NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
373470 |
1du9   |
4585 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1du9
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 194
_Distance_constraint_stats_list.Viol_count 1228
_Distance_constraint_stats_list.Viol_total 4770.289
_Distance_constraint_stats_list.Viol_max 6.019
_Distance_constraint_stats_list.Viol_rms 0.3192
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0393
_Distance_constraint_stats_list.Viol_average_violations_only 0.1554
_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 VAL 0.056 0.012 1 0 "[ . 1 . 2 .]"
1 2 GLY 0.115 0.015 1 0 "[ . 1 . 2 .]"
1 3 CYS 0.067 0.022 18 0 "[ . 1 . 2 .]"
1 4 GLU 4.588 0.270 15 0 "[ . 1 . 2 .]"
1 5 GLU 5.494 0.270 15 0 "[ . 1 . 2 .]"
1 6 CYS 48.665 2.983 23 22 "[*****-* ******* * ****+**]"
1 7 PRO 5.796 0.136 23 0 "[ . 1 . 2 .]"
1 8 MET 99.631 6.019 12 25 [***********+***-*********]
1 9 HIS 1.956 0.122 23 0 "[ . 1 . 2 .]"
1 10 CYS 0.166 0.052 5 0 "[ . 1 . 2 .]"
1 11 LYS 99.506 6.019 12 25 [***********+***-*********]
1 12 GLY 1.086 0.054 24 0 "[ . 1 . 2 .]"
1 13 LYS 4.808 0.218 24 0 "[ . 1 . 2 .]"
1 14 ASN 6.179 0.118 24 0 "[ . 1 . 2 .]"
1 15 ALA 4.691 0.098 12 0 "[ . 1 . 2 .]"
1 16 LYS 1.924 0.080 17 0 "[ . 1 . 2 .]"
1 17 PRO 1.318 0.080 17 0 "[ . 1 . 2 .]"
1 18 THR 47.588 2.983 23 22 "[*****-* ******* * ****+**]"
1 19 CYS 2.766 0.455 18 0 "[ . 1 . 2 .]"
1 20 ASP 4.764 0.102 14 0 "[ . 1 . 2 .]"
1 21 ASP 0.396 0.023 21 0 "[ . 1 . 2 .]"
1 22 GLY 4.771 0.205 16 0 "[ . 1 . 2 .]"
1 23 VAL 0.583 0.046 16 0 "[ . 1 . 2 .]"
1 24 CYS 0.286 0.046 16 0 "[ . 1 . 2 .]"
1 25 ASN 2.945 0.070 11 0 "[ . 1 . 2 .]"
1 26 CYS 1.435 0.059 2 0 "[ . 1 . 2 .]"
1 27 ASN 2.691 0.114 12 0 "[ . 1 . 2 .]"
1 28 VAL 2.382 0.114 12 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 1 VAL HA 1 1 VAL QG 0.000 . 3.200 2.159 2.011 2.285 . 0 0 "[ . 1 . 2 .]" 1
2 1 1 VAL HA 1 2 GLY H 0.000 . 2.450 2.322 2.150 2.451 0.001 18 0 "[ . 1 . 2 .]" 1
3 1 1 VAL HB 1 2 GLY H 0.000 . 3.300 2.868 2.267 3.312 0.012 1 0 "[ . 1 . 2 .]" 1
4 1 1 VAL MG1 1 9 HIS HD2 0.000 . 5.500 3.543 1.905 5.442 . 0 0 "[ . 1 . 2 .]" 1
5 1 1 VAL MG2 1 9 HIS HD2 0.000 . 5.500 4.107 2.336 5.498 . 0 0 "[ . 1 . 2 .]" 1
6 1 2 GLY H 1 2 GLY QA 0.000 . 2.450 2.337 2.197 2.465 0.015 1 0 "[ . 1 . 2 .]" 1
7 1 2 GLY QA 1 3 CYS H 0.000 . 2.500 2.214 2.109 2.283 . 0 0 "[ . 1 . 2 .]" 1
8 1 3 CYS H 1 3 CYS QB 0.000 . 2.550 2.251 2.043 2.524 . 0 0 "[ . 1 . 2 .]" 1
9 1 3 CYS H 1 3 CYS HB3 0.000 . 3.500 3.148 2.650 3.522 0.022 18 0 "[ . 1 . 2 .]" 1
10 1 3 CYS H 1 3 CYS HB2 0.000 . 3.500 2.351 2.064 2.999 . 0 0 "[ . 1 . 2 .]" 1
11 1 3 CYS H 1 4 GLU H 0.000 . 2.930 2.293 1.980 2.674 . 0 0 "[ . 1 . 2 .]" 1
12 1 3 CYS HA 1 3 CYS HB2 0.000 . 3.010 2.792 2.505 2.996 . 0 0 "[ . 1 . 2 .]" 1
13 1 3 CYS HA 1 3 CYS QB 0.000 . 2.700 2.491 2.391 2.541 . 0 0 "[ . 1 . 2 .]" 1
14 1 3 CYS HA 1 6 CYS QB 0.000 . 4.000 3.444 2.021 4.008 0.008 25 0 "[ . 1 . 2 .]" 1
15 1 3 CYS HB2 1 4 GLU H 0.000 . 3.840 3.490 3.101 3.846 0.006 16 0 "[ . 1 . 2 .]" 1
16 1 3 CYS HB3 1 4 GLU H 0.000 . 3.840 3.234 2.585 3.812 . 0 0 "[ . 1 . 2 .]" 1
17 1 4 GLU H 1 4 GLU QB 0.000 . 2.770 2.316 2.213 2.770 . 0 0 "[ . 1 . 2 .]" 1
18 1 4 GLU H 1 4 GLU QG 0.000 . 3.980 3.229 1.911 3.987 0.007 9 0 "[ . 1 . 2 .]" 1
19 1 4 GLU H 1 5 GLU H 0.000 . 2.950 2.473 2.326 2.641 . 0 0 "[ . 1 . 2 .]" 1
20 1 4 GLU HA 1 4 GLU QB 0.000 . 2.540 2.422 2.158 2.491 . 0 0 "[ . 1 . 2 .]" 1
21 1 4 GLU HA 1 4 GLU QG 0.000 . 3.470 2.355 2.090 3.274 . 0 0 "[ . 1 . 2 .]" 1
22 1 4 GLU HA 1 5 GLU H 0.000 . 3.090 3.203 3.193 3.360 0.270 15 0 "[ . 1 . 2 .]" 1
23 1 4 GLU QB 1 5 GLU H 0.000 . 3.340 3.409 3.386 3.417 0.077 15 0 "[ . 1 . 2 .]" 1
24 1 4 GLU QB 1 5 GLU QG 0.000 . 4.500 3.306 3.105 3.660 . 0 0 "[ . 1 . 2 .]" 1
25 1 5 GLU H 1 5 GLU HA 0.000 . 2.900 2.932 2.917 2.937 0.037 22 0 "[ . 1 . 2 .]" 1
26 1 5 GLU H 1 5 GLU HB2 0.000 . 3.110 2.536 2.353 2.698 . 0 0 "[ . 1 . 2 .]" 1
27 1 5 GLU H 1 5 GLU HB3 0.000 . 3.760 3.693 3.584 3.766 0.006 23 0 "[ . 1 . 2 .]" 1
28 1 5 GLU H 1 5 GLU QG 0.000 . 3.460 3.228 2.819 3.460 . 0 0 "[ . 1 . 2 .]" 1
29 1 5 GLU H 1 6 CYS H 0.000 . 3.040 2.269 1.941 2.554 . 0 0 "[ . 1 . 2 .]" 1
30 1 5 GLU HA 1 5 GLU HB2 0.000 . 3.000 3.003 2.970 3.017 0.017 23 0 "[ . 1 . 2 .]" 1
31 1 5 GLU HA 1 5 GLU HB3 0.000 . 2.750 2.572 2.442 2.671 . 0 0 "[ . 1 . 2 .]" 1
32 1 5 GLU HA 1 5 GLU QG 0.000 . 3.020 2.402 2.147 2.735 . 0 0 "[ . 1 . 2 .]" 1
33 1 5 GLU HA 1 7 PRO QD 0.000 . 4.200 3.068 2.827 3.317 . 0 0 "[ . 1 . 2 .]" 1
34 1 5 GLU HA 1 8 MET QB 0.000 . 5.000 3.512 2.622 4.000 . 0 0 "[ . 1 . 2 .]" 1
35 1 5 GLU HB3 1 5 GLU QG 0.000 . 2.680 2.381 2.130 2.524 . 0 0 "[ . 1 . 2 .]" 1
36 1 5 GLU HB2 1 5 GLU QG 0.000 . 2.650 2.253 2.129 2.509 . 0 0 "[ . 1 . 2 .]" 1
37 1 6 CYS H 1 6 CYS QB 0.000 . 2.500 2.203 2.069 2.540 0.040 17 0 "[ . 1 . 2 .]" 1
38 1 6 CYS H 1 7 PRO HD3 0.000 . 3.500 2.448 2.174 2.849 . 0 0 "[ . 1 . 2 .]" 1
39 1 6 CYS H 1 7 PRO HD2 0.000 . 3.500 2.046 1.933 2.389 . 0 0 "[ . 1 . 2 .]" 1
40 1 6 CYS HA 1 7 PRO HD2 0.000 . 3.800 3.862 3.825 3.883 0.083 17 0 "[ . 1 . 2 .]" 1
41 1 6 CYS HA 1 7 PRO HD3 0.000 . 3.800 3.840 3.813 3.873 0.073 16 0 "[ . 1 . 2 .]" 1
42 1 6 CYS HA 1 7 PRO QD 0.000 . 3.300 3.430 3.427 3.436 0.136 23 0 "[ . 1 . 2 .]" 1
43 1 6 CYS HA 1 9 HIS HB2 0.000 . 4.500 3.505 2.413 4.622 0.122 23 0 "[ . 1 . 2 .]" 1
44 1 6 CYS HA 1 9 HIS HB3 0.000 . 4.500 4.082 3.125 4.516 0.016 6 0 "[ . 1 . 2 .]" 1
45 1 6 CYS HA 1 24 CYS QB 0.000 . 5.000 4.182 2.836 5.006 0.006 17 0 "[ . 1 . 2 .]" 1
46 1 6 CYS QB 1 7 PRO HD3 0.000 . 3.260 1.935 1.854 2.058 . 0 0 "[ . 1 . 2 .]" 1
47 1 6 CYS QB 1 7 PRO HD2 0.000 . 3.260 3.029 2.865 3.264 0.004 22 0 "[ . 1 . 2 .]" 1
48 1 6 CYS QB 1 17 PRO QB 0.000 . 5.000 2.134 1.750 3.184 . 0 0 "[ . 1 . 2 .]" 1
49 1 8 MET H 1 8 MET QB 0.000 . 3.000 2.329 2.124 2.986 . 0 0 "[ . 1 . 2 .]" 1
50 1 8 MET H 1 8 MET ME 0.000 . 5.500 4.258 2.898 5.196 . 0 0 "[ . 1 . 2 .]" 1
51 1 8 MET H 1 9 HIS H 0.000 . 2.830 2.343 1.958 2.697 . 0 0 "[ . 1 . 2 .]" 1
52 1 8 MET HA 1 8 MET QB 0.000 . 2.500 2.448 2.350 2.501 0.001 18 0 "[ . 1 . 2 .]" 1
53 1 8 MET HA 1 8 MET HG2 0.000 . 4.160 2.869 2.114 3.612 . 0 0 "[ . 1 . 2 .]" 1
54 1 8 MET HA 1 8 MET HG3 0.000 . 4.160 2.772 2.099 3.756 . 0 0 "[ . 1 . 2 .]" 1
55 1 8 MET QB 1 9 HIS H 0.000 . 3.100 2.718 2.386 2.893 . 0 0 "[ . 1 . 2 .]" 1
56 1 8 MET ME 1 9 HIS H 0.000 . 5.000 4.609 3.654 5.002 0.002 13 0 "[ . 1 . 2 .]" 1
57 1 8 MET QB 1 9 HIS HD2 0.000 . 5.000 4.908 4.381 5.085 0.085 23 0 "[ . 1 . 2 .]" 1
58 1 9 HIS H 1 9 HIS QB 0.000 . 2.500 2.271 2.051 2.523 0.023 14 0 "[ . 1 . 2 .]" 1
59 1 9 HIS H 1 9 HIS HD2 0.000 . 4.240 3.904 3.498 4.249 0.009 6 0 "[ . 1 . 2 .]" 1
60 1 9 HIS HB2 1 9 HIS HD2 0.000 . 3.550 3.035 2.692 3.632 0.082 19 0 "[ . 1 . 2 .]" 1
61 1 9 HIS HB3 1 9 HIS HD2 0.000 . 3.550 3.217 2.633 3.567 0.017 6 0 "[ . 1 . 2 .]" 1
62 1 9 HIS HD2 1 24 CYS QB 0.000 . 5.500 4.746 2.913 5.515 0.015 17 0 "[ . 1 . 2 .]" 1
63 1 10 CYS H 1 10 CYS HB3 0.000 . 4.000 3.335 2.673 4.052 0.052 5 0 "[ . 1 . 2 .]" 1
64 1 10 CYS H 1 10 CYS HB2 0.000 . 4.000 2.690 2.087 3.589 . 0 0 "[ . 1 . 2 .]" 1
65 1 10 CYS HA 1 10 CYS QB 0.000 . 2.600 2.481 2.180 2.538 . 0 0 "[ . 1 . 2 .]" 1
66 1 10 CYS HA 1 26 CYS QB 0.000 . 5.000 4.625 4.203 5.015 0.015 17 0 "[ . 1 . 2 .]" 1
67 1 10 CYS QB 1 15 ALA MB 0.000 . 4.000 3.784 3.150 4.015 0.015 14 0 "[ . 1 . 2 .]" 1
68 1 10 CYS QB 1 17 PRO QB 0.000 . 5.000 3.186 2.091 4.206 . 0 0 "[ . 1 . 2 .]" 1
69 1 8 MET HA 1 11 LYS H 0.000 . 2.870 6.839 4.799 8.889 6.019 12 25 [***********+***-*********] 1
70 1 11 LYS H 1 11 LYS QB 0.000 . 3.560 2.627 2.189 3.379 . 0 0 "[ . 1 . 2 .]" 1
71 1 11 LYS HA 1 11 LYS QB 0.000 . 2.420 2.337 2.172 2.478 0.058 11 0 "[ . 1 . 2 .]" 1
72 1 11 LYS HA 1 12 GLY H 0.000 . 2.400 2.271 2.138 2.420 0.020 15 0 "[ . 1 . 2 .]" 1
73 1 11 LYS QB 1 12 GLY H 0.000 . 3.380 3.007 2.392 3.397 0.017 16 0 "[ . 1 . 2 .]" 1
74 1 11 LYS QG 1 12 GLY H 0.000 . 5.000 3.815 1.910 4.619 . 0 0 "[ . 1 . 2 .]" 1
75 1 12 GLY H 1 12 GLY QA 0.000 . 2.400 2.410 2.260 2.454 0.054 24 0 "[ . 1 . 2 .]" 1
76 1 12 GLY H 1 13 LYS H 0.000 . 3.300 3.139 2.564 3.343 0.043 14 0 "[ . 1 . 2 .]" 1
77 1 12 GLY QA 1 13 LYS H 0.000 . 2.600 2.341 2.129 2.642 0.042 25 0 "[ . 1 . 2 .]" 1
78 1 12 GLY QA 1 14 ASN H 0.000 . 5.000 3.603 2.873 4.185 . 0 0 "[ . 1 . 2 .]" 1
79 1 13 LYS H 1 13 LYS HA 0.000 . 2.800 2.804 2.268 2.917 0.117 7 0 "[ . 1 . 2 .]" 1
80 1 13 LYS H 1 13 LYS QB 0.000 . 2.760 2.680 2.228 2.978 0.218 24 0 "[ . 1 . 2 .]" 1
81 1 13 LYS H 1 13 LYS HB2 0.000 . 3.600 2.902 2.396 3.451 . 0 0 "[ . 1 . 2 .]" 1
82 1 13 LYS H 1 13 LYS HB3 0.000 . 3.600 3.336 2.646 3.669 0.069 25 0 "[ . 1 . 2 .]" 1
83 1 13 LYS H 1 13 LYS QG 0.000 . 4.500 3.881 2.108 4.425 . 0 0 "[ . 1 . 2 .]" 1
84 1 13 LYS H 1 14 ASN H 0.000 . 2.520 2.057 1.668 2.637 0.117 25 0 "[ . 1 . 2 .]" 1
85 1 13 LYS HA 1 13 LYS QG 0.000 . 3.500 2.381 2.064 2.877 . 0 0 "[ . 1 . 2 .]" 1
86 1 13 LYS HA 1 15 ALA H 0.000 . 4.100 4.151 4.076 4.192 0.092 22 0 "[ . 1 . 2 .]" 1
87 1 13 LYS QB 1 14 ASN H 0.000 . 2.940 2.835 2.207 3.058 0.118 24 0 "[ . 1 . 2 .]" 1
88 1 14 ASN H 1 14 ASN HA 0.000 . 2.800 2.905 2.888 2.917 0.117 14 0 "[ . 1 . 2 .]" 1
89 1 14 ASN H 1 14 ASN QB 0.000 . 2.800 2.593 2.461 2.861 0.061 3 0 "[ . 1 . 2 .]" 1
90 1 14 ASN H 1 15 ALA H 0.000 . 2.790 2.359 2.109 2.576 . 0 0 "[ . 1 . 2 .]" 1
91 1 14 ASN H 1 15 ALA HA 0.000 . 4.500 4.567 4.532 4.598 0.098 12 0 "[ . 1 . 2 .]" 1
92 1 14 ASN H 1 15 ALA MB 0.000 . 5.500 3.374 3.238 3.520 . 0 0 "[ . 1 . 2 .]" 1
93 1 14 ASN HA 1 14 ASN HB3 0.000 . 3.010 2.766 2.519 3.013 0.003 14 0 "[ . 1 . 2 .]" 1
94 1 14 ASN HA 1 14 ASN HB2 0.000 . 3.010 2.819 2.365 3.014 0.004 1 0 "[ . 1 . 2 .]" 1
95 1 14 ASN HA 1 14 ASN QB 0.000 . 2.600 2.462 2.180 2.534 . 0 0 "[ . 1 . 2 .]" 1
96 1 14 ASN HA 1 15 ALA H 0.000 . 2.810 2.847 2.814 2.874 0.064 22 0 "[ . 1 . 2 .]" 1
97 1 14 ASN QB 1 14 ASN HD21 0.000 . 3.100 2.262 2.091 2.577 . 0 0 "[ . 1 . 2 .]" 1
98 1 14 ASN QB 1 14 ASN HD22 0.000 . 3.730 3.278 3.213 3.413 . 0 0 "[ . 1 . 2 .]" 1
99 1 15 ALA H 1 15 ALA HA 0.000 . 2.930 2.896 2.780 2.942 0.012 21 0 "[ . 1 . 2 .]" 1
100 1 15 ALA H 1 15 ALA MB 0.000 . 3.000 2.597 2.321 2.931 . 0 0 "[ . 1 . 2 .]" 1
101 1 15 ALA H 1 16 LYS H 0.000 . 4.000 4.016 4.003 4.035 0.035 3 0 "[ . 1 . 2 .]" 1
102 1 15 ALA HA 1 16 LYS H 0.000 . 2.300 2.175 2.150 2.204 . 0 0 "[ . 1 . 2 .]" 1
103 1 15 ALA HA 1 28 VAL QG 0.000 . 4.000 3.592 3.194 3.961 . 0 0 "[ . 1 . 2 .]" 1
104 1 15 ALA MB 1 16 LYS H 0.000 . 3.500 3.351 3.050 3.507 0.007 19 0 "[ . 1 . 2 .]" 1
105 1 15 ALA MB 1 17 PRO QD 0.000 . 4.500 4.503 4.426 4.526 0.026 17 0 "[ . 1 . 2 .]" 1
106 1 15 ALA MB 1 26 CYS QB 0.000 . 4.500 2.509 1.940 3.101 . 0 0 "[ . 1 . 2 .]" 1
107 1 15 ALA MB 1 27 ASN H 0.000 . 5.000 3.658 2.933 4.287 . 0 0 "[ . 1 . 2 .]" 1
108 1 15 ALA MB 1 28 VAL HA 0.000 . 5.000 3.551 2.534 4.183 . 0 0 "[ . 1 . 2 .]" 1
109 1 15 ALA MB 1 28 VAL QG 0.000 . 4.500 4.142 3.663 4.502 0.002 20 0 "[ . 1 . 2 .]" 1
110 1 16 LYS H 1 16 LYS HB2 0.000 . 3.130 2.966 2.808 3.115 . 0 0 "[ . 1 . 2 .]" 1
111 1 16 LYS H 1 16 LYS HB3 0.000 . 2.770 2.413 2.322 2.549 . 0 0 "[ . 1 . 2 .]" 1
112 1 16 LYS H 1 16 LYS QG 0.000 . 4.000 3.956 3.885 4.025 0.025 15 0 "[ . 1 . 2 .]" 1
113 1 16 LYS H 1 17 PRO QD 0.000 . 4.500 4.321 4.264 4.338 . 0 0 "[ . 1 . 2 .]" 1
114 1 16 LYS H 1 27 ASN H 0.000 . 3.360 3.330 3.107 3.373 0.013 17 0 "[ . 1 . 2 .]" 1
115 1 16 LYS H 1 27 ASN QB 0.000 . 4.500 4.453 4.006 4.523 0.023 21 0 "[ . 1 . 2 .]" 1
116 1 16 LYS H 1 28 VAL HA 0.000 . 5.040 3.085 2.313 4.586 . 0 0 "[ . 1 . 2 .]" 1
117 1 16 LYS HA 1 16 LYS HB2 0.000 . 2.900 2.383 2.341 2.418 . 0 0 "[ . 1 . 2 .]" 1
118 1 16 LYS HA 1 16 LYS HB3 0.000 . 3.000 3.013 3.003 3.018 0.018 20 0 "[ . 1 . 2 .]" 1
119 1 16 LYS HA 1 16 LYS HG2 0.000 . 3.990 3.449 2.642 3.901 . 0 0 "[ . 1 . 2 .]" 1
120 1 16 LYS HA 1 16 LYS HG3 0.000 . 3.990 2.754 2.618 3.267 . 0 0 "[ . 1 . 2 .]" 1
121 1 16 LYS HA 1 17 PRO QG 0.000 . 4.770 3.872 3.630 3.911 . 0 0 "[ . 1 . 2 .]" 1
122 1 16 LYS HA 1 17 PRO QD 0.000 . 2.400 1.962 1.733 2.002 . 0 0 "[ . 1 . 2 .]" 1
123 1 16 LYS HB2 1 17 PRO QD 0.000 . 3.510 3.544 3.529 3.590 0.080 17 0 "[ . 1 . 2 .]" 1
124 1 16 LYS HB3 1 17 PRO QD 0.000 . 4.140 4.017 3.923 4.108 . 0 0 "[ . 1 . 2 .]" 1
125 1 17 PRO HA 1 18 THR H 0.000 . 2.900 2.201 2.150 2.256 . 0 0 "[ . 1 . 2 .]" 1
126 1 17 PRO QB 1 17 PRO QD 0.000 . 3.300 2.796 2.766 2.862 . 0 0 "[ . 1 . 2 .]" 1
127 1 17 PRO HB2 1 18 THR H 0.000 . 3.800 3.242 2.989 3.813 0.013 11 0 "[ . 1 . 2 .]" 1
128 1 17 PRO HB3 1 18 THR H 0.000 . 3.800 3.785 3.529 3.829 0.029 22 0 "[ . 1 . 2 .]" 1
129 1 18 THR H 1 18 THR HA 0.000 . 2.960 2.929 2.881 2.941 . 0 0 "[ . 1 . 2 .]" 1
130 1 18 THR H 1 18 THR HB 0.000 . 3.320 3.151 2.788 3.375 0.055 10 0 "[ . 1 . 2 .]" 1
131 1 18 THR H 1 18 THR MG 0.000 . 3.800 2.850 2.328 3.698 . 0 0 "[ . 1 . 2 .]" 1
132 1 18 THR H 1 25 ASN H 0.000 . 3.230 2.507 2.171 3.067 . 0 0 "[ . 1 . 2 .]" 1
133 1 18 THR HA 1 18 THR HB 0.000 . 2.600 2.619 2.493 2.787 0.187 24 0 "[ . 1 . 2 .]" 1
134 1 18 THR HA 1 18 THR MG 0.000 . 3.000 2.845 2.115 3.181 0.181 2 0 "[ . 1 . 2 .]" 1
135 1 18 THR HA 1 19 CYS H 0.000 . 2.300 2.247 2.144 2.309 0.009 13 0 "[ . 1 . 2 .]" 1
136 1 18 THR HA 1 19 CYS HA 0.000 . 5.060 4.370 4.348 4.398 . 0 0 "[ . 1 . 2 .]" 1
137 1 6 CYS QB 1 18 THR HA 0.000 . 4.000 5.669 3.776 6.983 2.983 23 22 "[*****-* ******* * ****+**]" 1
138 1 18 THR MG 1 19 CYS H 0.000 . 3.500 3.326 2.819 3.521 0.021 16 0 "[ . 1 . 2 .]" 1
139 1 18 THR MG 1 19 CYS HA 0.000 . 5.000 4.233 3.639 5.058 0.058 24 0 "[ . 1 . 2 .]" 1
140 1 18 THR MG 1 27 ASN H 0.000 . 5.000 4.696 4.012 5.010 0.010 15 0 "[ . 1 . 2 .]" 1
141 1 18 THR MG 1 27 ASN HD21 0.000 . 5.000 3.477 2.656 4.985 . 0 0 "[ . 1 . 2 .]" 1
142 1 18 THR MG 1 27 ASN HD22 0.000 . 5.000 4.090 2.953 5.003 0.003 22 0 "[ . 1 . 2 .]" 1
143 1 19 CYS H 1 19 CYS QB 0.000 . 2.340 2.384 2.258 2.795 0.455 18 0 "[ . 1 . 2 .]" 1
144 1 19 CYS HA 1 19 CYS QB 0.000 . 2.450 2.437 2.175 2.529 0.079 25 0 "[ . 1 . 2 .]" 1
145 1 19 CYS HA 1 20 ASP H 0.000 . 2.330 2.151 2.136 2.284 . 0 0 "[ . 1 . 2 .]" 1
146 1 19 CYS HA 1 24 CYS HA 0.000 . 2.620 2.583 2.180 2.638 0.018 17 0 "[ . 1 . 2 .]" 1
147 1 20 ASP H 1 20 ASP HA 0.000 . 2.820 2.919 2.910 2.922 0.102 14 0 "[ . 1 . 2 .]" 1
148 1 20 ASP H 1 20 ASP HB2 0.000 . 2.810 2.835 2.826 2.865 0.055 18 0 "[ . 1 . 2 .]" 1
149 1 20 ASP H 1 20 ASP HB3 0.000 . 2.900 2.927 2.919 2.954 0.054 18 0 "[ . 1 . 2 .]" 1
150 1 20 ASP H 1 21 ASP H 0.000 . 4.000 3.976 3.828 4.006 0.006 22 0 "[ . 1 . 2 .]" 1
151 1 20 ASP H 1 22 GLY H 0.000 . 4.000 4.021 4.012 4.028 0.028 21 0 "[ . 1 . 2 .]" 1
152 1 20 ASP H 1 23 VAL H 0.000 . 2.980 2.662 2.425 2.811 . 0 0 "[ . 1 . 2 .]" 1
153 1 20 ASP H 1 23 VAL HB 0.000 . 3.450 3.331 2.675 3.462 0.012 12 0 "[ . 1 . 2 .]" 1
154 1 20 ASP H 1 24 CYS HA 0.000 . 4.320 3.550 3.234 3.736 . 0 0 "[ . 1 . 2 .]" 1
155 1 20 ASP HA 1 20 ASP HB2 0.000 . 2.740 2.625 2.623 2.629 . 0 0 "[ . 1 . 2 .]" 1
156 1 20 ASP HA 1 20 ASP HB3 0.000 . 2.970 2.985 2.981 2.986 0.016 9 0 "[ . 1 . 2 .]" 1
157 1 20 ASP HA 1 21 ASP H 0.000 . 2.500 2.183 2.171 2.221 . 0 0 "[ . 1 . 2 .]" 1
158 1 21 ASP H 1 21 ASP HA 0.000 . 2.310 2.280 2.278 2.285 . 0 0 "[ . 1 . 2 .]" 1
159 1 21 ASP H 1 21 ASP HB2 0.000 . 3.570 3.316 3.208 3.572 0.002 2 0 "[ . 1 . 2 .]" 1
160 1 21 ASP H 1 22 GLY H 0.000 . 3.050 2.899 2.876 3.020 . 0 0 "[ . 1 . 2 .]" 1
161 1 21 ASP HA 1 21 ASP HB3 0.000 . 2.810 2.614 2.435 2.675 . 0 0 "[ . 1 . 2 .]" 1
162 1 21 ASP HA 1 22 GLY H 0.000 . 2.630 2.644 2.594 2.653 0.023 21 0 "[ . 1 . 2 .]" 1
163 1 21 ASP HB2 1 23 VAL H 0.000 . 5.000 4.059 3.872 4.286 . 0 0 "[ . 1 . 2 .]" 1
164 1 22 GLY H 1 22 GLY HA3 0.000 . 2.650 2.804 2.797 2.855 0.205 16 0 "[ . 1 . 2 .]" 1
165 1 22 GLY H 1 23 VAL H 0.000 . 2.670 2.633 2.539 2.679 0.009 16 0 "[ . 1 . 2 .]" 1
166 1 22 GLY HA2 1 23 VAL H 0.000 . 3.370 3.136 3.102 3.374 0.004 16 0 "[ . 1 . 2 .]" 1
167 1 22 GLY HA3 1 23 VAL QG 0.000 . 4.000 3.703 3.574 3.807 . 0 0 "[ . 1 . 2 .]" 1
168 1 23 VAL H 1 23 VAL HB 0.000 . 2.650 2.666 2.627 2.678 0.028 8 0 "[ . 1 . 2 .]" 1
169 1 23 VAL H 1 23 VAL QG 0.000 . 3.500 2.523 2.196 2.672 . 0 0 "[ . 1 . 2 .]" 1
170 1 23 VAL HA 1 24 CYS H 0.000 . 2.300 2.191 2.166 2.346 0.046 16 0 "[ . 1 . 2 .]" 1
171 1 23 VAL QG 1 25 ASN HD22 0.000 . 5.000 3.968 3.010 5.005 0.005 25 0 "[ . 1 . 2 .]" 1
172 1 24 CYS H 1 24 CYS QB 0.000 . 2.700 2.197 2.058 2.458 . 0 0 "[ . 1 . 2 .]" 1
173 1 24 CYS HA 1 25 ASN H 0.000 . 2.800 2.222 2.163 2.336 . 0 0 "[ . 1 . 2 .]" 1
174 1 25 ASN H 1 25 ASN QB 0.000 . 3.400 2.895 2.789 3.345 . 0 0 "[ . 1 . 2 .]" 1
175 1 25 ASN H 1 26 CYS H 0.000 . 4.000 4.036 4.008 4.059 0.059 2 0 "[ . 1 . 2 .]" 1
176 1 25 ASN HA 1 25 ASN HB2 0.000 . 2.800 2.790 2.459 2.870 0.070 11 0 "[ . 1 . 2 .]" 1
177 1 25 ASN HA 1 25 ASN HB3 0.000 . 2.800 2.736 2.336 2.831 0.031 2 0 "[ . 1 . 2 .]" 1
178 1 25 ASN HA 1 26 CYS H 0.000 . 2.310 2.134 2.127 2.143 . 0 0 "[ . 1 . 2 .]" 1
179 1 25 ASN HB2 1 25 ASN HD21 0.000 . 3.550 2.599 2.117 3.542 . 0 0 "[ . 1 . 2 .]" 1
180 1 25 ASN HB3 1 25 ASN HD21 0.000 . 3.550 2.907 2.127 3.531 . 0 0 "[ . 1 . 2 .]" 1
181 1 25 ASN QB 1 25 ASN HD21 0.000 . 2.920 2.212 2.091 2.655 . 0 0 "[ . 1 . 2 .]" 1
182 1 25 ASN QB 1 25 ASN HD22 0.000 . 3.530 3.267 3.213 3.437 . 0 0 "[ . 1 . 2 .]" 1
183 1 25 ASN QB 1 26 CYS H 0.000 . 3.440 3.422 3.190 3.475 0.035 17 0 "[ . 1 . 2 .]" 1
184 1 26 CYS H 1 26 CYS HB2 0.000 . 4.000 3.271 2.135 3.802 . 0 0 "[ . 1 . 2 .]" 1
185 1 26 CYS HA 1 27 ASN H 0.000 . 3.000 2.238 2.142 2.438 . 0 0 "[ . 1 . 2 .]" 1
186 1 26 CYS HA 1 26 CYS HB3 0.000 . 2.800 2.441 2.351 2.734 . 0 0 "[ . 1 . 2 .]" 1
187 1 26 CYS HB2 1 27 ASN H 0.000 . 3.900 3.344 2.749 3.917 0.017 15 0 "[ . 1 . 2 .]" 1
188 1 27 ASN H 1 27 ASN QB 0.000 . 2.800 2.582 2.418 2.779 . 0 0 "[ . 1 . 2 .]" 1
189 1 27 ASN H 1 28 VAL H 0.000 . 3.210 2.828 2.519 3.061 . 0 0 "[ . 1 . 2 .]" 1
190 1 27 ASN HA 1 28 VAL H 0.000 . 3.410 3.505 3.481 3.524 0.114 12 0 "[ . 1 . 2 .]" 1
191 1 27 ASN QB 1 28 VAL H 0.000 . 3.290 1.946 1.894 2.035 . 0 0 "[ . 1 . 2 .]" 1
192 1 27 ASN QB 1 27 ASN HD22 0.000 . 3.340 3.244 3.214 3.320 . 0 0 "[ . 1 . 2 .]" 1
193 1 28 VAL H 1 28 VAL HB 0.000 . 3.400 3.045 2.694 3.406 0.006 10 0 "[ . 1 . 2 .]" 1
194 1 28 VAL H 1 28 VAL QG 0.000 . 4.000 2.574 2.113 2.869 . 0 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 73
_Distance_constraint_stats_list.Viol_total 12.998
_Distance_constraint_stats_list.Viol_max 0.033
_Distance_constraint_stats_list.Viol_rms 0.0050
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0071
_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 18 THR 0.170 0.033 18 0 "[ . 1 . 2 .]"
1 20 ASP 0.350 0.017 18 0 "[ . 1 . 2 .]"
1 23 VAL 0.350 0.017 18 0 "[ . 1 . 2 .]"
1 25 ASN 0.170 0.033 18 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 18 THR H 1 25 ASN O 1.800 . 2.000 1.995 1.783 2.033 0.033 18 0 "[ . 1 . 2 .]" 2
2 1 18 THR N 1 25 ASN O 2.700 2.700 3.000 2.805 2.696 2.913 0.004 14 0 "[ . 1 . 2 .]" 2
3 1 20 ASP H 1 23 VAL O 1.800 . 2.100 2.076 1.786 2.108 0.014 16 0 "[ . 1 . 2 .]" 2
4 1 20 ASP N 1 23 VAL O 2.700 2.700 3.100 2.988 2.698 3.040 0.002 16 0 "[ . 1 . 2 .]" 2
5 1 20 ASP O 1 23 VAL H 1.800 . 2.000 2.010 2.006 2.017 0.017 18 0 "[ . 1 . 2 .]" 2
6 1 20 ASP O 1 23 VAL N 2.700 2.700 3.000 2.780 2.734 2.889 . 0 0 "[ . 1 . 2 .]" 2
stop_
save_
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