NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438437 |
2k4x   |
15811 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k4x
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 620
_Distance_constraint_stats_list.Viol_count 377
_Distance_constraint_stats_list.Viol_total 405.253
_Distance_constraint_stats_list.Viol_max 0.282
_Distance_constraint_stats_list.Viol_rms 0.0128
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0537
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ARG 0.058 0.036 7 0 "[ . 1 . 2]"
1 5 GLU 0.367 0.099 9 0 "[ . 1 . 2]"
1 6 LEU 0.410 0.099 9 0 "[ . 1 . 2]"
1 7 TYR 0.087 0.025 10 0 "[ . 1 . 2]"
1 8 GLU 0.390 0.182 17 0 "[ . 1 . 2]"
1 9 ILE 0.356 0.182 17 0 "[ . 1 . 2]"
1 10 ALA 0.033 0.033 11 0 "[ . 1 . 2]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 14 0 "[ . 1 . 2]"
1 14 LEU 0.067 0.027 8 0 "[ . 1 . 2]"
1 15 VAL 0.031 0.027 8 0 "[ . 1 . 2]"
1 16 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.178 0.178 16 0 "[ . 1 . 2]"
1 19 ARG 0.049 0.049 17 0 "[ . 1 . 2]"
1 20 PHE 0.168 0.032 12 0 "[ . 1 . 2]"
1 21 CYS 2.848 0.164 12 0 "[ . 1 . 2]"
1 22 PRO 2.994 0.148 1 0 "[ . 1 . 2]"
1 23 ARG 2.248 0.148 1 0 "[ . 1 . 2]"
1 24 CYS 0.098 0.040 11 0 "[ . 1 . 2]"
1 25 GLY 1.418 0.108 7 0 "[ . 1 . 2]"
1 26 PRO 0.351 0.036 20 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 VAL 3.063 0.164 12 0 "[ . 1 . 2]"
1 29 PHE 0.147 0.032 12 0 "[ . 1 . 2]"
1 30 LEU 0.546 0.059 17 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLU 0.016 0.014 19 0 "[ . 1 . 2]"
1 33 HIS 0.180 0.058 1 0 "[ . 1 . 2]"
1 34 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ASP 0.058 0.058 1 0 "[ . 1 . 2]"
1 36 ARG 1.355 0.158 19 0 "[ . 1 . 2]"
1 37 TYR 0.110 0.032 11 0 "[ . 1 . 2]"
1 38 SER 0.030 0.015 20 0 "[ . 1 . 2]"
1 39 CYS 5.119 0.282 16 0 "[ . 1 . 2]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ARG 2.898 0.181 14 0 "[ . 1 . 2]"
1 42 CYS 3.877 0.282 16 0 "[ . 1 . 2]"
1 43 GLY 2.330 0.130 17 0 "[ . 1 . 2]"
1 44 TYR 1.422 0.076 4 0 "[ . 1 . 2]"
1 45 THR 0.030 0.015 20 0 "[ . 1 . 2]"
1 46 GLU 0.020 0.012 15 0 "[ . 1 . 2]"
1 47 PHE 1.532 0.128 19 0 "[ . 1 . 2]"
1 48 LYS 2.090 0.158 19 0 "[ . 1 . 2]"
1 49 LYS 0.025 0.017 13 0 "[ . 1 . 2]"
1 50 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 LYS 1.549 0.266 18 0 "[ . 1 . 2]"
1 52 LYS 0.000 0.000 . 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 ARG HA 1 4 ARG QD 4.000 . 5.000 3.731 1.931 4.534 . 0 0 "[ . 1 . 2]" 1
2 1 4 ARG H 1 4 ARG QD 4.000 . 6.000 3.892 1.875 4.840 . 0 0 "[ . 1 . 2]" 1
3 1 6 LEU HA 1 6 LEU HG 4.000 . 5.000 3.012 2.456 3.704 . 0 0 "[ . 1 . 2]" 1
4 1 6 LEU HA 1 6 LEU MD1 4.000 . 5.000 3.455 1.985 3.902 . 0 0 "[ . 1 . 2]" 1
5 1 6 LEU HA 1 6 LEU MD2 4.000 . 5.000 2.719 1.983 4.103 . 0 0 "[ . 1 . 2]" 1
6 1 8 GLU H 1 8 GLU QG 4.000 . 5.000 2.450 1.777 3.631 0.023 9 0 "[ . 1 . 2]" 1
7 1 9 ILE H 1 9 ILE HG12 4.000 . 5.000 2.430 1.837 4.086 . 0 0 "[ . 1 . 2]" 1
8 1 14 LEU H 1 14 LEU HG 4.000 . 5.000 3.101 1.790 4.783 0.010 6 0 "[ . 1 . 2]" 1
9 1 9 ILE H 1 9 ILE HG13 4.000 . 5.000 3.114 2.127 4.472 . 0 0 "[ . 1 . 2]" 1
10 1 9 ILE HA 1 9 ILE MD 4.000 . 5.000 3.932 1.987 4.214 . 0 0 "[ . 1 . 2]" 1
11 1 9 ILE MD 1 9 ILE MG 2.000 . 2.700 1.961 1.925 2.033 . 0 0 "[ . 1 . 2]" 1
12 1 10 ALA MB 1 11 ASP H 4.000 . 6.000 3.129 1.938 3.666 . 0 0 "[ . 1 . 2]" 1
13 1 13 LYS QB 1 13 LYS QD 3.000 . 3.500 2.261 2.122 2.770 . 0 0 "[ . 1 . 2]" 1
14 1 13 LYS HA 1 13 LYS QD 4.000 . 5.000 3.699 2.058 4.291 . 0 0 "[ . 1 . 2]" 1
15 1 13 LYS QB 1 13 LYS QE 4.000 . 6.000 3.091 1.930 3.804 . 0 0 "[ . 1 . 2]" 1
16 1 13 LYS QD 1 13 LYS QG 2.000 . 2.700 2.068 2.006 2.100 . 0 0 "[ . 1 . 2]" 1
17 1 14 LEU HA 1 14 LEU MD1 4.000 . 5.000 3.459 1.928 4.135 . 0 0 "[ . 1 . 2]" 1
18 1 14 LEU HA 1 14 LEU MD2 4.000 . 5.000 2.800 2.006 4.103 . 0 0 "[ . 1 . 2]" 1
19 1 14 LEU HG 1 15 VAL H 4.000 . 6.000 4.848 3.879 5.354 . 0 0 "[ . 1 . 2]" 1
20 1 16 ARG QG 1 17 LYS H 4.000 . 6.000 3.868 2.475 4.596 . 0 0 "[ . 1 . 2]" 1
21 1 15 VAL QG 1 16 ARG H 4.000 . 5.000 3.081 2.251 3.767 . 0 0 "[ . 1 . 2]" 1
22 1 16 ARG HA 1 16 ARG QD 4.000 . 5.000 3.546 1.962 4.269 . 0 0 "[ . 1 . 2]" 1
23 1 16 ARG HA 1 16 ARG QG 3.000 . 3.500 2.539 2.339 3.090 . 0 0 "[ . 1 . 2]" 1
24 1 17 LYS HA 1 17 LYS QD 4.000 . 5.000 3.531 1.977 4.241 . 0 0 "[ . 1 . 2]" 1
25 1 17 LYS HB2 1 17 LYS QD 3.000 . 3.500 2.687 2.321 3.349 . 0 0 "[ . 1 . 2]" 1
26 1 17 LYS HB3 1 17 LYS QD 3.000 . 3.500 2.531 2.210 3.330 . 0 0 "[ . 1 . 2]" 1
27 1 17 LYS HB2 1 17 LYS QE 4.000 . 5.000 3.792 1.921 4.496 . 0 0 "[ . 1 . 2]" 1
28 1 17 LYS HB3 1 17 LYS QE 4.000 . 5.000 3.732 1.979 4.525 . 0 0 "[ . 1 . 2]" 1
29 1 19 ARG HA 1 19 ARG HG2 4.000 . 5.000 2.638 2.361 3.162 . 0 0 "[ . 1 . 2]" 1
30 1 19 ARG HA 1 19 ARG HG3 4.000 . 5.000 3.237 2.487 3.846 . 0 0 "[ . 1 . 2]" 1
31 1 19 ARG HB2 1 20 PHE H 4.000 . 5.000 4.042 3.503 4.501 . 0 0 "[ . 1 . 2]" 1
32 1 19 ARG HB3 1 20 PHE H 4.000 . 5.000 3.141 2.229 4.304 . 0 0 "[ . 1 . 2]" 1
33 1 20 PHE HA 1 20 PHE QD 4.000 . 5.000 2.842 2.301 3.121 . 0 0 "[ . 1 . 2]" 1
34 1 21 CYS HB3 1 23 ARG H 4.000 . 5.000 4.282 3.770 4.672 . 0 0 "[ . 1 . 2]" 1
35 1 22 PRO HB2 1 23 ARG H 4.000 . 5.000 2.375 1.894 3.415 . 0 0 "[ . 1 . 2]" 1
36 1 22 PRO HB3 1 23 ARG H 4.000 . 5.000 3.775 3.437 4.337 . 0 0 "[ . 1 . 2]" 1
37 1 22 PRO HD3 1 23 ARG H 4.000 . 6.000 4.393 4.096 4.547 . 0 0 "[ . 1 . 2]" 1
38 1 22 PRO HG2 1 23 ARG HA 4.000 . 6.000 5.995 4.685 6.148 0.148 1 0 "[ . 1 . 2]" 1
39 1 23 ARG HA 1 23 ARG HG2 4.000 . 5.000 2.830 2.357 3.319 . 0 0 "[ . 1 . 2]" 1
40 1 23 ARG HA 1 23 ARG HG3 4.000 . 5.000 3.515 2.956 3.841 . 0 0 "[ . 1 . 2]" 1
41 1 23 ARG H 1 23 ARG HB3 4.000 . 5.000 3.658 3.594 3.720 . 0 0 "[ . 1 . 2]" 1
42 1 23 ARG HB3 1 23 ARG HD2 4.000 . 5.000 2.825 2.370 3.689 . 0 0 "[ . 1 . 2]" 1
43 1 23 ARG HB3 1 23 ARG HD3 4.000 . 5.000 3.227 2.411 3.778 . 0 0 "[ . 1 . 2]" 1
44 1 23 ARG H 1 23 ARG HG3 4.000 . 5.000 3.191 2.318 4.046 . 0 0 "[ . 1 . 2]" 1
45 1 24 CYS HB3 1 25 GLY H 4.000 . 6.000 4.423 4.354 4.512 . 0 0 "[ . 1 . 2]" 1
46 1 24 CYS HB2 1 25 GLY H 4.000 . 5.000 3.595 3.477 3.671 . 0 0 "[ . 1 . 2]" 1
47 1 28 VAL HA 1 28 VAL MG1 3.000 . 3.500 2.363 2.333 2.426 . 0 0 "[ . 1 . 2]" 1
48 1 28 VAL HA 1 28 VAL MG2 3.000 . 3.500 2.481 2.408 2.527 . 0 0 "[ . 1 . 2]" 1
49 1 28 VAL H 1 28 VAL HB 4.000 . 5.000 2.823 2.728 2.894 . 0 0 "[ . 1 . 2]" 1
50 1 20 PHE QE 1 29 PHE HA 4.000 . 5.000 3.722 3.044 4.286 . 0 0 "[ . 1 . 2]" 1
51 1 29 PHE HA 1 29 PHE QD 4.000 . 5.000 3.744 3.732 3.754 . 0 0 "[ . 1 . 2]" 1
52 1 29 PHE HB3 1 30 LEU H 4.000 . 6.000 3.611 3.367 3.939 . 0 0 "[ . 1 . 2]" 1
53 1 30 LEU HA 1 30 LEU HG 4.000 . 5.000 3.098 3.046 3.146 . 0 0 "[ . 1 . 2]" 1
54 1 30 LEU HA 1 30 LEU MD2 4.000 . 6.000 3.882 3.843 3.908 . 0 0 "[ . 1 . 2]" 1
55 1 30 LEU HA 1 30 LEU MD1 3.000 . 3.500 2.031 1.956 2.088 . 0 0 "[ . 1 . 2]" 1
56 1 30 LEU HB3 1 31 ALA H 4.000 . 5.000 4.318 4.228 4.397 . 0 0 "[ . 1 . 2]" 1
57 1 30 LEU HB2 1 31 ALA H 4.000 . 5.000 4.449 4.379 4.524 . 0 0 "[ . 1 . 2]" 1
58 1 30 LEU H 1 30 LEU HG 4.000 . 5.000 4.521 4.457 4.573 . 0 0 "[ . 1 . 2]" 1
59 1 32 GLU HA 1 32 GLU HG2 4.000 . 5.000 3.165 2.988 3.314 . 0 0 "[ . 1 . 2]" 1
60 1 32 GLU HA 1 32 GLU HG3 3.000 . 3.500 2.598 2.478 2.674 . 0 0 "[ . 1 . 2]" 1
61 1 35 ASP HB2 1 36 ARG H 4.000 . 5.000 3.127 2.594 4.318 . 0 0 "[ . 1 . 2]" 1
62 1 36 ARG HA 1 48 LYS HG2 4.000 . 5.000 2.381 1.777 3.507 0.023 8 0 "[ . 1 . 2]" 1
63 1 36 ARG HA 1 36 ARG QD 4.000 . 5.000 4.363 4.233 4.574 . 0 0 "[ . 1 . 2]" 1
64 1 36 ARG HA 1 48 LYS HE2 4.000 . 6.000 4.431 3.541 5.085 . 0 0 "[ . 1 . 2]" 1
65 1 36 ARG HB3 1 36 ARG HG2 3.000 . 3.500 2.482 2.390 2.533 . 0 0 "[ . 1 . 2]" 1
66 1 35 ASP HB3 1 36 ARG HG2 4.000 . 5.000 3.202 2.698 4.745 . 0 0 "[ . 1 . 2]" 1
67 1 36 ARG HA 1 36 ARG HG3 4.000 . 5.000 3.786 3.700 3.869 . 0 0 "[ . 1 . 2]" 1
68 1 36 ARG H 1 36 ARG QD 4.000 . 5.000 4.671 4.553 4.844 . 0 0 "[ . 1 . 2]" 1
69 1 36 ARG QD 1 37 TYR H 4.000 . 6.000 4.253 3.722 4.541 . 0 0 "[ . 1 . 2]" 1
70 1 37 TYR HA 1 37 TYR QD 4.000 . 5.000 3.051 2.741 3.242 . 0 0 "[ . 1 . 2]" 1
71 1 41 ARG HA 1 41 ARG HG2 4.000 . 5.000 3.378 2.394 3.807 . 0 0 "[ . 1 . 2]" 1
72 1 41 ARG HA 1 41 ARG HG3 4.000 . 5.000 3.128 2.436 3.836 . 0 0 "[ . 1 . 2]" 1
73 1 41 ARG H 1 41 ARG HB2 4.000 . 5.000 3.383 2.946 3.751 . 0 0 "[ . 1 . 2]" 1
74 1 41 ARG H 1 41 ARG HD3 4.000 . 6.000 4.668 2.813 6.065 0.065 10 0 "[ . 1 . 2]" 1
75 1 42 CYS HB3 1 43 GLY H 4.000 . 6.000 4.294 4.160 4.438 . 0 0 "[ . 1 . 2]" 1
76 1 44 TYR HA 1 44 TYR QD 4.000 . 5.000 2.860 2.441 3.020 . 0 0 "[ . 1 . 2]" 1
77 1 46 GLU HA 1 46 GLU HG3 4.000 . 5.000 2.851 2.507 3.252 . 0 0 "[ . 1 . 2]" 1
78 1 46 GLU HA 1 46 GLU HG2 4.000 . 5.000 3.441 3.003 3.818 . 0 0 "[ . 1 . 2]" 1
79 1 46 GLU HG2 1 47 PHE H 4.000 . 6.000 3.627 2.576 4.905 . 0 0 "[ . 1 . 2]" 1
80 1 46 GLU QB 1 47 PHE H 4.000 . 5.000 3.698 3.254 3.966 . 0 0 "[ . 1 . 2]" 1
81 1 47 PHE HA 1 47 PHE QD 4.000 . 5.000 2.652 2.277 2.925 . 0 0 "[ . 1 . 2]" 1
82 1 47 PHE HB2 1 48 LYS H 4.000 . 5.000 3.936 3.797 4.146 . 0 0 "[ . 1 . 2]" 1
83 1 48 LYS HA 1 48 LYS HD2 4.000 . 6.000 3.310 3.113 4.649 . 0 0 "[ . 1 . 2]" 1
84 1 48 LYS HA 1 48 LYS HD3 4.000 . 5.000 2.216 1.956 4.070 . 0 0 "[ . 1 . 2]" 1
85 1 48 LYS HA 1 48 LYS HG2 3.000 . 3.500 2.609 2.311 2.792 . 0 0 "[ . 1 . 2]" 1
86 1 48 LYS HA 1 48 LYS HG3 4.000 . 5.000 3.628 3.157 3.758 . 0 0 "[ . 1 . 2]" 1
87 1 48 LYS H 1 48 LYS HB3 4.000 . 5.000 3.473 3.163 3.611 . 0 0 "[ . 1 . 2]" 1
88 1 48 LYS HB3 1 48 LYS HD2 4.000 . 5.000 2.456 2.360 2.930 . 0 0 "[ . 1 . 2]" 1
89 1 48 LYS HB3 1 48 LYS HD3 3.000 . 3.500 3.002 2.290 3.171 . 0 0 "[ . 1 . 2]" 1
90 1 48 LYS HB2 1 48 LYS HD2 4.000 . 5.000 3.611 2.765 3.746 . 0 0 "[ . 1 . 2]" 1
91 1 48 LYS HB2 1 48 LYS HD3 4.000 . 5.000 3.753 3.194 3.838 . 0 0 "[ . 1 . 2]" 1
92 1 48 LYS HB2 1 48 LYS HE2 4.000 . 6.000 4.851 4.713 4.934 . 0 0 "[ . 1 . 2]" 1
93 1 48 LYS HB2 1 48 LYS HE3 4.000 . 6.000 4.719 4.507 4.868 . 0 0 "[ . 1 . 2]" 1
94 1 48 LYS HB3 1 48 LYS HE2 4.000 . 5.000 4.625 4.202 4.671 . 0 0 "[ . 1 . 2]" 1
95 1 48 LYS HE2 1 48 LYS HG2 4.000 . 5.000 2.577 2.397 2.660 . 0 0 "[ . 1 . 2]" 1
96 1 48 LYS HE2 1 48 LYS HG3 4.000 . 5.000 3.066 2.954 3.189 . 0 0 "[ . 1 . 2]" 1
97 1 48 LYS HB3 1 48 LYS HE3 4.000 . 5.000 4.282 4.166 4.616 . 0 0 "[ . 1 . 2]" 1
98 1 48 LYS HE3 1 48 LYS HG2 4.000 . 5.000 3.110 2.963 3.209 . 0 0 "[ . 1 . 2]" 1
99 1 48 LYS HE3 1 48 LYS HG3 4.000 . 5.000 2.498 2.386 2.697 . 0 0 "[ . 1 . 2]" 1
100 1 48 LYS H 1 48 LYS HG2 4.000 . 5.000 3.128 2.652 3.791 . 0 0 "[ . 1 . 2]" 1
101 1 48 LYS HD3 1 48 LYS HG2 2.000 . 2.700 2.437 2.397 2.512 . 0 0 "[ . 1 . 2]" 1
102 1 49 LYS HA 1 49 LYS HG3 4.000 . 5.000 2.876 2.226 3.805 . 0 0 "[ . 1 . 2]" 1
103 1 49 LYS HA 1 49 LYS QD 4.000 . 5.000 3.778 1.942 4.541 . 0 0 "[ . 1 . 2]" 1
104 1 49 LYS HB2 1 49 LYS QE 4.000 . 5.000 3.642 1.793 4.274 0.007 13 0 "[ . 1 . 2]" 1
105 1 49 LYS HB3 1 49 LYS QE 4.000 . 5.000 3.728 1.963 4.271 . 0 0 "[ . 1 . 2]" 1
106 1 51 LYS HA 1 51 LYS QE 3.000 . 3.500 3.057 1.772 3.766 0.266 18 0 "[ . 1 . 2]" 1
107 1 49 LYS HA 1 49 LYS HG2 4.000 . 5.000 3.121 2.492 3.801 . 0 0 "[ . 1 . 2]" 1
108 1 51 LYS QB 1 51 LYS QG 2.000 . 2.700 2.043 1.986 2.092 . 0 0 "[ . 1 . 2]" 1
109 1 51 LYS QB 1 51 LYS QE 4.000 . 5.000 2.323 1.689 3.786 0.111 18 0 "[ . 1 . 2]" 1
110 1 52 LYS QB 1 52 LYS QE 4.000 . 5.000 3.163 1.948 3.876 . 0 0 "[ . 1 . 2]" 1
111 1 21 CYS HB2 1 22 PRO HD3 4.000 . 6.000 4.601 4.304 4.847 . 0 0 "[ . 1 . 2]" 1
112 1 22 PRO HD3 1 44 TYR HB3 4.000 . 6.000 6.011 5.628 6.060 0.060 1 0 "[ . 1 . 2]" 1
113 1 21 CYS HB2 1 22 PRO HD2 4.000 . 5.000 4.017 3.630 4.383 . 0 0 "[ . 1 . 2]" 1
114 1 22 PRO HD2 1 44 TYR HB3 4.000 . 6.000 4.706 4.464 5.010 . 0 0 "[ . 1 . 2]" 1
115 1 21 CYS HB3 1 22 PRO HD2 4.000 . 6.000 4.239 3.841 4.525 . 0 0 "[ . 1 . 2]" 1
116 1 21 CYS HB3 1 22 PRO HD3 4.000 . 6.000 4.913 4.581 5.096 . 0 0 "[ . 1 . 2]" 1
117 1 21 CYS HA 1 22 PRO HD3 3.000 . 3.500 2.220 2.040 2.476 . 0 0 "[ . 1 . 2]" 1
118 1 21 CYS HA 1 22 PRO HD2 3.000 . 3.500 2.325 2.089 2.693 . 0 0 "[ . 1 . 2]" 1
119 1 25 GLY HA3 1 26 PRO HD3 4.000 . 5.000 2.391 2.108 2.718 . 0 0 "[ . 1 . 2]" 1
120 1 25 GLY HA3 1 26 PRO HD2 4.000 . 5.000 3.066 2.684 3.314 . 0 0 "[ . 1 . 2]" 1
121 1 20 PHE HB3 1 29 PHE HA 4.000 . 6.000 3.149 2.525 3.767 . 0 0 "[ . 1 . 2]" 1
122 1 20 PHE QD 1 29 PHE HA 4.000 . 5.000 2.015 1.787 2.564 0.013 2 0 "[ . 1 . 2]" 1
123 1 20 PHE HB2 1 29 PHE HA 4.000 . 5.000 4.620 4.134 5.032 0.032 12 0 "[ . 1 . 2]" 1
124 1 20 PHE HA 1 29 PHE HB2 4.000 . 6.000 3.897 2.946 5.027 . 0 0 "[ . 1 . 2]" 1
125 1 21 CYS H 1 28 VAL MG1 4.000 . 5.000 4.651 4.106 5.004 0.004 12 0 "[ . 1 . 2]" 1
126 1 21 CYS H 1 28 VAL HB 4.000 . 5.000 5.079 4.905 5.164 0.164 12 0 "[ . 1 . 2]" 1
127 1 30 LEU HA 1 39 CYS HA 4.000 . 5.000 3.690 3.465 3.959 . 0 0 "[ . 1 . 2]" 1
128 1 30 LEU HA 1 39 CYS HB2 4.000 . 5.000 3.439 3.238 3.799 . 0 0 "[ . 1 . 2]" 1
129 1 30 LEU MD1 1 44 TYR QE 4.000 . 5.000 3.182 2.754 3.547 . 0 0 "[ . 1 . 2]" 1
130 1 30 LEU MD2 1 44 TYR QE 4.000 . 5.000 2.536 2.106 2.958 . 0 0 "[ . 1 . 2]" 1
131 1 30 LEU MD2 1 37 TYR QD 4.000 . 5.000 2.818 2.257 3.342 . 0 0 "[ . 1 . 2]" 1
132 1 30 LEU MD2 1 44 TYR QD 4.000 . 6.000 3.097 2.594 3.377 . 0 0 "[ . 1 . 2]" 1
133 1 30 LEU MD1 1 39 CYS HA 4.000 . 5.000 3.198 2.917 3.368 . 0 0 "[ . 1 . 2]" 1
134 1 30 LEU MD1 1 39 CYS HB2 3.000 . 3.500 2.128 1.989 2.300 . 0 0 "[ . 1 . 2]" 1
135 1 30 LEU HG 1 39 CYS HB2 4.000 . 5.000 4.701 4.560 4.942 . 0 0 "[ . 1 . 2]" 1
136 1 39 CYS HB2 1 44 TYR QD 4.000 . 5.000 3.469 3.053 3.970 . 0 0 "[ . 1 . 2]" 1
137 1 39 CYS HB3 1 44 TYR QD 4.000 . 5.000 3.808 3.559 4.063 . 0 0 "[ . 1 . 2]" 1
138 1 30 LEU MD1 1 39 CYS HB3 4.000 . 5.000 3.335 3.160 3.478 . 0 0 "[ . 1 . 2]" 1
139 1 39 CYS HB2 1 43 GLY H 4.000 . 5.000 5.087 5.050 5.130 0.130 17 0 "[ . 1 . 2]" 1
140 1 39 CYS HB3 1 44 TYR HB2 4.000 . 5.000 3.373 3.065 3.558 . 0 0 "[ . 1 . 2]" 1
141 1 39 CYS HB2 1 44 TYR HB2 4.000 . 5.000 4.299 3.940 4.527 . 0 0 "[ . 1 . 2]" 1
142 1 39 CYS HB2 1 44 TYR H 4.000 . 5.000 3.907 3.826 4.019 . 0 0 "[ . 1 . 2]" 1
143 1 30 LEU MD2 1 38 SER H 4.000 . 5.000 4.440 4.202 4.829 . 0 0 "[ . 1 . 2]" 1
144 1 38 SER HA 1 45 THR HA 4.000 . 5.000 2.272 1.877 2.737 . 0 0 "[ . 1 . 2]" 1
145 1 38 SER HA 1 45 THR MG 4.000 . 5.000 2.989 2.734 3.393 . 0 0 "[ . 1 . 2]" 1
146 1 30 LEU MD1 1 38 SER HA 4.000 . 5.000 3.437 2.854 3.800 . 0 0 "[ . 1 . 2]" 1
147 1 30 LEU HG 1 38 SER HA 4.000 . 6.000 4.964 4.402 5.371 . 0 0 "[ . 1 . 2]" 1
148 1 31 ALA MB 1 38 SER HA 4.000 . 6.000 4.385 4.015 4.997 . 0 0 "[ . 1 . 2]" 1
149 1 38 SER HA 1 44 TYR QD 4.000 . 6.000 4.577 4.051 5.164 . 0 0 "[ . 1 . 2]" 1
150 1 38 SER HB2 1 45 THR MG 4.000 . 5.000 3.210 2.262 4.140 . 0 0 "[ . 1 . 2]" 1
151 1 38 SER HB3 1 45 THR MG 4.000 . 5.000 4.187 2.651 5.015 0.015 20 0 "[ . 1 . 2]" 1
152 1 37 TYR H 1 45 THR MG 4.000 . 5.000 4.015 3.576 4.458 . 0 0 "[ . 1 . 2]" 1
153 1 37 TYR H 1 47 PHE HA 4.000 . 5.000 3.450 3.029 3.870 . 0 0 "[ . 1 . 2]" 1
154 1 36 ARG HA 1 47 PHE HA 4.000 . 5.000 2.772 2.410 3.626 . 0 0 "[ . 1 . 2]" 1
155 1 36 ARG HB3 1 47 PHE HA 4.000 . 5.000 2.200 1.912 2.585 . 0 0 "[ . 1 . 2]" 1
156 1 36 ARG HG2 1 47 PHE HA 4.000 . 5.000 4.542 4.310 4.767 . 0 0 "[ . 1 . 2]" 1
157 1 36 ARG HG3 1 47 PHE HA 4.000 . 6.000 4.506 4.304 4.804 . 0 0 "[ . 1 . 2]" 1
158 1 36 ARG QD 1 47 PHE HA 4.000 . 6.000 3.650 2.773 4.172 . 0 0 "[ . 1 . 2]" 1
159 1 36 ARG HB3 1 47 PHE HB2 4.000 . 5.000 4.943 4.672 5.097 0.097 12 0 "[ . 1 . 2]" 1
160 1 47 PHE HB3 1 48 LYS HB2 4.000 . 5.000 4.489 4.070 4.900 . 0 0 "[ . 1 . 2]" 1
161 1 36 ARG HA 1 47 PHE HB3 4.000 . 6.000 4.628 4.135 5.469 . 0 0 "[ . 1 . 2]" 1
162 1 36 ARG HB2 1 47 PHE HA 4.000 . 5.000 2.220 1.973 2.634 . 0 0 "[ . 1 . 2]" 1
163 1 32 GLU HA 1 37 TYR QD 4.000 . 5.000 2.623 2.126 3.359 . 0 0 "[ . 1 . 2]" 1
164 1 32 GLU HA 1 37 TYR QE 4.000 . 5.000 3.918 3.481 4.231 . 0 0 "[ . 1 . 2]" 1
165 1 32 GLU HA 1 37 TYR HB3 4.000 . 6.000 3.758 3.417 4.319 . 0 0 "[ . 1 . 2]" 1
166 1 32 GLU HA 1 37 TYR HB2 4.000 . 6.000 4.870 4.584 5.408 . 0 0 "[ . 1 . 2]" 1
167 1 32 GLU HB3 1 37 TYR QE 4.000 . 5.000 4.408 4.102 4.973 . 0 0 "[ . 1 . 2]" 1
168 1 32 GLU HB2 1 37 TYR QE 4.000 . 5.000 2.966 2.518 3.884 . 0 0 "[ . 1 . 2]" 1
169 1 32 GLU HG3 1 37 TYR QD 4.000 . 5.000 3.219 2.470 3.841 . 0 0 "[ . 1 . 2]" 1
170 1 32 GLU HG3 1 37 TYR QE 4.000 . 5.000 2.638 1.980 3.317 . 0 0 "[ . 1 . 2]" 1
171 1 32 GLU HG2 1 37 TYR QE 4.000 . 5.000 4.156 3.515 4.910 . 0 0 "[ . 1 . 2]" 1
172 1 32 GLU HA 1 37 TYR HA 4.000 . 5.000 2.469 2.181 2.825 . 0 0 "[ . 1 . 2]" 1
173 1 33 HIS HB2 1 35 ASP H 4.000 . 5.000 3.095 2.869 3.313 . 0 0 "[ . 1 . 2]" 1
174 1 33 HIS HB3 1 35 ASP H 4.000 . 6.000 2.804 2.412 3.136 . 0 0 "[ . 1 . 2]" 1
175 1 33 HIS HD2 1 38 SER HB2 4.000 . 6.000 3.690 2.903 4.806 . 0 0 "[ . 1 . 2]" 1
176 1 33 HIS HD2 1 38 SER HB3 4.000 . 6.000 3.294 2.668 4.066 . 0 0 "[ . 1 . 2]" 1
177 1 33 HIS HD2 1 36 ARG HG3 4.000 . 5.000 3.992 3.067 4.715 . 0 0 "[ . 1 . 2]" 1
178 1 33 HIS HD2 1 36 ARG HG2 4.000 . 5.000 4.811 4.195 5.027 0.027 20 0 "[ . 1 . 2]" 1
179 1 33 HIS HD2 1 37 TYR HA 4.000 . 5.000 3.467 3.049 3.948 . 0 0 "[ . 1 . 2]" 1
180 1 20 PHE HA 1 30 LEU HB2 4.000 . 5.000 2.835 1.982 3.655 . 0 0 "[ . 1 . 2]" 1
181 1 21 CYS HA 1 30 LEU MD2 4.000 . 5.000 2.998 2.323 3.576 . 0 0 "[ . 1 . 2]" 1
182 1 21 CYS HA 1 30 LEU MD1 3.000 . 3.500 3.020 2.519 3.387 . 0 0 "[ . 1 . 2]" 1
183 1 21 CYS HA 1 30 LEU HB2 4.000 . 5.000 3.142 2.440 3.717 . 0 0 "[ . 1 . 2]" 1
184 1 21 CYS HB2 1 30 LEU MD2 4.000 . 6.000 3.914 3.381 4.352 . 0 0 "[ . 1 . 2]" 1
185 1 21 CYS HB2 1 30 LEU MD1 4.000 . 5.000 2.403 1.871 2.923 . 0 0 "[ . 1 . 2]" 1
186 1 21 CYS HB3 1 30 LEU HB2 4.000 . 6.000 4.224 3.839 4.647 . 0 0 "[ . 1 . 2]" 1
187 1 22 PRO HA 1 25 GLY H 4.000 . 5.000 4.468 4.161 4.732 . 0 0 "[ . 1 . 2]" 1
188 1 22 PRO HD2 1 44 TYR QE 4.000 . 5.000 3.928 3.430 5.049 0.049 19 0 "[ . 1 . 2]" 1
189 1 22 PRO HD3 1 44 TYR QE 4.000 . 5.000 4.078 3.544 5.013 0.013 19 0 "[ . 1 . 2]" 1
190 1 22 PRO HD3 1 44 TYR QD 4.000 . 6.000 4.748 4.348 5.213 . 0 0 "[ . 1 . 2]" 1
191 1 22 PRO HD2 1 44 TYR QD 4.000 . 6.000 3.939 3.598 4.583 . 0 0 "[ . 1 . 2]" 1
192 1 22 PRO HD2 1 30 LEU MD2 4.000 . 5.000 4.185 3.473 4.823 . 0 0 "[ . 1 . 2]" 1
193 1 22 PRO HG2 1 44 TYR QE 4.000 . 6.000 3.895 2.989 5.537 . 0 0 "[ . 1 . 2]" 1
194 1 22 PRO HG3 1 44 TYR QE 4.000 . 5.000 4.574 3.874 5.032 0.032 4 0 "[ . 1 . 2]" 1
195 1 24 CYS HA 1 28 VAL MG2 4.000 . 5.000 3.847 3.572 4.173 . 0 0 "[ . 1 . 2]" 1
196 1 21 CYS H 1 24 CYS HB2 4.000 . 6.000 4.320 4.061 4.756 . 0 0 "[ . 1 . 2]" 1
197 1 23 ARG H 1 24 CYS HB2 4.000 . 6.000 4.999 4.772 5.193 . 0 0 "[ . 1 . 2]" 1
198 1 24 CYS HB3 1 28 VAL MG2 3.000 . 3.500 2.427 2.156 2.634 . 0 0 "[ . 1 . 2]" 1
199 1 24 CYS HB3 1 28 VAL MG1 4.000 . 5.000 2.924 2.671 3.362 . 0 0 "[ . 1 . 2]" 1
200 1 24 CYS HB2 1 28 VAL MG1 4.000 . 5.000 2.976 2.604 3.171 . 0 0 "[ . 1 . 2]" 1
201 1 24 CYS HB2 1 28 VAL MG2 4.000 . 5.000 3.565 3.273 3.824 . 0 0 "[ . 1 . 2]" 1
202 1 24 CYS HB2 1 28 VAL HB 4.000 . 5.000 2.192 1.972 2.417 . 0 0 "[ . 1 . 2]" 1
203 1 25 GLY HA3 1 26 PRO HG2 4.000 . 6.000 4.851 4.717 4.963 . 0 0 "[ . 1 . 2]" 1
204 1 25 GLY HA3 1 26 PRO HG3 4.000 . 5.000 4.470 4.161 4.924 . 0 0 "[ . 1 . 2]" 1
205 1 21 CYS HB2 1 25 GLY HA3 4.000 . 6.000 6.040 5.802 6.108 0.108 7 0 "[ . 1 . 2]" 1
206 1 28 VAL HA 1 29 PHE HB3 4.000 . 5.000 4.644 4.468 4.778 . 0 0 "[ . 1 . 2]" 1
207 1 36 ARG QD 1 46 GLU HA 4.000 . 6.000 5.302 4.724 5.880 . 0 0 "[ . 1 . 2]" 1
208 1 30 LEU MD2 1 37 TYR HB2 4.000 . 5.000 2.800 2.486 3.183 . 0 0 "[ . 1 . 2]" 1
209 1 30 LEU MD2 1 39 CYS HB2 4.000 . 5.000 4.596 4.280 4.810 . 0 0 "[ . 1 . 2]" 1
210 1 30 LEU MD2 1 44 TYR HB3 4.000 . 6.000 4.887 4.364 5.191 . 0 0 "[ . 1 . 2]" 1
211 1 22 PRO HD3 1 30 LEU MD2 4.000 . 5.000 3.621 3.031 4.406 . 0 0 "[ . 1 . 2]" 1
212 1 22 PRO HD3 1 30 LEU MD1 4.000 . 5.000 4.417 3.992 4.734 . 0 0 "[ . 1 . 2]" 1
213 1 22 PRO HD2 1 30 LEU MD1 4.000 . 5.000 4.127 3.368 4.600 . 0 0 "[ . 1 . 2]" 1
214 1 31 ALA MB 1 37 TYR HB3 4.000 . 6.000 5.061 4.585 5.327 . 0 0 "[ . 1 . 2]" 1
215 1 33 HIS HB3 1 34 ALA MB 4.000 . 5.000 4.093 3.955 4.180 . 0 0 "[ . 1 . 2]" 1
216 1 33 HIS HB2 1 36 ARG HG2 4.000 . 5.000 3.437 2.860 3.909 . 0 0 "[ . 1 . 2]" 1
217 1 33 HIS HB2 1 36 ARG HG3 4.000 . 5.000 3.676 3.084 4.189 . 0 0 "[ . 1 . 2]" 1
218 1 33 HIS HB3 1 36 ARG HG3 4.000 . 6.000 5.230 4.646 5.793 . 0 0 "[ . 1 . 2]" 1
219 1 33 HIS HA 1 34 ALA MB 4.000 . 6.000 4.124 4.093 4.164 . 0 0 "[ . 1 . 2]" 1
220 1 34 ALA MB 1 36 ARG H 4.000 . 6.000 4.640 4.509 4.749 . 0 0 "[ . 1 . 2]" 1
221 1 35 ASP HB2 1 36 ARG HG2 4.000 . 5.000 3.075 2.269 4.632 . 0 0 "[ . 1 . 2]" 1
222 1 30 LEU HG 1 37 TYR HB2 4.000 . 5.000 3.535 2.862 3.978 . 0 0 "[ . 1 . 2]" 1
223 1 36 ARG HB2 1 45 THR MG 4.000 . 5.000 3.206 2.850 3.573 . 0 0 "[ . 1 . 2]" 1
224 1 36 ARG HB3 1 45 THR MG 4.000 . 5.000 4.230 3.862 4.708 . 0 0 "[ . 1 . 2]" 1
225 1 36 ARG HG3 1 45 THR MG 4.000 . 5.000 3.156 2.670 3.723 . 0 0 "[ . 1 . 2]" 1
226 1 36 ARG QD 1 45 THR MG 3.000 . 3.500 2.183 1.908 2.867 . 0 0 "[ . 1 . 2]" 1
227 1 30 LEU MD2 1 37 TYR HA 4.000 . 5.000 4.385 3.979 4.546 . 0 0 "[ . 1 . 2]" 1
228 1 30 LEU MD1 1 37 TYR HA 4.000 . 5.000 4.338 4.026 4.595 . 0 0 "[ . 1 . 2]" 1
229 1 30 LEU HG 1 37 TYR HA 4.000 . 5.000 3.719 3.547 3.976 . 0 0 "[ . 1 . 2]" 1
230 1 31 ALA MB 1 37 TYR HA 4.000 . 5.000 4.282 3.866 4.525 . 0 0 "[ . 1 . 2]" 1
231 1 30 LEU MD1 1 37 TYR HB2 4.000 . 5.000 3.415 3.117 3.748 . 0 0 "[ . 1 . 2]" 1
232 1 30 LEU MD1 1 37 TYR HB3 4.000 . 6.000 2.792 2.387 3.028 . 0 0 "[ . 1 . 2]" 1
233 1 30 LEU MD2 1 37 TYR HB3 4.000 . 5.000 2.325 1.890 2.533 . 0 0 "[ . 1 . 2]" 1
234 1 30 LEU MD2 1 46 GLU QB 4.000 . 6.000 3.505 2.406 4.419 . 0 0 "[ . 1 . 2]" 1
235 1 38 SER HA 1 39 CYS HB2 4.000 . 5.000 4.457 4.339 4.630 . 0 0 "[ . 1 . 2]" 1
236 1 38 SER HA 1 44 TYR HB3 4.000 . 6.000 5.044 4.621 5.356 . 0 0 "[ . 1 . 2]" 1
237 1 38 SER HA 1 39 CYS HB3 4.000 . 6.000 4.441 4.300 4.531 . 0 0 "[ . 1 . 2]" 1
238 1 31 ALA MB 1 38 SER HB3 4.000 . 5.000 2.813 1.815 4.322 . 0 0 "[ . 1 . 2]" 1
239 1 31 ALA MB 1 38 SER HB2 4.000 . 5.000 3.891 3.424 4.678 . 0 0 "[ . 1 . 2]" 1
240 1 28 VAL MG1 1 41 ARG HB2 4.000 . 5.000 2.742 2.418 3.564 . 0 0 "[ . 1 . 2]" 1
241 1 28 VAL MG1 1 41 ARG HB3 4.000 . 5.000 3.307 2.661 4.582 . 0 0 "[ . 1 . 2]" 1
242 1 28 VAL MG1 1 41 ARG HD2 4.000 . 5.000 4.500 2.867 5.032 0.032 9 0 "[ . 1 . 2]" 1
243 1 28 VAL MG1 1 41 ARG HD3 4.000 . 5.000 3.959 2.508 5.036 0.036 19 0 "[ . 1 . 2]" 1
244 1 28 VAL MG2 1 41 ARG HD2 4.000 . 6.000 4.071 1.954 5.104 . 0 0 "[ . 1 . 2]" 1
245 1 28 VAL MG2 1 41 ARG HD3 4.000 . 6.000 3.685 2.057 5.265 . 0 0 "[ . 1 . 2]" 1
246 1 41 ARG H 1 42 CYS HA 4.000 . 5.000 4.619 3.997 5.181 0.181 14 0 "[ . 1 . 2]" 1
247 1 42 CYS H 1 43 GLY HA3 4.000 . 6.000 4.632 4.457 5.015 . 0 0 "[ . 1 . 2]" 1
248 1 30 LEU MD1 1 44 TYR HB3 4.000 . 5.000 3.125 2.657 3.328 . 0 0 "[ . 1 . 2]" 1
249 1 45 THR MG 1 47 PHE HA 4.000 . 6.000 4.312 3.754 4.787 . 0 0 "[ . 1 . 2]" 1
250 1 36 ARG HA 1 45 THR MG 4.000 . 6.000 5.197 4.820 5.546 . 0 0 "[ . 1 . 2]" 1
251 1 45 THR MG 1 46 GLU HA 4.000 . 5.000 3.641 3.317 4.045 . 0 0 "[ . 1 . 2]" 1
252 1 37 TYR QD 1 46 GLU QB 4.000 . 5.000 2.769 1.940 3.548 . 0 0 "[ . 1 . 2]" 1
253 1 44 TYR QE 1 46 GLU QB 4.000 . 5.000 2.955 2.065 3.786 . 0 0 "[ . 1 . 2]" 1
254 1 37 TYR HB2 1 46 GLU QB 4.000 . 5.000 2.478 1.791 3.048 0.009 8 0 "[ . 1 . 2]" 1
255 1 37 TYR HB3 1 46 GLU QB 4.000 . 5.000 3.972 3.190 4.477 . 0 0 "[ . 1 . 2]" 1
256 1 37 TYR QD 1 46 GLU HG3 4.000 . 6.000 4.070 2.989 5.456 . 0 0 "[ . 1 . 2]" 1
257 1 37 TYR QD 1 46 GLU HG2 4.000 . 6.000 3.621 2.710 4.939 . 0 0 "[ . 1 . 2]" 1
258 1 37 TYR QE 1 48 LYS HE3 4.000 . 6.000 4.468 3.880 5.315 . 0 0 "[ . 1 . 2]" 1
259 1 37 TYR QE 1 48 LYS HE2 4.000 . 6.000 3.230 2.642 3.762 . 0 0 "[ . 1 . 2]" 1
260 1 36 ARG H 1 48 LYS HE2 4.000 . 6.000 4.761 4.286 5.372 . 0 0 "[ . 1 . 2]" 1
261 1 36 ARG H 1 48 LYS HE3 4.000 . 6.000 4.990 3.854 6.016 0.016 10 0 "[ . 1 . 2]" 1
262 1 36 ARG HA 1 48 LYS HE3 4.000 . 6.000 5.226 4.345 6.015 0.015 11 0 "[ . 1 . 2]" 1
263 1 37 TYR QE 1 48 LYS HG3 4.000 . 6.000 4.970 3.648 5.978 . 0 0 "[ . 1 . 2]" 1
264 1 37 TYR QD 1 48 LYS HG2 4.000 . 6.000 4.099 3.114 4.565 . 0 0 "[ . 1 . 2]" 1
265 1 37 TYR QE 1 48 LYS HA 4.000 . 5.000 2.681 2.066 3.934 . 0 0 "[ . 1 . 2]" 1
266 1 21 CYS H 1 30 LEU MD2 4.000 . 6.000 4.302 3.653 4.982 . 0 0 "[ . 1 . 2]" 1
267 1 36 ARG HB3 1 47 PHE QD 4.000 . 5.000 2.640 2.237 3.343 . 0 0 "[ . 1 . 2]" 1
268 1 21 CYS HB3 1 25 GLY HA2 4.000 . 5.000 3.563 3.155 3.720 . 0 0 "[ . 1 . 2]" 1
269 1 21 CYS H 1 30 LEU MD1 4.000 . 5.000 3.983 3.383 4.696 . 0 0 "[ . 1 . 2]" 1
270 1 21 CYS HB3 1 30 LEU MD1 4.000 . 5.000 3.947 3.481 4.445 . 0 0 "[ . 1 . 2]" 1
271 1 24 CYS HA 1 28 VAL HB 4.000 . 6.000 3.751 3.565 3.982 . 0 0 "[ . 1 . 2]" 1
272 1 24 CYS H 1 28 VAL HB 4.000 . 6.000 4.765 4.669 4.837 . 0 0 "[ . 1 . 2]" 1
273 1 24 CYS HB3 1 28 VAL HB 4.000 . 5.000 1.916 1.760 2.252 0.040 11 0 "[ . 1 . 2]" 1
274 1 19 ARG HB2 1 30 LEU MD2 4.000 . 5.000 3.121 1.948 5.049 0.049 17 0 "[ . 1 . 2]" 1
275 1 19 ARG HB3 1 30 LEU MD2 4.000 . 5.000 3.357 2.327 4.509 . 0 0 "[ . 1 . 2]" 1
276 1 20 PHE HB3 1 25 GLY HA2 4.000 . 5.000 2.214 1.779 2.708 0.021 13 0 "[ . 1 . 2]" 1
277 1 20 PHE QD 1 25 GLY HA2 4.000 . 6.000 3.645 2.830 4.452 . 0 0 "[ . 1 . 2]" 1
278 1 21 CYS H 1 30 LEU HB3 4.000 . 5.000 4.219 3.596 4.725 . 0 0 "[ . 1 . 2]" 1
279 1 30 LEU HB2 1 37 TYR HB3 4.000 . 5.000 4.802 4.475 5.032 0.032 11 0 "[ . 1 . 2]" 1
280 1 30 LEU HB3 1 37 TYR HB3 4.000 . 5.000 4.155 3.576 4.498 . 0 0 "[ . 1 . 2]" 1
281 1 31 ALA MB 1 33 HIS HD2 4.000 . 6.000 3.100 2.650 3.649 . 0 0 "[ . 1 . 2]" 1
282 1 32 GLU HG3 1 37 TYR HA 4.000 . 6.000 4.431 3.969 4.828 . 0 0 "[ . 1 . 2]" 1
283 1 32 GLU HG2 1 48 LYS HE3 4.000 . 5.000 3.600 3.043 4.049 . 0 0 "[ . 1 . 2]" 1
284 1 32 GLU HG3 1 48 LYS HE3 4.000 . 5.000 3.435 2.601 3.949 . 0 0 "[ . 1 . 2]" 1
285 1 32 GLU HG2 1 48 LYS HE2 4.000 . 5.000 3.286 2.604 4.386 . 0 0 "[ . 1 . 2]" 1
286 1 32 GLU HG3 1 48 LYS HE2 4.000 . 5.000 2.373 1.895 3.994 . 0 0 "[ . 1 . 2]" 1
287 1 32 GLU H 1 37 TYR HB3 4.000 . 6.000 5.405 4.921 6.002 0.002 20 0 "[ . 1 . 2]" 1
288 1 33 HIS H 1 37 TYR HB3 4.000 . 6.000 4.964 4.755 5.349 . 0 0 "[ . 1 . 2]" 1
289 1 36 ARG HA 1 48 LYS HG3 4.000 . 5.000 3.680 2.266 4.226 . 0 0 "[ . 1 . 2]" 1
290 1 36 ARG HB2 1 46 GLU H 4.000 . 6.000 3.658 3.235 4.232 . 0 0 "[ . 1 . 2]" 1
291 1 36 ARG HB3 1 48 LYS H 4.000 . 6.000 2.903 2.224 3.254 . 0 0 "[ . 1 . 2]" 1
292 1 36 ARG QD 1 45 THR HB 4.000 . 6.000 4.637 4.257 5.568 . 0 0 "[ . 1 . 2]" 1
293 1 36 ARG QD 1 47 PHE QD 4.000 . 5.000 3.303 2.123 4.683 . 0 0 "[ . 1 . 2]" 1
294 1 39 CYS H 1 43 GLY HA3 4.000 . 6.000 5.449 4.931 5.773 . 0 0 "[ . 1 . 2]" 1
295 1 39 CYS HB2 1 43 GLY HA2 4.000 . 6.000 5.831 5.529 6.055 0.055 18 0 "[ . 1 . 2]" 1
296 1 43 GLY HA2 1 44 TYR HB3 4.000 . 6.000 5.375 5.214 5.535 . 0 0 "[ . 1 . 2]" 1
297 1 39 CYS H 1 44 TYR HB3 4.000 . 5.000 4.142 3.813 4.422 . 0 0 "[ . 1 . 2]" 1
298 1 39 CYS HB3 1 44 TYR HB3 4.000 . 5.000 2.119 1.886 2.287 . 0 0 "[ . 1 . 2]" 1
299 1 34 ALA MB 1 35 ASP HA 4.000 . 6.000 3.966 3.885 4.044 . 0 0 "[ . 1 . 2]" 1
300 1 29 PHE H 1 29 PHE QD 4.000 . 5.000 1.974 1.770 2.276 0.030 20 0 "[ . 1 . 2]" 1
301 1 7 TYR HA 1 7 TYR QD 4.000 . 5.000 3.170 2.478 3.773 . 0 0 "[ . 1 . 2]" 1
302 1 37 TYR H 1 37 TYR QD 4.000 . 5.000 2.400 1.971 2.889 . 0 0 "[ . 1 . 2]" 1
303 1 44 TYR QD 1 45 THR H 4.000 . 5.000 3.832 3.461 4.077 . 0 0 "[ . 1 . 2]" 1
304 1 30 LEU MD1 1 44 TYR QD 3.000 . 3.500 1.991 1.790 2.259 0.010 20 0 "[ . 1 . 2]" 1
305 1 30 LEU MD1 1 37 TYR QD 4.000 . 6.000 4.182 3.563 4.525 . 0 0 "[ . 1 . 2]" 1
306 1 37 TYR QD 1 48 LYS HG3 4.000 . 6.000 5.561 4.213 5.932 . 0 0 "[ . 1 . 2]" 1
307 1 44 TYR QD 1 46 GLU QB 4.000 . 5.000 4.037 3.438 4.589 . 0 0 "[ . 1 . 2]" 1
308 1 37 TYR QE 1 48 LYS HG2 4.000 . 5.000 3.797 2.392 4.692 . 0 0 "[ . 1 . 2]" 1
309 1 20 PHE QD 1 25 GLY HA3 4.000 . 5.000 4.485 3.756 5.017 0.017 12 0 "[ . 1 . 2]" 1
310 1 37 TYR QD 1 48 LYS HA 4.000 . 5.000 3.686 3.068 4.394 . 0 0 "[ . 1 . 2]" 1
311 1 48 LYS HB3 1 49 LYS H 4.000 . 6.000 3.967 2.890 4.287 . 0 0 "[ . 1 . 2]" 1
312 1 5 GLU H 1 5 GLU QG 4.000 . 5.000 2.926 1.853 4.390 . 0 0 "[ . 1 . 2]" 1
313 1 6 LEU H 1 6 LEU HG 4.000 . 5.000 3.220 2.207 4.937 . 0 0 "[ . 1 . 2]" 1
314 1 6 LEU HA 1 7 TYR H 3.000 . 3.500 2.540 2.148 3.523 0.023 9 0 "[ . 1 . 2]" 1
315 1 7 TYR H 1 7 TYR QD 4.000 . 5.000 2.854 1.886 4.211 . 0 0 "[ . 1 . 2]" 1
316 1 7 TYR HA 1 8 GLU H 3.000 . 3.500 2.517 2.117 3.525 0.025 10 0 "[ . 1 . 2]" 1
317 1 9 ILE H 1 9 ILE HB 4.000 . 5.000 3.545 2.544 3.871 . 0 0 "[ . 1 . 2]" 1
318 1 13 LYS QB 1 14 LEU H 4.000 . 5.000 3.389 2.178 4.031 . 0 0 "[ . 1 . 2]" 1
319 1 9 ILE H 1 9 ILE MD 4.000 . 5.000 3.675 2.854 4.193 . 0 0 "[ . 1 . 2]" 1
320 1 9 ILE H 1 9 ILE MG 4.000 . 5.000 2.953 2.147 4.082 . 0 0 "[ . 1 . 2]" 1
321 1 14 LEU H 1 14 LEU MD1 4.000 . 6.000 3.616 2.065 4.453 . 0 0 "[ . 1 . 2]" 1
322 1 9 ILE HA 1 10 ALA H 3.000 . 3.500 2.388 2.129 3.450 . 0 0 "[ . 1 . 2]" 1
323 1 8 GLU HA 1 9 ILE H 3.000 . 3.500 2.254 2.116 2.572 . 0 0 "[ . 1 . 2]" 1
324 1 13 LYS HA 1 14 LEU H 3.000 . 3.500 2.507 2.134 3.500 0.000 14 0 "[ . 1 . 2]" 1
325 1 14 LEU H 1 14 LEU MD2 4.000 . 6.000 3.379 1.789 4.571 0.011 17 0 "[ . 1 . 2]" 1
326 1 14 LEU HA 1 15 VAL H 3.000 . 3.500 2.508 2.132 3.527 0.027 8 0 "[ . 1 . 2]" 1
327 1 15 VAL H 1 15 VAL HB 4.000 . 5.000 3.118 2.494 3.965 . 0 0 "[ . 1 . 2]" 1
328 1 15 VAL H 1 15 VAL QG 3.000 . 3.500 2.096 1.817 2.787 . 0 0 "[ . 1 . 2]" 1
329 1 15 VAL HA 1 16 ARG H 4.000 . 5.000 2.698 2.138 3.592 . 0 0 "[ . 1 . 2]" 1
330 1 16 ARG H 1 16 ARG QG 4.000 . 5.000 3.347 2.282 4.396 . 0 0 "[ . 1 . 2]" 1
331 1 17 LYS H 1 17 LYS HG2 4.000 . 6.000 3.872 2.251 4.871 . 0 0 "[ . 1 . 2]" 1
332 1 17 LYS H 1 17 LYS HG3 4.000 . 6.000 3.656 2.166 4.749 . 0 0 "[ . 1 . 2]" 1
333 1 17 LYS H 1 17 LYS QD 4.000 . 5.000 4.147 1.918 5.178 0.178 16 0 "[ . 1 . 2]" 1
334 1 19 ARG HA 1 20 PHE H 2.000 . 2.700 2.233 2.111 2.498 . 0 0 "[ . 1 . 2]" 1
335 1 20 PHE H 1 20 PHE HB3 4.000 . 5.000 3.671 3.601 3.778 . 0 0 "[ . 1 . 2]" 1
336 1 20 PHE H 1 20 PHE QD 4.000 . 6.000 2.649 2.031 3.162 . 0 0 "[ . 1 . 2]" 1
337 1 20 PHE HA 1 21 CYS H 3.000 . 3.500 2.424 2.172 2.640 . 0 0 "[ . 1 . 2]" 1
338 1 21 CYS H 1 21 CYS HB2 3.000 . 3.500 2.598 2.404 2.826 . 0 0 "[ . 1 . 2]" 1
339 1 21 CYS H 1 21 CYS HB3 3.000 . 3.500 2.493 2.404 2.609 . 0 0 "[ . 1 . 2]" 1
340 1 23 ARG H 1 23 ARG HB2 3.000 . 3.500 2.540 2.361 2.655 . 0 0 "[ . 1 . 2]" 1
341 1 23 ARG H 1 23 ARG HG2 4.000 . 5.000 2.924 2.164 3.751 . 0 0 "[ . 1 . 2]" 1
342 1 24 CYS H 1 24 CYS HB3 4.000 . 5.000 3.663 3.588 3.701 . 0 0 "[ . 1 . 2]" 1
343 1 24 CYS H 1 24 CYS HB2 3.000 . 3.500 2.771 2.719 2.925 . 0 0 "[ . 1 . 2]" 1
344 1 26 PRO HA 1 27 GLY H 3.000 . 3.500 2.353 2.245 2.463 . 0 0 "[ . 1 . 2]" 1
345 1 28 VAL H 1 28 VAL MG1 4.000 . 5.000 3.950 3.914 3.977 . 0 0 "[ . 1 . 2]" 1
346 1 28 VAL H 1 28 VAL MG2 4.000 . 5.000 2.756 2.620 2.939 . 0 0 "[ . 1 . 2]" 1
347 1 28 VAL HA 1 29 PHE H 3.000 . 3.500 2.148 2.100 2.205 . 0 0 "[ . 1 . 2]" 1
348 1 29 PHE H 1 29 PHE HB2 4.000 . 5.000 3.596 3.575 3.612 . 0 0 "[ . 1 . 2]" 1
349 1 29 PHE H 1 29 PHE HB3 3.000 . 3.500 2.609 2.452 2.749 . 0 0 "[ . 1 . 2]" 1
350 1 29 PHE HA 1 30 LEU H 3.000 . 3.500 2.581 2.336 2.772 . 0 0 "[ . 1 . 2]" 1
351 1 30 LEU H 1 30 LEU HB3 3.000 . 3.500 2.615 2.475 2.763 . 0 0 "[ . 1 . 2]" 1
352 1 30 LEU H 1 30 LEU HB2 3.000 . 3.500 2.876 2.609 3.114 . 0 0 "[ . 1 . 2]" 1
353 1 30 LEU H 1 30 LEU MD2 4.000 . 5.000 4.454 4.325 4.621 . 0 0 "[ . 1 . 2]" 1
354 1 30 LEU H 1 30 LEU MD1 4.000 . 5.000 4.264 4.136 4.363 . 0 0 "[ . 1 . 2]" 1
355 1 30 LEU HA 1 31 ALA H 3.000 . 3.500 2.161 2.153 2.176 . 0 0 "[ . 1 . 2]" 1
356 1 31 ALA H 1 31 ALA MB 3.000 . 3.500 2.239 2.225 2.256 . 0 0 "[ . 1 . 2]" 1
357 1 31 ALA HA 1 32 GLU H 3.000 . 3.500 2.186 2.130 2.246 . 0 0 "[ . 1 . 2]" 1
358 1 32 GLU H 1 32 GLU HB2 3.000 . 3.500 2.719 2.561 2.861 . 0 0 "[ . 1 . 2]" 1
359 1 32 GLU H 1 32 GLU HB3 3.000 . 3.500 2.453 2.369 2.572 . 0 0 "[ . 1 . 2]" 1
360 1 32 GLU H 1 32 GLU HG2 4.000 . 5.000 4.391 4.329 4.488 . 0 0 "[ . 1 . 2]" 1
361 1 32 GLU H 1 32 GLU HG3 4.000 . 5.000 4.544 4.476 4.593 . 0 0 "[ . 1 . 2]" 1
362 1 32 GLU HA 1 33 HIS H 3.000 . 3.500 2.144 2.106 2.212 . 0 0 "[ . 1 . 2]" 1
363 1 33 HIS H 1 33 HIS HB3 4.000 . 5.000 3.761 3.633 3.870 . 0 0 "[ . 1 . 2]" 1
364 1 33 HIS H 1 33 HIS HB2 3.000 . 3.500 2.641 2.504 2.832 . 0 0 "[ . 1 . 2]" 1
365 1 36 ARG H 1 36 ARG HB3 4.000 . 5.000 3.545 3.437 3.666 . 0 0 "[ . 1 . 2]" 1
366 1 36 ARG H 1 36 ARG HG2 4.000 . 5.000 2.842 2.722 2.991 . 0 0 "[ . 1 . 2]" 1
367 1 36 ARG H 1 48 LYS HG2 4.000 . 5.000 3.400 3.057 4.963 . 0 0 "[ . 1 . 2]" 1
368 1 36 ARG H 1 36 ARG HG3 4.000 . 5.000 3.589 3.246 3.811 . 0 0 "[ . 1 . 2]" 1
369 1 35 ASP HB3 1 36 ARG H 4.000 . 5.000 3.609 2.694 4.223 . 0 0 "[ . 1 . 2]" 1
370 1 36 ARG HA 1 37 TYR H 3.000 . 3.500 2.461 2.331 2.673 . 0 0 "[ . 1 . 2]" 1
371 1 37 TYR H 1 37 TYR HB2 3.000 . 3.500 2.567 2.386 2.772 . 0 0 "[ . 1 . 2]" 1
372 1 37 TYR HA 1 38 SER H 3.000 . 3.500 2.290 2.214 2.384 . 0 0 "[ . 1 . 2]" 1
373 1 38 SER HA 1 39 CYS H 3.000 . 3.500 2.326 2.208 2.424 . 0 0 "[ . 1 . 2]" 1
374 1 39 CYS H 1 39 CYS HB3 3.000 . 3.500 2.728 2.603 2.877 . 0 0 "[ . 1 . 2]" 1
375 1 39 CYS H 1 39 CYS HB2 3.000 . 3.500 3.291 3.209 3.364 . 0 0 "[ . 1 . 2]" 1
376 1 39 CYS HA 1 40 GLY H 3.000 . 3.500 2.234 2.169 2.313 . 0 0 "[ . 1 . 2]" 1
377 1 41 ARG H 1 41 ARG HB3 4.000 . 5.000 3.650 3.154 4.182 . 0 0 "[ . 1 . 2]" 1
378 1 41 ARG H 1 41 ARG HD2 4.000 . 6.000 4.643 2.538 5.767 . 0 0 "[ . 1 . 2]" 1
379 1 42 CYS H 1 42 CYS HB2 4.000 . 5.000 3.877 3.708 3.986 . 0 0 "[ . 1 . 2]" 1
380 1 42 CYS H 1 42 CYS HB3 4.000 . 5.000 3.062 2.820 3.338 . 0 0 "[ . 1 . 2]" 1
381 1 44 TYR H 1 44 TYR HB2 3.000 . 3.500 2.574 2.450 2.688 . 0 0 "[ . 1 . 2]" 1
382 1 44 TYR H 1 44 TYR HB3 3.000 . 3.500 2.574 2.488 2.661 . 0 0 "[ . 1 . 2]" 1
383 1 44 TYR H 1 44 TYR QD 4.000 . 5.000 4.234 4.191 4.264 . 0 0 "[ . 1 . 2]" 1
384 1 44 TYR HA 1 45 THR H 2.000 . 2.700 2.136 2.112 2.186 . 0 0 "[ . 1 . 2]" 1
385 1 45 THR H 1 45 THR HB 3.000 . 3.500 2.742 2.584 2.866 . 0 0 "[ . 1 . 2]" 1
386 1 45 THR H 1 45 THR MG 4.000 . 5.000 3.903 3.830 3.958 . 0 0 "[ . 1 . 2]" 1
387 1 45 THR HA 1 46 GLU H 3.000 . 3.500 2.174 2.111 2.254 . 0 0 "[ . 1 . 2]" 1
388 1 46 GLU H 1 46 GLU QB 3.000 . 3.500 2.600 2.411 2.832 . 0 0 "[ . 1 . 2]" 1
389 1 46 GLU HA 1 47 PHE H 3.000 . 3.500 2.236 2.139 2.501 . 0 0 "[ . 1 . 2]" 1
390 1 47 PHE H 1 47 PHE HB3 4.000 . 5.000 3.611 3.584 3.694 . 0 0 "[ . 1 . 2]" 1
391 1 47 PHE H 1 47 PHE HB2 3.000 . 3.500 2.434 2.364 2.515 . 0 0 "[ . 1 . 2]" 1
392 1 47 PHE H 1 47 PHE QD 4.000 . 5.000 2.660 2.278 2.984 . 0 0 "[ . 1 . 2]" 1
393 1 47 PHE HA 1 48 LYS H 3.000 . 3.500 2.268 2.194 2.335 . 0 0 "[ . 1 . 2]" 1
394 1 48 LYS H 1 48 LYS HB2 3.000 . 3.500 2.202 2.092 2.370 . 0 0 "[ . 1 . 2]" 1
395 1 36 ARG HG2 1 48 LYS H 4.000 . 5.000 5.010 4.583 5.158 0.158 19 0 "[ . 1 . 2]" 1
396 1 48 LYS H 1 48 LYS HG3 4.000 . 5.000 3.954 2.748 4.411 . 0 0 "[ . 1 . 2]" 1
397 1 4 ARG HA 1 5 GLU H 3.000 . 3.500 2.306 2.110 3.341 . 0 0 "[ . 1 . 2]" 1
398 1 48 LYS HA 1 49 LYS H 3.000 . 3.500 2.337 2.121 3.495 . 0 0 "[ . 1 . 2]" 1
399 1 50 ALA HA 1 51 LYS H 4.000 . 5.000 2.552 2.096 3.526 . 0 0 "[ . 1 . 2]" 1
400 1 5 GLU H 1 6 LEU H 3.000 . 3.500 2.839 1.785 3.599 0.099 9 0 "[ . 1 . 2]" 1
401 1 5 GLU HB3 1 6 LEU H 4.000 . 5.000 3.695 2.186 4.475 . 0 0 "[ . 1 . 2]" 1
402 1 5 GLU QG 1 6 LEU H 4.000 . 6.000 3.825 1.935 4.513 . 0 0 "[ . 1 . 2]" 1
403 1 7 TYR H 1 8 GLU H 4.000 . 5.000 3.851 1.784 4.617 0.016 15 0 "[ . 1 . 2]" 1
404 1 7 TYR HB2 1 8 GLU H 4.000 . 5.000 3.567 2.280 4.500 . 0 0 "[ . 1 . 2]" 1
405 1 7 TYR HB3 1 8 GLU H 4.000 . 5.000 3.556 1.883 4.479 . 0 0 "[ . 1 . 2]" 1
406 1 5 GLU HB2 1 6 LEU H 4.000 . 5.000 3.462 1.773 4.606 0.027 8 0 "[ . 1 . 2]" 1
407 1 8 GLU QG 1 9 ILE H 4.000 . 6.000 4.078 3.225 4.796 . 0 0 "[ . 1 . 2]" 1
408 1 9 ILE H 1 10 ALA H 4.000 . 6.000 4.084 1.767 4.612 0.033 11 0 "[ . 1 . 2]" 1
409 1 9 ILE HB 1 10 ALA H 4.000 . 5.000 3.341 1.982 4.448 . 0 0 "[ . 1 . 2]" 1
410 1 9 ILE MD 1 10 ALA H 4.000 . 6.000 4.594 3.744 5.580 . 0 0 "[ . 1 . 2]" 1
411 1 15 VAL HB 1 16 ARG H 4.000 . 5.000 3.597 2.316 4.460 . 0 0 "[ . 1 . 2]" 1
412 1 20 PHE HB3 1 21 CYS H 3.000 . 3.500 2.495 2.052 3.080 . 0 0 "[ . 1 . 2]" 1
413 1 20 PHE HB2 1 21 CYS H 4.000 . 5.000 3.621 3.178 4.163 . 0 0 "[ . 1 . 2]" 1
414 1 20 PHE QD 1 21 CYS H 4.000 . 5.000 3.805 3.546 4.091 . 0 0 "[ . 1 . 2]" 1
415 1 23 ARG H 1 24 CYS H 3.000 . 3.500 2.447 2.285 2.614 . 0 0 "[ . 1 . 2]" 1
416 1 23 ARG H 1 25 GLY H 4.000 . 5.000 3.692 3.453 3.840 . 0 0 "[ . 1 . 2]" 1
417 1 22 PRO HD2 1 23 ARG H 4.000 . 5.000 3.331 3.099 3.578 . 0 0 "[ . 1 . 2]" 1
418 1 22 PRO HG3 1 23 ARG H 4.000 . 5.000 4.530 3.813 4.674 . 0 0 "[ . 1 . 2]" 1
419 1 22 PRO HG2 1 23 ARG H 4.000 . 5.000 3.669 2.217 4.012 . 0 0 "[ . 1 . 2]" 1
420 1 23 ARG HB2 1 24 CYS H 3.000 . 3.500 2.641 2.186 3.033 . 0 0 "[ . 1 . 2]" 1
421 1 23 ARG HB3 1 24 CYS H 4.000 . 5.000 3.706 3.476 3.980 . 0 0 "[ . 1 . 2]" 1
422 1 24 CYS H 1 25 GLY H 3.000 . 3.500 2.575 2.396 2.748 . 0 0 "[ . 1 . 2]" 1
423 1 20 PHE HB3 1 25 GLY H 4.000 . 6.000 4.577 4.194 5.154 . 0 0 "[ . 1 . 2]" 1
424 1 27 GLY H 1 28 VAL H 4.000 . 5.000 2.474 2.253 2.686 . 0 0 "[ . 1 . 2]" 1
425 1 28 VAL H 1 29 PHE H 4.000 . 6.000 4.020 3.808 4.328 . 0 0 "[ . 1 . 2]" 1
426 1 28 VAL HB 1 29 PHE H 4.000 . 6.000 4.298 4.021 4.390 . 0 0 "[ . 1 . 2]" 1
427 1 28 VAL MG1 1 29 PHE H 4.000 . 5.000 3.111 2.508 3.359 . 0 0 "[ . 1 . 2]" 1
428 1 28 VAL MG2 1 29 PHE H 4.000 . 5.000 4.238 4.042 4.340 . 0 0 "[ . 1 . 2]" 1
429 1 20 PHE QE 1 30 LEU H 4.000 . 6.000 4.879 3.636 5.625 . 0 0 "[ . 1 . 2]" 1
430 1 29 PHE QD 1 30 LEU H 4.000 . 6.000 2.927 2.455 3.541 . 0 0 "[ . 1 . 2]" 1
431 1 29 PHE HB2 1 30 LEU H 4.000 . 5.000 2.143 1.792 2.596 0.008 13 0 "[ . 1 . 2]" 1
432 1 21 CYS HB2 1 30 LEU H 4.000 . 5.000 4.802 4.474 5.039 0.039 17 0 "[ . 1 . 2]" 1
433 1 31 ALA H 1 32 GLU H 4.000 . 5.000 4.266 4.101 4.466 . 0 0 "[ . 1 . 2]" 1
434 1 30 LEU H 1 31 ALA H 4.000 . 5.000 4.209 4.007 4.410 . 0 0 "[ . 1 . 2]" 1
435 1 30 LEU MD1 1 31 ALA H 4.000 . 5.000 2.834 2.594 3.068 . 0 0 "[ . 1 . 2]" 1
436 1 30 LEU MD2 1 31 ALA H 4.000 . 6.000 4.886 4.709 5.058 . 0 0 "[ . 1 . 2]" 1
437 1 31 ALA MB 1 32 GLU H 4.000 . 5.000 3.474 3.302 3.584 . 0 0 "[ . 1 . 2]" 1
438 1 32 GLU HB2 1 33 HIS H 4.000 . 5.000 4.317 4.114 4.565 . 0 0 "[ . 1 . 2]" 1
439 1 32 GLU HB3 1 33 HIS H 4.000 . 5.000 4.326 4.139 4.480 . 0 0 "[ . 1 . 2]" 1
440 1 32 GLU HG2 1 33 HIS H 4.000 . 5.000 3.463 2.819 4.110 . 0 0 "[ . 1 . 2]" 1
441 1 32 GLU HG3 1 33 HIS H 4.000 . 5.000 3.430 2.949 4.066 . 0 0 "[ . 1 . 2]" 1
442 1 35 ASP H 1 36 ARG H 3.000 . 3.500 2.363 2.137 2.498 . 0 0 "[ . 1 . 2]" 1
443 1 34 ALA MB 1 35 ASP H 3.000 . 3.500 2.835 2.637 2.980 . 0 0 "[ . 1 . 2]" 1
444 1 36 ARG HB3 1 37 TYR H 4.000 . 5.000 3.656 3.429 3.832 . 0 0 "[ . 1 . 2]" 1
445 1 36 ARG HB2 1 37 TYR H 3.000 . 3.500 2.250 1.896 2.467 . 0 0 "[ . 1 . 2]" 1
446 1 37 TYR H 1 48 LYS HG2 4.000 . 5.000 4.146 3.686 5.012 0.012 19 0 "[ . 1 . 2]" 1
447 1 36 ARG HG3 1 37 TYR H 4.000 . 5.000 3.447 2.760 3.830 . 0 0 "[ . 1 . 2]" 1
448 1 37 TYR QD 1 38 SER H 4.000 . 5.000 4.250 3.915 4.540 . 0 0 "[ . 1 . 2]" 1
449 1 37 TYR HB3 1 38 SER H 4.000 . 5.000 2.931 2.641 3.304 . 0 0 "[ . 1 . 2]" 1
450 1 37 TYR HB2 1 38 SER H 4.000 . 5.000 3.872 3.614 4.258 . 0 0 "[ . 1 . 2]" 1
451 1 38 SER HB2 1 39 CYS H 4.000 . 5.000 3.706 2.573 4.164 . 0 0 "[ . 1 . 2]" 1
452 1 38 SER HB3 1 39 CYS H 4.000 . 5.000 3.730 3.400 4.026 . 0 0 "[ . 1 . 2]" 1
453 1 42 CYS H 1 43 GLY H 3.000 . 3.500 1.910 1.711 2.363 0.089 13 0 "[ . 1 . 2]" 1
454 1 41 ARG H 1 43 GLY H 4.000 . 5.000 3.026 2.146 4.085 . 0 0 "[ . 1 . 2]" 1
455 1 42 CYS HB2 1 43 GLY H 4.000 . 6.000 4.373 4.246 4.496 . 0 0 "[ . 1 . 2]" 1
456 1 43 GLY H 1 44 TYR H 3.000 . 3.500 2.511 2.353 2.684 . 0 0 "[ . 1 . 2]" 1
457 1 42 CYS H 1 44 TYR H 4.000 . 5.000 3.403 3.150 3.674 . 0 0 "[ . 1 . 2]" 1
458 1 44 TYR QE 1 45 THR H 4.000 . 6.000 4.910 4.518 5.241 . 0 0 "[ . 1 . 2]" 1
459 1 44 TYR HB2 1 45 THR H 4.000 . 5.000 4.376 4.229 4.481 . 0 0 "[ . 1 . 2]" 1
460 1 44 TYR HB3 1 45 THR H 4.000 . 6.000 4.305 4.131 4.392 . 0 0 "[ . 1 . 2]" 1
461 1 45 THR H 1 46 GLU H 4.000 . 5.000 4.268 4.079 4.441 . 0 0 "[ . 1 . 2]" 1
462 1 45 THR HB 1 46 GLU H 4.000 . 5.000 4.135 3.863 4.355 . 0 0 "[ . 1 . 2]" 1
463 1 45 THR MG 1 46 GLU H 3.000 . 3.500 2.683 2.254 3.180 . 0 0 "[ . 1 . 2]" 1
464 1 46 GLU HG3 1 47 PHE H 4.000 . 6.000 3.004 1.900 3.870 . 0 0 "[ . 1 . 2]" 1
465 1 47 PHE QD 1 48 LYS H 3.000 . 3.500 3.558 3.519 3.628 0.128 19 0 "[ . 1 . 2]" 1
466 1 47 PHE H 1 48 LYS H 4.000 . 6.000 4.620 4.561 4.660 . 0 0 "[ . 1 . 2]" 1
467 1 47 PHE HB3 1 48 LYS H 4.000 . 5.000 2.765 2.613 3.079 . 0 0 "[ . 1 . 2]" 1
468 1 36 ARG H 1 37 TYR H 4.000 . 6.000 4.341 4.317 4.362 . 0 0 "[ . 1 . 2]" 1
469 1 20 PHE HA 1 30 LEU H 4.000 . 5.000 2.580 1.889 3.240 . 0 0 "[ . 1 . 2]" 1
470 1 24 CYS HB3 1 28 VAL H 4.000 . 6.000 4.105 3.818 4.520 . 0 0 "[ . 1 . 2]" 1
471 1 24 CYS HB2 1 28 VAL H 4.000 . 6.000 4.353 4.094 4.628 . 0 0 "[ . 1 . 2]" 1
472 1 21 CYS H 1 29 PHE HA 4.000 . 5.000 3.227 2.428 3.941 . 0 0 "[ . 1 . 2]" 1
473 1 39 CYS H 1 44 TYR QD 4.000 . 5.000 4.778 4.453 5.053 0.053 14 0 "[ . 1 . 2]" 1
474 1 39 CYS HB3 1 43 GLY H 3.000 . 3.500 3.502 3.432 3.543 0.043 20 0 "[ . 1 . 2]" 1
475 1 39 CYS HB3 1 44 TYR H 3.000 . 3.500 2.220 2.158 2.320 . 0 0 "[ . 1 . 2]" 1
476 1 39 CYS HB3 1 42 CYS H 4.000 . 5.000 3.787 3.386 4.129 . 0 0 "[ . 1 . 2]" 1
477 1 39 CYS HB2 1 42 CYS H 4.000 . 5.000 4.984 4.621 5.282 0.282 16 0 "[ . 1 . 2]" 1
478 1 31 ALA H 1 39 CYS HA 4.000 . 5.000 3.299 3.020 3.621 . 0 0 "[ . 1 . 2]" 1
479 1 31 ALA H 1 37 TYR HB3 4.000 . 6.000 4.884 4.487 5.317 . 0 0 "[ . 1 . 2]" 1
480 1 31 ALA H 1 39 CYS HB2 4.000 . 6.000 4.223 3.865 4.505 . 0 0 "[ . 1 . 2]" 1
481 1 31 ALA H 1 38 SER H 4.000 . 5.000 3.402 3.120 3.564 . 0 0 "[ . 1 . 2]" 1
482 1 32 GLU HA 1 38 SER H 4.000 . 5.000 3.866 3.539 4.260 . 0 0 "[ . 1 . 2]" 1
483 1 30 LEU MD1 1 38 SER H 4.000 . 5.000 3.214 2.941 3.600 . 0 0 "[ . 1 . 2]" 1
484 1 30 LEU HG 1 38 SER H 4.000 . 5.000 3.234 2.991 3.573 . 0 0 "[ . 1 . 2]" 1
485 1 31 ALA MB 1 38 SER H 4.000 . 5.000 2.792 2.456 3.189 . 0 0 "[ . 1 . 2]" 1
486 1 30 LEU HA 1 38 SER H 4.000 . 5.000 4.594 4.329 4.913 . 0 0 "[ . 1 . 2]" 1
487 1 33 HIS H 1 38 SER H 4.000 . 6.000 4.407 3.979 4.722 . 0 0 "[ . 1 . 2]" 1
488 1 39 CYS H 1 45 THR MG 4.000 . 6.000 4.523 4.208 4.935 . 0 0 "[ . 1 . 2]" 1
489 1 38 SER HA 1 46 GLU H 4.000 . 5.000 3.705 3.301 4.155 . 0 0 "[ . 1 . 2]" 1
490 1 37 TYR H 1 46 GLU H 4.000 . 5.000 3.107 2.696 3.450 . 0 0 "[ . 1 . 2]" 1
491 1 37 TYR QD 1 46 GLU H 4.000 . 6.000 4.009 3.590 4.599 . 0 0 "[ . 1 . 2]" 1
492 1 44 TYR QD 1 46 GLU H 4.000 . 6.000 4.578 3.584 5.112 . 0 0 "[ . 1 . 2]" 1
493 1 36 ARG QD 1 46 GLU H 4.000 . 5.000 4.381 3.707 4.922 . 0 0 "[ . 1 . 2]" 1
494 1 37 TYR HB2 1 46 GLU H 4.000 . 6.000 2.780 2.400 3.056 . 0 0 "[ . 1 . 2]" 1
495 1 37 TYR H 1 48 LYS H 4.000 . 5.000 4.218 3.845 4.562 . 0 0 "[ . 1 . 2]" 1
496 1 36 ARG HA 1 48 LYS H 3.000 . 3.500 2.275 1.917 2.900 . 0 0 "[ . 1 . 2]" 1
497 1 33 HIS H 1 37 TYR HA 4.000 . 5.000 2.774 2.576 3.063 . 0 0 "[ . 1 . 2]" 1
498 1 33 HIS H 1 36 ARG H 4.000 . 5.000 3.420 3.282 3.532 . 0 0 "[ . 1 . 2]" 1
499 1 33 HIS HB3 1 36 ARG H 4.000 . 5.000 3.464 3.144 3.733 . 0 0 "[ . 1 . 2]" 1
500 1 33 HIS HB2 1 36 ARG H 3.000 . 3.500 2.386 2.018 2.591 . 0 0 "[ . 1 . 2]" 1
501 1 33 HIS HD2 1 38 SER H 4.000 . 5.000 3.384 2.599 3.915 . 0 0 "[ . 1 . 2]" 1
502 1 33 HIS HD2 1 36 ARG H 4.000 . 6.000 4.747 4.366 5.088 . 0 0 "[ . 1 . 2]" 1
503 1 33 HIS H 1 33 HIS HD2 4.000 . 5.000 3.136 2.590 3.699 . 0 0 "[ . 1 . 2]" 1
504 1 21 CYS H 1 30 LEU HB2 4.000 . 5.000 2.814 2.123 3.493 . 0 0 "[ . 1 . 2]" 1
505 1 21 CYS HB2 1 24 CYS H 4.000 . 5.000 4.533 4.258 4.731 . 0 0 "[ . 1 . 2]" 1
506 1 21 CYS HB3 1 24 CYS H 3.000 . 3.500 3.054 2.760 3.279 . 0 0 "[ . 1 . 2]" 1
507 1 21 CYS HA 1 30 LEU H 4.000 . 6.000 5.607 5.020 6.059 0.059 17 0 "[ . 1 . 2]" 1
508 1 31 ALA MB 1 33 HIS H 4.000 . 6.000 4.737 4.041 5.217 . 0 0 "[ . 1 . 2]" 1
509 1 33 HIS H 1 48 LYS HG2 4.000 . 6.000 4.579 3.865 5.997 . 0 0 "[ . 1 . 2]" 1
510 1 37 TYR H 1 46 GLU QB 4.000 . 5.000 3.660 3.205 4.139 . 0 0 "[ . 1 . 2]" 1
511 1 37 TYR H 1 48 LYS HG3 4.000 . 6.000 5.704 4.353 6.028 0.028 1 0 "[ . 1 . 2]" 1
512 1 30 LEU MD1 1 39 CYS H 4.000 . 5.000 3.695 3.401 3.953 . 0 0 "[ . 1 . 2]" 1
513 1 28 VAL MG1 1 41 ARG H 4.000 . 5.000 5.029 4.778 5.135 0.135 16 0 "[ . 1 . 2]" 1
514 1 41 ARG H 1 42 CYS H 3.000 . 3.500 2.723 1.763 3.554 0.054 14 0 "[ . 1 . 2]" 1
515 1 41 ARG HB2 1 42 CYS H 4.000 . 5.000 3.289 2.299 4.087 . 0 0 "[ . 1 . 2]" 1
516 1 41 ARG HB3 1 42 CYS H 4.000 . 5.000 2.885 2.106 3.741 . 0 0 "[ . 1 . 2]" 1
517 1 42 CYS H 1 43 GLY HA2 4.000 . 5.000 4.196 4.001 4.608 . 0 0 "[ . 1 . 2]" 1
518 1 30 LEU MD1 1 44 TYR H 4.000 . 6.000 4.848 4.627 5.019 . 0 0 "[ . 1 . 2]" 1
519 1 20 PHE H 1 30 LEU MD2 4.000 . 6.000 4.683 3.934 6.020 0.020 13 0 "[ . 1 . 2]" 1
520 1 36 ARG HB2 1 48 LYS H 4.000 . 6.000 3.619 3.337 4.280 . 0 0 "[ . 1 . 2]" 1
521 1 33 HIS H 1 37 TYR QD 4.000 . 6.000 4.217 3.888 4.968 . 0 0 "[ . 1 . 2]" 1
522 1 39 CYS H 1 44 TYR H 4.000 . 5.000 3.847 3.599 4.054 . 0 0 "[ . 1 . 2]" 1
523 1 20 PHE QD 1 30 LEU H 4.000 . 5.000 3.525 2.035 4.630 . 0 0 "[ . 1 . 2]" 1
524 1 21 CYS HA 1 23 ARG H 4.000 . 5.000 4.482 4.076 4.980 . 0 0 "[ . 1 . 2]" 1
525 1 21 CYS HA 1 25 GLY H 4.000 . 6.000 5.137 5.073 5.259 . 0 0 "[ . 1 . 2]" 1
526 1 21 CYS H 1 25 GLY HA3 4.000 . 6.000 4.209 3.831 4.653 . 0 0 "[ . 1 . 2]" 1
527 1 22 PRO HD2 1 24 CYS H 4.000 . 5.000 4.705 4.307 5.001 0.001 3 0 "[ . 1 . 2]" 1
528 1 30 LEU HG 1 39 CYS H 4.000 . 6.000 5.925 5.580 6.055 0.055 17 0 "[ . 1 . 2]" 1
529 1 31 ALA MB 1 39 CYS H 4.000 . 6.000 4.610 4.198 5.116 . 0 0 "[ . 1 . 2]" 1
530 1 38 SER HA 1 45 THR H 4.000 . 6.000 4.763 4.441 5.105 . 0 0 "[ . 1 . 2]" 1
531 1 39 CYS H 1 43 GLY H 4.000 . 6.000 4.547 4.311 4.794 . 0 0 "[ . 1 . 2]" 1
532 1 39 CYS HA 1 44 TYR H 4.000 . 5.000 5.025 4.958 5.076 0.076 4 0 "[ . 1 . 2]" 1
533 1 1 MET QB 1 1 MET ME 4.000 . 5.000 3.393 1.930 3.713 . 0 0 "[ . 1 . 2]" 1
534 1 4 ARG H 1 4 ARG QB 2.000 . 2.700 2.470 2.231 2.736 0.036 7 0 "[ . 1 . 2]" 1
535 1 4 ARG QB 1 4 ARG QG 2.000 . 2.700 2.066 1.988 2.095 . 0 0 "[ . 1 . 2]" 1
536 1 4 ARG QB 1 5 GLU H 4.000 . 5.000 3.464 2.258 4.026 . 0 0 "[ . 1 . 2]" 1
537 1 5 GLU QB 1 6 LEU H 4.000 . 5.000 3.062 1.755 4.042 0.045 8 0 "[ . 1 . 2]" 1
538 1 6 LEU H 1 6 LEU QB 3.000 . 3.500 2.851 2.373 3.357 . 0 0 "[ . 1 . 2]" 1
539 1 6 LEU H 1 6 LEU QD 4.000 . 6.000 3.045 2.143 4.151 . 0 0 "[ . 1 . 2]" 1
540 1 6 LEU HA 1 6 LEU QD 4.000 . 5.000 2.273 1.977 3.420 . 0 0 "[ . 1 . 2]" 1
541 1 6 LEU QB 1 6 LEU HG 2.000 . 2.700 2.374 2.346 2.434 . 0 0 "[ . 1 . 2]" 1
542 1 6 LEU QB 1 7 TYR QB 4.000 . 6.000 4.602 3.666 5.209 . 0 0 "[ . 1 . 2]" 1
543 1 6 LEU QD 1 7 TYR H 4.000 . 6.000 3.546 1.982 4.396 . 0 0 "[ . 1 . 2]" 1
544 1 7 TYR H 1 7 TYR QB 3.000 . 3.500 2.810 2.274 3.382 . 0 0 "[ . 1 . 2]" 1
545 1 7 TYR QB 1 8 GLU H 4.000 . 5.000 2.995 1.862 3.754 . 0 0 "[ . 1 . 2]" 1
546 1 8 GLU QB 1 9 ILE H 3.000 . 3.500 2.999 2.111 3.682 0.182 17 0 "[ . 1 . 2]" 1
547 1 9 ILE H 1 9 ILE QG 4.000 . 5.000 2.218 1.820 2.946 . 0 0 "[ . 1 . 2]" 1
548 1 9 ILE QG 1 9 ILE MG 3.000 . 3.500 2.348 2.295 2.395 . 0 0 "[ . 1 . 2]" 1
549 1 14 LEU H 1 14 LEU QD 4.000 . 5.000 2.898 1.785 3.832 0.015 17 0 "[ . 1 . 2]" 1
550 1 14 LEU HA 1 14 LEU QD 4.000 . 5.000 2.383 1.902 3.439 . 0 0 "[ . 1 . 2]" 1
551 1 14 LEU QB 1 14 LEU HG 2.000 . 2.700 2.355 2.167 2.441 . 0 0 "[ . 1 . 2]" 1
552 1 14 LEU QB 1 15 VAL H 4.000 . 5.000 3.333 1.882 4.021 . 0 0 "[ . 1 . 2]" 1
553 1 14 LEU QD 1 15 VAL H 4.000 . 6.000 3.674 2.246 4.404 . 0 0 "[ . 1 . 2]" 1
554 1 16 ARG H 1 16 ARG QB 3.000 . 3.500 2.610 2.194 3.409 . 0 0 "[ . 1 . 2]" 1
555 1 16 ARG QB 1 16 ARG QG 2.000 . 2.700 2.062 1.993 2.095 . 0 0 "[ . 1 . 2]" 1
556 1 17 LYS H 1 17 LYS QB 3.000 . 3.500 2.410 2.184 3.016 . 0 0 "[ . 1 . 2]" 1
557 1 17 LYS H 1 17 LYS QG 4.000 . 5.000 3.217 2.132 4.249 . 0 0 "[ . 1 . 2]" 1
558 1 17 LYS QB 1 17 LYS QD 2.000 . 2.700 2.239 2.114 2.397 . 0 0 "[ . 1 . 2]" 1
559 1 17 LYS QB 1 17 LYS QE 4.000 . 5.000 3.288 1.900 3.864 . 0 0 "[ . 1 . 2]" 1
560 1 19 ARG H 1 19 ARG QB 3.000 . 3.500 2.471 2.220 2.723 . 0 0 "[ . 1 . 2]" 1
561 1 19 ARG H 1 19 ARG QG 4.000 . 5.000 2.758 2.112 4.012 . 0 0 "[ . 1 . 2]" 1
562 1 19 ARG HA 1 19 ARG QG 3.000 . 3.500 2.498 2.298 2.997 . 0 0 "[ . 1 . 2]" 1
563 1 19 ARG HA 1 19 ARG QD 4.000 . 5.000 3.763 2.081 4.253 . 0 0 "[ . 1 . 2]" 1
564 1 19 ARG QB 1 19 ARG QG 2.000 . 2.700 2.073 2.000 2.095 . 0 0 "[ . 1 . 2]" 1
565 1 19 ARG QB 1 20 PHE H 4.000 . 5.000 3.013 2.205 3.916 . 0 0 "[ . 1 . 2]" 1
566 1 19 ARG QB 1 30 LEU MD2 4.000 . 5.000 2.774 1.914 3.719 . 0 0 "[ . 1 . 2]" 1
567 1 19 ARG QG 1 20 PHE H 4.000 . 5.000 4.001 2.677 4.768 . 0 0 "[ . 1 . 2]" 1
568 1 19 ARG QD 1 30 LEU MD2 4.000 . 6.000 3.989 2.443 4.989 . 0 0 "[ . 1 . 2]" 1
569 1 22 PRO QB 1 23 ARG QD 4.000 . 5.000 3.801 2.686 4.654 . 0 0 "[ . 1 . 2]" 1
570 1 22 PRO HD2 1 23 ARG QG 4.000 . 5.000 4.704 4.134 5.026 0.026 9 0 "[ . 1 . 2]" 1
571 1 22 PRO HD3 1 23 ARG QG 4.000 . 6.000 5.784 5.203 6.052 0.052 7 0 "[ . 1 . 2]" 1
572 1 23 ARG H 1 23 ARG QG 4.000 . 5.000 2.438 2.149 2.742 . 0 0 "[ . 1 . 2]" 1
573 1 23 ARG H 1 23 ARG QD 4.000 . 6.000 3.944 3.186 4.517 . 0 0 "[ . 1 . 2]" 1
574 1 23 ARG HA 1 23 ARG QG 3.000 . 3.500 2.712 2.305 3.132 . 0 0 "[ . 1 . 2]" 1
575 1 23 ARG HA 1 23 ARG QD 4.000 . 5.000 3.091 2.006 4.230 . 0 0 "[ . 1 . 2]" 1
576 1 25 GLY HA2 1 26 PRO QD 3.000 . 3.500 3.516 3.477 3.536 0.036 20 0 "[ . 1 . 2]" 1
577 1 25 GLY HA3 1 26 PRO QD 3.000 . 3.500 2.275 2.072 2.489 . 0 0 "[ . 1 . 2]" 1
578 1 28 VAL MG1 1 41 ARG QG 4.000 . 6.000 2.799 1.843 4.340 . 0 0 "[ . 1 . 2]" 1
579 1 28 VAL MG1 1 41 ARG QD 4.000 . 5.000 3.620 2.483 4.477 . 0 0 "[ . 1 . 2]" 1
580 1 28 VAL MG2 1 41 ARG QB 4.000 . 6.000 3.301 2.879 3.724 . 0 0 "[ . 1 . 2]" 1
581 1 30 LEU MD1 1 38 SER QB 4.000 . 5.000 4.428 4.226 4.640 . 0 0 "[ . 1 . 2]" 1
582 1 32 GLU H 1 32 GLU QB 3.000 . 3.500 2.279 2.241 2.327 . 0 0 "[ . 1 . 2]" 1
583 1 32 GLU HA 1 48 LYS QE 4.000 . 6.000 4.032 3.600 4.601 . 0 0 "[ . 1 . 2]" 1
584 1 32 GLU QB 1 33 HIS H 4.000 . 5.000 3.849 3.700 4.007 . 0 0 "[ . 1 . 2]" 1
585 1 32 GLU QB 1 37 TYR QD 4.000 . 5.000 2.735 2.360 3.331 . 0 0 "[ . 1 . 2]" 1
586 1 32 GLU HG2 1 48 LYS QE 4.000 . 5.000 3.018 2.464 3.571 . 0 0 "[ . 1 . 2]" 1
587 1 32 GLU HG3 1 48 LYS QE 3.000 . 3.500 2.312 1.876 3.514 0.014 19 0 "[ . 1 . 2]" 1
588 1 33 HIS HB2 1 35 ASP QB 4.000 . 5.000 3.551 3.028 5.058 0.058 1 0 "[ . 1 . 2]" 1
589 1 33 HIS HB3 1 35 ASP QB 4.000 . 5.000 3.731 3.050 4.861 . 0 0 "[ . 1 . 2]" 1
590 1 33 HIS HD2 1 38 SER QB 4.000 . 5.000 3.057 2.476 3.859 . 0 0 "[ . 1 . 2]" 1
591 1 34 ALA MB 1 35 ASP QB 4.000 . 6.000 4.219 3.507 4.531 . 0 0 "[ . 1 . 2]" 1
592 1 34 ALA MB 1 48 LYS QE 4.000 . 6.000 4.471 3.970 5.005 . 0 0 "[ . 1 . 2]" 1
593 1 35 ASP H 1 35 ASP QB 3.000 . 3.500 2.411 2.293 2.741 . 0 0 "[ . 1 . 2]" 1
594 1 35 ASP QB 1 36 ARG H 4.000 . 5.000 2.794 2.540 3.803 . 0 0 "[ . 1 . 2]" 1
595 1 35 ASP QB 1 36 ARG HG2 4.000 . 5.000 2.624 2.228 4.101 . 0 0 "[ . 1 . 2]" 1
596 1 36 ARG H 1 48 LYS QE 4.000 . 5.000 4.307 3.767 5.017 0.017 10 0 "[ . 1 . 2]" 1
597 1 36 ARG HG3 1 38 SER QB 4.000 . 5.000 3.409 2.981 3.836 . 0 0 "[ . 1 . 2]" 1
598 1 36 ARG QD 1 38 SER QB 4.000 . 5.000 4.143 2.967 4.818 . 0 0 "[ . 1 . 2]" 1
599 1 37 TYR HB2 1 46 GLU QG 4.000 . 6.000 4.184 3.430 4.568 . 0 0 "[ . 1 . 2]" 1
600 1 37 TYR HB3 1 38 SER QB 4.000 . 6.000 5.108 4.897 5.444 . 0 0 "[ . 1 . 2]" 1
601 1 37 TYR QE 1 48 LYS QE 4.000 . 5.000 3.157 2.614 3.689 . 0 0 "[ . 1 . 2]" 1
602 1 38 SER QB 1 39 CYS H 4.000 . 5.000 3.247 2.531 3.645 . 0 0 "[ . 1 . 2]" 1
603 1 38 SER QB 1 39 CYS HA 4.000 . 6.000 4.371 4.246 4.493 . 0 0 "[ . 1 . 2]" 1
604 1 38 SER QB 1 45 THR HA 4.000 . 5.000 3.934 3.414 4.394 . 0 0 "[ . 1 . 2]" 1
605 1 38 SER QB 1 45 THR MG 4.000 . 5.000 2.955 2.246 3.534 . 0 0 "[ . 1 . 2]" 1
606 1 41 ARG H 1 41 ARG QG 4.000 . 5.000 4.020 3.082 4.499 . 0 0 "[ . 1 . 2]" 1
607 1 41 ARG HA 1 41 ARG QD 4.000 . 5.000 2.290 1.813 4.027 . 0 0 "[ . 1 . 2]" 1
608 1 41 ARG QB 1 41 ARG QG 2.000 . 2.700 2.012 1.994 2.091 . 0 0 "[ . 1 . 2]" 1
609 1 41 ARG QB 1 42 CYS H 3.000 . 3.500 2.525 2.084 2.786 . 0 0 "[ . 1 . 2]" 1
610 1 41 ARG QG 1 42 CYS H 4.000 . 6.000 4.018 3.398 4.614 . 0 0 "[ . 1 . 2]" 1
611 1 42 CYS H 1 42 CYS QB 3.000 . 3.500 2.951 2.738 3.177 . 0 0 "[ . 1 . 2]" 1
612 1 44 TYR QE 1 46 GLU QG 4.000 . 5.000 4.414 3.338 5.012 0.012 15 0 "[ . 1 . 2]" 1
613 1 46 GLU H 1 46 GLU QG 4.000 . 6.000 4.129 4.043 4.303 . 0 0 "[ . 1 . 2]" 1
614 1 46 GLU QG 1 47 PHE H 4.000 . 5.000 2.775 1.893 3.561 . 0 0 "[ . 1 . 2]" 1
615 1 46 GLU QG 1 47 PHE HB2 4.000 . 5.000 4.249 3.863 4.753 . 0 0 "[ . 1 . 2]" 1
616 1 48 LYS HB2 1 48 LYS QE 4.000 . 5.000 4.258 4.100 4.286 . 0 0 "[ . 1 . 2]" 1
617 1 48 LYS HB3 1 48 LYS QE 4.000 . 5.000 3.942 3.878 4.002 . 0 0 "[ . 1 . 2]" 1
618 1 48 LYS QE 1 48 LYS HG2 3.000 . 3.500 2.458 2.321 2.521 . 0 0 "[ . 1 . 2]" 1
619 1 49 LYS QB 1 49 LYS QD 2.000 . 2.700 2.239 2.123 2.426 . 0 0 "[ . 1 . 2]" 1
620 1 49 LYS QB 1 49 LYS QE 4.000 . 5.000 3.215 1.783 3.686 0.017 13 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 14
_Distance_constraint_stats_list.Viol_count 82
_Distance_constraint_stats_list.Viol_total 65.750
_Distance_constraint_stats_list.Viol_max 0.148
_Distance_constraint_stats_list.Viol_rms 0.0236
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0117
_Distance_constraint_stats_list.Viol_average_violations_only 0.0401
_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 31 ALA 0.016 0.016 1 0 "[ . 1 . 2]"
1 33 HIS 0.788 0.068 15 0 "[ . 1 . 2]"
1 35 ASP 0.482 0.148 8 0 "[ . 1 . 2]"
1 36 ARG 0.788 0.068 15 0 "[ . 1 . 2]"
1 37 TYR 0.733 0.078 1 0 "[ . 1 . 2]"
1 38 SER 0.016 0.016 1 0 "[ . 1 . 2]"
1 39 CYS 1.269 0.103 17 0 "[ . 1 . 2]"
1 44 TYR 1.269 0.103 17 0 "[ . 1 . 2]"
1 46 GLU 0.733 0.078 1 0 "[ . 1 . 2]"
1 48 LYS 0.482 0.148 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 39 CYS H 1 44 TYR O 2.000 . 2.300 2.359 2.226 2.403 0.103 17 0 "[ . 1 . 2]" 2
2 1 39 CYS N 1 44 TYR O 3.000 2.700 3.300 2.793 2.693 2.911 0.007 16 0 "[ . 1 . 2]" 2
3 1 33 HIS O 1 36 ARG H 2.000 . 2.300 2.335 2.302 2.368 0.068 15 0 "[ . 1 . 2]" 2
4 1 33 HIS O 1 36 ARG N 3.000 2.700 3.300 3.002 2.930 3.161 . 0 0 "[ . 1 . 2]" 2
5 1 33 HIS H 1 36 ARG O 2.000 . 2.300 1.920 1.791 2.047 0.009 1 0 "[ . 1 . 2]" 2
6 1 33 HIS N 1 36 ARG O 3.000 2.700 3.300 2.738 2.652 2.810 0.048 1 0 "[ . 1 . 2]" 2
7 1 37 TYR H 1 46 GLU O 2.000 . 2.300 1.779 1.747 1.821 0.053 12 0 "[ . 1 . 2]" 2
8 1 37 TYR N 1 46 GLU O 3.000 2.700 3.300 2.709 2.622 2.770 0.078 1 0 "[ . 1 . 2]" 2
9 1 37 TYR O 1 46 GLU H 2.000 . 2.300 2.097 1.911 2.347 0.047 20 0 "[ . 1 . 2]" 2
10 1 37 TYR O 1 46 GLU N 3.000 2.700 3.300 2.992 2.755 3.244 . 0 0 "[ . 1 . 2]" 2
11 1 31 ALA O 1 38 SER H 2.000 . 2.300 1.999 1.886 2.316 0.016 1 0 "[ . 1 . 2]" 2
12 1 31 ALA O 1 38 SER N 3.000 2.700 3.300 2.866 2.708 3.077 . 0 0 "[ . 1 . 2]" 2
13 1 35 ASP O 1 48 LYS H 2.000 . 2.300 2.231 1.966 2.448 0.148 8 0 "[ . 1 . 2]" 2
14 1 35 ASP O 1 48 LYS N 3.000 2.700 3.300 3.168 2.948 3.306 0.006 3 0 "[ . 1 . 2]" 2
stop_
save_
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