NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620477 |
5t4r   |
30164 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5t4r
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 486
_Distance_constraint_stats_list.Viol_count 1096
_Distance_constraint_stats_list.Viol_total 1293.780
_Distance_constraint_stats_list.Viol_max 0.227
_Distance_constraint_stats_list.Viol_rms 0.0248
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0590
_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 ASP 0.139 0.084 5 0 "[ . 1 . 2]"
1 2 CYS 5.020 0.139 15 0 "[ . 1 . 2]"
1 3 ARG 3.244 0.139 15 0 "[ . 1 . 2]"
1 4 TYR 5.857 0.167 19 0 "[ . 1 . 2]"
1 5 MET 5.533 0.152 12 0 "[ . 1 . 2]"
1 6 PHE 1.404 0.085 18 0 "[ . 1 . 2]"
1 7 GLY 0.362 0.079 10 0 "[ . 1 . 2]"
1 8 ASP 5.031 0.175 19 0 "[ . 1 . 2]"
1 9 CYS 5.600 0.175 19 0 "[ . 1 . 2]"
1 10 GLU 0.488 0.067 9 0 "[ . 1 . 2]"
1 11 LYS 3.658 0.137 17 0 "[ . 1 . 2]"
1 12 ASP 1.393 0.119 16 0 "[ . 1 . 2]"
1 13 GLU 4.335 0.214 17 0 "[ . 1 . 2]"
1 14 ASP 3.010 0.214 17 0 "[ . 1 . 2]"
1 15 CYS 1.740 0.093 4 0 "[ . 1 . 2]"
1 16 CYS 7.816 0.211 3 0 "[ . 1 . 2]"
1 17 LYS 6.201 0.211 3 0 "[ . 1 . 2]"
1 18 HIS 3.552 0.194 4 0 "[ . 1 . 2]"
1 19 LEU 4.268 0.188 12 0 "[ . 1 . 2]"
1 20 GLY 0.093 0.021 1 0 "[ . 1 . 2]"
1 21 CYS 0.604 0.093 4 0 "[ . 1 . 2]"
1 22 LYS 6.038 0.227 19 0 "[ . 1 . 2]"
1 23 ARG 4.061 0.201 3 0 "[ . 1 . 2]"
1 24 LYS 6.658 0.227 19 0 "[ . 1 . 2]"
1 25 MET 3.649 0.161 11 0 "[ . 1 . 2]"
1 26 LYS 3.558 0.209 16 0 "[ . 1 . 2]"
1 27 TYR 5.941 0.209 16 0 "[ . 1 . 2]"
1 28 CYS 2.559 0.106 13 0 "[ . 1 . 2]"
1 29 ALA 0.315 0.036 4 0 "[ . 1 . 2]"
1 30 TRP 6.094 0.152 12 0 "[ . 1 . 2]"
1 31 ASP 5.827 0.188 12 0 "[ . 1 . 2]"
1 32 PHE 3.865 0.178 5 0 "[ . 1 . 2]"
1 33 THR 0.761 0.130 11 0 "[ . 1 . 2]"
1 34 PHE 0.208 0.042 10 0 "[ . 1 . 2]"
1 35 THR 0.025 0.016 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 29 ALA H 1 29 ALA MB 2.610 . 3.420 2.425 2.375 2.508 . 0 0 "[ . 1 . 2]" 1
2 1 29 ALA MB 1 30 TRP H 2.680 . 3.560 2.130 1.951 2.304 . 0 0 "[ . 1 . 2]" 1
3 1 28 CYS H 1 28 CYS HB2 2.515 . 3.230 2.503 2.443 2.585 . 0 0 "[ . 1 . 2]" 1
4 1 28 CYS H 1 28 CYS HB3 2.775 . 3.750 3.592 3.525 3.675 . 0 0 "[ . 1 . 2]" 1
5 1 28 CYS HB3 1 29 ALA H 2.875 . 3.950 3.162 2.838 3.386 . 0 0 "[ . 1 . 2]" 1
6 1 28 CYS HB2 1 29 ALA H 2.995 . 4.190 4.060 3.943 4.184 . 0 0 "[ . 1 . 2]" 1
7 1 28 CYS HA 1 29 ALA H 2.355 . 2.910 2.087 2.057 2.135 . 0 0 "[ . 1 . 2]" 1
8 1 27 TYR HA 1 28 CYS H 2.380 . 2.960 2.253 2.127 2.364 . 0 0 "[ . 1 . 2]" 1
9 1 27 TYR HB2 1 28 CYS H 3.240 . 4.680 2.241 2.178 2.318 . 0 0 "[ . 1 . 2]" 1
10 1 27 TYR HB3 1 28 CYS H 2.655 . 3.510 3.581 3.547 3.616 0.106 13 0 "[ . 1 . 2]" 1
11 1 26 LYS HB3 1 27 TYR H 3.650 . 5.500 4.349 4.286 4.395 . 0 0 "[ . 1 . 2]" 1
12 1 26 LYS H 1 26 LYS QD 3.065 . 4.330 2.561 1.928 3.126 . 0 0 "[ . 1 . 2]" 1
13 1 26 LYS H 1 26 LYS QG 2.575 . 3.350 3.104 2.878 3.499 0.149 6 0 "[ . 1 . 2]" 1
14 1 26 LYS HA 1 27 TYR H 2.605 . 3.410 2.652 2.426 2.781 . 0 0 "[ . 1 . 2]" 1
15 1 26 LYS QD 1 27 TYR H 2.895 . 3.990 4.124 4.030 4.199 0.209 16 0 "[ . 1 . 2]" 1
16 1 26 LYS QG 1 27 TYR H 3.325 . 4.850 4.689 4.580 4.793 . 0 0 "[ . 1 . 2]" 1
17 1 25 MET H 1 25 MET HB3 2.740 . 3.680 3.657 3.588 3.692 0.012 8 0 "[ . 1 . 2]" 1
18 1 25 MET HB3 1 26 LYS H 3.045 . 4.290 4.065 3.811 4.207 . 0 0 "[ . 1 . 2]" 1
19 1 25 MET HB2 1 26 LYS H 3.650 . 5.500 3.281 2.834 3.551 . 0 0 "[ . 1 . 2]" 1
20 1 24 LYS H 1 24 LYS QD 3.650 . 5.500 4.217 3.443 4.844 . 0 0 "[ . 1 . 2]" 1
21 1 22 LYS HG2 1 24 LYS H 3.435 . 5.070 5.206 5.107 5.297 0.227 19 0 "[ . 1 . 2]" 1
22 1 22 LYS HG3 1 24 LYS H 3.435 . 5.070 5.027 4.809 5.128 0.058 7 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 15 CYS HB2 3.650 . 5.500 5.290 5.018 5.519 0.019 7 0 "[ . 1 . 2]" 1
24 1 23 ARG H 1 23 ARG QD 3.650 . 5.500 2.181 1.736 2.962 0.064 14 0 "[ . 1 . 2]" 1
25 1 23 ARG H 1 23 ARG HB2 2.415 . 3.030 2.488 2.196 2.905 . 0 0 "[ . 1 . 2]" 1
26 1 23 ARG H 1 23 ARG HB3 2.840 . 3.880 3.590 3.477 3.679 . 0 0 "[ . 1 . 2]" 1
27 1 23 ARG H 1 23 ARG QG 2.965 . 4.130 3.008 1.988 3.451 . 0 0 "[ . 1 . 2]" 1
28 1 23 ARG HA 1 24 LYS H 2.505 . 3.210 3.273 3.234 3.339 0.129 7 0 "[ . 1 . 2]" 1
29 1 23 ARG QD 1 24 LYS H 3.650 . 5.500 4.205 3.792 4.496 . 0 0 "[ . 1 . 2]" 1
30 1 3 ARG H 1 3 ARG HG2 3.445 . 5.090 3.594 2.289 4.691 . 0 0 "[ . 1 . 2]" 1
31 1 11 LYS HD2 1 13 GLU H 3.650 . 5.500 3.691 3.378 4.256 . 0 0 "[ . 1 . 2]" 1
32 1 22 LYS H 1 22 LYS HB2 2.995 . 4.190 2.402 2.286 2.476 . 0 0 "[ . 1 . 2]" 1
33 1 22 LYS H 1 22 LYS HB3 2.705 . 3.610 3.608 3.513 3.653 0.043 3 0 "[ . 1 . 2]" 1
34 1 22 LYS H 1 22 LYS QD 3.425 . 5.050 3.920 3.665 4.353 . 0 0 "[ . 1 . 2]" 1
35 1 22 LYS H 1 22 LYS HG3 3.385 . 4.970 4.017 3.547 4.288 . 0 0 "[ . 1 . 2]" 1
36 1 22 LYS HG3 1 23 ARG H 3.650 . 5.500 5.328 5.206 5.503 0.003 13 0 "[ . 1 . 2]" 1
37 1 22 LYS QD 1 23 ARG H 3.650 . 5.500 3.306 2.860 3.768 . 0 0 "[ . 1 . 2]" 1
38 1 22 LYS HB3 1 23 ARG H 3.630 . 5.460 3.464 3.326 3.599 . 0 0 "[ . 1 . 2]" 1
39 1 22 LYS HB2 1 23 ARG H 3.230 . 4.660 4.293 4.146 4.439 . 0 0 "[ . 1 . 2]" 1
40 1 22 LYS HA 1 23 ARG H 2.295 . 2.790 1.974 1.906 2.053 . 0 0 "[ . 1 . 2]" 1
41 1 21 CYS HA 1 22 LYS H 2.345 . 2.890 2.171 2.108 2.232 . 0 0 "[ . 1 . 2]" 1
42 1 21 CYS H 1 21 CYS HB3 2.635 . 3.470 2.399 2.335 2.462 . 0 0 "[ . 1 . 2]" 1
43 1 21 CYS H 1 21 CYS HB2 2.620 . 3.440 2.829 2.748 2.944 . 0 0 "[ . 1 . 2]" 1
44 1 21 CYS HB2 1 22 LYS H 3.110 . 4.420 4.282 4.153 4.425 0.005 7 0 "[ . 1 . 2]" 1
45 1 21 CYS HB3 1 22 LYS H 3.650 . 5.500 4.341 4.216 4.459 . 0 0 "[ . 1 . 2]" 1
46 1 20 GLY HA2 1 21 CYS H 2.630 . 3.460 2.335 2.224 2.449 . 0 0 "[ . 1 . 2]" 1
47 1 20 GLY HA3 1 21 CYS H 2.630 . 3.460 2.832 2.717 2.986 . 0 0 "[ . 1 . 2]" 1
48 1 19 LEU H 1 19 LEU HG 3.080 . 4.360 3.510 3.011 3.957 . 0 0 "[ . 1 . 2]" 1
49 1 19 LEU H 1 19 LEU HB2 2.575 . 3.350 2.629 2.538 2.718 . 0 0 "[ . 1 . 2]" 1
50 1 19 LEU HA 1 20 GLY H 2.560 . 3.320 2.423 2.197 2.559 . 0 0 "[ . 1 . 2]" 1
51 1 19 LEU HG 1 20 GLY H 3.535 . 5.270 4.318 3.842 4.853 . 0 0 "[ . 1 . 2]" 1
52 1 19 LEU HB2 1 20 GLY H 2.950 . 4.100 3.405 3.178 3.741 . 0 0 "[ . 1 . 2]" 1
53 1 19 LEU MD1 1 20 GLY H 3.650 . 5.500 4.503 4.177 4.672 . 0 0 "[ . 1 . 2]" 1
54 1 18 HIS H 1 18 HIS HA 2.350 . 2.900 2.886 2.837 2.942 0.042 1 0 "[ . 1 . 2]" 1
55 1 18 HIS HB2 1 19 LEU H 3.650 . 5.500 3.828 3.618 4.074 . 0 0 "[ . 1 . 2]" 1
56 1 18 HIS HB3 1 19 LEU H 3.650 . 5.500 4.350 4.191 4.470 . 0 0 "[ . 1 . 2]" 1
57 1 17 LYS H 1 17 LYS HG3 3.300 . 4.800 2.829 1.820 3.616 . 0 0 "[ . 1 . 2]" 1
58 1 17 LYS H 1 17 LYS HG2 3.300 . 4.800 2.592 2.018 3.286 . 0 0 "[ . 1 . 2]" 1
59 1 17 LYS H 1 17 LYS HB3 2.690 . 3.580 3.601 3.555 3.645 0.065 1 0 "[ . 1 . 2]" 1
60 1 17 LYS H 1 17 LYS HB2 2.440 . 3.080 2.561 2.482 2.653 . 0 0 "[ . 1 . 2]" 1
61 1 17 LYS HA 1 18 HIS H 2.595 . 3.390 3.386 3.018 3.453 0.063 8 0 "[ . 1 . 2]" 1
62 1 17 LYS HB2 1 18 HIS H 3.265 . 4.730 2.276 1.968 3.352 . 0 0 "[ . 1 . 2]" 1
63 1 17 LYS HG3 1 18 HIS H 3.065 . 4.330 4.159 3.660 4.499 0.169 9 0 "[ . 1 . 2]" 1
64 1 16 CYS H 1 16 CYS HB3 2.610 . 3.420 3.500 3.468 3.517 0.097 17 0 "[ . 1 . 2]" 1
65 1 16 CYS H 1 16 CYS HB2 2.920 . 4.040 2.537 2.269 2.661 . 0 0 "[ . 1 . 2]" 1
66 1 16 CYS HA 1 17 LYS H 2.385 . 2.970 2.549 2.458 2.644 . 0 0 "[ . 1 . 2]" 1
67 1 16 CYS HB2 1 17 LYS H 2.405 . 3.010 3.117 3.074 3.221 0.211 3 0 "[ . 1 . 2]" 1
68 1 17 LYS H 1 17 LYS QE 3.650 . 5.500 4.303 2.806 4.930 . 0 0 "[ . 1 . 2]" 1
69 1 34 PHE H 1 34 PHE HB3 2.970 . 4.140 2.976 2.379 3.842 . 0 0 "[ . 1 . 2]" 1
70 1 30 TRP H 1 30 TRP HB2 2.850 . 3.900 2.466 2.414 2.516 . 0 0 "[ . 1 . 2]" 1
71 1 31 ASP H 1 31 ASP QB 2.585 . 3.370 3.051 2.616 3.267 . 0 0 "[ . 1 . 2]" 1
72 1 30 TRP HA 1 31 ASP H 2.500 . 3.200 3.206 2.999 3.275 0.075 18 0 "[ . 1 . 2]" 1
73 1 30 TRP HB3 1 31 ASP H 3.650 . 5.500 4.242 3.892 4.395 . 0 0 "[ . 1 . 2]" 1
74 1 30 TRP HB2 1 31 ASP H 3.650 . 5.500 3.706 3.190 4.020 . 0 0 "[ . 1 . 2]" 1
75 1 31 ASP HA 1 32 PHE H 2.560 . 3.320 2.299 2.055 2.642 . 0 0 "[ . 1 . 2]" 1
76 1 31 ASP QB 1 32 PHE H 2.800 . 3.800 2.770 2.145 3.618 . 0 0 "[ . 1 . 2]" 1
77 1 15 CYS HB3 1 16 CYS H 2.985 . 4.170 2.632 2.312 2.719 . 0 0 "[ . 1 . 2]" 1
78 1 15 CYS HB2 1 16 CYS H 2.655 . 3.510 3.555 3.503 3.584 0.074 12 0 "[ . 1 . 2]" 1
79 1 15 CYS HA 1 16 CYS H 2.345 . 2.890 2.296 2.208 2.376 . 0 0 "[ . 1 . 2]" 1
80 1 14 ASP H 1 14 ASP HB3 2.720 . 3.640 3.593 3.535 3.627 . 0 0 "[ . 1 . 2]" 1
81 1 11 LYS H 1 14 ASP HB2 2.855 . 3.910 3.328 3.141 3.536 . 0 0 "[ . 1 . 2]" 1
82 1 13 GLU H 1 13 GLU HG2 3.345 . 4.890 3.438 2.047 4.578 . 0 0 "[ . 1 . 2]" 1
83 1 13 GLU H 1 13 GLU HG3 3.345 . 4.890 3.162 2.110 4.525 . 0 0 "[ . 1 . 2]" 1
84 1 13 GLU H 1 13 GLU HB2 2.940 . 4.080 2.426 2.159 2.598 . 0 0 "[ . 1 . 2]" 1
85 1 13 GLU HB3 1 14 ASP H 3.060 . 4.320 3.579 2.427 4.017 . 0 0 "[ . 1 . 2]" 1
86 1 13 GLU HB2 1 14 ASP H 3.060 . 4.320 3.068 2.741 3.850 . 0 0 "[ . 1 . 2]" 1
87 1 13 GLU HG3 1 14 ASP H 3.635 . 5.470 4.573 3.931 5.141 . 0 0 "[ . 1 . 2]" 1
88 1 13 GLU HG2 1 14 ASP H 3.635 . 5.470 4.769 4.089 5.333 . 0 0 "[ . 1 . 2]" 1
89 1 11 LYS HD3 1 12 ASP H 3.650 . 5.500 5.141 4.281 5.502 0.002 5 0 "[ . 1 . 2]" 1
90 1 12 ASP H 1 12 ASP HB2 2.730 . 3.660 2.547 2.373 2.696 . 0 0 "[ . 1 . 2]" 1
91 1 12 ASP HB3 1 13 GLU H 3.045 . 4.290 4.020 3.856 4.104 . 0 0 "[ . 1 . 2]" 1
92 1 12 ASP HB2 1 13 GLU H 2.850 . 3.900 3.183 3.091 3.302 . 0 0 "[ . 1 . 2]" 1
93 1 3 ARG QB 1 15 CYS H 3.100 . 4.400 4.341 4.039 4.475 0.075 1 0 "[ . 1 . 2]" 1
94 1 9 CYS H 1 9 CYS QB 2.840 . 3.880 2.991 2.909 3.061 . 0 0 "[ . 1 . 2]" 1
95 1 10 GLU H 1 10 GLU HB2 2.820 . 3.840 2.470 2.359 2.561 . 0 0 "[ . 1 . 2]" 1
96 1 10 GLU H 1 10 GLU QG 2.820 . 3.840 2.911 2.473 3.888 0.048 11 0 "[ . 1 . 2]" 1
97 1 10 GLU H 1 10 GLU HB3 2.720 . 3.640 3.640 3.555 3.707 0.067 9 0 "[ . 1 . 2]" 1
98 1 10 GLU QG 1 11 LYS H 3.460 . 5.120 4.065 3.693 4.562 . 0 0 "[ . 1 . 2]" 1
99 1 10 GLU HB2 1 11 LYS H 3.020 . 4.240 2.693 2.348 3.070 . 0 0 "[ . 1 . 2]" 1
100 1 10 GLU HB3 1 11 LYS H 3.305 . 4.810 3.693 3.400 3.996 . 0 0 "[ . 1 . 2]" 1
101 1 33 THR H 1 33 THR MG 3.000 . 4.200 3.432 2.296 4.061 . 0 0 "[ . 1 . 2]" 1
102 1 35 THR H 1 35 THR MG 3.285 . 4.770 3.333 2.358 3.978 . 0 0 "[ . 1 . 2]" 1
103 1 9 CYS QB 1 10 GLU H 2.515 . 3.230 2.798 2.638 2.952 . 0 0 "[ . 1 . 2]" 1
104 1 9 CYS HA 1 10 GLU H 2.410 . 3.020 2.252 2.134 2.316 . 0 0 "[ . 1 . 2]" 1
105 1 8 ASP H 1 8 ASP HB2 2.635 . 3.470 2.606 2.453 2.739 . 0 0 "[ . 1 . 2]" 1
106 1 8 ASP H 1 8 ASP HB3 2.515 . 3.230 2.385 2.225 2.509 . 0 0 "[ . 1 . 2]" 1
107 1 8 ASP HA 1 9 CYS H 2.330 . 2.860 2.176 2.110 2.247 . 0 0 "[ . 1 . 2]" 1
108 1 8 ASP HB2 1 9 CYS H 2.815 . 3.830 3.834 3.725 3.895 0.065 17 0 "[ . 1 . 2]" 1
109 1 8 ASP HB3 1 9 CYS H 2.890 . 3.980 3.995 3.892 4.055 0.075 3 0 "[ . 1 . 2]" 1
110 1 6 PHE HB2 1 7 GLY H 3.255 . 4.710 3.745 3.544 3.869 . 0 0 "[ . 1 . 2]" 1
111 1 6 PHE HB3 1 7 GLY H 3.650 . 5.500 4.362 4.244 4.418 . 0 0 "[ . 1 . 2]" 1
112 1 5 MET HG3 1 6 PHE H 3.650 . 5.500 3.201 3.017 3.386 . 0 0 "[ . 1 . 2]" 1
113 1 5 MET HG2 1 6 PHE H 3.650 . 5.500 2.591 2.449 2.755 . 0 0 "[ . 1 . 2]" 1
114 1 2 CYS H 1 2 CYS HB2 2.640 . 3.480 3.543 3.494 3.587 0.107 9 0 "[ . 1 . 2]" 1
115 1 2 CYS HA 1 3 ARG H 2.395 . 2.990 2.248 2.107 2.452 . 0 0 "[ . 1 . 2]" 1
116 1 2 CYS HB2 1 3 ARG H 3.650 . 5.500 2.246 1.955 2.358 . 0 0 "[ . 1 . 2]" 1
117 1 2 CYS HB3 1 3 ARG H 2.600 . 3.400 3.504 3.458 3.539 0.139 15 0 "[ . 1 . 2]" 1
118 1 30 TRP H 1 30 TRP HB3 2.850 . 3.900 3.643 3.624 3.679 . 0 0 "[ . 1 . 2]" 1
119 1 33 THR MG 1 34 PHE H 3.390 . 4.980 3.235 2.116 4.403 . 0 0 "[ . 1 . 2]" 1
120 1 19 LEU H 1 19 LEU MD1 3.280 . 4.760 3.299 2.605 4.007 . 0 0 "[ . 1 . 2]" 1
121 1 19 LEU H 1 19 LEU MD2 3.280 . 4.760 4.298 3.900 4.620 . 0 0 "[ . 1 . 2]" 1
122 1 5 MET H 1 5 MET HB3 2.790 . 3.780 2.788 2.657 2.854 . 0 0 "[ . 1 . 2]" 1
123 1 14 ASP H 1 14 ASP HB2 2.480 . 3.160 2.595 2.418 2.694 . 0 0 "[ . 1 . 2]" 1
124 1 3 ARG QB 1 4 TYR H 2.980 . 4.160 3.206 2.912 3.816 . 0 0 "[ . 1 . 2]" 1
125 1 3 ARG QD 1 4 TYR H 3.420 . 5.040 4.002 2.449 5.067 0.027 9 0 "[ . 1 . 2]" 1
126 1 3 ARG HA 1 4 TYR H 2.335 . 2.870 2.187 2.105 2.263 . 0 0 "[ . 1 . 2]" 1
127 1 4 TYR HA 1 5 MET H 2.605 . 3.410 2.842 2.693 2.993 . 0 0 "[ . 1 . 2]" 1
128 1 4 TYR H 1 4 TYR HB3 2.545 . 3.290 3.446 3.435 3.457 0.167 19 0 "[ . 1 . 2]" 1
129 1 5 MET H 1 5 MET HB2 2.775 . 3.750 2.355 2.299 2.549 . 0 0 "[ . 1 . 2]" 1
130 1 5 MET HB3 1 6 PHE H 3.460 . 5.120 3.800 3.734 3.970 . 0 0 "[ . 1 . 2]" 1
131 1 5 MET HB2 1 6 PHE H 3.650 . 5.500 4.205 4.115 4.281 . 0 0 "[ . 1 . 2]" 1
132 1 11 LYS HA 1 12 ASP H 2.365 . 2.930 2.487 2.343 2.643 . 0 0 "[ . 1 . 2]" 1
133 1 11 LYS HB2 1 12 ASP H 2.660 . 3.520 2.234 2.084 2.423 . 0 0 "[ . 1 . 2]" 1
134 1 11 LYS HD2 1 12 ASP H 3.650 . 5.500 4.744 4.107 5.452 . 0 0 "[ . 1 . 2]" 1
135 1 11 LYS HG3 1 12 ASP H 3.435 . 5.070 3.631 3.068 4.099 . 0 0 "[ . 1 . 2]" 1
136 1 11 LYS HB3 1 12 ASP H 2.660 . 3.520 3.571 3.520 3.639 0.119 16 0 "[ . 1 . 2]" 1
137 1 19 LEU HB3 1 20 GLY H 2.660 . 3.520 2.167 1.900 2.654 . 0 0 "[ . 1 . 2]" 1
138 1 19 LEU MD2 1 20 GLY H 3.650 . 5.500 3.468 3.370 3.662 . 0 0 "[ . 1 . 2]" 1
139 1 24 LYS QB 1 25 MET H 3.135 . 4.470 2.855 2.547 3.678 . 0 0 "[ . 1 . 2]" 1
140 1 24 LYS QD 1 25 MET H 3.650 . 5.500 4.811 4.583 5.349 . 0 0 "[ . 1 . 2]" 1
141 1 22 LYS HG2 1 25 MET H 3.650 . 5.500 5.362 5.136 5.546 0.046 10 0 "[ . 1 . 2]" 1
142 1 22 LYS HG3 1 25 MET H 3.650 . 5.500 4.871 4.654 5.117 . 0 0 "[ . 1 . 2]" 1
143 1 26 LYS HB2 1 27 TYR H 3.375 . 4.950 4.168 4.036 4.425 . 0 0 "[ . 1 . 2]" 1
144 1 9 CYS H 1 27 TYR HA 2.655 . 3.510 2.991 2.657 3.153 . 0 0 "[ . 1 . 2]" 1
145 1 17 LYS HA 1 19 LEU H 2.840 . 3.880 3.617 2.981 3.824 . 0 0 "[ . 1 . 2]" 1
146 1 22 LYS H 1 28 CYS HA 2.990 . 4.180 2.876 2.460 3.081 . 0 0 "[ . 1 . 2]" 1
147 1 19 LEU HA 1 29 ALA H 3.565 . 5.330 4.867 4.625 5.103 . 0 0 "[ . 1 . 2]" 1
148 1 19 LEU HB3 1 29 ALA H 2.940 . 4.080 3.580 3.299 3.770 . 0 0 "[ . 1 . 2]" 1
149 1 21 CYS HA 1 29 ALA H 3.210 . 4.620 3.319 3.138 3.629 . 0 0 "[ . 1 . 2]" 1
150 1 12 ASP HA 1 21 CYS H 2.535 . 3.270 2.855 2.721 3.001 . 0 0 "[ . 1 . 2]" 1
151 1 12 ASP HB3 1 21 CYS H 3.650 . 5.500 3.503 3.042 3.884 . 0 0 "[ . 1 . 2]" 1
152 1 12 ASP HB2 1 21 CYS H 3.160 . 4.520 4.513 4.308 4.582 0.062 3 0 "[ . 1 . 2]" 1
153 1 10 GLU H 1 14 ASP HB3 2.995 . 4.190 3.890 3.652 4.208 0.018 4 0 "[ . 1 . 2]" 1
154 1 10 GLU H 1 14 ASP HB2 2.845 . 3.890 3.108 2.886 3.432 . 0 0 "[ . 1 . 2]" 1
155 1 10 GLU H 1 11 LYS HA 3.485 . 5.170 4.474 4.384 4.634 . 0 0 "[ . 1 . 2]" 1
156 1 12 ASP H 1 21 CYS HB2 3.290 . 4.780 4.212 4.085 4.447 . 0 0 "[ . 1 . 2]" 1
157 1 12 ASP H 1 21 CYS HB3 2.850 . 3.900 3.687 3.408 3.902 0.002 8 0 "[ . 1 . 2]" 1
158 1 16 CYS H 1 19 LEU HB3 3.265 . 4.730 4.406 4.074 4.753 0.023 4 0 "[ . 1 . 2]" 1
159 1 2 CYS HB3 1 16 CYS H 2.990 . 4.180 4.174 4.029 4.241 0.061 11 0 "[ . 1 . 2]" 1
160 1 2 CYS HB2 1 16 CYS H 3.315 . 4.830 2.628 2.544 2.690 . 0 0 "[ . 1 . 2]" 1
161 1 2 CYS HA 1 16 CYS H 3.295 . 4.790 4.850 4.720 4.909 0.119 14 0 "[ . 1 . 2]" 1
162 1 11 LYS HD3 1 13 GLU H 3.650 . 5.500 4.658 3.789 4.979 . 0 0 "[ . 1 . 2]" 1
163 1 3 ARG H 1 15 CYS HA 2.515 . 3.230 2.404 2.012 2.638 . 0 0 "[ . 1 . 2]" 1
164 1 20 GLY H 1 28 CYS HA 3.435 . 5.070 4.075 3.833 4.364 . 0 0 "[ . 1 . 2]" 1
165 1 20 GLY H 1 30 TRP HA 3.255 . 4.710 3.552 3.365 3.778 . 0 0 "[ . 1 . 2]" 1
166 1 20 GLY H 1 29 ALA MB 3.400 . 5.000 3.940 3.740 4.083 . 0 0 "[ . 1 . 2]" 1
167 1 20 GLY H 1 31 ASP QB 3.440 . 5.080 4.972 4.641 5.101 0.021 1 0 "[ . 1 . 2]" 1
168 1 20 GLY H 1 28 CYS HB3 3.650 . 5.500 3.722 3.032 4.180 . 0 0 "[ . 1 . 2]" 1
169 1 15 CYS HB2 1 20 GLY H 3.380 . 4.960 4.424 3.982 4.770 . 0 0 "[ . 1 . 2]" 1
170 1 1 ASP HA 1 2 CYS H 2.415 . 3.030 2.336 2.042 2.619 . 0 0 "[ . 1 . 2]" 1
171 1 3 ARG QD 1 8 ASP H 3.005 . 4.210 3.572 2.660 4.283 0.073 15 0 "[ . 1 . 2]" 1
172 1 3 ARG QB 1 8 ASP H 3.650 . 5.500 4.045 3.434 5.431 . 0 0 "[ . 1 . 2]" 1
173 1 10 GLU H 1 11 LYS H 2.285 . 2.770 1.830 1.743 1.955 0.057 9 0 "[ . 1 . 2]" 1
174 1 28 CYS H 1 29 ALA H 3.500 . 5.200 4.456 4.380 4.516 . 0 0 "[ . 1 . 2]" 1
175 1 20 GLY H 1 29 ALA H 2.715 . 3.630 2.893 2.751 3.000 . 0 0 "[ . 1 . 2]" 1
176 1 22 LYS H 1 29 ALA H 3.375 . 4.950 3.438 3.204 3.649 . 0 0 "[ . 1 . 2]" 1
177 1 21 CYS H 1 22 LYS H 3.550 . 5.300 4.430 4.312 4.534 . 0 0 "[ . 1 . 2]" 1
178 1 11 LYS H 1 12 ASP H 3.225 . 4.650 4.260 4.188 4.309 . 0 0 "[ . 1 . 2]" 1
179 1 12 ASP H 1 13 GLU H 2.775 . 3.750 2.428 2.325 2.568 . 0 0 "[ . 1 . 2]" 1
180 1 6 PHE H 1 6 PHE QD 3.510 . 5.220 3.641 3.484 3.722 . 0 0 "[ . 1 . 2]" 1
181 1 16 CYS H 1 17 LYS H 3.290 . 4.780 4.478 4.328 4.539 . 0 0 "[ . 1 . 2]" 1
182 1 15 CYS H 1 16 CYS H 3.360 . 4.920 4.498 4.432 4.542 . 0 0 "[ . 1 . 2]" 1
183 1 5 MET H 1 6 PHE H 3.650 . 5.500 4.521 4.476 4.556 . 0 0 "[ . 1 . 2]" 1
184 1 25 MET H 1 26 LYS H 2.475 . 3.150 1.962 1.822 2.156 . 0 0 "[ . 1 . 2]" 1
185 1 14 ASP H 1 15 CYS H 2.465 . 3.130 2.371 2.269 2.557 . 0 0 "[ . 1 . 2]" 1
186 1 18 HIS H 1 19 LEU H 2.590 . 3.380 2.824 2.346 3.025 . 0 0 "[ . 1 . 2]" 1
187 1 30 TRP HD1 1 31 ASP H 3.650 . 5.500 5.465 5.058 5.558 0.058 15 0 "[ . 1 . 2]" 1
188 1 31 ASP H 1 32 PHE H 2.835 . 3.870 4.014 3.943 4.048 0.178 5 0 "[ . 1 . 2]" 1
189 1 4 TYR H 1 4 TYR QD 2.950 . 4.100 2.942 2.602 3.288 . 0 0 "[ . 1 . 2]" 1
190 1 26 LYS H 1 27 TYR H 2.695 . 3.590 2.493 2.374 2.750 . 0 0 "[ . 1 . 2]" 1
191 1 22 LYS H 1 27 TYR H 2.895 . 3.990 3.333 3.112 3.522 . 0 0 "[ . 1 . 2]" 1
192 1 24 LYS H 1 25 MET H 2.690 . 3.580 2.070 2.035 2.136 . 0 0 "[ . 1 . 2]" 1
193 1 13 GLU H 1 14 ASP H 2.760 . 3.720 2.457 2.400 2.553 . 0 0 "[ . 1 . 2]" 1
194 1 11 LYS H 1 13 GLU H 3.005 . 4.210 4.281 4.249 4.326 0.116 11 0 "[ . 1 . 2]" 1
195 1 3 ARG H 1 4 TYR H 3.630 . 5.460 4.484 4.315 4.547 . 0 0 "[ . 1 . 2]" 1
196 1 23 ARG H 1 24 LYS H 2.795 . 3.790 2.484 2.301 2.663 . 0 0 "[ . 1 . 2]" 1
197 1 3 ARG H 1 16 CYS H 3.045 . 4.290 3.452 3.119 3.643 . 0 0 "[ . 1 . 2]" 1
198 1 16 CYS HB3 1 17 LYS H 3.025 . 4.250 2.134 1.739 2.321 0.061 3 0 "[ . 1 . 2]" 1
199 1 9 CYS H 1 26 LYS HB2 3.255 . 4.710 4.691 4.370 4.785 0.075 1 0 "[ . 1 . 2]" 1
200 1 9 CYS H 1 26 LYS QG 3.650 . 5.500 5.149 3.806 5.504 0.004 13 0 "[ . 1 . 2]" 1
201 1 5 MET H 1 19 LEU MD2 3.005 . 4.210 2.855 2.382 3.376 . 0 0 "[ . 1 . 2]" 1
202 1 5 MET H 1 19 LEU MD1 3.005 . 4.210 3.308 2.672 3.955 . 0 0 "[ . 1 . 2]" 1
203 1 19 LEU HA 1 31 ASP H 3.010 . 4.220 3.900 3.252 4.241 0.021 16 0 "[ . 1 . 2]" 1
204 1 9 CYS HA 1 11 LYS H 2.795 . 3.790 3.765 3.483 3.834 0.044 19 0 "[ . 1 . 2]" 1
205 1 11 LYS HA 1 14 ASP H 3.650 . 5.500 4.872 4.788 4.940 . 0 0 "[ . 1 . 2]" 1
206 1 4 TYR HB3 1 5 MET H 2.610 . 3.420 1.803 1.752 1.860 0.048 2 0 "[ . 1 . 2]" 1
207 1 4 TYR HB2 1 5 MET H 2.385 . 2.970 2.984 2.914 3.041 0.071 20 0 "[ . 1 . 2]" 1
208 1 12 ASP HB3 1 14 ASP H 3.650 . 5.500 5.226 5.100 5.395 . 0 0 "[ . 1 . 2]" 1
209 1 34 PHE HA 1 35 THR H 2.655 . 3.510 2.381 2.058 3.526 0.016 14 0 "[ . 1 . 2]" 1
210 1 5 MET ME 1 6 PHE QD 3.365 . 4.930 4.323 4.064 4.646 . 0 0 "[ . 1 . 2]" 1
211 1 18 HIS HB3 1 30 TRP HE3 3.165 . 4.530 3.218 2.862 3.618 . 0 0 "[ . 1 . 2]" 1
212 1 18 HIS HB2 1 30 TRP HE3 3.165 . 4.530 3.942 3.620 4.351 . 0 0 "[ . 1 . 2]" 1
213 1 23 ARG HB2 1 23 ARG HE 3.355 . 4.910 4.415 4.189 4.795 . 0 0 "[ . 1 . 2]" 1
214 1 23 ARG HB3 1 23 ARG HE 3.650 . 5.500 4.549 4.141 4.907 . 0 0 "[ . 1 . 2]" 1
215 1 32 PHE QD 1 33 THR MG 3.015 . 4.230 3.788 1.957 4.360 0.130 11 0 "[ . 1 . 2]" 1
216 1 31 ASP QB 1 32 PHE QD 3.605 . 5.410 4.655 3.858 5.350 . 0 0 "[ . 1 . 2]" 1
217 1 32 PHE HA 1 32 PHE QD 2.780 . 3.760 3.753 3.727 3.776 0.016 12 0 "[ . 1 . 2]" 1
218 1 6 PHE HA 1 6 PHE QD 2.530 . 3.260 2.810 2.607 2.926 . 0 0 "[ . 1 . 2]" 1
219 1 5 MET HG2 1 6 PHE QD 3.360 . 4.920 2.853 2.527 3.139 . 0 0 "[ . 1 . 2]" 1
220 1 5 MET HB2 1 6 PHE QD 3.300 . 4.800 4.249 4.140 4.441 . 0 0 "[ . 1 . 2]" 1
221 1 5 MET HB3 1 6 PHE QD 3.395 . 4.990 2.594 2.464 2.798 . 0 0 "[ . 1 . 2]" 1
222 1 5 MET HG3 1 6 PHE QD 3.360 . 4.920 4.363 4.109 4.582 . 0 0 "[ . 1 . 2]" 1
223 1 5 MET HG2 1 6 PHE QE 3.255 . 4.710 3.157 2.971 3.360 . 0 0 "[ . 1 . 2]" 1
224 1 4 TYR HA 1 4 TYR QD 2.565 . 3.330 2.493 2.113 2.813 . 0 0 "[ . 1 . 2]" 1
225 1 4 TYR HA 1 4 TYR QE 3.195 . 4.590 4.449 4.254 4.600 0.010 1 0 "[ . 1 . 2]" 1
226 1 18 HIS HA 1 18 HIS HD2 3.035 . 4.270 3.097 2.533 4.265 . 0 0 "[ . 1 . 2]" 1
227 1 4 TYR QD 1 19 LEU MD2 3.240 . 4.680 3.793 3.516 3.987 . 0 0 "[ . 1 . 2]" 1
228 1 4 TYR QD 1 19 LEU MD1 3.240 . 4.680 2.436 2.121 2.909 . 0 0 "[ . 1 . 2]" 1
229 1 4 TYR QD 1 16 CYS HB3 3.010 . 4.220 4.296 4.220 4.340 0.120 7 0 "[ . 1 . 2]" 1
230 1 34 PHE HA 1 34 PHE QD 3.150 . 4.500 2.864 2.458 3.766 . 0 0 "[ . 1 . 2]" 1
231 1 6 PHE HA 1 6 PHE QE 3.310 . 4.820 4.588 4.518 4.643 . 0 0 "[ . 1 . 2]" 1
232 1 25 MET HB3 1 27 TYR QD 2.880 . 3.960 2.741 2.180 3.444 . 0 0 "[ . 1 . 2]" 1
233 1 30 TRP HA 1 30 TRP HD1 3.025 . 4.250 4.284 4.257 4.330 0.080 3 0 "[ . 1 . 2]" 1
234 1 25 MET HB2 1 27 TYR QD 2.685 . 3.570 3.496 3.051 3.608 0.038 11 0 "[ . 1 . 2]" 1
235 1 25 MET HA 1 27 TYR QD 3.560 . 5.320 4.495 4.177 4.888 . 0 0 "[ . 1 . 2]" 1
236 1 25 MET HA 1 27 TYR QE 3.370 . 4.940 4.506 4.146 4.892 . 0 0 "[ . 1 . 2]" 1
237 1 25 MET HG3 1 27 TYR QE 3.455 . 5.110 3.246 2.606 3.609 . 0 0 "[ . 1 . 2]" 1
238 1 25 MET HB2 1 27 TYR QE 2.630 . 3.460 3.490 3.214 3.546 0.086 1 0 "[ . 1 . 2]" 1
239 1 25 MET HB3 1 27 TYR QE 2.960 . 4.120 2.446 2.153 2.852 . 0 0 "[ . 1 . 2]" 1
240 1 9 CYS QB 1 27 TYR HA 3.365 . 4.930 3.375 3.064 3.625 . 0 0 "[ . 1 . 2]" 1
241 1 26 LYS HA 1 27 TYR HA 3.650 . 5.500 4.150 4.058 4.231 . 0 0 "[ . 1 . 2]" 1
242 1 8 ASP HA 1 27 TYR HA 2.520 . 3.240 2.633 2.453 2.892 . 0 0 "[ . 1 . 2]" 1
243 1 27 TYR HA 1 28 CYS HB2 3.510 . 5.220 4.690 4.604 4.780 . 0 0 "[ . 1 . 2]" 1
244 1 8 ASP H 1 9 CYS H 3.395 . 4.990 4.581 4.493 4.626 . 0 0 "[ . 1 . 2]" 1
245 1 17 LYS H 1 18 HIS H 3.200 . 4.600 2.578 2.157 2.920 . 0 0 "[ . 1 . 2]" 1
246 1 27 TYR H 1 28 CYS H 3.650 . 5.500 4.352 4.314 4.408 . 0 0 "[ . 1 . 2]" 1
247 1 27 TYR QD 1 28 CYS H 3.080 . 4.360 3.121 2.944 3.427 . 0 0 "[ . 1 . 2]" 1
248 1 8 ASP HA 1 28 CYS H 3.125 . 4.450 4.178 3.961 4.454 0.004 4 0 "[ . 1 . 2]" 1
249 1 21 CYS HA 1 28 CYS H 3.530 . 5.260 4.447 4.235 4.578 . 0 0 "[ . 1 . 2]" 1
250 1 32 PHE H 1 32 PHE QD 2.880 . 3.960 2.649 2.220 3.049 . 0 0 "[ . 1 . 2]" 1
251 1 30 TRP H 1 30 TRP HD1 3.150 . 4.500 3.046 2.817 3.171 . 0 0 "[ . 1 . 2]" 1
252 1 17 LYS H 1 17 LYS QD 3.295 . 4.790 3.636 3.161 4.264 . 0 0 "[ . 1 . 2]" 1
253 1 5 MET HA 1 6 PHE QE 3.650 . 5.500 5.504 5.433 5.567 0.067 18 0 "[ . 1 . 2]" 1
254 1 25 MET HB3 1 27 TYR H 3.315 . 4.830 3.977 3.731 4.184 . 0 0 "[ . 1 . 2]" 1
255 1 9 CYS QB 1 14 ASP H 3.365 . 4.930 3.945 3.706 4.313 . 0 0 "[ . 1 . 2]" 1
256 1 27 TYR HA 1 27 TYR QD 2.865 . 3.930 3.754 3.730 3.789 . 0 0 "[ . 1 . 2]" 1
257 1 4 TYR QE 1 16 CYS HB3 3.555 . 5.310 3.782 3.226 4.070 . 0 0 "[ . 1 . 2]" 1
258 1 25 MET HB2 1 27 TYR H 3.180 . 4.560 3.084 2.828 3.506 . 0 0 "[ . 1 . 2]" 1
259 1 4 TYR QE 1 19 LEU MD1 3.650 . 5.500 3.936 3.497 4.249 . 0 0 "[ . 1 . 2]" 1
260 1 19 LEU MD1 1 30 TRP HE3 3.315 . 4.830 4.056 3.265 4.897 0.067 11 0 "[ . 1 . 2]" 1
261 1 9 CYS QB 1 11 LYS H 2.580 . 3.360 3.186 2.944 3.351 . 0 0 "[ . 1 . 2]" 1
262 1 34 PHE H 1 34 PHE QD 3.105 . 4.410 3.524 2.107 4.426 0.016 20 0 "[ . 1 . 2]" 1
263 1 34 PHE H 1 35 THR H 3.250 . 4.700 3.987 2.243 4.629 . 0 0 "[ . 1 . 2]" 1
264 1 4 TYR QD 1 5 MET H 3.220 . 4.640 3.687 3.521 3.884 . 0 0 "[ . 1 . 2]" 1
265 1 6 PHE QE 1 27 TYR QE 3.200 . 4.600 3.668 3.452 4.403 . 0 0 "[ . 1 . 2]" 1
266 1 30 TRP HA 1 30 TRP HE3 2.605 . 3.410 2.463 2.285 2.752 . 0 0 "[ . 1 . 2]" 1
267 1 30 TRP HB3 1 30 TRP HE3 2.840 . 3.880 2.543 2.443 2.622 . 0 0 "[ . 1 . 2]" 1
268 1 30 TRP HB2 1 30 TRP HE3 2.840 . 3.880 3.963 3.933 3.985 0.105 18 0 "[ . 1 . 2]" 1
269 1 5 MET ME 1 30 TRP HE3 3.625 . 5.450 5.548 5.475 5.602 0.152 12 0 "[ . 1 . 2]" 1
270 1 19 LEU MD2 1 30 TRP HE3 3.315 . 4.830 3.223 2.347 4.043 . 0 0 "[ . 1 . 2]" 1
271 1 2 CYS HB2 1 17 LYS H 3.650 . 5.500 5.061 4.877 5.358 . 0 0 "[ . 1 . 2]" 1
272 1 22 LYS H 1 32 PHE HA 3.315 . 4.830 4.568 3.741 4.899 0.069 3 0 "[ . 1 . 2]" 1
273 1 22 LYS H 1 22 LYS HG2 3.385 . 4.970 2.790 2.294 3.363 . 0 0 "[ . 1 . 2]" 1
274 1 11 LYS HG2 1 12 ASP H 3.435 . 5.070 4.523 3.928 4.858 . 0 0 "[ . 1 . 2]" 1
275 1 24 LYS H 1 25 MET HB3 3.650 . 5.500 5.618 5.577 5.661 0.161 11 0 "[ . 1 . 2]" 1
276 1 17 LYS HB3 1 18 HIS H 3.405 . 5.010 3.391 3.043 4.132 . 0 0 "[ . 1 . 2]" 1
277 1 2 CYS HB3 1 17 LYS H 3.650 . 5.500 5.182 4.926 5.374 . 0 0 "[ . 1 . 2]" 1
278 1 13 GLU HA 1 15 CYS H 3.205 . 4.610 3.932 3.693 4.099 . 0 0 "[ . 1 . 2]" 1
279 1 12 ASP HA 1 15 CYS H 3.600 . 5.400 3.336 3.115 3.468 . 0 0 "[ . 1 . 2]" 1
280 1 33 THR HB 1 34 PHE H 3.075 . 4.350 3.902 2.342 4.392 0.042 10 0 "[ . 1 . 2]" 1
281 1 9 CYS H 1 26 LYS HA 3.235 . 4.670 3.787 3.349 4.137 . 0 0 "[ . 1 . 2]" 1
282 1 12 ASP HA 1 14 ASP H 3.500 . 5.200 3.641 3.542 3.799 . 0 0 "[ . 1 . 2]" 1
283 1 19 LEU HG 1 30 TRP HE3 2.945 . 4.090 3.158 2.388 3.987 . 0 0 "[ . 1 . 2]" 1
284 1 22 LYS QD 1 25 MET H 3.650 . 5.500 4.475 3.783 4.786 . 0 0 "[ . 1 . 2]" 1
285 1 22 LYS HB3 1 25 MET H 3.650 . 5.500 2.619 2.379 2.836 . 0 0 "[ . 1 . 2]" 1
286 1 25 MET ME 1 27 TYR QE 2.985 . 4.170 2.546 1.966 3.743 . 0 0 "[ . 1 . 2]" 1
287 1 6 PHE HA 1 27 TYR QE 3.145 . 4.490 3.964 3.762 4.317 . 0 0 "[ . 1 . 2]" 1
288 1 25 MET ME 1 27 TYR QD 3.425 . 5.050 3.845 3.098 5.142 0.092 5 0 "[ . 1 . 2]" 1
289 1 18 HIS HB2 1 30 TRP HZ3 2.840 . 3.880 2.676 2.155 2.932 . 0 0 "[ . 1 . 2]" 1
290 1 18 HIS HB2 1 30 TRP HH2 3.350 . 4.900 4.797 4.166 4.936 0.036 4 0 "[ . 1 . 2]" 1
291 1 6 PHE QD 1 27 TYR QD 3.195 . 4.590 3.808 3.613 4.230 . 0 0 "[ . 1 . 2]" 1
292 1 9 CYS QB 1 28 CYS H 3.375 . 4.950 3.616 3.315 3.862 . 0 0 "[ . 1 . 2]" 1
293 1 15 CYS H 1 21 CYS HB2 3.005 . 4.210 4.101 3.879 4.303 0.093 4 0 "[ . 1 . 2]" 1
294 1 5 MET HB2 1 6 PHE QE 3.270 . 4.740 4.782 4.762 4.801 0.061 10 0 "[ . 1 . 2]" 1
295 1 5 MET HG3 1 6 PHE QE 3.255 . 4.710 4.490 4.278 4.657 . 0 0 "[ . 1 . 2]" 1
296 1 6 PHE QD 1 27 TYR HB3 3.370 . 4.940 4.887 4.609 4.963 0.023 8 0 "[ . 1 . 2]" 1
297 1 6 PHE QD 1 27 TYR HB2 3.390 . 4.980 4.508 4.234 4.759 . 0 0 "[ . 1 . 2]" 1
298 1 25 MET HG2 1 27 TYR QE 3.455 . 5.110 4.414 2.195 4.738 . 0 0 "[ . 1 . 2]" 1
299 1 25 MET HG2 1 27 TYR QD 3.650 . 5.500 5.247 3.558 5.503 0.003 1 0 "[ . 1 . 2]" 1
300 1 6 PHE HA 1 27 TYR QD 2.545 . 3.290 2.792 2.450 3.029 . 0 0 "[ . 1 . 2]" 1
301 1 5 MET HA 1 27 TYR QD 3.320 . 4.840 4.177 3.598 4.459 . 0 0 "[ . 1 . 2]" 1
302 1 5 MET HA 1 27 TYR QE 3.650 . 5.500 5.371 4.654 5.559 0.059 1 0 "[ . 1 . 2]" 1
303 1 6 PHE HB2 1 27 TYR QD 3.650 . 5.500 5.311 5.076 5.488 . 0 0 "[ . 1 . 2]" 1
304 1 8 ASP HA 1 27 TYR QD 3.650 . 5.500 5.169 4.815 5.518 0.018 10 0 "[ . 1 . 2]" 1
305 1 27 TYR QD 1 28 CYS HA 3.650 . 5.500 3.868 3.482 4.083 . 0 0 "[ . 1 . 2]" 1
306 1 19 LEU HB2 1 29 ALA H 3.540 . 5.280 5.204 4.938 5.309 0.029 4 0 "[ . 1 . 2]" 1
307 1 6 PHE HA 1 27 TYR HA 3.650 . 5.500 4.614 4.420 4.759 . 0 0 "[ . 1 . 2]" 1
308 1 25 MET HG3 1 27 TYR QD 3.650 . 5.500 4.532 4.022 4.759 . 0 0 "[ . 1 . 2]" 1
309 1 22 LYS HG2 1 23 ARG H 3.650 . 5.500 4.688 4.373 4.843 . 0 0 "[ . 1 . 2]" 1
310 1 17 LYS HG2 1 18 HIS H 3.065 . 4.330 4.206 3.829 4.524 0.194 4 0 "[ . 1 . 2]" 1
311 1 22 LYS HB2 1 25 MET H 3.650 . 5.500 3.368 3.050 3.843 . 0 0 "[ . 1 . 2]" 1
312 1 13 GLU H 1 13 GLU HB3 2.940 . 4.080 3.351 2.486 3.621 . 0 0 "[ . 1 . 2]" 1
313 1 22 LYS H 1 22 LYS QE 3.650 . 5.500 4.970 4.457 5.561 0.061 10 0 "[ . 1 . 2]" 1
314 1 3 ARG QB 1 16 CYS H 3.375 . 4.950 4.109 3.745 4.283 . 0 0 "[ . 1 . 2]" 1
315 1 27 TYR QE 1 29 ALA MB 2.490 . 3.180 2.733 2.083 3.185 0.005 1 0 "[ . 1 . 2]" 1
316 1 27 TYR QD 1 29 ALA MB 2.600 . 3.400 3.306 3.013 3.436 0.036 4 0 "[ . 1 . 2]" 1
317 1 11 LYS H 1 14 ASP HB3 3.200 . 4.600 4.511 4.410 4.622 0.022 17 0 "[ . 1 . 2]" 1
318 1 9 CYS HA 1 14 ASP H 3.650 . 5.500 5.092 4.810 5.506 0.006 4 0 "[ . 1 . 2]" 1
319 1 9 CYS QB 1 21 CYS H 3.630 . 5.460 5.162 4.945 5.414 . 0 0 "[ . 1 . 2]" 1
320 1 6 PHE H 1 27 TYR QD 3.225 . 4.650 2.650 2.223 2.998 . 0 0 "[ . 1 . 2]" 1
321 1 11 LYS H 1 21 CYS HB3 3.650 . 5.500 4.812 4.611 5.126 . 0 0 "[ . 1 . 2]" 1
322 1 5 MET HB3 1 30 TRP HE1 3.650 . 5.500 4.906 4.171 5.446 . 0 0 "[ . 1 . 2]" 1
323 1 5 MET ME 1 30 TRP H 3.165 . 4.530 2.480 2.044 3.083 . 0 0 "[ . 1 . 2]" 1
324 1 5 MET ME 1 30 TRP HE1 3.625 . 5.450 3.050 2.264 3.536 . 0 0 "[ . 1 . 2]" 1
325 1 23 ARG HA 1 26 LYS H 3.050 . 4.300 3.288 3.061 3.742 . 0 0 "[ . 1 . 2]" 1
326 1 6 PHE HA 1 28 CYS H 2.955 . 4.110 3.787 3.449 4.111 0.001 18 0 "[ . 1 . 2]" 1
327 1 5 MET HA 1 28 CYS H 2.955 . 4.110 4.161 4.088 4.211 0.101 17 0 "[ . 1 . 2]" 1
328 1 20 GLY H 1 21 CYS H 3.650 . 5.500 4.303 4.234 4.354 . 0 0 "[ . 1 . 2]" 1
329 1 12 ASP H 1 21 CYS H 3.650 . 5.500 4.781 4.587 4.934 . 0 0 "[ . 1 . 2]" 1
330 1 9 CYS H 1 28 CYS H 3.500 . 5.200 4.781 4.584 5.081 . 0 0 "[ . 1 . 2]" 1
331 1 5 MET ME 1 6 PHE QE 2.825 . 3.850 3.365 2.998 3.935 0.085 18 0 "[ . 1 . 2]" 1
332 1 19 LEU MD1 1 30 TRP HZ2 3.650 . 5.500 5.119 4.538 5.572 0.072 16 0 "[ . 1 . 2]" 1
333 1 19 LEU MD2 1 30 TRP HZ2 3.650 . 5.500 4.317 3.972 4.801 . 0 0 "[ . 1 . 2]" 1
334 1 4 TYR QE 1 19 LEU MD2 3.650 . 5.500 5.488 5.287 5.568 0.068 19 0 "[ . 1 . 2]" 1
335 1 19 LEU MD2 1 30 TRP HZ3 3.455 . 5.110 3.591 2.940 4.447 . 0 0 "[ . 1 . 2]" 1
336 1 19 LEU MD1 1 30 TRP HZ3 3.455 . 5.110 3.376 2.445 4.606 . 0 0 "[ . 1 . 2]" 1
337 1 26 LYS HA 1 26 LYS QE 3.650 . 5.500 3.592 2.319 4.650 . 0 0 "[ . 1 . 2]" 1
338 1 26 LYS HA 1 26 LYS QD 3.285 . 4.770 2.047 1.787 2.998 0.013 16 0 "[ . 1 . 2]" 1
339 1 26 LYS HA 1 26 LYS QG 2.750 . 3.700 2.865 2.255 3.068 . 0 0 "[ . 1 . 2]" 1
340 1 26 LYS HB3 1 26 LYS QD 2.960 . 4.120 2.742 2.379 3.290 . 0 0 "[ . 1 . 2]" 1
341 1 22 LYS HA 1 23 ARG QD 2.930 . 4.060 3.192 2.811 4.082 0.022 17 0 "[ . 1 . 2]" 1
342 1 24 LYS HA 1 24 LYS QD 3.500 . 5.200 3.111 2.017 4.292 . 0 0 "[ . 1 . 2]" 1
343 1 24 LYS HA 1 24 LYS QE 3.650 . 5.500 4.213 2.686 5.466 . 0 0 "[ . 1 . 2]" 1
344 1 23 ARG HB2 1 23 ARG QD 2.805 . 3.810 2.535 2.223 3.320 . 0 0 "[ . 1 . 2]" 1
345 1 22 LYS HB2 1 23 ARG QD 3.650 . 5.500 5.428 5.244 5.598 0.098 7 0 "[ . 1 . 2]" 1
346 1 11 LYS HA 1 21 CYS HB3 2.790 . 3.780 3.606 3.229 3.812 0.032 4 0 "[ . 1 . 2]" 1
347 1 17 LYS HB2 1 17 LYS QE 3.130 . 4.460 4.034 3.128 4.480 0.020 2 0 "[ . 1 . 2]" 1
348 1 10 GLU HA 1 10 GLU QG 2.760 . 3.720 2.572 2.384 2.935 . 0 0 "[ . 1 . 2]" 1
349 1 2 CYS HB2 1 16 CYS HB3 3.635 . 5.470 4.113 3.962 4.696 . 0 0 "[ . 1 . 2]" 1
350 1 19 LEU HA 1 19 LEU MD2 3.445 . 5.090 2.918 2.179 3.538 . 0 0 "[ . 1 . 2]" 1
351 1 19 LEU HA 1 19 LEU MD1 3.445 . 5.090 3.600 3.286 3.929 . 0 0 "[ . 1 . 2]" 1
352 1 24 LYS QB 1 24 LYS QE 3.650 . 5.500 3.165 1.938 3.866 . 0 0 "[ . 1 . 2]" 1
353 1 33 THR HA 1 33 THR MG 2.740 . 3.680 2.410 2.215 3.239 . 0 0 "[ . 1 . 2]" 1
354 1 35 THR HA 1 35 THR MG 2.945 . 4.090 2.568 2.265 3.235 . 0 0 "[ . 1 . 2]" 1
355 1 2 CYS HB3 1 16 CYS HA 2.930 . 4.060 2.879 2.690 3.276 . 0 0 "[ . 1 . 2]" 1
356 1 19 LEU HA 1 31 ASP QB 3.290 . 4.780 4.864 4.767 4.968 0.188 12 0 "[ . 1 . 2]" 1
357 1 5 MET HA 1 28 CYS HB3 3.410 . 5.020 3.584 3.389 3.980 . 0 0 "[ . 1 . 2]" 1
358 1 12 ASP HA 1 21 CYS HB2 3.105 . 4.410 2.317 2.061 2.484 . 0 0 "[ . 1 . 2]" 1
359 1 10 GLU HB3 1 10 GLU QG 2.255 . 2.710 2.325 2.144 2.405 . 0 0 "[ . 1 . 2]" 1
360 1 26 LYS HB2 1 26 LYS QD 2.990 . 4.180 3.142 2.363 3.444 . 0 0 "[ . 1 . 2]" 1
361 1 19 LEU HB3 1 19 LEU MD1 2.925 . 4.050 2.819 2.413 3.153 . 0 0 "[ . 1 . 2]" 1
362 1 19 LEU HB3 1 19 LEU MD2 2.925 . 4.050 2.205 2.127 2.305 . 0 0 "[ . 1 . 2]" 1
363 1 17 LYS HA 1 17 LYS QD 2.925 . 4.050 3.048 1.990 4.147 0.097 15 0 "[ . 1 . 2]" 1
364 1 9 CYS QB 1 21 CYS HB2 3.155 . 4.510 2.628 2.456 2.846 . 0 0 "[ . 1 . 2]" 1
365 1 19 LEU MD1 1 28 CYS HB3 3.305 . 4.810 3.564 2.639 4.507 . 0 0 "[ . 1 . 2]" 1
366 1 19 LEU MD1 1 28 CYS HB2 3.300 . 4.800 4.057 3.107 4.818 0.018 4 0 "[ . 1 . 2]" 1
367 1 19 LEU MD2 1 28 CYS HB3 3.305 . 4.810 2.941 2.383 3.689 . 0 0 "[ . 1 . 2]" 1
368 1 19 LEU MD2 1 28 CYS HB2 3.300 . 4.800 3.378 2.655 4.262 . 0 0 "[ . 1 . 2]" 1
369 1 5 MET HA 1 19 LEU MD1 3.245 . 4.690 4.011 3.105 4.773 0.083 18 0 "[ . 1 . 2]" 1
370 1 5 MET HA 1 19 LEU MD2 3.245 . 4.690 2.732 2.317 3.233 . 0 0 "[ . 1 . 2]" 1
371 1 28 CYS HA 1 29 ALA MB 3.650 . 5.500 3.906 3.809 3.952 . 0 0 "[ . 1 . 2]" 1
372 1 9 CYS QB 1 21 CYS HB3 3.170 . 4.540 3.943 3.848 4.064 . 0 0 "[ . 1 . 2]" 1
373 1 8 ASP HB2 1 9 CYS QB 3.650 . 5.500 5.653 5.635 5.675 0.175 19 0 "[ . 1 . 2]" 1
374 1 15 CYS HB2 1 19 LEU HB2 2.735 . 3.670 3.319 3.009 3.628 . 0 0 "[ . 1 . 2]" 1
375 1 15 CYS HB3 1 19 LEU HB2 2.965 . 4.130 2.440 2.135 2.818 . 0 0 "[ . 1 . 2]" 1
376 1 4 TYR HB2 1 19 LEU MD1 3.650 . 5.500 4.548 4.034 5.258 . 0 0 "[ . 1 . 2]" 1
377 1 5 MET HB3 1 19 LEU MD1 3.600 . 5.400 5.116 4.561 5.454 0.054 15 0 "[ . 1 . 2]" 1
378 1 15 CYS HB2 1 19 LEU HB3 2.860 . 3.920 3.899 3.749 3.960 0.040 5 0 "[ . 1 . 2]" 1
379 1 6 PHE HA 1 27 TYR HB3 2.820 . 3.840 3.348 3.199 3.609 . 0 0 "[ . 1 . 2]" 1
380 1 3 ARG QB 1 15 CYS HA 2.970 . 4.140 2.479 2.067 2.716 . 0 0 "[ . 1 . 2]" 1
381 1 8 ASP HB2 1 9 CYS HA 3.650 . 5.500 5.531 5.431 5.557 0.057 11 0 "[ . 1 . 2]" 1
382 1 15 CYS HB3 1 19 LEU HB3 3.390 . 4.980 2.876 2.566 3.452 . 0 0 "[ . 1 . 2]" 1
383 1 19 LEU HB3 1 28 CYS HB3 3.255 . 4.710 2.547 2.309 2.696 . 0 0 "[ . 1 . 2]" 1
384 1 9 CYS HA 1 14 ASP HB2 2.960 . 4.120 2.711 2.356 3.266 . 0 0 "[ . 1 . 2]" 1
385 1 5 MET HA 1 28 CYS HB2 3.555 . 5.310 2.678 2.473 3.170 . 0 0 "[ . 1 . 2]" 1
386 1 6 PHE HA 1 27 TYR HB2 3.225 . 4.650 2.217 2.051 2.333 . 0 0 "[ . 1 . 2]" 1
387 1 5 MET HA 1 29 ALA HA 3.465 . 5.130 3.453 3.131 3.611 . 0 0 "[ . 1 . 2]" 1
388 1 12 ASP HA 1 21 CYS HB3 3.280 . 4.760 2.750 2.294 2.998 . 0 0 "[ . 1 . 2]" 1
389 1 14 ASP HB3 1 15 CYS HA 3.650 . 5.500 4.572 4.278 4.779 . 0 0 "[ . 1 . 2]" 1
390 1 8 ASP HA 1 27 TYR HB2 3.270 . 4.740 3.921 3.612 4.168 . 0 0 "[ . 1 . 2]" 1
391 1 9 CYS HA 1 14 ASP HB3 3.250 . 4.700 3.068 2.598 3.764 . 0 0 "[ . 1 . 2]" 1
392 1 1 ASP HA 1 2 CYS HB3 3.650 . 5.500 4.591 4.303 4.841 . 0 0 "[ . 1 . 2]" 1
393 1 5 MET HB3 1 19 LEU MD2 3.600 . 5.400 3.886 3.587 4.251 . 0 0 "[ . 1 . 2]" 1
394 1 4 TYR HB2 1 19 LEU MD2 3.650 . 5.500 4.947 4.321 5.538 0.038 7 0 "[ . 1 . 2]" 1
395 1 3 ARG HG2 1 15 CYS HA 3.650 . 5.500 4.625 3.504 5.408 . 0 0 "[ . 1 . 2]" 1
396 1 3 ARG HG3 1 15 CYS HA 3.650 . 5.500 4.810 4.160 5.524 0.024 2 0 "[ . 1 . 2]" 1
397 1 5 MET HB2 1 29 ALA HA 3.650 . 5.500 4.201 3.423 4.523 . 0 0 "[ . 1 . 2]" 1
398 1 5 MET HB3 1 29 ALA HA 3.650 . 5.500 4.917 4.719 5.180 . 0 0 "[ . 1 . 2]" 1
399 1 19 LEU HG 1 30 TRP HA 3.560 . 5.320 3.168 2.187 4.276 . 0 0 "[ . 1 . 2]" 1
400 1 9 CYS QB 1 14 ASP HB3 2.960 . 4.120 3.456 3.045 3.955 . 0 0 "[ . 1 . 2]" 1
401 1 11 LYS HA 1 11 LYS HD2 3.650 . 5.500 5.006 4.784 5.525 0.025 2 0 "[ . 1 . 2]" 1
402 1 11 LYS HA 1 11 LYS HD3 3.650 . 5.500 4.707 4.606 4.802 . 0 0 "[ . 1 . 2]" 1
403 1 22 LYS QD 1 23 ARG QG 3.650 . 5.500 5.451 4.648 5.701 0.201 3 0 "[ . 1 . 2]" 1
404 1 1 ASP QB 1 2 CYS H 2.715 . 3.630 2.823 2.231 3.714 0.084 5 0 "[ . 1 . 2]" 1
405 1 3 ARG HA 1 7 GLY QA 3.570 . 5.340 3.827 3.263 4.554 . 0 0 "[ . 1 . 2]" 1
406 1 3 ARG QB 1 7 GLY QA 2.890 . 3.980 2.382 1.862 4.006 0.026 19 0 "[ . 1 . 2]" 1
407 1 3 ARG QG 1 7 GLY QA 2.910 . 4.020 2.912 1.921 3.753 . 0 0 "[ . 1 . 2]" 1
408 1 3 ARG QG 1 8 ASP H 3.065 . 4.330 3.349 2.235 4.364 0.034 17 0 "[ . 1 . 2]" 1
409 1 3 ARG QD 1 7 GLY QA 3.005 . 4.210 3.198 1.896 4.289 0.079 10 0 "[ . 1 . 2]" 1
410 1 3 ARG HE 1 7 GLY QA 3.570 . 5.340 4.911 4.307 5.398 0.058 20 0 "[ . 1 . 2]" 1
411 1 4 TYR H 1 7 GLY QA 3.200 . 4.600 3.597 3.235 4.009 . 0 0 "[ . 1 . 2]" 1
412 1 4 TYR H 1 19 LEU QD 3.620 . 5.440 4.173 3.964 4.437 . 0 0 "[ . 1 . 2]" 1
413 1 4 TYR HA 1 19 LEU QD 2.720 . 3.640 2.113 1.845 2.452 . 0 0 "[ . 1 . 2]" 1
414 1 4 TYR QD 1 19 LEU QD 2.655 . 3.510 2.402 2.105 2.821 . 0 0 "[ . 1 . 2]" 1
415 1 4 TYR QE 1 19 LEU QD 3.065 . 4.330 3.852 3.452 4.123 . 0 0 "[ . 1 . 2]" 1
416 1 5 MET H 1 5 MET QG 2.935 . 4.070 3.896 3.845 3.984 . 0 0 "[ . 1 . 2]" 1
417 1 5 MET H 1 19 LEU QD 2.690 . 3.580 2.559 2.349 2.799 . 0 0 "[ . 1 . 2]" 1
418 1 5 MET HA 1 19 LEU QD 2.915 . 4.030 2.603 2.310 2.890 . 0 0 "[ . 1 . 2]" 1
419 1 5 MET HB3 1 19 LEU QD 3.115 . 4.430 3.742 3.538 3.991 . 0 0 "[ . 1 . 2]" 1
420 1 5 MET QG 1 6 PHE H 3.295 . 4.790 2.484 2.370 2.593 . 0 0 "[ . 1 . 2]" 1
421 1 5 MET QG 1 6 PHE QD 2.940 . 4.080 2.817 2.505 3.088 . 0 0 "[ . 1 . 2]" 1
422 1 5 MET QG 1 6 PHE QE 2.860 . 3.920 3.097 2.922 3.283 . 0 0 "[ . 1 . 2]" 1
423 1 5 MET QG 1 19 LEU QD 3.280 . 4.760 2.866 2.632 3.522 . 0 0 "[ . 1 . 2]" 1
424 1 5 MET QG 1 27 TYR QD 3.100 . 4.400 3.717 3.330 3.972 . 0 0 "[ . 1 . 2]" 1
425 1 5 MET QG 1 29 ALA HA 3.570 . 5.340 1.982 1.828 2.306 . 0 0 "[ . 1 . 2]" 1
426 1 5 MET QG 1 30 TRP H 3.570 . 5.340 3.756 3.344 4.263 . 0 0 "[ . 1 . 2]" 1
427 1 5 MET QG 1 30 TRP HE1 3.570 . 5.340 4.359 4.128 5.207 . 0 0 "[ . 1 . 2]" 1
428 1 6 PHE H 1 19 LEU QD 3.225 . 4.650 4.133 3.856 4.416 . 0 0 "[ . 1 . 2]" 1
429 1 7 GLY QA 1 8 ASP H 2.395 . 2.990 2.180 2.090 2.317 . 0 0 "[ . 1 . 2]" 1
430 1 7 GLY QA 1 8 ASP HB2 3.570 . 5.340 4.270 4.117 4.407 . 0 0 "[ . 1 . 2]" 1
431 1 7 GLY QA 1 27 TYR HA 3.570 . 5.340 4.560 4.370 4.759 . 0 0 "[ . 1 . 2]" 1
432 1 10 GLU H 1 11 LYS QG 3.060 . 4.320 3.423 3.193 3.747 . 0 0 "[ . 1 . 2]" 1
433 1 11 LYS H 1 11 LYS QB 2.730 . 3.660 3.106 2.964 3.200 . 0 0 "[ . 1 . 2]" 1
434 1 11 LYS H 1 11 LYS QG 2.530 . 3.260 2.199 2.009 2.442 . 0 0 "[ . 1 . 2]" 1
435 1 11 LYS H 1 11 LYS QD 3.280 . 4.760 4.201 4.009 4.383 . 0 0 "[ . 1 . 2]" 1
436 1 11 LYS QB 1 11 LYS QE 3.090 . 4.380 3.294 1.909 3.680 . 0 0 "[ . 1 . 2]" 1
437 1 11 LYS QB 1 12 ASP H 2.440 . 3.080 2.212 2.070 2.384 . 0 0 "[ . 1 . 2]" 1
438 1 11 LYS QG 1 12 ASP H 3.050 . 4.300 3.488 2.969 3.894 . 0 0 "[ . 1 . 2]" 1
439 1 11 LYS QG 1 13 GLU H 2.815 . 3.830 2.325 1.772 2.779 0.028 16 0 "[ . 1 . 2]" 1
440 1 11 LYS QG 1 13 GLU QB 3.335 . 4.870 2.104 1.869 2.472 . 0 0 "[ . 1 . 2]" 1
441 1 11 LYS QG 1 14 ASP H 2.660 . 3.520 2.580 2.216 2.911 . 0 0 "[ . 1 . 2]" 1
442 1 11 LYS QG 1 14 ASP HA 3.570 . 5.340 4.296 3.983 4.753 . 0 0 "[ . 1 . 2]" 1
443 1 11 LYS QD 1 13 GLU H 3.290 . 4.780 3.522 3.297 3.729 . 0 0 "[ . 1 . 2]" 1
444 1 11 LYS QD 1 14 ASP H 3.225 . 4.650 4.464 4.099 4.701 0.051 20 0 "[ . 1 . 2]" 1
445 1 13 GLU H 1 13 GLU QB 2.610 . 3.420 2.358 2.097 2.543 . 0 0 "[ . 1 . 2]" 1
446 1 13 GLU H 1 13 GLU QG 3.035 . 4.270 2.719 2.035 4.039 . 0 0 "[ . 1 . 2]" 1
447 1 13 GLU HA 1 13 GLU QG 2.685 . 3.570 2.590 2.336 3.105 . 0 0 "[ . 1 . 2]" 1
448 1 13 GLU QB 1 13 GLU QG 2.065 . 2.330 2.060 1.981 2.109 . 0 0 "[ . 1 . 2]" 1
449 1 13 GLU QB 1 14 ASP H 2.750 . 3.700 2.743 2.396 2.883 . 0 0 "[ . 1 . 2]" 1
450 1 13 GLU QB 1 14 ASP HB3 3.460 . 5.120 5.263 5.193 5.334 0.214 17 0 "[ . 1 . 2]" 1
451 1 13 GLU QG 1 14 ASP H 3.240 . 4.680 4.079 3.751 4.660 . 0 0 "[ . 1 . 2]" 1
452 1 15 CYS HA 1 19 LEU QD 3.620 . 5.440 3.950 3.476 4.387 . 0 0 "[ . 1 . 2]" 1
453 1 15 CYS HB3 1 19 LEU QD 3.350 . 4.900 3.051 2.733 3.312 . 0 0 "[ . 1 . 2]" 1
454 1 16 CYS H 1 19 LEU QD 2.645 . 3.490 2.603 1.948 3.099 . 0 0 "[ . 1 . 2]" 1
455 1 16 CYS HB2 1 19 LEU QD 3.380 . 4.960 1.981 1.872 2.555 . 0 0 "[ . 1 . 2]" 1
456 1 16 CYS HB3 1 19 LEU QD 2.620 . 3.440 3.345 3.187 3.458 0.018 11 0 "[ . 1 . 2]" 1
457 1 17 LYS H 1 17 LYS QG 2.995 . 4.190 2.077 1.803 2.183 . 0 0 "[ . 1 . 2]" 1
458 1 17 LYS H 1 19 LEU QD 3.620 . 5.440 4.268 4.012 4.622 . 0 0 "[ . 1 . 2]" 1
459 1 17 LYS QG 1 18 HIS H 2.740 . 3.680 3.668 3.504 3.797 0.117 1 0 "[ . 1 . 2]" 1
460 1 19 LEU H 1 19 LEU QD 2.880 . 3.960 3.100 2.589 3.590 . 0 0 "[ . 1 . 2]" 1
461 1 19 LEU HA 1 19 LEU QD 2.975 . 4.150 2.675 2.168 3.062 . 0 0 "[ . 1 . 2]" 1
462 1 19 LEU QD 1 20 GLY H 3.040 . 4.280 3.359 3.244 3.535 . 0 0 "[ . 1 . 2]" 1
463 1 19 LEU QD 1 28 CYS HB2 2.900 . 4.000 2.928 2.640 3.200 . 0 0 "[ . 1 . 2]" 1
464 1 19 LEU QD 1 28 CYS HB3 3.015 . 4.230 2.571 2.368 2.785 . 0 0 "[ . 1 . 2]" 1
465 1 19 LEU QD 1 29 ALA H 3.215 . 4.630 3.677 3.346 4.053 . 0 0 "[ . 1 . 2]" 1
466 1 19 LEU QD 1 29 ALA HA 3.145 . 4.490 3.235 2.790 3.693 . 0 0 "[ . 1 . 2]" 1
467 1 19 LEU QD 1 29 ALA MB 3.620 . 5.440 4.099 3.876 4.293 . 0 0 "[ . 1 . 2]" 1
468 1 19 LEU QD 1 30 TRP H 3.040 . 4.280 3.868 3.571 4.156 . 0 0 "[ . 1 . 2]" 1
469 1 19 LEU QD 1 30 TRP QB 3.280 . 4.760 3.919 3.324 4.347 . 0 0 "[ . 1 . 2]" 1
470 1 19 LEU QD 1 30 TRP HD1 3.525 . 5.250 4.764 4.267 5.261 0.011 4 0 "[ . 1 . 2]" 1
471 1 19 LEU QD 1 30 TRP HE3 2.680 . 3.560 2.839 2.342 3.337 . 0 0 "[ . 1 . 2]" 1
472 1 19 LEU QD 1 30 TRP HZ3 3.075 . 4.350 2.740 2.421 3.198 . 0 0 "[ . 1 . 2]" 1
473 1 19 LEU QD 1 30 TRP HH2 3.520 . 5.240 3.413 3.173 3.740 . 0 0 "[ . 1 . 2]" 1
474 1 19 LEU QD 1 31 ASP H 3.165 . 4.530 4.446 3.974 4.641 0.111 19 0 "[ . 1 . 2]" 1
475 1 20 GLY QA 1 21 CYS H 2.390 . 2.980 2.227 2.140 2.296 . 0 0 "[ . 1 . 2]" 1
476 1 20 GLY QA 1 21 CYS HB2 3.570 . 5.340 4.227 4.185 4.314 . 0 0 "[ . 1 . 2]" 1
477 1 20 GLY QA 1 29 ALA H 3.570 . 5.340 4.029 3.916 4.181 . 0 0 "[ . 1 . 2]" 1
478 1 22 LYS H 1 22 LYS QG 3.025 . 4.250 2.737 2.267 3.248 . 0 0 "[ . 1 . 2]" 1
479 1 22 LYS QD 1 25 MET QG 3.570 . 5.340 4.237 3.080 5.305 . 0 0 "[ . 1 . 2]" 1
480 1 25 MET H 1 25 MET QG 2.840 . 3.880 2.854 2.552 3.537 . 0 0 "[ . 1 . 2]" 1
481 1 25 MET QG 1 26 LYS H 3.570 . 5.340 4.332 4.080 4.606 . 0 0 "[ . 1 . 2]" 1
482 1 25 MET QG 1 27 TYR QD 3.280 . 4.760 4.256 3.422 4.483 . 0 0 "[ . 1 . 2]" 1
483 1 25 MET QG 1 27 TYR QE 3.040 . 4.280 3.112 2.176 3.504 . 0 0 "[ . 1 . 2]" 1
484 1 30 TRP QB 1 30 TRP HE3 2.580 . 3.360 2.514 2.421 2.588 . 0 0 "[ . 1 . 2]" 1
485 1 11 LYS HA 1 23 ARG QD 4.500 4.500 34.500 4.842 4.363 5.760 0.137 17 0 "[ . 1 . 2]" 1
486 1 21 CYS HB2 1 23 ARG QD 4.500 4.500 34.500 4.885 4.560 5.711 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 32
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 73.017
_Distance_constraint_stats_list.Viol_max 0.175
_Distance_constraint_stats_list.Viol_rms 0.0199
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0410
_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 3 ARG 0.017 0.017 19 0 "[ . 1 . 2]"
1 4 TYR 0.001 0.001 19 0 "[ . 1 . 2]"
1 6 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.001 0.001 19 0 "[ . 1 . 2]"
1 9 CYS 0.198 0.051 16 0 "[ . 1 . 2]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.062 0.017 12 0 "[ . 1 . 2]"
1 12 ASP 0.223 0.033 11 0 "[ . 1 . 2]"
1 14 ASP 0.062 0.017 12 0 "[ . 1 . 2]"
1 15 CYS 0.223 0.033 11 0 "[ . 1 . 2]"
1 16 CYS 0.301 0.049 12 0 "[ . 1 . 2]"
1 19 LEU 0.284 0.049 12 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LYS 2.866 0.175 7 0 "[ . 1 . 2]"
1 25 MET 0.763 0.093 10 0 "[ . 1 . 2]"
1 26 LYS 0.198 0.051 16 0 "[ . 1 . 2]"
1 27 TYR 2.102 0.175 7 0 "[ . 1 . 2]"
1 28 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ALA 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 3 ARG H 1 14 ASP O 2.300 . 2.300 1.783 1.686 1.892 . 0 0 "[ . 1 . 2]" 2
2 1 3 ARG N 1 14 ASP O 3.300 . 3.300 2.720 2.641 2.815 . 0 0 "[ . 1 . 2]" 2
3 1 6 PHE H 1 28 CYS O 2.300 . 2.300 1.852 1.714 2.104 . 0 0 "[ . 1 . 2]" 2
4 1 6 PHE N 1 28 CYS O 3.300 . 3.300 2.814 2.690 3.020 . 0 0 "[ . 1 . 2]" 2
5 1 4 TYR O 1 7 GLY H 2.300 . 2.300 2.110 1.971 2.301 0.001 19 0 "[ . 1 . 2]" 2
6 1 4 TYR O 1 7 GLY N 3.300 . 3.300 2.994 2.858 3.182 . 0 0 "[ . 1 . 2]" 2
7 1 9 CYS H 1 26 LYS O 2.300 . 2.300 2.220 2.009 2.351 0.051 16 0 "[ . 1 . 2]" 2
8 1 9 CYS N 1 26 LYS O 3.300 . 3.300 3.096 2.924 3.232 . 0 0 "[ . 1 . 2]" 2
9 1 10 GLU H 1 14 ASP OD1 2.300 . 2.300 1.811 1.714 2.018 . 0 0 "[ . 1 . 2]" 2
10 1 10 GLU N 1 14 ASP OD1 3.300 . 3.300 2.748 2.670 2.890 . 0 0 "[ . 1 . 2]" 2
11 1 11 LYS H 1 14 ASP OD1 2.300 . 2.300 1.803 1.703 1.954 . 0 0 "[ . 1 . 2]" 2
12 1 11 LYS N 1 14 ASP OD1 3.300 . 3.300 2.751 2.669 2.898 . 0 0 "[ . 1 . 2]" 2
13 1 11 LYS O 1 14 ASP H 2.300 . 2.300 2.242 2.097 2.317 0.017 12 0 "[ . 1 . 2]" 2
14 1 11 LYS O 1 14 ASP N 3.300 . 3.300 3.160 3.039 3.243 . 0 0 "[ . 1 . 2]" 2
15 1 12 ASP O 1 15 CYS H 2.300 . 2.300 2.289 2.152 2.333 0.033 11 0 "[ . 1 . 2]" 2
16 1 12 ASP O 1 15 CYS N 3.300 . 3.300 3.092 2.981 3.163 . 0 0 "[ . 1 . 2]" 2
17 1 3 ARG O 1 16 CYS H 2.300 . 2.300 2.120 1.932 2.317 0.017 19 0 "[ . 1 . 2]" 2
18 1 3 ARG O 1 16 CYS N 3.300 . 3.300 3.027 2.859 3.209 . 0 0 "[ . 1 . 2]" 2
19 1 16 CYS O 1 19 LEU H 2.300 . 2.300 2.274 2.123 2.349 0.049 12 0 "[ . 1 . 2]" 2
20 1 16 CYS O 1 19 LEU N 3.300 . 3.300 3.142 2.965 3.217 . 0 0 "[ . 1 . 2]" 2
21 1 20 GLY H 1 29 ALA O 2.300 . 2.300 1.835 1.766 1.921 . 0 0 "[ . 1 . 2]" 2
22 1 20 GLY N 1 29 ALA O 3.300 . 3.300 2.794 2.735 2.868 . 0 0 "[ . 1 . 2]" 2
23 1 12 ASP OD1 1 21 CYS H 2.300 . 2.300 1.769 1.617 2.138 . 0 0 "[ . 1 . 2]" 2
24 1 12 ASP OD1 1 21 CYS N 3.300 . 3.300 2.732 2.595 3.030 . 0 0 "[ . 1 . 2]" 2
25 1 22 LYS H 1 27 TYR O 2.300 . 2.300 1.822 1.735 1.926 . 0 0 "[ . 1 . 2]" 2
26 1 22 LYS N 1 27 TYR O 3.300 . 3.300 2.756 2.687 2.858 . 0 0 "[ . 1 . 2]" 2
27 1 22 LYS O 1 27 TYR H 2.300 . 2.300 2.392 2.328 2.475 0.175 7 0 "[ . 1 . 2]" 2
28 1 22 LYS O 1 27 TYR N 3.300 . 3.300 3.281 3.200 3.367 0.067 7 0 "[ . 1 . 2]" 2
29 1 22 LYS O 1 25 MET H 2.300 . 2.300 2.336 2.266 2.393 0.093 10 0 "[ . 1 . 2]" 2
30 1 22 LYS O 1 25 MET N 3.300 . 3.300 3.169 3.112 3.250 . 0 0 "[ . 1 . 2]" 2
31 1 20 GLY O 1 29 ALA H 2.300 . 2.300 1.786 1.697 1.922 . 0 0 "[ . 1 . 2]" 2
32 1 20 GLY O 1 29 ALA N 3.300 . 3.300 2.749 2.673 2.849 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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