NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
401508 |
1vtp   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vtp
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 160
_Distance_constraint_stats_list.Viol_count 596
_Distance_constraint_stats_list.Viol_total 561.952
_Distance_constraint_stats_list.Viol_max 0.256
_Distance_constraint_stats_list.Viol_rms 0.0232
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0471
_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 SER 0.053 0.026 1 0 "[ . 1 . 2]"
1 2 GLU 0.169 0.058 1 0 "[ . 1 . 2]"
1 3 TYR 0.569 0.058 1 0 "[ . 1 . 2]"
1 4 ALA 0.556 0.177 1 0 "[ . 1 . 2]"
1 5 SER 0.970 0.094 8 0 "[ . 1 . 2]"
1 6 LYS 1.215 0.094 8 0 "[ . 1 . 2]"
1 7 VAL 4.863 0.177 1 0 "[ . 1 . 2]"
1 8 ASP 3.311 0.157 6 0 "[ . 1 . 2]"
1 9 GLU 1.355 0.096 8 0 "[ . 1 . 2]"
1 10 TYR 1.005 0.096 8 0 "[ . 1 . 2]"
1 11 VAL 1.150 0.256 20 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLU 1.757 0.061 4 0 "[ . 1 . 2]"
1 14 VAL 2.475 0.079 10 0 "[ . 1 . 2]"
1 15 GLU 3.961 0.104 12 0 "[ . 1 . 2]"
1 16 ASN 3.913 0.101 1 0 "[ . 1 . 2]"
1 17 ASP 4.318 0.101 1 0 "[ . 1 . 2]"
1 18 LEU 7.030 0.146 4 0 "[ . 1 . 2]"
1 19 GLN 1.746 0.112 2 0 "[ . 1 . 2]"
1 20 LYS 1.013 0.052 7 0 "[ . 1 . 2]"
1 21 SER 2.828 0.098 3 0 "[ . 1 . 2]"
1 22 LYS 0.357 0.049 6 0 "[ . 1 . 2]"
1 23 VAL 0.887 0.081 6 0 "[ . 1 . 2]"
1 24 ALA 0.787 0.081 6 0 "[ . 1 . 2]"
1 25 VAL 0.169 0.042 8 0 "[ . 1 . 2]"
1 26 SER 0.050 0.042 8 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER HA 1 2 GLU H 0.000 . 3.500 2.446 2.142 3.526 0.026 1 0 "[ . 1 . 2]" 1
2 1 1 SER QB 1 2 GLU H 0.000 . 6.000 2.994 2.026 4.072 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER QB 1 3 TYR H 0.000 . 6.000 4.632 3.959 5.426 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLU H 1 3 TYR H 0.000 . 5.000 4.089 3.031 4.573 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLU HA 1 3 TYR H 0.000 . 2.700 2.230 2.098 2.758 0.058 1 0 "[ . 1 . 2]" 1
6 1 3 TYR H 1 3 TYR HB2 0.000 . 3.500 2.540 2.122 3.549 0.049 7 0 "[ . 1 . 2]" 1
7 1 3 TYR H 1 3 TYR HB3 0.000 . 3.500 3.216 2.857 3.547 0.047 12 0 "[ . 1 . 2]" 1
8 1 3 TYR H 1 4 ALA H 0.000 . 5.000 3.599 2.359 4.614 . 0 0 "[ . 1 . 2]" 1
9 1 3 TYR HA 1 4 ALA H 0.000 . 3.500 2.701 2.059 3.511 0.011 4 0 "[ . 1 . 2]" 1
10 1 3 TYR HA 1 6 LYS H 0.000 . 6.000 4.690 3.378 5.766 . 0 0 "[ . 1 . 2]" 1
11 1 3 TYR HA 1 6 LYS QB 0.000 . 6.000 4.385 2.556 5.428 . 0 0 "[ . 1 . 2]" 1
12 1 3 TYR HB3 1 4 ALA H 0.000 . 5.000 3.574 2.177 4.432 . 0 0 "[ . 1 . 2]" 1
13 1 3 TYR QD 1 7 VAL QG 0.000 . 9.500 3.466 2.121 4.681 . 0 0 "[ . 1 . 2]" 1
14 1 4 ALA HA 1 5 SER H 0.000 . 5.000 2.868 2.060 3.552 . 0 0 "[ . 1 . 2]" 1
15 1 4 ALA HA 1 7 VAL HB 0.000 . 3.500 3.395 2.818 3.677 0.177 1 0 "[ . 1 . 2]" 1
16 1 4 ALA HA 1 7 VAL QG 0.000 . 7.500 2.435 1.760 3.296 . 0 0 "[ . 1 . 2]" 1
17 1 5 SER H 1 6 LYS H 0.000 . 3.500 2.913 2.206 3.594 0.094 8 0 "[ . 1 . 2]" 1
18 1 5 SER HA 1 6 LYS H 0.000 . 3.500 3.528 3.495 3.545 0.045 6 0 "[ . 1 . 2]" 1
19 1 5 SER QB 1 6 LYS H 0.000 . 5.000 2.054 1.853 2.223 . 0 0 "[ . 1 . 2]" 1
20 1 6 LYS H 1 6 LYS QD 0.000 . 3.700 2.721 1.999 3.270 . 0 0 "[ . 1 . 2]" 1
21 1 6 LYS H 1 7 VAL H 0.000 . 2.700 2.668 2.581 2.770 0.070 5 0 "[ . 1 . 2]" 1
22 1 6 LYS H 1 8 ASP H 0.000 . 6.000 4.472 4.113 4.703 . 0 0 "[ . 1 . 2]" 1
23 1 6 LYS HA 1 6 LYS QB 0.000 . 2.700 2.396 2.185 2.565 . 0 0 "[ . 1 . 2]" 1
24 1 6 LYS HA 1 7 VAL H 0.000 . 3.500 3.434 3.349 3.532 0.032 8 0 "[ . 1 . 2]" 1
25 1 6 LYS HA 1 9 GLU H 0.000 . 3.500 3.213 2.967 3.505 0.005 20 0 "[ . 1 . 2]" 1
26 1 6 LYS HA 1 9 GLU QB 0.000 . 4.500 2.555 1.891 4.050 . 0 0 "[ . 1 . 2]" 1
27 1 7 VAL H 1 7 VAL HA 0.000 . 2.700 2.784 2.739 2.821 0.121 5 0 "[ . 1 . 2]" 1
28 1 7 VAL H 1 7 VAL HB 0.000 . 3.500 2.333 2.104 3.543 0.043 1 0 "[ . 1 . 2]" 1
29 1 7 VAL H 1 8 ASP H 0.000 . 2.700 2.689 2.597 2.809 0.109 3 0 "[ . 1 . 2]" 1
30 1 7 VAL HA 1 7 VAL HB 0.000 . 2.700 2.601 2.510 2.769 0.069 5 0 "[ . 1 . 2]" 1
31 1 7 VAL HA 1 10 TYR QB 0.000 . 4.500 3.475 2.957 4.039 . 0 0 "[ . 1 . 2]" 1
32 1 7 VAL HA 1 11 VAL QG 0.000 . 7.500 5.077 4.261 5.444 . 0 0 "[ . 1 . 2]" 1
33 1 7 VAL HB 1 8 ASP H 0.000 . 3.500 3.571 3.227 3.657 0.157 6 0 "[ . 1 . 2]" 1
34 1 7 VAL QG 1 8 ASP H 0.000 . 7.500 1.944 1.756 2.062 . 0 0 "[ . 1 . 2]" 1
35 1 8 ASP H 1 8 ASP HB2 0.000 . 3.500 2.481 2.138 3.610 0.110 6 0 "[ . 1 . 2]" 1
36 1 8 ASP H 1 8 ASP HB3 0.000 . 3.500 3.234 2.490 3.579 0.079 10 0 "[ . 1 . 2]" 1
37 1 8 ASP H 1 9 GLU H 0.000 . 2.700 2.552 2.176 2.752 0.052 11 0 "[ . 1 . 2]" 1
38 1 8 ASP HA 1 9 GLU H 0.000 . 3.500 3.487 3.418 3.541 0.041 6 0 "[ . 1 . 2]" 1
39 1 8 ASP HA 1 11 VAL H 0.000 . 5.000 3.430 2.957 3.774 . 0 0 "[ . 1 . 2]" 1
40 1 8 ASP HA 1 11 VAL HB 0.000 . 3.500 2.413 2.084 2.924 . 0 0 "[ . 1 . 2]" 1
41 1 8 ASP HA 1 11 VAL MG1 0.000 . 4.500 2.928 2.041 3.581 . 0 0 "[ . 1 . 2]" 1
42 1 8 ASP HA 1 11 VAL MG2 0.000 . 4.500 3.541 2.321 3.772 . 0 0 "[ . 1 . 2]" 1
43 1 8 ASP HB2 1 9 GLU H 0.000 . 5.000 3.133 2.225 3.982 . 0 0 "[ . 1 . 2]" 1
44 1 8 ASP HB3 1 9 GLU H 0.000 . 5.000 3.300 2.516 4.062 . 0 0 "[ . 1 . 2]" 1
45 1 9 GLU H 1 9 GLU HG2 0.000 . 5.000 3.812 1.820 4.696 . 0 0 "[ . 1 . 2]" 1
46 1 9 GLU H 1 9 GLU HG3 0.000 . 5.000 3.883 2.205 4.685 . 0 0 "[ . 1 . 2]" 1
47 1 9 GLU H 1 10 TYR H 0.000 . 2.700 2.704 2.471 2.796 0.096 8 0 "[ . 1 . 2]" 1
48 1 9 GLU HA 1 10 TYR H 0.000 . 3.500 3.493 3.445 3.542 0.042 5 0 "[ . 1 . 2]" 1
49 1 10 TYR HA 1 11 VAL H 0.000 . 5.000 3.464 3.306 3.580 . 0 0 "[ . 1 . 2]" 1
50 1 10 TYR HA 1 13 GLU H 0.000 . 5.000 3.739 3.272 4.155 . 0 0 "[ . 1 . 2]" 1
51 1 10 TYR QB 1 11 VAL H 0.000 . 3.500 2.768 2.306 3.155 . 0 0 "[ . 1 . 2]" 1
52 1 11 VAL H 1 11 VAL HB 0.000 . 3.500 2.195 2.064 2.581 . 0 0 "[ . 1 . 2]" 1
53 1 11 VAL H 1 12 GLY H 0.000 . 3.500 2.994 2.761 3.234 . 0 0 "[ . 1 . 2]" 1
54 1 11 VAL H 1 13 GLU H 0.000 . 5.000 4.748 4.456 5.013 0.013 7 0 "[ . 1 . 2]" 1
55 1 11 VAL HA 1 11 VAL HB 0.000 . 2.700 2.692 2.544 2.956 0.256 20 0 "[ . 1 . 2]" 1
56 1 11 VAL HA 1 12 GLY H 0.000 . 5.000 3.517 3.496 3.568 . 0 0 "[ . 1 . 2]" 1
57 1 11 VAL HA 1 14 VAL H 0.000 . 3.500 3.355 3.032 3.532 0.032 5 0 "[ . 1 . 2]" 1
58 1 11 VAL HA 1 14 VAL HB 0.000 . 2.700 2.633 2.385 2.756 0.056 12 0 "[ . 1 . 2]" 1
59 1 11 VAL HA 1 14 VAL MG1 0.000 . 5.000 3.952 3.680 4.116 . 0 0 "[ . 1 . 2]" 1
60 1 11 VAL HA 1 14 VAL MG2 0.000 . 5.000 2.569 2.179 2.925 . 0 0 "[ . 1 . 2]" 1
61 1 11 VAL HA 1 15 GLU H 0.000 . 6.000 4.034 3.799 4.194 . 0 0 "[ . 1 . 2]" 1
62 1 11 VAL MG1 1 12 GLY H 0.000 . 5.000 2.200 1.845 3.481 . 0 0 "[ . 1 . 2]" 1
63 1 11 VAL MG2 1 12 GLY H 0.000 . 5.000 4.006 3.627 4.248 . 0 0 "[ . 1 . 2]" 1
64 1 12 GLY QA 1 13 GLU H 0.000 . 4.500 2.618 2.496 2.715 . 0 0 "[ . 1 . 2]" 1
65 1 12 GLY QA 1 15 GLU H 0.000 . 6.000 3.641 3.548 3.761 . 0 0 "[ . 1 . 2]" 1
66 1 12 GLY QA 1 15 GLU HB2 0.000 . 4.500 3.210 2.733 3.643 . 0 0 "[ . 1 . 2]" 1
67 1 12 GLY QA 1 15 GLU HB3 0.000 . 4.500 3.266 2.968 3.759 . 0 0 "[ . 1 . 2]" 1
68 1 12 GLY QA 1 16 ASN H 0.000 . 6.000 4.073 3.939 4.212 . 0 0 "[ . 1 . 2]" 1
69 1 13 GLU H 1 13 GLU HB2 0.000 . 3.500 2.358 2.233 2.592 . 0 0 "[ . 1 . 2]" 1
70 1 13 GLU H 1 13 GLU HB3 0.000 . 3.500 2.843 2.481 3.559 0.059 3 0 "[ . 1 . 2]" 1
71 1 13 GLU H 1 13 GLU HG2 0.000 . 5.000 4.395 3.822 4.699 . 0 0 "[ . 1 . 2]" 1
72 1 13 GLU H 1 13 GLU HG3 0.000 . 5.000 4.299 2.675 4.659 . 0 0 "[ . 1 . 2]" 1
73 1 13 GLU H 1 14 VAL H 0.000 . 2.700 2.681 2.596 2.748 0.048 11 0 "[ . 1 . 2]" 1
74 1 13 GLU HA 1 14 VAL H 0.000 . 5.000 3.531 3.516 3.550 . 0 0 "[ . 1 . 2]" 1
75 1 13 GLU HA 1 16 ASN H 0.000 . 3.500 3.282 3.170 3.404 . 0 0 "[ . 1 . 2]" 1
76 1 13 GLU HA 1 16 ASN HB2 0.000 . 2.700 2.739 2.699 2.761 0.061 4 0 "[ . 1 . 2]" 1
77 1 13 GLU HA 1 16 ASN HB3 0.000 . 2.700 2.711 2.546 2.754 0.054 8 0 "[ . 1 . 2]" 1
78 1 13 GLU HA 1 17 ASP H 0.000 . 5.000 4.099 3.915 4.226 . 0 0 "[ . 1 . 2]" 1
79 1 13 GLU HB2 1 14 VAL H 0.000 . 5.000 3.533 2.581 3.834 . 0 0 "[ . 1 . 2]" 1
80 1 13 GLU HB3 1 14 VAL H 0.000 . 5.000 2.667 2.452 3.432 . 0 0 "[ . 1 . 2]" 1
81 1 14 VAL H 1 14 VAL HB 0.000 . 3.500 2.592 2.493 2.731 . 0 0 "[ . 1 . 2]" 1
82 1 14 VAL H 1 15 GLU H 0.000 . 2.700 2.744 2.720 2.779 0.079 10 0 "[ . 1 . 2]" 1
83 1 14 VAL HA 1 15 GLU H 0.000 . 5.000 3.517 3.505 3.533 . 0 0 "[ . 1 . 2]" 1
84 1 14 VAL HA 1 17 ASP H 0.000 . 3.500 3.542 3.500 3.555 0.055 1 0 "[ . 1 . 2]" 1
85 1 14 VAL HA 1 17 ASP HB2 0.000 . 3.500 3.365 3.019 3.551 0.051 20 0 "[ . 1 . 2]" 1
86 1 14 VAL HA 1 17 ASP HB3 0.000 . 3.500 3.079 2.684 3.241 . 0 0 "[ . 1 . 2]" 1
87 1 14 VAL HA 1 18 LEU H 0.000 . 5.000 4.232 4.083 4.415 . 0 0 "[ . 1 . 2]" 1
88 1 14 VAL MG1 1 15 GLU H 0.000 . 6.000 3.342 3.236 3.496 . 0 0 "[ . 1 . 2]" 1
89 1 14 VAL MG2 1 15 GLU H 0.000 . 6.000 3.733 3.632 3.797 . 0 0 "[ . 1 . 2]" 1
90 1 15 GLU H 1 15 GLU HA 0.000 . 2.700 2.794 2.781 2.804 0.104 12 0 "[ . 1 . 2]" 1
91 1 15 GLU H 1 15 GLU HG2 0.000 . 5.000 4.460 4.185 4.701 . 0 0 "[ . 1 . 2]" 1
92 1 15 GLU H 1 15 GLU HG3 0.000 . 5.000 4.392 3.552 4.653 . 0 0 "[ . 1 . 2]" 1
93 1 15 GLU H 1 16 ASN H 0.000 . 2.700 2.742 2.713 2.759 0.059 3 0 "[ . 1 . 2]" 1
94 1 15 GLU HA 1 16 ASN H 0.000 . 5.000 3.514 3.492 3.532 . 0 0 "[ . 1 . 2]" 1
95 1 15 GLU HA 1 18 LEU H 0.000 . 3.500 3.506 3.458 3.545 0.045 10 0 "[ . 1 . 2]" 1
96 1 15 GLU HA 1 18 LEU QB 0.000 . 4.500 2.519 2.342 2.837 . 0 0 "[ . 1 . 2]" 1
97 1 15 GLU HA 1 18 LEU QD 0.000 . 5.200 2.401 2.038 2.971 . 0 0 "[ . 1 . 2]" 1
98 1 15 GLU HA 1 18 LEU HG 0.000 . 5.000 4.173 3.645 4.667 . 0 0 "[ . 1 . 2]" 1
99 1 15 GLU HA 1 19 GLN H 0.000 . 5.000 4.066 3.837 4.272 . 0 0 "[ . 1 . 2]" 1
100 1 15 GLU QB 1 18 LEU H 0.000 . 6.000 5.062 4.993 5.106 . 0 0 "[ . 1 . 2]" 1
101 1 15 GLU HB2 1 16 ASN H 0.000 . 5.000 3.456 2.977 3.780 . 0 0 "[ . 1 . 2]" 1
102 1 15 GLU HB3 1 16 ASN H 0.000 . 5.000 2.494 2.336 2.701 . 0 0 "[ . 1 . 2]" 1
103 1 16 ASN H 1 16 ASN HB2 0.000 . 3.500 2.357 2.269 2.483 . 0 0 "[ . 1 . 2]" 1
104 1 16 ASN H 1 16 ASN HB3 0.000 . 3.500 2.768 2.663 2.854 . 0 0 "[ . 1 . 2]" 1
105 1 16 ASN H 1 17 ASP H 0.000 . 2.700 2.787 2.760 2.801 0.101 1 0 "[ . 1 . 2]" 1
106 1 16 ASN HA 1 19 GLN H 0.000 . 5.000 3.715 3.556 3.898 . 0 0 "[ . 1 . 2]" 1
107 1 16 ASN HA 1 19 GLN QB 0.000 . 3.700 2.685 2.471 3.107 . 0 0 "[ . 1 . 2]" 1
108 1 17 ASP H 1 17 ASP HB2 0.000 . 3.500 2.436 2.306 2.569 . 0 0 "[ . 1 . 2]" 1
109 1 17 ASP H 1 17 ASP HB3 0.000 . 3.500 2.704 2.531 2.826 . 0 0 "[ . 1 . 2]" 1
110 1 17 ASP H 1 18 LEU H 0.000 . 2.700 2.763 2.741 2.799 0.099 10 0 "[ . 1 . 2]" 1
111 1 17 ASP HA 1 18 LEU H 0.000 . 3.500 3.518 3.513 3.537 0.037 10 0 "[ . 1 . 2]" 1
112 1 17 ASP HA 1 20 LYS H 0.000 . 5.000 3.768 3.555 4.014 . 0 0 "[ . 1 . 2]" 1
113 1 17 ASP HA 1 20 LYS QB 0.000 . 4.500 3.184 2.528 3.574 . 0 0 "[ . 1 . 2]" 1
114 1 17 ASP HB2 1 18 LEU H 0.000 . 5.000 3.634 3.512 3.780 . 0 0 "[ . 1 . 2]" 1
115 1 17 ASP HB3 1 18 LEU H 0.000 . 5.000 2.358 2.310 2.457 . 0 0 "[ . 1 . 2]" 1
116 1 18 LEU H 1 18 LEU HA 0.000 . 2.700 2.791 2.768 2.817 0.117 4 0 "[ . 1 . 2]" 1
117 1 18 LEU H 1 18 LEU HB2 0.000 . 3.500 2.390 2.061 3.284 . 0 0 "[ . 1 . 2]" 1
118 1 18 LEU H 1 18 LEU HB3 0.000 . 3.500 3.279 2.018 3.560 0.060 10 0 "[ . 1 . 2]" 1
119 1 18 LEU H 1 18 LEU HG 0.000 . 3.500 2.888 2.314 3.522 0.022 4 0 "[ . 1 . 2]" 1
120 1 18 LEU H 1 19 GLN H 0.000 . 2.700 2.768 2.728 2.812 0.112 2 0 "[ . 1 . 2]" 1
121 1 18 LEU HA 1 18 LEU HG 0.000 . 3.500 2.675 2.141 3.646 0.146 4 0 "[ . 1 . 2]" 1
122 1 18 LEU HA 1 19 GLN H 0.000 . 3.500 3.487 3.469 3.505 0.005 5 0 "[ . 1 . 2]" 1
123 1 18 LEU HA 1 21 SER H 0.000 . 3.500 3.535 3.321 3.591 0.091 7 0 "[ . 1 . 2]" 1
124 1 18 LEU HA 1 21 SER QB 0.000 . 6.000 2.610 2.256 3.106 . 0 0 "[ . 1 . 2]" 1
125 1 18 LEU HA 1 22 LYS H 0.000 . 6.000 4.170 3.431 5.736 . 0 0 "[ . 1 . 2]" 1
126 1 18 LEU QB 1 19 GLN H 0.000 . 6.000 2.554 2.355 3.092 . 0 0 "[ . 1 . 2]" 1
127 1 18 LEU QD 1 19 GLN H 0.000 . 6.000 3.862 3.135 4.104 . 0 0 "[ . 1 . 2]" 1
128 1 18 LEU HG 1 19 GLN H 0.000 . 5.000 4.220 2.068 4.865 . 0 0 "[ . 1 . 2]" 1
129 1 19 GLN H 1 19 GLN HG2 0.000 . 5.000 4.180 3.265 4.716 . 0 0 "[ . 1 . 2]" 1
130 1 19 GLN H 1 19 GLN HG3 0.000 . 5.000 3.866 2.303 4.554 . 0 0 "[ . 1 . 2]" 1
131 1 19 GLN H 1 20 LYS H 0.000 . 3.500 2.938 2.700 3.102 . 0 0 "[ . 1 . 2]" 1
132 1 19 GLN HA 1 20 LYS H 0.000 . 3.500 3.519 3.501 3.536 0.036 6 0 "[ . 1 . 2]" 1
133 1 19 GLN HA 1 22 LYS H 0.000 . 5.000 4.074 3.727 4.688 . 0 0 "[ . 1 . 2]" 1
134 1 19 GLN HA 1 22 LYS QB 0.000 . 6.000 4.125 2.967 5.383 . 0 0 "[ . 1 . 2]" 1
135 1 19 GLN QB 1 20 LYS H 0.000 . 3.500 2.313 2.123 2.722 . 0 0 "[ . 1 . 2]" 1
136 1 20 LYS H 1 21 SER H 0.000 . 3.500 2.811 2.552 2.958 . 0 0 "[ . 1 . 2]" 1
137 1 20 LYS HA 1 20 LYS QB 0.000 . 2.700 2.462 2.381 2.570 . 0 0 "[ . 1 . 2]" 1
138 1 20 LYS HA 1 21 SER H 0.000 . 3.500 3.529 3.447 3.552 0.052 7 0 "[ . 1 . 2]" 1
139 1 20 LYS HA 1 23 VAL H 0.000 . 5.000 4.248 3.680 4.998 . 0 0 "[ . 1 . 2]" 1
140 1 20 LYS HA 1 23 VAL QG 0.000 . 7.500 3.475 2.278 4.137 . 0 0 "[ . 1 . 2]" 1
141 1 20 LYS QB 1 21 SER H 0.000 . 4.500 2.401 2.209 3.162 . 0 0 "[ . 1 . 2]" 1
142 1 21 SER H 1 21 SER HA 0.000 . 2.700 2.759 2.708 2.798 0.098 3 0 "[ . 1 . 2]" 1
143 1 21 SER H 1 22 LYS H 0.000 . 3.500 2.909 2.779 3.067 . 0 0 "[ . 1 . 2]" 1
144 1 21 SER HA 1 22 LYS H 0.000 . 3.500 3.500 3.424 3.524 0.024 20 0 "[ . 1 . 2]" 1
145 1 21 SER QB 1 22 LYS H 0.000 . 6.000 2.594 2.244 3.325 . 0 0 "[ . 1 . 2]" 1
146 1 22 LYS H 1 22 LYS QB 0.000 . 3.700 2.431 2.113 3.010 . 0 0 "[ . 1 . 2]" 1
147 1 22 LYS H 1 23 VAL H 0.000 . 3.500 3.151 2.740 3.549 0.049 6 0 "[ . 1 . 2]" 1
148 1 22 LYS HA 1 23 VAL H 0.000 . 3.500 2.890 2.144 3.527 0.027 10 0 "[ . 1 . 2]" 1
149 1 22 LYS HA 1 25 VAL QG 0.000 . 7.500 3.871 2.622 5.308 . 0 0 "[ . 1 . 2]" 1
150 1 22 LYS QB 1 23 VAL H 0.000 . 4.500 3.318 2.192 4.003 . 0 0 "[ . 1 . 2]" 1
151 1 23 VAL H 1 23 VAL HB 0.000 . 3.500 2.604 2.479 2.677 . 0 0 "[ . 1 . 2]" 1
152 1 23 VAL H 1 24 ALA H 0.000 . 3.500 3.381 2.981 3.555 0.055 12 0 "[ . 1 . 2]" 1
153 1 23 VAL HA 1 24 ALA H 0.000 . 2.700 2.561 2.410 2.781 0.081 6 0 "[ . 1 . 2]" 1
154 1 23 VAL HB 1 24 ALA H 0.000 . 5.000 4.500 4.218 4.631 . 0 0 "[ . 1 . 2]" 1
155 1 23 VAL QG 1 24 ALA H 0.000 . 7.500 3.608 3.434 3.766 . 0 0 "[ . 1 . 2]" 1
156 1 24 ALA H 1 25 VAL H 0.000 . 3.500 2.506 1.608 3.535 0.035 5 0 "[ . 1 . 2]" 1
157 1 24 ALA HA 1 25 VAL H 0.000 . 3.500 2.921 2.101 3.517 0.017 8 0 "[ . 1 . 2]" 1
158 1 24 ALA MB 1 25 VAL H 0.000 . 5.000 3.228 1.928 3.717 . 0 0 "[ . 1 . 2]" 1
159 1 25 VAL H 1 26 SER H 0.000 . 5.000 3.278 1.572 4.621 . 0 0 "[ . 1 . 2]" 1
160 1 25 VAL HA 1 26 SER H 0.000 . 3.500 2.877 2.137 3.542 0.042 8 0 "[ . 1 . 2]" 1
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