NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394917 |
1rji   |
6037 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rji
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 209
_Distance_constraint_stats_list.Viol_count 694
_Distance_constraint_stats_list.Viol_total 783.400
_Distance_constraint_stats_list.Viol_max 0.193
_Distance_constraint_stats_list.Viol_rms 0.0260
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0538
_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 PRO 3.205 0.174 14 0 "[ . 1 . 2 ]"
1 3 TYR 2.085 0.135 11 0 "[ . 1 . 2 ]"
1 5 VAL 8.475 0.174 14 0 "[ . 1 . 2 ]"
1 6 ASN 1.832 0.107 17 0 "[ . 1 . 2 ]"
1 7 CYS 3.242 0.107 17 0 "[ . 1 . 2 ]"
1 8 LYS 0.122 0.054 20 0 "[ . 1 . 2 ]"
1 9 THR 0.067 0.033 7 0 "[ . 1 . 2 ]"
1 10 ASP 0.052 0.027 19 0 "[ . 1 . 2 ]"
1 11 ARG 1.593 0.105 21 0 "[ . 1 . 2 ]"
1 12 ASP 5.675 0.185 13 0 "[ . 1 . 2 ]"
1 13 CYS 0.123 0.025 19 0 "[ . 1 . 2 ]"
1 14 VAL 0.759 0.048 9 0 "[ . 1 . 2 ]"
1 15 MET 0.030 0.029 9 0 "[ . 1 . 2 ]"
1 16 CYS 2.329 0.075 18 0 "[ . 1 . 2 ]"
1 17 GLY 0.587 0.039 18 0 "[ . 1 . 2 ]"
1 18 LEU 5.274 0.136 11 0 "[ . 1 . 2 ]"
1 19 GLY 3.324 0.136 11 0 "[ . 1 . 2 ]"
1 20 ILE 8.602 0.185 13 0 "[ . 1 . 2 ]"
1 21 SER 0.185 0.040 1 0 "[ . 1 . 2 ]"
1 22 CYS 0.229 0.040 1 0 "[ . 1 . 2 ]"
1 23 LYS 3.128 0.146 18 0 "[ . 1 . 2 ]"
1 24 ASN 6.380 0.161 9 0 "[ . 1 . 2 ]"
1 25 GLY 3.896 0.161 9 0 "[ . 1 . 2 ]"
1 26 TYR 2.023 0.085 19 0 "[ . 1 . 2 ]"
1 27 CYS 0.176 0.030 4 0 "[ . 1 . 2 ]"
1 28 GLN 1.642 0.081 5 0 "[ . 1 . 2 ]"
1 29 GLY 1.022 0.056 4 0 "[ . 1 . 2 ]"
1 30 CYS 2.030 0.193 19 0 "[ . 1 . 2 ]"
1 31 THR 1.848 0.193 19 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 3 TYR QB 1 3 TYR QD 0.000 . 3.120 2.157 2.138 2.192 . 0 0 "[ . 1 . 2 ]" 1
2 1 5 VAL H 1 5 VAL HB 0.000 . 3.300 3.191 3.080 3.336 0.036 21 0 "[ . 1 . 2 ]" 1
3 1 5 VAL H 1 5 VAL QG 0.000 . 3.880 1.800 1.765 1.827 . 0 0 "[ . 1 . 2 ]" 1
4 1 6 ASN H 1 6 ASN QB 0.000 . 2.980 2.779 2.259 2.839 . 0 0 "[ . 1 . 2 ]" 1
5 1 8 LYS H 1 8 LYS QB 0.000 . 3.010 2.623 2.341 2.778 . 0 0 "[ . 1 . 2 ]" 1
6 1 8 LYS H 1 8 LYS HG3 0.000 . 4.280 3.321 2.381 4.334 0.054 20 0 "[ . 1 . 2 ]" 1
7 1 8 LYS H 1 8 LYS HG2 0.000 . 4.280 3.555 2.576 4.277 . 0 0 "[ . 1 . 2 ]" 1
8 1 9 THR H 1 9 THR MG 0.000 . 3.960 3.120 2.316 3.883 . 0 0 "[ . 1 . 2 ]" 1
9 1 10 ASP H 1 10 ASP QB 0.000 . 2.720 2.298 2.095 2.729 0.009 16 0 "[ . 1 . 2 ]" 1
10 1 11 ARG HA 1 11 ARG QB 0.000 . 2.800 2.314 2.157 2.536 . 0 0 "[ . 1 . 2 ]" 1
11 1 11 ARG HA 1 11 ARG QG 0.000 . 3.480 2.790 1.984 3.425 . 0 0 "[ . 1 . 2 ]" 1
12 1 11 ARG H 1 11 ARG QB 0.000 . 2.740 2.442 2.065 2.748 0.008 4 0 "[ . 1 . 2 ]" 1
13 1 11 ARG H 1 11 ARG QG 0.000 . 3.470 2.554 1.970 3.474 0.004 20 0 "[ . 1 . 2 ]" 1
14 1 12 ASP H 1 12 ASP QB 0.000 . 2.760 2.150 2.109 2.197 . 0 0 "[ . 1 . 2 ]" 1
15 1 13 CYS H 1 13 CYS QB 0.000 . 2.810 2.214 2.187 2.234 . 0 0 "[ . 1 . 2 ]" 1
16 1 14 VAL HA 1 14 VAL HB 0.000 . 2.900 2.572 2.472 2.633 . 0 0 "[ . 1 . 2 ]" 1
17 1 14 VAL H 1 14 VAL HB 0.000 . 3.000 2.285 2.203 2.427 . 0 0 "[ . 1 . 2 ]" 1
18 1 14 VAL H 1 14 VAL QG 0.000 . 3.380 2.537 2.406 2.682 . 0 0 "[ . 1 . 2 ]" 1
19 1 15 MET H 1 15 MET QG 0.000 . 3.610 2.652 1.950 3.611 0.001 18 0 "[ . 1 . 2 ]" 1
20 1 16 CYS H 1 16 CYS QB 0.000 . 2.800 2.254 2.118 2.274 . 0 0 "[ . 1 . 2 ]" 1
21 1 18 LEU H 1 18 LEU QB 0.000 . 3.510 2.529 2.263 2.904 . 0 0 "[ . 1 . 2 ]" 1
22 1 18 LEU H 1 18 LEU QD 0.000 . 4.770 2.575 2.005 3.304 . 0 0 "[ . 1 . 2 ]" 1
23 1 19 GLY H 1 19 GLY HA3 0.000 . 3.090 2.947 2.942 2.955 . 0 0 "[ . 1 . 2 ]" 1
24 1 19 GLY H 1 19 GLY HA2 0.000 . 3.090 2.402 2.391 2.421 . 0 0 "[ . 1 . 2 ]" 1
25 1 20 ILE H 1 20 ILE HB 0.000 . 2.810 2.900 2.886 2.912 0.102 5 0 "[ . 1 . 2 ]" 1
26 1 20 ILE H 1 20 ILE QG 0.000 . 2.860 2.103 2.067 2.137 . 0 0 "[ . 1 . 2 ]" 1
27 1 20 ILE H 1 20 ILE MG 0.000 . 4.550 3.834 3.826 3.841 . 0 0 "[ . 1 . 2 ]" 1
28 1 20 ILE H 1 20 ILE MD 0.000 . 4.600 2.696 2.668 2.757 . 0 0 "[ . 1 . 2 ]" 1
29 1 22 CYS H 1 22 CYS HB3 0.000 . 3.180 2.801 2.774 2.824 . 0 0 "[ . 1 . 2 ]" 1
30 1 22 CYS H 1 22 CYS HB2 0.000 . 3.180 2.567 2.528 2.712 . 0 0 "[ . 1 . 2 ]" 1
31 1 23 LYS H 1 23 LYS QB 0.000 . 3.680 2.586 2.142 2.879 . 0 0 "[ . 1 . 2 ]" 1
32 1 23 LYS H 1 23 LYS QD 0.000 . 3.510 3.461 3.161 3.570 0.060 14 0 "[ . 1 . 2 ]" 1
33 1 24 ASN H 1 24 ASN HA 0.000 . 2.700 2.746 2.719 2.764 0.064 20 0 "[ . 1 . 2 ]" 1
34 1 24 ASN H 1 24 ASN HB3 0.000 . 3.990 3.108 2.781 3.583 . 0 0 "[ . 1 . 2 ]" 1
35 1 24 ASN H 1 24 ASN HB2 0.000 . 3.990 2.285 2.084 3.570 . 0 0 "[ . 1 . 2 ]" 1
36 1 25 GLY H 1 25 GLY QA 0.000 . 2.550 2.221 2.215 2.228 . 0 0 "[ . 1 . 2 ]" 1
37 1 26 TYR H 1 26 TYR QB 0.000 . 3.000 2.733 2.701 2.775 . 0 0 "[ . 1 . 2 ]" 1
38 1 26 TYR HB3 1 26 TYR QD 0.000 . 3.000 2.613 2.496 2.662 . 0 0 "[ . 1 . 2 ]" 1
39 1 26 TYR HB2 1 26 TYR QD 0.000 . 3.000 2.287 2.279 2.328 . 0 0 "[ . 1 . 2 ]" 1
40 1 27 CYS H 1 27 CYS HB3 0.000 . 3.200 3.206 3.174 3.230 0.030 4 0 "[ . 1 . 2 ]" 1
41 1 27 CYS H 1 27 CYS HB2 0.000 . 3.200 2.131 2.093 2.183 . 0 0 "[ . 1 . 2 ]" 1
42 1 28 GLN HA 1 28 GLN QG 0.000 . 3.700 2.203 2.135 2.263 . 0 0 "[ . 1 . 2 ]" 1
43 1 28 GLN H 1 28 GLN HB3 0.000 . 3.390 3.436 3.406 3.471 0.081 5 0 "[ . 1 . 2 ]" 1
44 1 28 GLN H 1 28 GLN HB2 0.000 . 3.390 2.191 2.181 2.205 . 0 0 "[ . 1 . 2 ]" 1
45 1 28 GLN H 1 28 GLN QG 0.000 . 3.350 3.232 3.080 3.356 0.006 1 0 "[ . 1 . 2 ]" 1
46 1 2 PRO HA 1 3 TYR H 0.000 . 3.110 2.828 2.551 2.932 . 0 0 "[ . 1 . 2 ]" 1
47 1 2 PRO HA 1 5 VAL H 0.000 . 3.200 3.341 3.319 3.374 0.174 14 0 "[ . 1 . 2 ]" 1
48 1 5 VAL HA 1 6 ASN H 0.000 . 2.590 2.153 2.130 2.190 . 0 0 "[ . 1 . 2 ]" 1
49 1 5 VAL HB 1 6 ASN H 0.000 . 4.020 4.063 4.029 4.080 0.060 1 0 "[ . 1 . 2 ]" 1
50 1 5 VAL QG 1 6 ASN H 0.000 . 3.940 3.294 3.117 3.532 . 0 0 "[ . 1 . 2 ]" 1
51 1 6 ASN HA 1 7 CYS H 0.000 . 3.140 2.422 2.371 2.448 . 0 0 "[ . 1 . 2 ]" 1
52 1 6 ASN HB3 1 7 CYS H 0.000 . 3.610 3.535 2.504 3.703 0.093 17 0 "[ . 1 . 2 ]" 1
53 1 6 ASN HB2 1 7 CYS H 0.000 . 3.610 2.522 2.328 3.717 0.107 17 0 "[ . 1 . 2 ]" 1
54 1 8 LYS HA 1 9 THR H 0.000 . 3.600 3.550 3.497 3.563 . 0 0 "[ . 1 . 2 ]" 1
55 1 9 THR HB 1 10 ASP H 0.000 . 2.890 2.251 1.994 2.824 . 0 0 "[ . 1 . 2 ]" 1
56 1 9 THR MG 1 10 ASP H 0.000 . 5.030 3.133 1.892 3.803 . 0 0 "[ . 1 . 2 ]" 1
57 1 10 ASP HA 1 11 ARG H 0.000 . 4.120 3.581 3.574 3.594 . 0 0 "[ . 1 . 2 ]" 1
58 1 10 ASP QB 1 11 ARG H 0.000 . 3.270 2.389 2.082 3.058 . 0 0 "[ . 1 . 2 ]" 1
59 1 11 ARG HA 1 12 ASP H 0.000 . 3.800 3.275 3.250 3.298 . 0 0 "[ . 1 . 2 ]" 1
60 1 11 ARG QB 1 12 ASP H 0.000 . 3.800 3.694 3.483 3.905 0.105 21 0 "[ . 1 . 2 ]" 1
61 1 12 ASP HA 1 13 CYS H 0.000 . 4.390 3.465 3.445 3.478 . 0 0 "[ . 1 . 2 ]" 1
62 1 12 ASP QB 1 13 CYS H 0.000 . 3.700 2.907 2.815 2.988 . 0 0 "[ . 1 . 2 ]" 1
63 1 13 CYS HA 1 14 VAL H 0.000 . 3.750 3.043 3.015 3.073 . 0 0 "[ . 1 . 2 ]" 1
64 1 14 VAL HA 1 15 MET H 0.000 . 3.560 3.493 3.481 3.507 . 0 0 "[ . 1 . 2 ]" 1
65 1 14 VAL QG 1 15 MET H 0.000 . 3.930 2.227 2.046 2.407 . 0 0 "[ . 1 . 2 ]" 1
66 1 15 MET HA 1 16 CYS H 0.000 . 3.820 3.479 3.471 3.500 . 0 0 "[ . 1 . 2 ]" 1
67 1 15 MET QB 1 16 CYS H 0.000 . 4.260 2.962 2.848 3.547 . 0 0 "[ . 1 . 2 ]" 1
68 1 16 CYS QB 1 17 GLY H 0.000 . 3.820 2.513 2.453 2.666 . 0 0 "[ . 1 . 2 ]" 1
69 1 17 GLY HA3 1 18 LEU H 0.000 . 3.140 2.420 2.384 2.438 . 0 0 "[ . 1 . 2 ]" 1
70 1 17 GLY HA2 1 18 LEU H 0.000 . 3.140 2.683 2.672 2.720 . 0 0 "[ . 1 . 2 ]" 1
71 1 18 LEU HA 1 19 GLY H 0.000 . 2.600 2.272 2.261 2.292 . 0 0 "[ . 1 . 2 ]" 1
72 1 18 LEU QB 1 19 GLY H 0.000 . 3.750 3.788 3.775 3.801 0.051 15 0 "[ . 1 . 2 ]" 1
73 1 19 GLY QA 1 20 ILE H 0.000 . 3.250 2.305 2.299 2.313 . 0 0 "[ . 1 . 2 ]" 1
74 1 20 ILE HB 1 21 SER H 0.000 . 4.560 3.592 3.453 3.949 . 0 0 "[ . 1 . 2 ]" 1
75 1 20 ILE MG 1 21 SER H 0.000 . 3.850 2.470 2.303 2.937 . 0 0 "[ . 1 . 2 ]" 1
76 1 20 ILE MD 1 21 SER H 0.000 . 4.680 4.058 4.012 4.131 . 0 0 "[ . 1 . 2 ]" 1
77 1 21 SER HA 1 22 CYS H 0.000 . 2.640 2.193 2.164 2.235 . 0 0 "[ . 1 . 2 ]" 1
78 1 21 SER QB 1 22 CYS H 0.000 . 3.160 3.146 3.010 3.200 0.040 1 0 "[ . 1 . 2 ]" 1
79 1 23 LYS HA 1 24 ASN H 0.000 . 2.800 2.892 2.861 2.946 0.146 18 0 "[ . 1 . 2 ]" 1
80 1 23 LYS QB 1 24 ASN H 0.000 . 4.340 1.941 1.746 2.024 . 0 0 "[ . 1 . 2 ]" 1
81 1 23 LYS QD 1 24 ASN H 0.000 . 4.590 3.720 1.968 4.551 . 0 0 "[ . 1 . 2 ]" 1
82 1 24 ASN HA 1 25 GLY H 0.000 . 3.220 2.463 2.440 2.486 . 0 0 "[ . 1 . 2 ]" 1
83 1 25 GLY HA3 1 26 TYR H 0.000 . 4.000 3.464 3.446 3.488 . 0 0 "[ . 1 . 2 ]" 1
84 1 25 GLY HA2 1 26 TYR H 0.000 . 4.000 3.138 3.098 3.174 . 0 0 "[ . 1 . 2 ]" 1
85 1 26 TYR HA 1 27 CYS H 0.000 . 2.760 2.612 2.558 2.655 . 0 0 "[ . 1 . 2 ]" 1
86 1 27 CYS HA 1 28 GLN H 0.000 . 3.030 2.196 2.174 2.234 . 0 0 "[ . 1 . 2 ]" 1
87 1 27 CYS QB 1 28 GLN H 0.000 . 4.050 3.239 3.148 3.296 . 0 0 "[ . 1 . 2 ]" 1
88 1 29 GLY HA3 1 30 CYS H 0.000 . 3.720 3.405 3.382 3.437 . 0 0 "[ . 1 . 2 ]" 1
89 1 29 GLY HA2 1 30 CYS H 0.000 . 3.720 2.187 2.177 2.207 . 0 0 "[ . 1 . 2 ]" 1
90 1 30 CYS HA 1 31 THR H 0.000 . 3.270 3.156 2.199 3.274 0.004 3 0 "[ . 1 . 2 ]" 1
91 1 30 CYS QB 1 31 THR H 0.000 . 4.260 2.007 1.791 3.912 . 0 0 "[ . 1 . 2 ]" 1
92 1 3 TYR H 1 3 TYR QD 0.000 . 4.720 3.740 2.555 4.235 . 0 0 "[ . 1 . 2 ]" 1
93 1 8 LYS H 1 9 THR H 0.000 . 2.560 2.003 1.927 2.043 . 0 0 "[ . 1 . 2 ]" 1
94 1 10 ASP H 1 11 ARG H 0.000 . 3.340 2.967 2.888 3.023 . 0 0 "[ . 1 . 2 ]" 1
95 1 11 ARG H 1 12 ASP H 0.000 . 2.890 2.830 2.776 2.877 . 0 0 "[ . 1 . 2 ]" 1
96 1 12 ASP H 1 13 CYS H 0.000 . 2.910 2.337 2.299 2.394 . 0 0 "[ . 1 . 2 ]" 1
97 1 13 CYS H 1 14 VAL H 0.000 . 2.920 2.752 2.714 2.809 . 0 0 "[ . 1 . 2 ]" 1
98 1 14 VAL H 1 15 MET H 0.000 . 3.320 2.808 2.789 2.839 . 0 0 "[ . 1 . 2 ]" 1
99 1 14 VAL H 1 16 CYS H 0.000 . 4.410 4.310 4.272 4.417 0.007 19 0 "[ . 1 . 2 ]" 1
100 1 15 MET H 1 16 CYS H 0.000 . 3.000 2.690 2.662 2.747 . 0 0 "[ . 1 . 2 ]" 1
101 1 16 CYS H 1 17 GLY H 0.000 . 3.020 2.445 2.429 2.474 . 0 0 "[ . 1 . 2 ]" 1
102 1 17 GLY H 1 18 LEU H 0.000 . 5.120 4.365 4.349 4.374 . 0 0 "[ . 1 . 2 ]" 1
103 1 18 LEU H 1 19 GLY H 0.000 . 3.760 3.880 3.867 3.896 0.136 11 0 "[ . 1 . 2 ]" 1
104 1 19 GLY H 1 20 ILE H 0.000 . 3.190 2.882 2.842 2.912 . 0 0 "[ . 1 . 2 ]" 1
105 1 20 ILE H 1 21 SER H 0.000 . 4.920 4.503 4.377 4.532 . 0 0 "[ . 1 . 2 ]" 1
106 1 23 LYS H 1 26 TYR H 0.000 . 3.440 2.962 2.860 3.044 . 0 0 "[ . 1 . 2 ]" 1
107 1 23 LYS H 1 28 GLN QE 0.000 . 4.590 3.921 3.175 4.295 . 0 0 "[ . 1 . 2 ]" 1
108 1 24 ASN H 1 25 GLY H 0.000 . 3.600 3.752 3.746 3.761 0.161 9 0 "[ . 1 . 2 ]" 1
109 1 25 GLY H 1 26 TYR H 0.000 . 2.960 2.522 2.492 2.582 . 0 0 "[ . 1 . 2 ]" 1
110 1 26 TYR QD 1 27 CYS H 0.000 . 4.530 3.376 3.314 3.512 . 0 0 "[ . 1 . 2 ]" 1
111 1 29 GLY H 1 30 CYS H 0.000 . 3.440 3.477 3.460 3.496 0.056 4 0 "[ . 1 . 2 ]" 1
112 1 30 CYS H 1 31 THR H 0.000 . 3.900 3.956 3.923 4.093 0.193 19 0 "[ . 1 . 2 ]" 1
113 1 11 ARG HA 1 14 VAL HB 0.000 . 3.970 3.398 3.023 3.755 . 0 0 "[ . 1 . 2 ]" 1
114 1 11 ARG HA 1 14 VAL QG 0.000 . 3.640 3.674 3.665 3.688 0.048 9 0 "[ . 1 . 2 ]" 1
115 1 3 TYR QB 1 5 VAL QG 0.000 . 4.030 4.129 4.073 4.165 0.135 11 0 "[ . 1 . 2 ]" 1
116 1 5 VAL H 1 26 TYR QB 0.000 . 4.570 4.597 4.584 4.610 0.040 15 0 "[ . 1 . 2 ]" 1
117 1 5 VAL QG 1 27 CYS H 0.000 . 4.880 3.817 3.517 3.969 . 0 0 "[ . 1 . 2 ]" 1
118 1 5 VAL HB 1 27 CYS H 0.000 . 4.000 3.570 3.529 3.628 . 0 0 "[ . 1 . 2 ]" 1
119 1 5 VAL QG 1 30 CYS QB 0.000 . 4.280 4.156 3.402 4.256 . 0 0 "[ . 1 . 2 ]" 1
120 1 7 CYS QB 1 9 THR H 0.000 . 3.350 3.039 2.671 3.134 . 0 0 "[ . 1 . 2 ]" 1
121 1 7 CYS H 1 26 TYR HA 0.000 . 3.680 2.792 2.688 2.882 . 0 0 "[ . 1 . 2 ]" 1
122 1 8 LYS QB 1 9 THR H 0.000 . 3.220 2.480 2.382 2.801 . 0 0 "[ . 1 . 2 ]" 1
123 1 8 LYS H 1 12 ASP QB 0.000 . 3.420 1.990 1.936 2.106 . 0 0 "[ . 1 . 2 ]" 1
124 1 9 THR H 1 12 ASP QB 0.000 . 3.300 1.896 1.768 1.985 . 0 0 "[ . 1 . 2 ]" 1
125 1 10 ASP HA 1 12 ASP H 0.000 . 4.590 3.799 3.726 3.862 . 0 0 "[ . 1 . 2 ]" 1
126 1 10 ASP HA 1 22 CYS H 0.000 . 3.150 3.072 2.953 3.177 0.027 19 0 "[ . 1 . 2 ]" 1
127 1 10 ASP HA 1 13 CYS H 0.000 . 4.390 4.243 4.149 4.317 . 0 0 "[ . 1 . 2 ]" 1
128 1 11 ARG HA 1 13 CYS H 0.000 . 4.090 3.721 3.601 3.823 . 0 0 "[ . 1 . 2 ]" 1
129 1 11 ARG HA 1 14 VAL H 0.000 . 4.420 3.709 3.582 3.846 . 0 0 "[ . 1 . 2 ]" 1
130 1 13 CYS H 1 14 VAL QG 0.000 . 5.000 4.599 4.420 4.677 . 0 0 "[ . 1 . 2 ]" 1
131 1 13 CYS HA 1 16 CYS H 0.000 . 4.560 3.871 3.796 4.052 . 0 0 "[ . 1 . 2 ]" 1
132 1 13 CYS QB 1 20 ILE HB 0.000 . 3.400 1.822 1.728 1.858 . 0 0 "[ . 1 . 2 ]" 1
133 1 13 CYS HB3 1 20 ILE MG 0.000 . 3.720 2.676 2.614 2.827 . 0 0 "[ . 1 . 2 ]" 1
134 1 13 CYS HB2 1 20 ILE MG 0.000 . 3.720 3.702 3.621 3.745 0.025 19 0 "[ . 1 . 2 ]" 1
135 1 14 VAL HA 1 16 CYS H 0.000 . 4.110 3.659 3.619 3.816 . 0 0 "[ . 1 . 2 ]" 1
136 1 14 VAL QG 1 16 CYS H 0.000 . 5.490 3.979 3.904 4.058 . 0 0 "[ . 1 . 2 ]" 1
137 1 14 VAL HA 1 17 GLY H 0.000 . 4.240 2.959 2.888 3.108 . 0 0 "[ . 1 . 2 ]" 1
138 1 16 CYS QB 1 20 ILE HB 0.000 . 3.750 3.813 3.768 3.825 0.075 18 0 "[ . 1 . 2 ]" 1
139 1 16 CYS QB 1 20 ILE QG 0.000 . 3.080 1.999 1.921 2.224 . 0 0 "[ . 1 . 2 ]" 1
140 1 16 CYS HB3 1 20 ILE MG 0.000 . 4.140 2.239 2.139 2.412 . 0 0 "[ . 1 . 2 ]" 1
141 1 16 CYS HB2 1 20 ILE MG 0.000 . 4.140 3.121 2.352 3.376 . 0 0 "[ . 1 . 2 ]" 1
142 1 16 CYS QB 1 20 ILE MD 0.000 . 5.000 2.654 2.584 2.694 . 0 0 "[ . 1 . 2 ]" 1
143 1 16 CYS QB 1 30 CYS H 0.000 . 4.310 3.991 3.907 4.365 0.055 19 0 "[ . 1 . 2 ]" 1
144 1 18 LEU HA 1 20 ILE H 0.000 . 5.110 5.137 5.111 5.153 0.043 5 0 "[ . 1 . 2 ]" 1
145 1 18 LEU HA 1 31 THR MG 0.000 . 4.690 4.722 4.707 4.730 0.040 3 0 "[ . 1 . 2 ]" 1
146 1 20 ILE MG 1 28 GLN H 0.000 . 4.300 2.831 2.673 2.942 . 0 0 "[ . 1 . 2 ]" 1
147 1 20 ILE MG 1 30 CYS H 0.000 . 5.590 3.016 2.786 3.933 . 0 0 "[ . 1 . 2 ]" 1
148 1 22 CYS QB 1 28 GLN QE 0.000 . 4.700 4.568 4.240 4.652 . 0 0 "[ . 1 . 2 ]" 1
149 1 23 LYS H 1 28 GLN QG 0.000 . 4.000 3.044 2.834 3.417 . 0 0 "[ . 1 . 2 ]" 1
150 1 26 TYR QB 1 27 CYS H 0.000 . 3.690 1.937 1.887 2.011 . 0 0 "[ . 1 . 2 ]" 1
151 1 2 PRO QB 1 3 TYR H 0.000 . 4.340 4.000 3.929 4.009 . 0 0 "[ . 1 . 2 ]" 1
152 1 5 VAL H 1 6 ASN H 0.000 . 4.170 4.153 3.979 4.205 0.035 1 0 "[ . 1 . 2 ]" 1
153 1 5 VAL H 1 26 TYR QD 0.000 . 4.400 4.400 4.388 4.425 0.025 21 0 "[ . 1 . 2 ]" 1
154 1 6 ASN H 1 26 TYR QD 0.000 . 5.400 3.671 3.576 3.845 . 0 0 "[ . 1 . 2 ]" 1
155 1 6 ASN H 1 26 TYR QE 0.000 . 4.930 4.502 4.328 4.869 . 0 0 "[ . 1 . 2 ]" 1
156 1 6 ASN H 1 27 CYS H 0.000 . 5.260 5.056 4.983 5.111 . 0 0 "[ . 1 . 2 ]" 1
157 1 7 CYS H 1 26 TYR H 0.000 . 5.100 4.259 4.034 4.448 . 0 0 "[ . 1 . 2 ]" 1
158 1 7 CYS H 1 26 TYR QD 0.000 . 5.350 3.998 3.918 4.138 . 0 0 "[ . 1 . 2 ]" 1
159 1 7 CYS H 1 26 TYR QE 0.000 . 5.090 5.143 5.101 5.175 0.085 19 0 "[ . 1 . 2 ]" 1
160 1 7 CYS H 1 27 CYS H 0.000 . 5.100 5.057 4.991 5.093 . 0 0 "[ . 1 . 2 ]" 1
161 1 8 LYS H 1 9 THR MG 0.000 . 5.490 4.665 3.898 5.523 0.033 7 0 "[ . 1 . 2 ]" 1
162 1 8 LYS QG 1 9 THR H 0.000 . 5.100 3.879 3.193 4.385 . 0 0 "[ . 1 . 2 ]" 1
163 1 8 LYS H 1 12 ASP H 0.000 . 5.090 4.523 4.460 4.719 . 0 0 "[ . 1 . 2 ]" 1
164 1 10 ASP H 1 12 ASP H 0.000 . 5.400 3.931 3.894 3.963 . 0 0 "[ . 1 . 2 ]" 1
165 1 12 ASP H 1 20 ILE QG 0.000 . 5.200 5.362 5.349 5.385 0.185 13 0 "[ . 1 . 2 ]" 1
166 1 13 CYS H 1 15 MET H 0.000 . 5.100 4.966 4.915 5.039 . 0 0 "[ . 1 . 2 ]" 1
167 1 13 CYS H 1 20 ILE MG 0.000 . 6.040 4.995 4.923 5.156 . 0 0 "[ . 1 . 2 ]" 1
168 1 15 MET H 1 17 GLY H 0.000 . 4.850 4.349 4.325 4.399 . 0 0 "[ . 1 . 2 ]" 1
169 1 16 CYS H 1 20 ILE MG 0.000 . 5.590 4.327 4.054 4.596 . 0 0 "[ . 1 . 2 ]" 1
170 1 18 LEU H 1 20 ILE MD 0.000 . 6.110 3.067 3.020 3.110 . 0 0 "[ . 1 . 2 ]" 1
171 1 20 ILE MD 1 30 CYS H 0.000 . 5.810 4.374 4.174 5.719 . 0 0 "[ . 1 . 2 ]" 1
172 1 23 LYS H 1 24 ASN H 0.000 . 4.910 4.232 4.187 4.280 . 0 0 "[ . 1 . 2 ]" 1
173 1 23 LYS H 1 25 GLY H 0.000 . 4.310 4.343 4.300 4.371 0.061 18 0 "[ . 1 . 2 ]" 1
174 1 24 ASN QB 1 26 TYR QD 0.000 . 3.720 3.727 3.636 3.793 0.073 18 0 "[ . 1 . 2 ]" 1
175 1 24 ASN H 1 26 TYR H 0.000 . 4.950 3.854 3.822 3.897 . 0 0 "[ . 1 . 2 ]" 1
176 1 13 CYS HA 1 15 MET H 0.000 . 4.550 3.251 3.192 3.320 . 0 0 "[ . 1 . 2 ]" 1
177 1 23 LYS HA 1 25 GLY H 0.000 . 5.050 4.399 4.351 4.452 . 0 0 "[ . 1 . 2 ]" 1
178 1 5 VAL HB 1 28 GLN H 0.000 . 5.800 5.830 5.817 5.854 0.054 4 0 "[ . 1 . 2 ]" 1
179 1 5 VAL HB 1 16 CYS H 0.000 . 4.900 4.944 4.934 4.968 0.068 4 0 "[ . 1 . 2 ]" 1
180 1 10 ASP H 1 22 CYS QB 0.000 . 4.220 4.103 3.807 4.212 . 0 0 "[ . 1 . 2 ]" 1
181 1 17 GLY H 1 20 ILE HB 0.000 . 4.770 4.796 4.747 4.809 0.039 18 0 "[ . 1 . 2 ]" 1
182 1 17 GLY H 1 20 ILE QG 0.000 . 4.230 2.277 2.226 2.296 . 0 0 "[ . 1 . 2 ]" 1
183 1 18 LEU H 1 20 ILE QG 0.000 . 4.860 4.894 4.862 4.916 0.056 19 0 "[ . 1 . 2 ]" 1
184 1 9 THR HA 1 10 ASP H 0.000 . 4.400 2.654 2.632 2.671 . 0 0 "[ . 1 . 2 ]" 1
185 1 7 CYS HB3 1 12 ASP H 0.000 . 4.500 4.568 4.554 4.580 0.080 21 0 "[ . 1 . 2 ]" 1
186 1 7 CYS HB2 1 12 ASP H 0.000 . 4.570 3.716 3.638 3.761 . 0 0 "[ . 1 . 2 ]" 1
187 1 11 ARG QD 1 12 ASP H 0.000 . 5.330 4.752 3.394 5.337 0.007 2 0 "[ . 1 . 2 ]" 1
188 1 12 ASP HA 1 14 VAL H 0.000 . 5.040 3.445 3.402 3.487 . 0 0 "[ . 1 . 2 ]" 1
189 1 13 CYS QB 1 14 VAL H 0.000 . 4.400 3.728 3.693 3.751 . 0 0 "[ . 1 . 2 ]" 1
190 1 23 LYS QB 1 28 GLN QE 0.000 . 5.620 3.390 2.538 3.722 . 0 0 "[ . 1 . 2 ]" 1
191 1 23 LYS QD 1 28 GLN QE 0.000 . 6.000 4.566 2.066 5.755 . 0 0 "[ . 1 . 2 ]" 1
192 1 20 ILE HA 1 20 ILE MD 0.000 . 3.460 2.155 2.132 2.178 . 0 0 "[ . 1 . 2 ]" 1
193 1 20 ILE HA 1 20 ILE QG 0.000 . 3.700 3.279 3.271 3.283 . 0 0 "[ . 1 . 2 ]" 1
194 1 2 PRO QD 1 29 GLY QA 0.000 . 3.250 3.258 3.218 3.292 0.042 14 0 "[ . 1 . 2 ]" 1
195 1 7 CYS HA 1 8 LYS H 0.000 . 3.910 2.459 2.363 2.496 . 0 0 "[ . 1 . 2 ]" 1
196 1 7 CYS QB 1 8 LYS H 0.000 . 3.530 2.106 2.038 2.300 . 0 0 "[ . 1 . 2 ]" 1
197 1 10 ASP HA 1 21 SER HA 0.000 . 4.230 3.157 2.987 3.400 . 0 0 "[ . 1 . 2 ]" 1
198 1 10 ASP HA 1 22 CYS QB 0.000 . 3.210 2.983 2.693 3.108 . 0 0 "[ . 1 . 2 ]" 1
199 1 11 ARG HA 1 11 ARG QD 0.000 . 4.260 3.702 1.995 4.270 0.010 19 0 "[ . 1 . 2 ]" 1
200 1 11 ARG QG 1 12 ASP H 0.000 . 5.290 3.916 2.961 4.910 . 0 0 "[ . 1 . 2 ]" 1
201 1 14 VAL HA 1 20 ILE MG 0.000 . 5.780 5.139 4.964 5.567 . 0 0 "[ . 1 . 2 ]" 1
202 1 15 MET H 1 15 MET QB 0.000 . 3.180 2.322 2.052 2.703 . 0 0 "[ . 1 . 2 ]" 1
203 1 14 VAL HB 1 15 MET H 0.000 . 4.030 3.931 3.807 4.059 0.029 9 0 "[ . 1 . 2 ]" 1
204 1 16 CYS QB 1 31 THR H 0.000 . 6.000 4.296 2.719 4.510 . 0 0 "[ . 1 . 2 ]" 1
205 1 22 CYS HA 1 23 LYS H 0.000 . 3.350 2.122 2.105 2.137 . 0 0 "[ . 1 . 2 ]" 1
206 1 22 CYS HA 1 28 GLN H 0.000 . 5.890 3.342 3.144 3.554 . 0 0 "[ . 1 . 2 ]" 1
207 1 23 LYS QB 1 28 GLN QG 0.000 . 4.250 1.931 1.725 2.874 . 0 0 "[ . 1 . 2 ]" 1
208 1 23 LYS QG 1 28 GLN QG 0.000 . 3.970 3.283 2.036 3.797 . 0 0 "[ . 1 . 2 ]" 1
209 1 23 LYS QD 1 28 GLN QG 0.000 . 4.090 2.796 1.725 4.108 0.018 5 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 19
_Distance_constraint_stats_list.Viol_count 153
_Distance_constraint_stats_list.Viol_total 121.906
_Distance_constraint_stats_list.Viol_max 0.084
_Distance_constraint_stats_list.Viol_rms 0.0241
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0145
_Distance_constraint_stats_list.Viol_average_violations_only 0.0379
_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 5 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 CYS 0.768 0.060 17 0 "[ . 1 . 2 ]"
1 9 THR 0.609 0.034 6 0 "[ . 1 . 2 ]"
1 10 ASP 0.366 0.042 1 0 "[ . 1 . 2 ]"
1 11 ARG 1.366 0.072 20 0 "[ . 1 . 2 ]"
1 12 ASP 0.609 0.034 6 0 "[ . 1 . 2 ]"
1 13 CYS 0.366 0.042 1 0 "[ . 1 . 2 ]"
1 14 VAL 1.366 0.072 20 0 "[ . 1 . 2 ]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 LYS 2.696 0.084 16 0 "[ . 1 . 2 ]"
1 25 GLY 0.768 0.060 17 0 "[ . 1 . 2 ]"
1 26 TYR 2.696 0.084 16 0 "[ . 1 . 2 ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 GLN 0.000 0.000 . 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 11 ARG O 1 14 VAL H 1.800 . 2.400 2.461 2.443 2.472 0.072 20 0 "[ . 1 . 2 ]" 2
2 1 11 ARG O 1 14 VAL N 2.700 2.400 3.300 3.300 3.282 3.314 0.014 16 0 "[ . 1 . 2 ]" 2
3 1 10 ASP O 1 13 CYS H 1.800 . 2.400 2.385 2.357 2.406 0.006 3 0 "[ . 1 . 2 ]" 2
4 1 10 ASP O 1 13 CYS N 2.700 2.400 3.300 3.315 3.280 3.342 0.042 1 0 "[ . 1 . 2 ]" 2
5 1 9 THR O 1 12 ASP H 1.800 . 2.400 2.426 2.407 2.434 0.034 6 0 "[ . 1 . 2 ]" 2
6 1 9 THR O 1 12 ASP N 2.700 2.400 3.300 3.292 3.266 3.306 0.006 17 0 "[ . 1 . 2 ]" 2
7 1 23 LYS H 1 26 TYR O 1.800 . 2.400 1.664 1.609 1.751 . 0 0 "[ . 1 . 2 ]" 2
8 1 23 LYS N 1 26 TYR O 2.700 2.400 3.300 2.584 2.540 2.672 . 0 0 "[ . 1 . 2 ]" 2
9 1 23 LYS O 1 26 TYR H 1.800 . 2.400 2.468 2.446 2.484 0.084 16 0 "[ . 1 . 2 ]" 2
10 1 23 LYS O 1 26 TYR N 2.700 2.400 3.300 3.360 3.338 3.372 0.072 14 0 "[ . 1 . 2 ]" 2
11 1 5 VAL O 1 27 CYS H 1.800 . 2.400 2.047 1.980 2.121 . 0 0 "[ . 1 . 2 ]" 2
12 1 5 VAL O 1 27 CYS N 2.700 2.400 3.300 2.670 2.639 2.715 . 0 0 "[ . 1 . 2 ]" 2
13 1 21 SER O 1 28 GLN H 1.800 . 2.400 1.994 1.827 2.202 . 0 0 "[ . 1 . 2 ]" 2
14 1 21 SER O 1 28 GLN N 2.700 2.400 3.300 2.832 2.711 2.984 . 0 0 "[ . 1 . 2 ]" 2
15 1 7 CYS H 1 25 GLY O 1.800 . 2.400 2.386 2.343 2.404 0.004 17 0 "[ . 1 . 2 ]" 2
16 1 7 CYS N 1 25 GLY O 2.700 2.400 3.300 3.336 3.302 3.360 0.060 17 0 "[ . 1 . 2 ]" 2
17 1 13 CYS O 1 16 CYS H 1.800 . 2.400 1.760 1.736 1.806 . 0 0 "[ . 1 . 2 ]" 2
18 1 13 CYS O 1 16 CYS N 2.700 2.400 3.300 2.702 2.678 2.761 . 0 0 "[ . 1 . 2 ]" 2
19 1 9 THR H 1 12 ASP OD1 1.800 . 2.400 2.227 2.028 2.415 0.015 1 0 "[ . 1 . 2 ]" 2
stop_
save_
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