NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507826 |
2enc   |
10172 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2enc
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 12
_Distance_constraint_stats_list.Viol_count 112
_Distance_constraint_stats_list.Viol_total 4.811
_Distance_constraint_stats_list.Viol_max 0.009
_Distance_constraint_stats_list.Viol_rms 0.0016
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0021
_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 15 CYS 0.129 0.007 1 0 "[ . 1 . 2]"
1 18 CYS 0.146 0.009 2 0 "[ . 1 . 2]"
1 31 HIS 0.037 0.003 18 0 "[ . 1 . 2]"
1 35 HIS 0.006 0.001 7 0 "[ . 1 . 2]"
2 1 ZN 0.163 0.009 2 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 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.391 2.382 2.396 0.006 7 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.251 3.244 3.261 0.006 7 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.205 2.185 2.264 0.005 2 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.513 3.510 3.519 0.009 2 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.100 2.098 2.102 0.002 17 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.913 1.899 1.996 0.001 7 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.960 3.920 3.967 0.007 1 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.329 3.317 3.401 0.003 18 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.644 3.458 3.721 0.001 14 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.368 3.317 3.569 0.003 7 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.425 3.324 3.602 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.262 3.144 3.387 . 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 564
_Distance_constraint_stats_list.Viol_count 315
_Distance_constraint_stats_list.Viol_total 127.465
_Distance_constraint_stats_list.Viol_max 0.129
_Distance_constraint_stats_list.Viol_rms 0.0052
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0202
_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 10 GLU 0.119 0.083 6 0 "[ . 1 . 2]"
1 11 LYS 0.228 0.083 6 0 "[ . 1 . 2]"
1 12 PRO 0.041 0.018 7 0 "[ . 1 . 2]"
1 13 PHE 0.046 0.007 7 0 "[ . 1 . 2]"
1 14 LYS 0.556 0.063 20 0 "[ . 1 . 2]"
1 15 CYS 1.435 0.091 12 0 "[ . 1 . 2]"
1 16 GLU 1.422 0.129 18 0 "[ . 1 . 2]"
1 17 GLU 2.050 0.110 7 0 "[ . 1 . 2]"
1 18 CYS 2.492 0.110 7 0 "[ . 1 . 2]"
1 19 GLY 0.322 0.055 20 0 "[ . 1 . 2]"
1 20 LYS 0.458 0.111 16 0 "[ . 1 . 2]"
1 21 GLY 0.296 0.063 20 0 "[ . 1 . 2]"
1 22 PHE 0.317 0.054 10 0 "[ . 1 . 2]"
1 23 TYR 0.081 0.018 7 0 "[ . 1 . 2]"
1 24 THR 0.051 0.019 7 0 "[ . 1 . 2]"
1 25 ASN 0.057 0.019 7 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLN 0.078 0.018 7 0 "[ . 1 . 2]"
1 28 CYS 0.087 0.012 10 0 "[ . 1 . 2]"
1 29 TYR 0.160 0.021 17 0 "[ . 1 . 2]"
1 30 SER 0.048 0.010 10 0 "[ . 1 . 2]"
1 31 HIS 0.083 0.016 8 0 "[ . 1 . 2]"
1 32 GLN 0.214 0.021 17 0 "[ . 1 . 2]"
1 33 ARG 0.668 0.083 13 0 "[ . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.042 0.013 7 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 PRO 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 38 GLU HA 1 39 LYS H . . 3.210 2.329 2.138 2.837 . 0 0 "[ . 1 . 2]" 2
2 1 38 GLU QG 1 39 LYS H . . 5.010 3.583 2.106 4.328 . 0 0 "[ . 1 . 2]" 2
3 1 39 LYS H 1 39 LYS QG . . 4.490 3.112 1.923 4.324 . 0 0 "[ . 1 . 2]" 2
4 1 14 LYS HA 1 21 GLY H . . 5.280 4.937 4.685 5.126 . 0 0 "[ . 1 . 2]" 2
5 1 20 LYS HB3 1 21 GLY H . . 4.200 3.383 2.811 3.889 . 0 0 "[ . 1 . 2]" 2
6 1 20 LYS HG2 1 21 GLY H . . 4.060 3.313 1.901 3.941 . 0 0 "[ . 1 . 2]" 2
7 1 14 LYS HA 1 20 LYS H . . 5.500 5.253 5.036 5.514 0.014 20 0 "[ . 1 . 2]" 2
8 1 18 CYS HA 1 20 LYS H . . 5.500 5.004 4.867 5.133 . 0 0 "[ . 1 . 2]" 2
9 1 20 LYS HA 1 21 GLY H . . 2.770 2.354 2.216 2.604 . 0 0 "[ . 1 . 2]" 2
10 1 15 CYS HB3 1 20 LYS H . . 3.360 2.033 1.910 2.275 . 0 0 "[ . 1 . 2]" 2
11 1 15 CYS HB2 1 20 LYS H . . 3.970 3.148 2.978 3.538 . 0 0 "[ . 1 . 2]" 2
12 1 20 LYS H 1 20 LYS HB3 . . 3.520 2.992 2.850 3.062 . 0 0 "[ . 1 . 2]" 2
13 1 20 LYS H 1 20 LYS HG3 . . 4.680 4.337 4.086 4.427 . 0 0 "[ . 1 . 2]" 2
14 1 20 LYS HG3 1 21 GLY H . . 4.060 2.137 1.867 2.722 . 0 0 "[ . 1 . 2]" 2
15 1 20 LYS H 1 20 LYS HB2 . . 3.520 2.185 2.124 2.307 . 0 0 "[ . 1 . 2]" 2
16 1 20 LYS HB2 1 21 GLY H . . 4.200 4.059 3.755 4.224 0.024 6 0 "[ . 1 . 2]" 2
17 1 20 LYS H 1 20 LYS HG2 . . 4.680 4.636 4.606 4.669 . 0 0 "[ . 1 . 2]" 2
18 1 14 LYS H 1 15 CYS H . . 4.780 4.448 4.405 4.472 . 0 0 "[ . 1 . 2]" 2
19 1 13 PHE H 1 14 LYS H . . 4.760 3.927 3.783 4.063 . 0 0 "[ . 1 . 2]" 2
20 1 13 PHE QD 1 14 LYS H . . 4.760 4.555 4.401 4.673 . 0 0 "[ . 1 . 2]" 2
21 1 13 PHE HA 1 14 LYS H . . 2.910 2.144 2.138 2.162 . 0 0 "[ . 1 . 2]" 2
22 1 13 PHE HB3 1 14 LYS H . . 3.980 3.604 3.365 3.753 . 0 0 "[ . 1 . 2]" 2
23 1 13 PHE HB2 1 14 LYS H . . 4.590 4.356 4.198 4.423 . 0 0 "[ . 1 . 2]" 2
24 1 14 LYS H 1 14 LYS HB3 . . 3.640 3.377 3.300 3.487 . 0 0 "[ . 1 . 2]" 2
25 1 14 LYS H 1 14 LYS QD . . 4.560 3.804 3.069 4.275 . 0 0 "[ . 1 . 2]" 2
26 1 14 LYS H 1 14 LYS QG . . 3.740 2.083 1.910 2.301 . 0 0 "[ . 1 . 2]" 2
27 1 30 SER H 1 32 GLN H . . 4.560 4.398 4.281 4.535 . 0 0 "[ . 1 . 2]" 2
28 1 32 GLN H 1 34 SER H . . 4.970 4.379 3.979 4.704 . 0 0 "[ . 1 . 2]" 2
29 1 31 HIS H 1 32 GLN H . . 3.230 2.564 2.328 2.861 . 0 0 "[ . 1 . 2]" 2
30 1 31 HIS HD2 1 32 GLN H . . 4.050 2.794 2.581 3.031 . 0 0 "[ . 1 . 2]" 2
31 1 29 TYR HA 1 32 GLN H . . 3.960 3.267 2.972 3.577 . 0 0 "[ . 1 . 2]" 2
32 1 30 SER HA 1 32 GLN H . . 5.220 4.876 4.610 5.103 . 0 0 "[ . 1 . 2]" 2
33 1 31 HIS HB3 1 32 GLN H . . 3.250 2.651 2.514 2.719 . 0 0 "[ . 1 . 2]" 2
34 1 32 GLN H 1 32 GLN QG . . 3.750 3.120 2.639 3.762 0.012 3 0 "[ . 1 . 2]" 2
35 1 32 GLN H 1 32 GLN HB2 . . 3.340 2.227 2.165 2.296 . 0 0 "[ . 1 . 2]" 2
36 1 32 GLN H 1 32 GLN HB3 . . 3.580 3.339 2.993 3.558 . 0 0 "[ . 1 . 2]" 2
37 1 10 GLU HA 1 11 LYS H . . 3.040 2.365 2.223 2.630 . 0 0 "[ . 1 . 2]" 2
38 1 11 LYS H 1 12 PRO HD3 . . 5.150 4.978 4.918 5.051 . 0 0 "[ . 1 . 2]" 2
39 1 10 GLU HB2 1 11 LYS H . . 4.800 3.455 2.179 4.132 . 0 0 "[ . 1 . 2]" 2
40 1 10 GLU HB3 1 11 LYS H . . 4.800 3.773 3.120 4.114 . 0 0 "[ . 1 . 2]" 2
41 1 11 LYS H 1 11 LYS HB2 . . 3.520 2.614 2.444 2.797 . 0 0 "[ . 1 . 2]" 2
42 1 11 LYS H 1 11 LYS HB3 . . 4.130 3.670 3.576 3.749 . 0 0 "[ . 1 . 2]" 2
43 1 11 LYS H 1 11 LYS HG3 . . 3.990 3.724 3.528 3.878 . 0 0 "[ . 1 . 2]" 2
44 1 11 LYS H 1 11 LYS HG2 . . 4.940 4.674 4.541 4.768 . 0 0 "[ . 1 . 2]" 2
45 1 13 PHE QE 1 25 ASN H . . 4.820 4.218 3.861 4.701 . 0 0 "[ . 1 . 2]" 2
46 1 13 PHE QD 1 25 ASN H . . 5.080 4.177 3.857 4.516 . 0 0 "[ . 1 . 2]" 2
47 1 24 THR HB 1 25 ASN H . . 3.690 3.102 2.648 3.688 . 0 0 "[ . 1 . 2]" 2
48 1 25 ASN H 1 25 ASN HB2 . . 3.860 2.891 2.181 3.608 . 0 0 "[ . 1 . 2]" 2
49 1 25 ASN H 1 25 ASN HB3 . . 3.860 2.637 2.227 3.015 . 0 0 "[ . 1 . 2]" 2
50 1 24 THR MG 1 25 ASN H . . 4.550 3.911 3.765 4.150 . 0 0 "[ . 1 . 2]" 2
51 1 24 THR HB 1 27 GLN H . . 4.510 3.607 3.256 4.528 0.018 7 0 "[ . 1 . 2]" 2
52 1 26 SER QB 1 27 GLN H . . 4.060 2.514 2.205 3.388 . 0 0 "[ . 1 . 2]" 2
53 1 22 PHE HB3 1 27 GLN H . . 5.500 4.759 4.287 4.946 . 0 0 "[ . 1 . 2]" 2
54 1 25 ASN HA 1 27 GLN H . . 5.500 4.487 4.191 4.754 . 0 0 "[ . 1 . 2]" 2
55 1 27 GLN H 1 27 GLN QG . . 3.520 2.926 2.608 3.518 . 0 0 "[ . 1 . 2]" 2
56 1 27 GLN H 1 27 GLN HB2 . . 3.500 2.225 2.189 2.283 . 0 0 "[ . 1 . 2]" 2
57 1 27 GLN H 1 27 GLN HB3 . . 3.940 3.517 3.496 3.544 . 0 0 "[ . 1 . 2]" 2
58 1 24 THR MG 1 27 GLN H . . 4.650 4.232 2.258 4.547 . 0 0 "[ . 1 . 2]" 2
59 1 28 CYS H 1 29 TYR H . . 3.320 2.865 2.637 3.027 . 0 0 "[ . 1 . 2]" 2
60 1 28 CYS H 1 30 SER H . . 4.550 4.399 4.222 4.545 . 0 0 "[ . 1 . 2]" 2
61 1 27 GLN H 1 28 CYS H . . 3.550 2.807 2.596 2.943 . 0 0 "[ . 1 . 2]" 2
62 1 22 PHE HB3 1 28 CYS H . . 3.920 3.189 2.751 3.477 . 0 0 "[ . 1 . 2]" 2
63 1 28 CYS H 1 28 CYS HB3 . . 3.240 2.468 2.310 2.599 . 0 0 "[ . 1 . 2]" 2
64 1 22 PHE HB2 1 28 CYS H . . 3.870 3.667 3.380 3.870 . 16 0 "[ . 1 . 2]" 2
65 1 28 CYS H 1 28 CYS HB2 . . 3.190 2.609 2.488 2.772 . 0 0 "[ . 1 . 2]" 2
66 1 27 GLN HB2 1 28 CYS H . . 3.600 2.598 2.412 2.855 . 0 0 "[ . 1 . 2]" 2
67 1 10 GLU H 1 10 GLU QG . . 4.780 3.596 2.291 4.230 . 0 0 "[ . 1 . 2]" 2
68 1 27 GLN HB3 1 28 CYS H . . 3.980 3.090 2.876 3.400 . 0 0 "[ . 1 . 2]" 2
69 1 37 GLY QA 1 38 GLU H . . 3.530 2.333 2.111 2.720 . 0 0 "[ . 1 . 2]" 2
70 1 38 GLU H 1 38 GLU QG . . 4.330 3.079 1.857 4.153 . 0 0 "[ . 1 . 2]" 2
71 1 16 GLU H 1 17 GLU H . . 3.460 2.222 2.202 2.266 . 0 0 "[ . 1 . 2]" 2
72 1 17 GLU H 1 18 CYS H . . 3.180 2.759 2.694 2.813 . 0 0 "[ . 1 . 2]" 2
73 1 15 CYS HA 1 17 GLU H . . 4.200 3.923 3.825 4.023 . 0 0 "[ . 1 . 2]" 2
74 1 15 CYS HB3 1 17 GLU H . . 4.560 3.759 3.617 3.908 . 0 0 "[ . 1 . 2]" 2
75 1 15 CYS HB2 1 17 GLU H . . 5.000 4.506 4.432 4.552 . 0 0 "[ . 1 . 2]" 2
76 1 17 GLU H 1 32 GLN QG . . 4.690 3.744 3.392 4.395 . 0 0 "[ . 1 . 2]" 2
77 1 16 GLU HG2 1 17 GLU H . . 5.350 2.836 2.317 4.010 . 0 0 "[ . 1 . 2]" 2
78 1 16 GLU HB3 1 17 GLU H . . 4.050 3.835 3.776 3.943 . 0 0 "[ . 1 . 2]" 2
79 1 17 GLU H 1 17 GLU HG2 . . 4.290 3.038 2.619 4.131 . 0 0 "[ . 1 . 2]" 2
80 1 17 GLU H 1 17 GLU HG3 . . 4.290 3.716 2.686 4.079 . 0 0 "[ . 1 . 2]" 2
81 1 17 GLU H 1 17 GLU HB2 . . 3.590 2.302 2.274 2.309 . 0 0 "[ . 1 . 2]" 2
82 1 30 SER H 1 31 HIS H . . 3.350 2.947 2.876 3.134 . 0 0 "[ . 1 . 2]" 2
83 1 31 HIS H 1 31 HIS HD2 . . 4.790 4.481 4.341 4.734 . 0 0 "[ . 1 . 2]" 2
84 1 30 SER QB 1 31 HIS H . . 3.450 2.600 2.188 3.435 . 0 0 "[ . 1 . 2]" 2
85 1 31 HIS H 1 31 HIS HB3 . . 2.820 2.226 2.174 2.299 . 0 0 "[ . 1 . 2]" 2
86 1 31 HIS H 1 32 GLN HB2 . . 4.930 4.381 4.102 4.733 . 0 0 "[ . 1 . 2]" 2
87 1 29 TYR H 1 29 TYR QD . . 4.240 4.166 4.094 4.202 . 0 0 "[ . 1 . 2]" 2
88 1 29 TYR H 1 30 SER H . . 3.470 2.660 2.532 2.824 . 0 0 "[ . 1 . 2]" 2
89 1 27 GLN H 1 29 TYR H . . 4.890 4.224 4.013 4.381 . 0 0 "[ . 1 . 2]" 2
90 1 29 TYR H 1 31 HIS H . . 5.260 4.250 3.980 4.543 . 0 0 "[ . 1 . 2]" 2
91 1 26 SER HA 1 29 TYR H . . 4.040 3.761 3.513 3.922 . 0 0 "[ . 1 . 2]" 2
92 1 29 TYR H 1 30 SER QB . . 4.750 4.382 4.227 4.588 . 0 0 "[ . 1 . 2]" 2
93 1 25 ASN HA 1 29 TYR H . . 4.290 4.165 3.932 4.294 0.004 20 0 "[ . 1 . 2]" 2
94 1 29 TYR H 1 29 TYR HB2 . . 3.160 2.377 2.264 2.491 . 0 0 "[ . 1 . 2]" 2
95 1 29 TYR H 1 29 TYR HB3 . . 3.160 2.717 2.588 2.829 . 0 0 "[ . 1 . 2]" 2
96 1 28 CYS HB2 1 29 TYR H . . 4.060 3.949 3.838 4.071 0.011 7 0 "[ . 1 . 2]" 2
97 1 27 GLN HB2 1 29 TYR H . . 5.500 5.080 4.861 5.191 . 0 0 "[ . 1 . 2]" 2
98 1 35 HIS H 1 36 SER H . . 4.720 4.115 2.685 4.634 . 0 0 "[ . 1 . 2]" 2
99 1 34 SER H 1 35 HIS H . . 3.380 2.939 2.689 3.091 . 0 0 "[ . 1 . 2]" 2
100 1 33 ARG HA 1 35 HIS H . . 4.490 4.340 3.883 4.493 0.003 20 0 "[ . 1 . 2]" 2
101 1 35 HIS H 1 35 HIS HD2 . . 4.030 3.148 2.780 3.550 . 0 0 "[ . 1 . 2]" 2
102 1 32 GLN HA 1 35 HIS H . . 4.130 3.674 3.396 3.885 . 0 0 "[ . 1 . 2]" 2
103 1 35 HIS H 1 35 HIS HB3 . . 3.660 3.574 3.535 3.611 . 0 0 "[ . 1 . 2]" 2
104 1 35 HIS H 1 35 HIS HB2 . . 3.240 2.361 2.256 2.489 . 0 0 "[ . 1 . 2]" 2
105 1 24 THR H 1 25 ASN H . . 5.070 4.422 4.325 4.509 . 0 0 "[ . 1 . 2]" 2
106 1 22 PHE HA 1 24 THR H . . 4.440 4.227 3.928 4.358 . 0 0 "[ . 1 . 2]" 2
107 1 22 PHE HB3 1 24 THR H . . 3.470 2.965 2.553 3.093 . 0 0 "[ . 1 . 2]" 2
108 1 23 TYR HB2 1 24 THR H . . 3.850 2.942 2.762 3.816 . 0 0 "[ . 1 . 2]" 2
109 1 13 PHE HB2 1 24 THR H . . 4.640 4.157 3.234 4.402 . 0 0 "[ . 1 . 2]" 2
110 1 24 THR H 1 27 GLN QG . . 4.380 3.985 3.529 4.324 . 0 0 "[ . 1 . 2]" 2
111 1 24 THR H 1 27 GLN HB2 . . 3.650 2.894 2.580 3.173 . 0 0 "[ . 1 . 2]" 2
112 1 32 GLN H 1 33 ARG H . . 3.450 2.969 2.823 3.158 . 0 0 "[ . 1 . 2]" 2
113 1 33 ARG H 1 34 SER H . . 3.520 2.823 2.524 3.037 . 0 0 "[ . 1 . 2]" 2
114 1 29 TYR HA 1 33 ARG H . . 4.820 4.012 3.521 4.700 . 0 0 "[ . 1 . 2]" 2
115 1 31 HIS HA 1 33 ARG H . . 5.230 4.267 3.742 4.662 . 0 0 "[ . 1 . 2]" 2
116 1 33 ARG H 1 33 ARG QD . . 4.530 3.861 2.930 4.457 . 0 0 "[ . 1 . 2]" 2
117 1 32 GLN QG 1 33 ARG H . . 4.500 4.205 3.815 4.461 . 0 0 "[ . 1 . 2]" 2
118 1 32 GLN HB2 1 33 ARG H . . 4.090 3.060 2.621 3.613 . 0 0 "[ . 1 . 2]" 2
119 1 23 TYR H 1 27 GLN HB2 . . 4.890 3.627 3.156 4.178 . 0 0 "[ . 1 . 2]" 2
120 1 32 GLN HB3 1 33 ARG H . . 3.940 2.914 2.169 3.543 . 0 0 "[ . 1 . 2]" 2
121 1 33 ARG H 1 33 ARG HB3 . . 3.720 3.090 2.249 3.608 . 0 0 "[ . 1 . 2]" 2
122 1 33 ARG H 1 33 ARG HG2 . . 3.930 2.878 1.918 3.933 0.003 8 0 "[ . 1 . 2]" 2
123 1 21 GLY H 1 22 PHE H . . 4.580 4.520 4.388 4.588 0.008 6 0 "[ . 1 . 2]" 2
124 1 13 PHE H 1 22 PHE H . . 3.840 3.753 3.485 3.845 0.005 5 0 "[ . 1 . 2]" 2
125 1 23 TYR H 1 24 THR H . . 3.260 1.920 1.797 2.294 . 0 0 "[ . 1 . 2]" 2
126 1 22 PHE H 1 23 TYR QD . . 4.950 4.684 3.911 4.954 0.004 20 0 "[ . 1 . 2]" 2
127 1 22 PHE QD 1 23 TYR H . . 4.370 3.880 3.746 4.159 . 0 0 "[ . 1 . 2]" 2
128 1 22 PHE H 1 22 PHE QE . . 5.350 5.134 4.902 5.257 . 0 0 "[ . 1 . 2]" 2
129 1 14 LYS HA 1 22 PHE H . . 3.980 3.273 3.084 3.482 . 0 0 "[ . 1 . 2]" 2
130 1 22 PHE H 1 23 TYR HA . . 4.930 4.685 4.625 4.750 . 0 0 "[ . 1 . 2]" 2
131 1 22 PHE HA 1 23 TYR H . . 3.100 2.492 2.246 2.614 . 0 0 "[ . 1 . 2]" 2
132 1 11 LYS HA 1 22 PHE H . . 5.500 5.420 5.222 5.507 0.007 5 0 "[ . 1 . 2]" 2
133 1 22 PHE HB3 1 23 TYR H . . 3.470 2.307 2.058 2.887 . 0 0 "[ . 1 . 2]" 2
134 1 22 PHE H 1 22 PHE HB3 . . 3.960 3.942 3.911 3.997 0.037 20 0 "[ . 1 . 2]" 2
135 1 21 GLY HA2 1 22 PHE H . . 3.290 2.198 2.146 2.288 . 0 0 "[ . 1 . 2]" 2
136 1 23 TYR H 1 23 TYR HB2 . . 3.340 2.579 2.248 2.717 . 0 0 "[ . 1 . 2]" 2
137 1 13 PHE HB3 1 22 PHE H . . 5.310 5.178 5.026 5.311 0.001 9 0 "[ . 1 . 2]" 2
138 1 22 PHE HB2 1 23 TYR H . . 3.980 3.338 3.150 3.785 . 0 0 "[ . 1 . 2]" 2
139 1 22 PHE H 1 22 PHE HB2 . . 3.350 2.945 2.891 3.056 . 0 0 "[ . 1 . 2]" 2
140 1 23 TYR H 1 27 GLN HB3 . . 5.230 4.171 3.581 4.678 . 0 0 "[ . 1 . 2]" 2
141 1 11 LYS HB2 1 22 PHE H . . 4.170 3.317 3.117 3.591 . 0 0 "[ . 1 . 2]" 2
142 1 23 TYR H 1 24 THR MG . . 4.950 3.997 2.851 4.225 . 0 0 "[ . 1 . 2]" 2
143 1 11 LYS HB3 1 22 PHE H . . 3.700 2.875 2.640 2.968 . 0 0 "[ . 1 . 2]" 2
144 1 11 LYS HD3 1 22 PHE H . . 4.890 1.996 1.898 2.455 . 0 0 "[ . 1 . 2]" 2
145 1 11 LYS H 1 13 PHE H . . 4.950 4.715 4.573 4.936 . 0 0 "[ . 1 . 2]" 2
146 1 13 PHE H 1 13 PHE QD . . 3.460 3.040 2.888 3.230 . 0 0 "[ . 1 . 2]" 2
147 1 11 LYS HA 1 13 PHE H . . 4.550 4.038 3.931 4.138 . 0 0 "[ . 1 . 2]" 2
148 1 12 PRO HD3 1 13 PHE H . . 4.190 3.883 3.849 3.922 . 0 0 "[ . 1 . 2]" 2
149 1 12 PRO HD2 1 13 PHE H . . 3.660 2.725 2.664 2.798 . 0 0 "[ . 1 . 2]" 2
150 1 13 PHE H 1 13 PHE HB2 . . 3.190 2.935 2.827 3.046 . 0 0 "[ . 1 . 2]" 2
151 1 12 PRO HG3 1 13 PHE H . . 4.580 4.180 4.018 4.321 . 0 0 "[ . 1 . 2]" 2
152 1 11 LYS HB3 1 13 PHE H . . 3.820 2.247 2.190 2.347 . 0 0 "[ . 1 . 2]" 2
153 1 15 CYS HA 1 16 GLU H . . 2.940 2.273 2.232 2.306 . 0 0 "[ . 1 . 2]" 2
154 1 15 CYS HB3 1 16 GLU H . . 5.020 3.807 3.750 3.899 . 0 0 "[ . 1 . 2]" 2
155 1 15 CYS HB2 1 16 GLU H . . 4.660 4.017 3.954 4.084 . 0 0 "[ . 1 . 2]" 2
156 1 16 GLU H 1 32 GLN QG . . 4.700 3.125 2.564 3.710 . 0 0 "[ . 1 . 2]" 2
157 1 16 GLU H 1 16 GLU HG3 . . 4.420 3.633 2.700 4.013 . 0 0 "[ . 1 . 2]" 2
158 1 16 GLU H 1 16 GLU HG2 . . 4.420 2.807 2.559 3.575 . 0 0 "[ . 1 . 2]" 2
159 1 16 GLU H 1 16 GLU HB3 . . 3.460 2.435 2.393 2.488 . 0 0 "[ . 1 . 2]" 2
160 1 18 CYS H 1 19 GLY H . . 3.000 2.285 2.206 2.329 . 0 0 "[ . 1 . 2]" 2
161 1 17 GLU HG2 1 18 CYS H . . 4.990 4.521 4.398 4.781 . 0 0 "[ . 1 . 2]" 2
162 1 17 GLU HG3 1 18 CYS H . . 4.990 4.673 4.392 4.962 . 0 0 "[ . 1 . 2]" 2
163 1 17 GLU HB2 1 18 CYS H . . 3.570 2.302 2.255 2.435 . 0 0 "[ . 1 . 2]" 2
164 1 16 GLU H 1 18 CYS H . . 4.670 4.447 4.346 4.549 . 0 0 "[ . 1 . 2]" 2
165 1 15 CYS HB3 1 18 CYS H . . 3.660 3.028 2.969 3.082 . 0 0 "[ . 1 . 2]" 2
166 1 17 GLU HB3 1 18 CYS H . . 3.570 3.016 2.956 3.152 . 0 0 "[ . 1 . 2]" 2
167 1 34 SER H 1 34 SER QB . . 3.180 2.271 2.210 2.527 . 0 0 "[ . 1 . 2]" 2
168 1 29 TYR QD 1 30 SER H . . 4.280 3.649 3.250 3.930 . 0 0 "[ . 1 . 2]" 2
169 1 30 SER H 1 30 SER QB . . 3.080 2.269 2.151 2.518 . 0 0 "[ . 1 . 2]" 2
170 1 29 TYR HB2 1 30 SER H . . 3.720 3.628 3.494 3.723 0.003 12 0 "[ . 1 . 2]" 2
171 1 29 TYR HB3 1 30 SER H . . 3.720 2.417 2.242 2.608 . 0 0 "[ . 1 . 2]" 2
172 1 27 GLN QG 1 30 SER H . . 5.500 5.433 5.316 5.510 0.010 10 0 "[ . 1 . 2]" 2
173 1 15 CYS H 1 19 GLY H . . 4.560 3.906 3.800 4.115 . 0 0 "[ . 1 . 2]" 2
174 1 14 LYS HB2 1 19 GLY H . . 5.000 4.853 4.752 4.933 . 0 0 "[ . 1 . 2]" 2
175 1 17 GLU H 1 19 GLY H . . 4.160 4.096 4.004 4.166 0.006 2 0 "[ . 1 . 2]" 2
176 1 15 CYS HA 1 32 GLN HE21 . . 5.220 3.262 2.130 4.832 . 0 0 "[ . 1 . 2]" 2
177 1 18 CYS HB3 1 19 GLY H . . 4.720 3.855 3.848 3.858 . 0 0 "[ . 1 . 2]" 2
178 1 16 GLU HB3 1 32 GLN HE22 . . 5.100 3.459 2.425 4.043 . 0 0 "[ . 1 . 2]" 2
179 1 15 CYS HA 1 32 GLN HE22 . . 5.220 4.461 3.558 5.223 0.003 5 0 "[ . 1 . 2]" 2
180 1 16 GLU HB3 1 32 GLN HE21 . . 5.100 3.294 2.602 4.335 . 0 0 "[ . 1 . 2]" 2
181 1 15 CYS H 1 22 PHE H . . 5.470 5.247 5.058 5.442 . 0 0 "[ . 1 . 2]" 2
182 1 15 CYS H 1 18 CYS H . . 5.500 5.521 5.513 5.544 0.044 20 0 "[ . 1 . 2]" 2
183 1 15 CYS H 1 20 LYS H . . 4.240 3.219 2.984 3.645 . 0 0 "[ . 1 . 2]" 2
184 1 15 CYS H 1 22 PHE QD . . 4.420 3.292 2.865 3.663 . 0 0 "[ . 1 . 2]" 2
185 1 15 CYS H 1 31 HIS HD2 . . 4.920 4.881 4.525 4.927 0.007 18 0 "[ . 1 . 2]" 2
186 1 15 CYS H 1 22 PHE QE . . 4.390 2.623 1.914 3.183 . 0 0 "[ . 1 . 2]" 2
187 1 14 LYS HA 1 15 CYS H . . 2.810 2.358 2.245 2.414 . 0 0 "[ . 1 . 2]" 2
188 1 15 CYS H 1 19 GLY HA2 . . 5.000 3.463 3.087 3.982 . 0 0 "[ . 1 . 2]" 2
189 1 15 CYS H 1 15 CYS HB3 . . 3.150 2.581 2.534 2.659 . 0 0 "[ . 1 . 2]" 2
190 1 15 CYS H 1 15 CYS HB2 . . 3.230 2.492 2.410 2.575 . 0 0 "[ . 1 . 2]" 2
191 1 14 LYS HB2 1 15 CYS H . . 3.820 2.553 2.405 2.871 . 0 0 "[ . 1 . 2]" 2
192 1 14 LYS QG 1 15 CYS H . . 4.650 4.087 3.808 4.478 . 0 0 "[ . 1 . 2]" 2
193 1 24 THR HB 1 27 GLN HB2 . . 5.500 4.381 4.024 4.885 . 0 0 "[ . 1 . 2]" 2
194 1 24 THR H 1 24 THR MG . . 3.580 2.794 1.948 2.967 . 0 0 "[ . 1 . 2]" 2
195 1 23 TYR HB3 1 24 THR MG . . 3.810 3.332 2.899 3.812 0.002 20 0 "[ . 1 . 2]" 2
196 1 23 TYR HB2 1 24 THR MG . . 3.830 3.043 2.749 3.506 . 0 0 "[ . 1 . 2]" 2
197 1 24 THR MG 1 27 GLN QG . . 4.270 3.883 2.093 4.256 . 0 0 "[ . 1 . 2]" 2
198 1 24 THR MG 1 27 GLN HB2 . . 4.660 4.069 1.956 4.478 . 0 0 "[ . 1 . 2]" 2
199 1 18 CYS H 1 19 GLY HA2 . . 4.480 4.384 4.300 4.421 . 0 0 "[ . 1 . 2]" 2
200 1 19 GLY H 1 19 GLY HA2 . . 2.920 2.531 2.487 2.576 . 0 0 "[ . 1 . 2]" 2
201 1 18 CYS HA 1 19 GLY HA3 . . 5.020 4.548 4.537 4.566 . 0 0 "[ . 1 . 2]" 2
202 1 14 LYS HA 1 19 GLY HA2 . . 5.500 5.060 4.899 5.318 . 0 0 "[ . 1 . 2]" 2
203 1 18 CYS HA 1 19 GLY HA2 . . 5.500 5.074 5.014 5.132 . 0 0 "[ . 1 . 2]" 2
204 1 15 CYS HB3 1 19 GLY HA3 . . 5.030 4.285 4.217 4.466 . 0 0 "[ . 1 . 2]" 2
205 1 18 CYS HB2 1 19 GLY HA3 . . 5.500 4.470 4.415 4.529 . 0 0 "[ . 1 . 2]" 2
206 1 14 LYS QE 1 19 GLY HA2 . . 4.770 4.001 2.403 4.780 0.010 18 0 "[ . 1 . 2]" 2
207 1 14 LYS HB2 1 19 GLY HA3 . . 4.420 4.077 4.015 4.162 . 0 0 "[ . 1 . 2]" 2
208 1 14 LYS QD 1 19 GLY HA3 . . 4.880 4.065 3.259 4.884 0.004 19 0 "[ . 1 . 2]" 2
209 1 14 LYS HB2 1 19 GLY HA2 . . 3.920 2.990 2.926 3.121 . 0 0 "[ . 1 . 2]" 2
210 1 14 LYS QG 1 19 GLY HA3 . . 5.500 5.230 4.998 5.506 0.006 3 0 "[ . 1 . 2]" 2
211 1 14 LYS QG 1 19 GLY HA2 . . 4.610 4.180 3.839 4.570 . 0 0 "[ . 1 . 2]" 2
212 1 13 PHE H 1 22 PHE HB2 . . 4.960 4.483 4.337 4.630 . 0 0 "[ . 1 . 2]" 2
213 1 22 PHE HB2 1 24 THR H . . 4.170 3.963 3.041 4.152 . 0 0 "[ . 1 . 2]" 2
214 1 21 GLY HA2 1 22 PHE QD . . 4.960 4.030 3.782 4.271 . 0 0 "[ . 1 . 2]" 2
215 1 14 LYS HA 1 21 GLY HA2 . . 3.950 3.000 2.602 3.276 . 0 0 "[ . 1 . 2]" 2
216 1 20 LYS HA 1 21 GLY HA2 . . 4.560 4.375 4.353 4.427 . 0 0 "[ . 1 . 2]" 2
217 1 22 PHE HB3 1 23 TYR HB2 . . 5.480 4.842 4.710 5.060 . 0 0 "[ . 1 . 2]" 2
218 1 22 PHE HB3 1 28 CYS HB3 . . 5.500 4.705 4.375 5.008 . 0 0 "[ . 1 . 2]" 2
219 1 13 PHE HB3 1 22 PHE HB2 . . 4.140 3.336 3.138 3.479 . 0 0 "[ . 1 . 2]" 2
220 1 22 PHE HB3 1 28 CYS HA . . 4.020 3.739 3.321 3.914 . 0 0 "[ . 1 . 2]" 2
221 1 22 PHE HB2 1 28 CYS HA . . 3.970 3.558 3.287 3.807 . 0 0 "[ . 1 . 2]" 2
222 1 22 PHE HB3 1 28 CYS HB2 . . 3.800 3.460 3.093 3.786 . 0 0 "[ . 1 . 2]" 2
223 1 22 PHE HB3 1 27 GLN HB2 . . 3.730 2.879 2.439 3.048 . 0 0 "[ . 1 . 2]" 2
224 1 22 PHE HB2 1 27 GLN HB2 . . 4.530 4.348 3.965 4.532 0.002 5 0 "[ . 1 . 2]" 2
225 1 22 PHE HB3 1 27 GLN HB3 . . 3.820 2.884 2.373 3.105 . 0 0 "[ . 1 . 2]" 2
226 1 22 PHE HB2 1 27 GLN HB3 . . 4.660 4.412 4.018 4.647 . 0 0 "[ . 1 . 2]" 2
227 1 14 LYS HB2 1 21 GLY HA2 . . 4.360 3.682 3.247 4.121 . 0 0 "[ . 1 . 2]" 2
228 1 11 LYS HB2 1 21 GLY HA2 . . 3.860 3.228 3.083 3.484 . 0 0 "[ . 1 . 2]" 2
229 1 11 LYS HB3 1 21 GLY HA2 . . 4.070 3.911 3.774 4.026 . 0 0 "[ . 1 . 2]" 2
230 1 11 LYS HD3 1 21 GLY HA2 . . 4.380 2.626 2.409 3.077 . 0 0 "[ . 1 . 2]" 2
231 1 23 TYR HA 1 23 TYR QE . . 4.780 4.334 4.165 4.452 . 0 0 "[ . 1 . 2]" 2
232 1 12 PRO HD3 1 23 TYR QE . . 4.680 4.390 3.776 4.698 0.018 7 0 "[ . 1 . 2]" 2
233 1 11 LYS HE2 1 23 TYR QE . . 4.290 3.011 2.257 4.133 . 0 0 "[ . 1 . 2]" 2
234 1 11 LYS HG3 1 23 TYR QE . . 4.700 3.827 3.394 4.157 . 0 0 "[ . 1 . 2]" 2
235 1 11 LYS HD3 1 23 TYR QE . . 5.070 3.979 3.547 4.530 . 0 0 "[ . 1 . 2]" 2
236 1 11 LYS HG2 1 23 TYR QE . . 4.150 2.552 1.999 2.838 . 0 0 "[ . 1 . 2]" 2
237 1 29 TYR QD 1 33 ARG QD . . 4.770 3.341 1.953 4.549 . 0 0 "[ . 1 . 2]" 2
238 1 29 TYR QE 1 30 SER HA . . 5.500 5.176 4.523 5.501 0.001 10 0 "[ . 1 . 2]" 2
239 1 29 TYR QE 1 33 ARG HA . . 5.500 4.602 3.833 5.480 . 0 0 "[ . 1 . 2]" 2
240 1 29 TYR QE 1 33 ARG QD . . 3.930 2.991 2.129 3.766 . 0 0 "[ . 1 . 2]" 2
241 1 11 LYS HE3 1 23 TYR QE . . 4.290 3.528 2.519 4.308 0.018 7 0 "[ . 1 . 2]" 2
242 1 20 LYS HE2 1 20 LYS HG3 . . 4.090 3.051 2.143 3.962 . 0 0 "[ . 1 . 2]" 2
243 1 20 LYS HE3 1 20 LYS HG3 . . 4.090 2.881 2.116 3.722 . 0 0 "[ . 1 . 2]" 2
244 1 11 LYS HE3 1 11 LYS HG3 . . 3.990 2.608 2.100 3.521 . 0 0 "[ . 1 . 2]" 2
245 1 11 LYS HE2 1 11 LYS HG3 . . 3.990 3.216 2.381 3.818 . 0 0 "[ . 1 . 2]" 2
246 1 20 LYS HE3 1 20 LYS HG2 . . 4.090 3.214 2.095 4.201 0.111 16 0 "[ . 1 . 2]" 2
247 1 20 LYS HE2 1 20 LYS HG2 . . 4.090 3.467 2.788 4.097 0.007 6 0 "[ . 1 . 2]" 2
248 1 11 LYS HE3 1 11 LYS HG2 . . 3.930 2.911 2.266 3.744 . 0 0 "[ . 1 . 2]" 2
249 1 18 CYS HA 1 35 HIS HE1 . . 4.930 4.566 4.305 4.776 . 0 0 "[ . 1 . 2]" 2
250 1 18 CYS HB2 1 35 HIS HE1 . . 4.450 4.432 4.354 4.463 0.013 7 0 "[ . 1 . 2]" 2
251 1 18 CYS HB3 1 35 HIS HE1 . . 3.360 2.749 2.634 2.820 . 0 0 "[ . 1 . 2]" 2
252 1 17 GLU HB2 1 35 HIS HE1 . . 5.030 3.729 3.537 3.920 . 0 0 "[ . 1 . 2]" 2
253 1 17 GLU HB3 1 35 HIS HE1 . . 5.030 3.108 2.797 3.422 . 0 0 "[ . 1 . 2]" 2
254 1 13 PHE H 1 13 PHE HB3 . . 4.110 3.942 3.885 3.999 . 0 0 "[ . 1 . 2]" 2
255 1 13 PHE HB3 1 25 ASN HA . . 4.100 3.267 2.949 3.544 . 0 0 "[ . 1 . 2]" 2
256 1 13 PHE HB2 1 22 PHE HB3 . . 4.150 3.926 3.719 4.157 0.007 7 0 "[ . 1 . 2]" 2
257 1 13 PHE HB2 1 28 CYS HB2 . . 3.860 3.473 2.834 3.824 . 0 0 "[ . 1 . 2]" 2
258 1 13 PHE HB3 1 28 CYS HB2 . . 3.770 2.630 2.192 2.921 . 0 0 "[ . 1 . 2]" 2
259 1 23 TYR H 1 23 TYR HB3 . . 4.100 3.725 3.502 3.811 . 0 0 "[ . 1 . 2]" 2
260 1 13 PHE HB2 1 22 PHE H . . 4.530 4.242 4.044 4.388 . 0 0 "[ . 1 . 2]" 2
261 1 22 PHE HZ 1 31 HIS HE1 . . 4.830 4.581 4.345 4.843 0.013 7 0 "[ . 1 . 2]" 2
262 1 20 LYS HD3 1 31 HIS HE1 . . 4.170 3.252 2.379 4.071 . 0 0 "[ . 1 . 2]" 2
263 1 20 LYS HD2 1 31 HIS HE1 . . 4.170 3.276 2.400 4.068 . 0 0 "[ . 1 . 2]" 2
264 1 13 PHE QD 1 25 ASN HB2 . . 4.870 3.842 3.326 4.669 . 0 0 "[ . 1 . 2]" 2
265 1 13 PHE QD 1 25 ASN HB3 . . 4.870 4.336 3.282 4.874 0.004 1 0 "[ . 1 . 2]" 2
266 1 28 CYS HA 1 32 GLN H . . 4.650 4.308 4.064 4.516 . 0 0 "[ . 1 . 2]" 2
267 1 28 CYS HA 1 31 HIS H . . 4.130 3.964 3.839 4.072 . 0 0 "[ . 1 . 2]" 2
268 1 22 PHE QD 1 28 CYS HA . . 3.640 2.604 2.332 2.766 . 0 0 "[ . 1 . 2]" 2
269 1 22 PHE QE 1 28 CYS HA . . 4.390 2.919 2.797 3.138 . 0 0 "[ . 1 . 2]" 2
270 1 22 PHE HZ 1 28 CYS HA . . 5.030 3.860 3.518 4.228 . 0 0 "[ . 1 . 2]" 2
271 1 30 SER HA 1 33 ARG H . . 4.850 4.145 3.837 4.401 . 0 0 "[ . 1 . 2]" 2
272 1 30 SER HA 1 33 ARG QD . . 4.530 3.455 1.905 4.539 0.009 7 0 "[ . 1 . 2]" 2
273 1 16 GLU HG3 1 17 GLU H . . 5.350 3.178 2.261 4.239 . 0 0 "[ . 1 . 2]" 2
274 1 26 SER HA 1 30 SER H . . 4.740 4.170 3.923 4.541 . 0 0 "[ . 1 . 2]" 2
275 1 29 TYR HA 1 31 HIS H . . 5.110 4.223 3.706 4.695 . 0 0 "[ . 1 . 2]" 2
276 1 29 TYR HA 1 29 TYR QD . . 3.340 2.921 2.359 3.154 . 0 0 "[ . 1 . 2]" 2
277 1 26 SER HA 1 29 TYR QD . . 5.220 4.907 4.566 5.177 . 0 0 "[ . 1 . 2]" 2
278 1 29 TYR HA 1 29 TYR QE . . 4.890 4.563 4.389 4.706 . 0 0 "[ . 1 . 2]" 2
279 1 26 SER HA 1 29 TYR HB2 . . 3.840 3.721 3.528 3.835 . 0 0 "[ . 1 . 2]" 2
280 1 26 SER HA 1 29 TYR HB3 . . 3.840 3.354 3.032 3.594 . 0 0 "[ . 1 . 2]" 2
281 1 29 TYR HA 1 32 GLN HB2 . . 3.720 2.204 1.989 2.625 . 0 0 "[ . 1 . 2]" 2
282 1 10 GLU QG 1 11 LYS HA . . 4.110 3.577 3.058 4.089 . 0 0 "[ . 1 . 2]" 2
283 1 34 SER HA 1 34 SER QB . . 2.770 2.353 2.181 2.425 . 0 0 "[ . 1 . 2]" 2
284 1 17 GLU HG3 1 35 HIS HD2 . . 5.090 3.426 2.653 4.817 . 0 0 "[ . 1 . 2]" 2
285 1 17 GLU HG3 1 35 HIS HB2 . . 5.170 3.116 2.264 4.807 . 0 0 "[ . 1 . 2]" 2
286 1 15 CYS HA 1 32 GLN QG . . 4.440 3.267 2.446 4.441 0.001 14 0 "[ . 1 . 2]" 2
287 1 29 TYR HA 1 32 GLN QG . . 4.520 3.707 2.881 4.416 . 0 0 "[ . 1 . 2]" 2
288 1 14 LYS HB3 1 15 CYS H . . 4.510 3.668 3.556 3.854 . 0 0 "[ . 1 . 2]" 2
289 1 14 LYS H 1 14 LYS HB2 . . 4.170 3.752 3.686 3.805 . 0 0 "[ . 1 . 2]" 2
290 1 14 LYS HB3 1 19 GLY HA3 . . 5.500 5.514 5.502 5.555 0.055 20 0 "[ . 1 . 2]" 2
291 1 14 LYS HB3 1 19 GLY HA2 . . 4.820 4.676 4.604 4.808 . 0 0 "[ . 1 . 2]" 2
292 1 14 LYS HB3 1 14 LYS QE . . 5.080 3.949 2.462 4.465 . 0 0 "[ . 1 . 2]" 2
293 1 14 LYS HB2 1 14 LYS QE . . 4.800 3.523 2.283 4.037 . 0 0 "[ . 1 . 2]" 2
294 1 31 HIS HD2 1 32 GLN HA . . 3.550 2.629 2.344 2.829 . 0 0 "[ . 1 . 2]" 2
295 1 32 GLN HA 1 35 HIS HD2 . . 3.020 2.324 2.022 2.522 . 0 0 "[ . 1 . 2]" 2
296 1 32 GLN HA 1 35 HIS HB2 . . 4.150 3.643 3.272 3.898 . 0 0 "[ . 1 . 2]" 2
297 1 32 GLN HA 1 32 GLN QG . . 3.270 2.264 2.119 2.367 . 0 0 "[ . 1 . 2]" 2
298 1 15 CYS HA 1 22 PHE QD . . 5.250 4.362 4.118 4.652 . 0 0 "[ . 1 . 2]" 2
299 1 22 PHE QD 1 27 GLN QG . . 4.360 4.174 3.763 4.366 0.006 12 0 "[ . 1 . 2]" 2
300 1 15 CYS HA 1 31 HIS HD2 . . 4.600 3.981 3.845 4.062 . 0 0 "[ . 1 . 2]" 2
301 1 22 PHE HB3 1 27 GLN QG . . 4.790 4.292 3.815 4.684 . 0 0 "[ . 1 . 2]" 2
302 1 15 CYS HA 1 32 GLN HB2 . . 5.500 5.021 4.266 5.505 0.005 7 0 "[ . 1 . 2]" 2
303 1 31 HIS HA 1 34 SER H . . 4.660 3.408 3.177 3.653 . 0 0 "[ . 1 . 2]" 2
304 1 31 HIS HA 1 31 HIS HD2 . . 4.980 4.445 4.287 4.574 . 0 0 "[ . 1 . 2]" 2
305 1 20 LYS HB3 1 31 HIS HE1 . . 4.910 4.814 4.471 4.914 0.004 8 0 "[ . 1 . 2]" 2
306 1 20 LYS HB2 1 31 HIS HE1 . . 4.910 3.544 3.215 3.701 . 0 0 "[ . 1 . 2]" 2
307 1 20 LYS HB3 1 22 PHE QE . . 4.430 2.194 1.995 2.483 . 0 0 "[ . 1 . 2]" 2
308 1 20 LYS HB2 1 22 PHE QE . . 4.430 3.534 3.320 3.844 . 0 0 "[ . 1 . 2]" 2
309 1 22 PHE HZ 1 31 HIS HA . . 5.200 4.839 4.668 5.166 . 0 0 "[ . 1 . 2]" 2
310 1 20 LYS HB2 1 22 PHE HZ . . 4.520 3.268 3.086 3.550 . 0 0 "[ . 1 . 2]" 2
311 1 31 HIS HA 1 34 SER QB . . 4.220 3.057 2.347 3.922 . 0 0 "[ . 1 . 2]" 2
312 1 16 GLU HA 1 16 GLU HG3 . . 4.100 3.615 3.530 4.169 0.069 12 0 "[ . 1 . 2]" 2
313 1 16 GLU HA 1 19 GLY H . . 5.180 5.019 4.809 5.085 . 0 0 "[ . 1 . 2]" 2
314 1 16 GLU HA 1 16 GLU HG2 . . 4.100 3.835 3.533 4.229 0.129 18 0 "[ . 1 . 2]" 2
315 1 23 TYR H 1 23 TYR QD . . 4.140 3.541 3.109 3.719 . 0 0 "[ . 1 . 2]" 2
316 1 23 TYR HA 1 23 TYR QD . . 3.300 2.110 1.992 2.223 . 0 0 "[ . 1 . 2]" 2
317 1 17 GLU HA 1 18 CYS HA . . 4.980 4.565 4.557 4.570 . 0 0 "[ . 1 . 2]" 2
318 1 12 PRO HD3 1 23 TYR QD . . 4.220 3.933 3.612 4.226 0.006 19 0 "[ . 1 . 2]" 2
319 1 27 GLN HA 1 27 GLN QG . . 3.060 2.385 2.189 2.606 . 0 0 "[ . 1 . 2]" 2
320 1 20 LYS HA 1 20 LYS HG3 . . 3.680 2.387 2.187 2.516 . 0 0 "[ . 1 . 2]" 2
321 1 23 TYR QD 1 24 THR MG . . 4.520 4.431 4.275 4.519 . 0 0 "[ . 1 . 2]" 2
322 1 11 LYS HG3 1 23 TYR QD . . 5.410 4.960 4.478 5.314 . 0 0 "[ . 1 . 2]" 2
323 1 11 LYS HD3 1 23 TYR QD . . 5.500 4.180 3.223 4.638 . 0 0 "[ . 1 . 2]" 2
324 1 20 LYS HA 1 20 LYS HG2 . . 3.680 3.537 3.024 3.679 . 0 0 "[ . 1 . 2]" 2
325 1 11 LYS HG2 1 23 TYR QD . . 4.620 3.260 2.790 3.598 . 0 0 "[ . 1 . 2]" 2
326 1 33 ARG HA 1 33 ARG QD . . 4.310 3.869 2.140 4.348 0.038 4 0 "[ . 1 . 2]" 2
327 1 16 GLU HB2 1 17 GLU HA . . 5.350 5.044 4.963 5.091 . 0 0 "[ . 1 . 2]" 2
328 1 12 PRO HG2 1 23 TYR QD . . 4.900 3.290 2.769 3.771 . 0 0 "[ . 1 . 2]" 2
329 1 17 GLU HA 1 17 GLU HG2 . . 3.860 3.002 2.362 3.680 . 0 0 "[ . 1 . 2]" 2
330 1 17 GLU HA 1 17 GLU HG3 . . 3.860 3.325 2.245 3.706 . 0 0 "[ . 1 . 2]" 2
331 1 33 ARG HA 1 33 ARG HG3 . . 4.090 3.392 2.552 3.882 . 0 0 "[ . 1 . 2]" 2
332 1 29 TYR QD 1 30 SER HA . . 4.170 3.347 2.768 3.958 . 0 0 "[ . 1 . 2]" 2
333 1 18 CYS H 1 18 CYS HB2 . . 4.080 3.654 3.638 3.689 . 0 0 "[ . 1 . 2]" 2
334 1 18 CYS H 1 18 CYS HB3 . . 3.890 3.045 2.999 3.124 . 0 0 "[ . 1 . 2]" 2
335 1 18 CYS HB2 1 20 LYS H . . 4.440 3.844 3.635 4.000 . 0 0 "[ . 1 . 2]" 2
336 1 18 CYS HA 1 18 CYS HB2 . . 3.020 2.530 2.510 2.542 . 0 0 "[ . 1 . 2]" 2
337 1 17 GLU HB2 1 18 CYS HB2 . . 5.500 5.553 5.541 5.610 0.110 7 0 "[ . 1 . 2]" 2
338 1 17 GLU HB2 1 18 CYS HB3 . . 4.870 4.371 4.317 4.427 . 0 0 "[ . 1 . 2]" 2
339 1 17 GLU HB3 1 18 CYS HB3 . . 4.870 4.066 4.030 4.085 . 0 0 "[ . 1 . 2]" 2
340 1 17 GLU HB3 1 18 CYS HB2 . . 5.500 5.549 5.538 5.571 0.071 20 0 "[ . 1 . 2]" 2
341 1 22 PHE H 1 22 PHE QD . . 3.750 3.507 3.196 3.666 . 0 0 "[ . 1 . 2]" 2
342 1 14 LYS HA 1 22 PHE QD . . 4.580 2.297 1.996 2.804 . 0 0 "[ . 1 . 2]" 2
343 1 22 PHE HA 1 22 PHE QD . . 3.760 2.584 2.428 2.806 . 0 0 "[ . 1 . 2]" 2
344 1 22 PHE QD 1 28 CYS HB3 . . 4.230 4.082 3.828 4.230 0.000 13 0 "[ . 1 . 2]" 2
345 1 22 PHE QD 1 28 CYS HB2 . . 3.800 2.519 2.220 2.688 . 0 0 "[ . 1 . 2]" 2
346 1 22 PHE QD 1 27 GLN HB2 . . 4.210 3.902 3.534 4.222 0.012 10 0 "[ . 1 . 2]" 2
347 1 12 PRO HB3 1 13 PHE QE . . 4.660 3.703 3.518 3.893 . 0 0 "[ . 1 . 2]" 2
348 1 13 PHE HA 1 13 PHE QD . . 4.020 3.079 2.950 3.129 . 0 0 "[ . 1 . 2]" 2
349 1 11 LYS HB3 1 22 PHE HA . . 5.420 5.217 5.000 5.334 . 0 0 "[ . 1 . 2]" 2
350 1 12 PRO HD2 1 13 PHE QD . . 4.210 4.122 4.017 4.217 0.007 11 0 "[ . 1 . 2]" 2
351 1 21 GLY HA2 1 22 PHE HA . . 5.240 4.433 4.398 4.485 . 0 0 "[ . 1 . 2]" 2
352 1 22 PHE HA 1 23 TYR HB2 . . 5.500 4.566 4.233 4.727 . 0 0 "[ . 1 . 2]" 2
353 1 10 GLU QG 1 11 LYS HB3 . . 5.220 5.167 4.975 5.303 0.083 6 0 "[ . 1 . 2]" 2
354 1 12 PRO HB2 1 13 PHE QD . . 4.480 2.041 1.995 2.354 . 0 0 "[ . 1 . 2]" 2
355 1 12 PRO HG3 1 13 PHE QD . . 4.090 3.473 3.409 3.567 . 0 0 "[ . 1 . 2]" 2
356 1 14 LYS QG 1 22 PHE QD . . 5.500 5.145 4.820 5.503 0.003 8 0 "[ . 1 . 2]" 2
357 1 12 PRO HB3 1 13 PHE QD . . 4.480 3.663 3.602 3.927 . 0 0 "[ . 1 . 2]" 2
358 1 11 LYS HD3 1 22 PHE HA . . 4.520 3.626 3.480 3.794 . 0 0 "[ . 1 . 2]" 2
359 1 11 LYS HB3 1 13 PHE HB2 . . 5.500 4.576 4.429 4.783 . 0 0 "[ . 1 . 2]" 2
360 1 11 LYS HB2 1 11 LYS HE2 . . 5.500 4.587 4.319 4.761 . 0 0 "[ . 1 . 2]" 2
361 1 11 LYS HB2 1 11 LYS HE3 . . 5.500 4.333 3.924 4.521 . 0 0 "[ . 1 . 2]" 2
362 1 11 LYS HB3 1 11 LYS HD3 . . 3.990 2.697 2.495 3.052 . 0 0 "[ . 1 . 2]" 2
363 1 10 GLU HA 1 10 GLU QG . . 3.770 2.831 2.225 3.433 . 0 0 "[ . 1 . 2]" 2
364 1 10 GLU HA 1 11 LYS HB2 . . 4.620 4.161 4.058 4.299 . 0 0 "[ . 1 . 2]" 2
365 1 10 GLU HA 1 11 LYS HG3 . . 4.740 4.367 4.201 4.526 . 0 0 "[ . 1 . 2]" 2
366 1 38 GLU HA 1 38 GLU QG . . 3.680 2.889 2.248 3.443 . 0 0 "[ . 1 . 2]" 2
367 1 12 PRO HB2 1 13 PHE QE . . 4.660 2.254 2.100 2.415 . 0 0 "[ . 1 . 2]" 2
368 1 14 LYS HA 1 15 CYS HB2 . . 4.610 4.521 4.484 4.563 . 0 0 "[ . 1 . 2]" 2
369 1 15 CYS HB2 1 18 CYS H . . 4.400 4.358 4.325 4.387 . 0 0 "[ . 1 . 2]" 2
370 1 15 CYS HB3 1 19 GLY H . . 3.450 1.907 1.885 2.053 . 0 0 "[ . 1 . 2]" 2
371 1 15 CYS HB2 1 19 GLY H . . 4.300 3.621 3.592 3.795 . 0 0 "[ . 1 . 2]" 2
372 1 13 PHE QE 1 25 ASN HA . . 4.390 4.201 3.897 4.393 0.003 4 0 "[ . 1 . 2]" 2
373 1 25 ASN HA 1 28 CYS H . . 4.040 3.475 3.252 3.657 . 0 0 "[ . 1 . 2]" 2
374 1 15 CYS HB2 1 22 PHE QD . . 4.340 4.223 4.073 4.347 0.007 10 0 "[ . 1 . 2]" 2
375 1 13 PHE QD 1 25 ASN HA . . 3.930 3.036 2.680 3.244 . 0 0 "[ . 1 . 2]" 2
376 1 15 CYS HB2 1 31 HIS HD2 . . 3.170 2.470 2.274 2.555 . 0 0 "[ . 1 . 2]" 2
377 1 15 CYS HB3 1 22 PHE QE . . 4.140 3.592 3.270 3.912 . 0 0 "[ . 1 . 2]" 2
378 1 15 CYS HB2 1 22 PHE QE . . 3.690 2.128 1.984 2.420 . 0 0 "[ . 1 . 2]" 2
379 1 14 LYS HA 1 15 CYS HB3 . . 5.050 4.933 4.868 4.967 . 0 0 "[ . 1 . 2]" 2
380 1 15 CYS HB3 1 19 GLY HA2 . . 4.480 3.198 3.011 3.516 . 0 0 "[ . 1 . 2]" 2
381 1 25 ASN HA 1 28 CYS HB3 . . 3.430 2.584 2.461 2.756 . 0 0 "[ . 1 . 2]" 2
382 1 25 ASN HA 1 28 CYS HA . . 5.380 5.300 5.157 5.381 0.001 4 0 "[ . 1 . 2]" 2
383 1 13 PHE HB2 1 25 ASN HA . . 4.550 4.115 3.582 4.513 . 0 0 "[ . 1 . 2]" 2
384 1 25 ASN HA 1 28 CYS HB2 . . 3.810 3.504 3.341 3.622 . 0 0 "[ . 1 . 2]" 2
385 1 15 CYS HB3 1 20 LYS HB3 . . 4.280 3.381 2.857 3.744 . 0 0 "[ . 1 . 2]" 2
386 1 15 CYS HB2 1 20 LYS HB3 . . 4.500 2.674 2.182 3.165 . 0 0 "[ . 1 . 2]" 2
387 1 15 CYS HB3 1 20 LYS HB2 . . 4.280 3.116 2.937 3.363 . 0 0 "[ . 1 . 2]" 2
388 1 15 CYS HB2 1 20 LYS HB2 . . 4.500 3.056 2.813 3.481 . 0 0 "[ . 1 . 2]" 2
389 1 16 GLU H 1 16 GLU HB2 . . 4.020 3.632 3.614 3.647 . 0 0 "[ . 1 . 2]" 2
390 1 16 GLU HB2 1 17 GLU H . . 4.430 4.250 4.204 4.295 . 0 0 "[ . 1 . 2]" 2
391 1 17 GLU H 1 17 GLU HB3 . . 3.590 3.558 3.546 3.560 . 0 0 "[ . 1 . 2]" 2
392 1 15 CYS HA 1 16 GLU HB2 . . 5.500 5.548 5.536 5.591 0.091 12 0 "[ . 1 . 2]" 2
393 1 15 CYS HA 1 16 GLU HB3 . . 5.080 4.190 4.179 4.232 . 0 0 "[ . 1 . 2]" 2
394 1 33 ARG H 1 33 ARG HB2 . . 3.720 2.927 2.260 3.596 . 0 0 "[ . 1 . 2]" 2
395 1 20 LYS HD3 1 22 PHE HZ . . 4.580 3.599 2.000 4.438 . 0 0 "[ . 1 . 2]" 2
396 1 11 LYS HA 1 11 LYS HD2 . . 4.900 4.436 4.312 4.549 . 0 0 "[ . 1 . 2]" 2
397 1 20 LYS HA 1 20 LYS HD3 . . 4.880 4.045 3.497 4.557 . 0 0 "[ . 1 . 2]" 2
398 1 20 LYS HA 1 20 LYS HD2 . . 4.880 3.188 2.491 4.328 . 0 0 "[ . 1 . 2]" 2
399 1 11 LYS HB2 1 11 LYS HD2 . . 3.800 2.368 2.089 2.509 . 0 0 "[ . 1 . 2]" 2
400 1 11 LYS HD2 1 23 TYR QE . . 5.390 4.902 4.494 5.142 . 0 0 "[ . 1 . 2]" 2
401 1 11 LYS HD2 1 22 PHE HA . . 5.380 5.177 4.835 5.372 . 0 0 "[ . 1 . 2]" 2
402 1 14 LYS HA 1 15 CYS HA . . 4.860 4.306 4.299 4.315 . 0 0 "[ . 1 . 2]" 2
403 1 11 LYS HA 1 11 LYS HD3 . . 4.830 4.514 4.395 4.644 . 0 0 "[ . 1 . 2]" 2
404 1 11 LYS HD2 1 14 LYS HB3 . . 4.130 4.046 3.618 4.153 0.023 7 0 "[ . 1 . 2]" 2
405 1 11 LYS HD3 1 14 LYS HB3 . . 4.720 4.519 4.148 4.721 0.001 13 0 "[ . 1 . 2]" 2
406 1 11 LYS HB2 1 11 LYS HD3 . . 3.820 2.849 2.652 3.076 . 0 0 "[ . 1 . 2]" 2
407 1 14 LYS HA 1 14 LYS QG . . 3.980 3.335 3.287 3.396 . 0 0 "[ . 1 . 2]" 2
408 1 14 LYS HA 1 14 LYS QD . . 4.350 4.117 3.790 4.360 0.010 16 0 "[ . 1 . 2]" 2
409 1 14 LYS QD 1 19 GLY HA2 . . 4.870 3.315 2.068 4.449 . 0 0 "[ . 1 . 2]" 2
410 1 14 LYS QD 1 21 GLY HA2 . . 5.030 4.832 4.433 5.093 0.063 20 0 "[ . 1 . 2]" 2
411 1 11 LYS HA 1 23 TYR QD . . 5.010 4.945 4.803 5.013 0.003 13 0 "[ . 1 . 2]" 2
412 1 24 THR H 1 27 GLN HB3 . . 4.400 4.181 3.914 4.408 0.008 10 0 "[ . 1 . 2]" 2
413 1 22 PHE QD 1 27 GLN HB3 . . 3.620 2.694 2.037 3.158 . 0 0 "[ . 1 . 2]" 2
414 1 11 LYS HA 1 23 TYR QE . . 4.780 4.609 4.024 4.786 0.006 18 0 "[ . 1 . 2]" 2
415 1 22 PHE HA 1 27 GLN HB3 . . 5.230 4.395 3.710 4.684 . 0 0 "[ . 1 . 2]" 2
416 1 22 PHE HA 1 27 GLN HB2 . . 5.300 4.800 4.329 5.071 . 0 0 "[ . 1 . 2]" 2
417 1 11 LYS HA 1 12 PRO HD3 . . 3.020 2.344 2.314 2.364 . 0 0 "[ . 1 . 2]" 2
418 1 27 GLN HB3 1 28 CYS HB3 . . 5.500 5.431 5.330 5.504 0.004 8 0 "[ . 1 . 2]" 2
419 1 27 GLN HB3 1 28 CYS HA . . 4.830 3.988 3.908 4.102 . 0 0 "[ . 1 . 2]" 2
420 1 11 LYS HA 1 11 LYS HG3 . . 3.660 2.523 2.371 2.702 . 0 0 "[ . 1 . 2]" 2
421 1 11 LYS HA 1 11 LYS HG2 . . 3.410 2.651 2.466 2.808 . 0 0 "[ . 1 . 2]" 2
422 1 16 GLU H 1 31 HIS HD2 . . 5.500 5.010 4.811 5.338 . 0 0 "[ . 1 . 2]" 2
423 1 21 GLY H 1 22 PHE HZ . . 5.290 4.927 4.436 5.288 . 0 0 "[ . 1 . 2]" 2
424 1 29 TYR QD 1 32 GLN HB3 . . 5.140 4.243 3.458 4.883 . 0 0 "[ . 1 . 2]" 2
425 1 22 PHE HZ 1 31 HIS HD2 . . 4.290 3.381 2.733 3.818 . 0 0 "[ . 1 . 2]" 2
426 1 29 TYR QD 1 32 GLN HB2 . . 4.930 4.032 3.171 4.497 . 0 0 "[ . 1 . 2]" 2
427 1 35 HIS HB3 1 35 HIS HD2 . . 3.860 3.768 3.640 3.830 . 0 0 "[ . 1 . 2]" 2
428 1 29 TYR QE 1 32 GLN HB2 . . 5.500 5.168 4.462 5.505 0.005 10 0 "[ . 1 . 2]" 2
429 1 29 TYR QE 1 32 GLN HB3 . . 5.500 4.765 4.194 5.389 . 0 0 "[ . 1 . 2]" 2
430 1 29 TYR HA 1 32 GLN HB3 . . 3.800 3.338 2.874 3.607 . 0 0 "[ . 1 . 2]" 2
431 1 15 CYS HB3 1 31 HIS HD2 . . 4.000 3.812 3.665 3.900 . 0 0 "[ . 1 . 2]" 2
432 1 15 CYS HB2 1 22 PHE HZ . . 4.920 3.531 2.934 4.140 . 0 0 "[ . 1 . 2]" 2
433 1 32 GLN HB3 1 35 HIS HB2 . . 5.500 4.989 4.160 5.477 . 0 0 "[ . 1 . 2]" 2
434 1 31 HIS HB3 1 31 HIS HD2 . . 3.560 2.858 2.812 2.927 . 0 0 "[ . 1 . 2]" 2
435 1 31 HIS HD2 1 32 GLN QG . . 4.110 3.182 2.503 3.885 . 0 0 "[ . 1 . 2]" 2
436 1 22 PHE HZ 1 31 HIS HB3 . . 3.640 2.439 2.113 2.703 . 0 0 "[ . 1 . 2]" 2
437 1 31 HIS HD2 1 32 GLN HB2 . . 4.490 4.041 3.652 4.465 . 0 0 "[ . 1 . 2]" 2
438 1 31 HIS HD2 1 32 GLN HB3 . . 5.230 4.848 4.580 5.004 . 0 0 "[ . 1 . 2]" 2
439 1 17 GLU HG2 1 35 HIS HB2 . . 5.170 3.718 2.487 5.166 . 0 0 "[ . 1 . 2]" 2
440 1 20 LYS HB3 1 22 PHE HZ . . 4.520 2.340 2.021 2.692 . 0 0 "[ . 1 . 2]" 2
441 1 20 LYS HD2 1 22 PHE HZ . . 4.580 4.249 3.620 4.634 0.054 10 0 "[ . 1 . 2]" 2
442 1 32 GLN HA 1 35 HIS HB3 . . 5.500 5.245 4.914 5.481 . 0 0 "[ . 1 . 2]" 2
443 1 31 HIS HB2 1 32 GLN H . . 4.010 3.980 3.899 4.026 0.016 8 0 "[ . 1 . 2]" 2
444 1 31 HIS H 1 31 HIS HB2 . . 3.380 2.982 2.786 3.099 . 0 0 "[ . 1 . 2]" 2
445 1 22 PHE QE 1 31 HIS HB3 . . 4.350 3.098 2.767 3.235 . 0 0 "[ . 1 . 2]" 2
446 1 22 PHE QE 1 31 HIS HB2 . . 4.430 3.258 2.815 3.625 . 0 0 "[ . 1 . 2]" 2
447 1 22 PHE HZ 1 31 HIS HB2 . . 4.190 2.786 2.506 3.299 . 0 0 "[ . 1 . 2]" 2
448 1 35 HIS HB2 1 35 HIS HD2 . . 3.470 2.709 2.690 2.735 . 0 0 "[ . 1 . 2]" 2
449 1 32 GLN QG 1 35 HIS HD2 . . 3.920 3.560 3.114 3.917 . 0 0 "[ . 1 . 2]" 2
450 1 32 GLN HB2 1 35 HIS HD2 . . 5.500 5.107 4.638 5.494 . 0 0 "[ . 1 . 2]" 2
451 1 32 GLN HB3 1 35 HIS HD2 . . 5.450 4.835 4.232 5.317 . 0 0 "[ . 1 . 2]" 2
452 1 17 GLU HG2 1 35 HIS HD2 . . 5.090 3.721 2.714 4.678 . 0 0 "[ . 1 . 2]" 2
453 1 17 GLU HB2 1 35 HIS HD2 . . 4.080 2.700 2.440 3.031 . 0 0 "[ . 1 . 2]" 2
454 1 17 GLU HB3 1 35 HIS HD2 . . 4.080 3.840 3.561 4.069 . 0 0 "[ . 1 . 2]" 2
455 1 12 PRO HG2 1 13 PHE H . . 4.580 2.770 2.554 2.958 . 0 0 "[ . 1 . 2]" 2
456 1 33 ARG H 1 33 ARG HG3 . . 3.930 3.022 2.024 3.937 0.007 17 0 "[ . 1 . 2]" 2
457 1 12 PRO HG2 1 13 PHE QE . . 4.880 3.783 3.630 3.992 . 0 0 "[ . 1 . 2]" 2
458 1 12 PRO HG3 1 13 PHE QE . . 4.880 4.227 4.086 4.498 . 0 0 "[ . 1 . 2]" 2
459 1 12 PRO HG3 1 23 TYR QD . . 4.900 3.492 2.822 4.020 . 0 0 "[ . 1 . 2]" 2
460 1 12 PRO HG2 1 13 PHE QD . . 4.090 2.091 2.000 2.212 . 0 0 "[ . 1 . 2]" 2
461 1 12 PRO HG2 1 23 TYR HA . . 4.680 2.407 2.069 3.055 . 0 0 "[ . 1 . 2]" 2
462 1 12 PRO HG3 1 23 TYR HA . . 4.680 3.365 2.858 3.917 . 0 0 "[ . 1 . 2]" 2
463 1 33 ARG HA 1 33 ARG HG2 . . 4.090 3.076 2.286 3.971 . 0 0 "[ . 1 . 2]" 2
464 1 28 CYS HB3 1 29 TYR H . . 3.560 2.616 2.434 2.789 . 0 0 "[ . 1 . 2]" 2
465 1 22 PHE HB2 1 28 CYS HB3 . . 4.210 4.178 3.867 4.222 0.012 10 0 "[ . 1 . 2]" 2
466 1 22 PHE HB2 1 28 CYS HB2 . . 3.320 2.554 2.189 2.762 . 0 0 "[ . 1 . 2]" 2
467 1 12 PRO HD2 1 23 TYR QD . . 3.930 2.926 2.741 3.146 . 0 0 "[ . 1 . 2]" 2
468 1 12 PRO HD3 1 13 PHE QD . . 4.910 4.795 4.701 4.902 . 0 0 "[ . 1 . 2]" 2
469 1 12 PRO HD2 1 23 TYR QE . . 5.220 3.746 3.181 4.061 . 0 0 "[ . 1 . 2]" 2
470 1 12 PRO HD2 1 23 TYR HA . . 3.550 3.406 3.071 3.554 0.004 14 0 "[ . 1 . 2]" 2
471 1 39 LYS HA 1 40 PRO HD2 . . 3.250 2.230 1.926 2.416 . 0 0 "[ . 1 . 2]" 2
472 1 39 LYS HA 1 40 PRO HD3 . . 3.250 2.280 2.253 2.412 . 0 0 "[ . 1 . 2]" 2
473 1 11 LYS HA 1 12 PRO HD2 . . 3.110 2.497 2.435 2.538 . 0 0 "[ . 1 . 2]" 2
474 1 12 PRO HD2 1 13 PHE HB2 . . 5.500 4.797 4.688 4.968 . 0 0 "[ . 1 . 2]" 2
475 1 11 LYS HB2 1 12 PRO HD2 . . 4.600 3.615 3.563 3.720 . 0 0 "[ . 1 . 2]" 2
476 1 11 LYS HB2 1 12 PRO HD3 . . 5.000 4.695 4.659 4.763 . 0 0 "[ . 1 . 2]" 2
477 1 11 LYS HB3 1 12 PRO HD3 . . 4.260 3.486 3.439 3.611 . 0 0 "[ . 1 . 2]" 2
478 1 11 LYS HB3 1 12 PRO HD2 . . 3.710 2.049 1.994 2.197 . 0 0 "[ . 1 . 2]" 2
479 1 11 LYS HG3 1 12 PRO HD3 . . 4.830 4.321 4.148 4.534 . 0 0 "[ . 1 . 2]" 2
480 1 11 LYS HG3 1 12 PRO HD2 . . 5.300 3.668 3.517 3.834 . 0 0 "[ . 1 . 2]" 2
481 1 11 LYS HD3 1 12 PRO HD2 . . 5.500 3.931 3.537 4.330 . 0 0 "[ . 1 . 2]" 2
482 1 11 LYS HG2 1 12 PRO HD2 . . 4.900 2.405 2.297 2.520 . 0 0 "[ . 1 . 2]" 2
483 1 11 LYS HG2 1 12 PRO HD3 . . 5.110 3.459 3.316 3.667 . 0 0 "[ . 1 . 2]" 2
484 1 11 LYS HE2 1 11 LYS HG2 . . 3.930 2.835 2.316 3.579 . 0 0 "[ . 1 . 2]" 2
485 1 10 GLU QG 1 11 LYS HG3 . . 5.240 4.941 4.289 5.210 . 0 0 "[ . 1 . 2]" 2
486 1 11 LYS HG3 1 14 LYS HB3 . . 5.500 5.453 5.298 5.512 0.012 7 0 "[ . 1 . 2]" 2
487 1 14 LYS QG 1 21 GLY HA2 . . 5.150 4.646 3.923 5.145 . 0 0 "[ . 1 . 2]" 2
488 1 27 GLN HA 1 30 SER H . . 4.060 3.423 3.224 3.653 . 0 0 "[ . 1 . 2]" 2
489 1 12 PRO HD3 1 23 TYR HA . . 5.070 4.577 4.080 4.854 . 0 0 "[ . 1 . 2]" 2
490 1 10 GLU H 1 10 GLU QB . . 3.580 2.545 2.202 3.206 . 0 0 "[ . 1 . 2]" 2
491 1 10 GLU QB 1 11 LYS H . . 3.990 3.070 2.163 3.569 . 0 0 "[ . 1 . 2]" 2
492 1 10 GLU QB 1 11 LYS HA . . 4.800 4.431 4.058 4.558 . 0 0 "[ . 1 . 2]" 2
493 1 10 GLU QB 1 11 LYS HG3 . . 5.340 5.198 4.993 5.337 . 0 0 "[ . 1 . 2]" 2
494 1 11 LYS HA 1 12 PRO QG . . 4.630 4.065 4.024 4.092 . 0 0 "[ . 1 . 2]" 2
495 1 11 LYS HB2 1 11 LYS QE . . 4.730 3.958 3.714 4.112 . 0 0 "[ . 1 . 2]" 2
496 1 11 LYS HB3 1 11 LYS QE . . 4.940 4.036 3.931 4.257 . 0 0 "[ . 1 . 2]" 2
497 1 11 LYS QE 1 12 PRO HD2 . . 5.340 4.468 4.230 4.867 . 0 0 "[ . 1 . 2]" 2
498 1 11 LYS QE 1 23 TYR QD . . 4.450 4.000 3.550 4.398 . 0 0 "[ . 1 . 2]" 2
499 1 11 LYS QE 1 23 TYR QE . . 3.610 2.604 2.244 3.367 . 0 0 "[ . 1 . 2]" 2
500 1 12 PRO QB 1 13 PHE H . . 4.100 3.446 3.322 3.545 . 0 0 "[ . 1 . 2]" 2
501 1 12 PRO QB 1 13 PHE QE . . 4.040 2.235 2.085 2.393 . 0 0 "[ . 1 . 2]" 2
502 1 12 PRO QB 1 13 PHE HZ . . 4.940 4.223 3.989 4.474 . 0 0 "[ . 1 . 2]" 2
503 1 12 PRO QG 1 13 PHE H . . 3.760 2.733 2.527 2.910 . 0 0 "[ . 1 . 2]" 2
504 1 12 PRO QG 1 13 PHE QD . . 3.510 2.075 1.987 2.192 . 0 0 "[ . 1 . 2]" 2
505 1 12 PRO QG 1 13 PHE QE . . 4.270 3.530 3.403 3.736 . 0 0 "[ . 1 . 2]" 2
506 1 12 PRO QG 1 23 TYR QD . . 4.250 3.008 2.490 3.432 . 0 0 "[ . 1 . 2]" 2
507 1 13 PHE QD 1 25 ASN QB . . 4.190 3.399 3.197 3.651 . 0 0 "[ . 1 . 2]" 2
508 1 13 PHE QE 1 25 ASN QB . . 3.820 3.023 2.780 3.449 . 0 0 "[ . 1 . 2]" 2
509 1 13 PHE HZ 1 25 ASN QB . . 5.220 4.263 3.404 4.624 . 0 0 "[ . 1 . 2]" 2
510 1 15 CYS H 1 20 LYS QB . . 4.720 2.948 2.656 3.309 . 0 0 "[ . 1 . 2]" 2
511 1 15 CYS HA 1 16 GLU QG . . 5.340 4.672 4.492 5.224 . 0 0 "[ . 1 . 2]" 2
512 1 16 GLU H 1 16 GLU QG . . 3.740 2.620 2.503 3.205 . 0 0 "[ . 1 . 2]" 2
513 1 16 GLU HA 1 16 GLU QG . . 3.430 3.294 3.260 3.419 . 0 0 "[ . 1 . 2]" 2
514 1 16 GLU HB2 1 32 GLN QE . . 5.040 4.359 3.632 4.837 . 0 0 "[ . 1 . 2]" 2
515 1 16 GLU HB3 1 32 GLN QE . . 4.330 2.950 2.324 3.553 . 0 0 "[ . 1 . 2]" 2
516 1 16 GLU QG 1 17 GLU H . . 4.560 2.483 2.248 2.726 . 0 0 "[ . 1 . 2]" 2
517 1 16 GLU QG 1 17 GLU QG . . 3.810 2.751 2.419 3.637 . 0 0 "[ . 1 . 2]" 2
518 1 16 GLU QG 1 32 GLN QE . . 4.910 2.875 1.834 3.985 . 0 0 "[ . 1 . 2]" 2
519 1 17 GLU H 1 17 GLU QB . . 3.140 2.275 2.248 2.281 . 0 0 "[ . 1 . 2]" 2
520 1 17 GLU H 1 17 GLU QG . . 3.630 2.792 2.570 3.417 . 0 0 "[ . 1 . 2]" 2
521 1 17 GLU QG 1 18 CYS H . . 4.320 4.087 4.003 4.288 . 0 0 "[ . 1 . 2]" 2
522 1 17 GLU QG 1 32 GLN QG . . 4.760 3.779 2.706 4.675 . 0 0 "[ . 1 . 2]" 2
523 1 17 GLU QG 1 35 HIS HB2 . . 4.470 2.681 2.247 4.293 . 0 0 "[ . 1 . 2]" 2
524 1 17 GLU QG 1 35 HIS HB3 . . 4.680 2.505 2.056 4.174 . 0 0 "[ . 1 . 2]" 2
525 1 17 GLU QG 1 35 HIS HD2 . . 4.450 2.988 2.600 3.496 . 0 0 "[ . 1 . 2]" 2
526 1 19 GLY H 1 20 LYS QB . . 4.930 3.541 3.491 3.615 . 0 0 "[ . 1 . 2]" 2
527 1 19 GLY HA3 1 20 LYS QB . . 5.340 5.109 5.025 5.153 . 0 0 "[ . 1 . 2]" 2
528 1 20 LYS H 1 20 LYS QB . . 2.960 2.133 2.087 2.214 . 0 0 "[ . 1 . 2]" 2
529 1 20 LYS H 1 20 LYS QG . . 4.080 3.980 3.824 4.039 . 0 0 "[ . 1 . 2]" 2
530 1 20 LYS QB 1 21 GLY H . . 3.570 3.216 2.736 3.577 0.007 7 0 "[ . 1 . 2]" 2
531 1 20 LYS QB 1 22 PHE QD . . 5.340 3.751 3.562 4.000 . 0 0 "[ . 1 . 2]" 2
532 1 20 LYS QB 1 22 PHE QE . . 3.830 2.172 1.985 2.442 . 0 0 "[ . 1 . 2]" 2
533 1 20 LYS QB 1 31 HIS HE1 . . 4.290 3.458 3.146 3.597 . 0 0 "[ . 1 . 2]" 2
534 1 20 LYS QE 1 20 LYS QG . . 3.200 2.204 2.040 2.611 . 0 0 "[ . 1 . 2]" 2
535 1 20 LYS QG 1 21 GLY H . . 3.560 2.034 1.848 2.431 . 0 0 "[ . 1 . 2]" 2
536 1 20 LYS QG 1 22 PHE QE . . 4.770 2.791 2.433 3.494 . 0 0 "[ . 1 . 2]" 2
537 1 20 LYS QG 1 22 PHE HZ . . 4.220 2.254 1.974 3.459 . 0 0 "[ . 1 . 2]" 2
538 1 20 LYS QD 1 21 GLY H . . 4.700 4.007 3.731 4.514 . 0 0 "[ . 1 . 2]" 2
539 1 20 LYS QD 1 22 PHE QE . . 4.930 3.968 2.847 4.213 . 0 0 "[ . 1 . 2]" 2
540 1 20 LYS QD 1 22 PHE HZ . . 3.710 3.346 1.991 3.681 . 0 0 "[ . 1 . 2]" 2
541 1 20 LYS QE 1 31 HIS HE1 . . 5.340 4.342 3.051 5.024 . 0 0 "[ . 1 . 2]" 2
542 1 24 THR HB 1 25 ASN QB . . 5.340 4.670 4.225 5.359 0.019 7 0 "[ . 1 . 2]" 2
543 1 25 ASN QB 1 29 TYR H . . 5.340 4.982 4.481 5.343 0.003 1 0 "[ . 1 . 2]" 2
544 1 26 SER HA 1 29 TYR QB . . 3.300 3.117 2.909 3.283 . 0 0 "[ . 1 . 2]" 2
545 1 29 TYR H 1 29 TYR QB . . 2.760 2.230 2.178 2.264 . 0 0 "[ . 1 . 2]" 2
546 1 29 TYR HA 1 32 GLN QE . . 5.340 4.486 3.688 5.053 . 0 0 "[ . 1 . 2]" 2
547 1 29 TYR QB 1 30 SER H . . 3.150 2.383 2.220 2.556 . 0 0 "[ . 1 . 2]" 2
548 1 29 TYR QB 1 32 GLN HB3 . . 5.340 5.137 4.643 5.361 0.021 17 0 "[ . 1 . 2]" 2
549 1 29 TYR QE 1 33 ARG QG . . 4.670 3.478 2.221 4.652 . 0 0 "[ . 1 . 2]" 2
550 1 30 SER HA 1 33 ARG QB . . 4.090 3.890 3.421 4.095 0.005 7 0 "[ . 1 . 2]" 2
551 1 30 SER HA 1 33 ARG QG . . 4.110 3.264 2.412 4.103 . 0 0 "[ . 1 . 2]" 2
552 1 32 GLN HB2 1 32 GLN QE . . 4.400 3.686 2.751 4.238 . 0 0 "[ . 1 . 2]" 2
553 1 33 ARG H 1 33 ARG QB . . 2.980 2.400 2.225 2.670 . 0 0 "[ . 1 . 2]" 2
554 1 33 ARG H 1 33 ARG QG . . 3.210 2.355 1.903 2.673 . 0 0 "[ . 1 . 2]" 2
555 1 33 ARG HA 1 33 ARG QG . . 3.260 2.806 2.228 3.343 0.083 13 0 "[ . 1 . 2]" 2
556 1 33 ARG QB 1 33 ARG QD . . 3.330 2.148 2.037 2.333 . 0 0 "[ . 1 . 2]" 2
557 1 33 ARG QB 1 34 SER H . . 3.900 2.880 2.324 3.622 . 0 0 "[ . 1 . 2]" 2
558 1 33 ARG QG 1 34 SER H . . 4.650 3.309 1.851 4.312 . 0 0 "[ . 1 . 2]" 2
559 1 38 GLU H 1 38 GLU QB . . 3.540 2.530 2.188 3.232 . 0 0 "[ . 1 . 2]" 2
560 1 38 GLU QB 1 39 LYS H . . 4.310 3.408 2.158 4.047 . 0 0 "[ . 1 . 2]" 2
561 1 39 LYS H 1 39 LYS QB . . 3.540 2.611 2.252 3.299 . 0 0 "[ . 1 . 2]" 2
562 1 39 LYS HA 1 40 PRO QD . . 2.830 2.000 1.853 2.099 . 0 0 "[ . 1 . 2]" 2
563 1 39 LYS QB 1 40 PRO QD . . 3.590 2.520 1.985 3.570 . 0 0 "[ . 1 . 2]" 2
564 1 39 LYS QG 1 40 PRO QD . . 4.690 3.100 1.896 4.092 . 0 0 "[ . 1 . 2]" 2
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