NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622940 |
5y22   |
36109 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5y22
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 390
_Distance_constraint_stats_list.Viol_count 690
_Distance_constraint_stats_list.Viol_total 1500.240
_Distance_constraint_stats_list.Viol_max 0.847
_Distance_constraint_stats_list.Viol_rms 0.0506
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0096
_Distance_constraint_stats_list.Viol_average_violations_only 0.1087
_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 LEU 0.771 0.182 5 0 "[ . 1 . 2]"
1 2 ARG 8.423 0.847 18 2 "[ . * . + 2]"
1 3 LEU 9.350 0.847 18 2 "[ . - . + 2]"
1 4 ILE 5.801 0.223 3 0 "[ . 1 . 2]"
1 5 HIS 1.407 0.098 20 0 "[ . 1 . 2]"
1 6 ALA 0.107 0.027 3 0 "[ . 1 . 2]"
1 7 VAL 5.439 0.133 15 0 "[ . 1 . 2]"
1 8 ARG 9.416 0.311 19 0 "[ . 1 . 2]"
1 9 GLY 2.815 0.076 15 0 "[ . 1 . 2]"
1 10 TYR 2.260 0.349 1 0 "[ . 1 . 2]"
1 11 TRP 4.374 0.142 20 0 "[ . 1 . 2]"
1 12 LEU 5.278 0.142 20 0 "[ . 1 . 2]"
1 13 THR 1.235 0.129 3 0 "[ . 1 . 2]"
1 14 ASN 1.467 0.349 1 0 "[ . 1 . 2]"
1 15 LYS 1.694 0.145 4 0 "[ . 1 . 2]"
1 16 VAL 1.687 0.133 11 0 "[ . 1 . 2]"
1 17 PRO 1.345 0.162 15 0 "[ . 1 . 2]"
1 18 ILE 6.642 0.341 6 0 "[ . 1 . 2]"
1 19 LYS 12.097 0.786 2 3 "[ + . - . *]"
1 20 ARG 14.988 0.786 2 9 "[ + ** -** . ** *]"
1 21 PRO 16.304 0.747 9 6 "[ * *. +1* - . * 2]"
1 22 SER 0.805 0.310 7 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 LEU HA 1 1 LEU HB2 2.913 . 3.974 2.861 2.453 3.026 . 0 0 "[ . 1 . 2]" 1
2 1 1 LEU HA 1 1 LEU HB3 2.607 . 3.456 2.628 2.314 3.023 . 0 0 "[ . 1 . 2]" 1
3 1 1 LEU HA 1 1 LEU MD1 2.801 . 3.782 3.030 1.937 3.851 0.069 10 0 "[ . 1 . 2]" 1
4 1 1 LEU HA 1 1 LEU MD2 2.807 . 3.792 2.887 1.948 3.974 0.182 5 0 "[ . 1 . 2]" 1
5 1 1 LEU HB3 1 1 LEU MD2 2.457 . 3.211 2.533 2.143 3.196 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 2 ARG HB2 2.529 . 3.328 2.560 2.492 2.626 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 2 ARG HB3 2.502 . 3.284 3.004 2.991 3.016 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG HA 1 2 ARG HD3 2.923 . 3.991 3.286 1.987 4.619 0.628 10 2 "[ . + . - 2]" 1
9 1 2 ARG HA 1 2 ARG HG2 2.773 . 3.734 3.597 3.009 3.749 0.015 5 0 "[ . 1 . 2]" 1
10 1 2 ARG HA 1 2 ARG HG3 2.670 . 3.561 2.708 2.285 3.029 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG HA 1 3 LEU H 2.629 . 3.493 2.230 2.122 2.537 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HA 1 3 LEU QB 3.142 . 6.000 4.498 4.108 4.683 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG HA 1 4 ILE H 3.697 . 5.405 4.140 3.613 4.998 . 0 0 "[ . 1 . 2]" 1
14 1 2 ARG HA 1 5 HIS H 3.427 . 4.895 4.736 4.404 4.922 0.027 1 0 "[ . 1 . 2]" 1
15 1 2 ARG HA 1 5 HIS HB2 2.913 . 6.000 5.054 4.549 5.501 . 0 0 "[ . 1 . 2]" 1
16 1 2 ARG HA 1 5 HIS HD2 3.025 . 6.000 5.583 5.074 6.012 0.012 16 0 "[ . 1 . 2]" 1
17 1 2 ARG HB2 1 2 ARG HD3 2.782 . 3.750 2.928 2.418 3.641 . 0 0 "[ . 1 . 2]" 1
18 1 2 ARG HB2 1 3 LEU HA 3.270 . 6.000 6.047 6.022 6.082 0.082 2 0 "[ . 1 . 2]" 1
19 1 2 ARG HB3 1 2 ARG HD3 2.585 . 3.420 2.912 2.319 3.457 0.037 3 0 "[ . 1 . 2]" 1
20 1 2 ARG HB3 1 2 ARG HG3 2.234 . 2.858 2.614 2.420 3.004 0.146 18 0 "[ . 1 . 2]" 1
21 1 2 ARG HB3 1 3 LEU H 3.138 . 4.369 3.833 3.151 4.262 . 0 0 "[ . 1 . 2]" 1
22 1 2 ARG HB3 1 3 LEU HA 3.466 . 4.967 5.082 5.013 5.170 0.203 1 0 "[ . 1 . 2]" 1
23 1 2 ARG HB3 1 4 ILE H 3.204 . 4.487 3.628 3.108 4.091 . 0 0 "[ . 1 . 2]" 1
24 1 2 ARG HB3 1 4 ILE HA 3.246 . 6.000 5.732 5.320 6.023 0.023 13 0 "[ . 1 . 2]" 1
25 1 2 ARG HD3 1 2 ARG HG3 2.254 . 2.889 2.340 2.152 2.687 . 0 0 "[ . 1 . 2]" 1
26 1 2 ARG HG3 1 3 LEU HA 3.282 . 4.628 4.741 4.385 5.475 0.847 18 2 "[ . - . + 2]" 1
27 1 2 ARG HG3 1 4 ILE H 3.292 . 4.647 2.613 1.899 4.672 0.038 17 0 "[ . 1 . 2]" 1
28 1 3 LEU H 1 3 LEU HA 2.651 . 3.530 2.768 2.720 2.806 . 0 0 "[ . 1 . 2]" 1
29 1 3 LEU H 1 3 LEU QB 2.250 . 6.000 2.578 2.022 2.834 . 0 0 "[ . 1 . 2]" 1
30 1 3 LEU H 1 3 LEU QD 3.046 . 4.206 3.021 2.444 3.712 . 0 0 "[ . 1 . 2]" 1
31 1 3 LEU H 1 4 ILE H 3.025 . 4.169 2.786 2.648 3.044 . 0 0 "[ . 1 . 2]" 1
32 1 3 LEU HA 1 3 LEU QB 2.076 . 2.615 2.223 2.130 2.486 . 0 0 "[ . 1 . 2]" 1
33 1 3 LEU HA 1 3 LEU QD 2.372 . 6.000 3.163 2.218 3.412 . 0 0 "[ . 1 . 2]" 1
34 1 3 LEU HA 1 4 ILE H 2.610 . 3.462 3.480 3.426 3.544 0.082 9 0 "[ . 1 . 2]" 1
35 1 3 LEU HA 1 5 HIS H 3.243 . 4.557 4.274 4.048 4.556 . 0 0 "[ . 1 . 2]" 1
36 1 3 LEU HA 1 6 ALA H 2.323 . 2.997 2.617 2.543 2.745 . 0 0 "[ . 1 . 2]" 1
37 1 3 LEU HA 1 6 ALA MB 1.936 . 2.404 1.913 1.817 2.038 . 0 0 "[ . 1 . 2]" 1
38 1 3 LEU HA 1 7 VAL MG1 3.082 . 4.270 4.338 4.292 4.371 0.101 8 0 "[ . 1 . 2]" 1
39 1 3 LEU QB 1 3 LEU QD 2.027 . 2.450 1.909 1.883 1.950 . 0 0 "[ . 1 . 2]" 1
40 1 3 LEU QB 1 4 ILE H 2.462 . 6.000 3.122 2.019 3.519 . 0 0 "[ . 1 . 2]" 1
41 1 3 LEU QB 1 4 ILE HA 2.962 . 4.059 4.006 3.566 4.187 0.128 17 0 "[ . 1 . 2]" 1
42 1 3 LEU QB 1 6 ALA H 3.342 . 4.738 4.461 4.383 4.625 . 0 0 "[ . 1 . 2]" 1
43 1 3 LEU QB 1 6 ALA MB 2.543 . 6.000 3.483 3.138 4.314 . 0 0 "[ . 1 . 2]" 1
44 1 3 LEU QB 1 7 VAL MG1 2.484 . 6.000 3.789 3.499 4.298 . 0 0 "[ . 1 . 2]" 1
45 1 3 LEU QD 1 3 LEU HG 2.109 . 2.665 1.891 1.887 1.898 . 0 0 "[ . 1 . 2]" 1
46 1 3 LEU QD 1 4 ILE H 3.047 . 4.208 2.279 1.663 3.529 0.223 3 0 "[ . 1 . 2]" 1
47 1 3 LEU QD 1 4 ILE HA 2.770 . 3.729 2.941 2.477 3.593 . 0 0 "[ . 1 . 2]" 1
48 1 3 LEU QD 1 4 ILE HG12 3.229 . 4.532 2.455 1.933 4.011 . 0 0 "[ . 1 . 2]" 1
49 1 3 LEU QD 1 6 ALA H 3.403 . 4.850 4.532 4.084 4.702 . 0 0 "[ . 1 . 2]" 1
50 1 3 LEU QD 1 6 ALA MB 2.581 . 6.000 3.737 2.832 4.004 . 0 0 "[ . 1 . 2]" 1
51 1 4 ILE H 1 4 ILE HA 2.417 . 3.148 2.780 2.755 2.792 . 0 0 "[ . 1 . 2]" 1
52 1 4 ILE H 1 4 ILE HB 2.253 . 2.888 2.528 2.462 2.596 . 0 0 "[ . 1 . 2]" 1
53 1 4 ILE H 1 4 ILE MD 3.014 . 4.150 3.208 2.944 3.356 . 0 0 "[ . 1 . 2]" 1
54 1 4 ILE H 1 4 ILE HG12 2.748 . 3.692 2.171 2.007 2.281 . 0 0 "[ . 1 . 2]" 1
55 1 4 ILE H 1 4 ILE HG13 2.752 . 3.699 3.637 3.547 3.699 . 0 0 "[ . 1 . 2]" 1
56 1 4 ILE H 1 4 ILE MG 2.489 . 6.000 3.772 3.760 3.783 . 0 0 "[ . 1 . 2]" 1
57 1 4 ILE H 1 5 HIS H 2.720 . 3.645 2.752 2.712 2.839 . 0 0 "[ . 1 . 2]" 1
58 1 4 ILE H 1 5 HIS HB2 3.459 . 4.954 4.842 4.724 4.963 0.009 13 0 "[ . 1 . 2]" 1
59 1 4 ILE H 1 6 ALA H 3.592 . 5.205 3.861 3.768 4.046 . 0 0 "[ . 1 . 2]" 1
60 1 4 ILE H 1 7 VAL MG1 3.404 . 4.852 4.073 3.936 4.247 . 0 0 "[ . 1 . 2]" 1
61 1 4 ILE HA 1 4 ILE HB 2.267 . 6.000 3.021 3.011 3.026 . 0 0 "[ . 1 . 2]" 1
62 1 4 ILE HA 1 4 ILE MD 2.539 . 3.345 1.981 1.942 2.034 . 0 0 "[ . 1 . 2]" 1
63 1 4 ILE HA 1 4 ILE HG12 2.722 . 3.648 3.023 2.946 3.135 . 0 0 "[ . 1 . 2]" 1
64 1 4 ILE HA 1 4 ILE HG13 2.663 . 3.549 3.692 3.661 3.730 0.181 17 0 "[ . 1 . 2]" 1
65 1 4 ILE HA 1 4 ILE MG 2.342 . 3.028 2.456 2.393 2.499 . 0 0 "[ . 1 . 2]" 1
66 1 4 ILE HA 1 5 HIS H 2.845 . 3.857 3.538 3.498 3.573 . 0 0 "[ . 1 . 2]" 1
67 1 4 ILE HA 1 6 ALA H 3.455 . 4.947 4.149 3.968 4.306 . 0 0 "[ . 1 . 2]" 1
68 1 4 ILE HA 1 6 ALA MB 3.544 . 5.114 4.809 4.715 4.936 . 0 0 "[ . 1 . 2]" 1
69 1 4 ILE HA 1 7 VAL H 2.691 . 3.596 3.629 3.525 3.713 0.117 13 0 "[ . 1 . 2]" 1
70 1 4 ILE HA 1 7 VAL HB 2.414 . 6.000 4.576 4.436 4.957 . 0 0 "[ . 1 . 2]" 1
71 1 4 ILE HA 1 7 VAL MG1 2.498 . 3.278 2.175 2.031 2.463 . 0 0 "[ . 1 . 2]" 1
72 1 4 ILE HA 1 8 ARG H 3.142 . 4.376 3.946 3.653 4.139 . 0 0 "[ . 1 . 2]" 1
73 1 4 ILE HB 1 4 ILE MD 2.579 . 3.410 3.237 3.233 3.240 . 0 0 "[ . 1 . 2]" 1
74 1 4 ILE HB 1 4 ILE HG12 2.497 . 3.276 2.444 2.420 2.461 . 0 0 "[ . 1 . 2]" 1
75 1 4 ILE HB 1 4 ILE HG13 2.685 . 3.586 2.459 2.438 2.485 . 0 0 "[ . 1 . 2]" 1
76 1 4 ILE HB 1 4 ILE MG 2.220 . 2.836 2.127 2.122 2.129 . 0 0 "[ . 1 . 2]" 1
77 1 4 ILE HB 1 5 HIS H 2.799 . 3.778 2.616 2.412 2.806 . 0 0 "[ . 1 . 2]" 1
78 1 4 ILE HB 1 5 HIS HD2 3.241 . 4.554 2.706 2.331 3.173 . 0 0 "[ . 1 . 2]" 1
79 1 4 ILE MD 1 4 ILE HG12 2.457 . 3.212 2.119 2.117 2.122 . 0 0 "[ . 1 . 2]" 1
80 1 4 ILE MD 1 4 ILE HG13 2.448 . 3.197 2.118 2.115 2.120 . 0 0 "[ . 1 . 2]" 1
81 1 4 ILE MD 1 4 ILE MG 2.176 . 2.768 1.975 1.953 2.008 . 0 0 "[ . 1 . 2]" 1
82 1 4 ILE MD 1 7 VAL MG1 2.566 . 3.389 2.960 2.648 3.295 . 0 0 "[ . 1 . 2]" 1
83 1 4 ILE HG12 1 4 ILE MG 2.687 . 3.589 3.201 3.196 3.206 . 0 0 "[ . 1 . 2]" 1
84 1 4 ILE HG13 1 4 ILE MG 2.603 . 3.450 2.343 2.309 2.366 . 0 0 "[ . 1 . 2]" 1
85 1 4 ILE MG 1 5 HIS H 2.778 . 3.743 3.348 3.156 3.548 . 0 0 "[ . 1 . 2]" 1
86 1 4 ILE MG 1 5 HIS HA 3.116 . 4.329 3.376 3.267 3.543 . 0 0 "[ . 1 . 2]" 1
87 1 4 ILE MG 1 5 HIS HD2 2.953 . 4.043 3.297 3.017 3.623 . 0 0 "[ . 1 . 2]" 1
88 1 4 ILE MG 1 6 ALA H 3.540 . 5.107 4.801 4.676 4.926 . 0 0 "[ . 1 . 2]" 1
89 1 4 ILE MG 1 7 VAL H 3.476 . 4.986 4.920 4.826 4.987 0.001 17 0 "[ . 1 . 2]" 1
90 1 4 ILE MG 1 7 VAL MG1 3.114 . 4.326 3.325 3.177 3.608 . 0 0 "[ . 1 . 2]" 1
91 1 4 ILE MG 1 8 ARG H 3.543 . 5.112 4.094 3.897 4.298 . 0 0 "[ . 1 . 2]" 1
92 1 4 ILE MG 1 8 ARG HB2 3.111 . 4.321 3.578 3.031 4.006 . 0 0 "[ . 1 . 2]" 1
93 1 4 ILE MG 1 8 ARG HD2 2.872 . 3.903 3.646 3.437 4.058 0.155 19 0 "[ . 1 . 2]" 1
94 1 4 ILE MG 1 8 ARG HG2 3.406 . 4.856 3.367 2.757 3.852 . 0 0 "[ . 1 . 2]" 1
95 1 5 HIS H 1 5 HIS HA 2.734 . 3.669 2.856 2.832 2.888 . 0 0 "[ . 1 . 2]" 1
96 1 5 HIS H 1 5 HIS HB2 2.386 . 3.098 2.349 2.251 2.415 . 0 0 "[ . 1 . 2]" 1
97 1 5 HIS H 1 5 HIS HD2 3.454 . 4.945 2.489 2.257 2.805 . 0 0 "[ . 1 . 2]" 1
98 1 5 HIS H 1 6 ALA H 2.914 . 3.975 2.463 2.357 2.560 . 0 0 "[ . 1 . 2]" 1
99 1 5 HIS H 1 6 ALA MB 3.363 . 4.777 4.161 4.075 4.250 . 0 0 "[ . 1 . 2]" 1
100 1 5 HIS HA 1 5 HIS HD2 2.758 . 3.709 3.534 3.395 3.718 0.009 3 0 "[ . 1 . 2]" 1
101 1 5 HIS HA 1 6 ALA H 2.865 . 3.891 3.466 3.421 3.496 . 0 0 "[ . 1 . 2]" 1
102 1 5 HIS HA 1 8 ARG HB2 2.639 . 3.510 2.497 2.223 3.039 . 0 0 "[ . 1 . 2]" 1
103 1 5 HIS HA 1 9 GLY H 3.216 . 4.509 3.522 2.992 4.139 . 0 0 "[ . 1 . 2]" 1
104 1 5 HIS HB2 1 5 HIS HD2 2.409 . 3.135 3.053 2.967 3.128 . 0 0 "[ . 1 . 2]" 1
105 1 5 HIS HB2 1 5 HIS HE1 3.540 . 5.106 5.171 5.141 5.204 0.098 20 0 "[ . 1 . 2]" 1
106 1 5 HIS HB2 1 6 ALA H 2.541 . 3.348 2.999 2.770 3.184 . 0 0 "[ . 1 . 2]" 1
107 1 5 HIS HB2 1 6 ALA MB 3.134 . 4.362 4.230 4.013 4.385 0.023 4 0 "[ . 1 . 2]" 1
108 1 6 ALA H 1 6 ALA MB 2.117 . 2.677 2.246 2.228 2.273 . 0 0 "[ . 1 . 2]" 1
109 1 6 ALA H 1 7 VAL H 2.507 . 3.293 2.639 2.470 2.792 . 0 0 "[ . 1 . 2]" 1
110 1 6 ALA H 1 7 VAL HA 3.470 . 6.000 5.232 5.100 5.349 . 0 0 "[ . 1 . 2]" 1
111 1 6 ALA H 1 7 VAL MG1 3.224 . 4.524 3.721 3.467 3.844 . 0 0 "[ . 1 . 2]" 1
112 1 6 ALA H 1 8 ARG H 3.585 . 5.191 3.974 3.773 4.089 . 0 0 "[ . 1 . 2]" 1
113 1 6 ALA HA 1 8 ARG H 3.177 . 6.000 4.630 4.455 4.916 . 0 0 "[ . 1 . 2]" 1
114 1 6 ALA MB 1 7 VAL H 2.379 . 3.086 2.409 2.304 2.562 . 0 0 "[ . 1 . 2]" 1
115 1 6 ALA MB 1 7 VAL HA 2.937 . 4.016 3.806 3.709 3.882 . 0 0 "[ . 1 . 2]" 1
116 1 6 ALA MB 1 7 VAL HB 3.433 . 4.906 3.932 3.792 4.101 . 0 0 "[ . 1 . 2]" 1
117 1 6 ALA MB 1 7 VAL MG1 2.745 . 3.687 3.647 3.566 3.714 0.027 3 0 "[ . 1 . 2]" 1
118 1 6 ALA MB 1 8 ARG H 3.338 . 4.731 4.469 4.400 4.590 . 0 0 "[ . 1 . 2]" 1
119 1 7 VAL H 1 7 VAL HA 1.964 . 2.446 2.508 2.492 2.522 0.076 15 0 "[ . 1 . 2]" 1
120 1 7 VAL H 1 7 VAL HB 2.283 . 2.934 2.727 2.627 2.835 . 0 0 "[ . 1 . 2]" 1
121 1 7 VAL H 1 7 VAL MG1 2.186 . 2.783 1.937 1.805 1.998 . 0 0 "[ . 1 . 2]" 1
122 1 7 VAL H 1 7 VAL MG2 2.472 . 6.000 3.788 3.759 3.817 . 0 0 "[ . 1 . 2]" 1
123 1 7 VAL H 1 8 ARG H 2.237 . 2.862 2.406 2.301 2.480 . 0 0 "[ . 1 . 2]" 1
124 1 7 VAL HA 1 7 VAL HB 2.397 . 3.115 2.407 2.366 2.431 . 0 0 "[ . 1 . 2]" 1
125 1 7 VAL HA 1 7 VAL MG1 2.159 . 6.000 3.206 3.193 3.212 . 0 0 "[ . 1 . 2]" 1
126 1 7 VAL HA 1 7 VAL MG2 2.115 . 2.674 2.407 2.369 2.466 . 0 0 "[ . 1 . 2]" 1
127 1 7 VAL HA 1 8 ARG H 2.494 . 6.000 3.550 3.536 3.564 . 0 0 "[ . 1 . 2]" 1
128 1 7 VAL HA 1 11 TRP H 2.955 . 4.046 3.994 3.867 4.092 0.046 13 0 "[ . 1 . 2]" 1
129 1 7 VAL HA 1 10 TYR HB3 2.547 . 3.358 2.272 2.116 2.415 . 0 0 "[ . 1 . 2]" 1
130 1 7 VAL HA 1 10 TYR QD 2.856 . 3.875 3.381 3.177 3.572 . 0 0 "[ . 1 . 2]" 1
131 1 7 VAL HA 1 11 TRP HD1 3.211 . 4.500 4.315 4.166 4.455 . 0 0 "[ . 1 . 2]" 1
132 1 7 VAL HB 1 7 VAL MG1 2.245 . 2.875 2.121 2.119 2.124 . 0 0 "[ . 1 . 2]" 1
133 1 7 VAL HB 1 7 VAL MG2 2.170 . 2.759 2.127 2.124 2.129 . 0 0 "[ . 1 . 2]" 1
134 1 7 VAL HB 1 8 ARG H 2.512 . 6.000 4.059 4.024 4.085 . 0 0 "[ . 1 . 2]" 1
135 1 7 VAL HB 1 8 ARG HA 3.394 . 6.000 5.709 5.657 5.764 . 0 0 "[ . 1 . 2]" 1
136 1 7 VAL MG1 1 7 VAL MG2 1.828 . 2.246 2.083 2.068 2.088 . 0 0 "[ . 1 . 2]" 1
137 1 7 VAL MG1 1 8 ARG H 2.789 . 3.761 2.121 2.068 2.184 . 0 0 "[ . 1 . 2]" 1
138 1 7 VAL MG1 1 8 ARG HG3 3.400 . 4.845 4.347 4.085 4.529 . 0 0 "[ . 1 . 2]" 1
139 1 7 VAL MG1 1 10 TYR HB2 3.583 . 6.000 5.589 5.450 5.772 . 0 0 "[ . 1 . 2]" 1
140 1 7 VAL MG1 1 10 TYR HB3 3.433 . 4.906 4.657 4.540 4.758 . 0 0 "[ . 1 . 2]" 1
141 1 7 VAL MG1 1 10 TYR QD 3.468 . 4.971 5.034 4.936 5.104 0.133 15 0 "[ . 1 . 2]" 1
142 1 7 VAL MG1 1 11 TRP HD1 3.361 . 4.773 4.082 3.798 4.428 . 0 0 "[ . 1 . 2]" 1
143 1 7 VAL MG2 1 8 ARG H 2.721 . 3.646 3.536 3.348 3.649 0.003 17 0 "[ . 1 . 2]" 1
144 1 7 VAL MG2 1 8 ARG HD2 2.855 . 3.874 3.402 3.078 3.706 . 0 0 "[ . 1 . 2]" 1
145 1 7 VAL MG2 1 10 TYR HB2 3.302 . 6.000 4.397 4.163 4.560 . 0 0 "[ . 1 . 2]" 1
146 1 7 VAL MG2 1 10 TYR QD 2.990 . 4.107 2.733 2.599 2.892 . 0 0 "[ . 1 . 2]" 1
147 1 7 VAL MG2 1 10 TYR QE 3.284 . 4.632 4.080 3.875 4.229 . 0 0 "[ . 1 . 2]" 1
148 1 7 VAL MG2 1 11 TRP HB2 3.167 . 6.000 5.497 5.132 5.743 . 0 0 "[ . 1 . 2]" 1
149 1 7 VAL MG2 1 11 TRP HB3 3.146 . 4.384 4.163 3.768 4.437 0.053 13 0 "[ . 1 . 2]" 1
150 1 7 VAL MG2 1 11 TRP HD1 2.324 . 2.999 2.564 2.296 2.787 . 0 0 "[ . 1 . 2]" 1
151 1 7 VAL MG2 1 11 TRP HE1 2.774 . 3.736 3.725 3.388 3.794 0.058 9 0 "[ . 1 . 2]" 1
152 1 8 ARG H 1 8 ARG HA 2.442 . 3.187 2.800 2.778 2.822 . 0 0 "[ . 1 . 2]" 1
153 1 8 ARG H 1 8 ARG HB2 2.270 . 2.914 2.173 2.127 2.229 . 0 0 "[ . 1 . 2]" 1
154 1 8 ARG H 1 8 ARG HB3 2.665 . 3.552 3.291 3.259 3.311 . 0 0 "[ . 1 . 2]" 1
155 1 8 ARG H 1 8 ARG HD2 3.006 . 4.136 2.818 2.682 2.975 . 0 0 "[ . 1 . 2]" 1
156 1 8 ARG H 1 8 ARG HG2 2.929 . 4.002 4.100 3.927 4.255 0.253 2 0 "[ . 1 . 2]" 1
157 1 8 ARG HA 1 8 ARG HB2 2.218 . 6.000 2.947 2.920 2.970 . 0 0 "[ . 1 . 2]" 1
158 1 8 ARG HA 1 8 ARG HB3 2.201 . 2.806 2.525 2.501 2.552 . 0 0 "[ . 1 . 2]" 1
159 1 8 ARG HA 1 8 ARG HD2 2.793 . 3.768 2.382 2.238 2.535 . 0 0 "[ . 1 . 2]" 1
160 1 8 ARG HA 1 8 ARG HG2 2.527 . 3.325 3.602 3.550 3.636 0.311 19 0 "[ . 1 . 2]" 1
161 1 8 ARG HA 1 9 GLY H 2.629 . 3.493 3.558 3.552 3.562 0.069 6 0 "[ . 1 . 2]" 1
162 1 8 ARG HA 1 11 TRP HB2 2.685 . 6.000 5.798 5.683 5.973 . 0 0 "[ . 1 . 2]" 1
163 1 8 ARG HA 1 11 TRP HB3 2.720 . 6.000 5.079 4.917 5.237 . 0 0 "[ . 1 . 2]" 1
164 1 8 ARG HA 1 11 TRP HD1 2.874 . 3.907 2.658 2.491 2.888 . 0 0 "[ . 1 . 2]" 1
165 1 8 ARG HB2 1 8 ARG HD2 2.418 . 3.149 3.106 2.807 3.283 0.134 19 0 "[ . 1 . 2]" 1
166 1 8 ARG HB2 1 9 GLY H 2.587 . 3.424 2.617 2.482 2.791 . 0 0 "[ . 1 . 2]" 1
167 1 8 ARG HB2 1 9 GLY HA2 2.870 . 6.000 4.802 4.672 4.927 . 0 0 "[ . 1 . 2]" 1
168 1 8 ARG HB2 1 12 LEU MD1 2.902 . 3.954 3.819 3.521 3.990 0.036 10 0 "[ . 1 . 2]" 1
169 1 8 ARG HB3 1 9 GLY H 2.970 . 4.072 2.809 2.650 2.937 . 0 0 "[ . 1 . 2]" 1
170 1 8 ARG HD2 1 8 ARG HG2 2.460 . 3.216 3.010 3.004 3.015 . 0 0 "[ . 1 . 2]" 1
171 1 8 ARG HD2 1 8 ARG HG3 2.409 . 3.134 2.422 2.377 2.538 . 0 0 "[ . 1 . 2]" 1
172 1 9 GLY HA2 1 12 LEU H 2.946 . 4.031 3.628 3.502 3.769 . 0 0 "[ . 1 . 2]" 1
173 1 9 GLY HA2 1 12 LEU HB2 2.607 . 3.457 2.335 2.218 2.414 . 0 0 "[ . 1 . 2]" 1
174 1 9 GLY HA2 1 12 LEU HB3 2.853 . 3.870 3.850 3.714 3.901 0.031 20 0 "[ . 1 . 2]" 1
175 1 9 GLY HA2 1 12 LEU HG 3.116 . 4.330 3.887 3.632 4.018 . 0 0 "[ . 1 . 2]" 1
176 1 9 GLY HA2 1 13 THR H 3.473 . 4.981 4.007 3.701 4.133 . 0 0 "[ . 1 . 2]" 1
177 1 9 GLY HA2 1 13 THR MG 3.223 . 4.521 3.487 3.210 3.725 . 0 0 "[ . 1 . 2]" 1
178 1 10 TYR H 1 10 TYR HA 2.334 . 3.015 2.777 2.759 2.799 . 0 0 "[ . 1 . 2]" 1
179 1 10 TYR H 1 10 TYR HB2 2.354 . 3.047 2.747 2.662 2.838 . 0 0 "[ . 1 . 2]" 1
180 1 10 TYR H 1 10 TYR QD 2.834 . 6.000 4.125 4.092 4.149 . 0 0 "[ . 1 . 2]" 1
181 1 10 TYR H 1 11 TRP H 2.650 . 3.528 3.009 2.881 3.095 . 0 0 "[ . 1 . 2]" 1
182 1 10 TYR HA 1 10 TYR HB2 2.301 . 2.963 2.339 2.315 2.366 . 0 0 "[ . 1 . 2]" 1
183 1 10 TYR HA 1 10 TYR HB3 2.388 . 3.101 3.002 2.991 3.012 . 0 0 "[ . 1 . 2]" 1
184 1 10 TYR HA 1 10 TYR QD 2.414 . 3.142 2.665 2.582 2.793 . 0 0 "[ . 1 . 2]" 1
185 1 10 TYR HA 1 10 TYR QE 3.311 . 6.000 4.777 4.719 4.841 . 0 0 "[ . 1 . 2]" 1
186 1 10 TYR HA 1 11 TRP H 2.838 . 3.845 3.608 3.599 3.616 . 0 0 "[ . 1 . 2]" 1
187 1 10 TYR HA 1 11 TRP HA 3.205 . 6.000 4.576 4.561 4.594 . 0 0 "[ . 1 . 2]" 1
188 1 10 TYR HA 1 14 ASN HD21 3.416 . 4.875 3.462 2.836 4.475 . 0 0 "[ . 1 . 2]" 1
189 1 10 TYR HA 1 14 ASN HD22 3.239 . 4.550 3.938 3.638 4.226 . 0 0 "[ . 1 . 2]" 1
190 1 10 TYR HB2 1 10 TYR QD 2.224 . 2.842 2.596 2.509 2.663 . 0 0 "[ . 1 . 2]" 1
191 1 10 TYR HB3 1 10 TYR QD 2.241 . 2.869 2.274 2.256 2.307 . 0 0 "[ . 1 . 2]" 1
192 1 10 TYR HB3 1 11 TRP H 2.708 . 3.625 2.446 2.323 2.517 . 0 0 "[ . 1 . 2]" 1
193 1 10 TYR HB3 1 11 TRP HB3 3.443 . 4.925 4.289 4.199 4.443 . 0 0 "[ . 1 . 2]" 1
194 1 10 TYR HB3 1 11 TRP HD1 3.346 . 4.746 3.653 3.479 3.891 . 0 0 "[ . 1 . 2]" 1
195 1 10 TYR QD 1 11 TRP H 2.967 . 4.067 2.868 2.668 3.056 . 0 0 "[ . 1 . 2]" 1
196 1 10 TYR QD 1 11 TRP HA 2.951 . 4.040 3.803 3.475 4.002 . 0 0 "[ . 1 . 2]" 1
197 1 10 TYR QD 1 11 TRP HB3 3.549 . 5.123 2.950 2.652 3.275 . 0 0 "[ . 1 . 2]" 1
198 1 10 TYR QD 1 11 TRP HD1 2.945 . 4.029 3.259 3.015 3.488 . 0 0 "[ . 1 . 2]" 1
199 1 10 TYR QD 1 11 TRP HE1 3.681 . 6.000 5.745 5.442 5.971 . 0 0 "[ . 1 . 2]" 1
200 1 10 TYR QD 1 14 ASN QB 3.643 . 5.302 4.421 3.872 4.647 . 0 0 "[ . 1 . 2]" 1
201 1 10 TYR QD 1 14 ASN HD21 3.331 . 4.718 3.582 2.973 4.681 . 0 0 "[ . 1 . 2]" 1
202 1 10 TYR QD 1 14 ASN HD22 3.305 . 4.670 3.103 2.761 3.584 . 0 0 "[ . 1 . 2]" 1
203 1 10 TYR QE 1 11 TRP HD1 3.593 . 5.207 5.027 4.618 5.263 0.056 18 0 "[ . 1 . 2]" 1
204 1 10 TYR QE 1 14 ASN QB 3.636 . 5.289 4.271 3.666 4.547 . 0 0 "[ . 1 . 2]" 1
205 1 10 TYR QE 1 14 ASN HD21 3.383 . 4.814 4.297 3.947 5.163 0.349 1 0 "[ . 1 . 2]" 1
206 1 10 TYR QE 1 14 ASN HD22 3.573 . 5.169 3.445 3.024 3.983 . 0 0 "[ . 1 . 2]" 1
207 1 11 TRP H 1 11 TRP HA 2.548 . 3.359 2.858 2.837 2.877 . 0 0 "[ . 1 . 2]" 1
208 1 11 TRP H 1 11 TRP HB2 2.503 . 6.000 3.657 3.643 3.670 . 0 0 "[ . 1 . 2]" 1
209 1 11 TRP H 1 11 TRP HB3 2.447 . 3.196 2.666 2.599 2.731 . 0 0 "[ . 1 . 2]" 1
210 1 11 TRP H 1 11 TRP HD1 2.750 . 3.696 2.464 2.311 2.589 . 0 0 "[ . 1 . 2]" 1
211 1 11 TRP HA 1 11 TRP HB2 2.420 . 3.152 2.428 2.398 2.450 . 0 0 "[ . 1 . 2]" 1
212 1 11 TRP HA 1 11 TRP HB3 2.375 . 3.080 2.436 2.414 2.460 . 0 0 "[ . 1 . 2]" 1
213 1 11 TRP HA 1 11 TRP HD1 2.566 . 6.000 4.444 4.368 4.515 . 0 0 "[ . 1 . 2]" 1
214 1 11 TRP HA 1 11 TRP HE3 2.548 . 6.000 4.291 4.188 4.381 . 0 0 "[ . 1 . 2]" 1
215 1 11 TRP HA 1 12 LEU HA 3.007 . 6.000 4.790 4.746 4.821 . 0 0 "[ . 1 . 2]" 1
216 1 11 TRP HA 1 13 THR H 3.534 . 5.095 4.013 3.767 4.567 . 0 0 "[ . 1 . 2]" 1
217 1 11 TRP HA 1 14 ASN H 3.489 . 5.011 3.124 2.830 3.527 . 0 0 "[ . 1 . 2]" 1
218 1 11 TRP HA 1 14 ASN QB 3.447 . 4.525 2.159 1.908 2.437 0.054 18 0 "[ . 1 . 2]" 1
219 1 11 TRP HA 1 15 LYS QG 3.306 . 4.673 3.484 2.759 4.207 . 0 0 "[ . 1 . 2]" 1
220 1 11 TRP HB2 1 11 TRP HD1 2.589 . 6.000 3.801 3.773 3.823 . 0 0 "[ . 1 . 2]" 1
221 1 11 TRP HB2 1 11 TRP HE3 2.626 . 3.488 2.569 2.516 2.630 . 0 0 "[ . 1 . 2]" 1
222 1 11 TRP HB2 1 12 LEU HG 3.580 . 5.182 5.133 5.045 5.212 0.030 6 0 "[ . 1 . 2]" 1
223 1 11 TRP HB3 1 11 TRP HD1 2.521 . 3.316 2.655 2.618 2.688 . 0 0 "[ . 1 . 2]" 1
224 1 11 TRP HB3 1 11 TRP HE3 2.690 . 6.000 4.104 4.065 4.141 . 0 0 "[ . 1 . 2]" 1
225 1 11 TRP HB3 1 12 LEU HG 3.657 . 5.329 5.457 5.434 5.471 0.142 20 0 "[ . 1 . 2]" 1
226 1 11 TRP HD1 1 12 LEU HG 3.278 . 4.621 4.536 4.371 4.648 0.027 2 0 "[ . 1 . 2]" 1
227 1 11 TRP HE3 1 12 LEU H 2.989 . 4.106 4.138 4.073 4.170 0.064 3 0 "[ . 1 . 2]" 1
228 1 11 TRP HE3 1 15 LYS QG 3.665 . 5.344 2.298 1.883 2.712 0.103 20 0 "[ . 1 . 2]" 1
229 1 11 TRP HH2 1 11 TRP HZ3 2.082 . 2.624 2.441 2.437 2.444 . 0 0 "[ . 1 . 2]" 1
230 1 11 TRP HH2 1 12 LEU MD1 3.391 . 4.828 4.641 4.454 4.800 . 0 0 "[ . 1 . 2]" 1
231 1 11 TRP HZ3 1 12 LEU HA 3.627 . 5.271 4.030 3.917 4.213 . 0 0 "[ . 1 . 2]" 1
232 1 11 TRP HZ3 1 12 LEU MD1 2.897 . 6.000 5.361 5.193 5.542 . 0 0 "[ . 1 . 2]" 1
233 1 12 LEU H 1 12 LEU HA 2.439 . 3.182 2.804 2.781 2.828 . 0 0 "[ . 1 . 2]" 1
234 1 12 LEU H 1 12 LEU HB2 2.429 . 3.166 2.388 2.360 2.436 . 0 0 "[ . 1 . 2]" 1
235 1 12 LEU H 1 12 LEU HB3 2.639 . 3.509 3.559 3.553 3.572 0.063 8 0 "[ . 1 . 2]" 1
236 1 12 LEU H 1 12 LEU MD1 2.655 . 3.536 3.482 3.428 3.515 . 0 0 "[ . 1 . 2]" 1
237 1 12 LEU H 1 12 LEU HG 2.556 . 3.373 2.365 2.304 2.435 . 0 0 "[ . 1 . 2]" 1
238 1 12 LEU H 1 13 THR H 2.621 . 3.480 2.698 2.601 2.782 . 0 0 "[ . 1 . 2]" 1
239 1 12 LEU H 1 13 THR MG 3.543 . 5.112 4.471 4.260 4.606 . 0 0 "[ . 1 . 2]" 1
240 1 12 LEU H 1 14 ASN H 3.672 . 5.357 3.897 3.746 4.020 . 0 0 "[ . 1 . 2]" 1
241 1 12 LEU HA 1 12 LEU HB3 2.365 . 3.064 2.521 2.491 2.537 . 0 0 "[ . 1 . 2]" 1
242 1 12 LEU HA 1 13 THR H 2.792 . 3.767 3.511 3.460 3.573 . 0 0 "[ . 1 . 2]" 1
243 1 12 LEU HA 1 13 THR MG 3.474 . 4.982 4.884 4.756 4.999 0.017 2 0 "[ . 1 . 2]" 1
244 1 12 LEU HA 1 14 ASN H 3.640 . 5.296 4.002 3.833 4.452 . 0 0 "[ . 1 . 2]" 1
245 1 12 LEU HA 1 15 LYS QG 3.313 . 4.685 3.638 2.926 4.593 . 0 0 "[ . 1 . 2]" 1
246 1 12 LEU HA 1 16 VAL H 3.777 . 5.560 5.163 3.692 5.602 0.042 10 0 "[ . 1 . 2]" 1
247 1 12 LEU HB2 1 12 LEU MD1 2.234 . 2.858 2.268 2.222 2.300 . 0 0 "[ . 1 . 2]" 1
248 1 12 LEU HB2 1 13 THR H 2.813 . 3.802 2.835 2.434 3.021 . 0 0 "[ . 1 . 2]" 1
249 1 12 LEU HB2 1 13 THR HA 3.375 . 4.799 4.561 4.372 4.686 . 0 0 "[ . 1 . 2]" 1
250 1 12 LEU HB3 1 12 LEU HG 2.447 . 3.195 3.015 3.011 3.020 . 0 0 "[ . 1 . 2]" 1
251 1 12 LEU HB3 1 13 THR H 2.878 . 3.914 3.702 3.337 3.860 . 0 0 "[ . 1 . 2]" 1
252 1 12 LEU HB3 1 13 THR HA 3.248 . 4.566 4.389 4.164 4.539 . 0 0 "[ . 1 . 2]" 1
253 1 12 LEU HB3 1 13 THR MG 3.267 . 4.601 3.819 3.692 4.045 . 0 0 "[ . 1 . 2]" 1
254 1 12 LEU HB3 1 14 ASN H 3.929 . 5.858 5.279 4.949 5.728 . 0 0 "[ . 1 . 2]" 1
255 1 12 LEU MD1 1 13 THR H 3.095 . 6.000 4.641 4.312 4.780 . 0 0 "[ . 1 . 2]" 1
256 1 12 LEU MD1 1 13 THR MG 2.822 . 3.817 3.520 3.156 3.946 0.129 3 0 "[ . 1 . 2]" 1
257 1 12 LEU HG 1 13 THR H 3.241 . 4.554 4.548 4.410 4.595 0.041 14 0 "[ . 1 . 2]" 1
258 1 13 THR H 1 13 THR HA 2.524 . 3.320 2.907 2.840 2.916 . 0 0 "[ . 1 . 2]" 1
259 1 13 THR H 1 13 THR MG 2.495 . 3.273 2.607 2.340 2.761 . 0 0 "[ . 1 . 2]" 1
260 1 13 THR H 1 14 ASN H 2.603 . 3.450 2.339 2.257 2.597 . 0 0 "[ . 1 . 2]" 1
261 1 13 THR H 1 14 ASN QB 3.963 . 5.477 4.010 3.850 4.252 . 0 0 "[ . 1 . 2]" 1
262 1 13 THR H 1 15 LYS H 3.967 . 5.934 4.201 4.056 4.452 . 0 0 "[ . 1 . 2]" 1
263 1 13 THR HA 1 13 THR MG 2.033 . 2.550 2.285 2.236 2.314 . 0 0 "[ . 1 . 2]" 1
264 1 13 THR HA 1 14 ASN H 2.645 . 3.520 3.355 3.285 3.504 . 0 0 "[ . 1 . 2]" 1
265 1 13 THR HA 1 15 LYS H 3.557 . 5.139 4.554 3.827 5.159 0.020 8 0 "[ . 1 . 2]" 1
266 1 13 THR HA 1 16 VAL H 3.799 . 5.603 4.143 3.680 4.582 . 0 0 "[ . 1 . 2]" 1
267 1 13 THR HA 1 16 VAL QG 2.961 . 4.057 2.526 1.959 3.996 . 0 0 "[ . 1 . 2]" 1
268 1 13 THR HB 1 13 THR MG 2.044 . 2.566 2.132 2.129 2.138 . 0 0 "[ . 1 . 2]" 1
269 1 13 THR HB 1 14 ASN H 2.958 . 6.000 4.069 3.720 4.176 . 0 0 "[ . 1 . 2]" 1
270 1 13 THR MG 1 14 ASN H 3.029 . 4.176 4.193 4.123 4.226 0.050 1 0 "[ . 1 . 2]" 1
271 1 13 THR MG 1 14 ASN HD21 3.685 . 5.382 4.631 4.348 4.794 . 0 0 "[ . 1 . 2]" 1
272 1 13 THR MG 1 14 ASN HD22 3.763 . 5.533 5.397 5.102 5.588 0.055 11 0 "[ . 1 . 2]" 1
273 1 14 ASN H 1 14 ASN QB 2.793 . 3.570 2.210 2.156 2.279 . 0 0 "[ . 1 . 2]" 1
274 1 14 ASN H 1 14 ASN HD21 3.544 . 5.114 2.810 2.575 3.012 . 0 0 "[ . 1 . 2]" 1
275 1 14 ASN H 1 14 ASN HD22 3.386 . 4.819 4.359 4.132 4.549 . 0 0 "[ . 1 . 2]" 1
276 1 14 ASN H 1 15 LYS H 2.965 . 4.064 2.283 2.147 2.502 . 0 0 "[ . 1 . 2]" 1
277 1 14 ASN H 1 16 VAL QG 3.803 . 5.611 3.460 3.302 3.917 . 0 0 "[ . 1 . 2]" 1
278 1 14 ASN QB 1 14 ASN HD21 3.125 . 3.982 2.376 2.202 2.800 . 0 0 "[ . 1 . 2]" 1
279 1 14 ASN QB 1 14 ASN HD22 2.877 . 3.642 3.350 3.287 3.485 . 0 0 "[ . 1 . 2]" 1
280 1 14 ASN QB 1 15 LYS H 3.358 . 4.705 2.812 2.221 3.203 . 0 0 "[ . 1 . 2]" 1
281 1 14 ASN QB 1 15 LYS QG 3.777 . 5.561 3.514 2.825 3.781 . 0 0 "[ . 1 . 2]" 1
282 1 14 ASN QB 1 16 VAL QG 3.409 . 4.827 4.593 4.518 4.705 . 0 0 "[ . 1 . 2]" 1
283 1 15 LYS H 1 15 LYS HA 2.496 . 3.275 2.853 2.815 2.916 . 0 0 "[ . 1 . 2]" 1
284 1 15 LYS H 1 15 LYS HB2 2.535 . 3.339 2.546 2.435 2.681 . 0 0 "[ . 1 . 2]" 1
285 1 15 LYS H 1 15 LYS HB3 2.694 . 3.601 3.605 3.591 3.619 0.018 2 0 "[ . 1 . 2]" 1
286 1 15 LYS H 1 15 LYS QD 3.306 . 4.673 3.333 3.086 4.105 . 0 0 "[ . 1 . 2]" 1
287 1 15 LYS H 1 15 LYS QG 2.642 . 3.514 2.152 1.930 2.417 . 0 0 "[ . 1 . 2]" 1
288 1 15 LYS H 1 16 VAL H 2.562 . 3.383 2.470 2.236 2.542 . 0 0 "[ . 1 . 2]" 1
289 1 15 LYS HA 1 15 LYS HB2 2.498 . 3.278 3.023 3.007 3.028 . 0 0 "[ . 1 . 2]" 1
290 1 15 LYS HA 1 15 LYS HB3 2.387 . 3.099 2.443 2.413 2.492 . 0 0 "[ . 1 . 2]" 1
291 1 15 LYS HA 1 15 LYS QD 2.706 . 3.622 2.153 1.961 3.767 0.145 4 0 "[ . 1 . 2]" 1
292 1 15 LYS HA 1 15 LYS QG 2.438 . 3.181 2.970 2.334 3.055 . 0 0 "[ . 1 . 2]" 1
293 1 15 LYS HA 1 16 VAL H 2.356 . 6.000 3.305 3.200 3.425 . 0 0 "[ . 1 . 2]" 1
294 1 15 LYS HA 1 16 VAL HB 3.702 . 6.000 5.875 5.694 6.077 0.077 3 0 "[ . 1 . 2]" 1
295 1 15 LYS HA 1 16 VAL QG 3.111 . 6.000 4.314 4.221 4.488 . 0 0 "[ . 1 . 2]" 1
296 1 15 LYS HA 1 17 PRO QD 3.955 . 5.910 4.958 4.578 5.442 . 0 0 "[ . 1 . 2]" 1
297 1 15 LYS HB2 1 15 LYS QG 2.399 . 3.118 2.162 2.153 2.230 . 0 0 "[ . 1 . 2]" 1
298 1 15 LYS HB2 1 16 VAL H 2.976 . 4.083 3.183 2.735 3.422 . 0 0 "[ . 1 . 2]" 1
299 1 15 LYS HB2 1 16 VAL HB 3.566 . 6.000 5.426 4.214 5.725 . 0 0 "[ . 1 . 2]" 1
300 1 15 LYS HB3 1 15 LYS HD3 2.797 . 3.775 3.229 2.331 3.761 . 0 0 "[ . 1 . 2]" 1
301 1 15 LYS HB3 1 15 LYS QG 2.382 . 3.092 2.340 2.314 2.418 . 0 0 "[ . 1 . 2]" 1
302 1 15 LYS HB3 1 16 VAL H 2.963 . 4.060 4.091 3.843 4.193 0.133 11 0 "[ . 1 . 2]" 1
303 1 15 LYS QD 1 15 LYS HE3 2.955 . 4.046 2.322 2.168 2.392 . 0 0 "[ . 1 . 2]" 1
304 1 15 LYS QD 1 16 VAL H 3.792 . 5.590 4.737 4.573 5.419 . 0 0 "[ . 1 . 2]" 1
305 1 15 LYS HD3 1 15 LYS QG 2.585 . 3.421 2.293 2.154 2.359 . 0 0 "[ . 1 . 2]" 1
306 1 15 LYS HE2 1 15 LYS QG 3.020 . 4.160 2.816 2.296 3.398 . 0 0 "[ . 1 . 2]" 1
307 1 15 LYS HE3 1 15 LYS QG 2.998 . 4.122 2.609 2.293 3.336 . 0 0 "[ . 1 . 2]" 1
308 1 15 LYS QG 1 16 VAL H 3.214 . 4.505 4.124 3.883 4.299 . 0 0 "[ . 1 . 2]" 1
309 1 15 LYS QG 1 16 VAL QG 3.166 . 4.419 4.145 3.779 4.320 . 0 0 "[ . 1 . 2]" 1
310 1 16 VAL H 1 16 VAL HA 2.622 . 3.481 2.884 2.795 2.926 . 0 0 "[ . 1 . 2]" 1
311 1 16 VAL H 1 16 VAL HB 2.403 . 3.125 2.752 2.654 3.001 . 0 0 "[ . 1 . 2]" 1
312 1 16 VAL H 1 16 VAL QG 2.265 . 2.906 1.779 1.627 2.008 . 0 0 "[ . 1 . 2]" 1
313 1 16 VAL H 1 17 PRO QD 3.251 . 4.572 4.179 4.082 4.284 . 0 0 "[ . 1 . 2]" 1
314 1 16 VAL HA 1 16 VAL HB 2.505 . 3.289 2.961 2.345 3.008 . 0 0 "[ . 1 . 2]" 1
315 1 16 VAL HA 1 16 VAL QG 2.104 . 2.657 2.140 2.118 2.444 . 0 0 "[ . 1 . 2]" 1
316 1 16 VAL HA 1 17 PRO QD 2.146 . 2.722 1.914 1.859 1.998 . 0 0 "[ . 1 . 2]" 1
317 1 16 VAL HA 1 17 PRO HG3 2.704 . 6.000 4.250 4.083 4.436 . 0 0 "[ . 1 . 2]" 1
318 1 16 VAL HB 1 16 VAL QG 2.029 . 2.543 1.895 1.892 1.899 . 0 0 "[ . 1 . 2]" 1
319 1 16 VAL HB 1 17 PRO QD 2.749 . 6.000 4.006 3.695 4.180 . 0 0 "[ . 1 . 2]" 1
320 1 16 VAL QG 1 17 PRO HA 3.362 . 4.775 4.371 3.838 4.532 . 0 0 "[ . 1 . 2]" 1
321 1 16 VAL QG 1 17 PRO QD 2.475 . 3.240 2.446 2.115 2.688 . 0 0 "[ . 1 . 2]" 1
322 1 16 VAL QG 1 17 PRO HG3 2.969 . 6.000 4.661 4.454 4.884 . 0 0 "[ . 1 . 2]" 1
323 1 16 VAL QG 1 18 ILE H 2.823 . 6.000 4.933 3.958 5.413 . 0 0 "[ . 1 . 2]" 1
324 1 17 PRO HA 1 17 PRO HB3 2.311 . 2.979 2.284 2.259 2.311 . 0 0 "[ . 1 . 2]" 1
325 1 17 PRO HA 1 17 PRO QD 3.184 . 4.451 3.422 3.300 3.488 . 0 0 "[ . 1 . 2]" 1
326 1 17 PRO HA 1 18 ILE H 2.274 . 2.921 2.180 2.107 2.341 . 0 0 "[ . 1 . 2]" 1
327 1 17 PRO HA 1 18 ILE HA 3.423 . 4.888 4.381 4.310 4.462 . 0 0 "[ . 1 . 2]" 1
328 1 17 PRO HA 1 18 ILE HB 3.492 . 5.016 4.732 4.576 4.878 . 0 0 "[ . 1 . 2]" 1
329 1 17 PRO HB2 1 17 PRO QD 2.132 . 6.000 3.180 2.879 3.553 . 0 0 "[ . 1 . 2]" 1
330 1 17 PRO HB2 1 18 ILE H 2.801 . 3.782 3.599 2.868 3.944 0.162 15 0 "[ . 1 . 2]" 1
331 1 17 PRO HB2 1 18 ILE HA 3.255 . 4.580 4.553 4.335 4.677 0.097 11 0 "[ . 1 . 2]" 1
332 1 17 PRO HB3 1 17 PRO QD 3.034 . 4.184 3.302 2.908 3.545 . 0 0 "[ . 1 . 2]" 1
333 1 17 PRO HB3 1 18 ILE H 3.168 . 4.423 3.690 3.061 4.173 . 0 0 "[ . 1 . 2]" 1
334 1 17 PRO QD 1 18 ILE H 3.432 . 6.000 4.916 4.805 5.002 . 0 0 "[ . 1 . 2]" 1
335 1 18 ILE H 1 18 ILE HA 2.438 . 3.181 2.815 2.245 2.941 . 0 0 "[ . 1 . 2]" 1
336 1 18 ILE H 1 18 ILE HB 2.464 . 3.223 2.781 2.569 3.488 0.265 13 0 "[ . 1 . 2]" 1
337 1 18 ILE H 1 18 ILE HG12 2.785 . 3.754 3.601 3.203 3.907 0.153 17 0 "[ . 1 . 2]" 1
338 1 18 ILE H 1 18 ILE HG13 2.850 . 3.865 2.511 2.141 2.906 . 0 0 "[ . 1 . 2]" 1
339 1 18 ILE H 1 18 ILE MG 2.592 . 6.000 3.868 3.799 4.019 . 0 0 "[ . 1 . 2]" 1
340 1 18 ILE H 1 19 LYS H 2.814 . 3.804 3.761 3.242 4.145 0.341 6 0 "[ . 1 . 2]" 1
341 1 18 ILE HA 1 18 ILE HG12 2.860 . 3.882 2.573 2.452 2.648 . 0 0 "[ . 1 . 2]" 1
342 1 18 ILE HA 1 18 ILE HG13 2.946 . 4.031 3.098 2.947 3.197 . 0 0 "[ . 1 . 2]" 1
343 1 18 ILE HA 1 18 ILE MG 1.973 . 2.460 2.360 2.314 2.438 . 0 0 "[ . 1 . 2]" 1
344 1 18 ILE HA 1 19 LYS H 2.091 . 2.638 2.264 2.037 2.395 . 0 0 "[ . 1 . 2]" 1
345 1 18 ILE HB 1 18 ILE HG12 2.870 . 3.899 3.028 3.019 3.031 . 0 0 "[ . 1 . 2]" 1
346 1 18 ILE HB 1 18 ILE HG13 2.614 . 3.468 2.470 2.436 2.485 . 0 0 "[ . 1 . 2]" 1
347 1 18 ILE HB 1 18 ILE MG 2.227 . 2.847 2.132 2.128 2.138 . 0 0 "[ . 1 . 2]" 1
348 1 18 ILE MD 1 18 ILE HG12 2.464 . 3.223 2.118 2.114 2.120 . 0 0 "[ . 1 . 2]" 1
349 1 18 ILE MD 1 18 ILE HG13 2.457 . 3.211 2.120 2.116 2.122 . 0 0 "[ . 1 . 2]" 1
350 1 18 ILE HG12 1 19 LYS H 3.619 . 5.257 4.812 4.568 4.957 . 0 0 "[ . 1 . 2]" 1
351 1 18 ILE HG13 1 19 LYS H 3.455 . 4.947 5.084 5.024 5.192 0.245 3 0 "[ . 1 . 2]" 1
352 1 18 ILE MG 1 19 LYS H 2.797 . 3.775 3.520 2.697 3.796 0.021 4 0 "[ . 1 . 2]" 1
353 1 19 LYS H 1 19 LYS HA 2.734 . 3.668 2.871 2.751 2.926 . 0 0 "[ . 1 . 2]" 1
354 1 19 LYS H 1 19 LYS HB2 2.595 . 6.000 2.721 2.347 3.622 . 0 0 "[ . 1 . 2]" 1
355 1 19 LYS H 1 19 LYS HB3 2.498 . 3.278 3.108 2.347 3.681 0.403 19 0 "[ . 1 . 2]" 1
356 1 19 LYS H 1 19 LYS HG3 3.038 . 4.192 3.585 2.264 4.554 0.362 9 0 "[ . 1 . 2]" 1
357 1 19 LYS H 1 20 ARG H 3.284 . 4.632 2.392 2.123 2.836 . 0 0 "[ . 1 . 2]" 1
358 1 19 LYS HA 1 19 LYS HB2 2.700 . 3.611 2.753 2.415 3.026 . 0 0 "[ . 1 . 2]" 1
359 1 19 LYS HA 1 19 LYS HB3 2.496 . 3.275 2.620 2.400 3.023 . 0 0 "[ . 1 . 2]" 1
360 1 19 LYS HA 1 19 LYS HG3 2.846 . 3.859 3.312 2.399 3.825 . 0 0 "[ . 1 . 2]" 1
361 1 19 LYS HA 1 20 ARG H 2.157 . 6.000 3.432 3.264 3.554 . 0 0 "[ . 1 . 2]" 1
362 1 19 LYS HB2 1 19 LYS HG3 2.649 . 3.526 2.513 2.335 2.999 . 0 0 "[ . 1 . 2]" 1
363 1 19 LYS HB3 1 20 ARG H 3.023 . 4.166 3.667 2.133 4.256 0.090 20 0 "[ . 1 . 2]" 1
364 1 19 LYS HD3 1 19 LYS HE2 2.638 . 3.508 2.604 2.292 3.018 . 0 0 "[ . 1 . 2]" 1
365 1 19 LYS HD3 1 19 LYS HG3 2.487 . 3.260 2.804 2.450 3.019 . 0 0 "[ . 1 . 2]" 1
366 1 19 LYS HE2 1 19 LYS HG3 3.043 . 4.201 3.174 2.445 4.240 0.039 3 0 "[ . 1 . 2]" 1
367 1 19 LYS HG3 1 20 ARG H 3.380 . 4.808 4.368 2.761 5.594 0.786 2 3 "[ + . - . *]" 1
368 1 20 ARG H 1 20 ARG HB3 2.664 . 3.551 3.187 2.452 3.684 0.133 9 0 "[ . 1 . 2]" 1
369 1 20 ARG H 1 20 ARG HG3 2.704 . 3.618 2.911 2.284 3.908 0.290 14 0 "[ . 1 . 2]" 1
370 1 20 ARG HA 1 21 PRO HD2 3.423 . 4.888 2.679 2.295 3.151 . 0 0 "[ . 1 . 2]" 1
371 1 20 ARG HA 1 21 PRO HD3 3.413 . 4.869 1.962 1.869 2.195 0.088 7 0 "[ . 1 . 2]" 1
372 1 20 ARG HB2 1 21 PRO HD2 2.943 . 4.026 3.551 2.425 4.506 0.480 20 0 "[ . 1 . 2]" 1
373 1 20 ARG HB3 1 20 ARG HD3 2.473 . 3.237 3.180 2.455 3.799 0.562 5 5 "[ +* -1 . * *]" 1
374 1 20 ARG HB3 1 21 PRO HD2 3.157 . 4.402 3.339 2.091 4.345 . 0 0 "[ . 1 . 2]" 1
375 1 20 ARG HG3 1 21 PRO HD2 3.289 . 4.641 4.796 4.210 5.388 0.747 9 4 "[ * . +1* . - 2]" 1
376 1 21 PRO HA 1 21 PRO HB2 2.387 . 3.099 2.899 2.699 2.990 . 0 0 "[ . 1 . 2]" 1
377 1 21 PRO HA 1 21 PRO HB3 2.701 . 3.613 2.282 2.257 2.313 . 0 0 "[ . 1 . 2]" 1
378 1 21 PRO HA 1 22 SER H 2.319 . 2.991 2.377 2.135 3.301 0.310 7 0 "[ . 1 . 2]" 1
379 1 21 PRO HB2 1 21 PRO HD2 3.562 . 5.148 3.185 2.949 3.975 . 0 0 "[ . 1 . 2]" 1
380 1 21 PRO HB2 1 21 PRO HD3 3.251 . 4.572 3.937 3.869 4.070 . 0 0 "[ . 1 . 2]" 1
381 1 21 PRO HB2 1 21 PRO HG3 2.897 . 3.946 2.933 2.694 2.994 . 0 0 "[ . 1 . 2]" 1
382 1 21 PRO HB2 1 22 SER H 3.418 . 4.878 4.101 3.392 4.308 . 0 0 "[ . 1 . 2]" 1
383 1 21 PRO HB3 1 21 PRO HD2 2.614 . 3.468 3.915 3.877 3.988 0.520 4 2 "[ +. 1 - . 2]" 1
384 1 21 PRO HB3 1 21 PRO HG3 2.011 . 2.517 2.296 2.247 2.321 . 0 0 "[ . 1 . 2]" 1
385 1 21 PRO HB3 1 22 SER H 3.206 . 4.491 4.192 3.524 4.653 0.162 2 0 "[ . 1 . 2]" 1
386 1 21 PRO HD2 1 21 PRO HG3 2.631 . 3.497 2.954 2.755 2.994 . 0 0 "[ . 1 . 2]" 1
387 1 21 PRO HD3 1 21 PRO HG3 2.617 . 3.473 2.294 2.259 2.317 . 0 0 "[ . 1 . 2]" 1
388 1 22 SER H 1 22 SER HA 2.533 . 3.335 2.777 2.257 2.942 . 0 0 "[ . 1 . 2]" 1
389 1 22 SER H 1 22 SER QB 3.061 . 4.232 2.740 2.340 3.368 . 0 0 "[ . 1 . 2]" 1
390 1 22 SER HA 1 22 SER HB3 2.535 . 3.339 2.637 2.374 3.034 . 0 0 "[ . 1 . 2]" 1
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