NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649413 |
6wqr   |
30750 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6wqr
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 111
_Distance_constraint_stats_list.Viol_count 400
_Distance_constraint_stats_list.Viol_total 552.987
_Distance_constraint_stats_list.Viol_max 0.195
_Distance_constraint_stats_list.Viol_rms 0.0304
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.0658
_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 CYS 0.445 0.072 16 0 "[ . 1 . 2 ]"
1 3 LYS 0.445 0.072 16 0 "[ . 1 . 2 ]"
1 4 GLU 3.245 0.157 20 0 "[ . 1 . 2 ]"
1 5 TYR 3.907 0.157 20 0 "[ . 1 . 2 ]"
1 6 TRP 2.439 0.098 8 0 "[ . 1 . 2 ]"
1 7 GLU 2.490 0.153 18 0 "[ . 1 . 2 ]"
1 8 CYS 4.407 0.167 18 0 "[ . 1 . 2 ]"
1 9 GLY 0.862 0.073 20 0 "[ . 1 . 2 ]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 LEU 1.131 0.128 17 0 "[ . 1 . 2 ]"
1 13 PHE 0.239 0.128 17 0 "[ . 1 . 2 ]"
1 14 CYS 1.190 0.112 1 0 "[ . 1 . 2 ]"
1 15 ILE 3.634 0.128 19 0 "[ . 1 . 2 ]"
1 16 GLU 7.029 0.162 17 0 "[ . 1 . 2 ]"
1 17 GLY 0.749 0.063 1 0 "[ . 1 . 2 ]"
1 18 ILE 0.370 0.068 18 0 "[ . 1 . 2 ]"
1 19 CYS 1.134 0.108 3 0 "[ . 1 . 2 ]"
1 20 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 PRO 0.006 0.006 10 0 "[ . 1 . 2 ]"
1 22 MET 5.582 0.195 8 0 "[ . 1 . 2 ]"
1 23 ILE 3.373 0.195 8 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 17 GLY HA2 1 18 ILE H 3.550 . 3.550 3.316 3.192 3.428 . 0 0 "[ . 1 . 2 ]" 1
2 1 17 GLY HA3 1 18 ILE H 3.550 . 3.550 3.162 3.034 3.330 . 0 0 "[ . 1 . 2 ]" 1
3 1 17 GLY H 1 18 ILE H 3.170 . 3.170 2.451 2.327 2.598 . 0 0 "[ . 1 . 2 ]" 1
4 1 18 ILE HA 1 19 CYS H 2.460 . 2.460 2.199 2.093 2.292 . 0 0 "[ . 1 . 2 ]" 1
5 1 19 CYS H 1 19 CYS HB3 3.580 . 3.580 3.589 3.559 3.621 0.041 6 0 "[ . 1 . 2 ]" 1
6 1 19 CYS H 1 19 CYS HB2 3.580 . 3.580 2.606 2.457 2.918 . 0 0 "[ . 1 . 2 ]" 1
7 1 19 CYS HA 1 20 VAL H 2.710 . 2.710 2.148 2.099 2.233 . 0 0 "[ . 1 . 2 ]" 1
8 1 16 GLU HA 1 17 GLY H 3.170 . 3.170 2.935 2.807 3.125 . 0 0 "[ . 1 . 2 ]" 1
9 1 16 GLU H 1 16 GLU HA 2.590 . 2.590 2.226 2.188 2.256 . 0 0 "[ . 1 . 2 ]" 1
10 1 15 ILE HA 1 16 GLU H 2.430 . 2.430 2.031 1.935 2.128 . 0 0 "[ . 1 . 2 ]" 1
11 1 14 CYS HA 1 15 ILE H 2.400 . 2.400 2.088 1.956 2.225 . 0 0 "[ . 1 . 2 ]" 1
12 1 8 CYS HA 1 9 GLY H 3.450 . 3.450 3.462 3.209 3.523 0.073 20 0 "[ . 1 . 2 ]" 1
13 1 8 CYS H 1 8 CYS HB3 3.480 . 3.480 3.564 3.533 3.647 0.167 18 0 "[ . 1 . 2 ]" 1
14 1 8 CYS H 1 8 CYS HB2 3.480 . 3.480 2.425 2.345 2.526 . 0 0 "[ . 1 . 2 ]" 1
15 1 10 ALA HA 1 11 PHE H 3.300 . 3.300 2.162 2.058 2.602 . 0 0 "[ . 1 . 2 ]" 1
16 1 5 TYR HA 1 6 TRP H 3.390 . 3.390 3.427 3.372 3.467 0.077 12 0 "[ . 1 . 2 ]" 1
17 1 5 TYR H 1 5 TYR HB2 3.020 . 3.020 2.477 2.308 2.700 . 0 0 "[ . 1 . 2 ]" 1
18 1 5 TYR H 1 5 TYR HB3 3.020 . 3.020 2.567 2.449 2.683 . 0 0 "[ . 1 . 2 ]" 1
19 1 12 LEU HA 1 13 PHE H 3.170 . 3.170 2.261 2.059 2.434 . 0 0 "[ . 1 . 2 ]" 1
20 1 13 PHE HA 1 14 CYS H 3.330 . 3.330 2.273 2.067 2.560 . 0 0 "[ . 1 . 2 ]" 1
21 1 7 GLU HA 1 8 CYS H 3.330 . 3.330 3.415 3.373 3.483 0.153 18 0 "[ . 1 . 2 ]" 1
22 1 4 GLU HA 1 5 TYR H 2.620 . 2.620 2.092 1.986 2.393 . 0 0 "[ . 1 . 2 ]" 1
23 1 4 GLU H 1 4 GLU HB3 3.610 . 3.610 3.576 3.044 3.729 0.119 12 0 "[ . 1 . 2 ]" 1
24 1 4 GLU H 1 4 GLU HB2 3.610 . 3.610 2.703 2.436 3.640 0.030 15 0 "[ . 1 . 2 ]" 1
25 1 2 CYS HB3 1 3 LYS H 3.980 . 3.980 2.949 2.435 3.437 . 0 0 "[ . 1 . 2 ]" 1
26 1 2 CYS HB2 1 3 LYS H 3.980 . 3.980 3.904 3.363 4.052 0.072 16 0 "[ . 1 . 2 ]" 1
27 1 21 PRO HA 1 22 MET H 2.430 . 2.430 2.226 2.108 2.436 0.006 10 0 "[ . 1 . 2 ]" 1
28 1 22 MET H 1 22 MET HA 2.680 . 2.680 2.795 2.716 2.844 0.164 4 0 "[ . 1 . 2 ]" 1
29 1 22 MET H 1 22 MET HB3 3.210 . 3.210 2.524 2.227 2.810 . 0 0 "[ . 1 . 2 ]" 1
30 1 22 MET HA 1 23 ILE H 2.770 . 2.770 2.230 1.999 2.411 . 0 0 "[ . 1 . 2 ]" 1
31 1 23 ILE H 1 23 ILE HB 3.080 . 3.080 2.814 2.573 3.193 0.113 15 0 "[ . 1 . 2 ]" 1
32 1 22 MET H 1 22 MET HB2 3.210 . 3.210 2.610 2.224 3.403 0.193 17 0 "[ . 1 . 2 ]" 1
33 1 20 VAL H 1 20 VAL HB 4.110 . 4.110 3.113 2.513 3.885 . 0 0 "[ . 1 . 2 ]" 1
34 1 16 GLU H 1 16 GLU HB2 3.950 . 3.950 3.324 2.992 3.442 . 0 0 "[ . 1 . 2 ]" 1
35 1 16 GLU H 1 16 GLU HB3 3.950 . 3.950 3.938 3.658 4.052 0.102 7 0 "[ . 1 . 2 ]" 1
36 1 8 CYS H 1 9 GLY H 3.110 . 3.110 2.283 1.963 2.587 . 0 0 "[ . 1 . 2 ]" 1
37 1 18 ILE H 1 18 ILE HB 2.960 . 2.960 2.515 2.408 2.614 . 0 0 "[ . 1 . 2 ]" 1
38 1 14 CYS HB3 1 15 ILE H 3.920 . 3.920 3.036 2.661 3.308 . 0 0 "[ . 1 . 2 ]" 1
39 1 14 CYS HB2 1 15 ILE H 3.920 . 3.920 3.957 3.802 4.032 0.112 1 0 "[ . 1 . 2 ]" 1
40 1 15 ILE H 1 15 ILE HB 3.390 . 3.390 3.018 2.663 3.441 0.051 14 0 "[ . 1 . 2 ]" 1
41 1 15 ILE HB 1 16 GLU H 4.170 . 4.170 4.205 4.161 4.256 0.086 20 0 "[ . 1 . 2 ]" 1
42 1 7 GLU H 1 7 GLU HB3 3.390 . 3.390 2.523 2.298 3.437 0.047 8 0 "[ . 1 . 2 ]" 1
43 1 7 GLU H 1 7 GLU HB2 3.390 . 3.390 2.621 2.130 3.533 0.143 19 0 "[ . 1 . 2 ]" 1
44 1 5 TYR HB3 1 6 TRP H 3.550 . 3.550 2.326 2.133 2.670 . 0 0 "[ . 1 . 2 ]" 1
45 1 5 TYR HB2 1 6 TRP H 3.550 . 3.550 3.593 3.492 3.648 0.098 8 0 "[ . 1 . 2 ]" 1
46 1 6 TRP HB3 1 7 GLU H 4.200 . 4.200 4.164 3.898 4.284 0.084 18 0 "[ . 1 . 2 ]" 1
47 1 6 TRP HB2 1 7 GLU H 4.200 . 4.200 3.943 3.634 4.173 . 0 0 "[ . 1 . 2 ]" 1
48 1 2 CYS HA 1 3 LYS H 2.740 . 2.740 2.270 2.074 2.596 . 0 0 "[ . 1 . 2 ]" 1
49 1 3 LYS QB 1 4 GLU H 4.640 . 4.640 2.379 2.067 3.356 . 0 0 "[ . 1 . 2 ]" 1
50 1 4 GLU HB3 1 5 TYR H 4.140 . 4.140 3.484 2.551 4.212 0.072 7 0 "[ . 1 . 2 ]" 1
51 1 4 GLU HB2 1 5 TYR H 4.140 . 4.140 4.078 3.678 4.236 0.096 8 0 "[ . 1 . 2 ]" 1
52 1 16 GLU H 1 17 GLY H 3.240 . 3.240 2.560 2.413 2.672 . 0 0 "[ . 1 . 2 ]" 1
53 1 15 ILE H 1 16 GLU H 3.790 . 3.790 3.872 3.793 3.918 0.128 19 0 "[ . 1 . 2 ]" 1
54 1 15 ILE H 1 18 ILE H 3.210 . 3.210 3.013 2.786 3.249 0.039 16 0 "[ . 1 . 2 ]" 1
55 1 3 LYS H 1 4 GLU H 2.960 . 2.960 2.482 2.035 2.936 . 0 0 "[ . 1 . 2 ]" 1
56 1 7 GLU H 1 8 CYS H 2.870 . 2.870 2.447 2.183 2.767 . 0 0 "[ . 1 . 2 ]" 1
57 1 23 ILE H 1 23 ILE HG13 5.500 . 5.500 3.615 2.277 4.727 . 0 0 "[ . 1 . 2 ]" 1
58 1 23 ILE H 1 23 ILE HG12 5.500 . 5.500 3.953 2.519 5.030 . 0 0 "[ . 1 . 2 ]" 1
59 1 22 MET QG 1 23 ILE H 6.380 . 6.380 2.433 2.052 4.057 . 0 0 "[ . 1 . 2 ]" 1
60 1 20 VAL HA 1 21 PRO QD 3.750 . 3.750 2.004 1.883 2.190 . 0 0 "[ . 1 . 2 ]" 1
61 1 16 GLU H 1 16 GLU HG3 4.600 . 4.600 3.696 2.731 4.457 . 0 0 "[ . 1 . 2 ]" 1
62 1 16 GLU H 1 16 GLU HG2 4.600 . 4.600 3.623 2.861 4.675 0.075 20 0 "[ . 1 . 2 ]" 1
63 1 18 ILE H 1 18 ILE HG13 4.010 . 4.010 2.878 2.259 4.035 0.025 14 0 "[ . 1 . 2 ]" 1
64 1 18 ILE H 1 18 ILE HG12 4.010 . 4.010 3.222 2.211 3.808 . 0 0 "[ . 1 . 2 ]" 1
65 1 15 ILE QG 1 16 GLU H 6.380 . 6.380 3.736 2.882 4.677 . 0 0 "[ . 1 . 2 ]" 1
66 1 20 VAL HB 1 21 PRO QD 4.470 . 4.470 3.470 2.105 4.313 . 0 0 "[ . 1 . 2 ]" 1
67 1 12 LEU HG 1 19 CYS HB3 3.450 . 3.450 2.518 2.081 2.988 . 0 0 "[ . 1 . 2 ]" 1
68 1 12 LEU HG 1 19 CYS HB2 3.450 . 3.450 3.419 3.099 3.536 0.086 11 0 "[ . 1 . 2 ]" 1
69 1 13 PHE QD 1 22 MET QG 8.510 . 8.510 4.828 3.263 7.212 . 0 0 "[ . 1 . 2 ]" 1
70 1 4 GLU HB3 1 6 TRP HE1 5.500 . 5.500 3.140 2.399 5.124 . 0 0 "[ . 1 . 2 ]" 1
71 1 4 GLU HB2 1 6 TRP HE1 5.500 . 5.500 4.266 3.634 5.516 0.016 19 0 "[ . 1 . 2 ]" 1
72 1 4 GLU QG 1 6 TRP HE1 6.380 . 6.380 3.393 2.071 5.492 . 0 0 "[ . 1 . 2 ]" 1
73 1 22 MET ME 1 23 ILE H 4.690 . 4.690 4.029 3.092 4.763 0.073 17 0 "[ . 1 . 2 ]" 1
74 1 18 ILE H 1 18 ILE MD 5.770 . 5.770 3.630 3.218 3.925 . 0 0 "[ . 1 . 2 ]" 1
75 1 18 ILE HB 1 18 ILE MD 3.420 . 3.420 2.711 2.414 3.261 . 0 0 "[ . 1 . 2 ]" 1
76 1 18 ILE HA 1 18 ILE MD 4.040 . 4.040 3.297 2.049 3.916 . 0 0 "[ . 1 . 2 ]" 1
77 1 15 ILE MG 1 16 GLU H 6.520 . 6.520 3.570 2.857 4.298 . 0 0 "[ . 1 . 2 ]" 1
78 1 2 CYS QB 1 3 LYS H 3.470 . 3.470 2.862 2.381 3.259 . 0 0 "[ . 1 . 2 ]" 1
79 1 4 GLU H 1 4 GLU QB 3.060 . 3.060 2.567 2.400 2.946 . 0 0 "[ . 1 . 2 ]" 1
80 1 4 GLU QB 1 5 TYR H 3.350 . 3.350 3.265 2.506 3.507 0.157 20 0 "[ . 1 . 2 ]" 1
81 1 4 GLU QB 1 6 TRP H 3.940 . 3.940 3.596 2.828 4.033 0.093 19 0 "[ . 1 . 2 ]" 1
82 1 4 GLU QB 1 6 TRP HE1 4.830 . 4.830 3.010 2.383 4.717 . 0 0 "[ . 1 . 2 ]" 1
83 1 5 TYR QB 1 6 TRP H 2.960 . 2.960 2.298 2.115 2.607 . 0 0 "[ . 1 . 2 ]" 1
84 1 6 TRP H 1 6 TRP QB 2.960 . 2.960 2.582 2.397 2.759 . 0 0 "[ . 1 . 2 ]" 1
85 1 6 TRP QB 1 6 TRP HE3 3.390 . 3.390 2.496 2.379 2.644 . 0 0 "[ . 1 . 2 ]" 1
86 1 7 GLU H 1 7 GLU QB 2.840 . 2.840 2.255 2.109 2.493 . 0 0 "[ . 1 . 2 ]" 1
87 1 7 GLU H 1 7 GLU QG 4.730 . 4.730 3.846 2.063 4.072 . 0 0 "[ . 1 . 2 ]" 1
88 1 7 GLU HA 1 7 GLU QG 3.360 . 3.360 2.751 2.401 3.305 . 0 0 "[ . 1 . 2 ]" 1
89 1 7 GLU QB 1 7 GLU QG 2.180 . 2.180 2.040 1.985 2.090 . 0 0 "[ . 1 . 2 ]" 1
90 1 8 CYS H 1 8 CYS QB 2.870 . 2.870 2.387 2.315 2.475 . 0 0 "[ . 1 . 2 ]" 1
91 1 12 LEU HB3 1 12 LEU HG 2.600 . 2.600 2.399 2.312 2.504 . 0 0 "[ . 1 . 2 ]" 1
92 1 12 LEU HB3 1 13 PHE H 4.120 . 4.120 3.078 2.339 4.248 0.128 17 0 "[ . 1 . 2 ]" 1
93 1 12 LEU HB3 1 19 CYS QB 3.100 . 3.100 2.423 1.935 3.208 0.108 3 0 "[ . 1 . 2 ]" 1
94 1 12 LEU QD 1 19 CYS QB 4.510 . 4.510 2.703 2.014 3.294 . 0 0 "[ . 1 . 2 ]" 1
95 1 13 PHE QB 1 20 VAL QG 5.630 . 5.630 3.519 1.974 5.497 . 0 0 "[ . 1 . 2 ]" 1
96 1 14 CYS H 1 14 CYS QB 2.930 . 2.930 2.545 2.446 2.867 . 0 0 "[ . 1 . 2 ]" 1
97 1 14 CYS HA 1 14 CYS QB 2.580 . 2.580 2.311 2.229 2.355 . 0 0 "[ . 1 . 2 ]" 1
98 1 14 CYS QB 1 15 ILE H 3.110 . 3.110 2.940 2.612 3.151 0.041 18 0 "[ . 1 . 2 ]" 1
99 1 14 CYS QB 1 18 ILE H 4.150 . 4.150 3.899 3.269 4.203 0.053 14 0 "[ . 1 . 2 ]" 1
100 1 16 GLU H 1 16 GLU QB 3.120 . 3.120 3.157 2.876 3.261 0.141 7 0 "[ . 1 . 2 ]" 1
101 1 16 GLU H 1 16 GLU QG 3.780 . 3.780 3.078 2.664 3.942 0.162 17 0 "[ . 1 . 2 ]" 1
102 1 16 GLU QB 1 17 GLY H 3.600 . 3.600 3.631 3.494 3.663 0.063 1 0 "[ . 1 . 2 ]" 1
103 1 16 GLU QB 1 18 ILE H 3.490 . 3.490 3.303 2.929 3.558 0.068 18 0 "[ . 1 . 2 ]" 1
104 1 17 GLY H 1 17 GLY QA 2.560 . 2.560 2.281 2.251 2.342 . 0 0 "[ . 1 . 2 ]" 1
105 1 17 GLY QA 1 18 ILE H 3.100 . 3.100 2.875 2.832 2.906 . 0 0 "[ . 1 . 2 ]" 1
106 1 18 ILE HB 1 18 ILE QG 2.630 . 2.630 2.310 2.182 2.386 . 0 0 "[ . 1 . 2 ]" 1
107 1 19 CYS H 1 19 CYS QB 2.800 . 2.800 2.545 2.416 2.796 . 0 0 "[ . 1 . 2 ]" 1
108 1 19 CYS HA 1 19 CYS QB 2.620 . 2.620 2.292 2.205 2.361 . 0 0 "[ . 1 . 2 ]" 1
109 1 19 CYS QB 1 20 VAL H 3.530 . 3.530 3.343 2.763 3.493 . 0 0 "[ . 1 . 2 ]" 1
110 1 21 PRO QB 1 22 MET H 3.590 . 3.590 3.150 2.505 3.557 . 0 0 "[ . 1 . 2 ]" 1
111 1 22 MET QB 1 23 ILE H 3.210 . 3.210 3.321 2.643 3.405 0.195 8 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 6
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 11.979
_Distance_constraint_stats_list.Viol_max 0.363
_Distance_constraint_stats_list.Viol_rms 0.0372
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.2852
_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 13 PHE 0.570 0.363 9 0 "[ . 1 . 2 ]"
1 15 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 VAL 0.570 0.363 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 15 ILE H 1 18 ILE O 2.300 . 2.300 1.833 1.708 2.080 . 0 0 "[ . 1 . 2 ]" 2
2 1 15 ILE N 1 18 ILE O 3.300 . 3.300 2.792 2.661 3.035 . 0 0 "[ . 1 . 2 ]" 2
3 1 15 ILE O 1 18 ILE H 2.300 . 2.300 2.091 1.975 2.292 . 0 0 "[ . 1 . 2 ]" 2
4 1 15 ILE O 1 18 ILE N 3.300 . 3.300 2.997 2.886 3.189 . 0 0 "[ . 1 . 2 ]" 2
5 1 13 PHE O 1 20 VAL H 2.300 . 2.300 1.863 1.695 2.663 0.363 9 0 "[ . 1 . 2 ]" 2
6 1 13 PHE O 1 20 VAL N 3.300 . 3.300 2.800 2.664 3.507 0.207 9 0 "[ . 1 . 2 ]" 2
stop_
save_
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