NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584077 |
2ml9   |
19809 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ml9
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 164
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 116.826
_Distance_constraint_stats_list.Viol_max 0.336
_Distance_constraint_stats_list.Viol_rms 0.0162
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0958
_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 6 ILE 2.128 0.212 11 0 "[ . 1 . 2]"
1 7 LYS 2.120 0.212 11 0 "[ . 1 . 2]"
1 8 GLU 0.027 0.027 6 0 "[ . 1 . 2]"
1 9 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LYS 0.034 0.034 13 0 "[ . 1 . 2]"
1 11 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.368 0.160 14 0 "[ . 1 . 2]"
1 13 LYS 0.176 0.064 16 0 "[ . 1 . 2]"
1 14 ASP 0.120 0.064 16 0 "[ . 1 . 2]"
1 15 GLU 0.049 0.049 4 0 "[ . 1 . 2]"
1 16 ILE 0.368 0.160 14 0 "[ . 1 . 2]"
1 17 LYS 0.055 0.035 14 0 "[ . 1 . 2]"
1 18 ARG 0.017 0.017 16 0 "[ . 1 . 2]"
1 19 GLU 0.049 0.049 4 0 "[ . 1 . 2]"
1 20 TYR 0.068 0.068 10 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLU 0.017 0.017 16 0 "[ . 1 . 2]"
1 23 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLU 0.633 0.157 18 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 SER 0.565 0.157 18 0 "[ . 1 . 2]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ILE 0.557 0.210 20 0 "[ . 1 . 2]"
1 30 LYS 0.557 0.210 20 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 HIS 0.025 0.025 13 0 "[ . 1 . 2]"
1 38 GLN 0.025 0.025 13 0 "[ . 1 . 2]"
1 39 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLU 0.101 0.101 19 0 "[ . 1 . 2]"
1 48 ASN 0.101 0.101 19 0 "[ . 1 . 2]"
1 49 VAL 0.680 0.336 15 0 "[ . 1 . 2]"
1 50 LYS 0.465 0.196 12 0 "[ . 1 . 2]"
1 51 ARG 0.689 0.336 15 0 "[ . 1 . 2]"
1 52 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 SER 0.954 0.196 12 0 "[ . 1 . 2]"
1 54 VAL 0.083 0.073 4 0 "[ . 1 . 2]"
1 55 VAL 0.083 0.073 4 0 "[ . 1 . 2]"
1 56 VAL 0.570 0.163 13 0 "[ . 1 . 2]"
1 57 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 ILE H 1 8 GLU H 6.000 . 6.000 4.123 3.724 4.355 . 0 0 "[ . 1 . 2]" 1
2 1 6 ILE HA 1 7 LYS H 3.600 . 3.600 3.536 3.489 3.552 . 0 0 "[ . 1 . 2]" 1
3 1 6 ILE HA 1 8 GLU H 6.000 . 6.000 4.352 4.091 4.628 . 0 0 "[ . 1 . 2]" 1
4 1 6 ILE HA 1 10 LYS H 6.000 . 6.000 5.086 4.258 6.034 0.034 13 0 "[ . 1 . 2]" 1
5 1 6 ILE HB 1 7 LYS H 3.600 . 3.600 3.282 2.484 3.812 0.212 11 0 "[ . 1 . 2]" 1
6 1 7 LYS H 1 8 GLU H 3.600 . 3.600 2.665 2.385 2.733 . 0 0 "[ . 1 . 2]" 1
7 1 7 LYS HA 1 8 GLU H 6.000 . 6.000 3.530 3.441 3.556 . 0 0 "[ . 1 . 2]" 1
8 1 7 LYS HA 1 9 LEU H 6.000 . 6.000 4.006 3.426 4.443 . 0 0 "[ . 1 . 2]" 1
9 1 7 LYS QB 1 8 GLU H 3.600 . 3.600 2.622 2.414 3.627 0.027 6 0 "[ . 1 . 2]" 1
10 1 8 GLU HA 1 9 LEU H 6.000 . 6.000 3.452 3.145 3.549 . 0 0 "[ . 1 . 2]" 1
11 1 8 GLU QB 1 9 LEU H 6.000 . 6.000 2.878 2.501 3.878 . 0 0 "[ . 1 . 2]" 1
12 1 9 LEU H 1 10 LYS H 6.000 . 6.000 2.686 2.645 2.712 . 0 0 "[ . 1 . 2]" 1
13 1 9 LEU HA 1 10 LYS H 6.000 . 6.000 3.536 3.495 3.548 . 0 0 "[ . 1 . 2]" 1
14 1 10 LYS H 1 11 MET H 6.000 . 6.000 2.684 2.406 2.834 . 0 0 "[ . 1 . 2]" 1
15 1 10 LYS HA 1 11 MET H 3.600 . 3.600 3.529 3.359 3.555 . 0 0 "[ . 1 . 2]" 1
16 1 11 MET H 1 12 SER H 6.000 . 6.000 2.755 2.513 3.264 . 0 0 "[ . 1 . 2]" 1
17 1 11 MET HA 1 12 SER H 3.600 . 3.600 3.319 2.796 3.560 . 0 0 "[ . 1 . 2]" 1
18 1 11 MET QB 1 12 SER H 6.000 . 6.000 3.148 2.412 4.035 . 0 0 "[ . 1 . 2]" 1
19 1 12 SER H 1 13 LYS H 6.000 . 6.000 3.476 2.395 4.644 . 0 0 "[ . 1 . 2]" 1
20 1 12 SER HA 1 13 LYS H 3.600 . 3.600 2.797 2.156 3.543 . 0 0 "[ . 1 . 2]" 1
21 1 12 SER HA 1 14 ASP H 6.000 . 6.000 3.886 3.164 4.482 . 0 0 "[ . 1 . 2]" 1
22 1 12 SER HA 1 16 ILE H 6.000 . 6.000 5.398 4.158 6.160 0.160 14 0 "[ . 1 . 2]" 1
23 1 12 SER QB 1 13 LYS H 6.000 . 6.000 3.339 2.528 4.028 . 0 0 "[ . 1 . 2]" 1
24 1 13 LYS H 1 13 LYS QB 3.600 . 3.600 2.348 2.216 2.675 . 0 0 "[ . 1 . 2]" 1
25 1 13 LYS HA 1 14 ASP H 3.600 . 3.600 3.514 3.425 3.554 . 0 0 "[ . 1 . 2]" 1
26 1 13 LYS HA 1 15 GLU H 6.000 . 6.000 4.178 3.834 4.396 . 0 0 "[ . 1 . 2]" 1
27 1 13 LYS HA 1 16 ILE H 6.000 . 6.000 3.572 3.303 3.892 . 0 0 "[ . 1 . 2]" 1
28 1 13 LYS HA 1 17 LYS H 6.000 . 6.000 4.967 4.122 6.035 0.035 14 0 "[ . 1 . 2]" 1
29 1 13 LYS QB 1 14 ASP H 3.600 . 3.600 2.822 2.452 3.664 0.064 16 0 "[ . 1 . 2]" 1
30 1 14 ASP H 1 14 ASP QB 3.600 . 3.600 2.320 2.235 2.617 . 0 0 "[ . 1 . 2]" 1
31 1 14 ASP H 1 15 GLU H 3.600 . 3.600 2.616 2.436 2.664 . 0 0 "[ . 1 . 2]" 1
32 1 14 ASP HA 1 15 GLU H 6.000 . 6.000 3.518 3.463 3.543 . 0 0 "[ . 1 . 2]" 1
33 1 14 ASP HA 1 18 ARG H 6.000 . 6.000 4.666 3.972 5.817 . 0 0 "[ . 1 . 2]" 1
34 1 14 ASP QB 1 15 GLU H 6.000 . 6.000 2.761 2.562 3.597 . 0 0 "[ . 1 . 2]" 1
35 1 15 GLU H 1 15 GLU QB 3.600 . 3.600 2.287 2.218 2.421 . 0 0 "[ . 1 . 2]" 1
36 1 15 GLU H 1 16 ILE H 6.000 . 6.000 2.704 2.600 2.807 . 0 0 "[ . 1 . 2]" 1
37 1 15 GLU HA 1 16 ILE H 6.000 . 6.000 3.518 3.438 3.569 . 0 0 "[ . 1 . 2]" 1
38 1 15 GLU HA 1 18 ARG H 6.000 . 6.000 3.519 3.273 4.217 . 0 0 "[ . 1 . 2]" 1
39 1 15 GLU HA 1 19 GLU H 6.000 . 6.000 4.672 4.100 6.049 0.049 4 0 "[ . 1 . 2]" 1
40 1 15 GLU QB 1 16 ILE H 6.000 . 6.000 2.683 2.297 3.467 . 0 0 "[ . 1 . 2]" 1
41 1 16 ILE H 1 17 LYS H 6.000 . 6.000 2.659 2.536 2.723 . 0 0 "[ . 1 . 2]" 1
42 1 16 ILE HA 1 17 LYS H 6.000 . 6.000 3.531 3.467 3.555 . 0 0 "[ . 1 . 2]" 1
43 1 16 ILE HA 1 19 GLU H 6.000 . 6.000 3.433 3.105 3.657 . 0 0 "[ . 1 . 2]" 1
44 1 16 ILE HA 1 20 TYR H 6.000 . 6.000 4.802 4.353 5.917 . 0 0 "[ . 1 . 2]" 1
45 1 17 LYS H 1 18 ARG H 3.600 . 3.600 2.697 2.610 3.063 . 0 0 "[ . 1 . 2]" 1
46 1 17 LYS HA 1 18 ARG H 6.000 . 6.000 3.534 3.497 3.570 . 0 0 "[ . 1 . 2]" 1
47 1 17 LYS HA 1 19 GLU H 6.000 . 6.000 4.264 3.878 4.599 . 0 0 "[ . 1 . 2]" 1
48 1 17 LYS HA 1 20 TYR H 6.000 . 6.000 3.526 3.277 3.874 . 0 0 "[ . 1 . 2]" 1
49 1 18 ARG H 1 19 GLU H 3.600 . 3.600 2.658 2.474 2.803 . 0 0 "[ . 1 . 2]" 1
50 1 18 ARG HA 1 19 GLU H 6.000 . 6.000 3.521 3.435 3.551 . 0 0 "[ . 1 . 2]" 1
51 1 18 ARG HA 1 20 TYR H 6.000 . 6.000 4.101 3.554 4.426 . 0 0 "[ . 1 . 2]" 1
52 1 18 ARG HA 1 21 LYS H 6.000 . 6.000 3.487 3.139 3.771 . 0 0 "[ . 1 . 2]" 1
53 1 18 ARG HA 1 22 GLU H 6.000 . 6.000 4.824 3.936 6.017 0.017 16 0 "[ . 1 . 2]" 1
54 1 18 ARG QB 1 19 GLU H 3.600 . 3.600 2.720 2.454 3.448 . 0 0 "[ . 1 . 2]" 1
55 1 19 GLU H 1 20 TYR H 6.000 . 6.000 2.673 2.492 2.935 . 0 0 "[ . 1 . 2]" 1
56 1 19 GLU HA 1 20 TYR H 6.000 . 6.000 3.509 3.423 3.562 . 0 0 "[ . 1 . 2]" 1
57 1 19 GLU HA 1 22 GLU H 6.000 . 6.000 3.445 3.238 4.017 . 0 0 "[ . 1 . 2]" 1
58 1 19 GLU QB 1 20 TYR H 3.600 . 3.600 2.707 2.378 3.057 . 0 0 "[ . 1 . 2]" 1
59 1 20 TYR H 1 21 LYS H 6.000 . 6.000 2.669 2.527 2.749 . 0 0 "[ . 1 . 2]" 1
60 1 20 TYR HA 1 22 GLU H 6.000 . 6.000 4.262 3.860 4.547 . 0 0 "[ . 1 . 2]" 1
61 1 20 TYR HA 1 23 MET H 6.000 . 6.000 3.507 3.143 3.858 . 0 0 "[ . 1 . 2]" 1
62 1 20 TYR HA 1 24 GLU H 6.000 . 6.000 4.909 4.191 6.068 0.068 10 0 "[ . 1 . 2]" 1
63 1 20 TYR QB 1 21 LYS H . . 3.600 2.647 2.460 3.329 . 0 0 "[ . 1 . 2]" 1
64 1 21 LYS H 1 21 LYS QB 2.700 . 2.700 2.298 2.220 2.495 . 0 0 "[ . 1 . 2]" 1
65 1 21 LYS H 1 22 GLU H 6.000 . 6.000 2.638 2.578 2.705 . 0 0 "[ . 1 . 2]" 1
66 1 21 LYS HA 1 22 GLU H 6.000 . 6.000 3.523 3.426 3.555 . 0 0 "[ . 1 . 2]" 1
67 1 21 LYS HA 1 24 GLU H 6.000 . 6.000 3.524 3.267 4.275 . 0 0 "[ . 1 . 2]" 1
68 1 21 LYS HA 1 25 GLY H 6.000 . 6.000 4.706 3.732 5.614 . 0 0 "[ . 1 . 2]" 1
69 1 21 LYS QB 1 22 GLU H 6.000 . 6.000 2.678 2.483 3.558 . 0 0 "[ . 1 . 2]" 1
70 1 22 GLU H 1 23 MET H 3.600 . 3.600 2.634 2.426 2.777 . 0 0 "[ . 1 . 2]" 1
71 1 22 GLU HA 1 24 GLU H 6.000 . 6.000 4.288 4.089 4.689 . 0 0 "[ . 1 . 2]" 1
72 1 22 GLU HA 1 25 GLY H 6.000 . 6.000 3.386 3.064 3.701 . 0 0 "[ . 1 . 2]" 1
73 1 23 MET H 1 24 GLU H 3.600 . 3.600 2.673 2.599 2.831 . 0 0 "[ . 1 . 2]" 1
74 1 23 MET HA 1 24 GLU H 3.600 . 3.600 3.539 3.511 3.576 . 0 0 "[ . 1 . 2]" 1
75 1 23 MET HA 1 25 GLY H 6.000 . 6.000 4.250 3.428 4.938 . 0 0 "[ . 1 . 2]" 1
76 1 23 MET QB 1 24 GLU H 6.000 . 6.000 2.610 2.276 3.372 . 0 0 "[ . 1 . 2]" 1
77 1 24 GLU HA 1 25 GLY H 3.600 . 3.600 3.484 3.219 3.571 . 0 0 "[ . 1 . 2]" 1
78 1 24 GLU HA 1 26 SER H 6.000 . 6.000 5.182 3.321 6.157 0.157 18 0 "[ . 1 . 2]" 1
79 1 24 GLU QB 1 25 GLY H 6.000 . 6.000 2.814 2.319 3.673 . 0 0 "[ . 1 . 2]" 1
80 1 25 GLY H 1 26 SER H 6.000 . 6.000 3.571 2.350 4.620 . 0 0 "[ . 1 . 2]" 1
81 1 28 GLU H 1 29 ILE H 3.600 . 3.600 2.525 2.299 2.798 . 0 0 "[ . 1 . 2]" 1
82 1 28 GLU HA 1 29 ILE H 6.000 . 6.000 3.437 3.342 3.562 . 0 0 "[ . 1 . 2]" 1
83 1 28 GLU HA 1 30 LYS H 6.000 . 6.000 4.105 3.209 4.849 . 0 0 "[ . 1 . 2]" 1
84 1 28 GLU QB 1 29 ILE H 6.000 . 6.000 3.083 2.411 3.788 . 0 0 "[ . 1 . 2]" 1
85 1 29 ILE H 1 30 LYS H 3.600 . 3.600 2.649 2.045 2.763 . 0 0 "[ . 1 . 2]" 1
86 1 29 ILE HA 1 30 LYS H 6.000 . 6.000 3.516 3.306 3.553 . 0 0 "[ . 1 . 2]" 1
87 1 29 ILE HB 1 30 LYS H 3.600 . 3.600 2.875 2.494 3.810 0.210 20 0 "[ . 1 . 2]" 1
88 1 30 LYS HA 1 31 SER H 6.000 . 6.000 3.465 3.336 3.537 . 0 0 "[ . 1 . 2]" 1
89 1 30 LYS QB 1 31 SER H 3.600 . 3.600 2.963 2.521 3.507 . 0 0 "[ . 1 . 2]" 1
90 1 31 SER QB 1 32 LYS H 3.600 . 3.600 3.030 2.451 3.599 . 0 0 "[ . 1 . 2]" 1
91 1 32 LYS H 1 33 ARG H 3.600 . 3.600 2.634 2.408 2.717 . 0 0 "[ . 1 . 2]" 1
92 1 32 LYS HA 1 33 ARG H 6.000 . 6.000 3.515 3.408 3.551 . 0 0 "[ . 1 . 2]" 1
93 1 32 LYS QB 1 33 ARG H 6.000 . 6.000 2.699 2.444 3.645 . 0 0 "[ . 1 . 2]" 1
94 1 33 ARG H 1 34 ARG H 3.600 . 3.600 2.623 2.528 2.703 . 0 0 "[ . 1 . 2]" 1
95 1 33 ARG HA 1 34 ARG H 3.600 . 3.600 3.515 3.445 3.555 . 0 0 "[ . 1 . 2]" 1
96 1 33 ARG HA 1 36 PHE H 6.000 . 6.000 3.522 3.221 3.779 . 0 0 "[ . 1 . 2]" 1
97 1 33 ARG QB 1 34 ARG H 6.000 . 6.000 2.683 2.473 2.976 . 0 0 "[ . 1 . 2]" 1
98 1 35 GLN H 1 36 PHE H 3.600 . 3.600 2.725 2.440 3.076 . 0 0 "[ . 1 . 2]" 1
99 1 35 GLN HA 1 36 PHE H 3.600 . 3.600 3.518 3.414 3.576 . 0 0 "[ . 1 . 2]" 1
100 1 35 GLN QB 1 36 PHE H 3.600 . 3.600 2.690 2.241 3.553 . 0 0 "[ . 1 . 2]" 1
101 1 36 PHE H 1 36 PHE QB 3.600 . 3.600 2.302 2.243 2.372 . 0 0 "[ . 1 . 2]" 1
102 1 36 PHE H 1 37 HIS H 6.000 . 6.000 2.637 2.530 2.720 . 0 0 "[ . 1 . 2]" 1
103 1 36 PHE HA 1 37 HIS H 3.600 . 3.600 3.522 3.433 3.559 . 0 0 "[ . 1 . 2]" 1
104 1 36 PHE HA 1 39 GLU H 6.000 . 6.000 3.448 3.136 3.736 . 0 0 "[ . 1 . 2]" 1
105 1 36 PHE QB 1 37 HIS H 3.600 . 3.600 2.631 2.431 3.018 . 0 0 "[ . 1 . 2]" 1
106 1 37 HIS H 1 38 GLN H 3.600 . 3.600 2.666 2.464 2.843 . 0 0 "[ . 1 . 2]" 1
107 1 37 HIS HA 1 38 GLN H 6.000 . 6.000 3.488 3.416 3.547 . 0 0 "[ . 1 . 2]" 1
108 1 37 HIS HA 1 40 ILE H 6.000 . 6.000 3.459 3.213 3.812 . 0 0 "[ . 1 . 2]" 1
109 1 37 HIS QB 1 38 GLN H 3.600 . 3.600 2.870 2.539 3.625 0.025 13 0 "[ . 1 . 2]" 1
110 1 38 GLN H 1 39 GLU H 6.000 . 6.000 2.580 2.519 2.633 . 0 0 "[ . 1 . 2]" 1
111 1 38 GLN HA 1 39 GLU H 6.000 . 6.000 3.499 3.447 3.545 . 0 0 "[ . 1 . 2]" 1
112 1 39 GLU H 1 40 ILE H 3.600 . 3.600 2.610 2.564 2.658 . 0 0 "[ . 1 . 2]" 1
113 1 39 GLU HA 1 40 ILE H 6.000 . 6.000 3.516 3.420 3.551 . 0 0 "[ . 1 . 2]" 1
114 1 39 GLU HA 1 43 ARG H 6.000 . 6.000 5.092 4.108 5.782 . 0 0 "[ . 1 . 2]" 1
115 1 40 ILE HA 1 41 GLN H 3.600 . 3.600 3.524 3.408 3.555 . 0 0 "[ . 1 . 2]" 1
116 1 40 ILE HA 1 43 ARG H 6.000 . 6.000 3.554 3.190 3.934 . 0 0 "[ . 1 . 2]" 1
117 1 40 ILE HB 1 41 GLN H 6.000 . 6.000 2.827 2.492 4.056 . 0 0 "[ . 1 . 2]" 1
118 1 41 GLN H 1 41 GLN QB 3.600 . 3.600 2.301 2.225 2.452 . 0 0 "[ . 1 . 2]" 1
119 1 41 GLN H 1 42 SER H 6.000 . 6.000 2.640 2.588 2.739 . 0 0 "[ . 1 . 2]" 1
120 1 41 GLN HA 1 42 SER H 3.600 . 3.600 3.502 3.402 3.553 . 0 0 "[ . 1 . 2]" 1
121 1 41 GLN HA 1 43 ARG H 6.000 . 6.000 3.806 3.417 4.488 . 0 0 "[ . 1 . 2]" 1
122 1 41 GLN QB 1 42 SER H 3.600 . 3.600 2.729 2.457 3.111 . 0 0 "[ . 1 . 2]" 1
123 1 42 SER H 1 43 ARG H 6.000 . 6.000 2.586 2.518 2.669 . 0 0 "[ . 1 . 2]" 1
124 1 42 SER QB 1 43 ARG H 6.000 . 6.000 3.235 2.511 3.695 . 0 0 "[ . 1 . 2]" 1
125 1 43 ARG H 1 44 ASN H 3.600 . 3.600 2.724 2.430 3.074 . 0 0 "[ . 1 . 2]" 1
126 1 43 ARG HA 1 44 ASN H 3.600 . 3.600 3.199 2.923 3.552 . 0 0 "[ . 1 . 2]" 1
127 1 43 ARG QB 1 44 ASN H 6.000 . 6.000 3.388 2.495 3.816 . 0 0 "[ . 1 . 2]" 1
128 1 44 ASN H 1 45 MET H 6.000 . 6.000 3.654 2.601 4.640 . 0 0 "[ . 1 . 2]" 1
129 1 44 ASN HA 1 45 MET H 3.600 . 3.600 2.616 2.181 3.545 . 0 0 "[ . 1 . 2]" 1
130 1 44 ASN HA 1 46 ARG H 6.000 . 6.000 3.730 3.049 4.537 . 0 0 "[ . 1 . 2]" 1
131 1 44 ASN QB 1 45 MET H 6.000 . 6.000 3.469 2.483 4.040 . 0 0 "[ . 1 . 2]" 1
132 1 45 MET H 1 46 ARG H 3.600 . 3.600 2.556 2.475 2.650 . 0 0 "[ . 1 . 2]" 1
133 1 45 MET HA 1 46 ARG H 3.600 . 3.600 3.495 3.409 3.549 . 0 0 "[ . 1 . 2]" 1
134 1 45 MET QB 1 46 ARG H 3.600 . 3.600 2.874 2.515 3.403 . 0 0 "[ . 1 . 2]" 1
135 1 46 ARG H 1 46 ARG QB 3.600 . 3.600 2.339 2.225 2.519 . 0 0 "[ . 1 . 2]" 1
136 1 46 ARG H 1 47 GLU H 3.600 . 3.600 2.696 2.621 2.756 . 0 0 "[ . 1 . 2]" 1
137 1 46 ARG HA 1 47 GLU H 6.000 . 6.000 3.491 3.294 3.553 . 0 0 "[ . 1 . 2]" 1
138 1 47 GLU H 1 48 ASN H 6.000 . 6.000 2.618 2.438 2.725 . 0 0 "[ . 1 . 2]" 1
139 1 47 GLU HA 1 48 ASN H 3.600 . 3.600 3.452 3.269 3.552 . 0 0 "[ . 1 . 2]" 1
140 1 47 GLU QB 1 48 ASN H 3.600 . 3.600 2.979 2.527 3.701 0.101 19 0 "[ . 1 . 2]" 1
141 1 48 ASN H 1 49 VAL H 6.000 . 6.000 2.617 2.423 2.688 . 0 0 "[ . 1 . 2]" 1
142 1 48 ASN HA 1 49 VAL H 3.600 . 3.600 3.479 3.248 3.550 . 0 0 "[ . 1 . 2]" 1
143 1 48 ASN QB 1 49 VAL H 6.000 . 6.000 2.840 2.525 3.698 . 0 0 "[ . 1 . 2]" 1
144 1 49 VAL H 1 50 LYS H 6.000 . 6.000 4.146 2.805 4.658 . 0 0 "[ . 1 . 2]" 1
145 1 49 VAL HA 1 50 LYS H 6.000 . 6.000 2.362 2.132 3.393 . 0 0 "[ . 1 . 2]" 1
146 1 49 VAL HA 1 51 ARG H 6.000 . 6.000 4.866 3.191 6.336 0.336 15 0 "[ . 1 . 2]" 1
147 1 49 VAL HB 1 50 LYS H 6.000 . 6.000 3.793 1.764 4.450 0.036 19 0 "[ . 1 . 2]" 1
148 1 50 LYS H 1 50 LYS QB 3.600 . 3.600 2.722 2.229 3.353 . 0 0 "[ . 1 . 2]" 1
149 1 50 LYS HA 1 51 ARG H 6.000 . 6.000 2.686 2.152 3.554 . 0 0 "[ . 1 . 2]" 1
150 1 50 LYS HA 1 53 SER H 6.000 . 6.000 5.248 3.344 6.196 0.196 12 0 "[ . 1 . 2]" 1
151 1 50 LYS QB 1 51 ARG H 6.000 . 6.000 3.386 1.755 4.049 0.045 15 0 "[ . 1 . 2]" 1
152 1 51 ARG HA 1 52 SER H 3.600 . 3.600 3.118 2.141 3.578 . 0 0 "[ . 1 . 2]" 1
153 1 51 ARG QB 1 52 SER H 6.000 . 6.000 3.149 2.087 4.037 . 0 0 "[ . 1 . 2]" 1
154 1 52 SER HA 1 53 SER H 3.600 . 3.600 3.065 2.235 3.574 . 0 0 "[ . 1 . 2]" 1
155 1 52 SER QB 1 53 SER H 6.000 . 6.000 3.343 1.902 4.039 . 0 0 "[ . 1 . 2]" 1
156 1 53 SER H 1 53 SER QB 3.600 . 3.600 2.640 2.216 3.192 . 0 0 "[ . 1 . 2]" 1
157 1 53 SER H 1 54 VAL H 6.000 . 6.000 3.423 1.878 4.629 . 0 0 "[ . 1 . 2]" 1
158 1 53 SER HA 1 54 VAL H 3.600 . 3.600 2.666 2.138 3.550 . 0 0 "[ . 1 . 2]" 1
159 1 53 SER HA 1 56 VAL H 6.000 . 6.000 4.943 3.174 6.163 0.163 13 0 "[ . 1 . 2]" 1
160 1 53 SER QB 1 54 VAL H 6.000 . 6.000 3.456 2.586 4.065 . 0 0 "[ . 1 . 2]" 1
161 1 54 VAL HB 1 55 VAL H 6.000 . 6.000 3.265 1.727 4.436 0.073 4 0 "[ . 1 . 2]" 1
162 1 55 VAL HB 1 56 VAL H 6.000 . 6.000 3.884 2.466 4.487 . 0 0 "[ . 1 . 2]" 1
163 1 56 VAL HA 1 57 ALA H 3.600 . 3.600 2.466 2.147 3.557 . 0 0 "[ . 1 . 2]" 1
164 1 57 ALA HA 1 58 ASN H 6.000 . 6.000 2.552 2.145 3.577 . 0 0 "[ . 1 . 2]" 1
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