NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556519 |
2lvh   |
18570 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lvh
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 738
_Distance_constraint_stats_list.Viol_count 285
_Distance_constraint_stats_list.Viol_total 458.518
_Distance_constraint_stats_list.Viol_max 0.973
_Distance_constraint_stats_list.Viol_rms 0.0461
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.1609
_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 7 MET 0.000 0.000 . 0 "[ . 1]"
1 8 GLU 0.000 0.000 . 0 "[ . 1]"
1 9 ARG 3.632 0.477 8 0 "[ . 1]"
1 10 VAL 4.291 0.477 8 0 "[ . 1]"
1 11 TYR 1.864 0.182 1 0 "[ . 1]"
1 12 GLN 2.264 0.640 2 1 "[ + . 1]"
1 13 CYS 2.639 0.486 2 0 "[ . 1]"
1 14 LEU 1.608 0.314 10 0 "[ . 1]"
1 15 ARG 3.083 0.389 6 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 17 GLY 0.663 0.344 2 0 "[ . 1]"
1 18 LEU 2.801 0.389 6 0 "[ . 1]"
1 19 THR 2.398 0.640 2 1 "[ + . 1]"
1 20 PHE 1.461 0.182 1 0 "[ . 1]"
1 21 ARG 1.228 0.314 3 0 "[ . 1]"
1 22 THR 0.429 0.312 3 0 "[ . 1]"
1 23 LYS 0.314 0.185 8 0 "[ . 1]"
1 24 LYS 1.564 0.579 10 1 "[ . +]"
1 25 GLN 2.212 0.579 10 1 "[ . +]"
1 26 LEU 2.401 0.335 5 0 "[ . 1]"
1 27 ILE 2.718 0.959 3 1 "[ + . 1]"
1 28 ARG 2.678 0.442 3 0 "[ . 1]"
1 29 HIS 0.238 0.049 1 0 "[ . 1]"
1 30 LEU 4.391 0.248 3 0 "[ . 1]"
1 31 VAL 0.648 0.226 3 0 "[ . 1]"
1 32 ASN 0.576 0.373 9 0 "[ . 1]"
1 33 THR 0.000 0.000 . 0 "[ . 1]"
1 34 GLU 2.503 0.354 10 0 "[ . 1]"
1 35 LYS 2.589 0.908 10 2 "[ - . +]"
1 36 VAL 4.697 0.908 10 2 "[ - . +]"
1 37 ASN 5.324 0.928 2 2 "[-+ . 1]"
1 38 PRO 0.969 0.223 1 0 "[ . 1]"
1 39 LEU 2.069 0.973 5 1 "[ + 1]"
1 40 SER 3.208 0.928 2 2 "[-+ . 1]"
1 41 ILE 1.346 0.921 3 1 "[ + . 1]"
1 42 ASP 0.843 0.403 10 0 "[ . 1]"
1 43 TYR 0.000 0.000 . 0 "[ . 1]"
1 44 TYR 2.717 0.314 7 0 "[ . 1]"
1 45 TYR 4.149 0.314 7 0 "[ . 1]"
1 46 GLN 1.309 0.314 10 0 "[ . 1]"
1 47 SER 0.148 0.148 4 0 "[ . 1]"
1 48 PHE 0.148 0.148 4 0 "[ . 1]"
1 49 SER 0.000 0.000 . 0 "[ . 1]"
1 50 VAL 0.000 0.000 . 0 "[ . 1]"
1 51 SER 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 22 THR HB 1 22 THR MG 2.197 . 2.801 2.132 2.129 2.135 . 0 0 "[ . 1]" 1
2 1 19 THR HA 1 19 THR HB 2.753 . 3.700 2.766 2.526 2.981 . 0 0 "[ . 1]" 1
3 1 19 THR HB 1 19 THR MG 2.155 . 2.735 2.128 2.125 2.136 . 0 0 "[ . 1]" 1
4 1 10 VAL QG 1 19 THR HB 2.493 . 3.270 2.915 2.165 3.262 . 0 0 "[ . 1]" 1
5 1 33 THR HB 1 33 THR MG 2.207 . 2.816 2.138 2.134 2.139 . 0 0 "[ . 1]" 1
6 1 27 ILE HA 1 28 ARG H 3.559 . 5.142 3.558 3.536 3.591 . 0 0 "[ . 1]" 1
7 1 27 ILE HA 1 30 LEU HB2 2.553 . 3.367 2.425 2.258 2.595 . 0 0 "[ . 1]" 1
8 1 27 ILE HA 1 27 ILE HB 2.938 . 4.017 3.021 3.019 3.024 . 0 0 "[ . 1]" 1
9 1 27 ILE HA 1 27 ILE HG12 2.756 . 3.705 2.572 2.424 3.412 . 0 0 "[ . 1]" 1
10 1 27 ILE HA 1 31 VAL QG 2.786 . 3.756 3.237 2.849 3.655 . 0 0 "[ . 1]" 1
11 1 27 ILE HA 1 27 ILE MD 2.896 . 3.945 3.634 2.094 3.833 . 0 0 "[ . 1]" 1
12 1 31 VAL HA 1 36 VAL H 2.801 . 3.782 2.813 2.549 3.173 . 0 0 "[ . 1]" 1
13 1 32 ASN HB3 1 33 THR HA 4.111 . 6.223 4.218 3.973 4.492 . 0 0 "[ . 1]" 1
14 1 41 ILE HA 1 44 TYR QD 3.479 . 4.992 2.735 2.368 3.084 . 0 0 "[ . 1]" 1
15 1 41 ILE HA 1 41 ILE HG12 3.691 . 5.394 3.692 3.646 3.731 . 0 0 "[ . 1]" 1
16 1 41 ILE HA 1 41 ILE HG13 3.585 . 5.191 3.744 3.725 3.783 . 0 0 "[ . 1]" 1
17 1 33 THR HA 1 33 THR MG 2.426 . 3.162 2.323 2.286 2.378 . 0 0 "[ . 1]" 1
18 1 36 VAL QG 1 41 ILE HA 2.934 . 3.621 1.964 1.795 2.405 0.063 10 0 "[ . 1]" 1
19 1 38 PRO HA 1 41 ILE MD 2.829 . 3.830 2.905 2.453 3.308 . 0 0 "[ . 1]" 1
20 1 38 PRO HA 1 38 PRO HB3 2.277 . 2.925 2.284 2.262 2.305 . 0 0 "[ . 1]" 1
21 1 38 PRO HA 1 41 ILE HG12 2.838 . 3.845 3.257 2.710 3.760 . 0 0 "[ . 1]" 1
22 1 38 PRO HA 1 41 ILE HG13 4.373 . 6.763 4.803 4.287 5.272 . 0 0 "[ . 1]" 1
23 1 38 PRO HA 1 41 ILE MG 2.196 . 2.799 1.932 1.742 2.140 . 0 0 "[ . 1]" 1
24 1 40 SER HB3 1 44 TYR QE 3.748 . 5.504 2.786 2.242 3.412 . 0 0 "[ . 1]" 1
25 1 49 SER QB 1 50 VAL QG 4.251 . 6.510 4.277 3.899 4.482 . 0 0 "[ . 1]" 1
26 1 36 VAL QG 1 40 SER HB3 3.710 . 5.430 3.283 2.229 3.702 . 0 0 "[ . 1]" 1
27 1 50 VAL HA 1 50 VAL HB 2.553 . 3.368 2.572 2.379 3.031 . 0 0 "[ . 1]" 1
28 1 36 VAL H 1 36 VAL HA 2.849 . 3.863 2.907 2.848 2.943 . 0 0 "[ . 1]" 1
29 1 36 VAL HA 1 36 VAL HB 2.530 . 3.330 2.964 2.438 3.028 . 0 0 "[ . 1]" 1
30 1 36 VAL HA 1 36 VAL QG 2.286 . 2.939 2.143 2.119 2.287 . 0 0 "[ . 1]" 1
31 1 10 VAL HA 1 21 ARG HA 3.037 . 4.190 2.655 2.336 3.261 . 0 0 "[ . 1]" 1
32 1 10 VAL HA 1 10 VAL HB 2.617 . 3.473 2.506 2.418 2.626 . 0 0 "[ . 1]" 1
33 1 10 VAL HA 1 10 VAL QG 2.799 . 3.778 2.250 2.139 2.322 . 0 0 "[ . 1]" 1
34 1 24 LYS HA 1 27 ILE HG13 3.037 . 4.190 3.790 3.563 4.116 . 0 0 "[ . 1]" 1
35 1 29 HIS HA 1 29 HIS HB2 2.562 . 3.383 2.415 2.390 2.429 . 0 0 "[ . 1]" 1
36 1 19 THR HA 1 19 THR MG 2.372 . 3.075 2.207 2.141 2.317 . 0 0 "[ . 1]" 1
37 1 28 ARG HA 1 31 VAL QG 3.330 . 4.716 3.514 2.282 3.991 . 0 0 "[ . 1]" 1
38 1 28 ARG HA 1 31 VAL H 3.460 . 4.957 3.903 3.603 4.162 . 0 0 "[ . 1]" 1
39 1 19 THR HA 1 20 PHE QD 3.935 . 5.871 3.698 3.529 3.936 . 0 0 "[ . 1]" 1
40 1 29 HIS HA 1 32 ASN HB3 3.482 . 4.997 3.122 2.304 4.782 . 0 0 "[ . 1]" 1
41 1 29 HIS HA 1 30 LEU HB3 4.234 . 6.475 6.497 6.476 6.524 0.049 1 0 "[ . 1]" 1
42 1 10 VAL QG 1 19 THR HA 3.445 . 4.929 4.186 3.556 4.416 . 0 0 "[ . 1]" 1
43 1 43 TYR HA 1 43 TYR QD 3.304 . 4.668 2.786 2.206 3.097 . 0 0 "[ . 1]" 1
44 1 16 CYS HA 1 16 CYS HB3 2.676 . 3.571 2.325 2.315 2.343 . 0 0 "[ . 1]" 1
45 1 25 GLN HA 1 28 ARG HD3 2.999 . 4.123 3.164 1.965 4.470 0.347 6 0 "[ . 1]" 1
46 1 43 TYR HA 1 43 TYR HB3 2.590 . 3.429 2.713 2.422 3.028 . 0 0 "[ . 1]" 1
47 1 43 TYR HA 1 43 TYR HB2 2.982 . 4.093 2.805 2.451 3.025 . 0 0 "[ . 1]" 1
48 1 25 GLN HA 1 25 GLN QG 2.721 . 3.647 2.643 2.405 2.951 . 0 0 "[ . 1]" 1
49 1 15 ARG HA 1 15 ARG QB 2.438 . 3.181 2.244 2.224 2.277 . 0 0 "[ . 1]" 1
50 1 23 LYS HA 1 26 LEU HB3 2.403 . 3.125 2.421 2.130 2.742 . 0 0 "[ . 1]" 1
51 1 23 LYS HA 1 23 LYS HB3 2.811 . 3.799 2.875 2.413 3.027 . 0 0 "[ . 1]" 1
52 1 23 LYS HA 1 23 LYS QD 3.029 . 4.176 3.623 2.007 4.219 0.043 7 0 "[ . 1]" 1
53 1 23 LYS HA 1 23 LYS HG2 2.830 . 3.831 3.035 2.439 3.727 . 0 0 "[ . 1]" 1
54 1 43 TYR HA 1 44 TYR H 3.775 . 5.556 3.428 3.415 3.440 . 0 0 "[ . 1]" 1
55 1 15 ARG HA 1 15 ARG HD3 3.565 . 5.154 3.723 2.020 4.881 . 0 0 "[ . 1]" 1
56 1 30 LEU HA 1 34 GLU HB2 2.463 . 3.221 2.786 2.340 3.300 0.079 1 0 "[ . 1]" 1
57 1 30 LEU HA 1 30 LEU HB2 2.852 . 3.869 2.961 2.949 2.997 . 0 0 "[ . 1]" 1
58 1 30 LEU HA 1 34 GLU HG2 2.995 . 4.116 1.883 1.828 2.022 0.046 8 0 "[ . 1]" 1
59 1 30 LEU HA 1 30 LEU HG 3.434 . 4.908 3.611 3.098 3.675 . 0 0 "[ . 1]" 1
60 1 30 LEU HA 1 36 VAL QG 3.852 . 5.707 3.655 3.002 4.018 . 0 0 "[ . 1]" 1
61 1 49 SER HA 1 50 VAL QG 3.731 . 5.471 3.459 3.273 3.695 . 0 0 "[ . 1]" 1
62 1 10 VAL QG 1 21 ARG HA 3.456 . 4.949 2.458 1.649 3.549 0.314 3 0 "[ . 1]" 1
63 1 21 ARG HA 1 21 ARG QD 3.444 . 4.926 4.010 2.651 4.531 . 0 0 "[ . 1]" 1
64 1 21 ARG HA 1 21 ARG HB3 2.995 . 4.116 2.514 2.355 2.989 . 0 0 "[ . 1]" 1
65 1 21 ARG HA 1 21 ARG HG2 3.281 . 4.626 2.870 2.505 3.781 . 0 0 "[ . 1]" 1
66 1 21 ARG HA 1 21 ARG HG3 3.163 . 4.414 3.056 2.307 3.727 . 0 0 "[ . 1]" 1
67 1 42 ASP HA 1 45 TYR H 3.539 . 5.105 3.896 3.286 4.250 . 0 0 "[ . 1]" 1
68 1 42 ASP HA 1 45 TYR QD 3.447 . 4.932 2.789 2.443 3.174 . 0 0 "[ . 1]" 1
69 1 42 ASP HA 1 45 TYR QE 3.050 . 4.213 2.257 1.863 2.907 0.024 5 0 "[ . 1]" 1
70 1 42 ASP HA 1 42 ASP HB3 2.775 . 3.738 2.780 2.481 3.025 . 0 0 "[ . 1]" 1
71 1 35 LYS HA 1 36 VAL H 2.799 . 3.778 2.907 2.737 3.093 . 0 0 "[ . 1]" 1
72 1 45 TYR HA 1 45 TYR QB 3.614 . 4.244 2.162 2.146 2.182 . 0 0 "[ . 1]" 1
73 1 35 LYS HA 1 35 LYS HB2 2.461 . 3.218 2.377 2.270 2.515 . 0 0 "[ . 1]" 1
74 1 14 LEU HA 1 14 LEU HG 3.290 . 4.643 3.216 3.004 3.758 . 0 0 "[ . 1]" 1
75 1 18 LEU HA 1 18 LEU HB2 2.960 . 4.055 3.016 3.008 3.020 . 0 0 "[ . 1]" 1
76 1 18 LEU HA 1 18 LEU HB3 2.465 . 3.225 2.493 2.464 2.522 . 0 0 "[ . 1]" 1
77 1 14 LEU HA 1 14 LEU QD 2.215 . 2.828 1.961 1.918 2.031 . 0 0 "[ . 1]" 1
78 1 18 LEU HA 1 18 LEU MD2 2.147 . 2.723 1.936 1.864 2.003 . 0 0 "[ . 1]" 1
79 1 8 GLU HA 1 8 GLU QG 2.803 . 3.785 2.861 2.392 3.484 . 0 0 "[ . 1]" 1
80 1 39 LEU HA 1 39 LEU QB 2.344 . 3.031 2.413 2.354 2.446 . 0 0 "[ . 1]" 1
81 1 39 LEU HA 1 39 LEU MD2 2.247 . 2.878 2.825 2.029 3.851 0.973 5 1 "[ + 1]" 1
82 1 8 GLU HA 1 8 GLU HB3 2.667 . 3.556 2.550 2.336 3.027 . 0 0 "[ . 1]" 1
83 1 8 GLU HA 1 8 GLU HB2 2.932 . 4.007 2.799 2.430 3.031 . 0 0 "[ . 1]" 1
84 1 12 GLN HA 1 19 THR HA 2.653 . 3.533 2.091 1.768 2.345 0.005 1 0 "[ . 1]" 1
85 1 12 GLN HA 1 12 GLN HG3 3.534 . 5.096 3.624 2.975 3.784 . 0 0 "[ . 1]" 1
86 1 12 GLN HA 1 12 GLN HG2 3.545 . 5.116 3.530 2.310 3.856 . 0 0 "[ . 1]" 1
87 1 37 ASN HA 1 38 PRO HD3 2.931 . 4.005 2.098 1.839 2.528 0.018 4 0 "[ . 1]" 1
88 1 37 ASN HB3 1 38 PRO HD2 4.583 . 7.209 3.314 2.089 4.362 . 0 0 "[ . 1]" 1
89 1 38 PRO HB3 1 38 PRO HD2 3.725 . 5.460 3.905 3.885 3.933 . 0 0 "[ . 1]" 1
90 1 38 PRO HB2 1 38 PRO HD2 2.830 . 3.831 3.298 2.946 4.054 0.223 1 0 "[ . 1]" 1
91 1 31 VAL QG 1 38 PRO HD2 3.318 . 4.694 3.454 3.111 3.706 . 0 0 "[ . 1]" 1
92 1 31 VAL QG 1 38 PRO HD3 2.891 . 3.936 2.179 1.904 2.408 . 0 0 "[ . 1]" 1
93 1 12 GLN HB3 1 17 GLY HA2 4.288 . 6.587 4.435 3.458 5.063 . 0 0 "[ . 1]" 1
94 1 20 PHE HB2 1 25 GLN HB2 3.856 . 5.715 3.254 2.815 3.623 . 0 0 "[ . 1]" 1
95 1 20 PHE HB2 1 20 PHE QD 3.165 . 4.417 2.331 2.289 2.353 . 0 0 "[ . 1]" 1
96 1 20 PHE HB2 1 26 LEU HB2 2.960 . 4.055 2.826 2.604 3.054 . 0 0 "[ . 1]" 1
97 1 45 TYR QB 1 45 TYR QD 3.534 . 4.703 2.140 2.132 2.145 . 0 0 "[ . 1]" 1
98 1 28 ARG QB 1 28 ARG HD3 2.401 . 3.121 2.548 2.239 3.283 0.162 1 0 "[ . 1]" 1
99 1 28 ARG HD3 1 28 ARG HG2 2.280 . 2.930 2.579 2.350 3.015 0.085 9 0 "[ . 1]" 1
100 1 26 LEU QD 1 45 TYR QB 3.335 . 3.374 1.829 1.667 2.004 0.309 1 0 "[ . 1]" 1
101 1 21 ARG HB3 1 21 ARG QD 3.190 . 4.462 2.661 2.350 3.311 . 0 0 "[ . 1]" 1
102 1 21 ARG HB2 1 21 ARG QD 3.186 . 4.455 2.587 2.331 2.872 . 0 0 "[ . 1]" 1
103 1 21 ARG QD 1 21 ARG HG3 2.533 . 3.335 2.298 2.160 2.406 . 0 0 "[ . 1]" 1
104 1 18 LEU HB2 1 18 LEU HG 2.532 . 3.333 2.433 2.406 2.454 . 0 0 "[ . 1]" 1
105 1 9 ARG QD 1 9 ARG HG3 2.666 . 3.555 2.270 2.166 2.401 . 0 0 "[ . 1]" 1
106 1 9 ARG QD 1 9 ARG HG2 2.588 . 3.425 2.244 2.163 2.393 . 0 0 "[ . 1]" 1
107 1 14 LEU QD 1 45 TYR QB 3.811 . 5.626 4.323 3.624 4.640 . 0 0 "[ . 1]" 1
108 1 18 LEU HB2 1 20 PHE QE 4.199 . 6.403 3.462 3.295 3.618 . 0 0 "[ . 1]" 1
109 1 21 ARG QD 1 21 ARG HG2 2.538 . 3.343 2.279 2.164 2.452 . 0 0 "[ . 1]" 1
110 1 30 LEU HB2 1 31 VAL H 3.166 . 4.419 2.750 2.597 2.862 . 0 0 "[ . 1]" 1
111 1 27 ILE HA 1 30 LEU HB3 4.178 . 6.360 3.771 3.569 3.981 . 0 0 "[ . 1]" 1
112 1 30 LEU HB3 1 30 LEU HG 2.570 . 3.395 2.596 2.501 3.016 . 0 0 "[ . 1]" 1
113 1 11 TYR HB2 1 26 LEU QD 3.452 . 4.941 2.084 1.869 2.251 0.117 4 0 "[ . 1]" 1
114 1 30 LEU HB3 1 36 VAL QG 3.051 . 4.215 3.032 2.162 3.425 . 0 0 "[ . 1]" 1
115 1 23 LYS QD 1 23 LYS QE 2.380 . 3.088 2.034 1.990 2.091 . 0 0 "[ . 1]" 1
116 1 23 LYS QE 1 23 LYS HG3 3.276 . 4.617 2.810 2.336 3.491 . 0 0 "[ . 1]" 1
117 1 23 LYS QE 1 23 LYS HG2 2.474 . 3.239 2.742 2.331 3.424 0.185 8 0 "[ . 1]" 1
118 1 30 LEU HB2 1 36 VAL QG 3.900 . 5.801 4.284 3.517 4.683 . 0 0 "[ . 1]" 1
119 1 39 LEU QB 1 39 LEU MD2 2.473 . 3.238 2.244 2.062 2.281 . 0 0 "[ . 1]" 1
120 1 44 TYR HB3 1 44 TYR QD 3.338 . 4.731 2.379 2.348 2.421 . 0 0 "[ . 1]" 1
121 1 30 LEU QD 1 44 TYR HB3 2.985 . 4.099 2.820 2.448 3.013 . 0 0 "[ . 1]" 1
122 1 26 LEU HB2 1 27 ILE H 4.146 . 6.295 3.748 3.536 3.818 . 0 0 "[ . 1]" 1
123 1 48 PHE HB2 1 48 PHE QD 3.461 . 4.959 2.455 2.321 2.530 . 0 0 "[ . 1]" 1
124 1 26 LEU HA 1 26 LEU HB2 2.724 . 3.652 2.416 2.376 2.462 . 0 0 "[ . 1]" 1
125 1 26 LEU HB2 1 26 LEU QD 2.626 . 3.488 2.147 2.107 2.389 . 0 0 "[ . 1]" 1
126 1 41 ILE HA 1 41 ILE HB 2.619 . 3.476 2.510 2.473 2.569 . 0 0 "[ . 1]" 1
127 1 41 ILE HB 1 41 ILE HG12 2.920 . 3.986 3.027 3.022 3.030 . 0 0 "[ . 1]" 1
128 1 43 TYR HB2 1 44 TYR QD 3.965 . 5.930 3.520 2.642 4.729 . 0 0 "[ . 1]" 1
129 1 43 TYR HB2 1 43 TYR QD 3.674 . 5.361 2.440 2.292 2.687 . 0 0 "[ . 1]" 1
130 1 43 TYR HB2 1 44 TYR QE 4.052 . 6.104 3.330 2.505 4.580 . 0 0 "[ . 1]" 1
131 1 43 TYR HB3 1 43 TYR QD 3.581 . 5.184 2.393 2.295 2.580 . 0 0 "[ . 1]" 1
132 1 27 ILE H 1 27 ILE HB 2.529 . 3.329 2.531 2.460 2.698 . 0 0 "[ . 1]" 1
133 1 24 LYS HA 1 27 ILE HB 2.885 . 3.925 3.073 2.837 3.497 . 0 0 "[ . 1]" 1
134 1 27 ILE HB 1 27 ILE HG12 2.833 . 3.836 2.961 2.343 3.031 . 0 0 "[ . 1]" 1
135 1 8 GLU QG 1 50 VAL QG 3.309 . 4.677 3.292 2.595 4.203 . 0 0 "[ . 1]" 1
136 1 25 GLN HB2 1 25 GLN QG 2.254 . 2.889 2.277 2.157 2.442 . 0 0 "[ . 1]" 1
137 1 30 LEU QD 1 34 GLU HG2 3.307 . 4.674 2.797 2.700 2.901 . 0 0 "[ . 1]" 1
138 1 12 GLN HB2 1 12 GLN HG2 2.856 . 3.876 3.003 2.978 3.009 . 0 0 "[ . 1]" 1
139 1 7 MET ME 1 7 MET HG2 2.909 . 3.966 2.776 2.457 3.403 . 0 0 "[ . 1]" 1
140 1 31 VAL H 1 31 VAL HB 2.554 . 3.369 2.608 2.477 3.595 0.226 3 0 "[ . 1]" 1
141 1 31 VAL HA 1 31 VAL HB 2.593 . 3.434 2.969 2.486 3.026 . 0 0 "[ . 1]" 1
142 1 38 PRO HB3 1 41 ILE MD 2.862 . 3.886 3.707 3.200 3.938 0.052 8 0 "[ . 1]" 1
143 1 16 CYS HA 1 16 CYS HB2 2.843 . 3.854 2.996 2.987 3.005 . 0 0 "[ . 1]" 1
144 1 9 ARG HB3 1 9 ARG QD 3.104 . 4.308 2.733 2.382 3.553 . 0 0 "[ . 1]" 1
145 1 9 ARG HB2 1 11 TYR QE 4.120 . 6.242 4.534 3.362 5.304 . 0 0 "[ . 1]" 1
146 1 23 LYS HB2 1 23 LYS QD 2.790 . 3.763 2.575 2.279 3.293 . 0 0 "[ . 1]" 1
147 1 23 LYS HB3 1 23 LYS HG2 2.983 . 4.095 2.484 2.356 3.011 . 0 0 "[ . 1]" 1
148 1 13 CYS HB2 1 30 LEU H 3.571 . 5.165 5.367 5.254 5.413 0.248 3 0 "[ . 1]" 1
149 1 13 CYS HB2 1 29 HIS HD2 2.748 . 3.692 3.390 3.297 3.484 . 0 0 "[ . 1]" 1
150 1 13 CYS HB3 1 20 PHE QE 2.976 . 4.083 2.543 2.197 2.859 . 0 0 "[ . 1]" 1
151 1 13 CYS HB3 1 26 LEU QD 3.205 . 4.489 3.285 2.976 3.658 . 0 0 "[ . 1]" 1
152 1 27 ILE HA 1 27 ILE HG13 3.336 . 4.727 3.058 2.943 3.686 . 0 0 "[ . 1]" 1
153 1 27 ILE MD 1 27 ILE HG13 2.098 . 2.648 2.119 2.112 2.121 . 0 0 "[ . 1]" 1
154 1 20 PHE HB3 1 25 GLN HB3 3.817 . 5.638 2.905 2.199 3.471 . 0 0 "[ . 1]" 1
155 1 25 GLN HB3 1 25 GLN QG 2.436 . 3.178 2.310 2.157 2.386 . 0 0 "[ . 1]" 1
156 1 23 LYS QD 1 23 LYS HG3 2.669 . 3.560 2.297 2.167 2.392 . 0 0 "[ . 1]" 1
157 1 23 LYS QD 1 41 ILE MD 3.582 . 5.185 3.977 3.227 4.872 . 0 0 "[ . 1]" 1
158 1 29 HIS HB2 1 29 HIS HD2 3.901 . 5.803 3.623 3.573 3.665 . 0 0 "[ . 1]" 1
159 1 29 HIS HB3 1 29 HIS HD2 3.291 . 4.645 2.640 2.627 2.655 . 0 0 "[ . 1]" 1
160 1 29 HIS HB3 1 30 LEU HB3 4.684 . 7.427 5.901 5.822 6.128 . 0 0 "[ . 1]" 1
161 1 29 HIS HB2 1 30 LEU H 4.407 . 6.835 3.874 3.820 3.997 . 0 0 "[ . 1]" 1
162 1 30 LEU HG 1 45 TYR QD 3.929 . 5.859 3.979 3.268 5.319 . 0 0 "[ . 1]" 1
163 1 30 LEU HB2 1 30 LEU HG 2.343 . 3.029 2.356 2.318 2.396 . 0 0 "[ . 1]" 1
164 1 35 LYS HA 1 35 LYS HB3 2.616 . 3.471 2.512 2.351 2.682 . 0 0 "[ . 1]" 1
165 1 21 ARG HB3 1 21 ARG HG2 2.712 . 3.631 2.429 2.360 2.514 . 0 0 "[ . 1]" 1
166 1 21 ARG HB3 1 21 ARG HG3 2.719 . 3.643 2.956 2.473 3.015 . 0 0 "[ . 1]" 1
167 1 31 VAL QG 1 38 PRO QG 3.736 . 5.481 2.339 1.921 3.365 0.070 6 0 "[ . 1]" 1
168 1 28 ARG H 1 28 ARG HG3 3.980 . 5.961 2.792 2.328 3.543 . 0 0 "[ . 1]" 1
169 1 14 LEU HG 1 45 TYR HA 3.016 . 4.153 2.982 2.218 4.207 0.054 1 0 "[ . 1]" 1
170 1 39 LEU HA 1 39 LEU HG 3.430 . 4.901 3.463 2.688 3.708 . 0 0 "[ . 1]" 1
171 1 18 LEU HA 1 18 LEU HG 3.119 . 4.335 3.134 3.074 3.175 . 0 0 "[ . 1]" 1
172 1 26 LEU HA 1 26 LEU HG 3.248 . 4.567 3.133 3.014 3.768 . 0 0 "[ . 1]" 1
173 1 14 LEU QB 1 14 LEU HG 2.250 . 2.883 2.315 2.144 2.388 . 0 0 "[ . 1]" 1
174 1 39 LEU MD2 1 39 LEU HG 2.254 . 2.889 2.126 2.122 2.130 . 0 0 "[ . 1]" 1
175 1 26 LEU HB3 1 26 LEU HG 2.609 . 3.460 2.552 2.482 2.587 . 0 0 "[ . 1]" 1
176 1 14 LEU QD 1 46 GLN QG 3.386 . 4.034 2.980 1.790 3.589 0.163 10 0 "[ . 1]" 1
177 1 14 LEU QD 1 46 GLN HB3 3.284 . 3.736 2.699 1.900 3.832 0.096 10 0 "[ . 1]" 1
178 1 14 LEU QB 1 14 LEU QD 2.493 . 3.270 1.970 1.932 2.049 . 0 0 "[ . 1]" 1
179 1 30 LEU HA 1 30 LEU QD 2.262 . 2.901 1.895 1.866 1.909 . 0 0 "[ . 1]" 1
180 1 18 LEU MD1 1 18 LEU HG 2.382 . 3.091 2.125 2.123 2.127 . 0 0 "[ . 1]" 1
181 1 23 LYS HB2 1 23 LYS HG2 2.955 . 4.047 2.898 2.431 3.012 . 0 0 "[ . 1]" 1
182 1 30 LEU QD 1 36 VAL QG 2.599 . 3.443 2.174 1.774 2.452 . 0 0 "[ . 1]" 1
183 1 30 LEU HB2 1 30 LEU QD 2.528 . 3.327 2.426 2.365 2.467 . 0 0 "[ . 1]" 1
184 1 18 LEU HB2 1 18 LEU MD1 2.433 . 3.173 2.373 2.336 2.416 . 0 0 "[ . 1]" 1
185 1 30 LEU QD 1 30 LEU HG 1.892 . 2.339 1.894 1.885 1.897 . 0 0 "[ . 1]" 1
186 1 26 LEU H 1 26 LEU QD 4.010 . 5.723 3.711 3.636 3.743 . 0 0 "[ . 1]" 1
187 1 11 TYR HB3 1 26 LEU QD 2.637 . 3.506 2.025 1.762 2.547 0.114 6 0 "[ . 1]" 1
188 1 26 LEU QD 1 41 ILE HB 3.220 . 4.516 3.516 3.138 3.760 . 0 0 "[ . 1]" 1
189 1 26 LEU HB3 1 26 LEU QD 2.580 . 3.412 2.187 2.141 2.269 . 0 0 "[ . 1]" 1
190 1 26 LEU QD 1 27 ILE HG12 3.677 . 5.367 3.590 2.972 3.907 . 0 0 "[ . 1]" 1
191 1 23 LYS QD 1 26 LEU QD 3.048 . 4.210 3.553 1.969 4.194 . 0 0 "[ . 1]" 1
192 1 26 LEU MD1 1 26 LEU MD2 1.969 . 2.453 2.096 2.086 2.113 . 0 0 "[ . 1]" 1
193 1 18 LEU MD2 1 18 LEU HG 1.937 . 2.406 2.129 2.125 2.133 . 0 0 "[ . 1]" 1
194 1 26 LEU HA 1 26 LEU QD 2.537 . 3.342 2.219 2.059 2.329 . 0 0 "[ . 1]" 1
195 1 26 LEU QD 1 30 LEU HG 2.289 . 2.944 2.746 2.085 2.872 . 0 0 "[ . 1]" 1
196 1 39 LEU H 1 39 LEU MD1 2.639 . 3.510 3.456 2.255 3.741 0.231 7 0 "[ . 1]" 1
197 1 10 VAL QG 1 19 THR MG . 2.265 2.637 2.212 1.881 2.614 0.384 3 0 "[ . 1]" 1
198 1 19 THR MG 1 20 PHE QD 3.773 . 5.552 4.847 4.338 5.316 . 0 0 "[ . 1]" 1
199 1 12 GLN HA 1 19 THR MG 3.200 . 4.480 2.904 2.532 3.190 . 0 0 "[ . 1]" 1
200 1 18 LEU HA 1 19 THR MG 3.771 . 5.548 4.578 3.749 5.252 . 0 0 "[ . 1]" 1
201 1 22 THR MG 1 25 GLN QG 4.354 . 6.724 3.612 1.970 4.409 0.014 9 0 "[ . 1]" 1
202 1 12 GLN HB3 1 19 THR MG 2.442 . 3.187 2.123 1.656 3.827 0.640 2 1 "[ + . 1]" 1
203 1 21 ARG HB2 1 22 THR MG 3.299 . 4.659 3.625 2.574 4.971 0.312 3 0 "[ . 1]" 1
204 1 10 VAL QG 1 21 ARG HG2 3.699 . 5.409 2.887 1.722 4.363 0.267 4 0 "[ . 1]" 1
205 1 10 VAL HB 1 10 VAL QG 2.102 . 2.654 1.894 1.888 1.900 . 0 0 "[ . 1]" 1
206 1 36 VAL QG 1 44 TYR HB2 3.177 . 4.438 2.377 2.117 2.659 . 0 0 "[ . 1]" 1
207 1 34 GLU HB3 1 36 VAL QG 2.762 . 3.716 2.852 2.488 3.138 . 0 0 "[ . 1]" 1
208 1 36 VAL QG 1 44 TYR QD 3.290 . 4.643 2.229 2.076 2.586 . 0 0 "[ . 1]" 1
209 1 36 VAL QG 1 44 TYR HB3 3.477 . 4.988 2.804 2.446 3.260 . 0 0 "[ . 1]" 1
210 1 35 LYS HG2 1 36 VAL QG 2.798 . 3.776 3.927 3.124 4.684 0.908 10 2 "[ - . +]" 1
211 1 31 VAL HA 1 31 VAL QG 2.361 . 2.731 2.137 2.120 2.215 . 0 0 "[ . 1]" 1
212 1 31 VAL HB 1 31 VAL QG 1.960 . 2.384 1.896 1.888 1.898 . 0 0 "[ . 1]" 1
213 1 34 GLU HB2 1 36 VAL QG 3.675 . 5.363 2.011 1.633 2.413 0.354 10 0 "[ . 1]" 1
214 1 36 VAL HB 1 36 VAL QG 2.063 . 2.595 1.895 1.888 1.897 . 0 0 "[ . 1]" 1
215 1 10 VAL QG 1 50 VAL QG 1.894 . 2.343 2.167 1.859 2.343 . 0 0 "[ . 1]" 1
216 1 10 VAL MG1 1 10 VAL MG2 1.842 . 2.266 2.080 2.070 2.086 . 0 0 "[ . 1]" 1
217 1 41 ILE HA 1 41 ILE MG 2.444 . 3.191 2.282 2.238 2.324 . 0 0 "[ . 1]" 1
218 1 41 ILE MG 1 45 TYR QB 3.383 . 4.814 4.327 3.427 4.707 . 0 0 "[ . 1]" 1
219 1 26 LEU QD 1 41 ILE MG 3.027 . 4.172 3.871 3.463 4.032 . 0 0 "[ . 1]" 1
220 1 27 ILE MG 1 28 ARG H 3.481 . 4.995 3.372 3.316 3.514 . 0 0 "[ . 1]" 1
221 1 27 ILE MG 1 28 ARG HA 3.239 . 4.550 3.372 3.227 3.650 . 0 0 "[ . 1]" 1
222 1 24 LYS HA 1 27 ILE MG 3.986 . 5.972 4.441 4.254 4.800 . 0 0 "[ . 1]" 1
223 1 27 ILE HA 1 27 ILE MG 2.455 . 3.208 2.423 2.327 2.467 . 0 0 "[ . 1]" 1
224 1 7 MET QB 1 7 MET ME 1.781 . 2.177 1.959 1.882 2.049 . 0 0 "[ . 1]" 1
225 1 27 ILE HA 1 41 ILE MD 3.460 . 4.956 3.598 2.829 4.089 . 0 0 "[ . 1]" 1
226 1 41 ILE HB 1 41 ILE MD 2.334 . 3.015 2.435 2.411 2.473 . 0 0 "[ . 1]" 1
227 1 41 ILE MD 1 41 ILE HG12 2.115 . 2.674 2.119 2.117 2.123 . 0 0 "[ . 1]" 1
228 1 27 ILE HG12 1 41 ILE MD 2.434 . 3.174 2.506 1.964 4.095 0.921 3 1 "[ + . 1]" 1
229 1 41 ILE MD 1 41 ILE HG13 2.102 . 2.655 2.122 2.119 2.124 . 0 0 "[ . 1]" 1
230 1 27 ILE MD 1 41 ILE MD 2.336 . 3.018 2.851 1.764 3.076 0.058 9 0 "[ . 1]" 1
231 1 26 LEU QD 1 41 ILE MD 2.910 . 3.969 2.892 2.408 3.383 . 0 0 "[ . 1]" 1
232 1 27 ILE HB 1 27 ILE MD 2.426 . 3.162 2.523 2.427 3.208 0.046 3 0 "[ . 1]" 1
233 1 27 ILE MD 1 27 ILE HG12 1.975 . 2.462 2.117 2.111 2.120 . 0 0 "[ . 1]" 1
234 1 15 ARG HA 1 15 ARG HD2 3.290 . 4.643 2.752 2.240 3.932 . 0 0 "[ . 1]" 1
235 1 37 ASN HB3 1 40 SER HB2 2.948 . 4.034 3.692 2.444 4.962 0.928 2 2 "[-+ . 1]" 1
236 1 36 VAL QG 1 40 SER HB2 3.304 . 4.668 2.893 2.221 4.916 0.248 3 0 "[ . 1]" 1
237 1 40 SER HB2 1 41 ILE H 3.777 . 5.560 3.840 3.453 4.464 . 0 0 "[ . 1]" 1
238 1 40 SER HB2 1 44 TYR QE 3.983 . 5.966 3.613 2.830 4.103 . 0 0 "[ . 1]" 1
239 1 24 LYS HA 1 24 LYS HB3 2.383 . 3.093 2.663 2.450 3.023 . 0 0 "[ . 1]" 1
240 1 24 LYS HA 1 24 LYS HG3 3.063 . 4.236 2.941 2.473 3.709 . 0 0 "[ . 1]" 1
241 1 24 LYS HA 1 24 LYS HG2 3.305 . 4.671 2.760 2.375 3.145 . 0 0 "[ . 1]" 1
242 1 24 LYS HA 1 27 ILE MD 2.969 . 4.071 3.283 2.882 4.147 0.076 3 0 "[ . 1]" 1
243 1 30 LEU HA 1 30 LEU HB3 2.692 . 3.598 2.669 2.596 2.689 . 0 0 "[ . 1]" 1
244 1 23 LYS HA 1 23 LYS HG3 2.992 . 4.111 2.794 2.438 3.702 . 0 0 "[ . 1]" 1
245 1 23 LYS HA 1 26 LEU QD 3.172 . 4.430 3.071 2.741 3.891 . 0 0 "[ . 1]" 1
246 1 30 LEU HA 1 34 GLU HB3 3.679 . 5.370 3.854 3.549 4.177 . 0 0 "[ . 1]" 1
247 1 27 ILE HB 1 27 ILE MG 1.957 . 2.436 2.130 2.123 2.134 . 0 0 "[ . 1]" 1
248 1 41 ILE HB 1 41 ILE MG 2.092 . 2.639 2.121 2.116 2.125 . 0 0 "[ . 1]" 1
249 1 41 ILE HG12 1 41 ILE MG 2.500 . 3.281 2.414 2.391 2.443 . 0 0 "[ . 1]" 1
250 1 41 ILE HG13 1 41 ILE MG 2.819 . 3.812 3.208 3.206 3.213 . 0 0 "[ . 1]" 1
251 1 30 LEU HG 1 44 TYR HB3 3.858 . 5.718 5.532 5.233 5.727 0.009 3 0 "[ . 1]" 1
252 1 20 PHE HB3 1 20 PHE QD 3.110 . 4.319 2.429 2.397 2.490 . 0 0 "[ . 1]" 1
253 1 20 PHE HB3 1 25 GLN HB2 2.657 . 3.539 2.129 1.737 2.657 0.038 10 0 "[ . 1]" 1
254 1 20 PHE HB3 1 26 LEU HB2 3.967 . 5.934 4.154 3.841 4.379 . 0 0 "[ . 1]" 1
255 1 44 TYR HB2 1 44 TYR QD 3.222 . 4.519 2.404 2.366 2.442 . 0 0 "[ . 1]" 1
256 1 30 LEU QD 1 44 TYR HB2 2.815 . 3.806 2.204 2.096 2.291 . 0 0 "[ . 1]" 1
257 1 30 LEU HG 1 44 TYR HB2 3.194 . 4.469 4.490 4.375 4.634 0.165 1 0 "[ . 1]" 1
258 1 11 TYR HB2 1 26 LEU HB3 4.440 . 6.904 3.968 3.544 4.352 . 0 0 "[ . 1]" 1
259 1 26 LEU HB3 1 27 ILE H 2.781 . 3.748 2.331 2.078 2.408 . 0 0 "[ . 1]" 1
260 1 11 TYR HB3 1 11 TYR QD 3.287 . 4.638 2.463 2.357 2.651 . 0 0 "[ . 1]" 1
261 1 11 TYR HB2 1 26 LEU HB2 2.950 . 4.038 2.579 2.330 3.041 . 0 0 "[ . 1]" 1
262 1 30 LEU QD 1 34 GLU HG3 2.773 . 3.734 1.822 1.736 1.920 0.076 1 0 "[ . 1]" 1
263 1 34 GLU HB3 1 34 GLU HG3 2.696 . 3.605 2.505 2.470 2.579 . 0 0 "[ . 1]" 1
264 1 30 LEU HA 1 34 GLU HG3 3.534 . 5.095 1.885 1.852 1.920 0.121 2 0 "[ . 1]" 1
265 1 12 GLN HA 1 12 GLN HB3 2.878 . 3.913 2.471 2.366 2.658 . 0 0 "[ . 1]" 1
266 1 27 ILE HG12 1 27 ILE MG 2.306 . 2.971 2.477 2.374 3.162 0.191 3 0 "[ . 1]" 1
267 1 23 LYS HB3 1 23 LYS HG3 2.947 . 4.033 2.900 2.445 3.012 . 0 0 "[ . 1]" 1
268 1 35 LYS HA 1 35 LYS HG2 3.347 . 4.747 3.848 3.648 4.064 . 0 0 "[ . 1]" 1
269 1 34 GLU HB2 1 34 GLU HG2 2.660 . 3.544 2.514 2.479 2.594 . 0 0 "[ . 1]" 1
270 1 11 TYR HB3 1 20 PHE QD 4.679 . 7.416 4.111 3.666 4.688 . 0 0 "[ . 1]" 1
271 1 30 LEU HG 1 45 TYR QB 3.044 . 4.202 2.882 2.642 3.549 . 0 0 "[ . 1]" 1
272 1 50 VAL QG 1 51 SER QB 4.265 . 6.539 4.101 3.238 4.648 . 0 0 "[ . 1]" 1
273 1 26 LEU HA 1 30 LEU H 3.495 . 5.022 3.908 3.798 4.011 . 0 0 "[ . 1]" 1
274 1 34 GLU HA 1 34 GLU HB3 2.610 . 3.462 2.280 2.229 2.322 . 0 0 "[ . 1]" 1
275 1 11 TYR HB3 1 26 LEU HB2 3.421 . 4.884 3.643 3.154 4.501 . 0 0 "[ . 1]" 1
276 1 38 PRO HB3 1 38 PRO HD3 3.940 . 5.880 3.713 2.930 4.050 . 0 0 "[ . 1]" 1
277 1 9 ARG HB2 1 9 ARG QD 3.159 . 4.406 2.839 2.378 3.552 . 0 0 "[ . 1]" 1
278 1 41 ILE HB 1 41 ILE HG13 2.706 . 3.621 2.466 2.441 2.480 . 0 0 "[ . 1]" 1
279 1 31 VAL QG 1 38 PRO HB3 3.154 . 4.397 3.343 2.301 3.946 . 0 0 "[ . 1]" 1
280 1 14 LEU QD 1 46 GLN HB2 3.044 . 4.202 2.071 1.666 2.787 0.220 9 0 "[ . 1]" 1
281 1 38 PRO HD2 1 38 PRO QG 2.546 . 3.356 2.219 2.184 2.242 . 0 0 "[ . 1]" 1
282 1 11 TYR HB3 1 45 TYR QD 4.642 . 7.335 2.530 2.085 3.027 . 0 0 "[ . 1]" 1
283 1 41 ILE MD 1 45 TYR QD 5.455 . 9.175 3.483 3.132 3.815 . 0 0 "[ . 1]" 1
284 1 26 LEU QD 1 45 TYR QD 4.563 . 5.721 2.536 2.300 2.655 . 0 0 "[ . 1]" 1
285 1 44 TYR HA 1 44 TYR QD 4.401 . 6.822 2.983 2.802 3.108 . 0 0 "[ . 1]" 1
286 1 30 LEU HG 1 44 TYR QD 4.671 . 7.398 5.883 5.728 6.196 . 0 0 "[ . 1]" 1
287 1 11 TYR HA 1 11 TYR QD 4.327 . 6.667 2.897 2.468 3.116 . 0 0 "[ . 1]" 1
288 1 10 VAL HA 1 11 TYR QD 5.263 . 8.726 3.694 3.228 4.344 . 0 0 "[ . 1]" 1
289 1 11 TYR QD 1 47 SER HB3 4.762 . 7.596 3.333 2.096 4.552 . 0 0 "[ . 1]" 1
290 1 11 TYR QD 1 47 SER HB2 6.478 . 11.724 3.562 2.350 4.565 . 0 0 "[ . 1]" 1
291 1 11 TYR HB2 1 11 TYR QD 3.209 . 4.496 2.356 2.278 2.450 . 0 0 "[ . 1]" 1
292 1 11 TYR QD 1 26 LEU HB2 4.837 . 7.762 3.265 2.772 3.803 . 0 0 "[ . 1]" 1
293 1 11 TYR QD 1 26 LEU QD 5.000 . 8.125 2.893 2.312 3.576 . 0 0 "[ . 1]" 1
294 1 20 PHE HA 1 20 PHE QD 5.154 . 8.475 2.917 2.719 3.048 . 0 0 "[ . 1]" 1
295 1 20 PHE QD 1 25 GLN QG 5.989 . 10.473 3.954 3.548 4.504 . 0 0 "[ . 1]" 1
296 1 20 PHE QD 1 25 GLN HB3 4.101 . 6.204 2.501 2.123 3.291 . 0 0 "[ . 1]" 1
297 1 20 PHE QD 1 26 LEU HB2 4.298 . 6.607 2.701 2.316 3.003 . 0 0 "[ . 1]" 1
298 1 20 PHE QD 1 26 LEU QD 3.811 . 5.626 2.202 2.032 2.438 . 0 0 "[ . 1]" 1
299 1 10 VAL QG 1 48 PHE QD 4.517 . 7.067 2.928 2.056 5.263 . 0 0 "[ . 1]" 1
300 1 18 LEU MD1 1 20 PHE QE 4.885 . 7.868 3.516 3.359 3.659 . 0 0 "[ . 1]" 1
301 1 20 PHE QE 1 26 LEU HA 4.115 . 6.232 2.978 2.720 3.126 . 0 0 "[ . 1]" 1
302 1 20 PHE QE 1 26 LEU QD 4.766 . 7.606 2.347 2.174 2.539 . 0 0 "[ . 1]" 1
303 1 29 HIS HD2 1 34 GLU HB3 4.451 . 6.927 6.351 6.196 6.601 . 0 0 "[ . 1]" 1
304 1 29 HIS HD2 1 30 LEU QD 2.753 . 3.700 2.876 2.639 3.713 0.013 1 0 "[ . 1]" 1
305 1 29 HIS HD2 1 30 LEU HG 6.137 . 10.845 5.633 4.505 5.890 . 0 0 "[ . 1]" 1
306 1 26 LEU QD 1 29 HIS HD2 5.183 . 8.540 3.961 3.656 4.331 . 0 0 "[ . 1]" 1
307 1 45 TYR QE 1 47 SER HB2 4.309 . 6.630 3.924 2.719 4.712 . 0 0 "[ . 1]" 1
308 1 42 ASP HB3 1 45 TYR QE 4.237 . 6.481 4.390 3.356 5.114 . 0 0 "[ . 1]" 1
309 1 42 ASP HB2 1 45 TYR QE 5.407 . 9.061 4.034 3.130 5.556 . 0 0 "[ . 1]" 1
310 1 41 ILE HG12 1 45 TYR QE 4.359 . 6.734 4.193 3.683 4.628 . 0 0 "[ . 1]" 1
311 1 36 VAL HB 1 44 TYR QE 4.887 . 7.873 5.404 3.534 5.785 . 0 0 "[ . 1]" 1
312 1 41 ILE MG 1 45 TYR QE 3.547 . 5.120 4.757 3.909 5.160 0.040 7 0 "[ . 1]" 1
313 1 41 ILE MD 1 45 TYR QE 3.238 . 4.548 3.079 2.205 3.565 . 0 0 "[ . 1]" 1
314 1 11 TYR QE 1 22 THR HA 4.345 . 6.705 2.948 2.277 3.921 . 0 0 "[ . 1]" 1
315 1 11 TYR QE 1 22 THR HB 6.277 . 11.203 5.168 4.599 6.183 . 0 0 "[ . 1]" 1
316 1 9 ARG QD 1 11 TYR QE 5.895 . 10.239 4.390 2.728 6.308 . 0 0 "[ . 1]" 1
317 1 11 TYR QE 1 22 THR MG 4.999 . 8.123 4.714 4.093 5.395 . 0 0 "[ . 1]" 1
318 1 11 TYR QE 1 23 LYS HB2 4.541 . 7.118 3.649 2.375 4.842 . 0 0 "[ . 1]" 1
319 1 36 VAL QG 1 44 TYR QE 3.368 . 4.786 2.850 2.618 3.029 . 0 0 "[ . 1]" 1
320 1 14 LEU H 1 44 TYR HB2 4.378 . 6.773 4.750 4.506 5.104 . 0 0 "[ . 1]" 1
321 1 14 LEU H 1 46 GLN H 4.182 . 6.368 4.328 4.024 4.625 . 0 0 "[ . 1]" 1
322 1 14 LEU H 1 45 TYR HA 3.138 . 4.369 2.839 2.424 3.064 . 0 0 "[ . 1]" 1
323 1 13 CYS HA 1 14 LEU H 2.276 . 2.923 2.213 2.149 2.253 . 0 0 "[ . 1]" 1
324 1 14 LEU H 1 14 LEU HA 2.974 . 4.079 2.862 2.832 2.879 . 0 0 "[ . 1]" 1
325 1 13 CYS HB3 1 14 LEU H 4.252 . 6.512 4.371 4.256 4.465 . 0 0 "[ . 1]" 1
326 1 14 LEU H 1 14 LEU QB 2.776 . 3.739 2.367 2.186 2.470 . 0 0 "[ . 1]" 1
327 1 14 LEU H 1 14 LEU HG 2.583 . 3.417 2.657 2.285 3.620 0.203 9 0 "[ . 1]" 1
328 1 14 LEU H 1 30 LEU QD 3.426 . 4.893 3.548 3.280 3.749 . 0 0 "[ . 1]" 1
329 1 14 LEU H 1 45 TYR QB 3.988 . 5.976 4.209 3.740 4.483 . 0 0 "[ . 1]" 1
330 1 13 CYS H 1 17 GLY H 3.848 . 5.699 4.310 4.068 4.627 . 0 0 "[ . 1]" 1
331 1 13 CYS H 1 20 PHE QE 4.544 . 7.125 3.096 2.847 3.351 . 0 0 "[ . 1]" 1
332 1 12 GLN HA 1 13 CYS H 2.283 . 2.935 2.172 2.138 2.248 . 0 0 "[ . 1]" 1
333 1 13 CYS H 1 19 THR HA 3.519 . 5.067 3.773 3.458 4.021 . 0 0 "[ . 1]" 1
334 1 13 CYS H 1 13 CYS HA 2.990 . 4.108 2.878 2.832 2.901 . 0 0 "[ . 1]" 1
335 1 13 CYS H 1 13 CYS HB3 2.459 . 3.215 2.414 2.328 2.536 . 0 0 "[ . 1]" 1
336 1 12 GLN HB3 1 13 CYS H 3.820 . 5.644 3.956 3.273 4.194 . 0 0 "[ . 1]" 1
337 1 12 GLN HB2 1 13 CYS H 2.880 . 3.917 3.288 2.815 4.403 0.486 2 0 "[ . 1]" 1
338 1 13 CYS H 1 18 LEU HB2 3.957 . 5.914 3.568 3.392 3.737 . 0 0 "[ . 1]" 1
339 1 13 CYS H 1 19 THR MG 4.012 . 6.024 4.606 4.439 4.784 . 0 0 "[ . 1]" 1
340 1 13 CYS H 1 18 LEU HB3 4.493 . 7.016 4.694 4.499 4.884 . 0 0 "[ . 1]" 1
341 1 13 CYS H 1 15 ARG H 4.057 . 6.114 4.780 4.621 4.890 . 0 0 "[ . 1]" 1
342 1 13 CYS H 1 19 THR H 4.842 . 7.773 4.995 4.825 5.205 . 0 0 "[ . 1]" 1
343 1 13 CYS H 1 20 PHE QD 4.734 . 7.536 4.279 4.056 4.475 . 0 0 "[ . 1]" 1
344 1 13 CYS H 1 19 THR HB 5.258 . 8.713 6.416 6.188 6.610 . 0 0 "[ . 1]" 1
345 1 13 CYS H 1 17 GLY HA2 3.874 . 5.750 4.282 4.101 4.479 . 0 0 "[ . 1]" 1
346 1 13 CYS H 1 26 LEU QD 3.560 . 5.144 3.661 3.360 4.007 . 0 0 "[ . 1]" 1
347 1 13 CYS HA 1 18 LEU H 3.979 . 5.958 5.262 4.914 5.658 . 0 0 "[ . 1]" 1
348 1 15 ARG QG 1 18 LEU H 3.648 . 5.312 5.590 5.476 5.701 0.389 6 0 "[ . 1]" 1
349 1 18 LEU H 1 19 THR H 3.962 . 5.924 4.533 4.499 4.574 . 0 0 "[ . 1]" 1
350 1 18 LEU H 1 20 PHE QE 4.839 . 7.766 4.965 4.762 5.167 . 0 0 "[ . 1]" 1
351 1 16 CYS HA 1 18 LEU H 4.990 . 8.103 4.510 4.285 4.711 . 0 0 "[ . 1]" 1
352 1 16 CYS HB2 1 18 LEU H 5.126 . 8.410 2.615 2.315 2.918 . 0 0 "[ . 1]" 1
353 1 13 CYS H 1 18 LEU H 3.280 . 4.625 3.252 2.926 3.640 . 0 0 "[ . 1]" 1
354 1 17 GLY H 1 18 LEU H 2.337 . 3.020 2.459 2.374 2.527 . 0 0 "[ . 1]" 1
355 1 17 GLY HA3 1 18 LEU H 3.446 . 4.930 3.429 3.299 3.520 . 0 0 "[ . 1]" 1
356 1 18 LEU H 1 18 LEU HA 2.457 . 3.212 2.888 2.837 2.922 . 0 0 "[ . 1]" 1
357 1 17 GLY HA2 1 18 LEU H 3.338 . 4.731 3.074 2.944 3.245 . 0 0 "[ . 1]" 1
358 1 13 CYS HB2 1 18 LEU H 3.338 . 6.000 4.815 4.514 5.098 . 0 0 "[ . 1]" 1
359 1 16 CYS HB3 1 18 LEU H 3.558 . 5.140 4.178 3.838 4.520 . 0 0 "[ . 1]" 1
360 1 13 CYS HB3 1 18 LEU H 3.147 . 4.385 4.116 3.770 4.407 0.022 5 0 "[ . 1]" 1
361 1 18 LEU H 1 18 LEU HG 2.302 . 2.964 2.542 2.300 2.799 . 0 0 "[ . 1]" 1
362 1 18 LEU H 1 18 LEU HB2 2.131 . 2.699 2.457 2.421 2.507 . 0 0 "[ . 1]" 1
363 1 18 LEU H 1 18 LEU HB3 3.221 . 4.518 3.626 3.605 3.648 . 0 0 "[ . 1]" 1
364 1 36 VAL HA 1 37 ASN H 2.503 . 3.286 2.148 2.091 2.190 . 0 0 "[ . 1]" 1
365 1 37 ASN H 1 37 ASN HB3 2.393 . 3.109 3.043 2.424 3.600 0.491 8 0 "[ . 1]" 1
366 1 36 VAL HB 1 37 ASN H 3.440 . 4.920 4.078 2.877 4.372 . 0 0 "[ . 1]" 1
367 1 36 VAL QG 1 37 ASN H 3.556 . 4.525 2.718 2.394 3.364 . 0 0 "[ . 1]" 1
368 1 12 GLN H 1 45 TYR QD 4.242 . 6.492 3.781 3.326 4.424 . 0 0 "[ . 1]" 1
369 1 12 GLN H 1 45 TYR QB 4.122 . 6.246 4.198 3.861 4.788 . 0 0 "[ . 1]" 1
370 1 12 GLN H 1 13 CYS HB3 4.583 . 7.209 6.259 6.130 6.407 . 0 0 "[ . 1]" 1
371 1 12 GLN H 1 13 CYS H 4.229 . 6.464 4.454 4.424 4.533 . 0 0 "[ . 1]" 1
372 1 12 GLN H 1 46 GLN H 3.298 . 4.657 3.000 2.804 3.330 . 0 0 "[ . 1]" 1
373 1 11 TYR H 1 12 GLN H 4.303 . 6.618 4.298 4.180 4.410 . 0 0 "[ . 1]" 1
374 1 12 GLN H 1 20 PHE QD 4.890 . 7.879 5.112 4.880 5.422 . 0 0 "[ . 1]" 1
375 1 12 GLN H 1 20 PHE QE 4.402 . 6.824 5.919 5.596 6.204 . 0 0 "[ . 1]" 1
376 1 11 TYR HA 1 12 GLN H 2.434 . 3.175 2.185 2.161 2.257 . 0 0 "[ . 1]" 1
377 1 11 TYR HB3 1 12 GLN H 3.353 . 4.758 3.486 3.239 3.610 . 0 0 "[ . 1]" 1
378 1 12 GLN H 1 12 GLN HG3 2.916 . 3.979 3.074 2.358 3.450 . 0 0 "[ . 1]" 1
379 1 12 GLN H 1 12 GLN HB2 4.191 . 6.387 3.500 2.261 3.802 . 0 0 "[ . 1]" 1
380 1 12 GLN H 1 12 GLN HG2 2.842 . 3.851 2.539 2.117 4.081 0.230 2 0 "[ . 1]" 1
381 1 12 GLN H 1 19 THR MG 4.168 . 6.340 3.481 2.864 4.191 . 0 0 "[ . 1]" 1
382 1 12 GLN H 1 26 LEU QD 3.891 . 5.783 3.808 3.526 4.090 . 0 0 "[ . 1]" 1
383 1 8 GLU HA 1 9 ARG H 2.258 . 2.895 2.283 2.138 2.485 . 0 0 "[ . 1]" 1
384 1 9 ARG H 1 9 ARG QD 3.459 . 4.955 4.039 1.813 4.863 0.150 2 0 "[ . 1]" 1
385 1 8 GLU QG 1 9 ARG H 3.936 . 5.872 3.827 2.451 4.865 . 0 0 "[ . 1]" 1
386 1 8 GLU HB3 1 9 ARG H 3.762 . 5.531 3.424 2.340 3.956 . 0 0 "[ . 1]" 1
387 1 8 GLU HB2 1 9 ARG H 3.591 . 5.203 3.682 2.400 4.346 . 0 0 "[ . 1]" 1
388 1 9 ARG H 1 9 ARG HB3 2.622 . 3.481 3.359 2.410 3.816 0.335 7 0 "[ . 1]" 1
389 1 9 ARG H 1 9 ARG HG3 3.815 . 5.634 3.390 2.502 4.596 . 0 0 "[ . 1]" 1
390 1 9 ARG H 1 9 ARG HG2 3.471 . 4.977 3.887 3.192 4.487 . 0 0 "[ . 1]" 1
391 1 9 ARG H 1 50 VAL QG 4.270 . 6.549 4.579 3.775 5.055 . 0 0 "[ . 1]" 1
392 1 26 LEU H 1 27 ILE H 2.533 . 3.335 2.663 2.536 2.733 . 0 0 "[ . 1]" 1
393 1 25 GLN H 1 26 LEU H 2.457 . 3.212 2.553 2.458 2.629 . 0 0 "[ . 1]" 1
394 1 29 HIS HD2 1 30 LEU H 3.853 . 5.708 4.028 3.848 4.182 . 0 0 "[ . 1]" 1
395 1 20 PHE HA 1 26 LEU H 4.465 . 6.957 6.082 5.827 6.286 . 0 0 "[ . 1]" 1
396 1 25 GLN HA 1 26 LEU H 3.315 . 4.689 3.482 3.437 3.499 . 0 0 "[ . 1]" 1
397 1 24 LYS HA 1 26 LEU H 3.936 . 5.873 4.183 3.850 4.323 . 0 0 "[ . 1]" 1
398 1 20 PHE HB3 1 26 LEU H 3.524 . 5.076 3.808 3.485 4.114 . 0 0 "[ . 1]" 1
399 1 26 LEU H 1 26 LEU HA 2.602 . 3.448 2.827 2.797 2.865 . 0 0 "[ . 1]" 1
400 1 20 PHE HB2 1 26 LEU H 3.353 . 4.758 3.571 3.315 3.854 . 0 0 "[ . 1]" 1
401 1 25 GLN QG 1 26 LEU H 4.201 . 6.407 4.157 3.963 4.682 . 0 0 "[ . 1]" 1
402 1 25 GLN HB2 1 26 LEU H 2.540 . 3.346 2.812 2.692 3.024 . 0 0 "[ . 1]" 1
403 1 26 LEU H 1 26 LEU HB3 2.210 . 2.821 2.373 2.321 2.449 . 0 0 "[ . 1]" 1
404 1 26 LEU H 1 26 LEU HB2 2.609 . 3.460 2.604 2.500 2.696 . 0 0 "[ . 1]" 1
405 1 26 LEU H 1 27 ILE HG13 4.124 . 6.250 4.504 4.091 6.038 . 0 0 "[ . 1]" 1
406 1 30 LEU H 1 31 VAL H 2.556 . 3.373 2.952 2.888 3.027 . 0 0 "[ . 1]" 1
407 1 29 HIS HA 1 30 LEU H 3.554 . 5.133 3.565 3.543 3.585 . 0 0 "[ . 1]" 1
408 1 30 LEU H 1 30 LEU HA 2.785 . 3.755 2.740 2.726 2.758 . 0 0 "[ . 1]" 1
409 1 29 HIS HB3 1 30 LEU H 2.458 . 3.213 2.501 2.443 2.653 . 0 0 "[ . 1]" 1
410 1 30 LEU H 1 34 GLU HB2 4.830 . 7.746 5.494 5.025 6.050 . 0 0 "[ . 1]" 1
411 1 30 LEU H 1 30 LEU HB2 2.092 . 2.639 2.218 2.188 2.380 . 0 0 "[ . 1]" 1
412 1 8 GLU H 1 8 GLU HB2 3.852 . 5.706 2.901 2.466 3.976 . 0 0 "[ . 1]" 1
413 1 30 LEU H 1 30 LEU QD 2.696 . 3.604 2.289 2.122 3.168 . 0 0 "[ . 1]" 1
414 1 26 LEU QD 1 30 LEU H 3.353 . 4.758 3.911 3.294 4.034 . 0 0 "[ . 1]" 1
415 1 30 LEU H 1 45 TYR QD 4.681 . 7.420 7.175 6.763 7.477 0.057 1 0 "[ . 1]" 1
416 1 8 GLU H 1 8 GLU QG 3.844 . 5.691 2.951 2.084 4.087 . 0 0 "[ . 1]" 1
417 1 10 VAL H 1 50 VAL H 4.307 . 6.626 3.849 3.499 4.362 . 0 0 "[ . 1]" 1
418 1 8 GLU HB2 1 50 VAL H 3.901 . 5.803 4.544 3.570 5.555 . 0 0 "[ . 1]" 1
419 1 49 SER HA 1 50 VAL H 2.530 . 3.330 2.147 2.110 2.196 . 0 0 "[ . 1]" 1
420 1 50 VAL H 1 50 VAL HB 3.074 . 4.255 3.316 2.597 3.781 . 0 0 "[ . 1]" 1
421 1 13 CYS HB2 1 15 ARG H 3.682 . 5.376 3.178 3.066 3.306 . 0 0 "[ . 1]" 1
422 1 8 GLU QG 1 50 VAL H 4.347 . 6.709 4.982 3.902 5.986 . 0 0 "[ . 1]" 1
423 1 14 LEU QD 1 15 ARG H 4.079 . 6.159 4.278 3.931 4.407 . 0 0 "[ . 1]" 1
424 1 14 LEU H 1 15 ARG H 2.543 . 3.352 2.796 2.693 2.896 . 0 0 "[ . 1]" 1
425 1 13 CYS HA 1 15 ARG H 3.589 . 5.199 3.754 3.696 3.840 . 0 0 "[ . 1]" 1
426 1 15 ARG H 1 30 LEU HA 4.418 . 6.857 6.848 6.663 6.980 0.123 9 0 "[ . 1]" 1
427 1 15 ARG H 1 15 ARG QB . . 2.802 2.487 2.230 2.756 . 0 0 "[ . 1]" 1
428 1 14 LEU HG 1 15 ARG H 4.135 . 6.272 5.013 4.807 5.763 . 0 0 "[ . 1]" 1
429 1 15 ARG H 1 30 LEU QD 3.767 . 5.541 4.422 4.232 4.519 . 0 0 "[ . 1]" 1
430 1 15 ARG H 1 18 LEU H 5.131 . 8.422 4.621 4.190 4.953 . 0 0 "[ . 1]" 1
431 1 27 ILE H 1 27 ILE HG13 2.129 . 2.695 2.289 1.957 3.654 0.959 3 1 "[ + . 1]" 1
432 1 27 ILE H 1 27 ILE HA 2.731 . 3.663 2.802 2.740 2.818 . 0 0 "[ . 1]" 1
433 1 26 LEU HA 1 27 ILE H 3.271 . 4.608 3.551 3.517 3.561 . 0 0 "[ . 1]" 1
434 1 27 ILE H 1 27 ILE HG12 3.235 . 4.543 3.252 2.150 3.473 . 0 0 "[ . 1]" 1
435 1 26 LEU HG 1 27 ILE H 2.895 . 3.943 3.485 3.258 4.278 0.335 5 0 "[ . 1]" 1
436 1 27 ILE H 1 27 ILE MD 2.899 . 3.950 3.486 2.472 3.665 . 0 0 "[ . 1]" 1
437 1 26 LEU QD 1 27 ILE H 3.652 . 5.320 3.428 2.694 3.610 . 0 0 "[ . 1]" 1
438 1 11 TYR H 1 19 THR HB 4.370 . 6.757 4.523 3.721 5.195 . 0 0 "[ . 1]" 1
439 1 11 TYR H 1 20 PHE H 2.814 . 3.804 2.447 2.186 2.715 . 0 0 "[ . 1]" 1
440 1 11 TYR H 1 20 PHE QE 3.523 . 6.000 6.122 6.080 6.182 0.182 1 0 "[ . 1]" 1
441 1 11 TYR H 1 11 TYR QD 3.446 . 4.930 2.767 2.214 3.244 . 0 0 "[ . 1]" 1
442 1 11 TYR H 1 19 THR HA 4.595 . 7.235 4.017 3.719 4.323 . 0 0 "[ . 1]" 1
443 1 11 TYR H 1 21 ARG HA 3.457 . 4.951 3.841 3.545 4.156 . 0 0 "[ . 1]" 1
444 1 10 VAL HA 1 11 TYR H 2.259 . 2.897 2.287 2.140 2.580 . 0 0 "[ . 1]" 1
445 1 11 TYR H 1 11 TYR HB2 2.524 . 3.320 2.733 2.546 3.013 . 0 0 "[ . 1]" 1
446 1 10 VAL HB 1 11 TYR H 2.376 . 3.082 2.706 2.138 3.147 0.065 7 0 "[ . 1]" 1
447 1 11 TYR H 1 26 LEU HB2 4.507 . 7.046 4.808 4.413 5.152 . 0 0 "[ . 1]" 1
448 1 11 TYR H 1 19 THR MG 4.039 . 6.079 3.522 2.710 4.669 . 0 0 "[ . 1]" 1
449 1 10 VAL QG 1 11 TYR H 2.938 . 4.017 3.237 3.007 3.461 . 0 0 "[ . 1]" 1
450 1 11 TYR H 1 26 LEU QD 4.542 . 7.121 4.112 3.940 4.275 . 0 0 "[ . 1]" 1
451 1 45 TYR QD 1 48 PHE H 4.709 . 7.481 5.988 5.579 6.580 . 0 0 "[ . 1]" 1
452 1 48 PHE H 1 48 PHE HB3 3.778 . 5.562 2.873 2.650 3.346 . 0 0 "[ . 1]" 1
453 1 10 VAL QG 1 48 PHE H 3.669 . 6.000 2.978 2.586 3.290 . 0 0 "[ . 1]" 1
454 1 48 PHE H 1 48 PHE QD 4.378 . 6.774 4.038 2.706 4.507 . 0 0 "[ . 1]" 1
455 1 47 SER HA 1 48 PHE H 2.675 . 3.570 2.231 2.132 2.855 . 0 0 "[ . 1]" 1
456 1 47 SER HB3 1 48 PHE H 3.538 . 5.103 3.551 1.825 4.205 0.148 4 0 "[ . 1]" 1
457 1 47 SER HB2 1 48 PHE H 3.640 . 5.296 3.801 3.023 4.251 . 0 0 "[ . 1]" 1
458 1 48 PHE H 1 48 PHE HB2 3.816 . 5.636 3.277 2.966 3.930 . 0 0 "[ . 1]" 1
459 1 10 VAL H 1 48 PHE H 3.310 . 4.679 3.322 3.034 3.684 . 0 0 "[ . 1]" 1
460 1 12 GLN HB3 1 20 PHE H 4.360 . 6.737 4.921 4.474 6.327 . 0 0 "[ . 1]" 1
461 1 10 VAL H 1 11 TYR H 3.785 . 5.576 4.490 4.415 4.534 . 0 0 "[ . 1]" 1
462 1 20 PHE H 1 20 PHE QD 3.545 . 5.116 2.740 2.542 2.963 . 0 0 "[ . 1]" 1
463 1 11 TYR QD 1 20 PHE H 5.293 . 8.795 4.167 3.673 4.633 . 0 0 "[ . 1]" 1
464 1 19 THR HA 1 20 PHE H 2.256 . 2.892 2.184 2.159 2.227 . 0 0 "[ . 1]" 1
465 1 10 VAL H 1 49 SER HA 3.291 . 4.644 3.194 2.860 3.537 . 0 0 "[ . 1]" 1
466 1 11 TYR HA 1 20 PHE H 4.435 . 6.893 4.410 4.243 4.552 . 0 0 "[ . 1]" 1
467 1 10 VAL H 1 48 PHE HA 3.762 . 5.531 4.914 4.684 5.197 . 0 0 "[ . 1]" 1
468 1 20 PHE H 1 20 PHE HA 2.950 . 4.038 2.951 2.944 2.958 . 0 0 "[ . 1]" 1
469 1 10 VAL H 1 10 VAL HA 2.882 . 3.920 2.934 2.928 2.942 . 0 0 "[ . 1]" 1
470 1 10 VAL HA 1 20 PHE H 4.892 . 7.884 4.219 3.729 5.015 . 0 0 "[ . 1]" 1
471 1 19 THR HB 1 20 PHE H 2.723 . 3.650 3.339 2.871 3.707 0.057 3 0 "[ . 1]" 1
472 1 10 VAL H 1 49 SER QB 5.256 . 8.709 5.028 4.853 5.450 . 0 0 "[ . 1]" 1
473 1 10 VAL H 1 47 SER HB3 4.500 . 7.031 5.702 4.068 6.946 . 0 0 "[ . 1]" 1
474 1 20 PHE H 1 20 PHE HB3 3.732 . 5.473 3.818 3.783 3.863 . 0 0 "[ . 1]" 1
475 1 9 ARG QD 1 10 VAL H 4.769 . 7.611 5.342 4.903 5.825 . 0 0 "[ . 1]" 1
476 1 20 PHE H 1 20 PHE HB2 2.715 . 3.637 2.814 2.709 2.878 . 0 0 "[ . 1]" 1
477 1 27 ILE HB 1 28 ARG H 2.387 . 3.099 2.601 2.464 2.659 . 0 0 "[ . 1]" 1
478 1 10 VAL HB 1 20 PHE H 3.702 . 5.415 3.370 2.649 3.791 . 0 0 "[ . 1]" 1
479 1 10 VAL H 1 10 VAL HB 3.050 . 4.213 3.698 3.580 3.758 . 0 0 "[ . 1]" 1
480 1 9 ARG HB2 1 10 VAL H 2.970 . 4.073 4.177 3.066 4.550 0.477 8 0 "[ . 1]" 1
481 1 27 ILE HG12 1 28 ARG H 4.111 . 6.224 4.890 3.983 5.031 . 0 0 "[ . 1]" 1
482 1 9 ARG HG3 1 10 VAL H 3.827 . 5.658 4.682 3.135 5.462 . 0 0 "[ . 1]" 1
483 1 9 ARG HG2 1 10 VAL H 4.600 . 7.245 4.340 3.388 5.413 . 0 0 "[ . 1]" 1
484 1 20 PHE H 1 26 LEU HB2 4.267 . 6.543 4.701 4.210 5.121 . 0 0 "[ . 1]" 1
485 1 19 THR MG 1 20 PHE H 3.348 . 4.749 3.092 2.464 3.713 . 0 0 "[ . 1]" 1
486 1 10 VAL H 1 50 VAL QG 3.338 . 4.731 3.396 2.927 3.959 . 0 0 "[ . 1]" 1
487 1 10 VAL QG 1 20 PHE H 3.388 . 4.823 3.876 3.473 4.081 . 0 0 "[ . 1]" 1
488 1 10 VAL H 1 10 VAL QG 2.857 . 3.205 1.980 1.866 2.078 . 0 0 "[ . 1]" 1
489 1 27 ILE MD 1 28 ARG H 4.042 . 6.084 4.596 4.330 4.705 . 0 0 "[ . 1]" 1
490 1 27 ILE H 1 28 ARG H 2.459 . 3.215 2.750 2.683 3.009 . 0 0 "[ . 1]" 1
491 1 26 LEU H 1 28 ARG H 3.390 . 4.827 4.129 4.060 4.238 . 0 0 "[ . 1]" 1
492 1 28 ARG H 1 28 ARG HA 2.471 . 3.234 2.789 2.754 2.816 . 0 0 "[ . 1]" 1
493 1 24 LYS HA 1 28 ARG H 3.323 . 4.704 4.000 3.882 4.373 . 0 0 "[ . 1]" 1
494 1 28 ARG H 1 28 ARG QB 2.063 . 2.595 2.405 2.289 2.552 . 0 0 "[ . 1]" 1
495 1 28 ARG H 1 31 VAL QG 3.655 . 5.325 4.517 3.791 4.706 . 0 0 "[ . 1]" 1
496 1 42 ASP H 1 44 TYR H 3.982 . 5.964 4.226 4.178 4.349 . 0 0 "[ . 1]" 1
497 1 24 LYS H 1 25 GLN H 3.906 . 5.813 2.711 2.593 2.858 . 0 0 "[ . 1]" 1
498 1 42 ASP H 1 45 TYR QE 4.090 . 6.181 3.731 3.248 4.496 . 0 0 "[ . 1]" 1
499 1 22 THR HB 1 24 LYS H 3.305 . 4.670 3.109 2.499 4.585 . 0 0 "[ . 1]" 1
500 1 41 ILE HA 1 42 ASP H 3.258 . 4.585 3.448 3.352 3.537 . 0 0 "[ . 1]" 1
501 1 42 ASP H 1 42 ASP HB2 2.447 . 3.195 2.647 2.316 3.598 0.403 10 0 "[ . 1]" 1
502 1 41 ILE HB 1 42 ASP H 3.442 . 4.923 3.846 3.474 4.095 . 0 0 "[ . 1]" 1
503 1 24 LYS H 1 24 LYS HB3 3.733 . 5.475 3.289 2.540 3.615 . 0 0 "[ . 1]" 1
504 1 24 LYS H 1 24 LYS HB2 2.861 . 3.884 2.459 2.290 2.560 . 0 0 "[ . 1]" 1
505 1 24 LYS H 1 24 LYS HG3 3.665 . 5.344 3.093 2.043 4.459 . 0 0 "[ . 1]" 1
506 1 41 ILE HG13 1 42 ASP H 2.715 . 3.636 2.510 2.006 2.932 . 0 0 "[ . 1]" 1
507 1 29 HIS H 1 30 LEU H 2.507 . 3.293 2.561 2.486 2.659 . 0 0 "[ . 1]" 1
508 1 42 ASP H 1 43 TYR H 2.652 . 3.531 2.807 2.659 2.945 . 0 0 "[ . 1]" 1
509 1 42 ASP H 1 44 TYR QD 4.873 . 7.842 4.544 4.127 4.862 . 0 0 "[ . 1]" 1
510 1 41 ILE H 1 42 ASP H 2.792 . 3.767 2.692 2.574 2.819 . 0 0 "[ . 1]" 1
511 1 29 HIS H 1 29 HIS HD2 4.788 . 7.653 4.993 4.865 5.061 . 0 0 "[ . 1]" 1
512 1 42 ASP H 1 42 ASP HA 2.675 . 3.570 2.768 2.721 2.807 . 0 0 "[ . 1]" 1
513 1 29 HIS H 1 29 HIS HA 2.708 . 3.625 2.872 2.836 2.890 . 0 0 "[ . 1]" 1
514 1 29 HIS H 1 29 HIS HB3 2.382 . 3.092 2.396 2.326 2.423 . 0 0 "[ . 1]" 1
515 1 29 HIS H 1 29 HIS HB2 2.330 . 3.009 2.713 2.607 2.830 . 0 0 "[ . 1]" 1
516 1 42 ASP H 1 42 ASP HB3 2.781 . 3.748 2.855 2.437 3.586 . 0 0 "[ . 1]" 1
517 1 25 GLN HB2 1 29 HIS H 4.428 . 6.879 6.044 5.900 6.297 . 0 0 "[ . 1]" 1
518 1 41 ILE HG12 1 42 ASP H 3.235 . 4.543 3.065 2.890 3.228 . 0 0 "[ . 1]" 1
519 1 41 ILE MG 1 42 ASP H 3.721 . 5.452 4.127 4.056 4.211 . 0 0 "[ . 1]" 1
520 1 41 ILE MD 1 42 ASP H 4.422 . 6.866 4.102 3.743 4.400 . 0 0 "[ . 1]" 1
521 1 36 VAL QG 1 42 ASP H 4.306 . 6.624 4.519 4.241 5.175 . 0 0 "[ . 1]" 1
522 1 22 THR HB 1 25 GLN H 3.456 . 4.949 3.662 2.600 4.930 . 0 0 "[ . 1]" 1
523 1 25 GLN H 1 25 GLN HA 2.663 . 3.550 2.826 2.805 2.844 . 0 0 "[ . 1]" 1
524 1 24 LYS HA 1 25 GLN H 3.374 . 4.797 3.541 3.517 3.554 . 0 0 "[ . 1]" 1
525 1 25 GLN H 1 25 GLN QG 2.489 . 3.264 2.350 2.037 3.405 0.141 8 0 "[ . 1]" 1
526 1 25 GLN H 1 25 GLN HB2 2.254 . 2.889 2.445 2.244 2.599 . 0 0 "[ . 1]" 1
527 1 24 LYS HB3 1 25 GLN H 2.972 . 4.076 3.219 2.409 3.659 . 0 0 "[ . 1]" 1
528 1 24 LYS HB2 1 25 GLN H 2.515 . 3.305 2.925 2.299 3.884 0.579 10 1 "[ . +]" 1
529 1 24 LYS HG3 1 25 GLN H 4.444 . 6.913 4.527 4.175 4.953 . 0 0 "[ . 1]" 1
530 1 45 TYR H 1 46 GLN H 4.645 . 7.342 4.440 4.393 4.521 . 0 0 "[ . 1]" 1
531 1 45 TYR QD 1 46 GLN H 4.490 . 7.011 3.089 2.734 3.464 . 0 0 "[ . 1]" 1
532 1 45 TYR HA 1 46 GLN H 2.843 . 3.854 2.225 2.151 2.298 . 0 0 "[ . 1]" 1
533 1 20 PHE HB3 1 25 GLN H 4.845 . 7.780 4.322 3.983 4.836 . 0 0 "[ . 1]" 1
534 1 45 TYR QB 1 46 GLN H 3.373 . 4.795 2.919 2.793 3.166 . 0 0 "[ . 1]" 1
535 1 14 LEU HG 1 46 GLN H 3.821 . 5.646 3.663 3.074 4.893 . 0 0 "[ . 1]" 1
536 1 14 LEU QD 1 46 GLN H 3.407 . 4.858 3.127 2.389 3.510 . 0 0 "[ . 1]" 1
537 1 46 GLN H 1 46 GLN QG 3.870 . 5.742 3.898 2.968 4.175 . 0 0 "[ . 1]" 1
538 1 46 GLN H 1 46 GLN HB3 3.172 . 4.430 2.914 2.556 3.818 . 0 0 "[ . 1]" 1
539 1 33 THR H 1 36 VAL H 4.106 . 6.213 5.282 4.996 5.628 . 0 0 "[ . 1]" 1
540 1 31 VAL H 1 33 THR H 4.321 . 6.654 4.460 4.286 4.642 . 0 0 "[ . 1]" 1
541 1 31 VAL H 1 36 VAL H 4.310 . 6.632 4.622 4.398 4.886 . 0 0 "[ . 1]" 1
542 1 34 GLU HA 1 36 VAL H 4.699 . 7.459 4.558 4.326 4.841 . 0 0 "[ . 1]" 1
543 1 29 HIS HA 1 31 VAL H 4.439 . 6.902 4.447 4.324 4.569 . 0 0 "[ . 1]" 1
544 1 31 VAL H 1 31 VAL HA 2.572 . 3.399 2.848 2.819 2.868 . 0 0 "[ . 1]" 1
545 1 30 LEU HA 1 36 VAL H 3.831 . 5.665 4.119 3.992 4.371 . 0 0 "[ . 1]" 1
546 1 27 ILE HA 1 31 VAL H 3.453 . 4.944 3.692 3.471 3.947 . 0 0 "[ . 1]" 1
547 1 34 GLU HB3 1 36 VAL H 3.512 . 5.053 4.386 3.949 4.778 . 0 0 "[ . 1]" 1
548 1 31 VAL H 1 36 VAL HB 4.391 . 6.801 4.836 4.246 6.782 . 0 0 "[ . 1]" 1
549 1 36 VAL H 1 36 VAL HB 2.288 . 2.942 2.587 2.368 3.642 0.700 3 1 "[ + . 1]" 1
550 1 30 LEU HB3 1 31 VAL H 3.282 . 4.628 3.148 3.044 3.277 . 0 0 "[ . 1]" 1
551 1 31 VAL H 1 31 VAL QG 2.230 . 2.852 2.154 1.852 2.256 . 0 0 "[ . 1]" 1
552 1 31 VAL QG 1 36 VAL H 3.670 . 5.353 4.035 3.787 4.291 . 0 0 "[ . 1]" 1
553 1 26 LEU QD 1 31 VAL H 4.265 . 6.539 5.693 4.800 5.873 . 0 0 "[ . 1]" 1
554 1 31 VAL H 1 36 VAL QG 3.855 . 5.712 4.768 3.756 5.130 . 0 0 "[ . 1]" 1
555 1 36 VAL H 1 36 VAL QG 2.748 . 3.429 2.374 1.894 2.620 . 0 0 "[ . 1]" 1
556 1 36 VAL H 1 37 ASN H 4.262 . 6.532 4.446 4.218 4.539 . 0 0 "[ . 1]" 1
557 1 41 ILE H 1 44 TYR QD 4.716 . 7.496 4.662 4.421 4.961 . 0 0 "[ . 1]" 1
558 1 36 VAL H 1 44 TYR QE 4.865 . 7.824 6.792 6.462 7.202 . 0 0 "[ . 1]" 1
559 1 30 LEU HA 1 31 VAL H 3.421 . 4.884 3.565 3.550 3.588 . 0 0 "[ . 1]" 1
560 1 34 GLU HB2 1 36 VAL H 3.336 . 4.727 2.840 2.503 3.174 . 0 0 "[ . 1]" 1
561 1 38 PRO HA 1 41 ILE H 3.883 . 5.768 3.598 3.321 3.809 . 0 0 "[ . 1]" 1
562 1 41 ILE H 1 41 ILE HA 2.869 . 3.898 2.805 2.769 2.847 . 0 0 "[ . 1]" 1
563 1 41 ILE H 1 41 ILE HB 3.302 . 4.665 3.630 3.606 3.649 . 0 0 "[ . 1]" 1
564 1 41 ILE H 1 41 ILE HG12 2.418 . 3.149 1.965 1.845 2.073 . 0 0 "[ . 1]" 1
565 1 41 ILE H 1 41 ILE MG 2.727 . 3.657 2.368 2.274 2.527 . 0 0 "[ . 1]" 1
566 1 36 VAL QG 1 41 ILE H 4.348 . 5.934 3.310 3.006 4.031 . 0 0 "[ . 1]" 1
567 1 41 ILE H 1 41 ILE HG13 3.101 . 4.303 3.052 2.858 3.163 . 0 0 "[ . 1]" 1
568 1 41 ILE H 1 41 ILE MD 4.403 . 6.826 3.611 3.528 3.673 . 0 0 "[ . 1]" 1
569 1 30 LEU H 1 32 ASN H 4.076 . 6.152 4.408 4.258 4.696 . 0 0 "[ . 1]" 1
570 1 31 VAL H 1 32 ASN H 2.433 . 3.173 2.625 2.521 2.734 . 0 0 "[ . 1]" 1
571 1 32 ASN H 1 33 THR H 2.730 . 3.661 2.685 2.537 2.864 . 0 0 "[ . 1]" 1
572 1 34 GLU H 1 36 VAL H 3.649 . 5.314 3.846 3.571 4.152 . 0 0 "[ . 1]" 1
573 1 32 ASN H 1 32 ASN HA 2.861 . 3.884 2.859 2.815 2.882 . 0 0 "[ . 1]" 1
574 1 29 HIS HB3 1 32 ASN H 4.634 . 7.319 5.684 5.429 6.013 . 0 0 "[ . 1]" 1
575 1 32 ASN H 1 32 ASN HB3 2.460 . 3.217 2.640 2.407 3.590 0.373 9 0 "[ . 1]" 1
576 1 32 ASN H 1 32 ASN HB2 2.659 . 3.543 2.572 2.351 2.722 . 0 0 "[ . 1]" 1
577 1 32 ASN HB2 1 33 THR H 3.704 . 5.419 3.639 2.412 3.892 . 0 0 "[ . 1]" 1
578 1 31 VAL HB 1 32 ASN H 2.424 . 3.158 2.703 2.519 3.361 0.203 3 0 "[ . 1]" 1
579 1 28 ARG QB 1 32 ASN H 4.203 . 6.411 4.878 4.720 5.060 . 0 0 "[ . 1]" 1
580 1 30 LEU HG 1 34 GLU H 4.793 . 7.664 6.771 6.323 6.986 . 0 0 "[ . 1]" 1
581 1 39 LEU H 1 40 SER H 2.478 . 3.245 2.460 2.307 2.766 . 0 0 "[ . 1]" 1
582 1 33 THR H 1 34 GLU H 2.741 . 3.680 2.409 2.301 2.553 . 0 0 "[ . 1]" 1
583 1 39 LEU H 1 41 ILE H 4.615 . 7.277 4.099 3.931 4.332 . 0 0 "[ . 1]" 1
584 1 29 HIS HD2 1 34 GLU H 4.513 . 7.059 5.721 5.602 5.926 . 0 0 "[ . 1]" 1
585 1 34 GLU H 1 35 LYS H 2.410 . 3.136 2.416 2.318 2.482 . 0 0 "[ . 1]" 1
586 1 32 ASN H 1 35 LYS H 4.316 . 6.644 4.540 4.266 4.780 . 0 0 "[ . 1]" 1
587 1 37 ASN HA 1 39 LEU H 4.520 . 7.074 4.054 3.872 4.542 . 0 0 "[ . 1]" 1
588 1 32 ASN HA 1 33 THR H 3.993 . 5.986 3.576 3.562 3.592 . 0 0 "[ . 1]" 1
589 1 34 GLU H 1 34 GLU HA 2.829 . 3.830 2.899 2.876 2.910 . 0 0 "[ . 1]" 1
590 1 39 LEU H 1 39 LEU HA 2.823 . 3.819 2.898 2.870 2.908 . 0 0 "[ . 1]" 1
591 1 33 THR HA 1 34 GLU H 3.524 . 5.076 3.565 3.548 3.580 . 0 0 "[ . 1]" 1
592 1 38 PRO HA 1 39 LEU H 3.194 . 4.469 3.491 3.449 3.550 . 0 0 "[ . 1]" 1
593 1 38 PRO HD3 1 39 LEU H 3.559 . 5.142 4.085 3.873 4.195 . 0 0 "[ . 1]" 1
594 1 33 THR H 1 33 THR HB 2.956 . 4.048 2.611 2.550 2.681 . 0 0 "[ . 1]" 1
595 1 33 THR HB 1 34 GLU H 2.380 . 3.088 2.608 2.433 2.752 . 0 0 "[ . 1]" 1
596 1 38 PRO HD2 1 39 LEU H 3.069 . 4.246 3.005 2.701 3.255 . 0 0 "[ . 1]" 1
597 1 30 LEU HA 1 34 GLU H 2.773 . 3.734 3.174 3.086 3.340 . 0 0 "[ . 1]" 1
598 1 32 ASN HB3 1 33 THR H 3.643 . 5.302 2.489 2.284 3.164 . 0 0 "[ . 1]" 1
599 1 34 GLU H 1 34 GLU HG3 3.305 . 4.670 3.405 3.284 3.525 . 0 0 "[ . 1]" 1
600 1 34 GLU H 1 34 GLU HB2 2.442 . 3.187 2.982 2.827 3.220 0.033 1 0 "[ . 1]" 1
601 1 38 PRO HB3 1 39 LEU H 4.483 . 6.996 4.230 3.909 4.361 . 0 0 "[ . 1]" 1
602 1 38 PRO QG 1 39 LEU H 3.499 . 5.030 3.653 2.866 4.101 . 0 0 "[ . 1]" 1
603 1 38 PRO HB2 1 39 LEU H 2.895 . 3.943 3.116 2.539 3.534 . 0 0 "[ . 1]" 1
604 1 34 GLU H 1 34 GLU HB3 3.542 . 5.110 3.598 3.508 3.650 . 0 0 "[ . 1]" 1
605 1 39 LEU H 1 39 LEU QB 2.142 . 2.716 2.339 2.238 2.430 . 0 0 "[ . 1]" 1
606 1 34 GLU H 1 34 GLU HG2 2.380 . 3.088 1.783 1.623 1.955 0.049 10 0 "[ . 1]" 1
607 1 33 THR H 1 33 THR MG 3.906 . 5.813 3.804 3.774 3.827 . 0 0 "[ . 1]" 1
608 1 33 THR MG 1 34 GLU H 3.212 . 4.501 3.622 3.540 3.741 . 0 0 "[ . 1]" 1
609 1 39 LEU H 1 39 LEU MD2 3.449 . 4.936 2.594 2.040 3.647 . 0 0 "[ . 1]" 1
610 1 34 GLU H 1 36 VAL QG 4.516 . 7.065 4.296 4.025 4.624 . 0 0 "[ . 1]" 1
611 1 15 ARG H 1 16 CYS H 2.350 . 3.040 2.349 2.224 2.421 . 0 0 "[ . 1]" 1
612 1 14 LEU H 1 16 CYS H 4.483 . 6.996 4.945 4.894 5.009 . 0 0 "[ . 1]" 1
613 1 32 ASN H 1 34 GLU H 4.900 . 7.901 4.155 3.939 4.337 . 0 0 "[ . 1]" 1
614 1 43 TYR H 1 44 TYR QD 4.097 . 6.195 3.068 2.784 3.347 . 0 0 "[ . 1]" 1
615 1 43 TYR H 1 43 TYR QD 3.624 . 5.266 3.205 2.201 4.260 . 0 0 "[ . 1]" 1
616 1 16 CYS H 1 16 CYS HA 2.854 . 3.872 2.937 2.933 2.944 . 0 0 "[ . 1]" 1
617 1 42 ASP HA 1 43 TYR H 3.374 . 4.797 3.473 3.419 3.535 . 0 0 "[ . 1]" 1
618 1 15 ARG HA 1 16 CYS H 3.373 . 4.796 3.576 3.562 3.586 . 0 0 "[ . 1]" 1
619 1 43 TYR H 1 43 TYR HA 2.871 . 3.902 2.900 2.872 2.915 . 0 0 "[ . 1]" 1
620 1 41 ILE HA 1 43 TYR H 3.733 . 5.475 3.865 3.732 3.938 . 0 0 "[ . 1]" 1
621 1 16 CYS H 1 17 GLY HA2 4.274 . 6.558 4.365 4.303 4.404 . 0 0 "[ . 1]" 1
622 1 13 CYS HB2 1 16 CYS H 3.403 . 4.851 3.883 3.751 3.989 . 0 0 "[ . 1]" 1
623 1 16 CYS H 1 16 CYS HB3 3.156 . 4.401 3.710 3.689 3.733 . 0 0 "[ . 1]" 1
624 1 37 ASN HB3 1 39 LEU H 3.505 . 5.040 3.131 2.534 3.668 . 0 0 "[ . 1]" 1
625 1 43 TYR H 1 43 TYR HB3 3.084 . 4.273 3.188 2.493 3.651 . 0 0 "[ . 1]" 1
626 1 42 ASP HB3 1 43 TYR H 3.188 . 4.458 3.410 2.692 4.129 . 0 0 "[ . 1]" 1
627 1 43 TYR H 1 43 TYR HB2 2.441 . 3.186 2.521 2.315 2.767 . 0 0 "[ . 1]" 1
628 1 42 ASP HB2 1 43 TYR H 3.287 . 4.638 3.766 2.845 4.161 . 0 0 "[ . 1]" 1
629 1 15 ARG QB 1 16 CYS H . . 3.037 2.374 2.185 2.569 . 0 0 "[ . 1]" 1
630 1 16 CYS H 1 16 CYS HB2 3.253 . 4.576 2.841 2.807 2.884 . 0 0 "[ . 1]" 1
631 1 14 LEU QB 1 45 TYR H 4.476 . 6.980 4.896 4.411 5.302 . 0 0 "[ . 1]" 1
632 1 44 TYR QD 1 45 TYR H 4.636 . 7.322 4.280 4.089 4.475 . 0 0 "[ . 1]" 1
633 1 45 TYR H 1 45 TYR QD 3.825 . 5.654 2.968 2.677 3.183 . 0 0 "[ . 1]" 1
634 1 44 TYR QE 1 45 TYR H 3.481 . 6.000 6.234 6.167 6.314 0.314 7 0 "[ . 1]" 1
635 1 44 TYR HA 1 45 TYR H 3.224 . 4.523 3.275 3.170 3.387 . 0 0 "[ . 1]" 1
636 1 43 TYR HA 1 45 TYR H 4.217 . 6.440 4.180 3.992 4.393 . 0 0 "[ . 1]" 1
637 1 40 SER HB2 1 43 TYR H 4.667 . 7.390 5.634 5.206 6.029 . 0 0 "[ . 1]" 1
638 1 43 TYR H 1 44 TYR HB3 5.895 . 10.238 5.871 5.795 6.013 . 0 0 "[ . 1]" 1
639 1 44 TYR HB3 1 45 TYR H 4.422 . 6.866 4.302 4.138 4.390 . 0 0 "[ . 1]" 1
640 1 45 TYR H 1 45 TYR QB 3.753 . 4.422 2.787 2.546 2.911 . 0 0 "[ . 1]" 1
641 1 44 TYR HB2 1 45 TYR H 3.327 . 4.711 3.499 3.260 3.706 . 0 0 "[ . 1]" 1
642 1 14 LEU HG 1 45 TYR H 4.028 . 6.056 4.100 3.575 4.611 . 0 0 "[ . 1]" 1
643 1 30 LEU QD 1 45 TYR H 4.580 . 7.202 3.641 3.377 3.841 . 0 0 "[ . 1]" 1
644 1 30 LEU HG 1 45 TYR H 4.216 . 6.438 5.271 4.830 6.034 . 0 0 "[ . 1]" 1
645 1 14 LEU QD 1 45 TYR H 3.282 . 4.628 3.625 3.363 3.989 . 0 0 "[ . 1]" 1
646 1 40 SER H 1 44 TYR QE 4.292 . 6.595 5.600 5.207 6.188 . 0 0 "[ . 1]" 1
647 1 40 SER H 1 41 ILE H 2.381 . 3.090 2.112 1.926 2.389 . 0 0 "[ . 1]" 1
648 1 40 SER H 1 40 SER HB2 2.733 . 3.667 2.747 2.541 3.054 . 0 0 "[ . 1]" 1
649 1 37 ASN HB3 1 40 SER H 3.064 . 4.237 3.640 3.102 4.634 0.397 2 0 "[ . 1]" 1
650 1 40 SER H 1 41 ILE HG13 5.985 . 10.462 5.049 4.865 5.316 . 0 0 "[ . 1]" 1
651 1 36 VAL QG 1 40 SER H 4.232 . 6.471 3.497 3.303 4.333 . 0 0 "[ . 1]" 1
652 1 43 TYR H 1 44 TYR H 2.487 . 3.260 2.372 2.293 2.455 . 0 0 "[ . 1]" 1
653 1 44 TYR H 1 45 TYR H 2.501 . 3.283 2.115 1.998 2.221 . 0 0 "[ . 1]" 1
654 1 44 TYR H 1 44 TYR QD 3.472 . 4.978 2.430 2.201 2.608 . 0 0 "[ . 1]" 1
655 1 44 TYR H 1 44 TYR QE 3.911 . 5.823 4.386 4.243 4.507 . 0 0 "[ . 1]" 1
656 1 44 TYR H 1 44 TYR HA 2.940 . 4.020 2.946 2.936 2.952 . 0 0 "[ . 1]" 1
657 1 42 ASP HA 1 44 TYR H 3.840 . 5.683 4.100 3.804 4.373 . 0 0 "[ . 1]" 1
658 1 44 TYR H 1 44 TYR HB3 3.712 . 5.434 3.748 3.701 3.788 . 0 0 "[ . 1]" 1
659 1 44 TYR H 1 44 TYR HB2 2.509 . 3.296 2.636 2.579 2.683 . 0 0 "[ . 1]" 1
660 1 43 TYR HB2 1 44 TYR H 3.232 . 4.538 3.610 3.178 4.235 . 0 0 "[ . 1]" 1
661 1 42 ASP HB2 1 44 TYR H 5.080 . 8.306 5.499 4.962 5.769 . 0 0 "[ . 1]" 1
662 1 30 LEU QD 1 44 TYR H 4.243 . 6.493 3.774 3.514 4.001 . 0 0 "[ . 1]" 1
663 1 36 VAL QG 1 44 TYR H 4.307 . 6.626 3.760 3.561 4.130 . 0 0 "[ . 1]" 1
664 1 14 LEU QD 1 44 TYR H 4.391 . 6.801 4.354 4.059 4.853 . 0 0 "[ . 1]" 1
665 1 15 ARG H 1 17 GLY H 3.208 . 4.495 2.962 2.702 3.161 . 0 0 "[ . 1]" 1
666 1 16 CYS HA 1 17 GLY H 3.444 . 4.927 3.358 3.298 3.400 . 0 0 "[ . 1]" 1
667 1 17 GLY H 1 17 GLY HA3 2.647 . 3.523 2.873 2.847 2.900 . 0 0 "[ . 1]" 1
668 1 17 GLY H 1 17 GLY HA2 2.221 . 2.838 2.306 2.292 2.326 . 0 0 "[ . 1]" 1
669 1 13 CYS HB2 1 17 GLY H 3.428 . 4.897 4.760 4.647 4.907 0.010 6 0 "[ . 1]" 1
670 1 16 CYS HB3 1 17 GLY H 3.331 . 4.718 4.348 4.293 4.415 . 0 0 "[ . 1]" 1
671 1 16 CYS HB2 1 17 GLY H 4.564 . 7.168 3.333 3.240 3.462 . 0 0 "[ . 1]" 1
672 1 13 CYS HB3 1 17 GLY H 3.530 . 5.088 4.912 4.789 5.029 . 0 0 "[ . 1]" 1
673 1 12 GLN HB3 1 17 GLY H 4.722 . 7.509 6.117 5.015 6.761 . 0 0 "[ . 1]" 1
674 1 12 GLN HB2 1 17 GLY H 4.203 . 6.411 5.031 4.311 6.755 0.344 2 0 "[ . 1]" 1
675 1 15 ARG QG 1 17 GLY H 4.909 . 7.922 4.526 4.460 4.614 . 0 0 "[ . 1]" 1
676 1 15 ARG QB 1 17 GLY H 5.470 . 9.211 4.139 3.955 4.279 . 0 0 "[ . 1]" 1
677 1 17 GLY H 1 18 LEU HB2 4.962 . 8.040 4.669 4.593 4.724 . 0 0 "[ . 1]" 1
678 1 33 THR H 1 35 LYS H 3.631 . 5.279 3.551 3.497 3.622 . 0 0 "[ . 1]" 1
679 1 35 LYS H 1 36 VAL H 2.548 . 3.359 2.791 2.546 2.938 . 0 0 "[ . 1]" 1
680 1 34 GLU HA 1 35 LYS H 3.209 . 4.497 3.257 3.199 3.361 . 0 0 "[ . 1]" 1
681 1 35 LYS H 1 35 LYS HA 2.109 . 2.665 2.250 2.240 2.259 . 0 0 "[ . 1]" 1
682 1 30 LEU HA 1 35 LYS H 3.902 . 5.805 4.773 4.480 5.147 . 0 0 "[ . 1]" 1
683 1 34 GLU HB2 1 35 LYS H 3.394 . 4.834 3.560 3.309 3.826 . 0 0 "[ . 1]" 1
684 1 46 GLN HE21 1 46 GLN QG 4.212 . 6.429 2.232 2.154 2.759 . 0 0 "[ . 1]" 1
685 1 46 GLN HB3 1 46 GLN HE21 4.160 . 6.324 3.792 1.882 4.494 0.114 4 0 "[ . 1]" 1
686 1 35 LYS H 1 35 LYS HB2 3.050 . 4.213 3.959 3.921 4.007 . 0 0 "[ . 1]" 1
687 1 14 LEU QD 1 46 GLN HE21 4.155 . 6.313 3.942 1.683 4.938 0.314 10 0 "[ . 1]" 1
688 1 35 LYS H 1 36 VAL QG 4.279 . 6.568 3.998 3.749 4.143 . 0 0 "[ . 1]" 1
689 1 33 THR HA 1 35 LYS H 3.572 . 5.167 3.833 3.679 4.079 . 0 0 "[ . 1]" 1
690 1 12 GLN HE22 1 17 GLY HA3 3.862 . 5.726 5.322 4.514 5.854 0.128 8 0 "[ . 1]" 1
691 1 12 GLN HB2 1 12 GLN HE22 3.978 . 5.956 3.935 3.372 4.571 . 0 0 "[ . 1]" 1
692 1 20 PHE QD 1 21 ARG H 4.490 . 7.010 4.277 4.039 4.418 . 0 0 "[ . 1]" 1
693 1 12 GLN HA 1 12 GLN HE22 5.741 . 9.861 6.036 5.496 6.593 . 0 0 "[ . 1]" 1
694 1 18 LEU HB2 1 19 THR H 3.864 . 5.730 4.211 4.110 4.259 . 0 0 "[ . 1]" 1
695 1 19 THR H 1 19 THR MG 2.804 . 3.787 3.343 2.739 3.825 0.038 3 0 "[ . 1]" 1
696 1 18 LEU HB3 1 19 THR H 2.782 . 3.749 3.253 3.047 3.349 . 0 0 "[ . 1]" 1
697 1 18 LEU MD2 1 19 THR H 2.919 . 3.984 3.464 3.335 3.586 . 0 0 "[ . 1]" 1
698 1 19 THR H 1 19 THR HA 2.890 . 3.934 2.935 2.915 2.950 . 0 0 "[ . 1]" 1
699 1 18 LEU HA 1 19 THR H 2.033 . 2.549 2.146 2.111 2.168 . 0 0 "[ . 1]" 1
700 1 19 THR H 1 19 THR HB 3.102 . 4.305 3.300 2.898 3.656 . 0 0 "[ . 1]" 1
701 1 22 THR H 1 22 THR HA 2.888 . 3.931 2.932 2.918 2.942 . 0 0 "[ . 1]" 1
702 1 20 PHE HA 1 22 THR H 3.622 . 5.261 3.879 3.684 4.331 . 0 0 "[ . 1]" 1
703 1 21 ARG HA 1 22 THR H 3.218 . 4.513 3.354 3.163 3.521 . 0 0 "[ . 1]" 1
704 1 20 PHE HB3 1 22 THR H 3.072 . 4.252 2.858 2.669 3.144 . 0 0 "[ . 1]" 1
705 1 20 PHE HB2 1 22 THR H 3.325 . 4.707 3.305 2.789 3.845 . 0 0 "[ . 1]" 1
706 1 22 THR H 1 25 GLN QG 4.260 . 6.528 3.988 3.412 4.619 . 0 0 "[ . 1]" 1
707 1 21 ARG HB2 1 22 THR H 3.703 . 5.417 3.379 2.635 4.349 . 0 0 "[ . 1]" 1
708 1 21 ARG HG2 1 22 THR H 5.231 . 8.651 4.968 3.776 5.324 . 0 0 "[ . 1]" 1
709 1 22 THR H 1 22 THR MG 2.747 . 3.690 2.998 2.248 3.774 0.084 3 0 "[ . 1]" 1
710 1 21 ARG HG3 1 22 THR H 4.842 . 7.773 4.449 3.507 5.166 . 0 0 "[ . 1]" 1
711 1 25 GLN H 1 27 ILE H 3.844 . 5.691 4.341 4.173 4.472 . 0 0 "[ . 1]" 1
712 1 10 VAL H 1 21 ARG HA 3.848 . 5.699 5.086 4.629 5.580 . 0 0 "[ . 1]" 1
713 1 12 GLN HA 1 20 PHE H 3.386 . 4.819 3.524 3.184 3.767 . 0 0 "[ . 1]" 1
714 1 20 PHE H 1 20 PHE QE 4.323 . 6.659 4.464 4.295 4.649 . 0 0 "[ . 1]" 1
715 1 25 GLN H 1 28 ARG HD3 4.238 . 6.483 5.459 4.487 6.661 0.178 6 0 "[ . 1]" 1
716 1 25 GLN H 1 26 LEU HA 3.815 . 5.634 5.180 5.085 5.252 . 0 0 "[ . 1]" 1
717 1 25 GLN H 1 26 LEU HB2 4.458 . 6.943 4.948 4.794 5.100 . 0 0 "[ . 1]" 1
718 1 26 LEU H 1 29 HIS H 3.611 . 5.241 4.861 4.738 5.029 . 0 0 "[ . 1]" 1
719 1 30 LEU H 1 30 LEU HB3 3.575 . 5.172 3.505 3.488 3.590 . 0 0 "[ . 1]" 1
720 1 33 THR HB 1 35 LYS H 3.645 . 5.305 4.602 4.464 4.690 . 0 0 "[ . 1]" 1
721 1 34 GLU HG3 1 35 LYS H 4.245 . 6.497 5.139 4.992 5.288 . 0 0 "[ . 1]" 1
722 1 35 LYS HB2 1 36 VAL H 4.027 . 6.054 4.521 4.417 4.617 . 0 0 "[ . 1]" 1
723 1 37 ASN HA 1 40 SER H 4.177 . 6.358 4.693 4.528 5.003 . 0 0 "[ . 1]" 1
724 1 9 ARG H 1 9 ARG HB2 3.504 . 5.039 2.727 2.292 3.765 . 0 0 "[ . 1]" 1
725 1 9 ARG HB3 1 10 VAL H 3.814 . 5.633 3.756 3.194 4.326 . 0 0 "[ . 1]" 1
726 1 12 GLN HE22 1 17 GLY HA2 3.519 . 5.067 4.511 3.721 5.150 0.083 8 0 "[ . 1]" 1
727 1 24 LYS HB3 1 28 ARG H 2.490 . 6.000 5.238 4.879 5.804 . 0 0 "[ . 1]" 1
728 1 28 ARG H 1 28 ARG HG2 2.529 . 3.328 3.085 2.104 3.770 0.442 3 0 "[ . 1]" 1
729 1 11 TYR HB3 1 20 PHE H 4.440 . 6.904 4.788 4.378 5.044 . 0 0 "[ . 1]" 1
730 1 15 ARG H 1 15 ARG QG 2.866 . 3.893 2.942 2.001 3.843 . 0 0 "[ . 1]" 1
731 1 15 ARG QG 1 16 CYS H 2.842 . 3.851 3.046 2.662 3.484 . 0 0 "[ . 1]" 1
732 1 27 ILE HA 1 30 LEU H 3.035 . 4.186 3.620 3.364 3.825 . 0 0 "[ . 1]" 1
733 1 9 ARG HA 1 50 VAL H 4.177 . 6.358 3.090 2.553 3.536 . 0 0 "[ . 1]" 1
734 1 8 GLU HB3 1 8 GLU QG 2.034 . 2.551 2.293 2.150 2.438 . 0 0 "[ . 1]" 1
735 1 8 GLU HB2 1 8 GLU QG 2.637 . 3.506 2.287 2.148 2.439 . 0 0 "[ . 1]" 1
736 1 21 ARG H 1 21 ARG HB3 2.838 . 3.845 3.481 2.832 3.689 . 0 0 "[ . 1]" 1
737 1 24 LYS HB3 1 24 LYS HG3 2.414 . 3.142 2.948 2.396 3.012 . 0 0 "[ . 1]" 1
738 1 50 VAL HB 1 50 VAL QG 1.882 . 2.325 1.894 1.890 1.897 . 0 0 "[ . 1]" 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 126
_Distance_constraint_stats_list.Viol_count 33
_Distance_constraint_stats_list.Viol_total 29.576
_Distance_constraint_stats_list.Viol_max 0.272
_Distance_constraint_stats_list.Viol_rms 0.0179
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0896
_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 9 ARG 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.000 0.000 . 0 "[ . 1]"
1 11 TYR 0.000 0.000 . 0 "[ . 1]"
1 12 GLN 0.000 0.000 . 0 "[ . 1]"
1 13 CYS 0.000 0.000 . 0 "[ . 1]"
1 14 LEU 0.000 0.000 . 0 "[ . 1]"
1 15 ARG 0.000 0.000 . 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 17 GLY 0.000 0.000 . 0 "[ . 1]"
1 18 LEU 0.000 0.000 . 0 "[ . 1]"
1 19 THR 0.000 0.000 . 0 "[ . 1]"
1 20 PHE 0.000 0.000 . 0 "[ . 1]"
1 21 ARG 0.000 0.000 . 0 "[ . 1]"
1 22 THR 0.033 0.033 9 0 "[ . 1]"
1 23 LYS 0.000 0.000 . 0 "[ . 1]"
1 24 LYS 0.033 0.033 9 0 "[ . 1]"
1 25 GLN 0.041 0.033 9 0 "[ . 1]"
1 26 LEU 2.240 0.272 1 0 "[ . 1]"
1 27 ILE 1.314 0.272 1 0 "[ . 1]"
1 28 ARG 0.007 0.007 8 0 "[ . 1]"
1 29 HIS 0.000 0.000 . 0 "[ . 1]"
1 30 LEU 1.198 0.272 1 0 "[ . 1]"
1 31 VAL 0.326 0.118 3 0 "[ . 1]"
1 32 ASN 0.014 0.014 3 0 "[ . 1]"
1 33 THR 0.000 0.000 . 0 "[ . 1]"
1 34 GLU 0.000 0.000 . 0 "[ . 1]"
1 35 LYS 0.307 0.272 1 0 "[ . 1]"
1 36 VAL 0.000 0.000 . 0 "[ . 1]"
1 37 ASN 0.000 0.000 . 0 "[ . 1]"
1 38 PRO 0.000 0.000 . 0 "[ . 1]"
1 39 LEU 0.043 0.023 1 0 "[ . 1]"
1 40 SER 0.000 0.000 . 0 "[ . 1]"
1 41 ILE 1.031 0.145 5 0 "[ . 1]"
1 42 ASP 0.000 0.000 . 0 "[ . 1]"
1 43 TYR 0.000 0.000 . 0 "[ . 1]"
1 44 TYR 0.000 0.000 . 0 "[ . 1]"
1 45 TYR 1.481 0.272 1 0 "[ . 1]"
1 46 GLN 0.000 0.000 . 0 "[ . 1]"
1 47 SER 0.000 0.000 . 0 "[ . 1]"
1 50 VAL 0.313 0.118 3 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 TYR QR 1 47 SER HB3 3.594 . 5.208 3.073 2.074 4.434 . 0 0 "[ . 1]" 2
2 1 11 TYR QR 1 47 SER HB2 3.963 . 5.926 3.307 2.251 4.145 . 0 0 "[ . 1]" 2
3 1 26 LEU HG 1 27 ILE HA 3.148 . 4.387 3.178 2.984 3.840 . 0 0 "[ . 1]" 2
4 1 27 ILE HA 1 27 ILE HG13 2.356 . 3.050 2.329 2.303 2.358 . 0 0 "[ . 1]" 2
5 1 31 VAL HA 1 32 ASN H 3.571 . 5.165 3.114 3.058 3.155 . 0 0 "[ . 1]" 2
6 1 31 VAL HA 1 31 VAL HB 2.437 . 3.179 2.376 2.249 2.424 . 0 0 "[ . 1]" 2
7 1 50 VAL HA 1 50 VAL QG 2.467 . 3.228 2.280 2.149 2.405 . 0 0 "[ . 1]" 2
8 1 10 VAL HA 1 11 TYR QR 3.645 . 5.306 3.507 3.091 4.095 . 0 0 "[ . 1]" 2
9 1 16 CYS H 1 16 CYS HA 2.877 . 3.912 2.761 2.743 2.771 . 0 0 "[ . 1]" 2
10 1 25 GLN HA 1 25 GLN QB 2.536 . 3.340 2.388 2.330 2.454 . 0 0 "[ . 1]" 2
11 1 14 LEU HA 1 16 CYS H 3.691 . 5.394 3.781 3.622 3.906 . 0 0 "[ . 1]" 2
12 1 35 LYS HA 1 35 LYS HD2 3.914 . 5.829 4.485 3.833 5.165 . 0 0 "[ . 1]" 2
13 1 35 LYS HA 1 35 LYS QG 3.129 . 4.353 3.348 3.270 3.441 . 0 0 "[ . 1]" 2
14 1 9 ARG QB 1 9 ARG QD 2.745 . 3.687 2.422 2.259 2.831 . 0 0 "[ . 1]" 2
15 1 20 PHE QD 1 26 LEU HB2 3.080 . 4.266 2.348 2.183 2.421 . 0 0 "[ . 1]" 2
16 1 37 ASN H 1 37 ASN HB3 2.933 . 4.008 2.874 2.375 3.480 . 0 0 "[ . 1]" 2
17 1 37 ASN HB3 1 38 PRO HD3 3.482 . 4.998 3.081 2.436 3.655 . 0 0 "[ . 1]" 2
18 1 41 ILE H 1 41 ILE HB 3.468 . 4.971 2.362 2.013 2.673 . 0 0 "[ . 1]" 2
19 1 27 ILE HB 1 27 ILE HG13 2.095 . 2.644 2.012 2.003 2.030 . 0 0 "[ . 1]" 2
20 1 20 PHE QD 1 25 GLN QG 4.311 . 6.635 3.581 3.362 3.768 . 0 0 "[ . 1]" 2
21 1 16 CYS H 1 16 CYS HB3 3.218 . 4.512 3.513 3.496 3.535 . 0 0 "[ . 1]" 2
22 1 16 CYS H 1 16 CYS HB2 3.734 . 5.477 2.691 2.648 2.729 . 0 0 "[ . 1]" 2
23 1 13 CYS HB2 1 16 CYS H 3.504 . 5.038 3.719 3.601 3.819 . 0 0 "[ . 1]" 2
24 1 25 GLN HA 1 28 ARG QB 2.509 . 3.296 2.206 2.160 2.291 . 0 0 "[ . 1]" 2
25 1 11 TYR QR 1 23 LYS QD 4.159 . 6.321 3.788 2.540 5.473 . 0 0 "[ . 1]" 2
26 1 26 LEU HB2 1 29 HIS HB3 4.233 . 6.473 4.628 4.486 4.907 . 0 0 "[ . 1]" 2
27 1 26 LEU QD 1 30 LEU HG 2.961 . 4.057 2.696 2.080 2.817 . 0 0 "[ . 1]" 2
28 1 28 ARG HA 1 28 ARG HG3 3.199 . 4.478 3.003 2.703 3.299 . 0 0 "[ . 1]" 2
29 1 25 GLN HA 1 28 ARG HG2 3.070 . 4.248 2.348 1.885 2.522 0.007 8 0 "[ . 1]" 2
30 1 26 LEU QD 1 27 ILE HG13 2.441 . 3.186 2.677 2.324 3.291 0.105 3 0 "[ . 1]" 2
31 1 11 TYR QD 1 26 LEU QD 3.361 . 4.773 2.656 2.276 3.167 . 0 0 "[ . 1]" 2
32 1 26 LEU QD 1 27 ILE HA 3.292 . 4.647 1.822 1.665 1.998 0.272 1 0 "[ . 1]" 2
33 1 30 LEU QD 1 45 TYR QB 3.282 . 4.628 2.193 1.664 2.396 0.272 1 0 "[ . 1]" 2
34 1 26 LEU HB2 1 26 LEU QD 2.166 . 2.753 1.772 1.764 1.817 . 0 0 "[ . 1]" 2
35 1 20 PHE QD 1 26 LEU QD 3.485 . 5.003 2.186 2.022 2.408 . 0 0 "[ . 1]" 2
36 1 20 PHE QE 1 26 LEU QD 3.266 . 4.599 2.277 2.135 2.485 . 0 0 "[ . 1]" 2
37 1 26 LEU HB2 1 26 LEU QD 1.943 . 2.415 1.651 1.617 1.731 . 0 0 "[ . 1]" 2
38 1 39 LEU QB 1 39 LEU MD1 3.089 . 4.282 1.961 1.873 2.003 0.023 1 0 "[ . 1]" 2
39 1 21 ARG HB3 1 22 THR MG 3.113 . 4.325 3.350 1.933 4.193 . 0 0 "[ . 1]" 2
40 1 31 VAL H 1 31 VAL QG 3.055 . 4.222 1.883 1.770 2.023 0.118 3 0 "[ . 1]" 2
41 1 36 VAL HA 1 36 VAL QG 2.375 . 3.080 1.811 1.705 2.085 . 0 0 "[ . 1]" 2
42 1 30 LEU HA 1 36 VAL QG 3.737 . 5.482 2.690 2.415 2.926 . 0 0 "[ . 1]" 2
43 1 30 LEU HB2 1 36 VAL QG 3.237 . 4.547 2.718 2.442 2.912 . 0 0 "[ . 1]" 2
44 1 27 ILE H 1 27 ILE MG 3.399 . 4.843 3.360 3.320 3.434 . 0 0 "[ . 1]" 2
45 1 27 ILE MG 1 28 ARG HA 3.223 . 4.522 3.001 2.260 3.183 . 0 0 "[ . 1]" 2
46 1 31 VAL HA 1 31 VAL QG 2.196 . 2.799 1.960 1.943 1.983 . 0 0 "[ . 1]" 2
47 1 24 LYS HA 1 24 LYS HB2 2.504 . 3.288 2.606 2.360 2.850 . 0 0 "[ . 1]" 2
48 1 27 ILE MD 1 30 LEU HB2 3.736 . 5.481 4.852 2.920 5.207 . 0 0 "[ . 1]" 2
49 1 12 GLN HE22 1 17 GLY HA3 4.220 . 6.446 4.928 4.377 5.263 . 0 0 "[ . 1]" 2
50 1 23 LYS HA 1 26 LEU HB3 2.605 . 3.453 2.319 2.088 2.547 . 0 0 "[ . 1]" 2
51 1 35 LYS QE 1 35 LYS QG 3.110 . 4.319 2.365 2.112 2.761 . 0 0 "[ . 1]" 2
52 1 35 LYS HD2 1 35 LYS QG 2.549 . 3.361 2.314 2.169 2.408 . 0 0 "[ . 1]" 2
53 1 9 ARG H 1 9 ARG HB2 3.998 . 5.996 2.622 2.285 2.938 . 0 0 "[ . 1]" 2
54 1 14 LEU QB 1 44 TYR QD 4.500 . 7.031 4.035 3.530 4.539 . 0 0 "[ . 1]" 2
55 1 30 LEU HG 1 45 TYR QD 3.697 . 5.406 3.488 3.035 3.801 . 0 0 "[ . 1]" 2
56 1 36 VAL HA 1 44 TYR QE 3.963 . 5.926 4.032 3.811 4.302 . 0 0 "[ . 1]" 2
57 1 26 LEU QD 1 45 TYR QE 3.744 . 5.496 2.634 2.519 2.786 . 0 0 "[ . 1]" 2
58 1 9 ARG HG3 1 11 TYR QE 4.590 . 7.223 3.776 2.599 4.793 . 0 0 "[ . 1]" 2
59 1 9 ARG HG2 1 11 TYR QE 4.593 . 7.230 4.082 2.641 5.303 . 0 0 "[ . 1]" 2
60 1 41 ILE H 1 44 TYR QD 4.344 . 6.703 3.669 3.385 4.235 . 0 0 "[ . 1]" 2
61 1 14 LEU H 1 16 CYS H 4.619 . 7.286 4.408 4.352 4.449 . 0 0 "[ . 1]" 2
62 1 14 LEU H 1 14 LEU QD 2.812 . 3.800 2.933 2.065 3.223 . 0 0 "[ . 1]" 2
63 1 14 LEU H 1 30 LEU HA 4.112 . 6.225 3.815 3.546 4.059 . 0 0 "[ . 1]" 2
64 1 13 CYS H 1 26 LEU HB2 4.440 . 6.904 3.896 3.588 4.394 . 0 0 "[ . 1]" 2
65 1 13 CYS H 1 18 LEU QD 4.325 . 6.664 4.844 4.741 4.953 . 0 0 "[ . 1]" 2
66 1 12 GLN HG2 1 13 CYS H 3.717 . 5.444 4.488 3.835 4.701 . 0 0 "[ . 1]" 2
67 1 18 LEU H 1 18 LEU QD 3.140 . 4.373 3.170 3.018 3.309 . 0 0 "[ . 1]" 2
68 1 12 GLN H 1 13 CYS HA 3.650 . 5.315 4.367 4.251 4.508 . 0 0 "[ . 1]" 2
69 1 26 LEU H 1 30 LEU HG 4.081 . 6.163 6.238 5.983 6.308 0.145 5 0 "[ . 1]" 2
70 1 27 ILE MG 1 30 LEU H 3.770 . 5.547 4.047 3.727 4.154 . 0 0 "[ . 1]" 2
71 1 28 ARG HA 1 30 LEU H 4.140 . 6.282 4.599 4.486 4.695 . 0 0 "[ . 1]" 2
72 1 30 LEU H 1 32 ASN HB3 4.636 . 7.322 5.175 4.939 5.696 . 0 0 "[ . 1]" 2
73 1 26 LEU HA 1 30 LEU H 3.463 . 4.962 3.465 3.422 3.567 . 0 0 "[ . 1]" 2
74 1 27 ILE HB 1 30 LEU H 4.234 . 6.475 3.869 3.770 4.067 . 0 0 "[ . 1]" 2
75 1 24 LYS HG3 1 26 LEU H 4.747 . 7.564 5.198 4.210 5.562 . 0 0 "[ . 1]" 2
76 1 30 LEU H 1 30 LEU HG 3.281 . 4.627 3.460 2.653 3.627 . 0 0 "[ . 1]" 2
77 1 26 LEU QD 1 30 LEU H 4.146 . 6.295 3.808 3.268 3.925 . 0 0 "[ . 1]" 2
78 1 13 CYS HB3 1 15 ARG H 4.312 . 6.637 3.784 2.995 4.102 . 0 0 "[ . 1]" 2
79 1 14 LEU HA 1 15 ARG H 2.656 . 3.538 2.697 2.681 2.737 . 0 0 "[ . 1]" 2
80 1 15 ARG H 1 15 ARG HD3 5.165 . 8.500 4.291 3.396 4.861 . 0 0 "[ . 1]" 2
81 1 25 GLN HA 1 27 ILE H 4.019 . 6.038 4.385 4.239 4.647 . 0 0 "[ . 1]" 2
82 1 26 LEU HB3 1 27 ILE H 2.102 . 2.654 2.148 2.005 2.248 . 0 0 "[ . 1]" 2
83 1 23 LYS QD 1 27 ILE H 4.346 . 6.707 4.963 4.062 5.280 . 0 0 "[ . 1]" 2
84 1 11 TYR H 1 20 PHE HB3 4.798 . 7.675 4.776 4.440 4.973 . 0 0 "[ . 1]" 2
85 1 27 ILE HG13 1 28 ARG H 3.146 . 4.383 3.262 3.209 3.439 . 0 0 "[ . 1]" 2
86 1 26 LEU HG 1 29 HIS H 3.890 . 5.781 3.917 3.784 4.453 . 0 0 "[ . 1]" 2
87 1 40 SER HB3 1 42 ASP H 4.357 . 6.730 4.671 4.502 4.871 . 0 0 "[ . 1]" 2
88 1 22 THR MG 1 25 GLN H 3.612 . 5.243 3.589 1.948 4.227 0.033 9 0 "[ . 1]" 2
89 1 12 GLN HG2 1 46 GLN H 4.467 . 6.961 3.707 3.137 4.940 . 0 0 "[ . 1]" 2
90 1 28 ARG H 1 31 VAL H 3.662 . 5.339 3.843 3.742 3.977 . 0 0 "[ . 1]" 2
91 1 31 VAL HA 1 36 VAL H 2.214 . 2.827 2.385 2.258 2.521 . 0 0 "[ . 1]" 2
92 1 30 LEU HB2 1 31 VAL H 2.186 . 2.783 2.357 2.265 2.734 . 0 0 "[ . 1]" 2
93 1 40 SER H 1 41 ILE H 2.393 . 3.109 2.032 1.875 2.200 . 0 0 "[ . 1]" 2
94 1 39 LEU HA 1 41 ILE H 4.415 . 6.851 3.634 3.323 3.759 . 0 0 "[ . 1]" 2
95 1 29 HIS H 1 32 ASN H 3.864 . 5.730 3.870 3.742 4.081 . 0 0 "[ . 1]" 2
96 1 28 ARG HA 1 32 ASN H 2.916 . 3.979 3.315 3.290 3.348 . 0 0 "[ . 1]" 2
97 1 30 LEU HB3 1 32 ASN H 4.690 . 7.439 5.055 4.940 5.171 . 0 0 "[ . 1]" 2
98 1 31 VAL QG 1 32 ASN H 2.589 . 3.427 3.038 1.737 3.239 0.014 3 0 "[ . 1]" 2
99 1 43 TYR H 1 43 TYR QE 3.952 . 5.904 3.863 3.495 4.272 . 0 0 "[ . 1]" 2
100 1 13 CYS HB3 1 16 CYS H 3.959 . 5.918 4.142 3.889 4.368 . 0 0 "[ . 1]" 2
101 1 14 LEU QD 1 16 CYS H 4.847 . 7.783 4.570 4.468 4.643 . 0 0 "[ . 1]" 2
102 1 39 LEU HA 1 40 SER H 3.094 . 4.290 3.004 2.523 3.158 . 0 0 "[ . 1]" 2
103 1 39 LEU QB 1 40 SER H 3.382 . 4.811 3.058 2.945 3.153 . 0 0 "[ . 1]" 2
104 1 41 ILE H 1 44 TYR H 3.660 . 5.334 3.712 3.574 4.028 . 0 0 "[ . 1]" 2
105 1 14 LEU QB 1 44 TYR H 4.808 . 7.697 5.075 4.638 5.325 . 0 0 "[ . 1]" 2
106 1 30 LEU HG 1 44 TYR H 3.982 . 5.964 4.731 4.630 4.876 . 0 0 "[ . 1]" 2
107 1 15 ARG QB 1 17 GLY H 4.032 . 6.064 3.724 3.617 3.809 . 0 0 "[ . 1]" 2
108 1 17 GLY H 1 18 LEU QD 4.611 . 7.269 4.580 4.476 4.656 . 0 0 "[ . 1]" 2
109 1 32 ASN HB3 1 35 LYS H 5.080 . 8.305 4.776 4.073 5.178 . 0 0 "[ . 1]" 2
110 1 34 GLU HB3 1 35 LYS H 3.209 . 4.496 3.014 2.940 3.111 . 0 0 "[ . 1]" 2
111 1 35 LYS H 1 35 LYS HD2 3.752 . 5.512 4.592 3.002 5.504 . 0 0 "[ . 1]" 2
112 1 35 LYS H 1 35 LYS QG 2.888 . 3.930 3.630 3.403 3.953 0.023 8 0 "[ . 1]" 2
113 1 31 VAL QG 1 35 LYS H 4.082 . 6.165 4.794 4.599 4.927 . 0 0 "[ . 1]" 2
114 1 19 THR H 1 20 PHE H 4.194 . 6.393 3.977 3.959 4.010 . 0 0 "[ . 1]" 2
115 1 12 GLN HE22 1 12 GLN HG2 3.382 . 4.812 2.674 2.094 3.522 . 0 0 "[ . 1]" 2
116 1 20 PHE QD 1 22 THR H 4.050 . 6.100 4.214 4.082 4.439 . 0 0 "[ . 1]" 2
117 1 11 TYR QR 1 22 THR H 4.343 . 6.701 3.570 3.223 4.455 . 0 0 "[ . 1]" 2
118 1 21 ARG HB3 1 22 THR H 2.937 . 4.015 3.184 2.661 3.532 . 0 0 "[ . 1]" 2
119 1 26 LEU H 1 28 ARG HD3 4.409 . 6.839 5.095 4.749 5.394 . 0 0 "[ . 1]" 2
120 1 27 ILE H 1 30 LEU HG 3.490 . 5.013 4.759 4.623 4.899 . 0 0 "[ . 1]" 2
121 1 26 LEU HB2 1 28 ARG H 4.316 . 6.644 5.071 4.958 5.591 . 0 0 "[ . 1]" 2
122 1 28 ARG HG2 1 32 ASN H 4.664 . 7.383 4.750 4.624 4.907 . 0 0 "[ . 1]" 2
123 1 31 VAL HA 1 34 GLU H 3.672 . 5.357 4.192 4.102 4.286 . 0 0 "[ . 1]" 2
124 1 30 LEU HB3 1 36 VAL H 3.333 . 4.722 3.499 3.345 3.703 . 0 0 "[ . 1]" 2
125 1 27 ILE MG 1 31 VAL H 2.686 . 3.588 2.141 1.847 2.241 . 0 0 "[ . 1]" 2
126 1 18 LEU QD 1 18 LEU HG 2.101 . 2.653 1.895 1.892 1.896 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 19
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 6.701
_Distance_constraint_stats_list.Viol_max 0.311
_Distance_constraint_stats_list.Viol_rms 0.0280
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0838
_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 8 GLU 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.333 0.311 4 0 "[ . 1]"
1 11 TYR 0.000 0.000 . 0 "[ . 1]"
1 12 GLN 0.225 0.225 4 0 "[ . 1]"
1 13 CYS 0.024 0.024 6 0 "[ . 1]"
1 14 LEU 0.000 0.000 . 0 "[ . 1]"
1 17 GLY 0.024 0.024 6 0 "[ . 1]"
1 18 LEU 0.000 0.000 . 0 "[ . 1]"
1 20 PHE 0.000 0.000 . 0 "[ . 1]"
1 23 LYS 0.000 0.000 . 0 "[ . 1]"
1 24 LYS 0.010 0.010 6 0 "[ . 1]"
1 26 LEU 0.000 0.000 . 0 "[ . 1]"
1 27 ILE 0.000 0.000 . 0 "[ . 1]"
1 28 ARG 0.088 0.040 3 0 "[ . 1]"
1 29 HIS 0.000 0.000 . 0 "[ . 1]"
1 30 LEU 0.000 0.000 . 0 "[ . 1]"
1 31 VAL 0.000 0.000 . 0 "[ . 1]"
1 32 ASN 0.078 0.040 3 0 "[ . 1]"
1 33 THR 0.000 0.000 . 0 "[ . 1]"
1 36 VAL 0.000 0.000 . 0 "[ . 1]"
1 37 ASN 0.000 0.000 . 0 "[ . 1]"
1 40 SER 0.000 0.000 . 0 "[ . 1]"
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 44 TYR 0.000 0.000 . 0 "[ . 1]"
1 46 GLN 0.225 0.225 4 0 "[ . 1]"
1 48 PHE 0.333 0.311 4 0 "[ . 1]"
1 50 VAL 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 GLU O 1 50 VAL H 1.900 . 2.250 1.843 1.753 2.036 . 0 0 "[ . 1]" 3
2 1 10 VAL O 1 48 PHE H 1.900 . 2.250 1.922 1.708 2.561 0.311 4 0 "[ . 1]" 3
3 1 11 TYR O 1 20 PHE H 1.900 . 2.250 1.878 1.762 2.013 . 0 0 "[ . 1]" 3
4 1 12 GLN O 1 46 GLN H 1.900 . 2.250 1.901 1.727 2.183 . 0 0 "[ . 1]" 3
5 1 13 CYS O 1 17 GLY H 1.900 . 2.250 2.132 2.040 2.274 0.024 6 0 "[ . 1]" 3
6 1 13 CYS H 1 18 LEU O 1.900 . 2.250 1.984 1.808 2.201 . 0 0 "[ . 1]" 3
7 1 11 TYR H 1 20 PHE O 1.900 . 2.250 1.817 1.667 1.972 . 0 0 "[ . 1]" 3
8 1 23 LYS O 1 27 ILE H 1.900 . 2.250 1.912 1.750 2.042 . 0 0 "[ . 1]" 3
9 1 24 LYS O 1 28 ARG H 1.900 . 2.250 2.061 1.933 2.260 0.010 6 0 "[ . 1]" 3
10 1 26 LEU O 1 30 LEU H 1.900 . 2.250 1.822 1.738 1.950 . 0 0 "[ . 1]" 3
11 1 27 ILE O 1 31 VAL H 1.900 . 2.250 1.869 1.813 2.023 . 0 0 "[ . 1]" 3
12 1 28 ARG O 1 32 ASN H 1.900 . 2.250 2.144 1.965 2.290 0.040 3 0 "[ . 1]" 3
13 1 29 HIS O 1 33 THR H 1.900 . 2.250 1.954 1.828 2.135 . 0 0 "[ . 1]" 3
14 1 30 LEU O 1 36 VAL H 1.900 . 2.250 1.906 1.766 2.136 . 0 0 "[ . 1]" 3
15 1 37 ASN O 1 40 SER H 1.900 . 2.250 1.799 1.703 1.947 . 0 0 "[ . 1]" 3
16 1 41 ILE O 1 44 TYR H 1.900 . 2.250 1.967 1.898 2.192 . 0 0 "[ . 1]" 3
17 1 14 LEU H 1 44 TYR O 1.900 . 2.250 1.801 1.728 1.976 . 0 0 "[ . 1]" 3
18 1 12 GLN H 1 46 GLN O 1.900 . 2.250 1.906 1.706 2.475 0.225 4 0 "[ . 1]" 3
19 1 10 VAL H 1 48 PHE O 1.900 . 2.250 1.919 1.757 2.273 0.023 4 0 "[ . 1]" 3
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 6:57:11 PM GMT (wattos1)