NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374298 |
1ed0   |
4587 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ed0
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 190
_Distance_constraint_stats_list.Viol_count 323
_Distance_constraint_stats_list.Viol_total 371.138
_Distance_constraint_stats_list.Viol_max 0.467
_Distance_constraint_stats_list.Viol_rms 0.0621
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0195
_Distance_constraint_stats_list.Viol_average_violations_only 0.1149
_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 LYS 0.000 0.000 . 0 "[ . 1]"
1 2 SER 0.000 0.000 . 0 "[ . 1]"
1 3 CYS 0.285 0.034 10 0 "[ . 1]"
1 4 CYS 0.000 0.000 . 0 "[ . 1]"
1 6 ASN 0.996 0.181 7 0 "[ . 1]"
1 7 THR 0.000 0.000 . 0 "[ . 1]"
1 8 THR 0.187 0.021 3 0 "[ . 1]"
1 9 GLY 0.106 0.022 3 0 "[ . 1]"
1 10 ARG 1.827 0.197 1 0 "[ . 1]"
1 11 ASN 3.490 0.301 6 0 "[ . 1]"
1 12 ILE 0.867 0.048 3 0 "[ . 1]"
1 13 TYR 0.798 0.082 7 0 "[ . 1]"
1 14 ASN 1.129 0.116 5 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 17 ARG 7.789 0.467 1 0 "[ . 1]"
1 18 LEU 1.613 0.161 7 0 "[ . 1]"
1 19 THR 0.000 0.000 . 0 "[ . 1]"
1 22 PRO 4.030 0.467 1 0 "[ . 1]"
1 23 ARG 3.129 0.391 4 0 "[ . 1]"
1 25 THR 0.035 0.007 5 0 "[ . 1]"
1 26 CYS 0.470 0.057 1 0 "[ . 1]"
1 28 LYS 0.000 0.000 . 0 "[ . 1]"
1 29 LEU 0.000 0.000 . 0 "[ . 1]"
1 30 SER 0.292 0.035 3 0 "[ . 1]"
1 32 CYS 0.807 0.092 3 0 "[ . 1]"
1 33 LYS 1.744 0.206 3 0 "[ . 1]"
1 34 ILE 1.101 0.164 5 0 "[ . 1]"
1 35 ILE 1.545 0.255 5 0 "[ . 1]"
1 36 SER 2.007 0.256 2 0 "[ . 1]"
1 37 GLY 0.000 0.000 . 0 "[ . 1]"
1 38 SER 1.879 0.201 7 0 "[ . 1]"
1 39 THR 1.742 0.406 7 0 "[ . 1]"
1 40 CYS 1.657 0.194 2 0 "[ . 1]"
1 43 ASP 0.564 0.108 1 0 "[ . 1]"
1 44 TYR 1.116 0.137 3 0 "[ . 1]"
1 46 LYS 0.000 0.000 . 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 1 LYS HA 1 1 LYS QZ 10.000 . 6.440 4.971 4.206 5.344 . 0 0 "[ . 1]" 1
2 1 2 SER H 1 2 SER QB 10.000 . 3.890 2.534 2.377 2.734 . 0 0 "[ . 1]" 1
3 1 3 CYS H 1 3 CYS HA 10.000 . 2.960 2.988 2.982 2.994 0.034 10 0 "[ . 1]" 1
4 1 3 CYS H 1 3 CYS HB3 10.000 . 3.700 3.466 2.838 3.633 . 0 0 "[ . 1]" 1
5 1 3 CYS H 1 3 CYS HB2 10.000 . 3.700 2.443 2.372 2.624 . 0 0 "[ . 1]" 1
6 1 3 CYS H 1 3 CYS QB 10.000 . 3.320 2.379 2.340 2.433 . 0 0 "[ . 1]" 1
7 1 4 CYS H 1 4 CYS HB2 10.000 . 3.550 2.505 2.465 2.567 . 0 0 "[ . 1]" 1
8 1 4 CYS H 1 4 CYS HB3 10.000 . 3.850 3.692 3.661 3.740 . 0 0 "[ . 1]" 1
9 1 4 CYS H 1 4 CYS QB 10.000 . 3.250 2.467 2.429 2.525 . 0 0 "[ . 1]" 1
10 1 6 ASN H 1 6 ASN QD 10.000 . 4.440 3.161 3.002 3.375 . 0 0 "[ . 1]" 1
11 1 6 ASN HA 1 6 ASN HD21 10.000 . 4.910 4.006 3.944 4.075 . 0 0 "[ . 1]" 1
12 1 6 ASN HA 1 6 ASN HD22 10.000 . 4.910 4.856 4.376 5.091 0.181 7 0 "[ . 1]" 1
13 1 6 ASN HA 1 6 ASN QD 10.000 . 4.410 3.816 3.706 3.919 . 0 0 "[ . 1]" 1
14 1 7 THR H 1 7 THR HB 10.000 . 2.800 2.552 2.490 2.599 . 0 0 "[ . 1]" 1
15 1 8 THR H 1 8 THR HB 10.000 . 2.800 2.767 2.734 2.785 . 0 0 "[ . 1]" 1
16 1 8 THR HA 1 8 THR HB 10.000 . 3.000 3.019 3.017 3.021 0.021 3 0 "[ . 1]" 1
17 1 9 GLY H 1 9 GLY HA3 10.000 . 2.870 2.289 2.285 2.294 . 0 0 "[ . 1]" 1
18 1 9 GLY H 1 9 GLY HA2 10.000 . 2.870 2.881 2.873 2.892 0.022 3 0 "[ . 1]" 1
19 1 9 GLY H 1 9 GLY QA 10.000 . 2.660 2.205 2.201 2.209 . 0 0 "[ . 1]" 1
20 1 10 ARG H 1 10 ARG HB2 10.000 . 2.900 2.442 2.418 2.460 . 0 0 "[ . 1]" 1
21 1 10 ARG H 1 10 ARG HB3 10.000 . 2.900 2.366 2.318 2.397 . 0 0 "[ . 1]" 1
22 1 10 ARG H 1 10 ARG QD 10.000 . 4.900 4.455 4.440 4.472 . 0 0 "[ . 1]" 1
23 1 10 ARG H 1 10 ARG HE 10.000 . 4.940 4.458 4.325 4.713 . 0 0 "[ . 1]" 1
24 1 10 ARG HA 1 10 ARG HD3 10.000 . 3.520 2.142 2.116 2.173 . 0 0 "[ . 1]" 1
25 1 10 ARG HA 1 10 ARG HD2 10.000 . 3.520 3.702 3.692 3.717 0.197 1 0 "[ . 1]" 1
26 1 10 ARG HA 1 10 ARG QD 10.000 . 3.340 2.129 2.104 2.159 . 0 0 "[ . 1]" 1
27 1 10 ARG HA 1 10 ARG HE 10.000 . 3.520 3.186 3.014 3.522 0.002 5 0 "[ . 1]" 1
28 1 10 ARG HB2 1 10 ARG HD3 10.000 . 4.260 3.231 3.172 3.269 . 0 0 "[ . 1]" 1
29 1 10 ARG HB2 1 10 ARG HD2 10.000 . 4.260 3.787 3.781 3.792 . 0 0 "[ . 1]" 1
30 1 10 ARG HB2 1 10 ARG HE 10.000 . 3.860 2.184 2.088 2.362 . 0 0 "[ . 1]" 1
31 1 10 ARG HB3 1 10 ARG HD3 10.000 . 4.260 3.749 3.737 3.754 . 0 0 "[ . 1]" 1
32 1 10 ARG HB3 1 10 ARG HD2 10.000 . 4.260 4.209 4.201 4.224 . 0 0 "[ . 1]" 1
33 1 10 ARG HB3 1 10 ARG HE 10.000 . 4.060 3.665 3.596 3.762 . 0 0 "[ . 1]" 1
34 1 10 ARG QB 1 10 ARG HE 10.000 . 3.340 2.167 2.075 2.339 . 0 0 "[ . 1]" 1
35 1 11 ASN H 1 11 ASN HA 10.000 . 2.900 2.882 2.877 2.884 . 0 0 "[ . 1]" 1
36 1 11 ASN H 1 11 ASN HB3 10.000 . 3.330 3.628 3.622 3.631 0.301 6 0 "[ . 1]" 1
37 1 11 ASN H 1 11 ASN HB2 10.000 . 3.530 2.566 2.559 2.570 . 0 0 "[ . 1]" 1
38 1 11 ASN H 1 11 ASN QB 10.000 . 2.990 2.516 2.510 2.520 . 0 0 "[ . 1]" 1
39 1 11 ASN H 1 11 ASN QD 10.000 . 5.440 3.541 3.518 3.585 . 0 0 "[ . 1]" 1
40 1 11 ASN HA 1 11 ASN HD21 10.000 . 4.760 4.544 4.541 4.548 . 0 0 "[ . 1]" 1
41 1 11 ASN HA 1 11 ASN HD22 10.000 . 4.760 4.811 4.799 4.817 0.057 4 0 "[ . 1]" 1
42 1 11 ASN HB3 1 11 ASN HD22 10.000 . 3.860 3.822 3.805 3.829 . 0 0 "[ . 1]" 1
43 1 11 ASN HB2 1 11 ASN HD22 10.000 . 3.860 3.516 3.508 3.520 . 0 0 "[ . 1]" 1
44 1 12 ILE H 1 12 ILE HB 10.000 . 2.800 2.235 2.230 2.240 . 0 0 "[ . 1]" 1
45 1 12 ILE H 1 12 ILE HG12 10.000 . 4.050 4.095 4.092 4.098 0.048 3 0 "[ . 1]" 1
46 1 12 ILE H 1 12 ILE HG13 10.000 . 4.560 4.602 4.599 4.606 0.046 10 0 "[ . 1]" 1
47 1 12 ILE H 1 12 ILE QG 10.000 . 4.280 3.829 3.827 3.831 . 0 0 "[ . 1]" 1
48 1 12 ILE H 1 12 ILE MD 10.000 . 5.350 4.314 4.308 4.321 . 0 0 "[ . 1]" 1
49 1 12 ILE HA 1 12 ILE HG12 10.000 . 3.670 2.427 2.419 2.431 . 0 0 "[ . 1]" 1
50 1 12 ILE HA 1 12 ILE HG13 10.000 . 3.670 3.572 3.567 3.576 . 0 0 "[ . 1]" 1
51 1 12 ILE HA 1 12 ILE QG 10.000 . 3.440 2.389 2.382 2.393 . 0 0 "[ . 1]" 1
52 1 12 ILE HB 1 12 ILE QG 10.000 . 2.650 2.159 2.158 2.160 . 0 0 "[ . 1]" 1
53 1 13 TYR H 1 13 TYR HA 10.000 . 2.680 2.757 2.744 2.762 0.082 7 0 "[ . 1]" 1
54 1 13 TYR H 1 13 TYR HB3 10.000 . 3.360 2.385 2.357 2.406 . 0 0 "[ . 1]" 1
55 1 13 TYR H 1 13 TYR HB2 10.000 . 3.360 2.392 2.369 2.418 . 0 0 "[ . 1]" 1
56 1 13 TYR H 1 13 TYR QB 10.000 . 3.010 2.128 2.119 2.136 . 0 0 "[ . 1]" 1
57 1 13 TYR HA 1 13 TYR HB3 10.000 . 3.050 3.053 3.048 3.055 0.005 10 0 "[ . 1]" 1
58 1 13 TYR HA 1 13 TYR HB2 10.000 . 3.050 2.463 2.453 2.477 . 0 0 "[ . 1]" 1
59 1 13 TYR HA 1 13 TYR QB 10.000 . 2.700 2.365 2.357 2.376 . 0 0 "[ . 1]" 1
60 1 13 TYR HA 1 13 TYR QE 10.000 . 5.930 4.659 4.553 4.763 . 0 0 "[ . 1]" 1
61 1 14 ASN H 1 14 ASN HB2 10.000 . 3.300 2.264 2.255 2.267 . 0 0 "[ . 1]" 1
62 1 14 ASN H 1 14 ASN HB3 10.000 . 3.400 3.513 3.509 3.516 0.116 5 0 "[ . 1]" 1
63 1 14 ASN H 1 14 ASN QB 10.000 . 2.960 2.238 2.230 2.241 . 0 0 "[ . 1]" 1
64 1 14 ASN H 1 14 ASN HD21 10.000 . 4.720 3.632 3.607 3.683 . 0 0 "[ . 1]" 1
65 1 14 ASN H 1 14 ASN HD22 10.000 . 4.720 4.396 4.373 4.428 . 0 0 "[ . 1]" 1
66 1 14 ASN H 1 14 ASN QD 10.000 . 4.440 3.469 3.446 3.511 . 0 0 "[ . 1]" 1
67 1 14 ASN HA 1 14 ASN HD22 10.000 . 4.970 4.637 4.623 4.660 . 0 0 "[ . 1]" 1
68 1 14 ASN HA 1 14 ASN QD 10.000 . 4.640 4.042 4.033 4.058 . 0 0 "[ . 1]" 1
69 1 14 ASN HB2 1 14 ASN HD22 10.000 . 3.760 3.539 3.535 3.547 . 0 0 "[ . 1]" 1
70 1 14 ASN HB3 1 14 ASN HD22 10.000 . 3.960 3.823 3.814 3.829 . 0 0 "[ . 1]" 1
71 1 16 CYS H 1 16 CYS HB3 10.000 . 2.830 2.416 2.406 2.428 . 0 0 "[ . 1]" 1
72 1 16 CYS H 1 16 CYS HB2 10.000 . 2.830 2.422 2.406 2.442 . 0 0 "[ . 1]" 1
73 1 17 ARG H 1 17 ARG HB2 10.000 . 3.300 2.406 2.398 2.423 . 0 0 "[ . 1]" 1
74 1 17 ARG H 1 17 ARG HB3 10.000 . 3.600 3.533 3.531 3.538 . 0 0 "[ . 1]" 1
75 1 17 ARG H 1 17 ARG QB 10.000 . 2.990 2.368 2.361 2.384 . 0 0 "[ . 1]" 1
76 1 17 ARG H 1 17 ARG HG3 10.000 . 3.520 3.057 3.040 3.072 . 0 0 "[ . 1]" 1
77 1 17 ARG H 1 17 ARG HG2 10.000 . 3.520 2.176 2.157 2.187 . 0 0 "[ . 1]" 1
78 1 17 ARG H 1 17 ARG QG 10.000 . 3.160 2.132 2.117 2.141 . 0 0 "[ . 1]" 1
79 1 17 ARG H 1 17 ARG HD3 10.000 . 4.380 4.728 4.710 4.737 0.357 5 0 "[ . 1]" 1
80 1 17 ARG H 1 17 ARG HD2 10.000 . 4.680 4.518 4.504 4.531 . 0 0 "[ . 1]" 1
81 1 17 ARG H 1 17 ARG QD 10.000 . 4.390 4.111 4.106 4.118 . 0 0 "[ . 1]" 1
82 1 17 ARG HA 1 17 ARG HD3 10.000 . 3.920 3.870 3.797 3.927 0.007 5 0 "[ . 1]" 1
83 1 17 ARG HA 1 17 ARG HD2 10.000 . 4.120 3.906 3.877 3.951 . 0 0 "[ . 1]" 1
84 1 17 ARG HA 1 17 ARG QD 10.000 . 3.930 3.463 3.447 3.479 . 0 0 "[ . 1]" 1
85 1 17 ARG HA 1 17 ARG HE 10.000 . 4.320 2.006 1.954 2.027 . 0 0 "[ . 1]" 1
86 1 17 ARG HA 1 17 ARG QH1 . . 4.720 4.491 4.403 4.609 . 0 0 "[ . 1]" 1
87 1 17 ARG HB2 1 17 ARG HE 10.000 . 4.090 4.107 4.060 4.133 0.043 6 0 "[ . 1]" 1
88 1 17 ARG HB3 1 17 ARG HE 10.000 . 3.890 3.154 3.108 3.189 . 0 0 "[ . 1]" 1
89 1 17 ARG QB 1 17 ARG HE 10.000 . 3.650 3.057 3.020 3.089 . 0 0 "[ . 1]" 1
90 1 17 ARG HE 1 17 ARG HG3 10.000 . 3.890 3.707 3.680 3.723 . 0 0 "[ . 1]" 1
91 1 17 ARG HE 1 17 ARG HG2 10.000 . 3.890 2.616 2.565 2.656 . 0 0 "[ . 1]" 1
92 1 17 ARG HE 1 17 ARG QG 10.000 . 3.730 2.566 2.519 2.601 . 0 0 "[ . 1]" 1
93 1 17 ARG QH1 1 22 PRO HA . . 4.060 4.463 4.359 4.527 0.467 1 0 "[ . 1]" 1
94 1 17 ARG QH1 1 23 ARG H . . 4.200 4.001 3.655 4.244 0.044 6 0 "[ . 1]" 1
95 1 18 LEU H 1 18 LEU HB3 10.000 . 3.400 3.429 2.257 3.561 0.161 7 0 "[ . 1]" 1
96 1 18 LEU H 1 18 LEU HB2 10.000 . 3.500 2.462 2.341 3.526 0.026 1 0 "[ . 1]" 1
97 1 18 LEU H 1 18 LEU HG 10.000 . 3.050 2.435 2.377 2.882 . 0 0 "[ . 1]" 1
98 1 18 LEU H 1 18 LEU MD1 10.000 . 5.380 3.430 3.351 4.105 . 0 0 "[ . 1]" 1
99 1 18 LEU H 1 18 LEU MD2 10.000 . 5.380 3.713 3.470 3.753 . 0 0 "[ . 1]" 1
100 1 18 LEU H 1 18 LEU QD 10.000 . 5.080 3.145 3.126 3.295 . 0 0 "[ . 1]" 1
101 1 18 LEU HA 1 18 LEU HG 10.000 . 3.860 2.867 2.752 3.825 . 0 0 "[ . 1]" 1
102 1 18 LEU HB3 1 18 LEU HG 10.000 . 3.010 2.986 2.623 3.028 0.018 6 0 "[ . 1]" 1
103 1 18 LEU HB2 1 18 LEU HG 10.000 . 3.010 2.630 2.588 3.004 . 0 0 "[ . 1]" 1
104 1 18 LEU QB 1 18 LEU HG 10.000 . 2.710 2.452 2.449 2.468 . 0 0 "[ . 1]" 1
105 1 19 THR H 1 19 THR MG 10.000 . 4.360 2.512 2.458 2.527 . 0 0 "[ . 1]" 1
106 1 23 ARG H 1 23 ARG HA 10.000 . 2.900 2.732 2.705 2.761 . 0 0 "[ . 1]" 1
107 1 23 ARG H 1 23 ARG HB2 10.000 . 3.050 2.543 2.142 3.441 0.391 4 0 "[ . 1]" 1
108 1 23 ARG H 1 23 ARG HB3 10.000 . 3.550 3.246 2.312 3.599 0.049 2 0 "[ . 1]" 1
109 1 23 ARG H 1 23 ARG QB 10.000 . 3.230 2.373 2.047 2.528 . 0 0 "[ . 1]" 1
110 1 23 ARG H 1 23 ARG QG 10.000 . 4.860 2.433 1.973 3.851 . 0 0 "[ . 1]" 1
111 1 23 ARG H 1 23 ARG HD3 10.000 . 4.380 4.507 3.927 4.637 0.257 5 0 "[ . 1]" 1
112 1 23 ARG H 1 23 ARG HD2 10.000 . 4.380 4.201 3.847 4.590 0.210 10 0 "[ . 1]" 1
113 1 23 ARG HA 1 23 ARG QD 10.000 . 5.040 3.984 3.843 4.431 . 0 0 "[ . 1]" 1
114 1 23 ARG HB2 1 23 ARG HD3 10.000 . 3.920 2.857 2.409 3.755 . 0 0 "[ . 1]" 1
115 1 23 ARG HB2 1 23 ARG HD2 10.000 . 3.920 2.750 2.337 3.704 . 0 0 "[ . 1]" 1
116 1 23 ARG HB2 1 23 ARG HE 10.000 . 4.540 4.132 2.633 4.652 0.112 6 0 "[ . 1]" 1
117 1 23 ARG HB3 1 23 ARG HD3 10.000 . 3.920 2.596 2.257 3.685 . 0 0 "[ . 1]" 1
118 1 23 ARG HB3 1 23 ARG HD2 10.000 . 3.920 3.153 2.415 3.793 . 0 0 "[ . 1]" 1
119 1 23 ARG HB3 1 23 ARG HE 10.000 . 4.540 3.897 2.413 4.657 0.117 9 0 "[ . 1]" 1
120 1 23 ARG QB 1 23 ARG HE 10.000 . 4.340 3.503 2.384 4.065 . 0 0 "[ . 1]" 1
121 1 25 THR H 1 25 THR HA 10.000 . 2.900 2.833 2.814 2.851 . 0 0 "[ . 1]" 1
122 1 25 THR H 1 25 THR HB 10.000 . 2.770 2.528 2.510 2.548 . 0 0 "[ . 1]" 1
123 1 25 THR HA 1 25 THR HB 10.000 . 3.050 3.053 3.050 3.057 0.007 5 0 "[ . 1]" 1
124 1 26 CYS H 1 26 CYS HB3 10.000 . 3.520 3.567 3.553 3.577 0.057 1 0 "[ . 1]" 1
125 1 26 CYS H 1 26 CYS HB2 10.000 . 3.520 2.491 2.433 2.522 . 0 0 "[ . 1]" 1
126 1 26 CYS H 1 26 CYS QB 10.000 . 3.160 2.446 2.394 2.473 . 0 0 "[ . 1]" 1
127 1 28 LYS H 1 28 LYS QB 10.000 . 3.900 2.475 2.405 2.493 . 0 0 "[ . 1]" 1
128 1 28 LYS H 1 28 LYS QD 10.000 . 5.260 4.242 4.212 4.274 . 0 0 "[ . 1]" 1
129 1 28 LYS HA 1 28 LYS QZ 10.000 . 6.100 3.646 3.582 3.666 . 0 0 "[ . 1]" 1
130 1 29 LEU H 1 29 LEU HA 10.000 . 2.910 2.856 2.844 2.877 . 0 0 "[ . 1]" 1
131 1 29 LEU H 1 29 LEU HB3 10.000 . 2.990 2.425 2.404 2.436 . 0 0 "[ . 1]" 1
132 1 29 LEU H 1 29 LEU HB2 10.000 . 2.990 2.538 2.519 2.568 . 0 0 "[ . 1]" 1
133 1 29 LEU H 1 29 LEU QB 10.000 . 2.650 2.207 2.201 2.214 . 0 0 "[ . 1]" 1
134 1 29 LEU H 1 29 LEU MD1 10.000 . 5.470 4.172 4.159 4.191 . 0 0 "[ . 1]" 1
135 1 29 LEU H 1 29 LEU MD2 10.000 . 5.470 4.204 4.196 4.213 . 0 0 "[ . 1]" 1
136 1 29 LEU H 1 29 LEU QD 10.000 . 5.080 3.731 3.724 3.744 . 0 0 "[ . 1]" 1
137 1 30 SER H 1 30 SER HG 10.000 . 2.800 1.857 1.840 1.887 . 0 0 "[ . 1]" 1
138 1 30 SER H 1 30 SER HB3 10.000 . 3.520 2.571 2.515 2.590 . 0 0 "[ . 1]" 1
139 1 30 SER H 1 30 SER HB2 10.000 . 3.520 3.549 3.542 3.555 0.035 3 0 "[ . 1]" 1
140 1 30 SER H 1 30 SER QB 10.000 . 3.310 2.513 2.465 2.530 . 0 0 "[ . 1]" 1
141 1 32 CYS H 1 32 CYS HB3 10.000 . 3.550 3.631 3.611 3.642 0.092 3 0 "[ . 1]" 1
142 1 32 CYS H 1 32 CYS HB2 10.000 . 3.550 2.544 2.515 2.606 . 0 0 "[ . 1]" 1
143 1 32 CYS H 1 32 CYS QB 10.000 . 3.190 2.497 2.470 2.551 . 0 0 "[ . 1]" 1
144 1 33 LYS H 1 33 LYS HG2 10.000 . 3.450 2.366 2.255 2.573 . 0 0 "[ . 1]" 1
145 1 33 LYS H 1 33 LYS HG3 10.000 . 3.550 3.589 3.132 3.756 0.206 3 0 "[ . 1]" 1
146 1 33 LYS H 1 33 LYS QG 10.000 . 3.280 2.331 2.238 2.521 . 0 0 "[ . 1]" 1
147 1 33 LYS H 1 33 LYS QD 10.000 . 6.000 4.358 4.164 4.626 . 0 0 "[ . 1]" 1
148 1 33 LYS H 1 33 LYS QE 10.000 . 4.310 3.801 2.972 4.084 . 0 0 "[ . 1]" 1
149 1 33 LYS HA 1 33 LYS HG2 10.000 . 3.580 3.652 3.599 3.742 0.162 2 0 "[ . 1]" 1
150 1 33 LYS HA 1 33 LYS HG3 10.000 . 4.000 3.891 3.735 4.019 0.019 3 0 "[ . 1]" 1
151 1 33 LYS HA 1 33 LYS QG 10.000 . 3.630 3.344 3.325 3.364 . 0 0 "[ . 1]" 1
152 1 34 ILE H 1 34 ILE HB 10.000 . 2.990 2.524 2.430 2.622 . 0 0 "[ . 1]" 1
153 1 34 ILE H 1 34 ILE HG13 10.000 . 3.760 3.870 3.849 3.924 0.164 5 0 "[ . 1]" 1
154 1 34 ILE H 1 34 ILE HG12 10.000 . 3.760 2.816 2.513 3.094 . 0 0 "[ . 1]" 1
155 1 34 ILE H 1 34 ILE QG 10.000 . 3.340 2.744 2.482 2.978 . 0 0 "[ . 1]" 1
156 1 34 ILE H 1 34 ILE MD 10.000 . 5.720 3.966 3.595 4.267 . 0 0 "[ . 1]" 1
157 1 34 ILE HA 1 34 ILE MD 10.000 . 4.730 2.397 2.320 2.579 . 0 0 "[ . 1]" 1
158 1 35 ILE H 1 35 ILE HB 10.000 . 3.640 3.795 3.731 3.895 0.255 5 0 "[ . 1]" 1
159 1 35 ILE H 1 35 ILE MG 10.000 . 4.510 2.863 2.777 3.016 . 0 0 "[ . 1]" 1
160 1 35 ILE H 1 35 ILE HG13 10.000 . 3.330 3.028 2.790 3.161 . 0 0 "[ . 1]" 1
161 1 35 ILE H 1 35 ILE HG12 10.000 . 3.330 2.369 2.201 2.962 . 0 0 "[ . 1]" 1
162 1 35 ILE H 1 35 ILE QG 10.000 . 3.100 2.278 2.123 2.698 . 0 0 "[ . 1]" 1
163 1 35 ILE H 1 35 ILE MD 10.000 . 5.660 3.970 3.841 4.318 . 0 0 "[ . 1]" 1
164 1 35 ILE HA 1 35 ILE HB 10.000 . 2.870 2.351 2.284 2.406 . 0 0 "[ . 1]" 1
165 1 35 ILE HA 1 35 ILE HG13 10.000 . 4.230 3.679 3.673 3.690 . 0 0 "[ . 1]" 1
166 1 35 ILE HA 1 35 ILE HG12 10.000 . 4.230 3.835 3.769 3.975 . 0 0 "[ . 1]" 1
167 1 35 ILE HA 1 35 ILE MD 10.000 . 4.770 4.109 4.026 4.134 . 0 0 "[ . 1]" 1
168 1 36 SER H 1 36 SER HA 10.000 . 2.900 2.882 2.856 2.915 0.015 9 0 "[ . 1]" 1
169 1 36 SER H 1 36 SER HB3 10.000 . 3.240 3.297 2.503 3.496 0.256 2 0 "[ . 1]" 1
170 1 36 SER H 1 36 SER HB2 10.000 . 3.240 2.368 2.295 2.562 . 0 0 "[ . 1]" 1
171 1 37 GLY H 1 37 GLY HA3 10.000 . 2.960 2.296 2.277 2.310 . 0 0 "[ . 1]" 1
172 1 37 GLY H 1 37 GLY HA2 10.000 . 2.960 2.788 2.763 2.824 . 0 0 "[ . 1]" 1
173 1 38 SER H 1 38 SER HB3 10.000 . 3.300 3.045 2.528 3.501 0.201 7 0 "[ . 1]" 1
174 1 38 SER H 1 38 SER HB2 10.000 . 3.300 2.985 2.386 3.493 0.193 9 0 "[ . 1]" 1
175 1 39 THR H 1 39 THR HB 10.000 . 3.050 3.191 2.732 3.456 0.406 7 0 "[ . 1]" 1
176 1 40 CYS H 1 40 CYS HB3 10.000 . 3.360 3.526 3.483 3.554 0.194 2 0 "[ . 1]" 1
177 1 40 CYS H 1 40 CYS HB2 10.000 . 3.360 2.302 2.218 2.397 . 0 0 "[ . 1]" 1
178 1 40 CYS H 1 40 CYS QB 10.000 . 2.980 2.273 2.194 2.360 . 0 0 "[ . 1]" 1
179 1 43 ASP H 1 43 ASP HA 10.000 . 2.900 2.876 2.816 2.929 0.029 3 0 "[ . 1]" 1
180 1 43 ASP H 1 43 ASP HB3 10.000 . 3.520 2.854 2.498 3.541 0.021 9 0 "[ . 1]" 1
181 1 43 ASP H 1 43 ASP HB2 10.000 . 3.520 3.005 2.353 3.628 0.108 1 0 "[ . 1]" 1
182 1 44 TYR H 1 44 TYR HB3 10.000 . 3.700 3.812 3.779 3.837 0.137 3 0 "[ . 1]" 1
183 1 44 TYR H 1 44 TYR HB2 10.000 . 3.700 2.752 2.658 2.827 . 0 0 "[ . 1]" 1
184 1 44 TYR H 1 44 TYR QB 10.000 . 3.500 2.692 2.608 2.758 . 0 0 "[ . 1]" 1
185 1 44 TYR H 1 44 TYR QE 10.000 . 7.140 4.897 4.780 5.133 . 0 0 "[ . 1]" 1
186 1 46 LYS H 1 46 LYS QG 10.000 . 5.010 3.081 2.158 4.004 . 0 0 "[ . 1]" 1
187 1 46 LYS H 1 46 LYS QD 10.000 . 5.140 3.435 2.313 4.205 . 0 0 "[ . 1]" 1
188 1 46 LYS HA 1 46 LYS HD3 10.000 . 4.720 3.109 2.236 3.796 . 0 0 "[ . 1]" 1
189 1 46 LYS HA 1 46 LYS HD2 10.000 . 4.720 2.681 2.219 3.276 . 0 0 "[ . 1]" 1
190 1 46 LYS HA 1 46 LYS QD 10.000 . 4.520 2.347 2.146 2.797 . 0 0 "[ . 1]" 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 2
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 2.507
_Distance_constraint_stats_list.Viol_max 0.062
_Distance_constraint_stats_list.Viol_rms 0.0190
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0313
_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 1 LYS 0.251 0.062 8 0 "[ . 1]"
1 4 CYS 0.000 0.000 . 0 "[ . 1]"
1 35 ILE 0.251 0.062 8 0 "[ . 1]"
1 46 LYS 0.000 0.000 . 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 1 LYS O 1 35 ILE H . . 2.000 2.015 1.913 2.062 0.062 8 0 "[ . 1]" 2
2 1 4 CYS O 1 46 LYS H . . 3.000 2.230 2.045 2.342 . 0 0 "[ . 1]" 2
stop_
save_
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