NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452541 |
2vxd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2vxd
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 532
_Distance_constraint_stats_list.Viol_count 682
_Distance_constraint_stats_list.Viol_total 285.095
_Distance_constraint_stats_list.Viol_max 0.095
_Distance_constraint_stats_list.Viol_rms 0.0069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0209
_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 3 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 VAL 1.120 0.057 1 0 "[ . 1 . 2]"
1 5 GLU 0.767 0.057 1 0 "[ . 1 . 2]"
1 6 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ILE 0.156 0.020 17 0 "[ . 1 . 2]"
1 8 LYS 0.001 0.001 9 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LYS 0.099 0.020 17 0 "[ . 1 . 2]"
1 11 MET 1.320 0.063 11 0 "[ . 1 . 2]"
1 12 GLN 0.950 0.061 2 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 16 0 "[ . 1 . 2]"
1 14 SER 0.004 0.004 13 0 "[ . 1 . 2]"
1 15 ILE 1.675 0.089 4 0 "[ . 1 . 2]"
1 16 GLU 0.811 0.089 4 0 "[ . 1 . 2]"
1 17 LYS 0.026 0.010 5 0 "[ . 1 . 2]"
1 18 GLY 0.020 0.012 11 0 "[ . 1 . 2]"
1 19 GLY 0.043 0.012 11 0 "[ . 1 . 2]"
1 20 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.172 0.015 14 0 "[ . 1 . 2]"
1 22 PRO 0.053 0.022 9 0 "[ . 1 . 2]"
1 23 LYS 1.177 0.053 5 0 "[ . 1 . 2]"
1 24 VAL 0.296 0.036 10 0 "[ . 1 . 2]"
1 25 GLU 0.642 0.050 2 0 "[ . 1 . 2]"
1 26 ALA 1.008 0.053 5 0 "[ . 1 . 2]"
1 27 LYS 0.071 0.012 17 0 "[ . 1 . 2]"
1 28 PHE 0.256 0.022 9 0 "[ . 1 . 2]"
1 29 ILE 0.523 0.044 2 0 "[ . 1 . 2]"
1 30 ASN 0.120 0.016 2 0 "[ . 1 . 2]"
1 31 TYR 1.510 0.063 11 0 "[ . 1 . 2]"
1 32 VAL 1.216 0.067 10 0 "[ . 1 . 2]"
1 33 LYS 0.930 0.067 10 0 "[ . 1 . 2]"
1 34 ASN 0.014 0.014 18 0 "[ . 1 . 2]"
1 35 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 PHE 0.415 0.032 11 0 "[ . 1 . 2]"
1 37 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 MET 0.836 0.057 18 0 "[ . 1 . 2]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLN 0.004 0.002 6 0 "[ . 1 . 2]"
1 42 GLU 0.473 0.033 2 0 "[ . 1 . 2]"
1 43 ALA 0.027 0.009 1 0 "[ . 1 . 2]"
1 44 ILE 0.124 0.015 11 0 "[ . 1 . 2]"
1 45 GLN 0.986 0.035 9 0 "[ . 1 . 2]"
1 46 ASP 0.008 0.003 11 0 "[ . 1 . 2]"
1 47 LEU 2.022 0.066 19 0 "[ . 1 . 2]"
1 48 TRP 4.097 0.066 19 0 "[ . 1 . 2]"
1 49 GLN 0.022 0.013 11 0 "[ . 1 . 2]"
1 50 TRP 0.054 0.009 6 0 "[ . 1 . 2]"
1 51 ARG 1.184 0.048 9 0 "[ . 1 . 2]"
1 52 LYS 1.770 0.095 8 0 "[ . 1 . 2]"
1 53 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 LEU 1.506 0.095 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 3 SER HA 1 4 VAL H 3.000 . 3.600 2.390 2.150 2.718 . 0 0 "[ . 1 . 2]" 1
2 1 3 SER HA 1 5 GLU H 4.000 . 6.000 4.197 3.865 4.575 . 0 0 "[ . 1 . 2]" 1
3 1 3 SER HA 1 6 ASP QB 4.000 . 6.000 4.827 4.560 5.233 . 0 0 "[ . 1 . 2]" 1
4 1 3 SER HA 1 6 ASP H 4.000 . 6.000 4.768 4.484 4.891 . 0 0 "[ . 1 . 2]" 1
5 1 3 SER HA 1 7 ILE H 4.000 . 6.000 5.462 5.089 5.671 . 0 0 "[ . 1 . 2]" 1
6 1 3 SER HB3 1 4 VAL H 3.000 . 3.600 2.815 2.143 3.502 . 0 0 "[ . 1 . 2]" 1
7 1 3 SER HB3 1 5 GLU H 3.000 . 3.600 2.815 2.302 3.330 . 0 0 "[ . 1 . 2]" 1
8 1 3 SER HB3 1 6 ASP QB 4.000 . 6.000 4.084 2.658 5.461 . 0 0 "[ . 1 . 2]" 1
9 1 3 SER HB3 1 6 ASP H 4.000 . 6.000 3.343 2.454 4.483 . 0 0 "[ . 1 . 2]" 1
10 1 3 SER HB2 1 5 GLU H 4.000 . 6.000 3.714 2.549 4.578 . 0 0 "[ . 1 . 2]" 1
11 1 3 SER HB2 1 6 ASP H 4.000 . 6.000 3.333 2.346 4.496 . 0 0 "[ . 1 . 2]" 1
12 1 3 SER H 1 6 ASP QB 4.000 . 6.000 3.095 2.148 4.866 . 0 0 "[ . 1 . 2]" 1
13 1 4 VAL HA 1 43 ALA MB 4.000 . 6.000 4.477 3.910 4.769 . 0 0 "[ . 1 . 2]" 1
14 1 4 VAL HA 1 5 GLU H 3.000 . 3.600 3.494 3.470 3.518 . 0 0 "[ . 1 . 2]" 1
15 1 4 VAL HA 1 6 ASP H 4.000 . 6.000 4.318 4.162 4.422 . 0 0 "[ . 1 . 2]" 1
16 1 4 VAL HA 1 7 ILE HB 3.000 . 3.600 2.663 2.412 3.090 . 0 0 "[ . 1 . 2]" 1
17 1 4 VAL HA 1 7 ILE MD 3.000 . 3.600 2.065 1.851 2.505 . 0 0 "[ . 1 . 2]" 1
18 1 4 VAL HA 1 7 ILE HG13 4.000 . 4.700 3.363 2.786 3.929 . 0 0 "[ . 1 . 2]" 1
19 1 4 VAL HA 1 7 ILE MG 4.000 . 6.000 4.018 3.819 4.418 . 0 0 "[ . 1 . 2]" 1
20 1 4 VAL HA 1 7 ILE H 4.000 . 4.700 3.314 3.214 3.458 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL HA 1 8 LYS H 4.000 . 4.700 3.979 3.638 4.316 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL HB 1 5 GLU H 3.000 . 3.600 3.218 2.787 3.657 0.057 1 0 "[ . 1 . 2]" 1
23 1 4 VAL MG1 1 43 ALA HA 4.000 . 4.700 4.444 3.727 4.709 0.009 1 0 "[ . 1 . 2]" 1
24 1 4 VAL MG1 1 46 ASP QB 4.000 . 4.700 3.309 2.461 3.998 . 0 0 "[ . 1 . 2]" 1
25 1 4 VAL MG1 1 47 LEU HA 4.000 . 6.000 4.422 3.270 5.899 . 0 0 "[ . 1 . 2]" 1
26 1 4 VAL MG1 1 47 LEU HG 4.000 . 6.000 4.751 3.872 6.014 0.014 7 0 "[ . 1 . 2]" 1
27 1 4 VAL MG1 1 5 GLU QG 4.000 . 4.700 3.791 2.282 4.715 0.015 15 0 "[ . 1 . 2]" 1
28 1 4 VAL MG1 1 5 GLU H 3.000 . 3.600 2.933 1.953 3.612 0.012 14 0 "[ . 1 . 2]" 1
29 1 4 VAL MG2 1 43 ALA HA 3.000 . 3.600 2.780 2.408 3.063 . 0 0 "[ . 1 . 2]" 1
30 1 4 VAL MG2 1 43 ALA MB 2.200 . 2.700 2.482 2.008 2.700 . 0 0 "[ . 1 . 2]" 1
31 1 4 VAL MG2 1 43 ALA H 4.000 . 6.000 4.885 4.369 5.164 . 0 0 "[ . 1 . 2]" 1
32 1 4 VAL MG2 1 46 ASP QB 3.000 . 3.600 2.975 2.541 3.293 . 0 0 "[ . 1 . 2]" 1
33 1 4 VAL MG2 1 47 LEU HA 4.000 . 6.000 4.453 4.100 4.913 . 0 0 "[ . 1 . 2]" 1
34 1 4 VAL MG2 1 47 LEU HG 3.000 . 3.600 3.609 3.528 3.623 0.023 10 0 "[ . 1 . 2]" 1
35 1 4 VAL MG2 1 5 GLU QG 4.000 . 6.000 4.907 4.514 5.312 . 0 0 "[ . 1 . 2]" 1
36 1 4 VAL MG2 1 5 GLU H 4.000 . 4.700 4.010 3.957 4.064 . 0 0 "[ . 1 . 2]" 1
37 1 4 VAL MG2 1 7 ILE H 4.000 . 6.000 4.827 4.293 5.185 . 0 0 "[ . 1 . 2]" 1
38 1 4 VAL H 1 5 GLU QG 3.000 . 3.600 3.612 3.580 3.627 0.027 3 0 "[ . 1 . 2]" 1
39 1 4 VAL H 1 5 GLU H 3.000 . 3.600 2.570 2.549 2.608 . 0 0 "[ . 1 . 2]" 1
40 1 4 VAL H 1 7 ILE MD 4.000 . 6.000 3.754 3.340 4.653 . 0 0 "[ . 1 . 2]" 1
41 1 5 GLU HA 1 6 ASP H 4.000 . 4.700 3.540 3.523 3.545 . 0 0 "[ . 1 . 2]" 1
42 1 5 GLU HA 1 7 ILE H 4.000 . 6.000 4.411 4.187 4.654 . 0 0 "[ . 1 . 2]" 1
43 1 5 GLU HA 1 8 LYS HB2 3.000 . 3.600 2.696 2.488 2.850 . 0 0 "[ . 1 . 2]" 1
44 1 5 GLU HA 1 8 LYS QD 4.000 . 6.000 3.440 2.514 4.729 . 0 0 "[ . 1 . 2]" 1
45 1 5 GLU HA 1 8 LYS HG2 4.000 . 6.000 5.225 4.946 5.527 . 0 0 "[ . 1 . 2]" 1
46 1 5 GLU HA 1 8 LYS H 4.000 . 4.700 3.524 3.379 3.676 . 0 0 "[ . 1 . 2]" 1
47 1 5 GLU HA 1 9 ALA H 4.000 . 6.000 4.017 3.923 4.110 . 0 0 "[ . 1 . 2]" 1
48 1 5 GLU QB 1 6 ASP H 4.000 . 4.700 2.913 2.498 3.339 . 0 0 "[ . 1 . 2]" 1
49 1 5 GLU QG 1 6 ASP HA 4.000 . 6.000 4.724 3.434 5.722 . 0 0 "[ . 1 . 2]" 1
50 1 5 GLU QG 1 6 ASP H 4.000 . 4.700 2.838 1.902 3.799 . 0 0 "[ . 1 . 2]" 1
51 1 5 GLU H 1 6 ASP HA 4.000 . 6.000 5.312 5.250 5.358 . 0 0 "[ . 1 . 2]" 1
52 1 5 GLU H 1 6 ASP H 3.000 . 3.600 2.706 2.624 2.770 . 0 0 "[ . 1 . 2]" 1
53 1 5 GLU H 1 7 ILE H 4.000 . 6.000 4.071 3.948 4.297 . 0 0 "[ . 1 . 2]" 1
54 1 6 ASP HA 1 10 LYS H 4.000 . 6.000 3.971 3.855 4.139 . 0 0 "[ . 1 . 2]" 1
55 1 6 ASP HA 1 7 ILE HA 4.000 . 6.000 4.782 4.766 4.804 . 0 0 "[ . 1 . 2]" 1
56 1 6 ASP HA 1 7 ILE H 3.000 . 3.600 3.520 3.503 3.546 . 0 0 "[ . 1 . 2]" 1
57 1 6 ASP HA 1 9 ALA MB 3.000 . 3.600 2.705 2.409 2.893 . 0 0 "[ . 1 . 2]" 1
58 1 6 ASP HA 1 9 ALA H 4.000 . 4.700 3.536 3.459 3.606 . 0 0 "[ . 1 . 2]" 1
59 1 6 ASP QB 1 7 ILE MD 4.000 . 6.000 4.256 4.021 4.490 . 0 0 "[ . 1 . 2]" 1
60 1 6 ASP QB 1 7 ILE H 3.000 . 3.600 2.658 2.541 2.804 . 0 0 "[ . 1 . 2]" 1
61 1 6 ASP QB 1 9 ALA MB 4.000 . 6.000 4.423 4.099 4.585 . 0 0 "[ . 1 . 2]" 1
62 1 6 ASP H 1 7 ILE H 3.000 . 3.600 2.576 2.503 2.719 . 0 0 "[ . 1 . 2]" 1
63 1 7 ILE HA 1 10 LYS H 3.000 . 3.600 3.580 3.428 3.620 0.020 17 0 "[ . 1 . 2]" 1
64 1 7 ILE HA 1 11 MET H 4.000 . 6.000 3.973 3.857 4.095 . 0 0 "[ . 1 . 2]" 1
65 1 7 ILE HA 1 36 PHE QD 4.000 . 6.000 3.038 2.670 3.359 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE HA 1 36 PHE QE 4.000 . 6.000 2.580 2.191 2.853 . 0 0 "[ . 1 . 2]" 1
67 1 7 ILE HA 1 36 PHE HZ 4.000 . 6.000 4.204 3.813 4.487 . 0 0 "[ . 1 . 2]" 1
68 1 7 ILE HA 1 8 LYS H 4.000 . 4.700 3.538 3.522 3.547 . 0 0 "[ . 1 . 2]" 1
69 1 7 ILE HA 1 9 ALA H 4.000 . 6.000 4.553 4.391 4.635 . 0 0 "[ . 1 . 2]" 1
70 1 7 ILE HB 1 8 LYS H 2.200 . 2.700 2.577 2.540 2.664 . 0 0 "[ . 1 . 2]" 1
71 1 7 ILE MD 1 11 MET ME 4.000 . 4.700 4.266 4.041 4.675 . 0 0 "[ . 1 . 2]" 1
72 1 7 ILE MD 1 36 PHE HB3 3.000 . 3.600 2.480 2.034 2.771 . 0 0 "[ . 1 . 2]" 1
73 1 7 ILE MD 1 36 PHE HB2 3.000 . 3.600 2.942 2.423 3.338 . 0 0 "[ . 1 . 2]" 1
74 1 7 ILE MD 1 36 PHE QD 3.000 . 3.600 3.496 3.108 3.609 0.009 15 0 "[ . 1 . 2]" 1
75 1 7 ILE MD 1 36 PHE QE 4.000 . 6.000 4.817 4.510 4.962 . 0 0 "[ . 1 . 2]" 1
76 1 7 ILE HG13 1 36 PHE QD 3.000 . 3.600 3.451 3.266 3.617 0.017 18 0 "[ . 1 . 2]" 1
77 1 7 ILE HG12 1 36 PHE HB3 3.000 . 3.600 2.248 1.976 2.851 . 0 0 "[ . 1 . 2]" 1
78 1 7 ILE MG 1 10 LYS QG 4.000 . 6.000 5.258 4.432 5.749 . 0 0 "[ . 1 . 2]" 1
79 1 7 ILE MG 1 10 LYS H 4.000 . 6.000 4.750 4.599 4.809 . 0 0 "[ . 1 . 2]" 1
80 1 7 ILE MG 1 11 MET HA 4.000 . 6.000 5.193 5.035 5.284 . 0 0 "[ . 1 . 2]" 1
81 1 7 ILE MG 1 11 MET ME 2.200 . 2.700 2.127 1.901 2.609 . 0 0 "[ . 1 . 2]" 1
82 1 7 ILE MG 1 11 MET QG 3.000 . 3.600 2.788 2.523 3.589 . 0 0 "[ . 1 . 2]" 1
83 1 7 ILE MG 1 11 MET H 4.000 . 4.700 3.916 3.828 3.960 . 0 0 "[ . 1 . 2]" 1
84 1 7 ILE MG 1 31 TYR QE 4.000 . 6.000 4.634 4.411 4.963 . 0 0 "[ . 1 . 2]" 1
85 1 7 ILE MG 1 32 VAL HA 4.000 . 6.000 4.072 3.895 4.325 . 0 0 "[ . 1 . 2]" 1
86 1 7 ILE MG 1 36 PHE HB3 4.000 . 4.700 2.898 2.710 3.047 . 0 0 "[ . 1 . 2]" 1
87 1 7 ILE MG 1 36 PHE HB2 4.000 . 6.000 2.744 2.630 2.971 . 0 0 "[ . 1 . 2]" 1
88 1 7 ILE MG 1 36 PHE QD 3.000 . 3.600 2.608 2.504 2.665 . 0 0 "[ . 1 . 2]" 1
89 1 7 ILE MG 1 36 PHE QE 3.000 . 3.600 2.715 2.657 2.812 . 0 0 "[ . 1 . 2]" 1
90 1 7 ILE MG 1 36 PHE HZ 4.000 . 4.700 3.110 3.006 3.216 . 0 0 "[ . 1 . 2]" 1
91 1 7 ILE MG 1 8 LYS H 4.000 . 4.700 3.534 3.457 3.629 . 0 0 "[ . 1 . 2]" 1
92 1 7 ILE MG 1 9 ALA H 4.000 . 6.000 5.157 5.036 5.225 . 0 0 "[ . 1 . 2]" 1
93 1 7 ILE H 1 8 LYS HB2 4.000 . 6.000 4.558 4.480 4.724 . 0 0 "[ . 1 . 2]" 1
94 1 7 ILE H 1 8 LYS H 2.200 . 2.700 2.622 2.551 2.684 . 0 0 "[ . 1 . 2]" 1
95 1 8 LYS HA 1 10 LYS H 4.000 . 6.000 4.484 4.333 4.575 . 0 0 "[ . 1 . 2]" 1
96 1 8 LYS HA 1 11 MET HB3 4.000 . 4.700 4.528 4.172 4.701 0.001 9 0 "[ . 1 . 2]" 1
97 1 8 LYS HA 1 11 MET H 4.000 . 4.700 3.631 3.476 3.734 . 0 0 "[ . 1 . 2]" 1
98 1 8 LYS HA 1 12 GLN H 4.000 . 4.700 3.973 3.743 4.159 . 0 0 "[ . 1 . 2]" 1
99 1 8 LYS HA 1 9 ALA H 4.000 . 4.700 3.545 3.521 3.556 . 0 0 "[ . 1 . 2]" 1
100 1 8 LYS HB3 1 9 ALA H 3.000 . 3.600 3.296 3.099 3.531 . 0 0 "[ . 1 . 2]" 1
101 1 8 LYS HB2 1 50 TRP HZ2 4.000 . 6.000 5.472 4.596 6.000 . 0 0 "[ . 1 . 2]" 1
102 1 8 LYS HB2 1 9 ALA H 3.000 . 3.600 2.702 2.535 2.975 . 0 0 "[ . 1 . 2]" 1
103 1 8 LYS QE 1 50 TRP QB 4.000 . 4.700 3.020 1.906 4.555 . 0 0 "[ . 1 . 2]" 1
104 1 8 LYS HG3 1 9 ALA H 4.000 . 6.000 4.676 4.383 4.895 . 0 0 "[ . 1 . 2]" 1
105 1 8 LYS HG2 1 47 LEU QD 3.000 . 3.600 2.993 2.379 3.453 . 0 0 "[ . 1 . 2]" 1
106 1 8 LYS HG2 1 50 TRP HE3 4.000 . 4.700 3.436 2.842 4.145 . 0 0 "[ . 1 . 2]" 1
107 1 8 LYS HG2 1 50 TRP HZ2 4.000 . 6.000 4.389 3.877 5.037 . 0 0 "[ . 1 . 2]" 1
108 1 8 LYS HG2 1 50 TRP HZ3 4.000 . 6.000 4.132 3.423 5.232 . 0 0 "[ . 1 . 2]" 1
109 1 8 LYS HG2 1 9 ALA H 4.000 . 6.000 5.034 4.902 5.225 . 0 0 "[ . 1 . 2]" 1
110 1 8 LYS H 1 9 ALA HA 4.000 . 6.000 5.260 5.208 5.300 . 0 0 "[ . 1 . 2]" 1
111 1 8 LYS H 1 9 ALA MB 4.000 . 4.700 4.274 4.185 4.339 . 0 0 "[ . 1 . 2]" 1
112 1 8 LYS H 1 9 ALA H 3.000 . 3.600 2.649 2.582 2.698 . 0 0 "[ . 1 . 2]" 1
113 1 9 ALA MB 1 10 LYS H 2.200 . 2.700 2.591 2.509 2.685 . 0 0 "[ . 1 . 2]" 1
114 1 9 ALA MB 1 11 MET H 4.000 . 6.000 4.639 4.593 4.689 . 0 0 "[ . 1 . 2]" 1
115 1 9 ALA MB 1 12 GLN H 4.000 . 4.700 4.654 4.615 4.698 . 0 0 "[ . 1 . 2]" 1
116 1 9 ALA MB 1 13 ALA H 4.000 . 4.700 4.591 4.486 4.627 . 0 0 "[ . 1 . 2]" 1
117 1 9 ALA H 1 10 LYS H 3.000 . 3.600 2.677 2.617 2.739 . 0 0 "[ . 1 . 2]" 1
118 1 9 ALA H 1 11 MET H 4.000 . 6.000 4.264 4.184 4.334 . 0 0 "[ . 1 . 2]" 1
119 1 9 ALA H 1 12 GLN H 4.000 . 6.000 4.678 4.606 4.764 . 0 0 "[ . 1 . 2]" 1
120 1 10 LYS QB 1 11 MET H 2.200 . 2.700 2.507 2.413 2.602 . 0 0 "[ . 1 . 2]" 1
121 1 10 LYS QD 1 36 PHE QE 3.000 . 3.600 2.724 1.967 3.602 0.002 20 0 "[ . 1 . 2]" 1
122 1 10 LYS H 1 12 GLN H 4.000 . 6.000 4.054 4.025 4.109 . 0 0 "[ . 1 . 2]" 1
123 1 11 MET HA 1 12 GLN H 4.000 . 4.700 3.535 3.528 3.538 . 0 0 "[ . 1 . 2]" 1
124 1 11 MET HA 1 14 SER H 3.000 . 3.600 3.380 3.289 3.550 . 0 0 "[ . 1 . 2]" 1
125 1 11 MET HA 1 21 LEU QD 3.000 . 3.600 3.376 2.867 3.611 0.011 11 0 "[ . 1 . 2]" 1
126 1 11 MET HA 1 36 PHE QE 4.000 . 6.000 4.676 4.292 4.978 . 0 0 "[ . 1 . 2]" 1
127 1 11 MET HA 1 36 PHE HZ 4.000 . 6.000 3.656 3.287 4.047 . 0 0 "[ . 1 . 2]" 1
128 1 11 MET HB3 1 12 GLN H 4.000 . 4.700 3.624 3.292 3.751 . 0 0 "[ . 1 . 2]" 1
129 1 11 MET HB3 1 21 LEU QD 2.200 . 2.700 2.061 1.910 2.674 . 0 0 "[ . 1 . 2]" 1
130 1 11 MET HB3 1 50 TRP HH2 3.000 . 3.600 3.246 2.618 3.603 0.003 19 0 "[ . 1 . 2]" 1
131 1 11 MET HB3 1 50 TRP HZ3 3.000 . 3.600 2.936 2.258 3.363 . 0 0 "[ . 1 . 2]" 1
132 1 11 MET ME 1 12 GLN H 4.000 . 6.000 5.976 5.717 6.018 0.018 15 0 "[ . 1 . 2]" 1
133 1 11 MET ME 1 21 LEU QD 3.000 . 3.600 3.129 2.398 3.408 . 0 0 "[ . 1 . 2]" 1
134 1 11 MET ME 1 28 PHE HZ 3.000 . 3.600 3.258 1.950 3.614 0.014 1 0 "[ . 1 . 2]" 1
135 1 11 MET ME 1 31 TYR QD 3.000 . 3.600 3.631 3.528 3.663 0.063 11 0 "[ . 1 . 2]" 1
136 1 11 MET ME 1 31 TYR QE 3.000 . 3.600 2.203 1.958 2.426 . 0 0 "[ . 1 . 2]" 1
137 1 11 MET ME 1 36 PHE QE 2.200 . 2.700 1.968 1.881 2.553 . 0 0 "[ . 1 . 2]" 1
138 1 11 MET QG 1 12 GLN H 4.000 . 6.000 4.141 3.974 4.420 . 0 0 "[ . 1 . 2]" 1
139 1 11 MET QG 1 31 TYR QD 4.000 . 4.700 4.723 4.694 4.753 0.053 18 0 "[ . 1 . 2]" 1
140 1 11 MET QG 1 31 TYR QE 4.000 . 4.700 2.636 2.542 2.856 . 0 0 "[ . 1 . 2]" 1
141 1 11 MET QG 1 36 PHE QD 4.000 . 6.000 4.314 4.062 4.641 . 0 0 "[ . 1 . 2]" 1
142 1 11 MET QG 1 36 PHE QE 3.000 . 3.600 2.681 2.253 2.919 . 0 0 "[ . 1 . 2]" 1
143 1 11 MET QG 1 36 PHE HZ 3.000 . 3.600 2.060 1.867 2.320 . 0 0 "[ . 1 . 2]" 1
144 1 11 MET H 1 12 GLN QB 4.000 . 6.000 4.356 4.313 4.419 . 0 0 "[ . 1 . 2]" 1
145 1 11 MET H 1 12 GLN H 3.000 . 3.600 2.658 2.643 2.685 . 0 0 "[ . 1 . 2]" 1
146 1 11 MET H 1 13 ALA H 4.000 . 6.000 4.101 4.020 4.226 . 0 0 "[ . 1 . 2]" 1
147 1 11 MET H 1 36 PHE HZ 4.000 . 6.000 3.782 3.254 4.193 . 0 0 "[ . 1 . 2]" 1
148 1 11 MET H 1 50 TRP HH2 4.000 . 6.000 4.572 3.966 5.238 . 0 0 "[ . 1 . 2]" 1
149 1 12 GLN HA 1 15 ILE HB 2.200 . 2.700 2.493 2.419 2.600 . 0 0 "[ . 1 . 2]" 1
150 1 12 GLN HA 1 50 TRP HH2 3.000 . 3.600 3.174 2.599 3.591 . 0 0 "[ . 1 . 2]" 1
151 1 12 GLN QB 1 13 ALA H 3.000 . 3.600 2.607 2.445 2.754 . 0 0 "[ . 1 . 2]" 1
152 1 12 GLN QB 1 50 TRP HH2 4.000 . 4.700 3.146 2.465 3.577 . 0 0 "[ . 1 . 2]" 1
153 1 12 GLN QB 1 50 TRP HZ2 3.000 . 3.600 3.003 1.980 3.609 0.009 6 0 "[ . 1 . 2]" 1
154 1 12 GLN QE 1 13 ALA HA 4.000 . 6.000 4.931 3.554 5.835 . 0 0 "[ . 1 . 2]" 1
155 1 12 GLN QE 1 15 ILE HB 4.000 . 6.000 3.802 2.497 5.687 . 0 0 "[ . 1 . 2]" 1
156 1 12 GLN QE 1 15 ILE MD 4.000 . 6.000 4.644 2.606 6.005 0.005 12 0 "[ . 1 . 2]" 1
157 1 12 GLN QE 1 15 ILE MG 4.000 . 6.000 3.784 2.498 5.562 . 0 0 "[ . 1 . 2]" 1
158 1 12 GLN QE 1 16 GLU QB 4.000 . 6.000 3.859 2.157 5.285 . 0 0 "[ . 1 . 2]" 1
159 1 12 GLN QE 1 54 LEU QD 4.000 . 6.000 3.848 2.524 5.166 . 0 0 "[ . 1 . 2]" 1
160 1 12 GLN H 1 13 ALA HA 4.000 . 6.000 5.265 5.210 5.331 . 0 0 "[ . 1 . 2]" 1
161 1 12 GLN H 1 13 ALA MB 4.000 . 6.000 4.284 4.192 4.384 . 0 0 "[ . 1 . 2]" 1
162 1 12 GLN H 1 13 ALA H 3.000 . 3.600 2.654 2.590 2.733 . 0 0 "[ . 1 . 2]" 1
163 1 12 GLN H 1 15 ILE MG 4.000 . 6.000 6.041 6.011 6.061 0.061 2 0 "[ . 1 . 2]" 1
164 1 12 GLN H 1 50 TRP HH2 4.000 . 4.700 2.990 2.511 3.457 . 0 0 "[ . 1 . 2]" 1
165 1 12 GLN H 1 50 TRP HZ2 4.000 . 6.000 4.285 3.347 4.766 . 0 0 "[ . 1 . 2]" 1
166 1 12 GLN H 1 50 TRP HZ3 4.000 . 6.000 4.712 4.210 5.280 . 0 0 "[ . 1 . 2]" 1
167 1 13 ALA HA 1 16 GLU QB 3.000 . 3.600 2.737 2.579 2.978 . 0 0 "[ . 1 . 2]" 1
168 1 13 ALA HA 1 16 GLU QG 4.000 . 4.700 4.026 3.389 4.700 . 16 0 "[ . 1 . 2]" 1
169 1 13 ALA HA 1 16 GLU H 3.000 . 3.600 3.441 3.372 3.514 . 0 0 "[ . 1 . 2]" 1
170 1 13 ALA HA 1 17 LYS H 4.000 . 6.000 4.167 4.051 4.248 . 0 0 "[ . 1 . 2]" 1
171 1 13 ALA MB 1 14 SER H 2.200 . 2.700 2.496 2.408 2.630 . 0 0 "[ . 1 . 2]" 1
172 1 13 ALA MB 1 16 GLU H 4.000 . 4.700 4.582 4.527 4.640 . 0 0 "[ . 1 . 2]" 1
173 1 14 SER HA 1 15 ILE H 4.000 . 4.700 3.514 3.504 3.537 . 0 0 "[ . 1 . 2]" 1
174 1 14 SER HA 1 17 LYS HB3 4.000 . 4.700 4.072 2.875 4.614 . 0 0 "[ . 1 . 2]" 1
175 1 14 SER HA 1 17 LYS HB2 3.000 . 3.600 2.827 2.540 3.604 0.004 13 0 "[ . 1 . 2]" 1
176 1 14 SER HA 1 17 LYS H 4.000 . 4.700 3.374 3.286 3.486 . 0 0 "[ . 1 . 2]" 1
177 1 14 SER HA 1 19 GLY H 4.000 . 6.000 5.473 4.783 5.809 . 0 0 "[ . 1 . 2]" 1
178 1 14 SER H 1 15 ILE HA 4.000 . 6.000 5.235 5.187 5.290 . 0 0 "[ . 1 . 2]" 1
179 1 14 SER H 1 15 ILE HG12 4.000 . 6.000 5.108 4.361 5.638 . 0 0 "[ . 1 . 2]" 1
180 1 14 SER H 1 15 ILE MG 4.000 . 6.000 5.844 5.801 5.863 . 0 0 "[ . 1 . 2]" 1
181 1 15 ILE HA 1 16 GLU H 4.000 . 4.700 3.531 3.515 3.543 . 0 0 "[ . 1 . 2]" 1
182 1 15 ILE HA 1 17 LYS H 4.000 . 6.000 4.260 4.100 4.409 . 0 0 "[ . 1 . 2]" 1
183 1 15 ILE HA 1 18 GLY H 4.000 . 4.700 3.718 3.538 3.911 . 0 0 "[ . 1 . 2]" 1
184 1 15 ILE HA 1 19 GLY H 3.000 . 3.600 2.302 2.069 2.505 . 0 0 "[ . 1 . 2]" 1
185 1 15 ILE HB 1 16 GLU H 3.000 . 3.600 2.566 2.532 2.595 . 0 0 "[ . 1 . 2]" 1
186 1 15 ILE MD 1 21 LEU H 4.000 . 6.000 2.948 2.087 4.358 . 0 0 "[ . 1 . 2]" 1
187 1 15 ILE MD 1 50 TRP HH2 4.000 . 4.700 3.899 3.024 4.709 0.009 1 0 "[ . 1 . 2]" 1
188 1 15 ILE HG13 1 16 GLU H 4.000 . 4.700 4.431 4.191 4.750 0.050 13 0 "[ . 1 . 2]" 1
189 1 15 ILE HG12 1 16 GLU H 4.000 . 4.700 4.628 4.263 4.789 0.089 4 0 "[ . 1 . 2]" 1
190 1 15 ILE HG12 1 21 LEU H 4.000 . 6.000 4.404 3.615 5.502 . 0 0 "[ . 1 . 2]" 1
191 1 15 ILE MG 1 16 GLU H 3.000 . 3.600 3.287 3.205 3.494 . 0 0 "[ . 1 . 2]" 1
192 1 15 ILE MG 1 18 GLY H 4.000 . 6.000 4.439 4.358 4.516 . 0 0 "[ . 1 . 2]" 1
193 1 15 ILE MG 1 19 GLY HA2 4.000 . 4.700 4.300 3.784 4.702 0.002 6 0 "[ . 1 . 2]" 1
194 1 15 ILE MG 1 19 GLY H 4.000 . 4.700 3.488 3.246 3.718 . 0 0 "[ . 1 . 2]" 1
195 1 15 ILE MG 1 21 LEU H 4.000 . 6.000 4.448 3.431 5.620 . 0 0 "[ . 1 . 2]" 1
196 1 15 ILE MG 1 54 LEU QD 4.000 . 4.700 3.072 2.386 3.722 . 0 0 "[ . 1 . 2]" 1
197 1 15 ILE H 1 16 GLU H 2.200 . 2.700 2.612 2.559 2.656 . 0 0 "[ . 1 . 2]" 1
198 1 15 ILE H 1 17 LYS H 4.000 . 4.700 3.903 3.813 3.981 . 0 0 "[ . 1 . 2]" 1
199 1 16 GLU HA 1 17 LYS H 3.000 . 3.600 3.496 3.470 3.515 . 0 0 "[ . 1 . 2]" 1
200 1 16 GLU HA 1 18 GLY H 4.000 . 4.700 3.667 3.547 3.818 . 0 0 "[ . 1 . 2]" 1
201 1 16 GLU QB 1 17 LYS H 3.000 . 3.600 2.800 2.671 2.899 . 0 0 "[ . 1 . 2]" 1
202 1 16 GLU H 1 17 LYS H 3.000 . 3.600 2.544 2.516 2.569 . 0 0 "[ . 1 . 2]" 1
203 1 17 LYS HA 1 18 GLY H 3.000 . 3.600 3.130 3.128 3.135 . 0 0 "[ . 1 . 2]" 1
204 1 17 LYS HA 1 19 GLY H 4.000 . 6.000 5.616 5.022 5.829 . 0 0 "[ . 1 . 2]" 1
205 1 17 LYS HB3 1 18 GLY H 4.000 . 6.000 4.246 3.848 4.465 . 0 0 "[ . 1 . 2]" 1
206 1 17 LYS HB2 1 19 GLY H 4.000 . 6.000 5.769 4.540 6.010 0.010 5 0 "[ . 1 . 2]" 1
207 1 17 LYS H 1 18 GLY HA2 4.000 . 6.000 4.852 4.496 5.093 . 0 0 "[ . 1 . 2]" 1
208 1 17 LYS H 1 18 GLY H 2.200 . 2.700 2.601 2.529 2.654 . 0 0 "[ . 1 . 2]" 1
209 1 17 LYS H 1 19 GLY H 4.000 . 4.700 4.399 3.504 4.693 . 0 0 "[ . 1 . 2]" 1
210 1 18 GLY HA3 1 19 GLY H 4.000 . 4.700 2.963 2.423 3.572 . 0 0 "[ . 1 . 2]" 1
211 1 18 GLY HA2 1 19 GLY H 3.000 . 3.600 3.118 2.411 3.574 . 0 0 "[ . 1 . 2]" 1
212 1 18 GLY H 1 19 GLY HA3 4.000 . 6.000 4.621 4.090 5.085 . 0 0 "[ . 1 . 2]" 1
213 1 18 GLY H 1 19 GLY H 2.200 . 2.700 2.544 2.166 2.712 0.012 11 0 "[ . 1 . 2]" 1
214 1 19 GLY HA2 1 20 SER H 2.200 . 2.700 2.454 2.151 2.687 . 0 0 "[ . 1 . 2]" 1
215 1 20 SER HA 1 21 LEU H 3.000 . 3.600 2.513 2.145 3.521 . 0 0 "[ . 1 . 2]" 1
216 1 20 SER QB 1 21 LEU H 3.000 . 3.600 2.869 2.014 3.491 . 0 0 "[ . 1 . 2]" 1
217 1 21 LEU HB3 1 22 PRO HD3 4.000 . 4.700 3.198 2.535 4.037 . 0 0 "[ . 1 . 2]" 1
218 1 21 LEU HB3 1 22 PRO HD2 3.000 . 3.600 2.337 1.875 3.285 . 0 0 "[ . 1 . 2]" 1
219 1 21 LEU HB3 1 28 PHE QD 3.000 . 3.600 3.121 2.638 3.356 . 0 0 "[ . 1 . 2]" 1
220 1 21 LEU HB3 1 28 PHE QE 3.000 . 3.600 3.537 3.194 3.612 0.012 1 0 "[ . 1 . 2]" 1
221 1 21 LEU HB3 1 28 PHE HZ 4.000 . 6.000 5.972 5.643 6.015 0.015 14 0 "[ . 1 . 2]" 1
222 1 21 LEU QD 1 22 PRO HD3 3.000 . 3.600 3.180 2.094 3.600 0.000 8 0 "[ . 1 . 2]" 1
223 1 21 LEU QD 1 22 PRO HD2 3.000 . 3.600 3.129 1.938 3.610 0.010 1 0 "[ . 1 . 2]" 1
224 1 22 PRO HA 1 23 LYS H 3.000 . 3.600 2.297 2.145 2.495 . 0 0 "[ . 1 . 2]" 1
225 1 22 PRO QB 1 28 PHE HA 4.000 . 4.700 2.534 2.147 2.868 . 0 0 "[ . 1 . 2]" 1
226 1 22 PRO QB 1 28 PHE QD 3.000 . 3.600 3.331 2.643 3.622 0.022 9 0 "[ . 1 . 2]" 1
227 1 22 PRO HD3 1 28 PHE QD 4.000 . 4.700 4.401 3.983 4.682 . 0 0 "[ . 1 . 2]" 1
228 1 22 PRO HD3 1 28 PHE QE 4.000 . 6.000 5.724 5.133 6.005 0.005 14 0 "[ . 1 . 2]" 1
229 1 22 PRO HD2 1 31 TYR QD 4.000 . 4.700 2.400 1.995 2.994 . 0 0 "[ . 1 . 2]" 1
230 1 22 PRO QG 1 28 PHE HA 4.000 . 4.700 2.384 2.008 2.864 . 0 0 "[ . 1 . 2]" 1
231 1 22 PRO QG 1 28 PHE QD 4.000 . 6.000 3.671 3.161 4.014 . 0 0 "[ . 1 . 2]" 1
232 1 22 PRO QG 1 31 TYR QB 2.200 . 2.700 2.250 2.051 2.526 . 0 0 "[ . 1 . 2]" 1
233 1 23 LYS HA 1 24 VAL H 3.000 . 3.600 3.380 3.271 3.451 . 0 0 "[ . 1 . 2]" 1
234 1 23 LYS HA 1 48 TRP HE3 4.000 . 6.000 6.023 5.987 6.039 0.039 7 0 "[ . 1 . 2]" 1
235 1 23 LYS HA 1 48 TRP HH2 3.000 . 3.600 3.295 2.514 3.608 0.008 12 0 "[ . 1 . 2]" 1
236 1 23 LYS HA 1 48 TRP HZ3 3.000 . 3.600 3.604 3.574 3.626 0.026 15 0 "[ . 1 . 2]" 1
237 1 23 LYS QE 1 26 ALA MB 4.000 . 6.000 6.027 6.010 6.053 0.053 5 0 "[ . 1 . 2]" 1
238 1 23 LYS QG 1 24 VAL H 4.000 . 6.000 3.255 2.594 4.135 . 0 0 "[ . 1 . 2]" 1
239 1 23 LYS H 1 24 VAL MG2 4.000 . 6.000 3.630 3.089 4.124 . 0 0 "[ . 1 . 2]" 1
240 1 23 LYS H 1 24 VAL H 3.000 . 3.600 2.175 1.846 2.613 . 0 0 "[ . 1 . 2]" 1
241 1 24 VAL HA 1 25 GLU H 2.200 . 2.700 2.155 2.120 2.246 . 0 0 "[ . 1 . 2]" 1
242 1 24 VAL HA 1 26 ALA H 4.000 . 6.000 4.157 4.018 4.351 . 0 0 "[ . 1 . 2]" 1
243 1 24 VAL HA 1 48 TRP HH2 3.000 . 3.600 3.571 3.117 3.636 0.036 10 0 "[ . 1 . 2]" 1
244 1 24 VAL HB 1 25 GLU H 4.000 . 4.700 4.164 3.839 4.394 . 0 0 "[ . 1 . 2]" 1
245 1 24 VAL MG1 1 25 GLU H 3.000 . 3.600 2.478 2.081 2.911 . 0 0 "[ . 1 . 2]" 1
246 1 24 VAL MG1 1 26 ALA H 2.200 . 2.700 2.106 1.942 2.426 . 0 0 "[ . 1 . 2]" 1
247 1 24 VAL MG1 1 27 LYS H 3.000 . 3.600 2.361 1.938 2.719 . 0 0 "[ . 1 . 2]" 1
248 1 24 VAL MG2 1 25 GLU H 4.000 . 4.700 4.059 3.908 4.289 . 0 0 "[ . 1 . 2]" 1
249 1 24 VAL MG2 1 27 LYS H 4.000 . 6.000 4.129 3.916 4.250 . 0 0 "[ . 1 . 2]" 1
250 1 24 VAL H 1 25 GLU H 4.000 . 6.000 4.439 4.292 4.534 . 0 0 "[ . 1 . 2]" 1
251 1 24 VAL H 1 48 TRP HZ3 4.000 . 6.000 4.921 4.493 5.170 . 0 0 "[ . 1 . 2]" 1
252 1 25 GLU HA 1 28 PHE QB 3.000 . 3.600 2.541 2.426 2.677 . 0 0 "[ . 1 . 2]" 1
253 1 25 GLU QB 1 26 ALA H 2.200 . 2.700 2.517 2.461 2.670 . 0 0 "[ . 1 . 2]" 1
254 1 25 GLU QB 1 48 TRP HH2 4.000 . 6.000 4.320 3.635 5.055 . 0 0 "[ . 1 . 2]" 1
255 1 25 GLU QB 1 48 TRP HZ2 3.000 . 3.600 3.051 2.275 3.619 0.019 2 0 "[ . 1 . 2]" 1
256 1 25 GLU QG 1 26 ALA H 3.000 . 3.600 3.487 3.135 3.650 0.050 2 0 "[ . 1 . 2]" 1
257 1 25 GLU QG 1 29 ILE H 4.000 . 6.000 4.637 3.953 6.010 0.010 19 0 "[ . 1 . 2]" 1
258 1 25 GLU H 1 26 ALA HA 4.000 . 6.000 5.521 5.357 5.611 . 0 0 "[ . 1 . 2]" 1
259 1 25 GLU H 1 26 ALA MB 4.000 . 6.000 4.621 4.405 4.748 . 0 0 "[ . 1 . 2]" 1
260 1 25 GLU H 1 26 ALA H 3.000 . 3.600 2.986 2.770 3.104 . 0 0 "[ . 1 . 2]" 1
261 1 25 GLU H 1 27 LYS H 4.000 . 6.000 4.315 4.159 4.387 . 0 0 "[ . 1 . 2]" 1
262 1 25 GLU H 1 48 TRP HE3 4.000 . 6.000 6.022 6.006 6.039 0.039 1 0 "[ . 1 . 2]" 1
263 1 25 GLU H 1 48 TRP HH2 3.000 . 3.600 3.451 3.106 3.615 0.015 18 0 "[ . 1 . 2]" 1
264 1 25 GLU H 1 48 TRP HZ2 4.000 . 4.700 3.211 2.406 3.629 . 0 0 "[ . 1 . 2]" 1
265 1 25 GLU H 1 48 TRP HZ3 4.000 . 6.000 4.964 4.731 5.233 . 0 0 "[ . 1 . 2]" 1
266 1 26 ALA HA 1 27 LYS H 3.000 . 3.600 3.539 3.529 3.546 . 0 0 "[ . 1 . 2]" 1
267 1 26 ALA HA 1 29 ILE HB 2.200 . 2.700 2.719 2.688 2.744 0.044 2 0 "[ . 1 . 2]" 1
268 1 26 ALA HA 1 29 ILE H 4.000 . 4.700 3.522 3.329 3.606 . 0 0 "[ . 1 . 2]" 1
269 1 26 ALA HA 1 30 ASN H 4.000 . 6.000 3.945 3.883 4.036 . 0 0 "[ . 1 . 2]" 1
270 1 26 ALA MB 1 27 LYS HA 4.000 . 4.700 3.849 3.808 3.865 . 0 0 "[ . 1 . 2]" 1
271 1 26 ALA MB 1 27 LYS H 3.000 . 3.600 2.637 2.595 2.715 . 0 0 "[ . 1 . 2]" 1
272 1 26 ALA MB 1 29 ILE H 4.000 . 6.000 4.686 4.528 4.746 . 0 0 "[ . 1 . 2]" 1
273 1 26 ALA MB 1 30 ASN QD 4.000 . 6.000 4.372 2.928 5.824 . 0 0 "[ . 1 . 2]" 1
274 1 26 ALA MB 1 30 ASN H 4.000 . 6.000 4.570 4.547 4.591 . 0 0 "[ . 1 . 2]" 1
275 1 27 LYS HA 1 28 PHE H 4.000 . 4.700 3.493 3.487 3.502 . 0 0 "[ . 1 . 2]" 1
276 1 27 LYS HA 1 29 ILE H 4.000 . 6.000 4.570 4.393 4.615 . 0 0 "[ . 1 . 2]" 1
277 1 27 LYS HA 1 30 ASN QB 2.200 . 2.700 2.619 2.418 2.712 0.012 17 0 "[ . 1 . 2]" 1
278 1 27 LYS HA 1 30 ASN QD 4.000 . 6.000 4.013 2.815 5.442 . 0 0 "[ . 1 . 2]" 1
279 1 27 LYS HA 1 30 ASN H 4.000 . 4.700 3.476 3.437 3.524 . 0 0 "[ . 1 . 2]" 1
280 1 27 LYS HA 1 31 TYR H 4.000 . 6.000 3.993 3.851 4.054 . 0 0 "[ . 1 . 2]" 1
281 1 27 LYS QB 1 28 PHE H 3.000 . 3.600 2.732 2.675 2.822 . 0 0 "[ . 1 . 2]" 1
282 1 27 LYS H 1 28 PHE H 2.200 . 2.700 2.450 2.417 2.473 . 0 0 "[ . 1 . 2]" 1
283 1 27 LYS H 1 29 ILE H 4.000 . 6.000 4.086 3.998 4.131 . 0 0 "[ . 1 . 2]" 1
284 1 28 PHE HA 1 29 ILE H 4.000 . 4.700 3.543 3.540 3.548 . 0 0 "[ . 1 . 2]" 1
285 1 28 PHE HA 1 30 ASN H 4.000 . 6.000 4.399 4.339 4.469 . 0 0 "[ . 1 . 2]" 1
286 1 28 PHE HA 1 31 TYR QD 4.000 . 4.700 1.881 1.793 2.207 0.007 12 0 "[ . 1 . 2]" 1
287 1 28 PHE QB 1 29 ILE H 3.000 . 3.600 2.445 2.412 2.571 . 0 0 "[ . 1 . 2]" 1
288 1 28 PHE QB 1 48 TRP HE3 4.000 . 4.700 3.032 2.770 3.161 . 0 0 "[ . 1 . 2]" 1
289 1 28 PHE QB 1 48 TRP HZ3 3.000 . 3.600 2.615 2.314 2.774 . 0 0 "[ . 1 . 2]" 1
290 1 28 PHE QD 1 29 ILE HA 3.000 . 3.600 3.445 3.270 3.607 0.007 20 0 "[ . 1 . 2]" 1
291 1 28 PHE QD 1 29 ILE MG 4.000 . 6.000 4.884 4.755 5.107 . 0 0 "[ . 1 . 2]" 1
292 1 28 PHE QD 1 29 ILE H 4.000 . 4.700 3.333 3.141 3.476 . 0 0 "[ . 1 . 2]" 1
293 1 28 PHE QD 1 31 TYR QB 4.000 . 4.700 4.508 4.040 4.701 0.001 13 0 "[ . 1 . 2]" 1
294 1 28 PHE QD 1 48 TRP QB 4.000 . 6.000 2.880 2.523 3.026 . 0 0 "[ . 1 . 2]" 1
295 1 28 PHE QD 1 48 TRP HE3 3.000 . 3.600 2.722 2.578 2.805 . 0 0 "[ . 1 . 2]" 1
296 1 28 PHE QD 1 48 TRP H 4.000 . 6.000 4.383 4.168 4.476 . 0 0 "[ . 1 . 2]" 1
297 1 28 PHE QD 1 48 TRP HZ3 4.000 . 4.700 3.593 2.986 3.833 . 0 0 "[ . 1 . 2]" 1
298 1 28 PHE QD 1 51 ARG HB2 4.000 . 6.000 3.709 3.557 3.909 . 0 0 "[ . 1 . 2]" 1
299 1 28 PHE QE 1 29 ILE HA 4.000 . 4.700 4.586 4.357 4.705 0.005 18 0 "[ . 1 . 2]" 1
300 1 28 PHE QE 1 44 ILE HA 4.000 . 6.000 3.976 3.475 4.307 . 0 0 "[ . 1 . 2]" 1
301 1 28 PHE QE 1 48 TRP HE3 4.000 . 4.700 3.347 3.174 3.417 . 0 0 "[ . 1 . 2]" 1
302 1 28 PHE QE 1 48 TRP HZ3 4.000 . 6.000 4.773 4.363 4.990 . 0 0 "[ . 1 . 2]" 1
303 1 28 PHE H 1 48 TRP HZ3 4.000 . 6.000 4.881 4.662 5.025 . 0 0 "[ . 1 . 2]" 1
304 1 28 PHE HZ 1 47 LEU HA 4.000 . 6.000 3.373 3.184 3.608 . 0 0 "[ . 1 . 2]" 1
305 1 28 PHE HZ 1 48 TRP QB 4.000 . 6.000 4.978 4.708 5.184 . 0 0 "[ . 1 . 2]" 1
306 1 28 PHE HZ 1 48 TRP HE3 4.000 . 6.000 4.348 4.057 4.479 . 0 0 "[ . 1 . 2]" 1
307 1 28 PHE HZ 1 50 TRP HE3 4.000 . 4.700 3.100 2.735 3.718 . 0 0 "[ . 1 . 2]" 1
308 1 28 PHE HZ 1 51 ARG HB2 3.000 . 3.600 3.174 2.961 3.390 . 0 0 "[ . 1 . 2]" 1
309 1 28 PHE HZ 1 51 ARG H 4.000 . 6.000 3.883 3.764 4.016 . 0 0 "[ . 1 . 2]" 1
310 1 29 ILE HA 1 30 ASN H 4.000 . 4.700 3.544 3.536 3.551 . 0 0 "[ . 1 . 2]" 1
311 1 29 ILE HA 1 32 VAL HB 3.000 . 3.600 3.182 3.068 3.348 . 0 0 "[ . 1 . 2]" 1
312 1 29 ILE HA 1 32 VAL H 4.000 . 4.700 3.745 3.653 3.875 . 0 0 "[ . 1 . 2]" 1
313 1 29 ILE HA 1 33 LYS H 4.000 . 6.000 3.532 3.405 3.867 . 0 0 "[ . 1 . 2]" 1
314 1 29 ILE MG 1 30 ASN HA 4.000 . 4.700 3.406 3.146 3.550 . 0 0 "[ . 1 . 2]" 1
315 1 29 ILE MG 1 30 ASN H 3.000 . 3.600 3.375 3.131 3.502 . 0 0 "[ . 1 . 2]" 1
316 1 29 ILE MG 1 31 TYR H 4.000 . 6.000 5.007 4.876 5.106 . 0 0 "[ . 1 . 2]" 1
317 1 29 ILE MG 1 32 VAL H 4.000 . 6.000 5.024 4.924 5.170 . 0 0 "[ . 1 . 2]" 1
318 1 29 ILE MG 1 33 LYS QE 3.000 . 3.600 2.718 1.987 3.466 . 0 0 "[ . 1 . 2]" 1
319 1 29 ILE MG 1 33 LYS H 4.000 . 6.000 3.801 3.598 4.095 . 0 0 "[ . 1 . 2]" 1
320 1 29 ILE MG 1 41 GLN QE 4.000 . 6.000 5.325 4.198 6.000 0.000 8 0 "[ . 1 . 2]" 1
321 1 29 ILE MG 1 44 ILE MD 2.200 . 2.700 2.667 2.522 2.715 0.015 11 0 "[ . 1 . 2]" 1
322 1 29 ILE MG 1 45 GLN QE 4.000 . 6.000 5.709 5.043 6.005 0.005 20 0 "[ . 1 . 2]" 1
323 1 29 ILE H 1 30 ASN QB 4.000 . 6.000 4.449 4.382 4.571 . 0 0 "[ . 1 . 2]" 1
324 1 29 ILE H 1 30 ASN H 3.000 . 3.600 2.684 2.641 2.711 . 0 0 "[ . 1 . 2]" 1
325 1 29 ILE H 1 31 TYR QB 4.000 . 6.000 5.058 4.462 5.249 . 0 0 "[ . 1 . 2]" 1
326 1 29 ILE H 1 31 TYR H 4.000 . 6.000 4.139 3.881 4.201 . 0 0 "[ . 1 . 2]" 1
327 1 29 ILE H 1 32 VAL H 4.000 . 6.000 4.817 4.688 4.903 . 0 0 "[ . 1 . 2]" 1
328 1 29 ILE H 1 48 TRP HE3 4.000 . 6.000 5.466 5.218 5.572 . 0 0 "[ . 1 . 2]" 1
329 1 29 ILE H 1 48 TRP HZ3 4.000 . 6.000 5.902 5.642 6.010 0.010 18 0 "[ . 1 . 2]" 1
330 1 30 ASN HA 1 31 TYR H 4.000 . 4.700 3.542 3.494 3.556 . 0 0 "[ . 1 . 2]" 1
331 1 30 ASN HA 1 32 VAL H 4.000 . 6.000 4.836 4.700 4.906 . 0 0 "[ . 1 . 2]" 1
332 1 30 ASN HA 1 33 LYS QB 3.000 . 3.600 2.785 2.492 2.885 . 0 0 "[ . 1 . 2]" 1
333 1 30 ASN HA 1 33 LYS H 4.000 . 4.700 3.884 3.654 3.980 . 0 0 "[ . 1 . 2]" 1
334 1 30 ASN HA 1 34 ASN H 4.000 . 4.700 3.833 3.554 4.221 . 0 0 "[ . 1 . 2]" 1
335 1 30 ASN QB 1 31 TYR H 2.200 . 2.700 2.659 2.581 2.716 0.016 2 0 "[ . 1 . 2]" 1
336 1 30 ASN QB 1 34 ASN QD 4.000 . 6.000 4.761 3.439 6.014 0.014 18 0 "[ . 1 . 2]" 1
337 1 30 ASN H 1 31 TYR QB 4.000 . 6.000 4.338 4.099 4.430 . 0 0 "[ . 1 . 2]" 1
338 1 30 ASN H 1 31 TYR H 3.000 . 3.600 2.631 2.487 2.682 . 0 0 "[ . 1 . 2]" 1
339 1 31 TYR HA 1 32 VAL H 4.000 . 4.700 3.569 3.560 3.573 . 0 0 "[ . 1 . 2]" 1
340 1 31 TYR HA 1 33 LYS H 4.000 . 6.000 4.708 4.632 4.738 . 0 0 "[ . 1 . 2]" 1
341 1 31 TYR HA 1 34 ASN H 4.000 . 6.000 3.772 3.626 3.899 . 0 0 "[ . 1 . 2]" 1
342 1 31 TYR HA 1 35 CYS H 4.000 . 6.000 3.955 3.705 4.362 . 0 0 "[ . 1 . 2]" 1
343 1 31 TYR QB 1 33 LYS H 4.000 . 6.000 5.045 4.835 5.121 . 0 0 "[ . 1 . 2]" 1
344 1 31 TYR QD 1 32 VAL MG1 4.000 . 6.000 4.725 4.619 4.799 . 0 0 "[ . 1 . 2]" 1
345 1 31 TYR QD 1 32 VAL H 3.000 . 3.600 3.133 2.962 3.255 . 0 0 "[ . 1 . 2]" 1
346 1 31 TYR QD 1 35 CYS QB 4.000 . 4.700 3.029 2.673 3.540 . 0 0 "[ . 1 . 2]" 1
347 1 31 TYR QD 1 35 CYS H 4.000 . 6.000 4.279 4.099 4.550 . 0 0 "[ . 1 . 2]" 1
348 1 31 TYR QE 1 32 VAL MG1 4.000 . 4.700 4.311 4.124 4.593 . 0 0 "[ . 1 . 2]" 1
349 1 31 TYR QE 1 32 VAL H 4.000 . 6.000 4.323 4.196 4.710 . 0 0 "[ . 1 . 2]" 1
350 1 31 TYR QE 1 35 CYS QB 4.000 . 4.700 3.548 3.188 3.692 . 0 0 "[ . 1 . 2]" 1
351 1 31 TYR QE 1 36 PHE QE 3.000 . 3.600 2.299 1.965 3.392 . 0 0 "[ . 1 . 2]" 1
352 1 31 TYR QE 1 36 PHE HZ 4.000 . 6.000 3.541 3.170 4.356 . 0 0 "[ . 1 . 2]" 1
353 1 31 TYR QE 1 48 TRP HE3 4.000 . 6.000 5.997 5.929 6.051 0.051 15 0 "[ . 1 . 2]" 1
354 1 31 TYR QE 1 48 TRP HZ3 4.000 . 6.000 5.996 5.897 6.020 0.020 18 0 "[ . 1 . 2]" 1
355 1 31 TYR QE 1 51 ARG QD 4.000 . 6.000 4.887 3.378 5.709 . 0 0 "[ . 1 . 2]" 1
356 1 31 TYR H 1 32 VAL HA 4.000 . 6.000 5.324 5.300 5.352 . 0 0 "[ . 1 . 2]" 1
357 1 31 TYR H 1 32 VAL MG1 4.000 . 6.000 5.981 5.961 6.004 0.004 18 0 "[ . 1 . 2]" 1
358 1 32 VAL HA 1 33 LYS H 4.000 . 4.700 3.542 3.534 3.549 . 0 0 "[ . 1 . 2]" 1
359 1 32 VAL HA 1 35 CYS H 4.000 . 4.700 3.583 3.464 3.658 . 0 0 "[ . 1 . 2]" 1
360 1 32 VAL HA 1 36 PHE QD 2.200 . 2.700 1.979 1.901 2.097 . 0 0 "[ . 1 . 2]" 1
361 1 32 VAL HA 1 36 PHE QE 3.000 . 3.600 2.801 2.692 3.131 . 0 0 "[ . 1 . 2]" 1
362 1 32 VAL HA 1 36 PHE H 3.000 . 3.600 3.328 3.128 3.505 . 0 0 "[ . 1 . 2]" 1
363 1 32 VAL HA 1 36 PHE HZ 4.000 . 6.000 5.169 5.068 5.462 . 0 0 "[ . 1 . 2]" 1
364 1 32 VAL MG1 1 33 LYS H 4.000 . 4.700 3.575 3.508 3.653 . 0 0 "[ . 1 . 2]" 1
365 1 32 VAL MG1 1 36 PHE QD 3.000 . 3.600 2.197 1.861 2.517 . 0 0 "[ . 1 . 2]" 1
366 1 32 VAL MG1 1 36 PHE QE 4.000 . 6.000 3.436 3.160 3.660 . 0 0 "[ . 1 . 2]" 1
367 1 32 VAL MG1 1 38 MET H 4.000 . 4.700 3.475 2.854 3.741 . 0 0 "[ . 1 . 2]" 1
368 1 32 VAL MG2 1 33 LYS H 3.000 . 3.600 3.645 3.623 3.667 0.067 10 0 "[ . 1 . 2]" 1
369 1 32 VAL MG2 1 36 PHE QE 3.000 . 3.600 3.616 3.603 3.632 0.032 11 0 "[ . 1 . 2]" 1
370 1 32 VAL H 1 33 LYS H 3.000 . 3.600 2.667 2.646 2.696 . 0 0 "[ . 1 . 2]" 1
371 1 33 LYS HA 1 34 ASN H 4.000 . 4.700 3.528 3.506 3.556 . 0 0 "[ . 1 . 2]" 1
372 1 33 LYS QB 1 34 ASN H 3.000 . 3.600 2.679 2.512 2.829 . 0 0 "[ . 1 . 2]" 1
373 1 33 LYS QE 1 44 ILE MD 4.000 . 6.000 3.582 2.414 4.693 . 0 0 "[ . 1 . 2]" 1
374 1 33 LYS QG 1 34 ASN H 4.000 . 6.000 4.090 3.680 4.509 . 0 0 "[ . 1 . 2]" 1
375 1 33 LYS QG 1 39 THR HA 4.000 . 6.000 2.460 1.974 3.720 . 0 0 "[ . 1 . 2]" 1
376 1 33 LYS QG 1 44 ILE MD 3.000 . 3.600 3.457 2.718 3.612 0.012 11 0 "[ . 1 . 2]" 1
377 1 33 LYS H 1 34 ASN HA 4.000 . 6.000 5.308 5.254 5.399 . 0 0 "[ . 1 . 2]" 1
378 1 34 ASN HA 1 35 CYS H 4.000 . 6.000 3.534 3.513 3.554 . 0 0 "[ . 1 . 2]" 1
379 1 34 ASN HA 1 36 PHE H 4.000 . 6.000 4.816 4.732 4.925 . 0 0 "[ . 1 . 2]" 1
380 1 34 ASN HA 1 37 ARG H 4.000 . 6.000 3.903 3.737 4.115 . 0 0 "[ . 1 . 2]" 1
381 1 34 ASN QB 1 35 CYS H 3.000 . 3.600 2.700 2.471 3.395 . 0 0 "[ . 1 . 2]" 1
382 1 34 ASN QD 1 35 CYS H 4.000 . 6.000 4.683 2.478 5.272 . 0 0 "[ . 1 . 2]" 1
383 1 34 ASN H 1 35 CYS H 2.200 . 2.700 2.510 2.482 2.562 . 0 0 "[ . 1 . 2]" 1
384 1 34 ASN H 1 36 PHE H 4.000 . 6.000 4.103 3.946 4.199 . 0 0 "[ . 1 . 2]" 1
385 1 35 CYS HA 1 36 PHE H 4.000 . 4.700 3.562 3.549 3.571 . 0 0 "[ . 1 . 2]" 1
386 1 35 CYS H 1 36 PHE H 2.200 . 2.700 2.559 2.538 2.589 . 0 0 "[ . 1 . 2]" 1
387 1 36 PHE HB3 1 38 MET QG 4.000 . 4.700 3.071 2.538 4.727 0.027 11 0 "[ . 1 . 2]" 1
388 1 37 ARG H 1 38 MET H 3.000 . 3.600 2.732 2.646 2.795 . 0 0 "[ . 1 . 2]" 1
389 1 38 MET HA 1 39 THR H 2.200 . 2.700 2.323 2.232 2.411 . 0 0 "[ . 1 . 2]" 1
390 1 38 MET HA 1 40 ASP H 4.000 . 4.700 3.149 3.076 3.289 . 0 0 "[ . 1 . 2]" 1
391 1 38 MET QB 1 39 THR H 4.000 . 6.000 3.846 3.715 3.984 . 0 0 "[ . 1 . 2]" 1
392 1 38 MET QB 1 47 LEU HG 3.000 . 3.600 3.640 3.622 3.657 0.057 18 0 "[ . 1 . 2]" 1
393 1 39 THR HA 1 40 ASP H 4.000 . 4.700 3.222 3.167 3.368 . 0 0 "[ . 1 . 2]" 1
394 1 39 THR HA 1 44 ILE MD 3.000 . 3.600 2.507 2.119 3.221 . 0 0 "[ . 1 . 2]" 1
395 1 39 THR H 1 40 ASP QB 4.000 . 6.000 4.151 3.822 4.654 . 0 0 "[ . 1 . 2]" 1
396 1 39 THR H 1 40 ASP H 3.000 . 3.600 2.460 2.222 2.619 . 0 0 "[ . 1 . 2]" 1
397 1 40 ASP HA 1 41 GLN QB 4.000 . 6.000 4.194 4.042 4.518 . 0 0 "[ . 1 . 2]" 1
398 1 40 ASP HA 1 41 GLN H 2.200 . 2.700 2.163 2.148 2.175 . 0 0 "[ . 1 . 2]" 1
399 1 40 ASP HA 1 42 GLU H 4.000 . 4.700 3.863 3.788 3.913 . 0 0 "[ . 1 . 2]" 1
400 1 40 ASP HA 1 43 ALA MB 4.000 . 6.000 4.460 4.305 4.600 . 0 0 "[ . 1 . 2]" 1
401 1 40 ASP HA 1 43 ALA H 4.000 . 6.000 4.426 4.305 4.489 . 0 0 "[ . 1 . 2]" 1
402 1 40 ASP HA 1 44 ILE H 4.000 . 6.000 5.031 4.988 5.222 . 0 0 "[ . 1 . 2]" 1
403 1 40 ASP QB 1 41 GLN H 4.000 . 4.700 3.378 3.163 3.746 . 0 0 "[ . 1 . 2]" 1
404 1 40 ASP QB 1 42 GLU H 4.000 . 4.700 2.872 2.666 3.363 . 0 0 "[ . 1 . 2]" 1
405 1 40 ASP QB 1 43 ALA MB 2.200 . 2.700 2.133 1.935 2.412 . 0 0 "[ . 1 . 2]" 1
406 1 40 ASP QB 1 43 ALA H 3.000 . 3.600 2.218 2.002 2.384 . 0 0 "[ . 1 . 2]" 1
407 1 41 GLN HA 1 42 GLU H 4.000 . 4.700 3.509 3.505 3.514 . 0 0 "[ . 1 . 2]" 1
408 1 41 GLN HA 1 43 ALA H 4.000 . 6.000 4.552 4.343 4.596 . 0 0 "[ . 1 . 2]" 1
409 1 41 GLN HA 1 44 ILE HB 2.200 . 2.700 2.536 2.407 2.702 0.002 6 0 "[ . 1 . 2]" 1
410 1 41 GLN HA 1 44 ILE H 3.000 . 3.600 3.477 3.357 3.590 . 0 0 "[ . 1 . 2]" 1
411 1 41 GLN HA 1 45 GLN H 4.000 . 4.700 3.833 3.649 4.018 . 0 0 "[ . 1 . 2]" 1
412 1 41 GLN QG 1 42 GLU HA 4.000 . 6.000 5.283 4.147 5.842 . 0 0 "[ . 1 . 2]" 1
413 1 41 GLN H 1 42 GLU HA 4.000 . 6.000 5.337 5.315 5.362 . 0 0 "[ . 1 . 2]" 1
414 1 41 GLN H 1 42 GLU H 3.000 . 3.600 2.744 2.717 2.782 . 0 0 "[ . 1 . 2]" 1
415 1 41 GLN H 1 43 ALA H 4.000 . 6.000 4.369 4.272 4.447 . 0 0 "[ . 1 . 2]" 1
416 1 41 GLN H 1 44 ILE MD 4.000 . 4.700 3.578 3.204 4.340 . 0 0 "[ . 1 . 2]" 1
417 1 42 GLU HA 1 43 ALA H 4.000 . 4.700 3.544 3.525 3.550 . 0 0 "[ . 1 . 2]" 1
418 1 42 GLU HA 1 45 GLN QB 2.200 . 2.700 2.720 2.702 2.733 0.033 2 0 "[ . 1 . 2]" 1
419 1 42 GLU HA 1 45 GLN QG 4.000 . 6.000 4.293 3.660 4.735 . 0 0 "[ . 1 . 2]" 1
420 1 42 GLU HA 1 45 GLN H 3.000 . 3.600 3.573 3.499 3.617 0.017 20 0 "[ . 1 . 2]" 1
421 1 42 GLU H 1 43 ALA H 2.200 . 2.700 2.606 2.560 2.635 . 0 0 "[ . 1 . 2]" 1
422 1 43 ALA HA 1 45 GLN H 4.000 . 6.000 4.485 4.419 4.539 . 0 0 "[ . 1 . 2]" 1
423 1 43 ALA HA 1 46 ASP QB 3.000 . 3.600 2.751 2.508 3.016 . 0 0 "[ . 1 . 2]" 1
424 1 43 ALA HA 1 46 ASP H 3.000 . 3.600 3.518 3.453 3.601 0.001 6 0 "[ . 1 . 2]" 1
425 1 43 ALA HA 1 47 LEU H 4.000 . 4.700 3.736 3.670 3.831 . 0 0 "[ . 1 . 2]" 1
426 1 43 ALA MB 1 44 ILE H 2.200 . 2.700 2.625 2.534 2.708 0.008 1 0 "[ . 1 . 2]" 1
427 1 43 ALA MB 1 45 GLN H 4.000 . 6.000 4.591 4.488 4.633 . 0 0 "[ . 1 . 2]" 1
428 1 43 ALA H 1 44 ILE HA 4.000 . 6.000 5.206 5.170 5.251 . 0 0 "[ . 1 . 2]" 1
429 1 43 ALA H 1 44 ILE H 2.200 . 2.700 2.577 2.532 2.633 . 0 0 "[ . 1 . 2]" 1
430 1 43 ALA H 1 45 GLN H 4.000 . 4.700 4.136 4.021 4.177 . 0 0 "[ . 1 . 2]" 1
431 1 44 ILE HA 1 45 GLN H 4.000 . 4.700 3.543 3.535 3.550 . 0 0 "[ . 1 . 2]" 1
432 1 44 ILE HA 1 46 ASP H 4.000 . 4.700 4.511 4.449 4.571 . 0 0 "[ . 1 . 2]" 1
433 1 44 ILE HA 1 47 LEU H 3.000 . 3.600 3.545 3.414 3.610 0.010 12 0 "[ . 1 . 2]" 1
434 1 44 ILE HA 1 48 TRP H 4.000 . 6.000 3.842 3.753 3.960 . 0 0 "[ . 1 . 2]" 1
435 1 44 ILE HB 1 45 GLN H 2.200 . 2.700 2.571 2.498 2.631 . 0 0 "[ . 1 . 2]" 1
436 1 44 ILE MD 1 45 GLN H 4.000 . 6.000 4.368 4.167 4.662 . 0 0 "[ . 1 . 2]" 1
437 1 44 ILE H 1 45 GLN QB 4.000 . 4.700 4.352 4.292 4.489 . 0 0 "[ . 1 . 2]" 1
438 1 44 ILE H 1 45 GLN H 2.200 . 2.700 2.627 2.578 2.649 . 0 0 "[ . 1 . 2]" 1
439 1 45 GLN HA 1 46 ASP H 4.000 . 4.700 3.539 3.528 3.547 . 0 0 "[ . 1 . 2]" 1
440 1 45 GLN HA 1 47 LEU H 4.000 . 6.000 4.589 4.503 4.638 . 0 0 "[ . 1 . 2]" 1
441 1 45 GLN HA 1 48 TRP QB 2.200 . 2.700 2.723 2.711 2.735 0.035 9 0 "[ . 1 . 2]" 1
442 1 45 GLN HA 1 48 TRP HD1 4.000 . 4.700 4.062 4.007 4.156 . 0 0 "[ . 1 . 2]" 1
443 1 45 GLN HA 1 48 TRP H 3.000 . 3.600 3.581 3.522 3.607 0.007 3 0 "[ . 1 . 2]" 1
444 1 45 GLN HA 1 49 GLN H 4.000 . 4.700 3.957 3.883 4.046 . 0 0 "[ . 1 . 2]" 1
445 1 45 GLN QB 1 46 ASP HA 4.000 . 6.000 3.826 3.753 4.109 . 0 0 "[ . 1 . 2]" 1
446 1 45 GLN QB 1 46 ASP H 2.200 . 2.700 2.641 2.474 2.703 0.003 11 0 "[ . 1 . 2]" 1
447 1 45 GLN QB 1 48 TRP H 4.000 . 6.000 4.912 4.862 4.946 . 0 0 "[ . 1 . 2]" 1
448 1 45 GLN QB 1 49 GLN H 4.000 . 6.000 4.786 4.700 5.204 . 0 0 "[ . 1 . 2]" 1
449 1 45 GLN H 1 46 ASP HA 4.000 . 6.000 5.258 5.215 5.299 . 0 0 "[ . 1 . 2]" 1
450 1 46 ASP HA 1 47 LEU H 4.000 . 4.700 3.544 3.530 3.552 . 0 0 "[ . 1 . 2]" 1
451 1 46 ASP HA 1 48 TRP H 4.000 . 4.700 4.326 4.274 4.357 . 0 0 "[ . 1 . 2]" 1
452 1 46 ASP HA 1 49 GLN QB 3.000 . 3.600 2.555 2.322 2.762 . 0 0 "[ . 1 . 2]" 1
453 1 46 ASP HA 1 49 GLN QG 4.000 . 4.700 4.091 2.913 4.686 . 0 0 "[ . 1 . 2]" 1
454 1 46 ASP HA 1 49 GLN H 4.000 . 4.700 3.410 3.312 3.474 . 0 0 "[ . 1 . 2]" 1
455 1 46 ASP HA 1 50 TRP H 4.000 . 6.000 4.117 4.087 4.157 . 0 0 "[ . 1 . 2]" 1
456 1 46 ASP QB 1 47 LEU H 4.000 . 6.000 2.600 2.498 2.672 . 0 0 "[ . 1 . 2]" 1
457 1 46 ASP H 1 47 LEU H 2.200 . 2.700 2.600 2.541 2.630 . 0 0 "[ . 1 . 2]" 1
458 1 47 LEU HA 1 48 TRP H 4.000 . 4.700 3.522 3.517 3.526 . 0 0 "[ . 1 . 2]" 1
459 1 47 LEU HA 1 49 GLN H 4.000 . 6.000 4.476 4.404 4.522 . 0 0 "[ . 1 . 2]" 1
460 1 47 LEU HA 1 50 TRP QB 2.200 . 2.700 2.560 2.418 2.646 . 0 0 "[ . 1 . 2]" 1
461 1 47 LEU HA 1 50 TRP H 4.000 . 6.000 3.405 3.365 3.442 . 0 0 "[ . 1 . 2]" 1
462 1 47 LEU HA 1 51 ARG H 4.000 . 4.700 4.224 4.197 4.252 . 0 0 "[ . 1 . 2]" 1
463 1 47 LEU HB3 1 48 TRP H 3.000 . 3.600 3.289 3.238 3.318 . 0 0 "[ . 1 . 2]" 1
464 1 47 LEU HB2 1 48 TRP H 3.000 . 3.600 2.915 2.882 2.972 . 0 0 "[ . 1 . 2]" 1
465 1 47 LEU QD 1 48 TRP HA 4.000 . 4.700 4.743 4.722 4.766 0.066 19 0 "[ . 1 . 2]" 1
466 1 47 LEU QD 1 50 TRP HE3 3.000 . 3.600 2.808 2.422 3.426 . 0 0 "[ . 1 . 2]" 1
467 1 47 LEU HG 1 48 TRP H 4.000 . 6.000 5.151 5.117 5.195 . 0 0 "[ . 1 . 2]" 1
468 1 47 LEU H 1 48 TRP H 3.000 . 3.600 2.602 2.582 2.616 . 0 0 "[ . 1 . 2]" 1
469 1 48 TRP HA 1 49 GLN H 4.000 . 4.700 3.527 3.520 3.532 . 0 0 "[ . 1 . 2]" 1
470 1 48 TRP HA 1 51 ARG HB2 3.000 . 3.600 2.874 2.729 2.987 . 0 0 "[ . 1 . 2]" 1
471 1 48 TRP HA 1 51 ARG H 3.000 . 3.600 3.202 3.109 3.279 . 0 0 "[ . 1 . 2]" 1
472 1 48 TRP HA 1 52 LYS H 4.000 . 4.700 4.149 4.038 4.200 . 0 0 "[ . 1 . 2]" 1
473 1 48 TRP QB 1 49 GLN H 3.000 . 3.600 2.565 2.532 2.616 . 0 0 "[ . 1 . 2]" 1
474 1 48 TRP HD1 1 49 GLN HA 4.000 . 6.000 4.927 4.827 5.073 . 0 0 "[ . 1 . 2]" 1
475 1 48 TRP HE3 1 51 ARG HB2 3.000 . 3.600 2.764 2.673 2.850 . 0 0 "[ . 1 . 2]" 1
476 1 48 TRP HE3 1 51 ARG QD 3.000 . 3.600 3.568 3.130 3.624 0.024 1 0 "[ . 1 . 2]" 1
477 1 48 TRP HE3 1 51 ARG QG 4.000 . 6.000 3.532 2.949 4.144 . 0 0 "[ . 1 . 2]" 1
478 1 48 TRP HE3 1 52 LYS H 4.000 . 6.000 4.381 4.257 4.497 . 0 0 "[ . 1 . 2]" 1
479 1 48 TRP HH2 1 52 LYS QB 4.000 . 6.000 5.879 5.639 6.005 0.005 2 0 "[ . 1 . 2]" 1
480 1 48 TRP HH2 1 52 LYS QG 4.000 . 6.000 3.794 3.488 4.038 . 0 0 "[ . 1 . 2]" 1
481 1 48 TRP H 1 49 GLN HA 4.000 . 6.000 5.161 5.141 5.183 . 0 0 "[ . 1 . 2]" 1
482 1 48 TRP H 1 49 GLN H 3.000 . 3.600 2.525 2.501 2.549 . 0 0 "[ . 1 . 2]" 1
483 1 48 TRP H 1 50 TRP H 4.000 . 6.000 3.824 3.765 3.886 . 0 0 "[ . 1 . 2]" 1
484 1 48 TRP HZ2 1 52 LYS QE 4.000 . 6.000 4.424 3.298 5.498 . 0 0 "[ . 1 . 2]" 1
485 1 48 TRP HZ2 1 52 LYS QG 4.000 . 6.000 3.495 3.294 3.682 . 0 0 "[ . 1 . 2]" 1
486 1 48 TRP HZ3 1 51 ARG HB2 3.000 . 3.600 3.639 3.628 3.648 0.048 9 0 "[ . 1 . 2]" 1
487 1 48 TRP HZ3 1 51 ARG QD 3.000 . 3.600 2.050 1.923 2.455 . 0 0 "[ . 1 . 2]" 1
488 1 48 TRP HZ3 1 51 ARG QG 4.000 . 6.000 3.051 2.204 4.064 . 0 0 "[ . 1 . 2]" 1
489 1 49 GLN HA 1 50 TRP H 4.000 . 4.700 3.498 3.487 3.508 . 0 0 "[ . 1 . 2]" 1
490 1 49 GLN HA 1 51 ARG H 4.000 . 6.000 4.459 4.369 4.502 . 0 0 "[ . 1 . 2]" 1
491 1 49 GLN HA 1 52 LYS QB 3.000 . 3.600 2.619 2.318 2.964 . 0 0 "[ . 1 . 2]" 1
492 1 49 GLN HA 1 52 LYS QE 3.000 . 3.600 2.972 1.938 3.610 0.010 14 0 "[ . 1 . 2]" 1
493 1 49 GLN HA 1 52 LYS QG 3.000 . 3.600 3.190 2.634 3.613 0.013 11 0 "[ . 1 . 2]" 1
494 1 49 GLN HA 1 52 LYS H 4.000 . 4.700 3.432 3.338 3.500 . 0 0 "[ . 1 . 2]" 1
495 1 49 GLN HA 1 53 SER H 4.000 . 4.700 4.292 4.018 4.578 . 0 0 "[ . 1 . 2]" 1
496 1 49 GLN QB 1 50 TRP H 3.000 . 3.600 2.742 2.653 2.847 . 0 0 "[ . 1 . 2]" 1
497 1 49 GLN H 1 50 TRP H 3.000 . 3.600 2.570 2.531 2.606 . 0 0 "[ . 1 . 2]" 1
498 1 49 GLN H 1 51 ARG H 4.000 . 4.700 4.153 4.032 4.209 . 0 0 "[ . 1 . 2]" 1
499 1 50 TRP HA 1 53 SER H 4.000 . 6.000 3.377 3.296 3.492 . 0 0 "[ . 1 . 2]" 1
500 1 50 TRP QB 1 51 ARG H 3.000 . 3.600 2.517 2.487 2.580 . 0 0 "[ . 1 . 2]" 1
501 1 50 TRP QB 1 52 LYS H 4.000 . 6.000 4.645 4.550 4.746 . 0 0 "[ . 1 . 2]" 1
502 1 50 TRP HD1 1 54 LEU QD 4.000 . 4.700 4.242 3.631 4.704 0.004 18 0 "[ . 1 . 2]" 1
503 1 50 TRP HE1 1 54 LEU QD 3.000 . 3.600 3.222 2.464 3.603 0.003 15 0 "[ . 1 . 2]" 1
504 1 50 TRP HE3 1 51 ARG HB2 4.000 . 4.700 3.863 3.230 4.291 . 0 0 "[ . 1 . 2]" 1
505 1 50 TRP HE3 1 54 LEU QD 4.000 . 6.000 3.508 2.845 4.166 . 0 0 "[ . 1 . 2]" 1
506 1 50 TRP HH2 1 54 LEU QD 3.000 . 3.600 2.777 2.234 3.198 . 0 0 "[ . 1 . 2]" 1
507 1 50 TRP H 1 51 ARG H 3.000 . 3.600 2.594 2.547 2.610 . 0 0 "[ . 1 . 2]" 1
508 1 50 TRP HZ2 1 54 LEU QD 3.000 . 3.600 2.569 2.347 2.957 . 0 0 "[ . 1 . 2]" 1
509 1 50 TRP HZ3 1 51 ARG H 4.000 . 6.000 5.697 5.197 6.004 0.004 14 0 "[ . 1 . 2]" 1
510 1 50 TRP HZ3 1 54 LEU QD 4.000 . 4.700 3.135 2.430 3.930 . 0 0 "[ . 1 . 2]" 1
511 1 51 ARG HA 1 54 LEU QD 3.000 . 3.600 2.670 1.907 3.011 . 0 0 "[ . 1 . 2]" 1
512 1 51 ARG HA 1 54 LEU H 4.000 . 4.700 3.186 3.078 3.304 . 0 0 "[ . 1 . 2]" 1
513 1 51 ARG HB2 1 52 LYS H 3.000 . 3.600 3.566 3.345 3.642 0.042 16 0 "[ . 1 . 2]" 1
514 1 51 ARG QD 1 52 LYS HA 4.000 . 6.000 3.985 3.095 5.688 . 0 0 "[ . 1 . 2]" 1
515 1 51 ARG QD 1 52 LYS H 4.000 . 6.000 4.143 3.447 5.253 . 0 0 "[ . 1 . 2]" 1
516 1 51 ARG QD 1 54 LEU QD 4.000 . 4.700 4.293 3.924 4.668 . 0 0 "[ . 1 . 2]" 1
517 1 51 ARG QG 1 52 LYS H 4.000 . 6.000 4.463 4.352 4.519 . 0 0 "[ . 1 . 2]" 1
518 1 51 ARG QG 1 54 LEU QD 3.000 . 3.600 2.863 2.263 3.616 0.016 11 0 "[ . 1 . 2]" 1
519 1 51 ARG H 1 52 LYS H 3.000 . 3.600 2.625 2.540 2.693 . 0 0 "[ . 1 . 2]" 1
520 1 51 ARG H 1 53 SER H 4.000 . 6.000 3.993 3.934 4.055 . 0 0 "[ . 1 . 2]" 1
521 1 51 ARG H 1 54 LEU QD 4.000 . 6.000 4.488 3.541 4.934 . 0 0 "[ . 1 . 2]" 1
522 1 52 LYS HA 1 53 SER H 4.000 . 4.700 3.478 3.476 3.480 . 0 0 "[ . 1 . 2]" 1
523 1 52 LYS HA 1 54 LEU H 4.000 . 4.700 4.005 3.892 4.118 . 0 0 "[ . 1 . 2]" 1
524 1 52 LYS QB 1 54 LEU H 4.000 . 6.000 4.474 4.438 4.494 . 0 0 "[ . 1 . 2]" 1
525 1 52 LYS QG 1 53 SER H 4.000 . 6.000 4.196 3.965 4.467 . 0 0 "[ . 1 . 2]" 1
526 1 52 LYS H 1 53 SER H 3.000 . 3.600 2.499 2.484 2.527 . 0 0 "[ . 1 . 2]" 1
527 1 52 LYS H 1 54 LEU QD 4.000 . 6.000 5.262 4.719 5.605 . 0 0 "[ . 1 . 2]" 1
528 1 52 LYS H 1 54 LEU H 3.000 . 3.600 3.674 3.656 3.695 0.095 8 0 "[ . 1 . 2]" 1
529 1 53 SER HA 1 54 LEU H 4.000 . 4.700 3.372 3.333 3.400 . 0 0 "[ . 1 . 2]" 1
530 1 53 SER HB3 1 54 LEU H 4.000 . 6.000 3.706 3.268 4.222 . 0 0 "[ . 1 . 2]" 1
531 1 53 SER H 1 54 LEU QD 4.000 . 6.000 4.949 4.388 5.161 . 0 0 "[ . 1 . 2]" 1
532 1 53 SER H 1 54 LEU H 2.200 . 2.700 2.206 2.149 2.267 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 50
_Distance_constraint_stats_list.Viol_count 359
_Distance_constraint_stats_list.Viol_total 142.303
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0152
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.0198
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 VAL 0.164 0.024 11 0 "[ . 1 . 2]"
1 5 GLU 0.310 0.032 5 0 "[ . 1 . 2]"
1 6 ASP 0.068 0.012 15 0 "[ . 1 . 2]"
1 7 ILE 0.111 0.015 7 0 "[ . 1 . 2]"
1 8 LYS 0.225 0.024 11 0 "[ . 1 . 2]"
1 9 ALA 0.533 0.032 5 0 "[ . 1 . 2]"
1 10 LYS 0.789 0.053 2 0 "[ . 1 . 2]"
1 11 MET 0.184 0.018 9 0 "[ . 1 . 2]"
1 12 GLN 0.089 0.010 18 0 "[ . 1 . 2]"
1 13 ALA 0.350 0.029 6 0 "[ . 1 . 2]"
1 14 SER 0.721 0.053 2 0 "[ . 1 . 2]"
1 15 ILE 0.073 0.018 9 0 "[ . 1 . 2]"
1 16 GLU 0.029 0.007 11 0 "[ . 1 . 2]"
1 17 LYS 0.127 0.017 11 0 "[ . 1 . 2]"
1 24 VAL 0.773 0.042 19 0 "[ . 1 . 2]"
1 25 GLU 0.061 0.018 13 0 "[ . 1 . 2]"
1 26 ALA 1.106 0.077 5 0 "[ . 1 . 2]"
1 27 LYS 0.581 0.064 7 0 "[ . 1 . 2]"
1 28 PHE 0.874 0.042 19 0 "[ . 1 . 2]"
1 29 ILE 0.106 0.023 15 0 "[ . 1 . 2]"
1 30 ASN 1.106 0.077 5 0 "[ . 1 . 2]"
1 31 TYR 0.581 0.064 7 0 "[ . 1 . 2]"
1 32 VAL 0.101 0.030 6 0 "[ . 1 . 2]"
1 33 LYS 0.045 0.023 15 0 "[ . 1 . 2]"
1 40 ASP 0.182 0.024 17 0 "[ . 1 . 2]"
1 41 GLN 0.028 0.017 12 0 "[ . 1 . 2]"
1 42 GLU 0.196 0.025 18 0 "[ . 1 . 2]"
1 43 ALA 0.143 0.014 5 0 "[ . 1 . 2]"
1 44 ILE 0.204 0.024 17 0 "[ . 1 . 2]"
1 45 GLN 0.029 0.017 12 0 "[ . 1 . 2]"
1 46 ASP 0.628 0.035 14 0 "[ . 1 . 2]"
1 47 LEU 1.561 0.089 4 0 "[ . 1 . 2]"
1 48 TRP 0.160 0.028 14 0 "[ . 1 . 2]"
1 49 GLN 0.001 0.001 9 0 "[ . 1 . 2]"
1 50 TRP 0.432 0.035 14 0 "[ . 1 . 2]"
1 51 ARG 1.418 0.089 4 0 "[ . 1 . 2]"
1 52 LYS 0.139 0.028 14 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 4 VAL O 1 8 LYS N 2.900 2.700 3.000 2.816 2.688 2.957 0.012 6 0 "[ . 1 . 2]" 2
2 1 4 VAL O 1 8 LYS H 1.900 . 2.000 1.893 1.788 2.024 0.024 11 0 "[ . 1 . 2]" 2
3 1 5 GLU O 1 9 ALA N 2.900 2.700 3.000 2.948 2.848 2.976 . 0 0 "[ . 1 . 2]" 2
4 1 5 GLU O 1 9 ALA H 1.900 . 2.000 2.008 1.898 2.032 0.032 5 0 "[ . 1 . 2]" 2
5 1 6 ASP O 1 10 LYS N 2.900 2.700 3.000 2.913 2.770 2.941 . 0 0 "[ . 1 . 2]" 2
6 1 6 ASP O 1 10 LYS H 1.900 . 2.000 1.994 1.827 2.012 0.012 15 0 "[ . 1 . 2]" 2
7 1 7 ILE O 1 11 MET N 2.900 2.700 3.000 2.951 2.855 2.974 . 0 0 "[ . 1 . 2]" 2
8 1 7 ILE O 1 11 MET H 1.900 . 2.000 1.998 1.911 2.015 0.015 7 0 "[ . 1 . 2]" 2
9 1 8 LYS O 1 12 GLN N 2.900 2.700 3.000 2.865 2.714 2.940 . 0 0 "[ . 1 . 2]" 2
10 1 8 LYS O 1 12 GLN H 1.900 . 2.000 1.949 1.799 2.010 0.010 18 0 "[ . 1 . 2]" 2
11 1 9 ALA O 1 13 ALA N 2.900 2.700 3.000 2.900 2.803 2.957 . 0 0 "[ . 1 . 2]" 2
12 1 9 ALA O 1 13 ALA H 1.900 . 2.000 2.007 1.952 2.029 0.029 6 0 "[ . 1 . 2]" 2
13 1 10 LYS O 1 14 SER N 2.900 2.700 3.000 2.975 2.941 2.992 . 0 0 "[ . 1 . 2]" 2
14 1 10 LYS O 1 14 SER H 1.900 . 2.000 2.036 2.014 2.053 0.053 2 0 "[ . 1 . 2]" 2
15 1 11 MET O 1 15 ILE N 2.900 2.700 3.000 2.831 2.689 2.932 0.011 11 0 "[ . 1 . 2]" 2
16 1 11 MET O 1 15 ILE H 1.900 . 2.000 1.952 1.809 2.018 0.018 9 0 "[ . 1 . 2]" 2
17 1 12 GLN O 1 16 GLU N 2.900 2.700 3.000 2.823 2.702 2.923 . 0 0 "[ . 1 . 2]" 2
18 1 12 GLN O 1 16 GLU H 1.900 . 2.000 1.904 1.794 2.007 0.007 11 0 "[ . 1 . 2]" 2
19 1 13 ALA O 1 17 LYS N 2.900 2.700 3.000 2.848 2.762 2.908 . 0 0 "[ . 1 . 2]" 2
20 1 13 ALA O 1 17 LYS H 1.900 . 2.000 2.002 1.913 2.017 0.017 11 0 "[ . 1 . 2]" 2
21 1 24 VAL O 1 28 PHE N 2.900 2.700 3.000 2.690 2.660 2.710 0.040 1 0 "[ . 1 . 2]" 2
22 1 24 VAL O 1 28 PHE H 1.900 . 2.000 1.773 1.758 1.793 0.042 19 0 "[ . 1 . 2]" 2
23 1 25 GLU O 1 29 ILE N 2.900 2.700 3.000 2.779 2.735 2.843 . 0 0 "[ . 1 . 2]" 2
24 1 25 GLU O 1 29 ILE H 1.900 . 2.000 1.833 1.782 1.897 0.018 13 0 "[ . 1 . 2]" 2
25 1 26 ALA O 1 30 ASN N 2.900 2.700 3.000 2.958 2.925 2.994 . 0 0 "[ . 1 . 2]" 2
26 1 26 ALA O 1 30 ASN H 1.900 . 2.000 2.055 2.039 2.077 0.077 5 0 "[ . 1 . 2]" 2
27 1 27 LYS O 1 31 TYR N 2.900 2.700 3.000 2.905 2.724 2.969 . 0 0 "[ . 1 . 2]" 2
28 1 27 LYS O 1 31 TYR H 1.900 . 2.000 2.017 1.891 2.064 0.064 7 0 "[ . 1 . 2]" 2
29 1 28 PHE O 1 32 VAL N 2.900 2.700 3.000 2.818 2.743 2.883 . 0 0 "[ . 1 . 2]" 2
30 1 28 PHE O 1 32 VAL H 1.900 . 2.000 1.842 1.770 1.908 0.030 6 0 "[ . 1 . 2]" 2
31 1 29 ILE O 1 33 LYS N 2.900 2.700 3.000 2.799 2.698 2.947 0.002 9 0 "[ . 1 . 2]" 2
32 1 29 ILE O 1 33 LYS H 1.900 . 2.000 1.913 1.810 2.023 0.023 15 0 "[ . 1 . 2]" 2
33 1 40 ASP O 1 44 ILE N 2.900 2.700 3.000 2.746 2.710 2.896 . 0 0 "[ . 1 . 2]" 2
34 1 40 ASP O 1 44 ILE H 1.900 . 2.000 1.803 1.776 1.975 0.024 17 0 "[ . 1 . 2]" 2
35 1 41 GLN O 1 45 GLN N 2.900 2.700 3.000 2.886 2.776 2.957 . 0 0 "[ . 1 . 2]" 2
36 1 41 GLN O 1 45 GLN H 1.900 . 2.000 1.980 1.912 2.017 0.017 12 0 "[ . 1 . 2]" 2
37 1 42 GLU O 1 46 ASP N 2.900 2.700 3.000 2.934 2.871 2.964 . 0 0 "[ . 1 . 2]" 2
38 1 42 GLU O 1 46 ASP H 1.900 . 2.000 2.003 1.956 2.025 0.025 18 0 "[ . 1 . 2]" 2
39 1 43 ALA O 1 47 LEU N 2.900 2.700 3.000 2.717 2.690 2.779 0.010 18 0 "[ . 1 . 2]" 2
40 1 43 ALA O 1 47 LEU H 1.900 . 2.000 1.797 1.786 1.875 0.014 5 0 "[ . 1 . 2]" 2
41 1 44 ILE O 1 48 TRP N 2.900 2.700 3.000 2.782 2.695 2.892 0.005 6 0 "[ . 1 . 2]" 2
42 1 44 ILE O 1 48 TRP H 1.900 . 2.000 1.909 1.820 2.008 0.008 11 0 "[ . 1 . 2]" 2
43 1 45 GLN O 1 49 GLN N 2.900 2.700 3.000 2.851 2.786 2.910 . 0 0 "[ . 1 . 2]" 2
44 1 45 GLN O 1 49 GLN H 1.900 . 2.000 1.948 1.873 2.001 0.001 9 0 "[ . 1 . 2]" 2
45 1 46 ASP O 1 50 TRP N 2.900 2.700 3.000 2.859 2.819 2.890 . 0 0 "[ . 1 . 2]" 2
46 1 46 ASP O 1 50 TRP H 1.900 . 2.000 2.022 2.013 2.035 0.035 14 0 "[ . 1 . 2]" 2
47 1 47 LEU O 1 51 ARG N 2.900 2.700 3.000 2.979 2.944 3.001 0.001 18 0 "[ . 1 . 2]" 2
48 1 47 LEU O 1 51 ARG H 1.900 . 2.000 2.071 2.055 2.089 0.089 4 0 "[ . 1 . 2]" 2
49 1 48 TRP O 1 52 LYS N 2.900 2.700 3.000 2.890 2.820 2.943 . 0 0 "[ . 1 . 2]" 2
50 1 48 TRP O 1 52 LYS H 1.900 . 2.000 1.990 1.904 2.028 0.028 14 0 "[ . 1 . 2]" 2
stop_
save_
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