NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623366 |
5u9q   |
30211 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5u9q
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 187
_Distance_constraint_stats_list.Viol_count 339
_Distance_constraint_stats_list.Viol_total 235.799
_Distance_constraint_stats_list.Viol_max 0.558
_Distance_constraint_stats_list.Viol_rms 0.0418
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0696
_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 VAL 0.000 0.000 . 0 "[ . 1]"
1 3 VAL 0.087 0.023 3 0 "[ . 1]"
1 4 ASP 0.002 0.002 10 0 "[ . 1]"
1 5 ILE 3.142 0.194 3 0 "[ . 1]"
1 6 LEU 1.295 0.110 1 0 "[ . 1]"
1 7 LYS 2.253 0.180 10 0 "[ . 1]"
1 8 GLY 0.031 0.011 9 0 "[ . 1]"
1 9 ALA 0.080 0.015 10 0 "[ . 1]"
1 10 ALA 0.176 0.041 1 0 "[ . 1]"
1 11 LYS 3.803 0.196 1 0 "[ . 1]"
1 12 ASP 0.336 0.036 10 0 "[ . 1]"
1 13 ILE 1.425 0.144 10 0 "[ . 1]"
1 14 ALA 0.603 0.058 9 0 "[ . 1]"
1 15 GLY 0.548 0.058 9 0 "[ . 1]"
1 16 HIS 1.646 0.199 7 0 "[ . 1]"
1 17 LEU 2.545 0.558 7 1 "[ . + 1]"
1 18 ALA 3.051 0.138 7 0 "[ . 1]"
1 19 SER 2.231 0.138 7 0 "[ . 1]"
1 20 LYS 6.071 0.277 3 0 "[ . 1]"
1 21 VAL 0.913 0.146 6 0 "[ . 1]"
1 22 MET 0.215 0.038 9 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 VAL HA 1 3 VAL H 5.000 . 5.000 3.532 3.498 3.574 . 0 0 "[ . 1]" 1
2 1 2 VAL HA 1 4 ASP H 5.000 . 5.000 4.107 3.973 4.274 . 0 0 "[ . 1]" 1
3 1 3 VAL H 1 3 VAL HA 2.800 . 2.800 2.802 2.772 2.823 0.023 3 0 "[ . 1]" 1
4 1 3 VAL H 1 3 VAL HB 2.800 . 2.800 2.514 2.448 2.559 . 0 0 "[ . 1]" 1
5 1 3 VAL H 1 3 VAL MG1 3.400 . 3.400 2.006 1.925 2.125 . 0 0 "[ . 1]" 1
6 1 3 VAL H 1 4 ASP H 2.800 . 2.800 2.691 2.609 2.791 . 0 0 "[ . 1]" 1
7 1 3 VAL H 1 5 ILE H 5.000 . 5.000 4.342 4.163 4.437 . 0 0 "[ . 1]" 1
8 1 3 VAL HA 1 4 ASP H 5.000 . 5.000 3.516 3.491 3.546 . 0 0 "[ . 1]" 1
9 1 3 VAL HA 1 5 ILE H 5.000 . 5.000 4.182 3.806 4.397 . 0 0 "[ . 1]" 1
10 1 3 VAL HA 1 6 LEU H 3.400 . 3.400 3.372 3.201 3.408 0.008 7 0 "[ . 1]" 1
11 1 3 VAL HA 1 6 LEU HB2 5.000 . 5.000 2.537 2.337 3.065 . 0 0 "[ . 1]" 1
12 1 3 VAL HA 1 6 LEU HB3 5.000 3.400 5.000 3.915 3.598 4.704 . 0 0 "[ . 1]" 1
13 1 3 VAL HA 1 7 LYS H 5.000 . 5.000 4.061 3.677 4.633 . 0 0 "[ . 1]" 1
14 1 3 VAL HB 1 4 ASP H 5.000 . 5.000 3.962 3.842 4.051 . 0 0 "[ . 1]" 1
15 1 3 VAL MG1 1 4 ASP H 5.000 . 5.000 2.078 1.897 2.228 . 0 0 "[ . 1]" 1
16 1 3 VAL MG2 1 4 ASP H 5.000 . 5.000 3.606 3.467 3.727 . 0 0 "[ . 1]" 1
17 1 4 ASP H 1 4 ASP HB2 3.400 . 3.400 2.423 2.324 2.549 . 0 0 "[ . 1]" 1
18 1 4 ASP H 1 4 ASP HB3 3.400 . 3.400 2.649 2.521 2.759 . 0 0 "[ . 1]" 1
19 1 4 ASP H 1 5 ILE H 2.800 . 2.800 2.753 2.692 2.802 0.002 10 0 "[ . 1]" 1
20 1 4 ASP H 1 6 LEU H 5.000 . 5.000 4.346 4.166 4.570 . 0 0 "[ . 1]" 1
21 1 4 ASP HA 1 4 ASP HB2 2.800 . 2.800 2.506 2.431 2.560 . 0 0 "[ . 1]" 1
22 1 4 ASP HA 1 5 ILE H 5.000 . 5.000 3.537 3.499 3.557 . 0 0 "[ . 1]" 1
23 1 4 ASP HA 1 7 LYS H 5.000 . 5.000 3.612 3.341 3.773 . 0 0 "[ . 1]" 1
24 1 4 ASP HA 1 7 LYS HB2 5.000 . 5.000 3.376 2.895 3.961 . 0 0 "[ . 1]" 1
25 1 4 ASP HA 1 7 LYS HB3 5.000 . 5.000 3.162 2.930 3.497 . 0 0 "[ . 1]" 1
26 1 4 ASP HA 1 8 GLY H 5.000 . 5.000 4.327 3.815 4.780 . 0 0 "[ . 1]" 1
27 1 4 ASP HB2 1 5 ILE H 5.000 . 5.000 3.828 3.724 4.009 . 0 0 "[ . 1]" 1
28 1 4 ASP HB3 1 5 ILE H 3.400 . 3.400 2.614 2.468 2.845 . 0 0 "[ . 1]" 1
29 1 5 ILE H 1 5 ILE HA 2.800 . 2.800 2.820 2.802 2.842 0.042 1 0 "[ . 1]" 1
30 1 5 ILE H 1 5 ILE HB 2.800 . 2.800 2.642 2.571 2.702 . 0 0 "[ . 1]" 1
31 1 5 ILE H 1 5 ILE MD 5.000 . 5.000 3.301 3.200 3.501 . 0 0 "[ . 1]" 1
32 1 5 ILE H 1 5 ILE HG12 3.400 . 3.400 3.215 2.927 3.366 . 0 0 "[ . 1]" 1
33 1 5 ILE H 1 5 ILE HG13 3.400 . 3.400 1.821 1.796 1.911 0.004 5 0 "[ . 1]" 1
34 1 5 ILE H 1 6 LEU H 2.800 . 2.800 2.649 2.546 2.730 . 0 0 "[ . 1]" 1
35 1 5 ILE HA 1 5 ILE HB . . 2.800 2.988 2.982 2.994 0.194 3 0 "[ . 1]" 1
36 1 5 ILE HA 1 5 ILE HG12 . . 3.400 2.713 2.648 2.776 . 0 0 "[ . 1]" 1
37 1 5 ILE HA 1 5 ILE HG13 . . 3.400 3.025 2.894 3.264 . 0 0 "[ . 1]" 1
38 1 5 ILE HA 1 5 ILE MG . . 3.400 2.276 2.258 2.302 . 0 0 "[ . 1]" 1
39 1 5 ILE HA 1 6 LEU H 3.400 . 3.400 3.501 3.493 3.510 0.110 1 0 "[ . 1]" 1
40 1 5 ILE HA 1 7 LYS H 5.000 . 5.000 4.384 4.060 4.702 . 0 0 "[ . 1]" 1
41 1 5 ILE HA 1 8 GLY H 3.400 . 3.400 3.381 3.256 3.411 0.011 9 0 "[ . 1]" 1
42 1 5 ILE HA 1 9 ALA H 5.000 . 5.000 4.321 3.836 4.846 . 0 0 "[ . 1]" 1
43 1 5 ILE HB 1 6 LEU H 2.800 . 2.800 2.350 2.180 2.466 . 0 0 "[ . 1]" 1
44 1 5 ILE MD 1 6 LEU H 5.000 . 5.000 4.072 4.058 4.085 . 0 0 "[ . 1]" 1
45 1 5 ILE HG12 1 6 LEU H 5.000 . 5.000 4.803 4.582 4.886 . 0 0 "[ . 1]" 1
46 1 5 ILE MG 1 6 LEU H 5.000 . 5.000 3.495 3.326 3.595 . 0 0 "[ . 1]" 1
47 1 6 LEU H 1 6 LEU HA 2.800 . 2.800 2.798 2.786 2.809 0.009 9 0 "[ . 1]" 1
48 1 6 LEU H 1 6 LEU HB3 3.400 . 3.400 3.421 3.374 3.433 0.033 10 0 "[ . 1]" 1
49 1 6 LEU H 1 6 LEU MD1 5.000 . 5.000 3.546 3.491 3.733 . 0 0 "[ . 1]" 1
50 1 6 LEU H 1 6 LEU MD2 5.000 . 5.000 4.168 4.155 4.189 . 0 0 "[ . 1]" 1
51 1 6 LEU H 1 6 LEU HG 3.400 . 3.400 3.166 3.113 3.319 . 0 0 "[ . 1]" 1
52 1 6 LEU H 1 7 LYS H 2.800 . 2.800 2.740 2.634 2.802 0.002 2 0 "[ . 1]" 1
53 1 6 LEU HA 1 7 LYS H 5.000 . 5.000 3.541 3.493 3.569 . 0 0 "[ . 1]" 1
54 1 6 LEU HA 1 9 ALA H 5.000 . 5.000 3.563 3.374 3.772 . 0 0 "[ . 1]" 1
55 1 6 LEU HB2 1 7 LYS H 5.000 . 5.000 2.948 2.754 3.132 . 0 0 "[ . 1]" 1
56 1 7 LYS H 1 7 LYS HA 2.800 . 2.800 2.840 2.815 2.852 0.052 2 0 "[ . 1]" 1
57 1 7 LYS H 1 7 LYS HB2 . . 3.400 2.274 2.259 2.288 . 0 0 "[ . 1]" 1
58 1 7 LYS H 1 7 LYS HB3 2.800 . 2.800 2.816 2.803 2.825 0.025 3 0 "[ . 1]" 1
59 1 7 LYS H 1 7 LYS HG2 5.000 . 5.000 4.605 4.243 4.651 . 0 0 "[ . 1]" 1
60 1 7 LYS H 1 8 GLY H 2.800 . 2.800 2.547 2.491 2.678 . 0 0 "[ . 1]" 1
61 1 7 LYS HA 1 7 LYS HD3 . . 3.400 3.346 3.102 3.429 0.029 7 0 "[ . 1]" 1
62 1 7 LYS HA 1 7 LYS HG2 . . 3.400 3.425 2.181 3.580 0.180 10 0 "[ . 1]" 1
63 1 7 LYS HA 1 8 GLY H 5.000 . 5.000 3.482 3.423 3.540 . 0 0 "[ . 1]" 1
64 1 7 LYS HA 1 9 ALA H 5.000 . 5.000 4.305 3.606 5.012 0.012 10 0 "[ . 1]" 1
65 1 7 LYS HA 1 10 ALA H 5.000 . 5.000 4.066 3.663 4.811 . 0 0 "[ . 1]" 1
66 1 7 LYS HB2 1 7 LYS HD3 3.400 . 3.400 2.388 2.217 3.477 0.077 7 0 "[ . 1]" 1
67 1 7 LYS HB2 1 8 GLY H 5.000 . 5.000 3.796 3.656 3.928 . 0 0 "[ . 1]" 1
68 1 7 LYS HB3 1 8 GLY H 3.400 . 3.400 2.941 2.604 3.185 . 0 0 "[ . 1]" 1
69 1 7 LYS HD3 1 7 LYS HG2 2.800 . 2.800 2.566 2.509 2.807 0.007 7 0 "[ . 1]" 1
70 1 8 GLY H 1 8 GLY HA3 2.800 . 2.800 2.326 2.312 2.340 . 0 0 "[ . 1]" 1
71 1 8 GLY H 1 9 ALA H 2.800 . 2.800 2.504 2.350 2.682 . 0 0 "[ . 1]" 1
72 1 8 GLY HA3 1 9 ALA H 3.400 . 3.400 2.941 2.618 3.313 . 0 0 "[ . 1]" 1
73 1 9 ALA H 1 9 ALA HA 2.800 . 2.800 2.793 2.752 2.815 0.015 10 0 "[ . 1]" 1
74 1 9 ALA H 1 9 ALA MB 3.400 . 3.400 2.223 2.209 2.234 . 0 0 "[ . 1]" 1
75 1 9 ALA H 1 10 ALA H 2.800 . 2.800 2.719 2.608 2.804 0.004 4 0 "[ . 1]" 1
76 1 9 ALA HA 1 10 ALA H 5.000 . 5.000 3.510 3.452 3.557 . 0 0 "[ . 1]" 1
77 1 9 ALA HA 1 11 LYS H 5.000 . 5.000 4.619 4.311 4.922 . 0 0 "[ . 1]" 1
78 1 9 ALA HA 1 12 ASP H 5.000 . 5.000 3.342 3.176 3.607 . 0 0 "[ . 1]" 1
79 1 9 ALA HA 1 12 ASP HB2 5.000 . 5.000 2.430 2.342 2.866 . 0 0 "[ . 1]" 1
80 1 9 ALA HA 1 12 ASP HB3 . . 3.400 2.860 2.535 3.078 . 0 0 "[ . 1]" 1
81 1 9 ALA HA 1 13 ILE H 5.000 . 5.000 4.960 4.756 5.007 0.007 4 0 "[ . 1]" 1
82 1 10 ALA H 1 10 ALA HA 2.800 . 2.800 2.816 2.799 2.841 0.041 1 0 "[ . 1]" 1
83 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.219 2.205 2.234 . 0 0 "[ . 1]" 1
84 1 10 ALA H 1 11 LYS H 2.800 . 2.800 2.773 2.725 2.804 0.004 6 0 "[ . 1]" 1
85 1 10 ALA MB 1 11 LYS H 3.400 . 3.400 2.314 2.201 2.467 . 0 0 "[ . 1]" 1
86 1 11 LYS H 1 11 LYS HA 2.800 . 2.800 2.828 2.816 2.839 0.039 4 0 "[ . 1]" 1
87 1 11 LYS H 1 11 LYS HB3 2.800 . 2.800 2.585 2.224 2.803 0.003 2 0 "[ . 1]" 1
88 1 11 LYS H 1 11 LYS HG3 5.000 . 5.000 4.364 4.242 4.470 . 0 0 "[ . 1]" 1
89 1 11 LYS H 1 12 ASP H 2.800 . 2.800 2.536 2.491 2.577 . 0 0 "[ . 1]" 1
90 1 11 LYS HA 1 11 LYS HB2 2.800 . 2.800 2.494 2.315 2.615 . 0 0 "[ . 1]" 1
91 1 11 LYS HA 1 11 LYS HB3 2.800 . 2.800 2.986 2.972 2.996 0.196 1 0 "[ . 1]" 1
92 1 11 LYS HA 1 12 ASP H 3.400 . 3.400 3.434 3.430 3.436 0.036 10 0 "[ . 1]" 1
93 1 11 LYS HA 1 13 ILE H 3.400 . 3.400 3.532 3.526 3.544 0.144 10 0 "[ . 1]" 1
94 1 11 LYS HB3 1 11 LYS HD3 3.400 . 3.400 2.598 2.360 2.989 . 0 0 "[ . 1]" 1
95 1 11 LYS HB3 1 11 LYS HE3 5.000 . 5.000 4.343 3.195 4.848 . 0 0 "[ . 1]" 1
96 1 11 LYS HB3 1 12 ASP H 3.400 . 3.400 3.029 2.989 3.113 . 0 0 "[ . 1]" 1
97 1 12 ASP H 1 12 ASP HB2 3.400 . 3.400 2.366 2.322 2.548 . 0 0 "[ . 1]" 1
98 1 12 ASP H 1 12 ASP HB3 2.800 . 2.800 2.722 2.525 2.772 . 0 0 "[ . 1]" 1
99 1 12 ASP H 1 13 ILE H 2.800 . 2.800 2.624 2.618 2.631 . 0 0 "[ . 1]" 1
100 1 12 ASP HA 1 12 ASP HB2 . . 2.800 2.551 2.451 2.577 . 0 0 "[ . 1]" 1
101 1 12 ASP HA 1 13 ILE H 5.000 . 5.000 3.461 3.459 3.462 . 0 0 "[ . 1]" 1
102 1 12 ASP HA 1 14 ALA H 5.000 . 5.000 4.618 3.917 4.995 . 0 0 "[ . 1]" 1
103 1 12 ASP HA 1 15 GLY H 5.000 . 5.000 3.749 3.321 4.104 . 0 0 "[ . 1]" 1
104 1 12 ASP HB2 1 13 ILE H 5.000 . 5.000 3.938 3.899 4.083 . 0 0 "[ . 1]" 1
105 1 12 ASP HB3 1 13 ILE H 3.400 . 3.400 2.968 2.960 2.976 . 0 0 "[ . 1]" 1
106 1 13 ILE H 1 13 ILE HB 2.800 . 2.800 2.540 2.444 2.662 . 0 0 "[ . 1]" 1
107 1 13 ILE H 1 13 ILE MD 5.000 . 5.000 3.481 3.348 3.680 . 0 0 "[ . 1]" 1
108 1 13 ILE H 1 13 ILE HG13 2.800 . 2.800 2.130 1.961 2.300 . 0 0 "[ . 1]" 1
109 1 13 ILE H 1 14 ALA H 2.800 . 2.800 2.505 2.255 2.803 0.003 6 0 "[ . 1]" 1
110 1 13 ILE HA 1 13 ILE HG12 3.400 . 3.400 2.603 2.579 2.650 . 0 0 "[ . 1]" 1
111 1 13 ILE HA 1 13 ILE HG13 . . 3.400 3.006 2.831 3.289 . 0 0 "[ . 1]" 1
112 1 13 ILE HA 1 14 ALA H 5.000 . 5.000 3.548 3.503 3.573 . 0 0 "[ . 1]" 1
113 1 13 ILE HA 1 15 GLY H 5.000 . 5.000 3.847 3.642 4.025 . 0 0 "[ . 1]" 1
114 1 13 ILE HA 1 16 HIS H 5.000 . 5.000 3.340 3.093 3.570 . 0 0 "[ . 1]" 1
115 1 13 ILE HA 1 16 HIS HB3 . . 3.400 3.227 3.057 3.408 0.008 3 0 "[ . 1]" 1
116 1 13 ILE HA 1 16 HIS HD2 5.000 . 5.000 4.668 3.100 5.016 0.016 9 0 "[ . 1]" 1
117 1 13 ILE HA 1 17 LEU H 5.000 . 5.000 4.690 4.533 5.001 0.001 4 0 "[ . 1]" 1
118 1 13 ILE HB 1 14 ALA H 2.800 . 2.800 2.504 2.261 2.811 0.011 9 0 "[ . 1]" 1
119 1 13 ILE HG13 1 14 ALA H 5.000 . 5.000 4.073 3.769 4.216 . 0 0 "[ . 1]" 1
120 1 13 ILE MG 1 14 ALA H 5.000 . 5.000 3.461 3.081 3.858 . 0 0 "[ . 1]" 1
121 1 14 ALA H 1 14 ALA HA 2.800 . 2.800 2.793 2.757 2.813 0.013 6 0 "[ . 1]" 1
122 1 14 ALA H 1 14 ALA MB 2.800 . 2.800 2.222 2.188 2.240 . 0 0 "[ . 1]" 1
123 1 14 ALA H 1 15 GLY H 2.800 . 2.800 2.671 2.616 2.765 . 0 0 "[ . 1]" 1
124 1 14 ALA HA 1 15 GLY H 3.400 . 3.400 3.455 3.453 3.458 0.058 9 0 "[ . 1]" 1
125 1 14 ALA HA 1 16 HIS H 5.000 . 5.000 4.270 4.112 4.455 . 0 0 "[ . 1]" 1
126 1 14 ALA MB 1 15 GLY H 5.000 . 5.000 2.838 2.820 2.853 . 0 0 "[ . 1]" 1
127 1 15 GLY H 1 15 GLY HA3 2.800 . 2.800 2.310 2.302 2.315 . 0 0 "[ . 1]" 1
128 1 15 GLY H 1 16 HIS H 3.400 . 3.400 2.549 2.462 2.695 . 0 0 "[ . 1]" 1
129 1 15 GLY H 1 16 HIS HB3 5.000 . 5.000 4.593 4.504 4.871 . 0 0 "[ . 1]" 1
130 1 15 GLY HA3 1 16 HIS H 3.400 . 3.400 2.853 2.762 2.932 . 0 0 "[ . 1]" 1
131 1 16 HIS H 1 16 HIS HB3 2.800 . 2.800 2.328 2.085 2.680 . 0 0 "[ . 1]" 1
132 1 16 HIS H 1 17 LEU H . . 2.800 2.667 2.554 2.811 0.011 6 0 "[ . 1]" 1
133 1 16 HIS HA 1 16 HIS HB3 . . 2.800 2.953 2.758 2.999 0.199 7 0 "[ . 1]" 1
134 1 16 HIS HA 1 16 HIS HD2 5.000 . 5.000 4.776 4.471 4.942 . 0 0 "[ . 1]" 1
135 1 16 HIS HA 1 17 LEU H 5.000 . 5.000 3.544 3.532 3.561 . 0 0 "[ . 1]" 1
136 1 16 HIS HA 1 19 SER H 5.000 . 5.000 3.416 3.309 3.620 . 0 0 "[ . 1]" 1
137 1 16 HIS HB2 1 17 LEU H 5.000 . 5.000 3.966 3.765 4.167 . 0 0 "[ . 1]" 1
138 1 16 HIS HB3 1 17 LEU H 5.000 . 5.000 2.736 2.386 3.464 . 0 0 "[ . 1]" 1
139 1 17 LEU H 1 17 LEU HA 2.800 . 2.800 2.816 2.787 2.828 0.028 9 0 "[ . 1]" 1
140 1 17 LEU H 1 17 LEU HB2 3.400 . 3.400 2.165 2.137 2.285 . 0 0 "[ . 1]" 1
141 1 17 LEU H 1 17 LEU HB3 3.400 2.400 3.400 3.474 3.459 3.521 0.121 7 0 "[ . 1]" 1
142 1 17 LEU H 1 17 LEU MD1 5.000 . 5.000 2.949 1.852 3.115 . 0 0 "[ . 1]" 1
143 1 17 LEU H 1 17 LEU MD2 5.000 . 5.000 4.178 3.866 4.225 . 0 0 "[ . 1]" 1
144 1 17 LEU H 1 17 LEU HG 3.400 . 3.400 3.090 2.940 3.431 0.031 7 0 "[ . 1]" 1
145 1 17 LEU H 1 18 ALA H 2.800 . 2.800 2.568 2.520 2.665 . 0 0 "[ . 1]" 1
146 1 17 LEU HA 1 17 LEU MD1 5.000 3.400 5.000 3.584 2.842 3.681 0.558 7 1 "[ . + 1]" 1
147 1 17 LEU HA 1 18 ALA H 3.400 . 3.400 3.471 3.461 3.489 0.089 7 0 "[ . 1]" 1
148 1 17 LEU HA 1 20 LYS H 5.000 . 5.000 3.408 3.352 3.509 . 0 0 "[ . 1]" 1
149 1 17 LEU HB2 1 18 ALA H 3.400 . 3.400 2.901 2.663 2.992 . 0 0 "[ . 1]" 1
150 1 17 LEU HB3 1 18 ALA H 3.400 . 3.400 3.432 3.420 3.449 0.049 9 0 "[ . 1]" 1
151 1 17 LEU HG 1 18 ALA H 5.000 . 5.000 4.790 4.714 4.903 . 0 0 "[ . 1]" 1
152 1 18 ALA H 1 18 ALA MB 2.800 . 2.800 2.225 2.202 2.241 . 0 0 "[ . 1]" 1
153 1 18 ALA H 1 19 SER H 2.800 . 2.800 2.505 2.497 2.515 . 0 0 "[ . 1]" 1
154 1 18 ALA H 1 19 SER HA 5.000 . 5.000 5.127 5.115 5.138 0.138 7 0 "[ . 1]" 1
155 1 18 ALA HA 1 19 SER H 3.400 . 3.400 3.474 3.472 3.477 0.077 1 0 "[ . 1]" 1
156 1 18 ALA HA 1 20 LYS H 5.000 . 5.000 4.372 4.104 4.718 . 0 0 "[ . 1]" 1
157 1 18 ALA HA 1 21 VAL H 5.000 . 5.000 3.691 3.516 3.920 . 0 0 "[ . 1]" 1
158 1 18 ALA HA 1 21 VAL HB 5.000 . 5.000 4.368 3.775 4.623 . 0 0 "[ . 1]" 1
159 1 18 ALA HA 1 21 VAL MG1 5.000 . 5.000 2.167 2.028 2.227 . 0 0 "[ . 1]" 1
160 1 18 ALA HA 1 22 MET H 5.000 . 5.000 4.280 4.007 4.625 . 0 0 "[ . 1]" 1
161 1 18 ALA MB 1 19 SER H 5.000 . 5.000 2.666 2.655 2.691 . 0 0 "[ . 1]" 1
162 1 19 SER H 1 19 SER HA 2.800 . 2.800 2.817 2.792 2.846 0.046 3 0 "[ . 1]" 1
163 1 19 SER H 1 19 SER HB3 3.400 . 3.400 2.627 2.248 3.419 0.019 6 0 "[ . 1]" 1
164 1 19 SER H 1 20 LYS H 2.800 . 2.800 2.663 2.605 2.730 . 0 0 "[ . 1]" 1
165 1 19 SER HA 1 20 LYS H 5.000 . 5.000 3.549 3.529 3.569 . 0 0 "[ . 1]" 1
166 1 19 SER HA 1 21 VAL H 5.000 . 5.000 4.714 4.607 5.012 0.012 6 0 "[ . 1]" 1
167 1 19 SER HA 1 22 MET H 5.000 . 5.000 3.473 3.303 3.996 . 0 0 "[ . 1]" 1
168 1 19 SER HB3 1 20 LYS H 5.000 . 5.000 3.062 2.564 4.038 . 0 0 "[ . 1]" 1
169 1 20 LYS H 1 20 LYS HB3 2.800 . 2.800 3.002 2.360 3.077 0.277 3 0 "[ . 1]" 1
170 1 20 LYS H 1 20 LYS HG3 3.400 . 3.400 3.563 3.545 3.577 0.177 9 0 "[ . 1]" 1
171 1 20 LYS H 1 21 VAL H 2.800 . 2.800 2.777 2.544 2.811 0.011 10 0 "[ . 1]" 1
172 1 20 LYS HA 1 20 LYS HD2 5.000 . 5.000 4.436 4.403 4.561 . 0 0 "[ . 1]" 1
173 1 20 LYS HA 1 20 LYS HG3 3.400 . 3.400 2.615 2.466 3.554 0.154 6 0 "[ . 1]" 1
174 1 20 LYS HA 1 21 VAL H 5.000 . 5.000 3.571 3.542 3.581 . 0 0 "[ . 1]" 1
175 1 20 LYS HB3 1 20 LYS HD2 3.400 . 3.400 2.806 2.697 3.018 . 0 0 "[ . 1]" 1
176 1 20 LYS HB3 1 20 LYS HD3 3.400 . 3.400 2.493 2.348 2.727 . 0 0 "[ . 1]" 1
177 1 20 LYS HB3 1 20 LYS HG3 2.800 . 2.800 2.964 2.963 2.966 0.166 7 0 "[ . 1]" 1
178 1 20 LYS HB3 1 21 VAL H 3.400 . 3.400 2.639 2.533 3.546 0.146 6 0 "[ . 1]" 1
179 1 20 LYS HD2 1 20 LYS HG3 2.800 . 2.800 2.503 2.406 2.610 . 0 0 "[ . 1]" 1
180 1 21 VAL H 1 21 VAL HA 2.800 . 2.800 2.849 2.785 2.880 0.080 2 0 "[ . 1]" 1
181 1 21 VAL H 1 21 VAL HB 3.400 . 3.400 2.556 2.264 2.698 . 0 0 "[ . 1]" 1
182 1 21 VAL H 1 22 MET H 2.800 . 2.800 2.513 2.381 2.719 . 0 0 "[ . 1]" 1
183 1 21 VAL HA 1 21 VAL HB . . 2.800 2.485 2.417 2.607 . 0 0 "[ . 1]" 1
184 1 21 VAL HA 1 22 MET H 3.400 . 3.400 3.419 3.377 3.438 0.038 9 0 "[ . 1]" 1
185 1 22 MET H 1 22 MET HB3 . . 3.400 2.642 2.451 2.762 . 0 0 "[ . 1]" 1
186 1 22 MET H 1 22 MET HG2 5.000 . 5.000 4.620 4.464 4.853 . 0 0 "[ . 1]" 1
187 1 22 MET H 1 22 MET HG3 5.000 . 5.000 4.504 4.382 4.639 . 0 0 "[ . 1]" 1
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