NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653999 |
6uz5   |
30687 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6uz5
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 205
_Distance_constraint_stats_list.Viol_count 319
_Distance_constraint_stats_list.Viol_total 1244.370
_Distance_constraint_stats_list.Viol_max 0.895
_Distance_constraint_stats_list.Viol_rms 0.0721
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0152
_Distance_constraint_stats_list.Viol_average_violations_only 0.1950
_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
2 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 LYS 0.421 0.317 7 0 "[ . 1 . 2]"
2 4 THR 0.469 0.317 7 0 "[ . 1 . 2]"
2 5 ILE 4.653 0.533 11 1 "[ . 1+ . 2]"
2 6 GLN 1.654 0.332 14 0 "[ . 1 . 2]"
2 7 GLU 0.561 0.229 4 0 "[ . 1 . 2]"
2 8 LYS 0.561 0.229 4 0 "[ . 1 . 2]"
2 9 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 10 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 GLU 0.086 0.086 8 0 "[ . 1 . 2]"
2 12 LEU 1.859 0.301 19 0 "[ . 1 . 2]"
2 13 LYS 1.551 0.301 19 0 "[ . 1 . 2]"
2 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 16 LYS 0.603 0.175 12 0 "[ . 1 . 2]"
2 17 ASP 0.603 0.175 12 0 "[ . 1 . 2]"
2 18 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 19 VAL 0.031 0.031 14 0 "[ . 1 . 2]"
2 20 GLU 0.031 0.031 14 0 "[ . 1 . 2]"
2 21 LEU 1.134 0.362 13 0 "[ . 1 . 2]"
2 22 GLU 0.170 0.170 7 0 "[ . 1 . 2]"
2 23 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 24 LEU 3.626 0.736 5 3 "[ +*- 1 . 2]"
2 25 LYS 0.525 0.215 14 0 "[ . 1 . 2]"
2 26 ASN 0.326 0.112 12 0 "[ . 1 . 2]"
2 27 GLU 4.385 0.446 6 0 "[ . 1 . 2]"
2 28 ARG 1.079 0.220 8 0 "[ . 1 . 2]"
2 29 HIS 0.158 0.094 10 0 "[ . 1 . 2]"
2 30 ASP 0.303 0.094 10 0 "[ . 1 . 2]"
2 31 HIS 0.145 0.051 13 0 "[ . 1 . 2]"
2 32 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 33 GLU 4.352 0.553 6 1 "[ .+ 1 . 2]"
2 34 GLU 2.899 0.537 11 2 "[ . - 1+ . 2]"
2 35 ALA 0.034 0.020 15 0 "[ . 1 . 2]"
2 36 GLU 0.235 0.087 12 0 "[ . 1 . 2]"
2 37 ARG 7.279 0.670 20 4 "[ * . 1 - * +]"
2 38 LYS 7.058 0.670 20 4 "[ * . 1 - * +]"
2 39 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 40 LEU 2.597 0.427 14 0 "[ . 1 . 2]"
2 41 GLU 3.977 0.427 14 0 "[ . 1 . 2]"
2 42 ASP 1.646 0.458 3 0 "[ . 1 . 2]"
2 43 LYS 1.356 0.458 3 0 "[ . 1 . 2]"
2 44 LEU 0.135 0.078 7 0 "[ . 1 . 2]"
2 45 ALA 0.135 0.078 7 0 "[ . 1 . 2]"
2 46 ASP 4.570 0.620 20 1 "[ . 1 . +]"
2 47 LYS 5.792 0.620 20 1 "[ . 1 . +]"
2 48 GLN 1.185 0.395 20 0 "[ . 1 . 2]"
2 49 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 50 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 51 LEU 3.979 0.761 10 2 "[ - + . 2]"
2 52 ASP 7.398 0.761 10 4 "[ ** - + . 2]"
2 53 GLY 10.934 0.895 16 8 "[* *. * 1* - *+ *]"
2 54 ALA 7.515 0.895 16 6 "[* . 1* - *+ *]"
2 55 LEU 0.762 0.316 8 0 "[ . 1 . 2]"
2 56 ARG 1.628 0.370 6 0 "[ . 1 . 2]"
2 57 TYR 0.865 0.370 6 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 2 2 SER HA 2 3 LYS H 3.500 3.000 4.000 3.475 3.297 3.555 . 0 0 "[ . 1 . 2]" 1
2 2 3 LYS HA 2 4 THR H 3.500 . 5.000 3.503 3.408 3.547 . 0 0 "[ . 1 . 2]" 1
3 2 3 LYS QB 2 4 THR H 3.500 2.500 4.500 2.653 2.452 3.016 0.048 16 0 "[ . 1 . 2]" 1
4 2 3 LYS QD 2 4 THR H 4.500 2.500 5.000 4.751 4.268 5.317 0.317 7 0 "[ . 1 . 2]" 1
5 2 3 LYS QG 2 4 THR H 4.500 2.500 5.000 3.854 3.508 4.155 . 0 0 "[ . 1 . 2]" 1
6 2 4 THR H 2 4 THR HA 2.500 . 3.000 2.870 2.824 2.934 . 0 0 "[ . 1 . 2]" 1
7 2 4 THR H 2 4 THR MG 3.500 2.500 4.500 3.140 2.452 3.753 0.048 11 0 "[ . 1 . 2]" 1
8 2 4 THR HB 2 5 ILE H 3.500 2.500 4.500 3.661 2.581 4.151 . 0 0 "[ . 1 . 2]" 1
9 2 4 THR MG 2 5 ILE H 4.500 2.500 5.000 3.470 2.609 3.981 . 0 0 "[ . 1 . 2]" 1
10 2 5 ILE H 2 5 ILE HA 2.500 . 3.000 2.892 2.862 2.941 . 0 0 "[ . 1 . 2]" 1
11 2 5 ILE H 2 5 ILE HB 2.500 . 3.500 2.547 2.427 2.690 . 0 0 "[ . 1 . 2]" 1
12 2 5 ILE H 2 5 ILE QG 3.500 2.500 4.500 2.291 1.967 2.973 0.533 11 1 "[ . 1+ . 2]" 1
13 2 5 ILE H 2 5 ILE MG 3.500 2.500 4.500 3.790 3.753 3.852 . 0 0 "[ . 1 . 2]" 1
14 2 5 ILE HA 2 6 GLN H 3.500 . 5.000 2.151 2.115 2.221 . 0 0 "[ . 1 . 2]" 1
15 2 5 ILE HB 2 6 GLN H 3.500 2.500 4.500 4.274 4.122 4.430 . 0 0 "[ . 1 . 2]" 1
16 2 5 ILE QG 2 6 GLN H 4.500 2.500 5.000 4.237 4.018 4.430 . 0 0 "[ . 1 . 2]" 1
17 2 5 ILE MG 2 6 GLN H 4.500 2.500 5.000 2.933 2.545 3.494 . 0 0 "[ . 1 . 2]" 1
18 2 6 GLN H 2 6 GLN HA 2.500 . 3.000 2.893 2.824 2.935 . 0 0 "[ . 1 . 2]" 1
19 2 6 GLN H 2 6 GLN QB 2.500 . 3.500 2.400 2.176 2.534 . 0 0 "[ . 1 . 2]" 1
20 2 6 GLN H 2 6 GLN QG 3.500 2.500 4.500 2.498 2.168 2.955 0.332 14 0 "[ . 1 . 2]" 1
21 2 7 GLU H 2 7 GLU HA 2.500 . 3.000 2.859 2.827 2.917 . 0 0 "[ . 1 . 2]" 1
22 2 7 GLU H 2 7 GLU QB 2.500 . 3.500 2.257 2.188 2.316 . 0 0 "[ . 1 . 2]" 1
23 2 7 GLU H 2 7 GLU QG 3.500 2.500 4.500 3.967 3.880 4.008 . 0 0 "[ . 1 . 2]" 1
24 2 7 GLU HA 2 8 LYS H 3.500 3.000 4.000 3.499 3.329 3.558 . 0 0 "[ . 1 . 2]" 1
25 2 7 GLU QB 2 8 LYS H 3.500 2.500 4.500 2.618 2.271 3.246 0.229 4 0 "[ . 1 . 2]" 1
26 2 7 GLU QG 2 8 LYS H 4.500 2.500 5.000 3.861 3.457 4.438 . 0 0 "[ . 1 . 2]" 1
27 2 8 LYS H 2 8 LYS HA 2.500 . 3.000 2.855 2.772 2.896 . 0 0 "[ . 1 . 2]" 1
28 2 8 LYS H 2 8 LYS QB 2.500 . 3.500 2.260 2.193 2.306 . 0 0 "[ . 1 . 2]" 1
29 2 9 GLU H 2 9 GLU HA 2.500 . 3.000 2.846 2.804 2.892 . 0 0 "[ . 1 . 2]" 1
30 2 9 GLU H 2 9 GLU QB 2.500 . 3.500 2.428 2.246 2.601 . 0 0 "[ . 1 . 2]" 1
31 2 10 GLN HA 2 11 GLU H 3.500 3.000 4.000 3.517 3.328 3.571 . 0 0 "[ . 1 . 2]" 1
32 2 11 GLU H 2 11 GLU HA 2.500 . 3.000 2.937 2.896 2.948 . 0 0 "[ . 1 . 2]" 1
33 2 11 GLU H 2 11 GLU QB 2.500 . 3.500 2.521 2.272 2.761 . 0 0 "[ . 1 . 2]" 1
34 2 11 GLU H 2 11 GLU QG 3.500 2.500 4.500 2.848 2.512 3.312 . 0 0 "[ . 1 . 2]" 1
35 2 11 GLU HA 2 12 LEU H 3.500 . 5.000 2.203 2.140 2.409 . 0 0 "[ . 1 . 2]" 1
36 2 11 GLU QB 2 12 LEU H 3.500 2.500 4.500 3.051 2.414 3.646 0.086 8 0 "[ . 1 . 2]" 1
37 2 12 LEU H 2 12 LEU QB 2.500 . 3.500 2.431 2.130 2.574 . 0 0 "[ . 1 . 2]" 1
38 2 12 LEU H 2 12 LEU HG 3.500 2.500 4.500 2.734 2.297 3.231 0.203 20 0 "[ . 1 . 2]" 1
39 2 12 LEU QB 2 13 LYS H 3.500 2.500 4.500 2.777 2.199 3.322 0.301 19 0 "[ . 1 . 2]" 1
40 2 12 LEU HG 2 13 LYS H 4.500 2.500 5.000 4.945 4.398 5.233 0.233 11 0 "[ . 1 . 2]" 1
41 2 13 LYS H 2 13 LYS HA 2.500 . 3.000 2.898 2.832 2.944 . 0 0 "[ . 1 . 2]" 1
42 2 13 LYS QB 2 14 ASN H 3.500 2.500 4.500 3.112 2.633 3.713 . 0 0 "[ . 1 . 2]" 1
43 2 13 LYS QG 2 14 ASN H 4.500 2.500 5.000 3.984 3.303 4.449 . 0 0 "[ . 1 . 2]" 1
44 2 14 ASN H 2 14 ASN HA 2.500 . 3.000 2.886 2.823 2.942 . 0 0 "[ . 1 . 2]" 1
45 2 14 ASN QB 2 15 LEU H 3.500 2.500 4.500 3.822 3.714 3.906 . 0 0 "[ . 1 . 2]" 1
46 2 15 LEU H 2 15 LEU QB 2.500 . 3.500 2.410 2.292 2.491 . 0 0 "[ . 1 . 2]" 1
47 2 15 LEU HA 2 16 LYS H 3.500 3.000 4.000 3.494 3.417 3.545 . 0 0 "[ . 1 . 2]" 1
48 2 15 LEU HG 2 16 LYS H 4.500 2.500 5.000 4.468 4.353 4.692 . 0 0 "[ . 1 . 2]" 1
49 2 16 LYS HA 2 17 ASP H 3.500 3.000 4.000 3.500 3.432 3.547 . 0 0 "[ . 1 . 2]" 1
50 2 16 LYS QB 2 17 ASP H 3.500 2.500 4.500 2.751 2.444 3.003 0.056 7 0 "[ . 1 . 2]" 1
51 2 16 LYS QD 2 17 ASP H 4.500 2.500 5.000 4.975 4.756 5.175 0.175 12 0 "[ . 1 . 2]" 1
52 2 16 LYS QG 2 17 ASP H 4.500 2.500 5.000 4.234 3.941 4.623 . 0 0 "[ . 1 . 2]" 1
53 2 17 ASP H 2 17 ASP HA 2.500 . 3.000 2.832 2.789 2.888 . 0 0 "[ . 1 . 2]" 1
54 2 17 ASP H 2 17 ASP QB 2.500 . 3.500 2.163 2.083 2.330 . 0 0 "[ . 1 . 2]" 1
55 2 17 ASP HA 2 18 ASN H 3.500 3.000 4.000 3.503 3.462 3.536 . 0 0 "[ . 1 . 2]" 1
56 2 17 ASP QB 2 18 ASN H 3.500 2.500 4.500 2.741 2.507 2.950 . 0 0 "[ . 1 . 2]" 1
57 2 18 ASN H 2 18 ASN QB 2.500 . 3.500 2.226 2.080 2.428 . 0 0 "[ . 1 . 2]" 1
58 2 18 ASN HA 2 19 VAL H 3.500 3.000 4.000 3.513 3.451 3.555 . 0 0 "[ . 1 . 2]" 1
59 2 18 ASN HA 2 21 LEU H 3.400 2.900 3.900 3.476 3.248 3.729 . 0 0 "[ . 1 . 2]" 1
60 2 19 VAL H 2 19 VAL HA 2.500 . 3.000 2.835 2.799 2.879 . 0 0 "[ . 1 . 2]" 1
61 2 19 VAL H 2 19 VAL HB 2.500 . 3.500 2.568 2.267 2.832 . 0 0 "[ . 1 . 2]" 1
62 2 19 VAL HB 2 20 GLU H 3.500 2.500 4.500 2.734 2.469 2.991 0.031 14 0 "[ . 1 . 2]" 1
63 2 20 GLU H 2 20 GLU QB 2.500 . 3.500 2.187 2.045 2.454 . 0 0 "[ . 1 . 2]" 1
64 2 20 GLU QB 2 21 LEU H 3.500 2.500 4.500 2.769 2.531 3.094 . 0 0 "[ . 1 . 2]" 1
65 2 20 GLU QG 2 21 LEU H 4.500 2.500 5.000 4.234 3.834 4.742 . 0 0 "[ . 1 . 2]" 1
66 2 21 LEU H 2 21 LEU HA 2.500 . 3.000 2.876 2.822 2.916 . 0 0 "[ . 1 . 2]" 1
67 2 21 LEU H 2 21 LEU QB 2.500 . 3.500 2.383 2.235 2.556 . 0 0 "[ . 1 . 2]" 1
68 2 21 LEU H 2 21 LEU MD1 4.500 2.500 5.000 3.625 3.480 3.806 . 0 0 "[ . 1 . 2]" 1
69 2 21 LEU H 2 21 LEU MD2 4.500 2.500 5.000 3.592 3.246 3.931 . 0 0 "[ . 1 . 2]" 1
70 2 21 LEU H 2 21 LEU HG 3.500 2.500 4.500 2.520 2.138 2.895 0.362 13 0 "[ . 1 . 2]" 1
71 2 21 LEU HA 2 22 GLU H 3.500 3.000 4.000 3.469 3.360 3.542 . 0 0 "[ . 1 . 2]" 1
72 2 22 GLU H 2 22 GLU QB 2.500 . 3.500 3.048 2.850 3.388 . 0 0 "[ . 1 . 2]" 1
73 2 22 GLU H 2 22 GLU QG 3.500 2.500 4.500 3.428 2.330 4.494 0.170 7 0 "[ . 1 . 2]" 1
74 2 22 GLU HA 2 23 ARG H 3.500 . 5.000 2.502 2.180 2.941 . 0 0 "[ . 1 . 2]" 1
75 2 22 GLU QG 2 23 ARG H 4.500 2.500 5.000 4.575 4.257 4.815 . 0 0 "[ . 1 . 2]" 1
76 2 23 ARG H 2 23 ARG QB 2.500 . 3.500 2.271 2.197 2.335 . 0 0 "[ . 1 . 2]" 1
77 2 23 ARG H 2 23 ARG QD 4.500 2.500 5.000 4.688 4.375 4.919 . 0 0 "[ . 1 . 2]" 1
78 2 23 ARG H 2 23 ARG QG 3.500 2.500 4.500 3.982 3.929 4.018 . 0 0 "[ . 1 . 2]" 1
79 2 23 ARG HA 2 24 LEU H 3.500 3.000 4.000 3.431 3.383 3.495 . 0 0 "[ . 1 . 2]" 1
80 2 23 ARG QG 2 24 LEU H 4.500 2.500 5.000 4.134 3.880 4.328 . 0 0 "[ . 1 . 2]" 1
81 2 24 LEU H 2 24 LEU QB 2.500 . 3.500 2.277 2.051 2.525 . 0 0 "[ . 1 . 2]" 1
82 2 24 LEU H 2 24 LEU MD1 4.500 2.500 5.000 2.627 1.764 3.692 0.736 5 3 "[ +*- 1 . 2]" 1
83 2 24 LEU H 2 24 LEU MD2 4.500 2.500 5.000 3.990 3.392 4.262 . 0 0 "[ . 1 . 2]" 1
84 2 24 LEU QB 2 25 LYS H 3.500 2.500 4.500 2.637 2.285 3.050 0.215 14 0 "[ . 1 . 2]" 1
85 2 25 LYS H 2 25 LYS QB 2.500 . 3.500 3.330 3.274 3.380 . 0 0 "[ . 1 . 2]" 1
86 2 25 LYS H 2 25 LYS QD 4.500 2.500 5.000 4.670 4.406 4.870 . 0 0 "[ . 1 . 2]" 1
87 2 25 LYS H 2 25 LYS QG 3.500 2.500 4.500 2.783 2.592 3.047 . 0 0 "[ . 1 . 2]" 1
88 2 25 LYS HA 2 26 ASN H 3.500 . 5.000 2.993 2.863 3.136 . 0 0 "[ . 1 . 2]" 1
89 2 25 LYS QB 2 26 ASN H 3.500 2.500 4.500 3.698 3.590 3.795 . 0 0 "[ . 1 . 2]" 1
90 2 26 ASN H 2 26 ASN QB 2.500 . 3.500 2.968 2.867 3.366 . 0 0 "[ . 1 . 2]" 1
91 2 26 ASN HA 2 27 GLU H 3.500 3.000 4.000 3.118 2.888 3.278 0.112 12 0 "[ . 1 . 2]" 1
92 2 26 ASN QB 2 27 GLU H 3.500 2.500 4.500 3.626 3.412 3.844 . 0 0 "[ . 1 . 2]" 1
93 2 27 GLU H 2 27 GLU HA 2.500 . 3.000 2.834 2.792 2.896 . 0 0 "[ . 1 . 2]" 1
94 2 27 GLU H 2 27 GLU QB 2.500 . 3.500 2.398 2.246 2.573 . 0 0 "[ . 1 . 2]" 1
95 2 27 GLU H 2 27 GLU QG 3.500 2.500 4.500 2.380 2.054 2.745 0.446 6 0 "[ . 1 . 2]" 1
96 2 27 GLU HA 2 28 ARG H 3.500 3.000 4.000 3.528 3.420 3.567 . 0 0 "[ . 1 . 2]" 1
97 2 27 GLU QB 2 28 ARG H 3.500 2.500 4.500 2.547 2.280 2.984 0.220 8 0 "[ . 1 . 2]" 1
98 2 27 GLU QG 2 28 ARG H 4.500 2.500 5.000 4.086 3.780 4.325 . 0 0 "[ . 1 . 2]" 1
99 2 28 ARG H 2 28 ARG HA 2.500 . 3.000 2.829 2.806 2.850 . 0 0 "[ . 1 . 2]" 1
100 2 28 ARG H 2 28 ARG QB 2.500 . 3.500 2.257 2.051 2.469 . 0 0 "[ . 1 . 2]" 1
101 2 28 ARG HA 2 29 HIS H 3.500 3.000 4.000 3.434 3.402 3.495 . 0 0 "[ . 1 . 2]" 1
102 2 28 ARG QG 2 29 HIS H 4.500 2.500 5.000 4.329 4.029 4.591 . 0 0 "[ . 1 . 2]" 1
103 2 29 HIS H 2 29 HIS HA 2.500 . 3.000 2.858 2.818 2.900 . 0 0 "[ . 1 . 2]" 1
104 2 29 HIS H 2 29 HIS QB 2.500 . 3.500 2.225 2.128 2.292 . 0 0 "[ . 1 . 2]" 1
105 2 29 HIS H 2 30 ASP QB 3.500 2.500 4.500 4.247 4.008 4.472 . 0 0 "[ . 1 . 2]" 1
106 2 29 HIS HA 2 30 ASP H 3.500 3.000 4.000 3.511 3.436 3.554 . 0 0 "[ . 1 . 2]" 1
107 2 29 HIS QB 2 30 ASP H 3.500 2.500 4.500 2.629 2.406 2.991 0.094 10 0 "[ . 1 . 2]" 1
108 2 30 ASP H 2 30 ASP QB 2.500 . 3.500 2.235 2.190 2.302 . 0 0 "[ . 1 . 2]" 1
109 2 30 ASP HA 2 31 HIS H 3.500 . 5.000 3.546 3.529 3.567 . 0 0 "[ . 1 . 2]" 1
110 2 30 ASP QB 2 31 HIS H 3.500 2.500 4.500 2.571 2.449 2.763 0.051 13 0 "[ . 1 . 2]" 1
111 2 31 HIS H 2 31 HIS QB 2.500 . 3.500 3.209 3.140 3.304 . 0 0 "[ . 1 . 2]" 1
112 2 31 HIS QB 2 32 ASP H 3.500 2.500 4.500 3.167 2.803 3.592 . 0 0 "[ . 1 . 2]" 1
113 2 32 ASP H 2 32 ASP HA 2.500 . 3.000 2.924 2.897 2.948 . 0 0 "[ . 1 . 2]" 1
114 2 32 ASP H 2 32 ASP QB 2.500 . 3.500 2.735 2.442 2.997 . 0 0 "[ . 1 . 2]" 1
115 2 32 ASP HA 2 33 GLU H 3.500 . 5.000 3.168 2.989 3.297 . 0 0 "[ . 1 . 2]" 1
116 2 32 ASP QB 2 33 GLU H 3.500 2.500 4.500 3.920 3.807 3.989 . 0 0 "[ . 1 . 2]" 1
117 2 33 GLU H 2 33 GLU HA 2.500 . 3.000 2.806 2.781 2.832 . 0 0 "[ . 1 . 2]" 1
118 2 33 GLU H 2 33 GLU QB 2.500 . 3.500 2.420 2.226 2.591 . 0 0 "[ . 1 . 2]" 1
119 2 33 GLU H 2 33 GLU QG 3.500 2.500 4.500 2.389 1.947 3.966 0.553 6 1 "[ .+ 1 . 2]" 1
120 2 33 GLU HA 2 35 ALA H 4.400 2.400 5.000 3.947 3.703 4.246 . 0 0 "[ . 1 . 2]" 1
121 2 33 GLU QB 2 34 GLU H 3.500 2.500 4.500 2.808 2.546 3.140 . 0 0 "[ . 1 . 2]" 1
122 2 34 GLU H 2 34 GLU HA 2.500 . 3.000 2.830 2.798 2.860 . 0 0 "[ . 1 . 2]" 1
123 2 34 GLU H 2 34 GLU QG 3.500 2.500 4.500 2.403 1.963 2.986 0.537 11 2 "[ . - 1+ . 2]" 1
124 2 34 GLU HA 2 35 ALA H 3.500 3.000 4.000 3.471 3.431 3.539 . 0 0 "[ . 1 . 2]" 1
125 2 34 GLU QB 2 35 ALA H 3.500 2.500 4.500 2.871 2.480 3.023 0.020 15 0 "[ . 1 . 2]" 1
126 2 34 GLU QG 2 35 ALA H 4.500 2.500 5.000 4.209 3.801 4.482 . 0 0 "[ . 1 . 2]" 1
127 2 35 ALA H 2 35 ALA HA 2.500 . 3.000 2.845 2.822 2.880 . 0 0 "[ . 1 . 2]" 1
128 2 35 ALA H 2 35 ALA MB 2.500 . 3.500 2.244 2.212 2.273 . 0 0 "[ . 1 . 2]" 1
129 2 35 ALA HA 2 38 LYS H 3.400 2.900 3.900 3.343 3.252 3.466 . 0 0 "[ . 1 . 2]" 1
130 2 35 ALA MB 2 36 GLU H 3.500 2.500 4.500 2.654 2.486 2.808 0.014 2 0 "[ . 1 . 2]" 1
131 2 36 GLU H 2 36 GLU HA 2.500 . 3.000 2.831 2.810 2.865 . 0 0 "[ . 1 . 2]" 1
132 2 36 GLU H 2 36 GLU QB 2.500 . 3.500 2.238 2.194 2.280 . 0 0 "[ . 1 . 2]" 1
133 2 36 GLU H 2 36 GLU QG 3.500 2.500 4.500 3.961 3.924 3.982 . 0 0 "[ . 1 . 2]" 1
134 2 36 GLU HA 2 37 ARG H 3.500 3.000 4.000 3.522 3.454 3.547 . 0 0 "[ . 1 . 2]" 1
135 2 36 GLU QB 2 37 ARG H 3.500 2.500 4.500 2.557 2.413 2.818 0.087 12 0 "[ . 1 . 2]" 1
136 2 36 GLU QG 2 37 ARG H 4.500 2.500 5.000 3.737 3.419 4.189 . 0 0 "[ . 1 . 2]" 1
137 2 37 ARG H 2 37 ARG QG 3.500 2.500 4.500 3.929 3.067 4.050 . 0 0 "[ . 1 . 2]" 1
138 2 37 ARG QB 2 38 LYS H 3.500 2.500 4.500 2.875 2.713 3.091 . 0 0 "[ . 1 . 2]" 1
139 2 37 ARG QD 2 38 LYS H 4.500 2.500 5.000 5.343 4.858 5.670 0.670 20 4 "[ * . 1 - * +]" 1
140 2 38 LYS H 2 38 LYS HA 2.500 . 3.000 2.876 2.848 2.903 . 0 0 "[ . 1 . 2]" 1
141 2 38 LYS H 2 38 LYS QB 2.500 . 3.500 2.271 2.202 2.337 . 0 0 "[ . 1 . 2]" 1
142 2 38 LYS H 2 38 LYS QG 3.500 2.500 4.500 3.973 3.896 4.013 . 0 0 "[ . 1 . 2]" 1
143 2 38 LYS HA 2 39 ALA H 3.500 3.000 4.000 3.501 3.442 3.535 . 0 0 "[ . 1 . 2]" 1
144 2 38 LYS QB 2 39 ALA H 3.500 2.500 4.500 2.715 2.508 2.896 . 0 0 "[ . 1 . 2]" 1
145 2 38 LYS QG 2 39 ALA H 4.500 2.500 5.000 3.797 3.468 4.214 . 0 0 "[ . 1 . 2]" 1
146 2 39 ALA H 2 39 ALA HA 2.500 . 3.000 2.852 2.803 2.895 . 0 0 "[ . 1 . 2]" 1
147 2 39 ALA H 2 39 ALA MB 2.500 . 3.500 2.246 2.204 2.279 . 0 0 "[ . 1 . 2]" 1
148 2 39 ALA HA 2 40 LEU H 3.500 3.000 4.000 3.526 3.417 3.561 . 0 0 "[ . 1 . 2]" 1
149 2 40 LEU H 2 40 LEU HA 2.500 . 3.000 2.903 2.857 2.948 . 0 0 "[ . 1 . 2]" 1
150 2 40 LEU H 2 40 LEU QB 2.500 . 3.500 2.435 2.320 2.645 . 0 0 "[ . 1 . 2]" 1
151 2 40 LEU H 2 40 LEU MD1 4.500 2.500 5.000 3.714 3.507 3.883 . 0 0 "[ . 1 . 2]" 1
152 2 40 LEU H 2 40 LEU HG 3.500 2.500 4.500 2.538 2.366 2.744 0.134 11 0 "[ . 1 . 2]" 1
153 2 40 LEU HA 2 41 GLU H 3.500 . 5.000 2.214 2.128 2.398 . 0 0 "[ . 1 . 2]" 1
154 2 40 LEU QB 2 41 GLU H 3.500 2.500 4.500 3.042 2.485 3.622 0.015 4 0 "[ . 1 . 2]" 1
155 2 40 LEU MD1 2 41 GLU H 4.500 2.500 5.000 4.971 4.541 5.427 0.427 14 0 "[ . 1 . 2]" 1
156 2 41 GLU H 2 41 GLU QB 2.500 . 3.500 2.379 2.274 2.499 . 0 0 "[ . 1 . 2]" 1
157 2 41 GLU H 2 41 GLU QG 3.500 2.500 4.500 2.501 2.102 2.917 0.398 5 0 "[ . 1 . 2]" 1
158 2 41 GLU HA 2 42 ASP H 3.500 3.000 4.000 3.441 3.236 3.560 . 0 0 "[ . 1 . 2]" 1
159 2 41 GLU QB 2 42 ASP H 3.500 2.500 4.500 2.826 2.382 3.401 0.118 19 0 "[ . 1 . 2]" 1
160 2 41 GLU QG 2 42 ASP H 4.500 2.500 5.000 4.180 3.990 4.397 . 0 0 "[ . 1 . 2]" 1
161 2 42 ASP H 2 42 ASP QB 2.500 . 3.500 3.040 2.559 3.251 . 0 0 "[ . 1 . 2]" 1
162 2 42 ASP QB 2 43 LYS H 3.500 2.500 4.500 2.573 2.042 2.972 0.458 3 0 "[ . 1 . 2]" 1
163 2 43 LYS H 2 43 LYS QB 2.500 . 3.500 2.349 2.184 2.541 . 0 0 "[ . 1 . 2]" 1
164 2 44 LEU H 2 44 LEU HA 2.500 . 3.000 2.826 2.761 2.916 . 0 0 "[ . 1 . 2]" 1
165 2 44 LEU H 2 44 LEU QB 2.500 . 3.500 2.336 2.113 2.576 . 0 0 "[ . 1 . 2]" 1
166 2 44 LEU HA 2 45 ALA H 3.500 . 5.000 2.236 2.123 2.376 . 0 0 "[ . 1 . 2]" 1
167 2 44 LEU QB 2 45 ALA H 3.500 2.500 4.500 2.862 2.497 3.211 0.003 13 0 "[ . 1 . 2]" 1
168 2 44 LEU MD1 2 45 ALA H 4.500 2.500 5.000 4.716 4.268 5.053 0.053 6 0 "[ . 1 . 2]" 1
169 2 44 LEU MD2 2 45 ALA H 4.500 2.500 5.000 4.177 3.445 4.698 . 0 0 "[ . 1 . 2]" 1
170 2 44 LEU HG 2 45 ALA H 4.500 2.500 5.000 4.177 3.406 5.078 0.078 7 0 "[ . 1 . 2]" 1
171 2 45 ALA H 2 45 ALA HA 2.500 . 3.000 2.871 2.805 2.914 . 0 0 "[ . 1 . 2]" 1
172 2 45 ALA H 2 45 ALA MB 2.500 . 3.500 2.261 2.228 2.315 . 0 0 "[ . 1 . 2]" 1
173 2 46 ASP H 2 46 ASP HA 2.500 . 3.000 2.910 2.848 2.934 . 0 0 "[ . 1 . 2]" 1
174 2 46 ASP H 2 46 ASP QB 2.500 . 3.500 2.702 2.403 2.900 . 0 0 "[ . 1 . 2]" 1
175 2 46 ASP HA 2 47 LYS H 3.500 . 5.000 2.702 2.420 3.597 . 0 0 "[ . 1 . 2]" 1
176 2 46 ASP QB 2 47 LYS H 3.500 2.500 4.500 2.300 1.880 3.056 0.620 20 1 "[ . 1 . +]" 1
177 2 47 LYS H 2 47 LYS QB 2.500 . 3.500 2.327 2.216 2.858 . 0 0 "[ . 1 . 2]" 1
178 2 47 LYS H 2 47 LYS QD 4.500 2.500 5.000 4.436 4.256 5.027 0.027 3 0 "[ . 1 . 2]" 1
179 2 47 LYS H 2 47 LYS QG 3.500 2.500 4.500 3.996 3.931 4.200 . 0 0 "[ . 1 . 2]" 1
180 2 47 LYS HA 2 48 GLN H 3.500 . 5.000 2.154 2.122 2.236 . 0 0 "[ . 1 . 2]" 1
181 2 47 LYS QB 2 48 GLN H 3.500 2.500 4.500 3.791 3.584 3.982 . 0 0 "[ . 1 . 2]" 1
182 2 47 LYS QD 2 48 GLN H 4.500 2.500 5.000 4.815 3.942 5.395 0.395 20 0 "[ . 1 . 2]" 1
183 2 47 LYS QG 2 48 GLN H 4.500 2.500 5.000 2.865 2.405 3.468 0.095 12 0 "[ . 1 . 2]" 1
184 2 49 GLU H 2 49 GLU HA 2.500 . 3.000 2.844 2.781 2.905 . 0 0 "[ . 1 . 2]" 1
185 2 49 GLU H 2 49 GLU QB 2.500 . 3.500 2.472 2.144 2.638 . 0 0 "[ . 1 . 2]" 1
186 2 49 GLU HA 2 50 HIS H 3.500 . 5.000 3.525 3.471 3.579 . 0 0 "[ . 1 . 2]" 1
187 2 49 GLU QG 2 50 HIS H 4.500 2.500 5.000 3.923 3.718 4.217 . 0 0 "[ . 1 . 2]" 1
188 2 50 HIS H 2 50 HIS HA 2.500 . 3.000 2.259 2.244 2.267 . 0 0 "[ . 1 . 2]" 1
189 2 50 HIS H 2 50 HIS QB 2.500 . 3.500 3.170 2.926 3.379 . 0 0 "[ . 1 . 2]" 1
190 2 50 HIS HA 2 51 LEU H 3.500 . 5.000 3.440 2.865 3.555 . 0 0 "[ . 1 . 2]" 1
191 2 51 LEU H 2 51 LEU QB 2.500 . 3.500 2.970 2.840 3.168 . 0 0 "[ . 1 . 2]" 1
192 2 51 LEU QB 2 52 ASP H 3.500 2.500 4.500 2.599 1.739 3.603 0.761 10 2 "[ - + . 2]" 1
193 2 52 ASP QB 2 53 GLY H 3.500 2.500 4.500 2.370 1.808 2.902 0.692 4 2 "[ +. - 1 . 2]" 1
194 2 53 GLY H 2 53 GLY QA 2.500 . 3.000 2.298 2.212 2.501 . 0 0 "[ . 1 . 2]" 1
195 2 53 GLY QA 2 54 ALA H 3.500 3.000 4.000 2.624 2.105 2.928 0.895 16 6 "[* . 1* - *+ *]" 1
196 2 54 ALA H 2 54 ALA HA 2.500 . 3.000 2.888 2.794 2.950 . 0 0 "[ . 1 . 2]" 1
197 2 54 ALA H 2 54 ALA MB 2.500 . 3.500 2.377 2.191 2.767 . 0 0 "[ . 1 . 2]" 1
198 2 55 LEU H 2 55 LEU HA 2.500 . 3.000 2.887 2.811 2.932 . 0 0 "[ . 1 . 2]" 1
199 2 55 LEU H 2 55 LEU QB 2.500 . 3.500 2.441 2.184 2.581 . 0 0 "[ . 1 . 2]" 1
200 2 55 LEU HA 2 56 ARG H 3.500 3.000 4.000 3.313 2.684 3.567 0.316 8 0 "[ . 1 . 2]" 1
201 2 56 ARG HA 2 57 TYR H 3.500 3.000 4.000 3.376 3.008 3.588 . 0 0 "[ . 1 . 2]" 1
202 2 56 ARG QB 2 57 TYR H 3.500 2.500 4.500 3.065 2.130 3.950 0.370 6 0 "[ . 1 . 2]" 1
203 2 56 ARG QG 2 57 TYR H 4.500 2.500 5.000 4.092 2.657 4.602 . 0 0 "[ . 1 . 2]" 1
204 2 57 TYR H 2 57 TYR HA 2.500 . 3.000 2.931 2.898 2.948 . 0 0 "[ . 1 . 2]" 1
205 2 57 TYR H 2 57 TYR QB 2.500 . 3.500 2.628 2.362 2.765 . 0 0 "[ . 1 . 2]" 1
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