NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388077 |
1mvi   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mvi
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 208
_Distance_constraint_stats_list.Viol_count 380
_Distance_constraint_stats_list.Viol_total 465.508
_Distance_constraint_stats_list.Viol_max 1.143
_Distance_constraint_stats_list.Viol_rms 0.0753
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.0817
_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 CYS 0.166 0.024 9 0 "[ . 1 .]"
1 2 LYS 0.243 0.024 9 0 "[ . 1 .]"
1 3 GLY 16.521 1.143 13 15 [****-*******+**]
1 4 LYS 15.969 1.143 13 15 [****-*******+**]
1 5 GLY 0.136 0.026 5 0 "[ . 1 .]"
1 6 ALA 0.751 0.086 1 0 "[ . 1 .]"
1 7 LYS 0.583 0.045 12 0 "[ . 1 .]"
1 8 CYS 0.670 0.065 2 0 "[ . 1 .]"
1 9 SER 1.378 0.114 14 0 "[ . 1 .]"
1 10 ARG 0.649 0.114 14 0 "[ . 1 .]"
1 11 LEU 0.518 0.059 2 0 "[ . 1 .]"
1 12 MET 0.611 0.080 14 0 "[ . 1 .]"
1 13 TYR 1.345 0.080 14 0 "[ . 1 .]"
1 14 ASP 2.949 0.204 4 0 "[ . 1 .]"
1 15 CYS 1.377 0.087 12 0 "[ . 1 .]"
1 16 CYS 2.514 0.085 1 0 "[ . 1 .]"
1 17 THR 2.322 0.085 1 0 "[ . 1 .]"
1 18 GLY 1.218 0.080 2 0 "[ . 1 .]"
1 19 SER 1.290 0.072 1 0 "[ . 1 .]"
1 20 CYS 2.208 0.085 12 0 "[ . 1 .]"
1 21 ARG 0.001 0.001 14 0 "[ . 1 .]"
1 22 SER 2.030 0.107 14 0 "[ . 1 .]"
1 23 GLY 1.128 0.107 14 0 "[ . 1 .]"
1 24 LYS 0.253 0.037 6 0 "[ . 1 .]"
1 25 CYS 1.548 0.086 1 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 CYS HA 1 14 ASP HB2 0.000 . 6.000 5.050 3.838 6.015 0.015 12 0 "[ . 1 .]" 1
2 1 1 CYS HA 1 14 ASP HB3 0.000 . 6.000 4.895 4.573 5.473 . 0 0 "[ . 1 .]" 1
3 1 2 LYS H 1 15 CYS HA 0.000 . 2.700 2.370 2.123 2.533 . 0 0 "[ . 1 .]" 1
4 1 2 LYS H 1 14 ASP HA 0.000 . 6.000 4.587 4.415 4.830 . 0 0 "[ . 1 .]" 1
5 1 1 CYS HA 1 2 LYS H 0.000 . 2.700 2.672 2.615 2.724 0.024 9 0 "[ . 1 .]" 1
6 1 2 LYS H 1 16 CYS HA 0.000 . 5.000 3.866 3.656 4.019 . 0 0 "[ . 1 .]" 1
7 1 1 CYS HB2 1 2 LYS H 0.000 . 3.500 2.029 1.948 2.180 . 0 0 "[ . 1 .]" 1
8 1 1 CYS HB3 1 2 LYS H 0.000 . 3.500 3.499 3.473 3.518 0.018 14 0 "[ . 1 .]" 1
9 1 2 LYS H 1 2 LYS HG2 0.000 . 5.000 4.086 3.437 4.521 . 0 0 "[ . 1 .]" 1
10 1 2 LYS H 1 2 LYS HG3 0.000 . 5.000 3.892 3.429 4.416 . 0 0 "[ . 1 .]" 1
11 1 2 LYS H 1 15 CYS H 0.000 . 5.000 4.276 4.120 4.464 . 0 0 "[ . 1 .]" 1
12 1 2 LYS HA 1 2 LYS QE 0.000 . 6.000 3.940 2.375 4.844 . 0 0 "[ . 1 .]" 1
13 1 2 LYS HA 1 6 ALA MB 0.000 . 5.000 3.405 3.055 3.685 . 0 0 "[ . 1 .]" 1
14 1 2 LYS HA 1 3 GLY H 0.000 . 2.700 2.116 2.068 2.182 . 0 0 "[ . 1 .]" 1
15 1 2 LYS QB 1 3 GLY H 0.000 . 4.500 3.041 2.687 3.418 . 0 0 "[ . 1 .]" 1
16 1 2 LYS QG 1 3 GLY H 0.000 . 4.500 3.646 3.234 4.055 . 0 0 "[ . 1 .]" 1
17 1 3 GLY H 1 6 ALA H 0.000 . 6.000 4.906 4.743 5.010 . 0 0 "[ . 1 .]" 1
18 1 3 GLY HA2 1 4 LYS H 0.000 . 3.500 2.448 2.304 2.628 . 0 0 "[ . 1 .]" 1
19 1 4 LYS H 1 4 LYS QD 0.000 . 4.500 3.409 1.887 4.047 . 0 0 "[ . 1 .]" 1
20 1 3 GLY H 1 4 LYS H 0.000 . 3.500 4.562 4.458 4.643 1.143 13 15 [****-*******+**] 1
21 1 4 LYS HA 1 5 GLY H 0.000 . 2.700 2.134 2.060 2.188 . 0 0 "[ . 1 .]" 1
22 1 5 GLY H 1 25 CYS HB2 0.000 . 5.000 2.495 1.873 3.103 . 0 0 "[ . 1 .]" 1
23 1 5 GLY H 1 25 CYS HB3 0.000 . 5.000 3.255 2.722 3.703 . 0 0 "[ . 1 .]" 1
24 1 4 LYS QB 1 5 GLY H 0.000 . 6.000 3.240 2.880 3.718 . 0 0 "[ . 1 .]" 1
25 1 4 LYS QD 1 5 GLY H 0.000 . 6.000 4.891 3.313 5.366 . 0 0 "[ . 1 .]" 1
26 1 4 LYS QG 1 5 GLY H 0.000 . 6.000 4.042 2.699 4.546 . 0 0 "[ . 1 .]" 1
27 1 5 GLY H 1 25 CYS H 0.000 . 3.500 3.370 3.019 3.522 0.022 8 0 "[ . 1 .]" 1
28 1 4 LYS H 1 5 GLY H 0.000 . 5.000 4.490 4.132 4.632 . 0 0 "[ . 1 .]" 1
29 1 5 GLY H 1 6 ALA H 0.000 . 2.700 2.345 1.556 2.726 0.026 5 0 "[ . 1 .]" 1
30 1 5 GLY HA2 1 24 LYS QD 0.000 . 6.000 3.440 2.461 4.408 . 0 0 "[ . 1 .]" 1
31 1 5 GLY HA3 1 24 LYS QD 0.000 . 6.000 4.485 3.668 5.330 . 0 0 "[ . 1 .]" 1
32 1 5 GLY QA 1 24 LYS QB 0.000 . 8.000 3.614 2.735 4.892 . 0 0 "[ . 1 .]" 1
33 1 5 GLY HA2 1 6 ALA H 0.000 . 3.500 3.117 3.003 3.183 . 0 0 "[ . 1 .]" 1
34 1 5 GLY HA3 1 6 ALA H 0.000 . 3.500 3.401 3.350 3.430 . 0 0 "[ . 1 .]" 1
35 1 4 LYS HA 1 6 ALA H 0.000 . 5.000 3.405 3.318 3.571 . 0 0 "[ . 1 .]" 1
36 1 6 ALA H 1 25 CYS HB2 0.000 . 5.000 1.858 1.740 2.031 . 0 0 "[ . 1 .]" 1
37 1 6 ALA H 1 25 CYS HB3 0.000 . 5.000 3.448 3.231 3.735 . 0 0 "[ . 1 .]" 1
38 1 4 LYS H 1 6 ALA H 0.000 . 5.000 4.828 4.617 5.016 0.016 1 0 "[ . 1 .]" 1
39 1 7 LYS H 1 24 LYS HA 0.000 . 6.000 5.156 4.933 5.332 . 0 0 "[ . 1 .]" 1
40 1 6 ALA HA 1 7 LYS H 0.000 . 2.700 2.308 2.223 2.381 . 0 0 "[ . 1 .]" 1
41 1 7 LYS H 1 7 LYS QB 0.000 . 3.700 2.293 2.079 2.765 . 0 0 "[ . 1 .]" 1
42 1 7 LYS H 1 7 LYS QD 0.000 . 6.000 3.531 1.853 4.504 . 0 0 "[ . 1 .]" 1
43 1 6 ALA H 1 7 LYS H 0.000 . 5.000 4.587 4.543 4.651 . 0 0 "[ . 1 .]" 1
44 1 7 LYS H 1 8 CYS H 0.000 . 5.000 4.044 3.891 4.321 . 0 0 "[ . 1 .]" 1
45 1 7 LYS HA 1 24 LYS QG 0.000 . 6.000 4.521 3.876 5.269 . 0 0 "[ . 1 .]" 1
46 1 8 CYS H 1 24 LYS HA 0.000 . 3.500 2.997 2.803 3.289 . 0 0 "[ . 1 .]" 1
47 1 7 LYS HA 1 8 CYS H 0.000 . 2.700 2.248 2.130 2.351 . 0 0 "[ . 1 .]" 1
48 1 8 CYS H 1 23 GLY QA 0.000 . 7.000 3.183 2.587 3.508 . 0 0 "[ . 1 .]" 1
49 1 8 CYS H 1 8 CYS HB3 0.000 . 3.500 2.370 2.290 2.538 . 0 0 "[ . 1 .]" 1
50 1 7 LYS QB 1 8 CYS H 0.000 . 4.500 3.887 3.623 4.056 . 0 0 "[ . 1 .]" 1
51 1 7 LYS QD 1 8 CYS H 0.000 . 6.000 4.724 3.901 5.349 . 0 0 "[ . 1 .]" 1
52 1 7 LYS QG 1 8 CYS H 0.000 . 6.000 4.140 3.681 4.668 . 0 0 "[ . 1 .]" 1
53 1 8 CYS H 1 24 LYS H 0.000 . 5.000 4.125 3.877 4.253 . 0 0 "[ . 1 .]" 1
54 1 8 CYS HA 1 8 CYS HB2 0.000 . 2.700 2.268 2.247 2.291 . 0 0 "[ . 1 .]" 1
55 1 8 CYS HA 1 25 CYS QB 0.000 . 6.000 5.405 5.375 5.428 . 0 0 "[ . 1 .]" 1
56 1 8 CYS HA 1 20 CYS HB2 0.000 . 6.000 4.988 4.826 5.121 . 0 0 "[ . 1 .]" 1
57 1 8 CYS HA 1 9 SER H 0.000 . 3.500 2.767 2.588 2.895 . 0 0 "[ . 1 .]" 1
58 1 8 CYS HB2 1 9 SER H 0.000 . 3.500 2.215 2.065 2.364 . 0 0 "[ . 1 .]" 1
59 1 8 CYS HB3 1 9 SER H 0.000 . 3.500 3.545 3.521 3.565 0.065 2 0 "[ . 1 .]" 1
60 1 8 CYS H 1 9 SER H 0.000 . 5.000 4.389 4.339 4.416 . 0 0 "[ . 1 .]" 1
61 1 9 SER H 1 12 MET H 0.000 . 5.000 4.104 3.715 4.689 . 0 0 "[ . 1 .]" 1
62 1 9 SER H 1 10 ARG H 0.000 . 5.000 4.186 3.960 4.304 . 0 0 "[ . 1 .]" 1
63 1 9 SER HB2 1 10 ARG H 0.000 . 3.500 3.412 3.199 3.614 0.114 14 0 "[ . 1 .]" 1
64 1 9 SER HB3 1 10 ARG H 0.000 . 3.500 3.437 3.062 3.583 0.083 6 0 "[ . 1 .]" 1
65 1 10 ARG H 1 10 ARG QB 0.000 . 3.500 2.462 2.113 2.779 . 0 0 "[ . 1 .]" 1
66 1 10 ARG H 1 10 ARG QG 0.000 . 3.500 2.288 1.969 3.156 . 0 0 "[ . 1 .]" 1
67 1 10 ARG HA 1 10 ARG QD 0.000 . 5.000 3.988 2.676 4.342 . 0 0 "[ . 1 .]" 1
68 1 16 CYS HB2 1 17 THR HB 0.000 . 5.000 4.167 3.662 4.443 . 0 0 "[ . 1 .]" 1
69 1 9 SER HA 1 11 LEU H 0.000 . 6.000 3.815 3.463 4.171 . 0 0 "[ . 1 .]" 1
70 1 9 SER HB2 1 11 LEU H 0.000 . 6.000 2.730 2.474 4.190 . 0 0 "[ . 1 .]" 1
71 1 9 SER HB3 1 11 LEU H 0.000 . 6.000 3.572 3.195 3.805 . 0 0 "[ . 1 .]" 1
72 1 10 ARG QB 1 11 LEU H 0.000 . 4.500 3.081 2.598 3.659 . 0 0 "[ . 1 .]" 1
73 1 10 ARG H 1 11 LEU H 0.000 . 3.500 2.544 2.393 2.670 . 0 0 "[ . 1 .]" 1
74 1 11 LEU HA 1 12 MET H 0.000 . 5.000 3.281 3.055 3.449 . 0 0 "[ . 1 .]" 1
75 1 12 MET H 1 12 MET HG3 0.000 . 5.000 3.927 2.562 4.932 . 0 0 "[ . 1 .]" 1
76 1 12 MET H 1 12 MET HG2 0.000 . 5.000 3.823 2.674 4.791 . 0 0 "[ . 1 .]" 1
77 1 11 LEU H 1 12 MET H 0.000 . 3.500 2.330 2.116 2.642 . 0 0 "[ . 1 .]" 1
78 1 12 MET H 1 13 TYR H 0.000 . 3.500 3.221 2.192 3.580 0.080 14 0 "[ . 1 .]" 1
79 1 9 SER HB2 1 12 MET HG2 0.000 . 6.000 4.196 2.135 5.322 . 0 0 "[ . 1 .]" 1
80 1 9 SER HB2 1 12 MET HG3 0.000 . 6.000 3.831 2.448 4.911 . 0 0 "[ . 1 .]" 1
81 1 9 SER HB3 1 12 MET HG2 0.000 . 6.000 5.353 3.331 6.019 0.019 15 0 "[ . 1 .]" 1
82 1 9 SER HB3 1 12 MET HG3 0.000 . 6.000 4.829 2.430 6.020 0.020 10 0 "[ . 1 .]" 1
83 1 9 SER HB2 1 12 MET QB 0.000 . 7.000 2.756 2.107 4.484 . 0 0 "[ . 1 .]" 1
84 1 9 SER HB3 1 12 MET QB 0.000 . 7.000 3.802 2.033 5.916 . 0 0 "[ . 1 .]" 1
85 1 12 MET HA 1 13 TYR H 0.000 . 2.700 2.261 2.081 2.738 0.038 7 0 "[ . 1 .]" 1
86 1 11 LEU HA 1 13 TYR H 0.000 . 5.000 4.932 4.460 5.059 0.059 2 0 "[ . 1 .]" 1
87 1 13 TYR H 1 13 TYR HB2 0.000 . 3.500 2.668 2.216 3.257 . 0 0 "[ . 1 .]" 1
88 1 12 MET QG 1 13 TYR H 0.000 . 8.000 4.188 3.598 4.752 . 0 0 "[ . 1 .]" 1
89 1 12 MET QB 1 13 TYR H 0.000 . 4.500 3.824 3.656 4.018 . 0 0 "[ . 1 .]" 1
90 1 11 LEU HA 1 13 TYR QD 0.000 . 7.000 4.874 4.297 5.635 . 0 0 "[ . 1 .]" 1
91 1 11 LEU HA 1 13 TYR QE 0.000 . 8.000 4.124 3.251 4.833 . 0 0 "[ . 1 .]" 1
92 1 11 LEU QB 1 13 TYR QE 0.000 . 9.000 5.689 5.290 6.231 . 0 0 "[ . 1 .]" 1
93 1 13 TYR H 1 13 TYR QD 0.000 . 5.500 2.394 2.007 2.849 . 0 0 "[ . 1 .]" 1
94 1 13 TYR HA 1 14 ASP H 0.000 . 3.500 2.442 2.262 2.530 . 0 0 "[ . 1 .]" 1
95 1 13 TYR H 1 14 ASP H 0.000 . 3.500 3.451 3.153 3.554 0.054 9 0 "[ . 1 .]" 1
96 1 12 MET HA 1 14 ASP H 0.000 . 5.000 4.233 3.699 4.859 . 0 0 "[ . 1 .]" 1
97 1 13 TYR HB2 1 14 ASP H 0.000 . 5.000 4.356 4.270 4.472 . 0 0 "[ . 1 .]" 1
98 1 13 TYR HB3 1 14 ASP H 0.000 . 5.000 4.359 4.218 4.435 . 0 0 "[ . 1 .]" 1
99 1 14 ASP H 1 14 ASP HB2 0.000 . 3.500 2.610 2.067 3.522 0.022 7 0 "[ . 1 .]" 1
100 1 14 ASP H 1 14 ASP HB3 0.000 . 3.500 2.805 1.995 3.458 . 0 0 "[ . 1 .]" 1
101 1 14 ASP HA 1 14 ASP HB2 0.000 . 2.700 2.615 2.247 2.859 0.159 12 0 "[ . 1 .]" 1
102 1 14 ASP HA 1 14 ASP HB3 0.000 . 2.700 2.727 2.337 2.904 0.204 4 0 "[ . 1 .]" 1
103 1 8 CYS HB2 1 14 ASP QB 0.000 . 6.000 4.005 3.086 4.577 . 0 0 "[ . 1 .]" 1
104 1 14 ASP QB 1 20 CYS HB2 0.000 . 6.000 5.309 4.795 5.470 . 0 0 "[ . 1 .]" 1
105 1 14 ASP HA 1 15 CYS H 0.000 . 5.000 3.426 3.386 3.472 . 0 0 "[ . 1 .]" 1
106 1 13 TYR HA 1 15 CYS H 0.000 . 5.000 3.224 3.142 3.266 . 0 0 "[ . 1 .]" 1
107 1 15 CYS H 1 15 CYS HB3 0.000 . 3.500 3.542 3.524 3.567 0.067 12 0 "[ . 1 .]" 1
108 1 14 ASP HB2 1 15 CYS H 0.000 . 5.000 3.775 3.073 4.436 . 0 0 "[ . 1 .]" 1
109 1 14 ASP H 1 15 CYS H 0.000 . 2.700 2.743 2.706 2.787 0.087 12 0 "[ . 1 .]" 1
110 1 1 CYS QB 1 15 CYS HA 0.000 . 6.000 3.561 3.336 3.716 . 0 0 "[ . 1 .]" 1
111 1 15 CYS HA 1 25 CYS HB2 0.000 . 5.000 4.915 4.662 5.038 0.038 1 0 "[ . 1 .]" 1
112 1 15 CYS HA 1 25 CYS HB3 0.000 . 5.000 4.096 3.800 4.250 . 0 0 "[ . 1 .]" 1
113 1 15 CYS HA 1 15 CYS HB3 0.000 . 2.700 2.359 2.326 2.420 . 0 0 "[ . 1 .]" 1
114 1 14 ASP HB2 1 15 CYS HA 0.000 . 6.000 5.158 4.297 5.650 . 0 0 "[ . 1 .]" 1
115 1 14 ASP HB3 1 15 CYS HA 0.000 . 6.000 4.536 3.869 5.737 . 0 0 "[ . 1 .]" 1
116 1 2 LYS HB2 1 15 CYS HA 0.000 . 5.000 2.236 2.100 2.477 . 0 0 "[ . 1 .]" 1
117 1 2 LYS HB3 1 15 CYS HA 0.000 . 5.000 3.109 2.946 3.461 . 0 0 "[ . 1 .]" 1
118 1 15 CYS HB3 1 25 CYS HB2 0.000 . 5.000 4.251 4.130 4.410 . 0 0 "[ . 1 .]" 1
119 1 15 CYS HB3 1 25 CYS HB3 0.000 . 5.000 2.779 2.630 2.941 . 0 0 "[ . 1 .]" 1
120 1 15 CYS HA 1 16 CYS H 0.000 . 3.500 2.153 2.106 2.257 . 0 0 "[ . 1 .]" 1
121 1 15 CYS H 1 16 CYS H 0.000 . 5.000 4.596 4.556 4.656 . 0 0 "[ . 1 .]" 1
122 1 1 CYS HA 1 16 CYS H 0.000 . 7.000 4.897 4.771 4.992 . 0 0 "[ . 1 .]" 1
123 1 2 LYS HA 1 16 CYS H 0.000 . 7.000 4.655 4.587 4.758 . 0 0 "[ . 1 .]" 1
124 1 3 GLY QA 1 16 CYS H 0.000 . 7.000 4.031 3.947 4.188 . 0 0 "[ . 1 .]" 1
125 1 16 CYS H 1 16 CYS HB3 0.000 . 3.500 3.525 3.516 3.530 0.030 9 0 "[ . 1 .]" 1
126 1 16 CYS H 1 16 CYS HB2 0.000 . 3.500 2.526 2.209 2.607 . 0 0 "[ . 1 .]" 1
127 1 15 CYS HB3 1 16 CYS H 0.000 . 3.500 3.050 2.947 3.148 . 0 0 "[ . 1 .]" 1
128 1 15 CYS HB2 1 16 CYS H 0.000 . 5.000 3.827 3.651 3.967 . 0 0 "[ . 1 .]" 1
129 1 1 CYS QB 1 16 CYS H 0.000 . 4.500 2.778 2.655 2.848 . 0 0 "[ . 1 .]" 1
130 1 2 LYS QB 1 16 CYS H 0.000 . 6.000 3.748 3.618 3.986 . 0 0 "[ . 1 .]" 1
131 1 2 LYS H 1 16 CYS H 0.000 . 2.700 2.665 2.537 2.720 0.020 12 0 "[ . 1 .]" 1
132 1 3 GLY H 1 16 CYS H 0.000 . 5.000 5.039 5.017 5.079 0.079 1 0 "[ . 1 .]" 1
133 1 16 CYS H 1 17 THR H 0.000 . 2.700 2.754 2.725 2.785 0.085 1 0 "[ . 1 .]" 1
134 1 1 CYS HA 1 16 CYS HA 0.000 . 5.000 4.587 4.491 4.661 . 0 0 "[ . 1 .]" 1
135 1 16 CYS HA 1 16 CYS HB3 0.000 . 2.700 2.467 2.422 2.696 . 0 0 "[ . 1 .]" 1
136 1 1 CYS QB 1 16 CYS HA 0.000 . 3.700 2.187 2.107 2.263 . 0 0 "[ . 1 .]" 1
137 1 15 CYS HA 1 17 THR H 0.000 . 5.000 4.173 4.036 4.252 . 0 0 "[ . 1 .]" 1
138 1 16 CYS HA 1 17 THR H 0.000 . 5.000 3.467 3.445 3.484 . 0 0 "[ . 1 .]" 1
139 1 17 THR H 1 17 THR HB 0.000 . 3.500 2.851 2.770 3.054 . 0 0 "[ . 1 .]" 1
140 1 16 CYS HB3 1 17 THR H 0.000 . 3.500 3.497 3.194 3.559 0.059 15 0 "[ . 1 .]" 1
141 1 16 CYS HB2 1 17 THR H 0.000 . 2.700 2.425 2.349 2.736 0.036 1 0 "[ . 1 .]" 1
142 1 15 CYS HB3 1 17 THR H 0.000 . 3.500 3.317 3.178 3.445 . 0 0 "[ . 1 .]" 1
143 1 15 CYS HB2 1 17 THR H 0.000 . 5.000 3.671 3.243 3.949 . 0 0 "[ . 1 .]" 1
144 1 17 THR H 1 18 GLY H 0.000 . 3.500 2.804 2.681 2.897 . 0 0 "[ . 1 .]" 1
145 1 17 THR HA 1 19 SER QB 0.000 . 7.000 5.307 5.134 5.418 . 0 0 "[ . 1 .]" 1
146 1 17 THR HA 1 18 GLY H 0.000 . 2.700 2.759 2.741 2.780 0.080 2 0 "[ . 1 .]" 1
147 1 18 GLY H 1 18 GLY HA2 0.000 . 2.700 2.367 2.356 2.380 . 0 0 "[ . 1 .]" 1
148 1 18 GLY H 1 18 GLY HA3 0.000 . 2.700 2.723 2.703 2.743 0.043 1 0 "[ . 1 .]" 1
149 1 17 THR HG1 1 18 GLY H 0.000 . 6.500 4.982 4.424 5.547 . 0 0 "[ . 1 .]" 1
150 1 15 CYS HB2 1 18 GLY H 0.000 . 6.000 2.982 2.816 3.150 . 0 0 "[ . 1 .]" 1
151 1 19 SER H 1 19 SER HB2 0.000 . 2.700 2.062 2.009 2.085 . 0 0 "[ . 1 .]" 1
152 1 19 SER H 1 19 SER HB3 0.000 . 3.500 3.266 3.180 3.298 . 0 0 "[ . 1 .]" 1
153 1 15 CYS HB3 1 19 SER H 0.000 . 7.000 2.550 2.271 2.892 . 0 0 "[ . 1 .]" 1
154 1 15 CYS HB2 1 19 SER H 0.000 . 6.000 1.990 1.712 2.243 . 0 0 "[ . 1 .]" 1
155 1 15 CYS HB3 1 19 SER HA 0.000 . 6.000 4.983 4.809 5.395 . 0 0 "[ . 1 .]" 1
156 1 15 CYS HB2 1 19 SER HA 0.000 . 6.000 4.651 4.391 4.862 . 0 0 "[ . 1 .]" 1
157 1 18 GLY QA 1 19 SER H 0.000 . 4.500 2.614 2.582 2.647 . 0 0 "[ . 1 .]" 1
158 1 18 GLY H 1 19 SER H 0.000 . 3.500 2.966 2.830 3.069 . 0 0 "[ . 1 .]" 1
159 1 19 SER HB2 1 20 CYS H 0.000 . 3.500 3.540 3.525 3.572 0.072 1 0 "[ . 1 .]" 1
160 1 19 SER HB3 1 20 CYS H 0.000 . 3.500 3.546 3.523 3.571 0.071 13 0 "[ . 1 .]" 1
161 1 20 CYS H 1 20 CYS HB2 0.000 . 3.500 2.318 2.213 2.440 . 0 0 "[ . 1 .]" 1
162 1 20 CYS H 1 20 CYS HB3 0.000 . 3.500 2.867 2.685 2.983 . 0 0 "[ . 1 .]" 1
163 1 20 CYS H 1 22 SER H 0.000 . 6.000 6.061 6.045 6.085 0.085 12 0 "[ . 1 .]" 1
164 1 20 CYS H 1 21 ARG H 0.000 . 5.000 4.432 4.320 4.512 . 0 0 "[ . 1 .]" 1
165 1 15 CYS H 1 20 CYS H 0.000 . 5.000 4.086 3.759 4.304 . 0 0 "[ . 1 .]" 1
166 1 19 SER H 1 20 CYS H 0.000 . 5.000 2.462 2.437 2.520 . 0 0 "[ . 1 .]" 1
167 1 20 CYS HA 1 20 CYS HB2 0.000 . 2.700 2.514 2.484 2.565 . 0 0 "[ . 1 .]" 1
168 1 8 CYS HB2 1 20 CYS HA 0.000 . 6.000 3.216 2.987 3.489 . 0 0 "[ . 1 .]" 1
169 1 8 CYS HB3 1 20 CYS HA 0.000 . 6.000 3.043 2.882 3.271 . 0 0 "[ . 1 .]" 1
170 1 20 CYS HA 1 25 CYS QB 0.000 . 7.000 4.024 3.906 4.191 . 0 0 "[ . 1 .]" 1
171 1 21 ARG H 1 25 CYS HA 0.000 . 5.000 3.039 2.808 3.219 . 0 0 "[ . 1 .]" 1
172 1 20 CYS HA 1 21 ARG H 0.000 . 2.700 2.031 2.007 2.052 . 0 0 "[ . 1 .]" 1
173 1 20 CYS HB2 1 21 ARG H 0.000 . 5.000 4.224 4.097 4.366 . 0 0 "[ . 1 .]" 1
174 1 20 CYS HB3 1 21 ARG H 0.000 . 5.000 4.094 3.952 4.189 . 0 0 "[ . 1 .]" 1
175 1 21 ARG H 1 21 ARG HG2 0.000 . 5.000 4.375 2.803 4.807 . 0 0 "[ . 1 .]" 1
176 1 21 ARG H 1 21 ARG HG3 0.000 . 5.000 4.168 2.649 4.690 . 0 0 "[ . 1 .]" 1
177 1 21 ARG H 1 23 GLY H 0.000 . 3.500 2.912 2.791 3.031 . 0 0 "[ . 1 .]" 1
178 1 21 ARG H 1 24 LYS H 0.000 . 2.700 2.583 2.446 2.701 0.001 14 0 "[ . 1 .]" 1
179 1 21 ARG HA 1 22 SER H 0.000 . 2.700 2.368 2.314 2.441 . 0 0 "[ . 1 .]" 1
180 1 22 SER H 1 22 SER HA 0.000 . 2.700 2.320 2.311 2.334 . 0 0 "[ . 1 .]" 1
181 1 21 ARG QB 1 22 SER H 0.000 . 6.000 3.919 3.842 3.965 . 0 0 "[ . 1 .]" 1
182 1 21 ARG HG2 1 22 SER H 0.000 . 8.000 4.697 4.280 5.268 . 0 0 "[ . 1 .]" 1
183 1 21 ARG HG3 1 22 SER H 0.000 . 8.000 4.768 4.201 5.904 . 0 0 "[ . 1 .]" 1
184 1 21 ARG H 1 22 SER H 0.000 . 3.500 3.206 2.915 3.335 . 0 0 "[ . 1 .]" 1
185 1 22 SER H 1 23 GLY H 0.000 . 2.700 2.774 2.751 2.807 0.107 14 0 "[ . 1 .]" 1
186 1 22 SER H 1 24 LYS H 0.000 . 5.000 4.020 3.907 4.081 . 0 0 "[ . 1 .]" 1
187 1 23 GLY H 1 24 LYS H 0.000 . 2.700 2.157 1.976 2.366 . 0 0 "[ . 1 .]" 1
188 1 7 LYS HA 1 24 LYS H 0.000 . 6.000 5.319 5.143 5.482 . 0 0 "[ . 1 .]" 1
189 1 23 GLY HA2 1 24 LYS H 0.000 . 3.500 3.454 3.382 3.515 0.015 14 0 "[ . 1 .]" 1
190 1 22 SER HB2 1 24 LYS H 0.000 . 6.000 5.025 4.640 5.739 . 0 0 "[ . 1 .]" 1
191 1 22 SER HB3 1 24 LYS H 0.000 . 6.000 5.376 4.640 5.743 . 0 0 "[ . 1 .]" 1
192 1 23 GLY HA3 1 24 LYS H 0.000 . 3.500 3.118 2.984 3.206 . 0 0 "[ . 1 .]" 1
193 1 7 LYS HA 1 24 LYS HA 0.000 . 3.500 3.485 3.366 3.537 0.037 6 0 "[ . 1 .]" 1
194 1 24 LYS HA 1 25 CYS H 0.000 . 2.700 2.211 2.169 2.260 . 0 0 "[ . 1 .]" 1
195 1 7 LYS HA 1 25 CYS H 0.000 . 5.000 4.407 4.217 4.555 . 0 0 "[ . 1 .]" 1
196 1 5 GLY HA2 1 25 CYS H 0.000 . 7.000 3.520 2.989 4.012 . 0 0 "[ . 1 .]" 1
197 1 5 GLY HA3 1 25 CYS H 0.000 . 7.000 4.858 4.357 5.306 . 0 0 "[ . 1 .]" 1
198 1 25 CYS H 1 25 CYS HB2 0.000 . 3.500 2.235 2.162 2.336 . 0 0 "[ . 1 .]" 1
199 1 25 CYS H 1 25 CYS HB3 0.000 . 3.500 3.523 3.500 3.541 0.041 9 0 "[ . 1 .]" 1
200 1 8 CYS QB 1 25 CYS H 0.000 . 6.000 2.990 2.787 3.255 . 0 0 "[ . 1 .]" 1
201 1 24 LYS HB2 1 25 CYS H 0.000 . 5.000 4.532 4.377 4.623 . 0 0 "[ . 1 .]" 1
202 1 24 LYS HB3 1 25 CYS H 0.000 . 5.000 3.913 3.467 4.316 . 0 0 "[ . 1 .]" 1
203 1 24 LYS QG 1 25 CYS H 0.000 . 7.000 3.733 2.958 4.627 . 0 0 "[ . 1 .]" 1
204 1 7 LYS H 1 25 CYS H 0.000 . 5.000 5.021 4.967 5.045 0.045 12 0 "[ . 1 .]" 1
205 1 8 CYS H 1 25 CYS H 0.000 . 5.000 3.284 2.975 3.667 . 0 0 "[ . 1 .]" 1
206 1 6 ALA H 1 25 CYS H 0.000 . 2.700 2.744 2.710 2.786 0.086 1 0 "[ . 1 .]" 1
207 1 24 LYS H 1 25 CYS H 0.000 . 5.000 4.274 4.159 4.396 . 0 0 "[ . 1 .]" 1
208 1 20 CYS HA 1 25 CYS HA 0.000 . 5.000 2.027 1.946 2.216 . 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 20
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 30.745
_Distance_constraint_stats_list.Viol_max 0.082
_Distance_constraint_stats_list.Viol_rms 0.0160
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0068
_Distance_constraint_stats_list.Viol_average_violations_only 0.0297
_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 2 LYS 0.084 0.017 1 0 "[ . 1 .]"
1 3 GLY 0.497 0.067 6 0 "[ . 1 .]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 6 ALA 0.497 0.067 6 0 "[ . 1 .]"
1 8 CYS 0.004 0.004 5 0 "[ . 1 .]"
1 9 SER 0.149 0.048 6 0 "[ . 1 .]"
1 12 MET 0.149 0.048 6 0 "[ . 1 .]"
1 14 ASP 0.050 0.017 1 0 "[ . 1 .]"
1 15 CYS 0.073 0.019 1 0 "[ . 1 .]"
1 16 CYS 0.034 0.011 1 0 "[ . 1 .]"
1 18 GLY 0.073 0.019 1 0 "[ . 1 .]"
1 21 ARG 1.243 0.082 14 0 "[ . 1 .]"
1 23 GLY 0.004 0.004 5 0 "[ . 1 .]"
1 24 LYS 1.243 0.082 14 0 "[ . 1 .]"
1 25 CYS 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 21 ARG H 1 24 LYS O 1.880 . 2.300 1.985 1.950 2.071 . 0 0 "[ . 1 .]" 2
2 1 21 ARG N 1 24 LYS O 1.880 . 3.200 2.668 2.583 2.733 . 0 0 "[ . 1 .]" 2
3 1 3 GLY O 1 6 ALA H 1.880 . 2.300 2.333 2.309 2.367 0.067 6 0 "[ . 1 .]" 2
4 1 3 GLY O 1 6 ALA N 1.880 . 3.200 3.108 2.977 3.201 0.001 5 0 "[ . 1 .]" 2
5 1 21 ARG O 1 24 LYS H 1.880 . 2.300 2.327 2.314 2.353 0.053 13 0 "[ . 1 .]" 2
6 1 21 ARG O 1 24 LYS N 1.880 . 3.200 3.256 3.229 3.282 0.082 14 0 "[ . 1 .]" 2
7 1 15 CYS O 1 18 GLY H 1.880 . 2.300 2.279 2.184 2.319 0.019 1 0 "[ . 1 .]" 2
8 1 15 CYS O 1 18 GLY N 1.880 . 3.200 3.140 3.039 3.196 . 0 0 "[ . 1 .]" 2
9 1 6 ALA O 1 25 CYS H 1.880 . 2.300 2.042 1.967 2.101 . 0 0 "[ . 1 .]" 2
10 1 6 ALA O 1 25 CYS N 1.880 . 3.200 2.951 2.871 3.009 . 0 0 "[ . 1 .]" 2
11 1 5 GLY H 1 25 CYS O 1.880 . 2.300 2.019 1.933 2.292 . 0 0 "[ . 1 .]" 2
12 1 5 GLY N 1 25 CYS O 1.880 . 3.200 2.810 2.591 2.934 . 0 0 "[ . 1 .]" 2
13 1 8 CYS H 1 23 GLY O 1.880 . 2.300 2.176 2.059 2.304 0.004 5 0 "[ . 1 .]" 2
14 1 8 CYS N 1 23 GLY O 1.880 . 3.200 2.929 2.813 3.159 . 0 0 "[ . 1 .]" 2
15 1 2 LYS H 1 14 ASP O 1.880 . 2.300 2.144 2.035 2.317 0.017 1 0 "[ . 1 .]" 2
16 1 2 LYS N 1 14 ASP O 1.880 . 3.200 2.936 2.774 3.158 . 0 0 "[ . 1 .]" 2
17 1 2 LYS O 1 16 CYS H 1.880 . 2.300 2.083 1.988 2.311 0.011 1 0 "[ . 1 .]" 2
18 1 2 LYS O 1 16 CYS N 1.880 . 3.200 3.036 2.945 3.205 0.005 1 0 "[ . 1 .]" 2
19 1 9 SER O 1 12 MET H 1.880 . 2.300 2.193 2.010 2.348 0.048 6 0 "[ . 1 .]" 2
20 1 9 SER O 1 12 MET N 1.880 . 3.200 3.053 2.912 3.229 0.029 7 0 "[ . 1 .]" 2
stop_
save_
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