NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614867 |
5ua8   |
30219 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ua8
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 220
_Distance_constraint_stats_list.Viol_count 236
_Distance_constraint_stats_list.Viol_total 133.132
_Distance_constraint_stats_list.Viol_max 0.471
_Distance_constraint_stats_list.Viol_rms 0.0284
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0564
_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 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 VAL 0.003 0.003 4 0 "[ . 1]"
1 3 VAL 0.003 0.003 4 0 "[ . 1]"
1 4 ASP 0.968 0.184 9 0 "[ . 1]"
1 5 ILE 0.909 0.070 5 0 "[ . 1]"
1 6 LEU 0.495 0.055 5 0 "[ . 1]"
1 7 LYS 2.517 0.176 4 0 "[ . 1]"
1 8 GLY 1.462 0.176 4 0 "[ . 1]"
1 9 ALA 0.010 0.008 8 0 "[ . 1]"
1 10 ALA 0.100 0.034 2 0 "[ . 1]"
1 11 LYS 0.146 0.127 6 0 "[ . 1]"
1 12 ASP 0.002 0.002 8 0 "[ . 1]"
1 13 ILE 0.836 0.081 1 0 "[ . 1]"
1 14 ALA 0.005 0.005 1 0 "[ . 1]"
1 15 GLY 0.103 0.038 10 0 "[ . 1]"
1 16 HIS 1.354 0.200 7 0 "[ . 1]"
1 17 LEU 0.060 0.026 10 0 "[ . 1]"
1 18 ALA 0.024 0.009 5 0 "[ . 1]"
1 19 SER 0.023 0.009 5 0 "[ . 1]"
1 20 LYS 1.209 0.143 1 0 "[ . 1]"
1 21 VAL 0.035 0.015 5 0 "[ . 1]"
1 22 MET 0.400 0.043 2 0 "[ . 1]"
1 23 ASN 1.172 0.187 9 0 "[ . 1]"
1 24 LYS 2.574 0.189 1 0 "[ . 1]"
1 25 LEU 1.016 0.471 4 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 1 GLY HA2 1 2 VAL H 5.500 . 5.500 3.232 2.341 3.579 . 0 0 "[ . 1]" 1
2 1 1 GLY HA3 1 2 VAL H 3.400 . 3.400 2.691 2.206 3.355 . 0 0 "[ . 1]" 1
3 1 2 VAL H 1 2 VAL HB 3.400 . 3.400 2.675 2.589 2.745 . 0 0 "[ . 1]" 1
4 1 2 VAL H 1 3 VAL H . . 3.400 2.696 2.598 2.783 . 0 0 "[ . 1]" 1
5 1 2 VAL HA 1 3 VAL H 5.500 . 5.500 3.519 3.506 3.534 . 0 0 "[ . 1]" 1
6 1 2 VAL HA 1 4 ASP H 5.500 . 5.500 4.606 4.209 4.872 . 0 0 "[ . 1]" 1
7 1 2 VAL HA 1 5 ILE H 5.500 . 5.500 3.638 3.432 3.897 . 0 0 "[ . 1]" 1
8 1 2 VAL HA 1 5 ILE HB . . 3.400 2.806 2.492 3.203 . 0 0 "[ . 1]" 1
9 1 2 VAL HA 1 6 LEU H 5.500 . 5.500 4.468 4.201 4.717 . 0 0 "[ . 1]" 1
10 1 2 VAL HB 1 3 VAL H 2.800 . 2.800 2.738 2.637 2.803 0.003 4 0 "[ . 1]" 1
11 1 3 VAL H 1 3 VAL HB 2.800 . 2.800 2.596 2.478 2.663 . 0 0 "[ . 1]" 1
12 1 3 VAL H 1 4 ASP H 3.400 . 3.400 2.718 2.551 2.877 . 0 0 "[ . 1]" 1
13 1 3 VAL H 1 5 ILE H 5.500 . 5.500 4.208 4.110 4.399 . 0 0 "[ . 1]" 1
14 1 3 VAL HA 1 4 ASP H 5.500 . 5.500 3.559 3.534 3.572 . 0 0 "[ . 1]" 1
15 1 3 VAL HA 1 5 ILE H 5.500 . 5.500 4.677 4.431 4.789 . 0 0 "[ . 1]" 1
16 1 3 VAL HA 1 6 LEU H 5.500 . 5.500 3.648 3.545 3.759 . 0 0 "[ . 1]" 1
17 1 3 VAL HA 1 6 LEU HB2 5.500 . 5.500 4.461 4.299 4.790 . 0 0 "[ . 1]" 1
18 1 3 VAL HA 1 6 LEU HB3 3.400 . 3.400 2.922 2.782 3.190 . 0 0 "[ . 1]" 1
19 1 3 VAL HA 1 7 LYS H 5.500 . 5.500 5.304 4.639 5.468 . 0 0 "[ . 1]" 1
20 1 3 VAL HB 1 4 ASP H . . 3.400 2.407 2.273 2.649 . 0 0 "[ . 1]" 1
21 1 3 VAL MG1 1 4 ASP H 5.500 . 5.500 3.433 3.130 3.691 . 0 0 "[ . 1]" 1
22 1 3 VAL MG2 1 4 ASP H 5.500 . 5.500 3.659 3.574 3.807 . 0 0 "[ . 1]" 1
23 1 4 ASP H 1 4 ASP HA 2.800 . 2.800 2.811 2.790 2.826 0.026 7 0 "[ . 1]" 1
24 1 4 ASP H 1 4 ASP HB3 2.800 . 2.800 2.359 2.129 2.806 0.006 4 0 "[ . 1]" 1
25 1 4 ASP H 1 5 ILE H . . 2.800 2.748 2.665 2.810 0.010 3 0 "[ . 1]" 1
26 1 4 ASP H 1 6 LEU H 5.500 . 5.500 4.063 4.000 4.275 . 0 0 "[ . 1]" 1
27 1 4 ASP HA 1 4 ASP HB3 2.800 . 2.800 2.768 2.658 2.984 0.184 9 0 "[ . 1]" 1
28 1 4 ASP HA 1 5 ILE H 5.500 . 5.500 3.554 3.542 3.561 . 0 0 "[ . 1]" 1
29 1 4 ASP HA 1 6 LEU H 5.500 . 5.500 4.011 3.916 4.316 . 0 0 "[ . 1]" 1
30 1 4 ASP HA 1 7 LYS H 5.500 . 5.500 3.519 3.239 3.596 . 0 0 "[ . 1]" 1
31 1 4 ASP HA 1 7 LYS HB3 3.400 . 3.400 3.327 2.910 3.417 0.017 3 0 "[ . 1]" 1
32 1 4 ASP HA 1 8 GLY H 5.500 . 5.500 5.186 4.096 5.515 0.015 3 0 "[ . 1]" 1
33 1 4 ASP HB3 1 5 ILE H 3.400 . 3.400 3.122 2.367 3.432 0.032 7 0 "[ . 1]" 1
34 1 5 ILE H 1 5 ILE HB 2.800 . 2.800 2.582 2.565 2.595 . 0 0 "[ . 1]" 1
35 1 5 ILE H 1 5 ILE MD 5.500 . 5.500 3.641 3.630 3.668 . 0 0 "[ . 1]" 1
36 1 5 ILE H 1 5 ILE HG12 3.400 . 3.400 1.985 1.969 2.026 . 0 0 "[ . 1]" 1
37 1 5 ILE H 1 5 ILE HG13 2.800 . 2.800 2.866 2.861 2.870 0.070 5 0 "[ . 1]" 1
38 1 5 ILE H 1 6 LEU H 2.800 . 2.800 2.788 2.774 2.820 0.020 8 0 "[ . 1]" 1
39 1 5 ILE H 1 7 LYS H 5.500 . 5.500 4.281 4.052 4.334 . 0 0 "[ . 1]" 1
40 1 5 ILE HA 1 5 ILE MD . . 3.400 2.627 2.624 2.632 . 0 0 "[ . 1]" 1
41 1 5 ILE HA 1 5 ILE HG12 3.400 . 3.400 2.563 2.534 2.573 . 0 0 "[ . 1]" 1
42 1 5 ILE HA 1 6 LEU H 5.500 . 5.500 3.511 3.498 3.551 . 0 0 "[ . 1]" 1
43 1 5 ILE HA 1 7 LYS H 5.500 . 5.500 3.939 3.845 4.221 . 0 0 "[ . 1]" 1
44 1 5 ILE HB 1 5 ILE MD 3.400 . 3.400 3.062 3.059 3.063 . 0 0 "[ . 1]" 1
45 1 5 ILE HB 1 6 LEU H 3.400 . 3.400 2.822 2.532 2.894 . 0 0 "[ . 1]" 1
46 1 5 ILE HG13 1 5 ILE MG 3.400 . 3.400 2.808 2.805 2.814 . 0 0 "[ . 1]" 1
47 1 5 ILE HG13 1 6 LEU H 5.500 . 5.500 4.677 4.475 4.744 . 0 0 "[ . 1]" 1
48 1 6 LEU H 1 6 LEU HB2 3.400 . 3.400 3.447 3.437 3.455 0.055 5 0 "[ . 1]" 1
49 1 6 LEU H 1 6 LEU HB3 2.800 . 2.800 2.124 2.114 2.131 . 0 0 "[ . 1]" 1
50 1 6 LEU H 1 6 LEU MD1 5.500 . 5.500 4.128 4.111 4.143 . 0 0 "[ . 1]" 1
51 1 6 LEU H 1 6 LEU MD2 5.500 . 5.500 3.569 3.527 3.625 . 0 0 "[ . 1]" 1
52 1 6 LEU H 1 6 LEU HG 3.400 . 3.400 3.072 3.022 3.121 . 0 0 "[ . 1]" 1
53 1 6 LEU H 1 7 LYS H 2.800 . 2.800 2.651 2.562 2.695 . 0 0 "[ . 1]" 1
54 1 6 LEU HA 1 6 LEU MD2 5.500 3.900 5.500 4.133 4.123 4.139 . 0 0 "[ . 1]" 1
55 1 6 LEU HA 1 8 GLY H 5.500 . 5.500 4.379 4.286 4.774 . 0 0 "[ . 1]" 1
56 1 6 LEU HA 1 9 ALA H 5.500 . 5.500 3.666 3.270 3.973 . 0 0 "[ . 1]" 1
57 1 7 LYS H 1 7 LYS HB3 2.800 . 2.800 2.285 2.124 2.884 0.084 8 0 "[ . 1]" 1
58 1 7 LYS H 1 7 LYS HD3 . . 3.400 3.472 3.465 3.482 0.082 4 0 "[ . 1]" 1
59 1 7 LYS H 1 7 LYS HG2 5.500 . 5.500 3.009 2.594 4.519 . 0 0 "[ . 1]" 1
60 1 7 LYS H 1 8 GLY H 3.400 . 3.400 2.614 2.480 2.736 . 0 0 "[ . 1]" 1
61 1 7 LYS HA 1 7 LYS HB3 . . 2.800 2.681 2.584 2.950 0.150 7 0 "[ . 1]" 1
62 1 7 LYS HA 1 7 LYS HD3 5.500 . 5.500 4.436 2.342 4.784 . 0 0 "[ . 1]" 1
63 1 7 LYS HA 1 10 ALA MB 5.500 . 5.500 3.467 2.831 3.909 . 0 0 "[ . 1]" 1
64 1 7 LYS HB3 1 7 LYS HE3 5.500 . 5.500 4.494 4.288 4.655 . 0 0 "[ . 1]" 1
65 1 7 LYS HB3 1 8 GLY H 3.400 . 3.400 3.381 2.307 3.576 0.176 4 0 "[ . 1]" 1
66 1 7 LYS HD3 1 7 LYS HG2 2.800 . 2.800 2.512 2.437 2.829 0.029 8 0 "[ . 1]" 1
67 1 8 GLY H 1 8 GLY HA2 2.800 . 2.800 2.775 2.715 2.827 0.027 8 0 "[ . 1]" 1
68 1 8 GLY H 1 9 ALA H 3.400 . 3.400 2.750 2.598 2.911 . 0 0 "[ . 1]" 1
69 1 8 GLY HA2 1 9 ALA H 5.500 . 5.500 3.472 3.425 3.541 . 0 0 "[ . 1]" 1
70 1 8 GLY HA2 1 11 LYS H 5.500 . 5.500 3.423 3.174 3.754 . 0 0 "[ . 1]" 1
71 1 8 GLY HA2 1 12 ASP H 5.500 . 5.500 4.610 4.203 5.080 . 0 0 "[ . 1]" 1
72 1 8 GLY HA3 1 9 ALA H 3.400 . 3.400 3.012 2.833 3.109 . 0 0 "[ . 1]" 1
73 1 8 GLY HA3 1 12 ASP H 5.500 . 5.500 5.283 4.799 5.502 0.002 8 0 "[ . 1]" 1
74 1 9 ALA H 1 9 ALA MB 3.400 . 3.400 2.222 2.201 2.242 . 0 0 "[ . 1]" 1
75 1 9 ALA H 1 10 ALA H 2.800 . 2.800 2.734 2.647 2.808 0.008 8 0 "[ . 1]" 1
76 1 9 ALA HA 1 10 ALA H 5.500 . 5.500 3.565 3.546 3.572 . 0 0 "[ . 1]" 1
77 1 9 ALA HA 1 12 ASP H 5.500 . 5.500 3.486 3.223 3.853 . 0 0 "[ . 1]" 1
78 1 9 ALA HA 1 12 ASP HB2 5.500 . 5.500 3.513 2.985 3.811 . 0 0 "[ . 1]" 1
79 1 9 ALA HA 1 12 ASP HB3 5.500 . 5.500 3.476 2.582 3.968 . 0 0 "[ . 1]" 1
80 1 9 ALA HA 1 13 ILE H 5.500 . 5.500 4.847 3.632 5.336 . 0 0 "[ . 1]" 1
81 1 10 ALA H 1 10 ALA HA 2.800 . 2.800 2.804 2.784 2.834 0.034 2 0 "[ . 1]" 1
82 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.224 2.207 2.236 . 0 0 "[ . 1]" 1
83 1 10 ALA H 1 11 LYS H 3.400 . 3.400 2.676 2.620 2.745 . 0 0 "[ . 1]" 1
84 1 10 ALA HA 1 11 LYS H 5.500 . 5.500 3.507 3.493 3.542 . 0 0 "[ . 1]" 1
85 1 10 ALA HA 1 13 ILE H 5.500 . 5.500 3.554 3.353 3.830 . 0 0 "[ . 1]" 1
86 1 10 ALA HA 1 14 ALA H 5.500 . 5.500 3.901 3.563 4.116 . 0 0 "[ . 1]" 1
87 1 10 ALA MB 1 11 LYS H 5.500 . 5.500 2.691 2.506 2.766 . 0 0 "[ . 1]" 1
88 1 11 LYS H 1 11 LYS HB3 3.400 . 3.400 2.842 2.570 3.527 0.127 6 0 "[ . 1]" 1
89 1 11 LYS H 1 11 LYS HG3 5.500 . 5.500 4.266 3.493 4.435 . 0 0 "[ . 1]" 1
90 1 11 LYS HA 1 12 ASP H 5.500 . 5.500 3.529 3.526 3.534 . 0 0 "[ . 1]" 1
91 1 11 LYS HA 1 14 ALA H 5.500 . 5.500 3.614 3.465 3.901 . 0 0 "[ . 1]" 1
92 1 11 LYS HA 1 15 GLY H 3.400 . 3.400 3.312 2.938 3.411 0.011 5 0 "[ . 1]" 1
93 1 11 LYS HB3 1 11 LYS HE3 5.500 . 5.500 4.225 2.309 4.825 . 0 0 "[ . 1]" 1
94 1 12 ASP H 1 12 ASP HB2 3.400 . 3.400 2.510 2.355 2.639 . 0 0 "[ . 1]" 1
95 1 12 ASP H 1 12 ASP HB3 2.800 . 2.800 2.563 2.431 2.722 . 0 0 "[ . 1]" 1
96 1 12 ASP H 1 13 ILE H . . 3.400 2.779 2.697 2.850 . 0 0 "[ . 1]" 1
97 1 12 ASP HA 1 12 ASP HB2 2.800 . 2.800 2.470 2.410 2.549 . 0 0 "[ . 1]" 1
98 1 12 ASP HA 1 13 ILE H 5.500 . 5.500 3.564 3.552 3.578 . 0 0 "[ . 1]" 1
99 1 12 ASP HB2 1 13 ILE H 5.500 . 5.500 3.787 3.649 3.861 . 0 0 "[ . 1]" 1
100 1 12 ASP HB3 1 13 ILE H 5.500 . 5.500 2.441 2.298 2.547 . 0 0 "[ . 1]" 1
101 1 13 ILE H 1 13 ILE HB 3.400 . 3.400 2.406 2.333 2.445 . 0 0 "[ . 1]" 1
102 1 13 ILE H 1 13 ILE MD 5.500 . 5.500 1.767 1.740 1.800 0.060 6 0 "[ . 1]" 1
103 1 13 ILE H 1 13 ILE HG12 5.500 . 5.500 3.950 3.918 3.975 . 0 0 "[ . 1]" 1
104 1 13 ILE H 1 13 ILE HG13 3.400 . 3.400 3.143 2.965 3.355 . 0 0 "[ . 1]" 1
105 1 13 ILE H 1 14 ALA H 3.400 . 3.400 2.636 2.552 2.769 . 0 0 "[ . 1]" 1
106 1 13 ILE HA 1 13 ILE HG12 . . 3.400 3.450 3.415 3.481 0.081 1 0 "[ . 1]" 1
107 1 13 ILE HA 1 14 ALA H 5.500 . 5.500 3.565 3.556 3.573 . 0 0 "[ . 1]" 1
108 1 13 ILE HA 1 15 GLY H 5.500 . 5.500 4.526 4.077 4.893 . 0 0 "[ . 1]" 1
109 1 13 ILE HA 1 16 HIS H 5.500 . 5.500 3.671 3.498 4.083 . 0 0 "[ . 1]" 1
110 1 13 ILE HA 1 16 HIS HB3 5.500 . 5.500 3.354 2.464 4.223 . 0 0 "[ . 1]" 1
111 1 13 ILE HA 1 16 HIS HD2 5.500 . 5.500 4.470 3.568 5.502 0.002 10 0 "[ . 1]" 1
112 1 13 ILE HA 1 17 LEU H 5.500 . 5.500 4.720 3.680 5.410 . 0 0 "[ . 1]" 1
113 1 13 ILE HB 1 13 ILE MD . . 3.400 2.186 2.180 2.207 . 0 0 "[ . 1]" 1
114 1 13 ILE HB 1 14 ALA H 3.400 . 3.400 2.426 2.285 2.572 . 0 0 "[ . 1]" 1
115 1 13 ILE HG13 1 13 ILE MG . . 3.400 2.716 2.644 2.772 . 0 0 "[ . 1]" 1
116 1 13 ILE HG13 1 14 ALA H 5.500 . 5.500 4.725 4.647 4.862 . 0 0 "[ . 1]" 1
117 1 14 ALA H 1 14 ALA MB 3.400 . 3.400 2.225 2.204 2.242 . 0 0 "[ . 1]" 1
118 1 14 ALA H 1 15 GLY H 5.500 . 5.500 2.770 2.614 2.941 . 0 0 "[ . 1]" 1
119 1 14 ALA HA 1 15 GLY H 5.500 . 5.500 3.546 3.499 3.577 . 0 0 "[ . 1]" 1
120 1 14 ALA HA 1 16 HIS H 5.500 . 5.500 4.193 3.545 5.204 . 0 0 "[ . 1]" 1
121 1 14 ALA HA 1 17 LEU H 5.500 . 5.500 3.512 3.160 4.033 . 0 0 "[ . 1]" 1
122 1 14 ALA HA 1 17 LEU HB2 5.500 . 5.500 3.526 3.019 4.547 . 0 0 "[ . 1]" 1
123 1 14 ALA HA 1 17 LEU HB3 5.500 . 5.500 3.383 2.379 4.094 . 0 0 "[ . 1]" 1
124 1 14 ALA HA 1 18 ALA H 5.500 . 5.500 4.687 3.644 5.505 0.005 1 0 "[ . 1]" 1
125 1 15 GLY H 1 15 GLY HA2 2.800 . 2.800 2.797 2.763 2.838 0.038 10 0 "[ . 1]" 1
126 1 15 GLY HA2 1 16 HIS H 5.500 . 5.500 3.504 3.339 3.575 . 0 0 "[ . 1]" 1
127 1 15 GLY HA2 1 18 ALA H 5.500 . 5.500 3.544 3.264 3.879 . 0 0 "[ . 1]" 1
128 1 15 GLY HA3 1 16 HIS H 5.500 . 5.500 2.884 2.503 3.228 . 0 0 "[ . 1]" 1
129 1 15 GLY HA3 1 18 ALA MB 5.500 . 5.500 4.181 3.987 4.415 . 0 0 "[ . 1]" 1
130 1 16 HIS H 1 16 HIS HB3 2.800 . 2.800 2.495 2.079 2.802 0.002 1 0 "[ . 1]" 1
131 1 16 HIS H 1 16 HIS HD2 5.500 . 5.500 4.747 3.164 5.440 . 0 0 "[ . 1]" 1
132 1 16 HIS H 1 17 LEU H . . 2.800 2.638 2.439 2.815 0.015 10 0 "[ . 1]" 1
133 1 16 HIS H 1 18 ALA H 5.500 . 5.500 4.131 3.926 4.337 . 0 0 "[ . 1]" 1
134 1 16 HIS HA 1 16 HIS HB3 2.800 . 2.800 2.915 2.676 3.000 0.200 7 0 "[ . 1]" 1
135 1 16 HIS HA 1 17 LEU H 5.500 . 5.500 3.530 3.477 3.559 . 0 0 "[ . 1]" 1
136 1 16 HIS HA 1 19 SER H 5.500 . 5.500 3.501 3.116 3.741 . 0 0 "[ . 1]" 1
137 1 16 HIS HB3 1 17 LEU H 3.400 . 3.400 2.884 2.398 3.426 0.026 10 0 "[ . 1]" 1
138 1 16 HIS HB3 1 18 ALA H 5.500 . 5.500 5.154 4.858 5.445 . 0 0 "[ . 1]" 1
139 1 17 LEU H 1 17 LEU HB2 3.400 . 3.400 2.452 2.312 2.624 . 0 0 "[ . 1]" 1
140 1 17 LEU H 1 17 LEU HB3 2.800 . 2.800 2.625 2.439 2.788 . 0 0 "[ . 1]" 1
141 1 17 LEU H 1 17 LEU MD1 5.500 . 5.500 3.966 3.777 4.287 . 0 0 "[ . 1]" 1
142 1 17 LEU H 1 17 LEU MD2 5.500 . 5.500 4.286 4.083 4.346 . 0 0 "[ . 1]" 1
143 1 17 LEU H 1 17 LEU HG 5.500 . 5.500 4.439 4.394 4.472 . 0 0 "[ . 1]" 1
144 1 17 LEU H 1 18 ALA H . . 2.800 2.691 2.525 2.809 0.009 5 0 "[ . 1]" 1
145 1 17 LEU HA 1 18 ALA H 5.500 . 5.500 3.532 3.499 3.556 . 0 0 "[ . 1]" 1
146 1 17 LEU HB2 1 17 LEU MD1 3.400 . 3.400 2.233 2.169 2.348 . 0 0 "[ . 1]" 1
147 1 17 LEU HB2 1 18 ALA H 5.500 . 5.500 3.850 3.716 4.041 . 0 0 "[ . 1]" 1
148 1 17 LEU HB3 1 18 ALA H 5.500 . 5.500 2.649 2.508 2.830 . 0 0 "[ . 1]" 1
149 1 17 LEU HG 1 18 ALA H 5.500 . 5.500 4.006 3.457 4.246 . 0 0 "[ . 1]" 1
150 1 18 ALA H 1 18 ALA MB 3.400 . 3.400 2.225 2.200 2.247 . 0 0 "[ . 1]" 1
151 1 18 ALA H 1 19 SER H . . 3.400 2.704 2.462 2.899 . 0 0 "[ . 1]" 1
152 1 18 ALA HA 1 21 VAL HB 5.500 . 5.500 3.178 2.867 3.555 . 0 0 "[ . 1]" 1
153 1 18 ALA HA 1 22 MET H 5.500 . 5.500 4.212 3.922 4.754 . 0 0 "[ . 1]" 1
154 1 18 ALA MB 1 19 SER H 5.500 . 5.500 2.630 2.314 2.940 . 0 0 "[ . 1]" 1
155 1 19 SER H 1 19 SER HA 2.800 . 2.800 2.790 2.777 2.809 0.009 5 0 "[ . 1]" 1
156 1 19 SER H 1 19 SER HB3 2.800 . 2.800 2.588 2.317 2.753 . 0 0 "[ . 1]" 1
157 1 19 SER H 1 20 LYS H 3.400 . 3.400 2.748 2.678 2.828 . 0 0 "[ . 1]" 1
158 1 19 SER HA 1 22 MET H 5.500 . 5.500 3.391 3.200 3.602 . 0 0 "[ . 1]" 1
159 1 19 SER HA 1 22 MET HB2 5.500 . 5.500 2.628 2.456 2.926 . 0 0 "[ . 1]" 1
160 1 19 SER HB3 1 20 LYS H 3.400 . 3.400 2.654 2.460 2.825 . 0 0 "[ . 1]" 1
161 1 20 LYS H 1 20 LYS HA 2.800 . 2.800 2.805 2.790 2.819 0.019 6 0 "[ . 1]" 1
162 1 20 LYS H 1 20 LYS HB3 3.400 . 3.400 3.228 3.052 3.332 . 0 0 "[ . 1]" 1
163 1 20 LYS H 1 20 LYS HD3 5.500 . 5.500 3.217 2.672 5.165 . 0 0 "[ . 1]" 1
164 1 20 LYS H 1 20 LYS HG2 5.500 . 5.500 4.342 3.392 4.585 . 0 0 "[ . 1]" 1
165 1 20 LYS H 1 20 LYS HG3 5.500 . 5.500 4.273 4.147 4.375 . 0 0 "[ . 1]" 1
166 1 20 LYS H 1 21 VAL H 2.800 . 2.800 2.767 2.707 2.811 0.011 10 0 "[ . 1]" 1
167 1 20 LYS H 1 22 MET H 5.500 . 5.500 4.017 3.898 4.224 . 0 0 "[ . 1]" 1
168 1 20 LYS HA 1 20 LYS HB2 . . 2.800 2.823 2.724 2.884 0.084 6 0 "[ . 1]" 1
169 1 20 LYS HA 1 20 LYS HB3 . . 2.800 2.876 2.821 2.943 0.143 1 0 "[ . 1]" 1
170 1 20 LYS HA 1 20 LYS HD3 5.500 . 5.500 2.378 2.299 2.879 . 0 0 "[ . 1]" 1
171 1 20 LYS HA 1 21 VAL H 5.500 . 5.500 3.555 3.522 3.568 . 0 0 "[ . 1]" 1
172 1 20 LYS HA 1 23 ASN H 5.500 . 5.500 3.727 3.596 3.919 . 0 0 "[ . 1]" 1
173 1 20 LYS HA 1 23 ASN HB2 5.500 . 5.500 4.616 3.481 5.259 . 0 0 "[ . 1]" 1
174 1 20 LYS HA 1 23 ASN HB3 5.500 . 5.500 3.472 3.307 3.657 . 0 0 "[ . 1]" 1
175 1 20 LYS HB2 1 20 LYS HE3 5.500 . 5.500 2.921 2.308 4.743 . 0 0 "[ . 1]" 1
176 1 20 LYS HB2 1 20 LYS HG2 2.800 . 2.800 2.567 2.528 2.616 . 0 0 "[ . 1]" 1
177 1 20 LYS HB2 1 21 VAL H 5.500 . 5.500 3.133 2.920 3.496 . 0 0 "[ . 1]" 1
178 1 20 LYS HB3 1 21 VAL H 2.800 . 2.800 2.710 2.437 2.815 0.015 5 0 "[ . 1]" 1
179 1 20 LYS HD3 1 20 LYS HG3 2.800 . 2.800 2.679 2.648 2.795 . 0 0 "[ . 1]" 1
180 1 20 LYS HE3 1 20 LYS HG2 3.400 . 3.400 2.576 2.283 3.415 0.015 3 0 "[ . 1]" 1
181 1 20 LYS HG2 1 21 VAL H 5.500 . 5.500 4.965 4.759 5.081 . 0 0 "[ . 1]" 1
182 1 21 VAL H 1 21 VAL HB 2.800 . 2.800 2.552 2.447 2.676 . 0 0 "[ . 1]" 1
183 1 21 VAL H 1 22 MET H 2.800 . 2.800 2.603 2.488 2.713 . 0 0 "[ . 1]" 1
184 1 21 VAL HA 1 21 VAL MG1 . . 3.400 2.305 2.275 2.342 . 0 0 "[ . 1]" 1
185 1 21 VAL HA 1 22 MET H 5.500 . 5.500 3.528 3.516 3.556 . 0 0 "[ . 1]" 1
186 1 21 VAL HA 1 23 ASN H 5.500 . 5.500 4.471 4.246 4.584 . 0 0 "[ . 1]" 1
187 1 21 VAL HA 1 24 LYS H 5.500 . 5.500 3.354 3.142 3.549 . 0 0 "[ . 1]" 1
188 1 21 VAL HA 1 24 LYS HB3 . . 3.400 2.951 2.616 3.358 . 0 0 "[ . 1]" 1
189 1 21 VAL HA 1 25 LEU H 5.500 . 5.500 3.815 3.586 4.145 . 0 0 "[ . 1]" 1
190 1 21 VAL MG1 1 22 MET H 5.500 . 5.500 3.603 3.450 3.813 . 0 0 "[ . 1]" 1
191 1 21 VAL MG2 1 22 MET H 5.500 . 5.500 3.789 3.663 3.910 . 0 0 "[ . 1]" 1
192 1 22 MET H 1 22 MET HA 2.800 . 2.800 2.804 2.769 2.826 0.026 7 0 "[ . 1]" 1
193 1 22 MET H 1 22 MET HB2 2.800 . 2.800 2.160 2.109 2.180 . 0 0 "[ . 1]" 1
194 1 22 MET H 1 22 MET HB3 3.400 . 3.400 2.981 2.946 3.092 . 0 0 "[ . 1]" 1
195 1 22 MET H 1 22 MET HG2 5.500 . 5.500 4.431 4.054 4.569 . 0 0 "[ . 1]" 1
196 1 22 MET H 1 22 MET HG3 5.500 . 5.500 4.214 3.948 4.571 . 0 0 "[ . 1]" 1
197 1 22 MET H 1 23 ASN H 2.800 . 2.800 2.755 2.706 2.813 0.013 6 0 "[ . 1]" 1
198 1 22 MET HA 1 22 MET HB2 . . 2.800 2.692 2.674 2.731 . 0 0 "[ . 1]" 1
199 1 22 MET HA 1 23 ASN H 5.500 . 5.500 3.555 3.539 3.564 . 0 0 "[ . 1]" 1
200 1 22 MET HA 1 24 LYS H 5.500 . 5.500 4.291 4.040 4.442 . 0 0 "[ . 1]" 1
201 1 22 MET HB2 1 23 ASN H . . 3.400 3.429 3.413 3.443 0.043 2 0 "[ . 1]" 1
202 1 23 ASN H 1 23 ASN HB2 3.400 . 3.400 3.108 2.296 3.459 0.059 1 0 "[ . 1]" 1
203 1 23 ASN H 1 23 ASN HB3 2.800 . 2.800 2.322 2.105 2.802 0.002 10 0 "[ . 1]" 1
204 1 23 ASN H 1 24 LYS H . . 2.800 2.625 2.451 2.741 . 0 0 "[ . 1]" 1
205 1 23 ASN HA 1 23 ASN HB3 2.800 . 2.800 2.790 2.687 2.987 0.187 9 0 "[ . 1]" 1
206 1 23 ASN HB2 1 24 LYS H 5.500 . 5.500 4.015 3.675 4.239 . 0 0 "[ . 1]" 1
207 1 24 LYS H 1 24 LYS HB3 2.800 . 2.800 2.769 2.693 2.810 0.010 10 0 "[ . 1]" 1
208 1 24 LYS H 1 24 LYS HG3 5.500 . 5.500 4.454 4.410 4.491 . 0 0 "[ . 1]" 1
209 1 24 LYS H 1 25 LEU H 2.800 . 2.800 2.610 2.341 2.810 0.010 7 0 "[ . 1]" 1
210 1 24 LYS HA 1 24 LYS HB3 . . 2.800 2.980 2.969 2.989 0.189 1 0 "[ . 1]" 1
211 1 24 LYS HA 1 24 LYS HG3 . . 2.800 2.455 2.303 2.648 . 0 0 "[ . 1]" 1
212 1 24 LYS HA 1 25 LEU H 5.500 . 5.500 3.519 3.343 3.567 . 0 0 "[ . 1]" 1
213 1 24 LYS HB3 1 24 LYS HE3 5.500 . 5.500 4.304 3.273 5.361 . 0 0 "[ . 1]" 1
214 1 24 LYS HB3 1 24 LYS HG3 2.800 . 2.800 2.636 2.552 2.766 . 0 0 "[ . 1]" 1
215 1 24 LYS HB3 1 25 LEU H 3.400 . 3.400 2.470 2.042 3.403 0.003 10 0 "[ . 1]" 1
216 1 24 LYS HD3 1 24 LYS HG3 2.800 . 2.800 2.736 2.504 2.947 0.147 5 0 "[ . 1]" 1
217 1 24 LYS HE3 1 24 LYS HG3 3.400 . 3.400 3.090 2.404 3.518 0.118 9 0 "[ . 1]" 1
218 1 25 LEU H 1 25 LEU HB3 3.400 2.400 3.400 3.299 2.899 3.412 0.012 7 0 "[ . 1]" 1
219 1 25 LEU H 1 25 LEU HG 3.400 . 3.400 2.520 2.184 3.423 0.023 10 0 "[ . 1]" 1
220 1 25 LEU HA 1 25 LEU MD2 5.500 3.900 5.500 3.898 3.429 4.038 0.471 4 0 "[ . 1]" 1
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