NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646313 |
6okw   |
30391 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6okw
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 217
_Distance_constraint_stats_list.Viol_count 521
_Distance_constraint_stats_list.Viol_total 718.358
_Distance_constraint_stats_list.Viol_max 0.606
_Distance_constraint_stats_list.Viol_rms 0.0764
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0331
_Distance_constraint_stats_list.Viol_average_violations_only 0.1379
_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 SER 0.172 0.106 4 0 "[ . 1]"
1 3 VAL 1.010 0.606 4 1 "[ +. 1]"
1 4 GLU 3.839 0.606 4 1 "[ +. 1]"
1 5 LYS 2.550 0.568 4 1 "[ +. 1]"
1 6 LEU 2.122 0.355 5 0 "[ . 1]"
1 7 THR 3.098 0.444 2 0 "[ . 1]"
1 8 ALA 3.471 0.444 2 0 "[ . 1]"
1 9 ASP 1.644 0.207 10 0 "[ . 1]"
1 10 ALA 4.431 0.273 7 0 "[ . 1]"
1 11 GLU 2.238 0.214 1 0 "[ . 1]"
1 12 LEU 4.570 0.328 7 0 "[ . 1]"
1 13 GLN 0.724 0.221 10 0 "[ . 1]"
1 14 ARG 1.737 0.287 9 0 "[ . 1]"
1 15 LEU 1.729 0.199 10 0 "[ . 1]"
1 16 LYS 2.857 0.434 5 0 "[ . 1]"
1 17 ASN 0.228 0.212 2 0 "[ . 1]"
1 18 GLU 2.663 0.434 5 0 "[ . 1]"
1 19 ARG 3.923 0.581 5 1 "[ + 1]"
1 20 HIS 3.253 0.581 5 1 "[ + 1]"
1 21 GLU 1.780 0.434 9 0 "[ . 1]"
1 22 GLU 2.168 0.219 2 0 "[ . 1]"
1 23 ALA 2.652 0.228 10 0 "[ . 1]"
1 24 GLU 1.519 0.219 5 0 "[ . 1]"
1 25 LEU 0.575 0.200 7 0 "[ . 1]"
1 26 GLU 0.368 0.169 4 0 "[ . 1]"
1 27 ARG 1.987 0.253 8 0 "[ . 1]"
1 28 LEU 2.521 0.260 3 0 "[ . 1]"
1 29 LYS 1.149 0.243 9 0 "[ . 1]"
1 30 SER 0.904 0.195 10 0 "[ . 1]"
1 31 GLU 0.486 0.229 8 0 "[ . 1]"
1 33 HIS 0.000 0.000 . 0 "[ . 1]"
1 34 ASP 1.082 0.229 10 0 "[ . 1]"
1 35 HIS 2.092 0.239 10 0 "[ . 1]"
1 36 ASP 2.238 0.247 6 0 "[ . 1]"
1 37 LYS 2.174 0.228 6 0 "[ . 1]"
1 38 LYS 1.688 0.226 3 0 "[ . 1]"
1 39 GLU 1.778 0.229 4 0 "[ . 1]"
1 40 ALA 2.289 0.229 3 0 "[ . 1]"
1 41 GLU 1.103 0.234 4 0 "[ . 1]"
1 42 ARG 1.831 0.201 4 0 "[ . 1]"
1 43 LYS 2.043 0.317 3 0 "[ . 1]"
1 44 ALA 2.270 0.220 2 0 "[ . 1]"
1 45 LEU 1.494 0.262 9 0 "[ . 1]"
1 46 GLU 1.479 0.225 6 0 "[ . 1]"
1 47 ASP 1.478 0.238 1 0 "[ . 1]"
1 48 LYS 3.287 0.418 6 0 "[ . 1]"
1 49 LEU 3.444 0.418 6 0 "[ . 1]"
1 50 ALA 0.358 0.319 7 0 "[ . 1]"
1 51 ASP 0.000 0.000 . 0 "[ . 1]"
1 52 TYR 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 2 SER H 1 2 SER HA 2.500 . 3.000 2.812 2.247 2.953 . 0 0 "[ . 1]" 1
2 1 2 SER HA 1 4 GLU H 4.400 3.400 5.400 4.023 3.334 5.506 0.106 4 0 "[ . 1]" 1
3 1 3 VAL H 1 3 VAL HA 2.500 . 3.000 2.831 2.711 2.931 . 0 0 "[ . 1]" 1
4 1 3 VAL HA 1 4 GLU H 3.500 3.000 4.000 3.216 2.394 3.579 0.606 4 1 "[ +. 1]" 1
5 1 4 GLU H 1 4 GLU HA 2.500 . 3.000 2.673 2.235 2.942 . 0 0 "[ . 1]" 1
6 1 4 GLU H 1 4 GLU QB 3.500 2.500 5.000 2.894 2.271 3.363 0.229 8 0 "[ . 1]" 1
7 1 4 GLU H 1 5 LYS H 2.500 . 3.000 2.692 1.845 3.097 0.155 6 0 "[ . 1]" 1
8 1 4 GLU HA 1 5 LYS H 3.500 3.000 4.000 3.232 2.432 3.582 0.568 4 1 "[ +. 1]" 1
9 1 4 GLU HA 1 6 LEU H 4.400 3.400 5.400 4.167 3.281 4.872 0.119 3 0 "[ . 1]" 1
10 1 4 GLU HA 1 7 THR H 3.500 3.000 4.000 3.969 3.405 4.434 0.434 6 0 "[ . 1]" 1
11 1 4 GLU QB 1 5 LYS H 3.500 2.500 5.000 3.306 2.193 4.107 0.307 2 0 "[ . 1]" 1
12 1 5 LYS H 1 6 LEU H 2.500 . 3.000 2.804 2.300 3.355 0.355 5 0 "[ . 1]" 1
13 1 5 LYS HA 1 6 LEU H 3.500 3.000 4.000 3.269 2.774 3.572 0.226 10 0 "[ . 1]" 1
14 1 6 LEU H 1 6 LEU QB 3.500 2.500 5.000 2.807 2.264 3.450 0.236 6 0 "[ . 1]" 1
15 1 6 LEU HA 1 7 THR H 3.500 3.000 4.000 3.182 2.799 3.511 0.201 8 0 "[ . 1]" 1
16 1 6 LEU QB 1 7 THR H 3.500 2.500 5.000 3.424 2.539 4.037 . 0 0 "[ . 1]" 1
17 1 7 THR H 1 7 THR HA 2.500 . 3.000 2.622 2.229 2.930 . 0 0 "[ . 1]" 1
18 1 7 THR H 1 7 THR HB 3.500 2.500 5.000 3.327 2.658 4.101 . 0 0 "[ . 1]" 1
19 1 7 THR H 1 8 ALA H 2.500 . 3.000 2.967 2.467 3.444 0.444 2 0 "[ . 1]" 1
20 1 7 THR H 1 9 ASP H 4.000 3.500 5.000 4.382 3.469 5.114 0.114 5 0 "[ . 1]" 1
21 1 7 THR HA 1 8 ALA H 3.500 3.000 4.000 3.266 2.773 3.600 0.227 3 0 "[ . 1]" 1
22 1 7 THR HA 1 9 ASP H 4.400 3.400 5.400 4.090 3.225 5.013 0.175 3 0 "[ . 1]" 1
23 1 7 THR HA 1 10 ALA H 3.500 3.000 4.000 3.681 3.132 4.071 0.071 3 0 "[ . 1]" 1
24 1 7 THR HB 1 8 ALA H 3.500 2.500 5.000 3.569 2.461 4.418 0.039 6 0 "[ . 1]" 1
25 1 8 ALA H 1 8 ALA HA 2.500 . 3.000 2.851 2.783 2.925 . 0 0 "[ . 1]" 1
26 1 8 ALA H 1 8 ALA MB 3.500 2.500 5.000 2.308 2.270 2.365 0.230 5 0 "[ . 1]" 1
27 1 8 ALA H 1 9 ASP H 2.500 . 3.000 2.576 2.371 2.880 . 0 0 "[ . 1]" 1
28 1 8 ALA MB 1 9 ASP H 3.500 2.500 5.000 2.655 2.390 2.970 0.110 7 0 "[ . 1]" 1
29 1 9 ASP H 1 9 ASP HA 2.500 . 3.000 2.826 2.778 2.876 . 0 0 "[ . 1]" 1
30 1 9 ASP H 1 9 ASP QB 3.500 2.500 5.000 2.451 2.293 2.750 0.207 10 0 "[ . 1]" 1
31 1 9 ASP H 1 10 ALA H 2.500 . 3.000 2.539 2.285 2.786 . 0 0 "[ . 1]" 1
32 1 9 ASP HA 1 10 ALA H 3.500 3.000 4.000 3.428 3.353 3.539 . 0 0 "[ . 1]" 1
33 1 9 ASP HA 1 11 GLU H 4.400 3.400 5.400 4.204 3.666 4.778 . 0 0 "[ . 1]" 1
34 1 9 ASP HA 1 12 LEU H 3.500 3.000 4.000 3.368 3.032 3.762 . 0 0 "[ . 1]" 1
35 1 9 ASP QB 1 10 ALA H 3.500 2.500 5.000 2.945 2.458 3.579 0.042 10 0 "[ . 1]" 1
36 1 10 ALA H 1 10 ALA HA 2.500 . 3.000 2.828 2.762 2.877 . 0 0 "[ . 1]" 1
37 1 10 ALA H 1 10 ALA MB 3.500 2.500 5.000 2.296 2.273 2.325 0.227 8 0 "[ . 1]" 1
38 1 10 ALA H 1 11 GLU H 2.500 . 3.000 2.647 2.436 2.868 . 0 0 "[ . 1]" 1
39 1 10 ALA H 1 12 LEU MD1 3.500 2.500 5.000 4.833 4.318 5.273 0.273 7 0 "[ . 1]" 1
40 1 10 ALA H 1 12 LEU MD2 3.500 2.500 5.000 5.135 4.902 5.260 0.260 1 0 "[ . 1]" 1
41 1 10 ALA HA 1 13 GLN H 3.500 3.000 4.000 3.407 3.038 4.018 0.018 6 0 "[ . 1]" 1
42 1 11 GLU H 1 11 GLU QB 3.500 2.500 5.000 2.353 2.286 2.503 0.214 1 0 "[ . 1]" 1
43 1 11 GLU H 1 11 GLU QG 3.500 2.500 5.000 3.530 2.308 4.087 0.192 3 0 "[ . 1]" 1
44 1 11 GLU H 1 12 LEU H 2.500 . 3.000 2.561 2.421 2.702 . 0 0 "[ . 1]" 1
45 1 11 GLU QB 1 12 LEU H 3.500 2.500 5.000 2.515 2.364 2.714 0.136 10 0 "[ . 1]" 1
46 1 12 LEU H 1 12 LEU HA 2.500 . 3.000 2.798 2.749 2.834 . 0 0 "[ . 1]" 1
47 1 12 LEU H 1 12 LEU QB 3.500 2.500 5.000 2.448 2.172 2.644 0.328 7 0 "[ . 1]" 1
48 1 12 LEU H 1 12 LEU HG 3.500 2.500 5.000 3.280 2.201 4.479 0.299 3 0 "[ . 1]" 1
49 1 12 LEU H 1 13 GLN H 2.500 . 3.000 2.765 2.583 2.955 . 0 0 "[ . 1]" 1
50 1 12 LEU HA 1 13 GLN H 3.500 3.000 4.000 3.535 3.487 3.571 . 0 0 "[ . 1]" 1
51 1 13 GLN H 1 13 GLN HA 2.500 . 3.000 2.829 2.800 2.862 . 0 0 "[ . 1]" 1
52 1 13 GLN H 1 13 GLN QB 3.500 2.500 5.000 2.438 2.279 2.583 0.221 10 0 "[ . 1]" 1
53 1 13 GLN H 1 14 ARG H 2.500 . 3.000 2.604 2.420 2.713 . 0 0 "[ . 1]" 1
54 1 13 GLN HA 1 15 LEU H 4.400 3.400 5.400 4.180 3.915 4.513 . 0 0 "[ . 1]" 1
55 1 14 ARG H 1 14 ARG HA 2.500 . 3.000 2.845 2.778 2.887 . 0 0 "[ . 1]" 1
56 1 14 ARG H 1 14 ARG QB 3.500 2.500 5.000 2.332 2.213 2.470 0.287 9 0 "[ . 1]" 1
57 1 14 ARG HA 1 16 LYS H 4.400 3.400 5.400 4.488 4.169 4.993 . 0 0 "[ . 1]" 1
58 1 14 ARG QB 1 15 LEU H 3.500 2.500 5.000 2.650 2.451 2.889 0.049 3 0 "[ . 1]" 1
59 1 15 LEU H 1 15 LEU HA 2.500 . 3.000 2.861 2.798 2.918 . 0 0 "[ . 1]" 1
60 1 15 LEU H 1 15 LEU HB2 3.500 2.500 5.000 2.550 2.495 2.751 0.005 7 0 "[ . 1]" 1
61 1 15 LEU H 1 15 LEU HB3 3.500 2.500 5.000 3.054 2.421 3.657 0.079 8 0 "[ . 1]" 1
62 1 15 LEU H 1 15 LEU MD1 3.500 2.500 5.000 3.935 3.700 4.238 . 0 0 "[ . 1]" 1
63 1 15 LEU H 1 15 LEU HG 3.500 2.500 5.000 3.411 2.319 4.474 0.181 1 0 "[ . 1]" 1
64 1 15 LEU HA 1 16 LYS H 3.500 3.000 4.000 3.506 3.458 3.585 . 0 0 "[ . 1]" 1
65 1 15 LEU HB2 1 16 LYS H 3.500 2.500 5.000 3.210 2.484 3.908 0.016 2 0 "[ . 1]" 1
66 1 15 LEU HB3 1 16 LYS H 3.500 2.500 5.000 3.127 2.464 3.774 0.036 8 0 "[ . 1]" 1
67 1 15 LEU HG 1 16 LYS H 3.500 3.000 4.000 3.977 3.495 4.199 0.199 10 0 "[ . 1]" 1
68 1 16 LYS H 1 16 LYS HA 2.500 . 3.000 2.842 2.730 2.936 . 0 0 "[ . 1]" 1
69 1 16 LYS H 1 16 LYS QB 3.500 2.500 5.000 2.397 2.248 2.681 0.252 4 0 "[ . 1]" 1
70 1 16 LYS H 1 17 ASN H 2.500 . 3.000 2.577 2.267 2.978 . 0 0 "[ . 1]" 1
71 1 16 LYS HA 1 18 GLU H 4.400 3.400 5.400 4.662 3.346 5.834 0.434 5 0 "[ . 1]" 1
72 1 16 LYS QB 1 17 ASN H 3.500 2.500 5.000 3.073 2.776 3.793 . 0 0 "[ . 1]" 1
73 1 17 ASN H 1 17 ASN HA 2.500 . 3.000 2.558 2.250 2.911 . 0 0 "[ . 1]" 1
74 1 17 ASN H 1 17 ASN QB 3.500 2.500 5.000 2.828 2.288 3.406 0.212 2 0 "[ . 1]" 1
75 1 18 GLU H 1 18 GLU HA 2.500 . 3.000 2.612 2.163 2.934 . 0 0 "[ . 1]" 1
76 1 18 GLU HA 1 19 ARG H 3.500 3.000 4.000 3.147 2.604 3.612 0.396 9 0 "[ . 1]" 1
77 1 18 GLU HB2 1 19 ARG H 3.500 2.500 5.000 3.766 2.167 4.727 0.333 6 0 "[ . 1]" 1
78 1 18 GLU HB3 1 19 ARG H 3.500 2.500 5.000 3.561 2.129 4.475 0.371 5 0 "[ . 1]" 1
79 1 19 ARG H 1 19 ARG HA 2.500 . 3.000 2.699 2.235 2.938 . 0 0 "[ . 1]" 1
80 1 19 ARG H 1 19 ARG QB 3.500 2.500 5.000 2.693 2.438 3.364 0.062 7 0 "[ . 1]" 1
81 1 19 ARG H 1 20 HIS H 2.500 . 3.000 2.719 2.084 3.240 0.240 9 0 "[ . 1]" 1
82 1 19 ARG HA 1 20 HIS H 3.500 3.000 4.000 2.983 2.419 3.552 0.581 5 1 "[ + 1]" 1
83 1 20 HIS H 1 20 HIS HA 2.500 . 3.000 2.738 2.214 2.937 . 0 0 "[ . 1]" 1
84 1 20 HIS H 1 20 HIS QB 3.500 2.500 5.000 2.661 2.276 3.394 0.224 4 0 "[ . 1]" 1
85 1 20 HIS H 1 21 GLU H 2.500 . 3.000 2.564 1.898 3.434 0.434 9 0 "[ . 1]" 1
86 1 20 HIS H 1 22 GLU H 4.000 3.500 5.000 4.426 3.613 4.964 . 0 0 "[ . 1]" 1
87 1 20 HIS HA 1 22 GLU H 4.400 3.400 5.400 4.012 3.372 4.624 0.028 3 0 "[ . 1]" 1
88 1 20 HIS HA 1 23 ALA H 3.500 3.000 4.000 3.553 3.136 4.062 0.062 9 0 "[ . 1]" 1
89 1 20 HIS QB 1 21 GLU H 3.500 2.500 5.000 3.152 2.445 3.861 0.055 9 0 "[ . 1]" 1
90 1 21 GLU H 1 21 GLU HA 2.500 . 3.000 2.805 2.737 2.898 . 0 0 "[ . 1]" 1
91 1 21 GLU H 1 21 GLU QB 3.500 2.500 5.000 2.492 2.265 2.783 0.235 3 0 "[ . 1]" 1
92 1 21 GLU H 1 22 GLU H 2.500 . 3.000 2.697 2.417 2.927 . 0 0 "[ . 1]" 1
93 1 21 GLU QB 1 22 GLU H 3.500 2.500 5.000 2.831 2.362 3.405 0.138 7 0 "[ . 1]" 1
94 1 22 GLU H 1 22 GLU HA 2.500 . 3.000 2.823 2.766 2.851 . 0 0 "[ . 1]" 1
95 1 22 GLU H 1 22 GLU QB 3.500 2.500 5.000 2.386 2.281 2.735 0.219 2 0 "[ . 1]" 1
96 1 22 GLU H 1 22 GLU QG 3.500 2.500 5.000 3.524 2.300 4.043 0.200 1 0 "[ . 1]" 1
97 1 22 GLU H 1 23 ALA H 2.500 . 3.000 2.680 2.527 2.824 . 0 0 "[ . 1]" 1
98 1 22 GLU HA 1 23 ALA H 3.500 3.000 4.000 3.519 3.378 3.563 . 0 0 "[ . 1]" 1
99 1 22 GLU HA 1 25 LEU H 3.500 3.000 4.000 3.575 3.318 3.959 . 0 0 "[ . 1]" 1
100 1 22 GLU QB 1 23 ALA H 3.500 2.500 5.000 2.749 2.372 3.681 0.128 8 0 "[ . 1]" 1
101 1 23 ALA H 1 23 ALA HA 2.500 . 3.000 2.827 2.772 2.906 . 0 0 "[ . 1]" 1
102 1 23 ALA H 1 23 ALA MB 3.500 2.500 5.000 2.291 2.272 2.348 0.228 10 0 "[ . 1]" 1
103 1 23 ALA H 1 24 GLU H 2.500 . 3.000 2.645 2.387 2.931 . 0 0 "[ . 1]" 1
104 1 23 ALA HA 1 24 GLU H 3.500 3.000 4.000 3.521 3.452 3.567 . 0 0 "[ . 1]" 1
105 1 23 ALA HA 1 26 GLU H 3.500 3.000 4.000 3.590 3.309 4.084 0.084 10 0 "[ . 1]" 1
106 1 23 ALA MB 1 24 GLU H 3.500 2.500 5.000 2.573 2.453 2.824 0.047 1 0 "[ . 1]" 1
107 1 24 GLU H 1 24 GLU HA 2.500 . 3.000 2.833 2.804 2.860 . 0 0 "[ . 1]" 1
108 1 24 GLU H 1 24 GLU QB 3.500 2.500 5.000 2.378 2.281 2.493 0.219 5 0 "[ . 1]" 1
109 1 24 GLU H 1 25 LEU H 2.500 . 3.000 2.652 2.504 2.788 . 0 0 "[ . 1]" 1
110 1 24 GLU HA 1 25 LEU H 3.500 3.000 4.000 3.529 3.461 3.557 . 0 0 "[ . 1]" 1
111 1 24 GLU QB 1 25 LEU H 3.500 2.500 5.000 2.592 2.430 2.848 0.070 5 0 "[ . 1]" 1
112 1 25 LEU H 1 25 LEU HA 2.500 . 3.000 2.816 2.759 2.871 . 0 0 "[ . 1]" 1
113 1 25 LEU H 1 25 LEU MD1 3.500 2.500 5.000 3.882 2.419 4.324 0.081 5 0 "[ . 1]" 1
114 1 25 LEU H 1 25 LEU MD2 3.500 2.500 5.000 3.788 2.300 4.312 0.200 7 0 "[ . 1]" 1
115 1 25 LEU H 1 26 GLU H 2.500 . 3.000 2.678 2.469 2.918 . 0 0 "[ . 1]" 1
116 1 26 GLU H 1 26 GLU HA 2.500 . 3.000 2.808 2.778 2.841 . 0 0 "[ . 1]" 1
117 1 26 GLU H 1 26 GLU QG 3.500 2.500 5.000 3.523 2.331 4.072 0.169 4 0 "[ . 1]" 1
118 1 26 GLU H 1 27 ARG H 2.500 . 3.000 2.650 2.481 2.764 . 0 0 "[ . 1]" 1
119 1 27 ARG H 1 27 ARG HA 2.500 . 3.000 2.813 2.772 2.848 . 0 0 "[ . 1]" 1
120 1 27 ARG H 1 27 ARG QB 3.500 2.500 5.000 2.321 2.247 2.484 0.253 8 0 "[ . 1]" 1
121 1 27 ARG HA 1 28 LEU H 3.500 3.000 4.000 3.504 3.403 3.552 . 0 0 "[ . 1]" 1
122 1 27 ARG HA 1 29 LYS H 4.400 3.400 5.400 4.270 3.491 4.625 . 0 0 "[ . 1]" 1
123 1 27 ARG QB 1 28 LEU H 3.500 2.500 5.000 2.650 2.400 3.058 0.100 1 0 "[ . 1]" 1
124 1 28 LEU H 1 28 LEU HA 2.500 . 3.000 2.824 2.755 2.890 . 0 0 "[ . 1]" 1
125 1 28 LEU H 1 28 LEU HB2 3.500 2.500 5.000 2.620 2.429 3.624 0.071 3 0 "[ . 1]" 1
126 1 28 LEU H 1 28 LEU QB 3.500 2.500 5.000 2.368 2.257 2.477 0.243 9 0 "[ . 1]" 1
127 1 28 LEU H 1 28 LEU HB3 3.500 2.500 5.000 3.071 2.407 3.623 0.093 7 0 "[ . 1]" 1
128 1 28 LEU H 1 28 LEU MD1 3.500 2.500 5.000 3.661 2.240 4.158 0.260 3 0 "[ . 1]" 1
129 1 28 LEU HA 1 29 LYS H 3.500 3.000 4.000 3.496 3.353 3.559 . 0 0 "[ . 1]" 1
130 1 28 LEU HA 1 31 GLU HB2 3.500 2.500 5.000 3.270 2.494 5.089 0.089 7 0 "[ . 1]" 1
131 1 28 LEU HA 1 31 GLU HB3 3.500 2.500 5.000 4.278 3.103 5.229 0.229 8 0 "[ . 1]" 1
132 1 28 LEU HB2 1 29 LYS H 3.500 2.500 5.000 3.338 2.472 4.327 0.028 6 0 "[ . 1]" 1
133 1 28 LEU HB3 1 29 LYS H 3.500 2.500 5.000 3.306 2.502 4.104 . 0 0 "[ . 1]" 1
134 1 29 LYS H 1 29 LYS QB 3.500 2.500 5.000 2.400 2.257 2.610 0.243 9 0 "[ . 1]" 1
135 1 29 LYS H 1 29 LYS QD 3.500 2.500 5.000 4.092 3.058 4.769 . 0 0 "[ . 1]" 1
136 1 30 SER H 1 30 SER HA 2.500 . 3.000 2.862 2.808 2.906 . 0 0 "[ . 1]" 1
137 1 30 SER H 1 30 SER QB 3.500 2.500 5.000 2.491 2.305 2.834 0.195 10 0 "[ . 1]" 1
138 1 33 HIS HB2 1 34 ASP H 3.500 2.500 5.000 3.489 2.810 4.175 . 0 0 "[ . 1]" 1
139 1 33 HIS HB3 1 34 ASP H 3.500 2.500 5.000 3.720 2.749 4.198 . 0 0 "[ . 1]" 1
140 1 34 ASP H 1 34 ASP HA 2.500 . 3.000 2.820 2.788 2.856 . 0 0 "[ . 1]" 1
141 1 34 ASP H 1 34 ASP QB 3.500 2.500 5.000 2.423 2.271 2.512 0.229 10 0 "[ . 1]" 1
142 1 34 ASP H 1 36 ASP H 4.000 3.500 5.000 4.085 3.695 4.575 . 0 0 "[ . 1]" 1
143 1 34 ASP HA 1 35 HIS H 3.500 3.000 4.000 3.487 3.393 3.519 . 0 0 "[ . 1]" 1
144 1 34 ASP HA 1 37 LYS H 3.500 3.000 4.000 3.720 3.276 4.011 0.011 3 0 "[ . 1]" 1
145 1 34 ASP QB 1 35 HIS H 3.500 2.500 5.000 2.624 2.395 3.147 0.105 10 0 "[ . 1]" 1
146 1 35 HIS H 1 35 HIS HA 2.500 . 3.000 2.835 2.799 2.880 . 0 0 "[ . 1]" 1
147 1 35 HIS H 1 35 HIS QB 3.500 2.500 5.000 2.320 2.261 2.428 0.239 10 0 "[ . 1]" 1
148 1 35 HIS HA 1 38 LYS H 3.500 3.000 4.000 3.506 3.194 3.897 . 0 0 "[ . 1]" 1
149 1 36 ASP H 1 36 ASP HA 2.500 . 3.000 2.794 2.765 2.843 . 0 0 "[ . 1]" 1
150 1 36 ASP H 1 36 ASP QB 3.500 2.500 5.000 2.327 2.253 2.516 0.247 6 0 "[ . 1]" 1
151 1 36 ASP H 1 37 LYS H 2.500 . 3.000 2.837 2.653 2.990 . 0 0 "[ . 1]" 1
152 1 36 ASP HA 1 38 LYS H 4.400 3.400 5.400 4.553 4.248 4.763 . 0 0 "[ . 1]" 1
153 1 36 ASP HA 1 39 GLU H 3.500 3.000 4.000 3.745 3.511 4.015 0.015 9 0 "[ . 1]" 1
154 1 36 ASP QB 1 37 LYS H 3.500 2.500 5.000 2.581 2.374 3.629 0.126 3 0 "[ . 1]" 1
155 1 37 LYS H 1 37 LYS HA 2.500 . 3.000 2.829 2.762 2.880 . 0 0 "[ . 1]" 1
156 1 37 LYS H 1 37 LYS QB 3.500 2.500 5.000 2.338 2.272 2.495 0.228 6 0 "[ . 1]" 1
157 1 37 LYS H 1 38 LYS H 2.500 . 3.000 2.646 2.408 2.939 . 0 0 "[ . 1]" 1
158 1 37 LYS H 1 39 GLU H 4.000 3.500 5.000 4.164 3.923 4.492 . 0 0 "[ . 1]" 1
159 1 37 LYS QB 1 38 LYS H 3.500 2.500 5.000 2.594 2.464 2.858 0.036 2 0 "[ . 1]" 1
160 1 38 LYS H 1 38 LYS HA 2.500 . 3.000 2.832 2.799 2.867 . 0 0 "[ . 1]" 1
161 1 38 LYS H 1 38 LYS QB 3.500 2.500 5.000 2.347 2.274 2.465 0.226 3 0 "[ . 1]" 1
162 1 38 LYS QB 1 39 GLU H 3.500 2.500 5.000 2.676 2.438 3.077 0.062 3 0 "[ . 1]" 1
163 1 39 GLU H 1 39 GLU HA 2.500 . 3.000 2.862 2.823 2.914 . 0 0 "[ . 1]" 1
164 1 39 GLU H 1 39 GLU QB 3.500 2.500 5.000 2.340 2.271 2.448 0.229 4 0 "[ . 1]" 1
165 1 39 GLU H 1 39 GLU QG 3.500 2.500 5.000 3.624 2.434 4.113 0.066 1 0 "[ . 1]" 1
166 1 40 ALA H 1 40 ALA HA 2.500 . 3.000 2.813 2.735 2.870 . 0 0 "[ . 1]" 1
167 1 40 ALA H 1 40 ALA MB 3.500 2.500 5.000 2.285 2.271 2.302 0.229 3 0 "[ . 1]" 1
168 1 40 ALA HA 1 41 GLU H 3.500 3.000 4.000 3.519 3.446 3.566 . 0 0 "[ . 1]" 1
169 1 40 ALA HA 1 43 LYS H 3.500 3.000 4.000 3.668 3.201 4.086 0.086 6 0 "[ . 1]" 1
170 1 41 GLU H 1 41 GLU HA 2.500 . 3.000 2.836 2.783 2.897 . 0 0 "[ . 1]" 1
171 1 41 GLU H 1 41 GLU QB 3.500 2.500 5.000 2.416 2.266 2.649 0.234 4 0 "[ . 1]" 1
172 1 41 GLU H 1 42 ARG H 2.500 . 3.000 2.612 2.311 2.868 . 0 0 "[ . 1]" 1
173 1 41 GLU QB 1 42 ARG H 3.500 2.500 5.000 2.715 2.425 3.486 0.075 2 0 "[ . 1]" 1
174 1 42 ARG H 1 42 ARG HA 2.500 . 3.000 2.845 2.793 2.921 . 0 0 "[ . 1]" 1
175 1 42 ARG H 1 42 ARG QB 3.500 2.500 5.000 2.361 2.299 2.597 0.201 4 0 "[ . 1]" 1
176 1 42 ARG H 1 43 LYS H 2.500 . 3.000 2.604 2.303 2.901 . 0 0 "[ . 1]" 1
177 1 42 ARG HA 1 45 LEU H 3.500 3.000 4.000 3.568 3.212 3.725 . 0 0 "[ . 1]" 1
178 1 42 ARG QB 1 43 LYS H 3.500 2.500 5.000 2.661 2.407 3.498 0.093 4 0 "[ . 1]" 1
179 1 43 LYS H 1 43 LYS HA 2.500 . 3.000 2.808 2.763 2.854 . 0 0 "[ . 1]" 1
180 1 43 LYS H 1 43 LYS QB 3.500 2.500 5.000 2.355 2.183 2.721 0.317 3 0 "[ . 1]" 1
181 1 43 LYS H 1 44 ALA H 2.500 . 3.000 2.736 2.465 2.884 . 0 0 "[ . 1]" 1
182 1 43 LYS HA 1 45 LEU H 4.400 3.400 5.400 4.255 3.991 4.638 . 0 0 "[ . 1]" 1
183 1 44 ALA H 1 44 ALA HA 2.500 . 3.000 2.822 2.780 2.879 . 0 0 "[ . 1]" 1
184 1 44 ALA H 1 44 ALA MB 3.500 2.500 5.000 2.291 2.280 2.318 0.220 2 0 "[ . 1]" 1
185 1 44 ALA H 1 45 LEU H 2.500 . 3.000 2.667 2.464 2.797 . 0 0 "[ . 1]" 1
186 1 44 ALA HA 1 47 ASP H 3.500 3.000 4.000 3.717 3.471 4.064 0.064 1 0 "[ . 1]" 1
187 1 44 ALA MB 1 45 LEU H 3.500 2.500 5.000 2.681 2.454 3.080 0.046 5 0 "[ . 1]" 1
188 1 45 LEU H 1 45 LEU HA 2.500 . 3.000 2.864 2.825 2.907 . 0 0 "[ . 1]" 1
189 1 45 LEU H 1 45 LEU HB2 3.500 2.500 5.000 2.551 2.346 2.728 0.154 9 0 "[ . 1]" 1
190 1 45 LEU H 1 45 LEU HB3 3.500 2.500 5.000 3.037 2.444 3.626 0.056 5 0 "[ . 1]" 1
191 1 45 LEU H 1 46 GLU H 2.500 . 3.000 2.491 2.259 2.650 . 0 0 "[ . 1]" 1
192 1 45 LEU H 1 47 ASP H 4.000 3.500 5.000 4.018 3.752 4.382 . 0 0 "[ . 1]" 1
193 1 45 LEU HA 1 46 GLU H 3.500 3.000 4.000 3.483 3.343 3.582 . 0 0 "[ . 1]" 1
194 1 45 LEU HA 1 47 ASP H 4.400 3.400 5.400 4.477 3.772 4.993 . 0 0 "[ . 1]" 1
195 1 45 LEU HA 1 48 LYS H 3.500 3.000 4.000 4.014 3.575 4.262 0.262 9 0 "[ . 1]" 1
196 1 45 LEU HB2 1 46 GLU H 3.500 2.500 5.000 3.395 2.520 3.938 . 0 0 "[ . 1]" 1
197 1 45 LEU HB3 1 46 GLU H 3.500 2.500 5.000 3.214 2.412 4.132 0.088 2 0 "[ . 1]" 1
198 1 46 GLU H 1 46 GLU HA 2.500 . 3.000 2.870 2.803 2.921 . 0 0 "[ . 1]" 1
199 1 46 GLU H 1 46 GLU QB 3.500 2.500 5.000 2.388 2.275 2.749 0.225 6 0 "[ . 1]" 1
200 1 46 GLU H 1 47 ASP H 2.500 . 3.000 2.497 2.279 2.658 . 0 0 "[ . 1]" 1
201 1 46 GLU HA 1 47 ASP H 3.500 3.000 4.000 3.487 3.266 3.564 . 0 0 "[ . 1]" 1
202 1 47 ASP H 1 47 ASP HA 2.500 . 3.000 2.868 2.773 2.960 . 0 0 "[ . 1]" 1
203 1 47 ASP H 1 47 ASP QB 3.500 2.500 5.000 2.386 2.262 2.636 0.238 1 0 "[ . 1]" 1
204 1 47 ASP H 1 48 LYS H 2.500 . 3.000 2.558 1.946 2.997 0.054 9 0 "[ . 1]" 1
205 1 47 ASP HA 1 48 LYS H 3.500 3.000 4.000 3.505 3.221 3.603 . 0 0 "[ . 1]" 1
206 1 48 LYS H 1 48 LYS QB 3.500 2.500 5.000 2.706 2.331 3.293 0.169 8 0 "[ . 1]" 1
207 1 48 LYS HA 1 49 LEU H 3.500 3.000 4.000 3.153 2.582 3.583 0.418 6 0 "[ . 1]" 1
208 1 48 LYS QB 1 49 LEU H 3.500 2.500 5.000 2.976 2.128 3.927 0.372 9 0 "[ . 1]" 1
209 1 49 LEU H 1 49 LEU HA 2.500 . 3.000 2.750 2.255 2.929 . 0 0 "[ . 1]" 1
210 1 49 LEU H 1 49 LEU QB 3.500 2.500 5.000 2.637 2.303 3.427 0.197 2 0 "[ . 1]" 1
211 1 49 LEU H 1 49 LEU MD1 3.500 2.500 4.500 3.949 3.600 4.596 0.096 7 0 "[ . 1]" 1
212 1 49 LEU H 1 49 LEU MD2 3.500 2.500 4.500 3.226 2.362 4.788 0.288 5 0 "[ . 1]" 1
213 1 49 LEU H 1 50 ALA H 2.500 . 3.000 2.525 1.974 3.319 0.319 7 0 "[ . 1]" 1
214 1 49 LEU HA 1 50 ALA H 3.500 3.000 4.000 3.341 2.997 3.577 0.003 5 0 "[ . 1]" 1
215 1 50 ALA H 1 50 ALA HA 2.500 . 3.000 2.747 2.263 2.923 . 0 0 "[ . 1]" 1
216 1 51 ASP H 1 51 ASP HA 2.500 . 3.000 2.847 2.251 2.942 . 0 0 "[ . 1]" 1
217 1 52 TYR H 1 52 TYR HA 2.500 . 3.000 2.831 2.259 2.937 . 0 0 "[ . 1]" 1
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