 1 . ]" 1
73 1 7 GLY H 1 8 HIS H . . 3.810 2.542 2.416 2.662 . 0 0 "[ . 1 . ]" 1
74 1 7 GLY H 1 9 LEU H . . 4.420 4.244 4.011 4.397 . 0 0 "[ . 1 . ]" 1
75 1 7 GLY H 1 10 MET H . . 4.760 4.493 4.333 4.683 . 0 0 "[ . 1 . ]" 1
76 1 7 GLY QA 1 8 HIS H . . 3.260 2.572 2.482 2.662 . 0 0 "[ . 1 . ]" 1
77 1 7 GLY QA 1 8 HIS HA . . 4.220 4.010 4.005 4.016 . 0 0 "[ . 1 . ]" 1
78 1 7 GLY QA 1 8 HIS HD2 . . 4.300 3.817 3.168 4.144 . 0 0 "[ . 1 . ]" 1
79 1 7 GLY QA 1 9 LEU H . . 5.490 4.642 4.373 4.866 . 0 0 "[ . 1 . ]" 1
80 1 7 GLY QA 1 10 MET H . . 5.040 4.481 4.139 4.906 . 0 0 "[ . 1 . ]" 1
81 1 8 HIS H 1 8 HIS HB2 . . 3.610 2.174 2.103 2.340 . 0 0 "[ . 1 . ]" 1
82 1 8 HIS H 1 8 HIS HB3 . . 3.700 3.514 3.455 3.600 . 0 0 "[ . 1 . ]" 1
83 1 8 HIS H 1 8 HIS HD2 . . 4.040 2.882 2.386 3.139 . 0 0 "[ . 1 . ]" 1
84 1 8 HIS H 1 9 LEU H . . 3.640 2.887 2.765 3.074 . 0 0 "[ . 1 . ]" 1
85 1 8 HIS HA 1 8 HIS HD2 . . 3.470 3.064 2.709 3.580 0.110 17 0 "[ . 1 . ]" 1
86 1 8 HIS HB2 1 8 HIS HD2 . . 3.520 3.161 2.927 3.406 . 0 0 "[ . 1 . ]" 1
87 1 8 HIS HB2 1 9 LEU H . . 3.820 2.434 2.160 2.585 . 0 0 "[ . 1 . ]" 1
88 1 8 HIS HB3 1 9 LEU H . . 3.820 2.755 2.568 2.989 . 0 0 "[ . 1 . ]" 1
89 1 9 LEU H 1 9 LEU QB . . 3.150 2.679 2.651 2.690 . 0 0 "[ . 1 . ]" 1
90 1 9 LEU H 1 9 LEU MD1 . . 4.200 3.607 3.521 3.628 . 0 0 "[ . 1 . ]" 1
91 1 9 LEU H 1 9 LEU MD2 . . 4.260 2.637 2.567 2.950 . 0 0 "[ . 1 . ]" 1
92 1 9 LEU H 1 9 LEU HG . . 3.310 1.934 1.913 1.959 . 0 0 "[ . 1 . ]" 1
93 1 9 LEU HA 1 9 LEU MD1 . . 4.140 3.864 3.840 3.935 . 0 0 "[ . 1 . ]" 1
94 1 9 LEU HA 1 9 LEU MD2 . . 3.330 2.235 2.207 2.293 . 0 0 "[ . 1 . ]" 1
95 1 9 LEU HB2 1 9 LEU MD1 . . 3.510 2.391 2.317 2.430 . 0 0 "[ . 1 . ]" 1
96 1 9 LEU HB3 1 9 LEU MD1 . . 3.510 2.296 2.261 2.375 . 0 0 "[ . 1 . ]" 1
97 1 9 LEU MD1 1 10 MET H . . 5.430 3.991 3.850 4.162 . 0 0 "[ . 1 . ]" 1
98 1 10 MET H 1 10 MET HB2 . . 3.910 2.581 2.135 3.843 . 0 0 "[ . 1 . ]" 1
99 1 10 MET H 1 10 MET QB . . 3.210 2.386 2.096 3.026 . 0 0 "[ . 1 . ]" 1
100 1 10 MET H 1 10 MET HB3 . . 3.910 3.384 2.938 3.708 . 0 0 "[ . 1 . ]" 1
101 1 10 MET H 1 10 MET ME . . 3.760 3.524 3.017 3.881 0.121 6 0 "[ . 1 . ]" 1
102 1 10 MET H 1 10 MET HG2 . . 4.520 3.617 1.913 4.533 0.013 18 0 "[ . 1 . ]" 1
103 1 10 MET H 1 10 MET QG . . 3.830 3.074 1.899 3.832 0.002 11 0 "[ . 1 . ]" 1
104 1 10 MET H 1 10 MET HG3 . . 4.520 3.624 2.846 4.148 . 0 0 "[ . 1 . ]" 1
stop_
save_
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