Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585073 | 2mvi RC | 25269 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvi
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 6
_Distance_constraint_stats_list.Viol_count 73
_Distance_constraint_stats_list.Viol_total 118.406
_Distance_constraint_stats_list.Viol_max 0.134
_Distance_constraint_stats_list.Viol_rms 0.0535
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0493
_Distance_constraint_stats_list.Viol_average_violations_only 0.0811
_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 5 CYS 2.655 0.119 19 0 "[ . 1 . 2]"
1 12 CYS 3.266 0.134 19 0 "[ . 1 . 2]"
1 21 CYS 3.266 0.134 19 0 "[ . 1 . 2]"
1 28 CYS 2.655 0.119 19 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 12 CYS SG 1 21 CYS SG . . 2.000 1.989 1.984 1.993 . 0 0 "[ . 1 . 2]" 1
2 1 12 CYS SG 1 21 CYS CB . . 3.000 3.128 3.122 3.134 0.134 19 0 "[ . 1 . 2]" 1
3 1 12 CYS CB 1 21 CYS SG . . 3.000 3.035 3.013 3.105 0.105 20 0 "[ . 1 . 2]" 1
4 1 5 CYS SG 1 28 CYS SG . . 2.000 2.090 1.997 2.119 0.119 19 0 "[ . 1 . 2]" 1
5 1 5 CYS SG 1 28 CYS CB . . 3.000 2.968 2.960 2.981 . 0 0 "[ . 1 . 2]" 1
6 1 5 CYS CB 1 28 CYS SG . . 3.000 3.041 2.995 3.109 0.109 6 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 558
_Distance_constraint_stats_list.Viol_count 685
_Distance_constraint_stats_list.Viol_total 7880.933
_Distance_constraint_stats_list.Viol_max 27.612
_Distance_constraint_stats_list.Viol_rms 0.8543
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0353
_Distance_constraint_stats_list.Viol_average_violations_only 0.5753
_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 1 LYS 0.347 0.025 5 0 "[ . 1 . 2]"
1 2 PRO 2.078 0.086 9 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TRP 2.494 0.086 9 0 "[ . 1 . 2]"
1 5 CYS 0.514 0.031 3 0 "[ . 1 . 2]"
1 6 TRP 0.363 0.022 12 0 "[ . 1 . 2]"
1 7 TYR 0.322 0.025 5 0 "[ . 1 . 2]"
1 8 THR 0.618 0.031 18 0 "[ . 1 . 2]"
1 9 LEU 0.931 0.041 13 0 "[ . 1 . 2]"
1 10 ALA 0.294 0.041 13 0 "[ . 1 . 2]"
1 11 MET 0.259 0.019 20 0 "[ . 1 . 2]"
1 12 CYS 0.030 0.008 13 0 "[ . 1 . 2]"
1 13 GLY 0.003 0.002 6 0 "[ . 1 . 2]"
1 14 ALA 0.136 0.014 3 0 "[ . 1 . 2]"
1 15 GLY 0.027 0.015 10 0 "[ . 1 . 2]"
1 16 TYR 0.154 0.015 10 0 "[ . 1 . 2]"
1 17 ASP 0.680 0.047 18 0 "[ . 1 . 2]"
1 18 SER 0.478 0.023 8 0 "[ . 1 . 2]"
1 19 GLY 0.541 0.047 18 0 "[ . 1 . 2]"
1 20 THR 0.349 0.023 8 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 0.165 0.018 14 0 "[ . 1 . 2]"
1 23 TYR 0.312 0.023 5 0 "[ . 1 . 2]"
1 24 MET 2.120 0.057 19 0 "[ . 1 . 2]"
1 25 TYR 1.412 0.057 19 0 "[ . 1 . 2]"
1 26 SER 0.101 0.017 3 0 "[ . 1 . 2]"
1 27 HIS 0.854 0.060 7 0 "[ . 1 . 2]"
1 28 CYS 2.645 0.075 7 0 "[ . 1 . 2]"
1 29 PHE 3.065 0.075 7 0 "[ . 1 . 2]"
1 30 GLY 0.504 0.036 6 0 "[ . 1 . 2]"
1 31 VAL 0.156 0.024 14 0 "[ . 1 . 2]"
1 32 LYS 0.702 0.060 7 0 "[ . 1 . 2]"
1 33 HIS 0.175 0.013 4 0 "[ . 1 . 2]"
1 34 SER 0.075 0.058 8 0 "[ . 1 . 2]"
1 35 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 HIS 0.017 0.003 11 0 "[ . 1 . 2]"
1 43 CYS 382.170 27.612 5 20 [****+******-********]
2 1 NAG 382.153 27.612 5 20 [****+******-********]
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 2 PRO HG2 1 4 TRP HE1 . . 5.500 5.489 5.469 5.507 0.007 12 0 "[ . 1 . 2]" 2
2 1 2 PRO HG3 1 4 TRP HE1 . . 5.500 5.572 5.560 5.586 0.086 9 0 "[ . 1 . 2]" 2
3 1 2 PRO HB2 1 4 TRP HE1 . . 4.630 3.551 3.538 3.562 . 0 0 "[ . 1 . 2]" 2
4 1 2 PRO HB3 1 4 TRP HE1 . . 4.520 4.524 4.500 4.537 0.017 1 0 "[ . 1 . 2]" 2
5 1 22 ASP HA 1 25 TYR H . . 4.210 3.998 3.986 4.009 . 0 0 "[ . 1 . 2]" 2
6 1 25 TYR H 1 26 SER HB2 . . 5.500 4.591 4.493 4.688 . 0 0 "[ . 1 . 2]" 2
7 1 25 TYR H 1 26 SER HB3 . . 5.500 5.146 5.013 5.293 . 0 0 "[ . 1 . 2]" 2
8 1 25 TYR H 1 25 TYR HB3 . . 3.620 3.546 3.541 3.548 . 0 0 "[ . 1 . 2]" 2
9 1 24 MET HG2 1 25 TYR H . . 5.290 5.108 5.100 5.114 . 0 0 "[ . 1 . 2]" 2
10 1 24 MET HG3 1 25 TYR H . . 5.500 4.870 4.821 4.880 . 0 0 "[ . 1 . 2]" 2
11 1 24 MET H 1 24 MET HG3 . . 3.410 3.297 3.174 3.325 . 0 0 "[ . 1 . 2]" 2
12 1 24 MET H 1 28 CYS HB3 . . 5.480 5.037 4.973 5.147 . 0 0 "[ . 1 . 2]" 2
13 1 24 MET H 1 24 MET ME . . 4.130 2.267 2.125 2.302 . 0 0 "[ . 1 . 2]" 2
14 1 21 CYS HB3 1 22 ASP H . . 2.850 2.079 2.041 2.108 . 0 0 "[ . 1 . 2]" 2
15 1 23 TYR HB3 1 24 MET H . . 5.500 4.103 4.093 4.108 . 0 0 "[ . 1 . 2]" 2
16 1 19 GLY H 1 20 THR HB . . 5.500 5.249 5.199 5.501 0.001 7 0 "[ . 1 . 2]" 2
17 1 17 ASP HA 1 19 GLY H . . 5.110 4.832 4.809 4.841 . 0 0 "[ . 1 . 2]" 2
18 1 18 SER HA 1 19 GLY H . . 3.240 2.398 2.393 2.409 . 0 0 "[ . 1 . 2]" 2
19 1 19 GLY H 1 19 GLY HA2 . . 2.720 2.388 2.385 2.390 . 0 0 "[ . 1 . 2]" 2
20 1 19 GLY H 1 19 GLY HA3 . . 2.860 2.571 2.568 2.575 . 0 0 "[ . 1 . 2]" 2
21 1 2 PRO HB3 1 3 ALA H . . 3.760 3.194 3.187 3.207 . 0 0 "[ . 1 . 2]" 2
22 1 2 PRO HG3 1 3 ALA H . . 5.500 4.628 4.612 4.660 . 0 0 "[ . 1 . 2]" 2
23 1 3 ALA H 1 3 ALA MB . . 2.790 2.276 2.121 2.310 . 0 0 "[ . 1 . 2]" 2
24 1 2 PRO HB2 1 3 ALA H . . 4.150 2.034 2.015 2.071 . 0 0 "[ . 1 . 2]" 2
25 1 31 VAL MG2 1 33 HIS H . . 5.470 5.048 4.789 5.270 . 0 0 "[ . 1 . 2]" 2
26 1 32 LYS HA 1 33 HIS H . . 2.790 2.205 2.141 2.351 . 0 0 "[ . 1 . 2]" 2
27 1 33 HIS H 1 33 HIS HB2 . . 3.680 2.728 2.304 3.680 . 0 0 "[ . 1 . 2]" 2
28 1 33 HIS H 1 33 HIS HB3 . . 3.680 3.400 2.727 3.683 0.003 14 0 "[ . 1 . 2]" 2
29 1 35 SER H 1 35 SER HB2 . . 4.100 2.841 2.410 3.590 . 0 0 "[ . 1 . 2]" 2
30 1 25 TYR QE 1 33 HIS H . . 5.500 5.509 5.501 5.513 0.013 4 0 "[ . 1 . 2]" 2
31 1 10 ALA HA 1 12 CYS H . . 5.200 4.373 4.244 4.544 . 0 0 "[ . 1 . 2]" 2
32 1 11 MET HG3 1 12 CYS H . . 5.500 4.263 4.214 4.312 . 0 0 "[ . 1 . 2]" 2
33 1 11 MET HB2 1 12 CYS H . . 3.240 2.014 1.948 2.145 . 0 0 "[ . 1 . 2]" 2
34 1 12 CYS H 1 24 MET ME . . 5.030 4.977 4.760 5.038 0.008 13 0 "[ . 1 . 2]" 2
35 1 12 CYS H 1 12 CYS HB3 . . 2.820 2.359 2.340 2.441 . 0 0 "[ . 1 . 2]" 2
36 1 12 CYS H 1 12 CYS HB2 . . 3.590 3.570 3.566 3.583 . 0 0 "[ . 1 . 2]" 2
37 1 11 MET HB3 1 12 CYS H . . 3.610 3.017 2.819 3.309 . 0 0 "[ . 1 . 2]" 2
38 1 35 SER H 1 35 SER HB3 . . 4.100 2.958 2.268 3.673 . 0 0 "[ . 1 . 2]" 2
39 1 11 MET HG2 1 12 CYS H . . 5.500 4.590 4.088 4.793 . 0 0 "[ . 1 . 2]" 2
40 1 12 CYS HA 1 13 GLY H . . 3.420 2.331 2.312 2.362 . 0 0 "[ . 1 . 2]" 2
41 1 12 CYS HB2 1 13 GLY H . . 3.420 2.672 2.588 2.726 . 0 0 "[ . 1 . 2]" 2
42 1 13 GLY H 1 14 ALA MB . . 4.920 4.713 4.671 4.768 . 0 0 "[ . 1 . 2]" 2
43 1 28 CYS H 1 31 VAL MG2 . . 5.500 4.625 4.369 4.899 . 0 0 "[ . 1 . 2]" 2
44 1 24 MET HA 1 28 CYS H . . 3.410 3.372 3.340 3.416 0.006 19 0 "[ . 1 . 2]" 2
45 1 27 HIS HA 1 28 CYS H . . 3.460 2.649 2.632 2.702 . 0 0 "[ . 1 . 2]" 2
46 1 28 CYS H 1 28 CYS HB2 . . 2.780 2.635 2.600 2.644 . 0 0 "[ . 1 . 2]" 2
47 1 28 CYS H 1 29 PHE HB3 . . 5.500 5.451 5.441 5.483 . 0 0 "[ . 1 . 2]" 2
48 1 28 CYS H 1 28 CYS HB3 . . 3.390 2.979 2.966 2.992 . 0 0 "[ . 1 . 2]" 2
49 1 13 GLY H 1 15 GLY HA2 . . 5.190 5.103 4.892 5.191 0.001 18 0 "[ . 1 . 2]" 2
50 1 12 CYS HB3 1 13 GLY H . . 4.320 3.980 3.907 4.015 . 0 0 "[ . 1 . 2]" 2
51 1 28 CYS H 1 29 PHE HB2 . . 4.220 3.997 3.983 4.026 . 0 0 "[ . 1 . 2]" 2
52 1 17 ASP HA 1 18 SER H . . 2.650 2.656 2.626 2.661 0.011 8 0 "[ . 1 . 2]" 2
53 1 17 ASP HB2 1 18 SER H . . 3.710 3.178 3.154 3.478 . 0 0 "[ . 1 . 2]" 2
54 1 18 SER H 1 20 THR MG . . 3.780 1.898 1.864 1.907 . 0 0 "[ . 1 . 2]" 2
55 1 20 THR HA 1 21 CYS H . . 2.680 2.194 2.189 2.198 . 0 0 "[ . 1 . 2]" 2
56 1 21 CYS H 1 21 CYS HB2 . . 2.850 2.828 2.794 2.847 . 0 0 "[ . 1 . 2]" 2
57 1 26 SER H 1 28 CYS HB2 . . 4.150 4.053 4.013 4.113 . 0 0 "[ . 1 . 2]" 2
58 1 23 TYR H 1 24 MET HG3 . . 5.500 5.476 5.320 5.510 0.010 13 0 "[ . 1 . 2]" 2
59 1 23 TYR H 1 24 MET HB2 . . 5.080 4.699 4.691 4.734 . 0 0 "[ . 1 . 2]" 2
60 1 24 MET HB2 1 26 SER H . . 5.430 4.679 4.652 4.685 . 0 0 "[ . 1 . 2]" 2
61 1 24 MET HB3 1 26 SER H . . 5.220 4.919 4.908 4.933 . 0 0 "[ . 1 . 2]" 2
62 1 26 SER H 1 28 CYS HB3 . . 5.450 4.910 4.794 4.970 . 0 0 "[ . 1 . 2]" 2
63 1 26 SER H 1 31 VAL MG2 . . 5.500 5.355 5.010 5.517 0.017 3 0 "[ . 1 . 2]" 2
64 1 32 LYS H 1 32 LYS HG3 . . 4.570 4.387 4.101 4.460 . 0 0 "[ . 1 . 2]" 2
65 1 29 PHE HB2 1 32 LYS H . . 4.920 4.806 4.642 4.921 0.001 20 0 "[ . 1 . 2]" 2
66 1 25 TYR HA 1 32 LYS H . . 4.460 3.801 3.511 4.017 . 0 0 "[ . 1 . 2]" 2
67 1 32 LYS H 1 32 LYS HE2 . . 5.500 5.195 4.641 5.507 0.007 13 0 "[ . 1 . 2]" 2
68 1 32 LYS H 1 32 LYS HE3 . . 5.500 5.026 4.591 5.504 0.004 18 0 "[ . 1 . 2]" 2
69 1 31 VAL HB 1 32 LYS H . . 4.050 3.815 3.765 3.875 . 0 0 "[ . 1 . 2]" 2
70 1 32 LYS H 1 32 LYS HG2 . . 4.570 4.453 4.227 4.595 0.025 7 0 "[ . 1 . 2]" 2
71 1 31 VAL MG2 1 32 LYS H . . 3.460 2.042 1.918 2.196 . 0 0 "[ . 1 . 2]" 2
72 1 41 TYR HA 1 43 CYS H . . 4.450 4.216 4.191 4.235 . 0 0 "[ . 1 . 2]" 2
73 1 42 HIS HA 1 43 CYS H . . 3.170 2.819 2.808 2.840 . 0 0 "[ . 1 . 2]" 2
74 1 42 HIS HB3 1 43 CYS H . . 4.550 4.324 4.172 4.405 . 0 0 "[ . 1 . 2]" 2
75 1 41 TYR HB3 1 43 CYS H . . 3.460 2.621 2.572 2.647 . 0 0 "[ . 1 . 2]" 2
76 1 17 ASP H 1 17 ASP HB2 . . 3.160 2.625 2.552 2.670 . 0 0 "[ . 1 . 2]" 2
77 1 17 ASP H 1 18 SER HA . . 5.320 5.080 5.037 5.130 . 0 0 "[ . 1 . 2]" 2
78 1 16 TYR HB2 1 17 ASP H . . 3.330 3.098 3.024 3.177 . 0 0 "[ . 1 . 2]" 2
79 1 4 TRP HB2 1 5 CYS H . . 3.790 2.594 2.414 2.748 . 0 0 "[ . 1 . 2]" 2
80 1 5 CYS H 1 23 TYR HB2 . . 5.190 4.863 4.697 5.039 . 0 0 "[ . 1 . 2]" 2
81 1 5 CYS H 1 5 CYS HB2 . . 2.830 2.673 2.656 2.689 . 0 0 "[ . 1 . 2]" 2
82 1 2 PRO HG3 1 5 CYS H . . 4.760 3.962 3.861 4.174 . 0 0 "[ . 1 . 2]" 2
83 1 2 PRO HB2 1 5 CYS H . . 4.300 3.772 3.679 3.844 . 0 0 "[ . 1 . 2]" 2
84 1 20 THR H 1 20 THR HA . . 2.920 2.902 2.895 2.906 . 0 0 "[ . 1 . 2]" 2
85 1 19 GLY HA2 1 20 THR H . . 3.090 2.379 2.371 2.388 . 0 0 "[ . 1 . 2]" 2
86 1 17 ASP HB3 1 20 THR H . . 3.730 2.350 1.952 2.395 . 0 0 "[ . 1 . 2]" 2
87 1 17 ASP HA 1 20 THR H . . 4.560 4.343 4.312 4.355 . 0 0 "[ . 1 . 2]" 2
88 1 8 THR H 1 8 THR HB . . 3.030 2.760 2.754 2.766 . 0 0 "[ . 1 . 2]" 2
89 1 7 TYR HB3 1 8 THR H . . 3.410 2.298 2.253 2.356 . 0 0 "[ . 1 . 2]" 2
90 1 41 TYR HA 1 42 HIS H . . 3.380 2.364 2.352 2.378 . 0 0 "[ . 1 . 2]" 2
91 1 41 TYR HB2 1 42 HIS H . . 4.720 4.028 4.009 4.047 . 0 0 "[ . 1 . 2]" 2
92 1 8 THR H 1 9 LEU HA . . 5.500 4.617 4.583 4.651 . 0 0 "[ . 1 . 2]" 2
93 1 9 LEU HA 1 11 MET H . . 5.500 5.501 5.475 5.517 0.017 8 0 "[ . 1 . 2]" 2
94 1 34 SER H 1 34 SER HB3 . . 3.990 3.020 2.354 4.048 0.058 8 0 "[ . 1 . 2]" 2
95 1 41 TYR HB3 1 42 HIS H . . 4.390 3.314 3.277 3.342 . 0 0 "[ . 1 . 2]" 2
96 1 9 LEU HB2 1 11 MET H . . 4.170 4.135 3.886 4.189 0.019 20 0 "[ . 1 . 2]" 2
97 1 26 SER HA 1 27 HIS H . . 3.140 2.913 2.885 2.950 . 0 0 "[ . 1 . 2]" 2
98 1 27 HIS H 1 28 CYS HB3 . . 5.500 5.517 5.506 5.528 0.028 16 0 "[ . 1 . 2]" 2
99 1 25 TYR HA 1 27 HIS H . . 3.980 3.290 3.261 3.305 . 0 0 "[ . 1 . 2]" 2
100 1 27 HIS H 1 27 HIS HB2 . . 3.260 3.123 2.989 3.306 0.046 20 0 "[ . 1 . 2]" 2
101 1 11 MET H 1 11 MET HG2 . . 3.760 3.335 1.945 3.741 . 0 0 "[ . 1 . 2]" 2
102 1 11 MET H 1 11 MET HG3 . . 3.760 2.517 2.235 3.348 . 0 0 "[ . 1 . 2]" 2
103 1 11 MET H 1 11 MET HB3 . . 3.640 3.585 3.574 3.590 . 0 0 "[ . 1 . 2]" 2
104 1 9 LEU HB3 1 11 MET H . . 4.920 4.007 3.858 4.116 . 0 0 "[ . 1 . 2]" 2
105 1 11 MET H 1 11 MET ME . . 3.180 3.019 2.526 3.197 0.017 20 0 "[ . 1 . 2]" 2
106 1 27 HIS H 1 31 VAL MG2 . . 5.500 4.866 4.501 5.254 . 0 0 "[ . 1 . 2]" 2
107 1 11 MET H 1 24 MET ME . . 5.500 5.292 5.042 5.430 . 0 0 "[ . 1 . 2]" 2
108 1 6 TRP HB2 1 7 TYR H . . 3.610 3.389 3.275 3.464 . 0 0 "[ . 1 . 2]" 2
109 1 7 TYR H 1 7 TYR HB2 . . 3.250 3.186 3.113 3.227 . 0 0 "[ . 1 . 2]" 2
110 1 5 CYS HB3 1 7 TYR H . . 5.150 3.535 3.439 3.765 . 0 0 "[ . 1 . 2]" 2
111 1 6 TRP HA 1 7 TYR H . . 3.560 3.546 3.535 3.564 0.004 3 0 "[ . 1 . 2]" 2
112 1 8 THR HB 1 9 LEU H . . 4.050 4.022 3.983 4.056 0.006 14 0 "[ . 1 . 2]" 2
113 1 9 LEU H 1 10 ALA HA . . 5.040 4.862 4.785 4.949 . 0 0 "[ . 1 . 2]" 2
114 1 8 THR HA 1 9 LEU H . . 3.250 2.987 2.958 3.019 . 0 0 "[ . 1 . 2]" 2
115 1 9 LEU H 1 9 LEU HB2 . . 2.910 2.158 2.121 2.309 . 0 0 "[ . 1 . 2]" 2
116 1 7 TYR H 1 11 MET ME . . 5.110 3.859 2.702 5.112 0.002 10 0 "[ . 1 . 2]" 2
117 1 9 LEU H 1 10 ALA MB . . 5.500 4.618 4.579 4.667 . 0 0 "[ . 1 . 2]" 2
118 1 9 LEU H 1 11 MET ME . . 5.500 4.020 3.167 4.854 . 0 0 "[ . 1 . 2]" 2
119 1 29 PHE H 1 31 VAL MG2 . . 4.050 3.879 3.656 4.051 0.001 10 0 "[ . 1 . 2]" 2
120 1 15 GLY H 1 16 TYR HB2 . . 4.720 4.256 4.190 4.312 . 0 0 "[ . 1 . 2]" 2
121 1 14 ALA HA 1 15 GLY H . . 3.170 2.987 2.930 3.016 . 0 0 "[ . 1 . 2]" 2
122 1 24 MET HA 1 29 PHE H . . 3.450 3.456 3.339 3.476 0.026 4 0 "[ . 1 . 2]" 2
123 1 15 GLY H 1 15 GLY HA2 . . 2.870 2.399 2.368 2.412 . 0 0 "[ . 1 . 2]" 2
124 1 28 CYS HB3 1 29 PHE H . . 3.900 3.229 3.202 3.279 . 0 0 "[ . 1 . 2]" 2
125 1 14 ALA MB 1 15 GLY H . . 3.650 3.593 3.572 3.630 . 0 0 "[ . 1 . 2]" 2
126 1 29 PHE H 1 30 GLY HA2 . . 5.120 4.170 4.137 4.197 . 0 0 "[ . 1 . 2]" 2
127 1 27 HIS HA 1 29 PHE H . . 4.620 3.523 3.489 3.572 . 0 0 "[ . 1 . 2]" 2
128 1 12 CYS HA 1 14 ALA H . . 4.430 3.289 3.233 3.452 . 0 0 "[ . 1 . 2]" 2
129 1 14 ALA H 1 14 ALA MB . . 2.680 2.359 2.307 2.392 . 0 0 "[ . 1 . 2]" 2
130 1 14 ALA HA 1 16 TYR H . . 5.150 4.449 4.392 4.544 . 0 0 "[ . 1 . 2]" 2
131 1 15 GLY HA2 1 16 TYR H . . 3.560 3.405 3.163 3.458 . 0 0 "[ . 1 . 2]" 2
132 1 14 ALA MB 1 16 TYR H . . 3.910 3.385 3.282 3.676 . 0 0 "[ . 1 . 2]" 2
133 1 12 CYS HA 1 16 TYR H . . 4.450 3.425 3.076 3.573 . 0 0 "[ . 1 . 2]" 2
134 1 16 TYR H 1 16 TYR HB2 . . 2.990 2.156 2.138 2.185 . 0 0 "[ . 1 . 2]" 2
135 1 15 GLY HA3 1 16 TYR H . . 3.360 3.107 3.028 3.375 0.015 10 0 "[ . 1 . 2]" 2
136 1 27 HIS HA 1 30 GLY H . . 5.220 3.244 3.218 3.296 . 0 0 "[ . 1 . 2]" 2
137 1 10 ALA H 1 10 ALA MB . . 2.950 2.882 2.876 2.887 . 0 0 "[ . 1 . 2]" 2
138 1 4 TRP H 1 23 TYR HB3 . . 5.500 5.505 5.424 5.523 0.023 5 0 "[ . 1 . 2]" 2
139 1 7 TYR HB3 1 10 ALA H . . 5.500 4.844 4.740 4.953 . 0 0 "[ . 1 . 2]" 2
140 1 30 GLY H 1 30 GLY HA2 . . 2.400 2.346 2.318 2.376 . 0 0 "[ . 1 . 2]" 2
141 1 29 PHE HB2 1 30 GLY H . . 3.850 3.065 3.017 3.104 . 0 0 "[ . 1 . 2]" 2
142 1 29 PHE HB2 1 31 VAL H . . 4.170 3.256 3.154 3.350 . 0 0 "[ . 1 . 2]" 2
143 1 28 CYS HB2 1 30 GLY H . . 5.500 5.525 5.510 5.536 0.036 6 0 "[ . 1 . 2]" 2
144 1 29 PHE HB3 1 30 GLY H . . 4.130 3.752 3.704 3.798 . 0 0 "[ . 1 . 2]" 2
145 1 29 PHE HB3 1 31 VAL H . . 4.410 3.803 3.527 3.986 . 0 0 "[ . 1 . 2]" 2
146 1 28 CYS HB3 1 30 GLY H . . 5.500 5.097 5.068 5.130 . 0 0 "[ . 1 . 2]" 2
147 1 31 VAL H 1 31 VAL MG2 . . 2.990 1.920 1.905 1.940 . 0 0 "[ . 1 . 2]" 2
148 1 3 ALA HA 1 4 TRP H . . 3.330 3.150 3.139 3.170 . 0 0 "[ . 1 . 2]" 2
149 1 4 TRP H 1 4 TRP HB2 . . 3.150 2.987 2.934 3.037 . 0 0 "[ . 1 . 2]" 2
150 1 2 PRO HB3 1 4 TRP H . . 5.500 4.024 4.010 4.040 . 0 0 "[ . 1 . 2]" 2
151 1 5 CYS HB2 1 6 TRP H . . 3.660 2.754 2.728 2.783 . 0 0 "[ . 1 . 2]" 2
152 1 5 CYS HB3 1 6 TRP H . . 3.930 2.042 2.029 2.056 . 0 0 "[ . 1 . 2]" 2
153 1 6 TRP HA 1 6 TRP HE3 . . 3.730 3.629 3.513 3.718 . 0 0 "[ . 1 . 2]" 2
154 1 6 TRP HB3 1 6 TRP HE3 . . 3.730 2.738 2.698 2.785 . 0 0 "[ . 1 . 2]" 2
155 1 6 TRP HE3 1 7 TYR HA . . 4.490 4.368 4.207 4.479 . 0 0 "[ . 1 . 2]" 2
156 1 4 TRP HE3 1 23 TYR HA . . 5.500 4.371 4.125 4.512 . 0 0 "[ . 1 . 2]" 2
157 1 4 TRP HB3 1 4 TRP HE3 . . 3.780 3.698 3.657 3.739 . 0 0 "[ . 1 . 2]" 2
158 1 2 PRO HG3 1 4 TRP HE3 . . 5.430 2.810 2.785 2.838 . 0 0 "[ . 1 . 2]" 2
159 1 2 PRO HA 1 4 TRP HZ2 . . 5.500 5.523 5.472 5.557 0.057 12 0 "[ . 1 . 2]" 2
160 1 2 PRO HB3 1 4 TRP HZ2 . . 5.500 3.704 3.667 3.724 . 0 0 "[ . 1 . 2]" 2
161 1 2 PRO HG3 1 4 TRP HZ2 . . 5.140 4.688 4.675 4.702 . 0 0 "[ . 1 . 2]" 2
162 1 2 PRO HB2 1 4 TRP HD1 . . 4.400 3.929 3.892 3.958 . 0 0 "[ . 1 . 2]" 2
163 1 4 TRP HB3 1 4 TRP HD1 . . 3.560 3.075 3.039 3.110 . 0 0 "[ . 1 . 2]" 2
164 1 3 ALA MB 1 4 TRP HD1 . . 4.870 2.925 2.861 3.043 . 0 0 "[ . 1 . 2]" 2
165 1 16 TYR HA 1 16 TYR QD . . 3.520 2.976 2.815 3.025 . 0 0 "[ . 1 . 2]" 2
166 1 14 ALA MB 1 16 TYR QD . . 3.920 2.883 2.730 3.158 . 0 0 "[ . 1 . 2]" 2
167 1 6 TRP HA 1 6 TRP HD1 . . 4.700 3.616 3.550 3.695 . 0 0 "[ . 1 . 2]" 2
168 1 14 ALA HA 1 16 TYR QD . . 5.500 5.355 5.161 5.490 . 0 0 "[ . 1 . 2]" 2
169 1 6 TRP HB2 1 6 TRP HD1 . . 3.330 2.586 2.571 2.599 . 0 0 "[ . 1 . 2]" 2
170 1 28 CYS HA 1 29 PHE QE . . 5.500 5.564 5.544 5.575 0.075 7 0 "[ . 1 . 2]" 2
171 1 5 CYS HB2 1 29 PHE QE . . 4.780 3.788 3.727 3.939 . 0 0 "[ . 1 . 2]" 2
172 1 41 TYR HA 1 41 TYR QD . . 4.200 2.952 2.927 2.976 . 0 0 "[ . 1 . 2]" 2
173 1 11 MET HB2 1 16 TYR QD . . 4.910 4.143 3.817 4.368 . 0 0 "[ . 1 . 2]" 2
174 1 11 MET HB2 1 29 PHE QE . . 5.380 4.191 3.919 4.539 . 0 0 "[ . 1 . 2]" 2
175 1 11 MET ME 1 29 PHE QE . . 4.570 2.821 2.147 3.802 . 0 0 "[ . 1 . 2]" 2
176 1 12 CYS HA 1 16 TYR QD . . 5.500 4.249 4.149 4.357 . 0 0 "[ . 1 . 2]" 2
177 1 15 GLY HA3 1 16 TYR QD . . 5.500 4.723 4.078 5.101 . 0 0 "[ . 1 . 2]" 2
178 1 11 MET HA 1 16 TYR QD . . 4.800 3.385 2.921 3.943 . 0 0 "[ . 1 . 2]" 2
179 1 8 THR HA 1 29 PHE QE . . 5.280 4.041 3.935 4.161 . 0 0 "[ . 1 . 2]" 2
180 1 11 MET HB3 1 16 TYR QD . . 4.490 2.832 2.331 3.043 . 0 0 "[ . 1 . 2]" 2
181 1 41 TYR QD 1 43 CYS HA . . 4.050 3.336 2.866 3.974 . 0 0 "[ . 1 . 2]" 2
182 1 7 TYR HA 1 7 TYR QD . . 4.080 2.314 2.218 2.433 . 0 0 "[ . 1 . 2]" 2
183 1 5 CYS HA 1 29 PHE QE . . 4.590 2.762 2.606 2.984 . 0 0 "[ . 1 . 2]" 2
184 1 28 CYS HB2 1 29 PHE QE . . 5.050 4.597 4.499 4.645 . 0 0 "[ . 1 . 2]" 2
185 1 7 TYR QD 1 9 LEU HA . . 5.500 4.391 4.279 4.458 . 0 0 "[ . 1 . 2]" 2
186 1 9 LEU HA 1 29 PHE QE . . 5.500 5.138 5.093 5.220 . 0 0 "[ . 1 . 2]" 2
187 1 29 PHE HA 1 29 PHE QE . . 4.900 4.529 4.521 4.546 . 0 0 "[ . 1 . 2]" 2
188 1 23 TYR HB2 1 29 PHE QE . . 4.780 4.217 3.954 4.387 . 0 0 "[ . 1 . 2]" 2
189 1 24 MET HG2 1 29 PHE QE . . 4.040 4.005 3.909 4.062 0.022 9 0 "[ . 1 . 2]" 2
190 1 24 MET HG3 1 29 PHE QE . . 4.630 3.011 2.952 3.072 . 0 0 "[ . 1 . 2]" 2
191 1 5 CYS HB3 1 29 PHE QE . . 4.360 2.074 1.993 2.252 . 0 0 "[ . 1 . 2]" 2
192 1 24 MET HB2 1 29 PHE QE . . 5.500 5.535 5.518 5.551 0.051 15 0 "[ . 1 . 2]" 2
193 1 24 MET HB3 1 29 PHE QE . . 5.340 5.097 5.034 5.151 . 0 0 "[ . 1 . 2]" 2
194 1 28 CYS HB3 1 29 PHE QE . . 4.350 3.019 2.933 3.063 . 0 0 "[ . 1 . 2]" 2
195 1 9 LEU HB2 1 29 PHE QE . . 4.670 3.562 3.248 3.739 . 0 0 "[ . 1 . 2]" 2
196 1 9 LEU HB3 1 29 PHE QE . . 5.500 4.392 4.217 4.514 . 0 0 "[ . 1 . 2]" 2
197 1 7 TYR QD 1 9 LEU HG . . 5.500 3.829 2.823 4.964 . 0 0 "[ . 1 . 2]" 2
198 1 41 TYR QD 1 42 HIS HA . . 4.210 4.176 4.139 4.208 . 0 0 "[ . 1 . 2]" 2
199 1 24 MET HA 1 29 PHE QE . . 3.940 3.757 3.704 3.792 . 0 0 "[ . 1 . 2]" 2
200 1 24 MET ME 1 29 PHE QE . . 4.120 2.622 2.535 2.778 . 0 0 "[ . 1 . 2]" 2
201 1 4 TRP HA 1 23 TYR QD . . 4.510 3.905 3.779 4.226 . 0 0 "[ . 1 . 2]" 2
202 1 28 CYS HA 1 29 PHE QD . . 4.960 4.086 4.077 4.094 . 0 0 "[ . 1 . 2]" 2
203 1 22 ASP HA 1 25 TYR QD . . 4.710 4.323 4.243 4.516 . 0 0 "[ . 1 . 2]" 2
204 1 25 TYR QD 1 31 VAL MG2 . . 4.200 3.758 3.364 3.987 . 0 0 "[ . 1 . 2]" 2
205 1 29 PHE HA 1 29 PHE QD . . 3.230 2.939 2.921 2.968 . 0 0 "[ . 1 . 2]" 2
206 1 5 CYS HA 1 23 TYR QD . . 4.120 4.070 3.794 4.133 0.013 19 0 "[ . 1 . 2]" 2
207 1 23 TYR HA 1 23 TYR QD . . 2.790 2.386 2.246 2.470 . 0 0 "[ . 1 . 2]" 2
208 1 24 MET HA 1 29 PHE QD . . 3.070 2.556 2.419 2.604 . 0 0 "[ . 1 . 2]" 2
209 1 5 CYS HB3 1 29 PHE QD . . 4.850 3.636 3.576 3.761 . 0 0 "[ . 1 . 2]" 2
210 1 28 CYS HB3 1 29 PHE QD . . 3.680 1.949 1.936 1.957 . 0 0 "[ . 1 . 2]" 2
211 1 2 PRO HG3 1 4 TRP HH2 . . 4.380 3.841 3.809 3.868 . 0 0 "[ . 1 . 2]" 2
212 1 25 TYR QD 1 32 LYS HB2 . . 5.500 4.089 3.868 4.292 . 0 0 "[ . 1 . 2]" 2
213 1 23 TYR QD 1 24 MET ME . . 3.320 2.331 2.216 2.558 . 0 0 "[ . 1 . 2]" 2
214 1 25 TYR QD 1 32 LYS HB3 . . 5.500 5.417 4.989 5.546 0.046 11 0 "[ . 1 . 2]" 2
215 1 10 ALA MB 1 29 PHE QD . . 5.500 2.872 2.754 3.061 . 0 0 "[ . 1 . 2]" 2
216 1 8 THR HA 1 29 PHE QD . . 3.940 3.036 2.995 3.097 . 0 0 "[ . 1 . 2]" 2
217 1 27 HIS HB2 1 27 HIS HD2 . . 3.880 3.246 2.699 3.879 . 0 0 "[ . 1 . 2]" 2
218 1 24 MET HB2 1 25 TYR QD . . 4.440 2.611 2.564 2.624 . 0 0 "[ . 1 . 2]" 2
219 1 24 MET HB3 1 25 TYR QD . . 4.370 3.451 3.402 3.488 . 0 0 "[ . 1 . 2]" 2
220 1 24 MET HB3 1 29 PHE QD . . 5.040 4.004 3.865 4.059 . 0 0 "[ . 1 . 2]" 2
221 1 27 HIS HA 1 27 HIS HD2 . . 4.910 2.892 2.117 4.614 . 0 0 "[ . 1 . 2]" 2
222 1 2 PRO HB3 1 4 TRP HZ3 . . 5.500 4.252 4.229 4.269 . 0 0 "[ . 1 . 2]" 2
223 1 29 PHE QD 1 31 VAL MG2 . . 4.390 4.241 4.033 4.398 0.008 15 0 "[ . 1 . 2]" 2
224 1 24 MET HG2 1 25 TYR QD . . 5.500 5.014 4.983 5.033 . 0 0 "[ . 1 . 2]" 2
225 1 24 MET HG3 1 25 TYR QD . . 5.500 5.460 5.412 5.479 . 0 0 "[ . 1 . 2]" 2
226 1 14 ALA MB 1 16 TYR QE . . 4.150 4.056 3.781 4.128 . 0 0 "[ . 1 . 2]" 2
227 1 24 MET ME 1 29 PHE HZ . . 4.460 3.047 2.801 3.449 . 0 0 "[ . 1 . 2]" 2
228 1 16 TYR HB2 1 16 TYR QE . . 4.880 4.432 4.403 4.484 . 0 0 "[ . 1 . 2]" 2
229 1 5 CYS HB2 1 29 PHE HZ . . 5.420 5.324 5.207 5.420 . 0 0 "[ . 1 . 2]" 2
230 1 5 CYS HB3 1 29 PHE HZ . . 5.080 3.768 3.648 3.863 . 0 0 "[ . 1 . 2]" 2
231 1 6 TRP HA 1 29 PHE HZ . . 5.500 5.511 5.459 5.522 0.022 12 0 "[ . 1 . 2]" 2
232 1 16 TYR HB3 1 16 TYR QE . . 4.890 4.407 4.384 4.434 . 0 0 "[ . 1 . 2]" 2
233 1 22 ASP HB2 1 23 TYR QE . . 5.020 4.643 4.579 4.722 . 0 0 "[ . 1 . 2]" 2
234 1 23 TYR HA 1 23 TYR QE . . 4.900 4.594 4.539 4.626 . 0 0 "[ . 1 . 2]" 2
235 1 24 MET HG2 1 25 TYR QE . . 5.500 5.547 5.535 5.557 0.057 19 0 "[ . 1 . 2]" 2
236 1 25 TYR HA 1 25 TYR QE . . 5.500 4.544 4.516 4.557 . 0 0 "[ . 1 . 2]" 2
237 1 25 TYR QE 1 32 LYS HA . . 5.500 4.813 4.631 4.869 . 0 0 "[ . 1 . 2]" 2
238 1 21 CYS HB2 1 25 TYR QE . . 4.650 2.118 2.081 2.245 . 0 0 "[ . 1 . 2]" 2
239 1 12 CYS HB2 1 17 ASP HA . . 5.500 5.049 4.958 5.194 . 0 0 "[ . 1 . 2]" 2
240 1 28 CYS H 1 29 PHE HA . . 4.770 4.665 4.657 4.695 . 0 0 "[ . 1 . 2]" 2
241 1 30 GLY HA2 1 31 VAL MG2 . . 5.500 4.534 4.426 4.621 . 0 0 "[ . 1 . 2]" 2
242 1 30 GLY HA3 1 31 VAL MG2 . . 5.500 4.961 4.858 5.025 . 0 0 "[ . 1 . 2]" 2
243 1 4 TRP HB2 1 24 MET ME . . 5.100 4.510 4.450 4.646 . 0 0 "[ . 1 . 2]" 2
244 1 28 CYS HB3 1 29 PHE HB2 . . 4.640 4.354 4.307 4.425 . 0 0 "[ . 1 . 2]" 2
245 1 12 CYS HB3 1 24 MET ME . . 5.080 4.817 4.646 4.996 . 0 0 "[ . 1 . 2]" 2
246 1 29 PHE HB2 1 31 VAL MG2 . . 3.560 2.719 2.437 2.915 . 0 0 "[ . 1 . 2]" 2
247 1 23 TYR HB2 1 24 MET ME . . 3.610 1.937 1.925 1.957 . 0 0 "[ . 1 . 2]" 2
248 1 23 TYR HB2 1 28 CYS HB3 . . 4.710 4.568 4.515 4.621 . 0 0 "[ . 1 . 2]" 2
249 1 11 MET HB3 1 16 TYR HB3 . . 4.020 2.975 2.791 3.257 . 0 0 "[ . 1 . 2]" 2
250 1 21 CYS HB3 1 24 MET ME . . 5.500 3.916 3.805 3.959 . 0 0 "[ . 1 . 2]" 2
251 1 11 MET HB3 1 16 TYR HB2 . . 3.840 3.235 2.992 3.568 . 0 0 "[ . 1 . 2]" 2
252 1 24 MET ME 1 24 MET HG2 . . 3.400 3.255 3.236 3.271 . 0 0 "[ . 1 . 2]" 2
253 1 17 ASP HB2 1 20 THR MG . . 3.800 3.172 3.144 3.436 . 0 0 "[ . 1 . 2]" 2
254 1 5 CYS HB2 1 28 CYS HB3 . . 4.460 4.333 4.262 4.418 . 0 0 "[ . 1 . 2]" 2
255 1 2 PRO HG3 1 5 CYS HB2 . . 5.500 4.651 4.444 5.046 . 0 0 "[ . 1 . 2]" 2
256 1 24 MET ME 1 24 MET HG3 . . 3.750 2.211 2.048 2.255 . 0 0 "[ . 1 . 2]" 2
257 1 29 PHE HB3 1 31 VAL MG1 . . 4.740 2.483 2.252 2.735 . 0 0 "[ . 1 . 2]" 2
258 1 29 PHE HB3 1 31 VAL MG2 . . 5.440 3.453 3.111 3.759 . 0 0 "[ . 1 . 2]" 2
259 1 5 CYS HB3 1 28 CYS HB3 . . 3.300 3.315 3.304 3.327 0.027 16 0 "[ . 1 . 2]" 2
260 1 24 MET HB2 1 24 MET ME . . 3.540 3.469 3.418 3.512 . 0 0 "[ . 1 . 2]" 2
261 1 8 THR HA 1 29 PHE HB2 . . 4.750 4.761 4.746 4.777 0.027 14 0 "[ . 1 . 2]" 2
262 1 8 THR HA 1 10 ALA H . . 4.160 3.387 3.300 3.551 . 0 0 "[ . 1 . 2]" 2
263 1 17 ASP H 1 19 GLY HA3 . . 5.500 5.527 5.515 5.547 0.047 18 0 "[ . 1 . 2]" 2
264 1 11 MET HA 1 14 ALA H . . 4.990 4.909 4.801 4.992 0.002 6 0 "[ . 1 . 2]" 2
265 1 34 SER H 1 34 SER HB2 . . 3.990 3.023 2.184 3.898 . 0 0 "[ . 1 . 2]" 2
266 1 4 TRP HB3 1 5 CYS H . . 4.060 3.952 3.833 4.049 . 0 0 "[ . 1 . 2]" 2
267 1 4 TRP H 1 4 TRP HB3 . . 3.770 3.672 3.661 3.683 . 0 0 "[ . 1 . 2]" 2
268 1 6 TRP H 1 6 TRP HB3 . . 3.490 3.307 3.239 3.369 . 0 0 "[ . 1 . 2]" 2
269 1 41 TYR QD 1 43 CYS HB2 . . 4.970 2.612 2.011 4.123 . 0 0 "[ . 1 . 2]" 2
270 1 6 TRP HB3 1 7 TYR H . . 3.290 2.643 2.436 2.739 . 0 0 "[ . 1 . 2]" 2
271 1 4 TRP HB2 1 4 TRP HE3 . . 3.620 2.417 2.406 2.429 . 0 0 "[ . 1 . 2]" 2
272 1 4 TRP HB2 1 23 TYR QD . . 3.570 3.314 3.235 3.376 . 0 0 "[ . 1 . 2]" 2
273 1 21 CYS HB2 1 22 ASP H . . 3.210 2.905 2.827 2.968 . 0 0 "[ . 1 . 2]" 2
274 1 4 TRP HB2 1 23 TYR QE . . 4.730 4.268 4.151 4.356 . 0 0 "[ . 1 . 2]" 2
275 1 6 TRP H 1 6 TRP HB2 . . 3.060 2.996 2.910 3.050 . 0 0 "[ . 1 . 2]" 2
276 1 12 CYS HB3 1 20 THR H . . 5.230 4.950 4.746 5.073 . 0 0 "[ . 1 . 2]" 2
277 1 41 TYR QE 1 42 HIS HB2 . . 5.450 4.558 4.245 5.239 . 0 0 "[ . 1 . 2]" 2
278 1 4 TRP HE3 1 23 TYR HB2 . . 5.500 4.454 4.343 4.527 . 0 0 "[ . 1 . 2]" 2
279 1 23 TYR HB2 1 24 MET H . . 3.550 2.996 2.988 3.002 . 0 0 "[ . 1 . 2]" 2
280 1 42 HIS HB2 1 43 CYS H . . 4.550 4.338 4.245 4.529 . 0 0 "[ . 1 . 2]" 2
281 1 25 TYR H 1 25 TYR HB2 . . 2.720 2.278 2.267 2.284 . 0 0 "[ . 1 . 2]" 2
282 1 29 PHE H 1 29 PHE HB2 . . 3.550 2.464 2.455 2.473 . 0 0 "[ . 1 . 2]" 2
283 1 21 CYS HB2 1 25 TYR QD . . 2.680 2.194 2.140 2.284 . 0 0 "[ . 1 . 2]" 2
284 1 23 TYR H 1 23 TYR HB2 . . 2.780 2.703 2.684 2.713 . 0 0 "[ . 1 . 2]" 2
285 1 12 CYS HB2 1 14 ALA H . . 5.120 4.892 4.832 5.030 . 0 0 "[ . 1 . 2]" 2
286 1 41 TYR QE 1 42 HIS HB3 . . 5.450 5.095 4.364 5.449 . 0 0 "[ . 1 . 2]" 2
287 1 12 CYS HB2 1 20 THR H . . 5.500 3.413 3.313 3.489 . 0 0 "[ . 1 . 2]" 2
288 1 12 CYS HB2 1 17 ASP H . . 5.500 4.035 3.854 4.178 . 0 0 "[ . 1 . 2]" 2
289 1 7 TYR HB3 1 9 LEU H . . 2.970 2.343 2.303 2.367 . 0 0 "[ . 1 . 2]" 2
290 1 22 ASP HB2 1 23 TYR H . . 2.810 2.586 2.570 2.607 . 0 0 "[ . 1 . 2]" 2
291 1 21 CYS HB3 1 25 TYR QD . . 4.490 3.153 3.043 3.181 . 0 0 "[ . 1 . 2]" 2
292 1 16 TYR HB3 1 17 ASP H . . 3.610 3.438 3.317 3.546 . 0 0 "[ . 1 . 2]" 2
293 1 13 GLY H 1 16 TYR HB3 . . 5.500 4.901 4.746 5.036 . 0 0 "[ . 1 . 2]" 2
294 1 41 TYR H 1 41 TYR HB3 . . 3.280 2.978 2.828 3.272 . 0 0 "[ . 1 . 2]" 2
295 1 14 ALA H 1 16 TYR HB3 . . 5.290 5.080 4.973 5.211 . 0 0 "[ . 1 . 2]" 2
296 1 22 ASP H 1 22 ASP HB2 . . 2.950 2.832 2.804 2.864 . 0 0 "[ . 1 . 2]" 2
297 1 16 TYR H 1 16 TYR HB3 . . 3.490 3.465 3.448 3.494 0.004 6 0 "[ . 1 . 2]" 2
298 1 41 TYR QD 1 43 CYS HB3 . . 4.970 3.394 2.101 4.436 . 0 0 "[ . 1 . 2]" 2
299 1 7 TYR HB2 1 9 LEU H . . 4.360 3.923 3.895 3.966 . 0 0 "[ . 1 . 2]" 2
300 1 22 ASP H 1 22 ASP HB3 . . 3.610 3.618 3.607 3.628 0.018 14 0 "[ . 1 . 2]" 2
301 1 17 ASP HB3 1 18 SER H . . 3.260 1.953 1.944 1.989 . 0 0 "[ . 1 . 2]" 2
302 1 22 ASP HB3 1 23 TYR H . . 3.660 2.166 2.154 2.176 . 0 0 "[ . 1 . 2]" 2
303 1 17 ASP HB3 1 19 GLY H . . 4.990 4.586 4.285 4.625 . 0 0 "[ . 1 . 2]" 2
304 1 13 GLY H 1 16 TYR HB2 . . 4.820 3.922 3.815 4.004 . 0 0 "[ . 1 . 2]" 2
305 1 12 CYS H 1 16 TYR HB2 . . 5.500 3.641 3.552 3.794 . 0 0 "[ . 1 . 2]" 2
306 1 13 GLY H 1 17 ASP HB3 . . 5.500 4.622 4.239 4.871 . 0 0 "[ . 1 . 2]" 2
307 1 41 TYR HB2 1 43 CYS H . . 5.130 4.308 4.266 4.331 . 0 0 "[ . 1 . 2]" 2
308 1 14 ALA H 1 16 TYR HB2 . . 4.800 3.410 3.318 3.497 . 0 0 "[ . 1 . 2]" 2
309 1 22 ASP HB3 1 23 TYR QD . . 3.720 3.518 3.248 3.633 . 0 0 "[ . 1 . 2]" 2
310 1 28 CYS HB2 1 29 PHE QD . . 4.250 3.579 3.543 3.607 . 0 0 "[ . 1 . 2]" 2
311 1 28 CYS HB2 1 29 PHE H . . 3.860 3.830 3.810 3.854 . 0 0 "[ . 1 . 2]" 2
312 1 24 MET H 1 24 MET HG2 . . 4.010 3.989 3.964 3.993 . 0 0 "[ . 1 . 2]" 2
313 1 17 ASP HB2 1 20 THR H . . 3.070 1.966 1.942 2.350 . 0 0 "[ . 1 . 2]" 2
314 1 4 TRP H 1 5 CYS HB2 . . 5.500 4.654 4.583 4.720 . 0 0 "[ . 1 . 2]" 2
315 1 24 MET HG3 1 29 PHE QD . . 3.720 2.862 2.842 2.893 . 0 0 "[ . 1 . 2]" 2
316 1 29 PHE H 1 29 PHE HB3 . . 3.720 3.654 3.649 3.664 . 0 0 "[ . 1 . 2]" 2
317 1 5 CYS H 1 5 CYS HB3 . . 3.680 3.648 3.631 3.676 . 0 0 "[ . 1 . 2]" 2
318 1 24 MET HB2 1 25 TYR H . . 3.370 2.622 2.589 2.629 . 0 0 "[ . 1 . 2]" 2
319 1 24 MET H 1 24 MET HB2 . . 3.040 2.355 2.348 2.390 . 0 0 "[ . 1 . 2]" 2
320 1 24 MET HB3 1 25 TYR H . . 3.590 3.462 3.452 3.492 . 0 0 "[ . 1 . 2]" 2
321 1 24 MET H 1 24 MET HB3 . . 3.630 3.568 3.566 3.576 . 0 0 "[ . 1 . 2]" 2
322 1 1 LYS HA 1 2 PRO HD3 . . 3.310 2.337 2.308 2.350 . 0 0 "[ . 1 . 2]" 2
323 1 6 TRP HB3 1 7 TYR HA . . 4.900 4.649 4.538 4.697 . 0 0 "[ . 1 . 2]" 2
324 1 4 TRP HB2 1 23 TYR HA . . 4.940 4.781 4.628 4.913 . 0 0 "[ . 1 . 2]" 2
325 1 4 TRP HB2 1 5 CYS HA . . 4.040 4.022 3.978 4.071 0.031 3 0 "[ . 1 . 2]" 2
326 1 21 CYS HB2 1 22 ASP HA . . 4.630 4.230 4.202 4.247 . 0 0 "[ . 1 . 2]" 2
327 1 24 MET HA 1 29 PHE HB2 . . 3.450 3.291 3.032 3.362 . 0 0 "[ . 1 . 2]" 2
328 1 10 ALA HA 1 29 PHE HB2 . . 4.740 4.676 4.593 4.756 0.016 18 0 "[ . 1 . 2]" 2
329 1 29 PHE HB2 1 30 GLY HA2 . . 5.500 5.171 5.086 5.232 . 0 0 "[ . 1 . 2]" 2
330 1 29 PHE HB2 1 30 GLY HA3 . . 5.500 5.116 5.061 5.161 . 0 0 "[ . 1 . 2]" 2
331 1 5 CYS HA 1 23 TYR HB2 . . 3.920 3.880 3.769 3.933 0.013 20 0 "[ . 1 . 2]" 2
332 1 12 CYS HB2 1 13 GLY HA2 . . 5.500 4.422 4.333 4.458 . 0 0 "[ . 1 . 2]" 2
333 1 12 CYS HB2 1 13 GLY HA3 . . 5.500 4.556 4.479 4.598 . 0 0 "[ . 1 . 2]" 2
334 1 12 CYS HA 1 12 CYS HB2 . . 2.690 2.386 2.379 2.416 . 0 0 "[ . 1 . 2]" 2
335 1 22 ASP HA 1 25 TYR HB2 . . 3.720 3.686 3.666 3.705 . 0 0 "[ . 1 . 2]" 2
336 1 7 TYR HB3 1 8 THR HA . . 5.060 4.353 4.327 4.392 . 0 0 "[ . 1 . 2]" 2
337 1 12 CYS HA 1 16 TYR HB3 . . 3.970 2.857 2.696 3.000 . 0 0 "[ . 1 . 2]" 2
338 1 11 MET HA 1 16 TYR HB3 . . 4.830 4.614 4.525 4.714 . 0 0 "[ . 1 . 2]" 2
339 1 22 ASP HB2 1 23 TYR HA . . 5.320 5.043 5.033 5.057 . 0 0 "[ . 1 . 2]" 2
340 1 16 TYR HA 1 16 TYR HB3 . . 2.980 2.719 2.705 2.732 . 0 0 "[ . 1 . 2]" 2
341 1 21 CYS HA 1 22 ASP HB2 . . 5.050 3.926 3.911 3.943 . 0 0 "[ . 1 . 2]" 2
342 1 17 ASP HB3 1 18 SER HA . . 4.670 4.567 4.426 4.583 . 0 0 "[ . 1 . 2]" 2
343 1 17 ASP HB3 1 19 GLY HA2 . . 5.500 4.228 3.830 4.278 . 0 0 "[ . 1 . 2]" 2
344 1 11 MET HA 1 16 TYR HB2 . . 4.050 3.825 3.738 3.994 . 0 0 "[ . 1 . 2]" 2
345 1 12 CYS HA 1 16 TYR HB2 . . 4.700 2.228 2.106 2.320 . 0 0 "[ . 1 . 2]" 2
346 1 22 ASP HB3 1 23 TYR HA . . 3.820 3.775 3.772 3.778 . 0 0 "[ . 1 . 2]" 2
347 1 32 LYS HA 1 32 LYS HE2 . . 5.500 3.776 2.310 5.156 . 0 0 "[ . 1 . 2]" 2
348 1 32 LYS HA 1 32 LYS HE3 . . 5.500 4.060 2.209 5.235 . 0 0 "[ . 1 . 2]" 2
349 1 17 ASP HB3 1 20 THR HB . . 4.830 4.247 4.032 4.492 . 0 0 "[ . 1 . 2]" 2
350 1 17 ASP HA 1 17 ASP HB3 . . 3.020 2.497 2.485 2.642 . 0 0 "[ . 1 . 2]" 2
351 1 26 SER HA 1 27 HIS HB2 . . 4.400 4.034 3.966 4.193 . 0 0 "[ . 1 . 2]" 2
352 1 24 MET HA 1 28 CYS HB2 . . 3.810 3.603 3.495 3.768 . 0 0 "[ . 1 . 2]" 2
353 1 24 MET HA 1 24 MET HG2 . . 3.600 3.516 3.495 3.523 . 0 0 "[ . 1 . 2]" 2
354 1 1 LYS HA 1 5 CYS HB2 . . 5.200 4.663 4.464 4.808 . 0 0 "[ . 1 . 2]" 2
355 1 17 ASP HB2 1 20 THR HA . . 5.500 4.636 4.612 4.947 . 0 0 "[ . 1 . 2]" 2
356 1 24 MET HA 1 24 MET HG3 . . 3.320 2.277 2.274 2.294 . 0 0 "[ . 1 . 2]" 2
357 1 5 CYS HA 1 24 MET HG3 . . 5.330 5.193 5.068 5.336 0.006 17 0 "[ . 1 . 2]" 2
358 1 24 MET HA 1 29 PHE HB3 . . 4.960 4.895 4.637 4.968 0.008 7 0 "[ . 1 . 2]" 2
359 1 24 MET HA 1 24 MET HB3 . . 2.940 2.557 2.535 2.562 . 0 0 "[ . 1 . 2]" 2
360 1 8 THR H 1 9 LEU HB2 . . 5.500 4.654 4.544 4.906 . 0 0 "[ . 1 . 2]" 2
361 1 9 LEU HB2 1 10 ALA H . . 3.300 3.050 2.765 3.153 . 0 0 "[ . 1 . 2]" 2
362 1 9 LEU HB2 1 29 PHE HZ . . 5.500 5.033 4.849 5.333 . 0 0 "[ . 1 . 2]" 2
363 1 9 LEU HB2 1 10 ALA HA . . 5.410 5.066 4.770 5.170 . 0 0 "[ . 1 . 2]" 2
364 1 32 LYS H 1 32 LYS HB3 . . 3.700 2.560 2.331 2.956 . 0 0 "[ . 1 . 2]" 2
365 1 9 LEU H 1 9 LEU HB3 . . 3.550 3.469 3.439 3.552 0.002 15 0 "[ . 1 . 2]" 2
366 1 9 LEU HB3 1 10 ALA H . . 3.490 3.496 3.377 3.531 0.041 13 0 "[ . 1 . 2]" 2
367 1 9 LEU H 1 9 LEU HG . . 4.020 3.545 2.586 4.027 0.007 12 0 "[ . 1 . 2]" 2
368 1 9 LEU HA 1 9 LEU HG . . 3.980 2.603 2.232 3.673 . 0 0 "[ . 1 . 2]" 2
369 1 32 LYS H 1 32 LYS HB2 . . 3.700 2.501 2.164 2.727 . 0 0 "[ . 1 . 2]" 2
370 1 3 ALA MB 1 4 TRP HA . . 5.400 4.077 4.036 4.118 . 0 0 "[ . 1 . 2]" 2
371 1 3 ALA MB 1 4 TRP HB3 . . 5.500 5.252 5.189 5.330 . 0 0 "[ . 1 . 2]" 2
372 1 3 ALA MB 1 5 CYS H . . 5.500 5.152 5.039 5.267 . 0 0 "[ . 1 . 2]" 2
373 1 3 ALA MB 1 4 TRP H . . 3.570 3.447 3.425 3.464 . 0 0 "[ . 1 . 2]" 2
374 1 1 LYS HG2 1 7 TYR HA . . 5.500 5.331 5.029 5.511 0.011 18 0 "[ . 1 . 2]" 2
375 1 14 ALA MB 1 15 GLY HA3 . . 4.780 4.246 4.230 4.289 . 0 0 "[ . 1 . 2]" 2
376 1 13 GLY HA3 1 14 ALA MB . . 5.500 4.223 4.203 4.259 . 0 0 "[ . 1 . 2]" 2
377 1 11 MET HA 1 14 ALA MB . . 5.070 3.992 3.860 4.278 . 0 0 "[ . 1 . 2]" 2
378 1 14 ALA MB 1 15 GLY HA2 . . 5.400 4.988 4.975 5.005 . 0 0 "[ . 1 . 2]" 2
379 1 14 ALA MB 1 17 ASP H . . 5.500 5.328 5.280 5.475 . 0 0 "[ . 1 . 2]" 2
380 1 1 LYS HG3 1 7 TYR HA . . 5.500 5.129 4.293 5.466 . 0 0 "[ . 1 . 2]" 2
381 1 13 GLY HA2 1 14 ALA MB . . 5.500 4.901 4.877 4.951 . 0 0 "[ . 1 . 2]" 2
382 1 14 ALA MB 1 16 TYR HB2 . . 3.890 3.892 3.865 3.904 0.014 3 0 "[ . 1 . 2]" 2
383 1 8 THR HA 1 10 ALA MB . . 5.500 4.334 4.215 4.408 . 0 0 "[ . 1 . 2]" 2
384 1 10 ALA MB 1 11 MET HA . . 5.500 4.410 4.361 4.495 . 0 0 "[ . 1 . 2]" 2
385 1 11 MET HA 1 11 MET ME . . 5.500 4.158 3.117 4.527 . 0 0 "[ . 1 . 2]" 2
386 1 7 TYR HB3 1 11 MET ME . . 5.500 4.533 3.595 5.361 . 0 0 "[ . 1 . 2]" 2
387 1 10 ALA MB 1 12 CYS H . . 5.500 5.041 4.813 5.244 . 0 0 "[ . 1 . 2]" 2
388 1 11 MET ME 1 12 CYS H . . 5.500 4.590 3.395 5.382 . 0 0 "[ . 1 . 2]" 2
389 1 10 ALA MB 1 14 ALA H . . 5.500 5.432 5.085 5.506 0.006 18 0 "[ . 1 . 2]" 2
390 1 7 TYR HB2 1 11 MET ME . . 5.500 4.666 3.733 5.348 . 0 0 "[ . 1 . 2]" 2
391 1 2 PRO HB2 1 4 TRP H . . 4.000 2.361 2.338 2.388 . 0 0 "[ . 1 . 2]" 2
392 1 17 ASP HB3 1 20 THR MG . . 4.950 1.942 1.935 1.947 . 0 0 "[ . 1 . 2]" 2
393 1 20 THR H 1 20 THR MG . . 3.540 2.488 2.456 2.504 . 0 0 "[ . 1 . 2]" 2
394 1 12 CYS HB2 1 20 THR MG . . 4.600 4.440 4.405 4.478 . 0 0 "[ . 1 . 2]" 2
395 1 17 ASP H 1 20 THR MG . . 5.210 5.073 4.999 5.112 . 0 0 "[ . 1 . 2]" 2
396 1 12 CYS HB3 1 20 THR MG . . 5.300 5.190 5.021 5.304 0.004 4 0 "[ . 1 . 2]" 2
397 1 22 ASP HB2 1 24 MET ME . . 5.500 4.360 3.957 4.535 . 0 0 "[ . 1 . 2]" 2
398 1 4 TRP HE3 1 24 MET ME . . 5.500 5.503 5.461 5.514 0.014 13 0 "[ . 1 . 2]" 2
399 1 24 MET ME 1 25 TYR H . . 4.550 4.493 4.384 4.551 0.001 15 0 "[ . 1 . 2]" 2
400 1 8 THR MG 1 9 LEU H . . 4.320 4.230 4.213 4.244 . 0 0 "[ . 1 . 2]" 2
401 1 8 THR MG 1 10 ALA H . . 5.500 4.195 4.046 4.344 . 0 0 "[ . 1 . 2]" 2
402 1 8 THR MG 1 30 GLY H . . 5.500 4.681 4.636 4.708 . 0 0 "[ . 1 . 2]" 2
403 1 5 CYS HA 1 24 MET ME . . 3.860 3.104 2.948 3.345 . 0 0 "[ . 1 . 2]" 2
404 1 8 THR MG 1 9 LEU HA . . 4.760 4.638 4.593 4.683 . 0 0 "[ . 1 . 2]" 2
405 1 8 THR HA 1 8 THR MG . . 3.010 2.142 2.110 2.190 . 0 0 "[ . 1 . 2]" 2
406 1 23 TYR HB3 1 24 MET ME . . 3.780 3.335 3.317 3.360 . 0 0 "[ . 1 . 2]" 2
407 1 24 MET HB3 1 24 MET ME . . 4.110 3.989 3.949 4.035 . 0 0 "[ . 1 . 2]" 2
408 1 23 TYR H 1 24 MET ME . . 5.380 2.832 2.324 3.009 . 0 0 "[ . 1 . 2]" 2
409 1 8 THR MG 1 29 PHE HB2 . . 4.560 4.480 4.432 4.553 . 0 0 "[ . 1 . 2]" 2
410 1 8 THR H 1 8 THR MG . . 3.860 3.836 3.824 3.852 . 0 0 "[ . 1 . 2]" 2
411 1 23 TYR QE 1 24 MET ME . . 5.500 4.197 4.108 4.305 . 0 0 "[ . 1 . 2]" 2
412 1 24 MET HA 1 24 MET ME . . 4.630 2.828 2.751 2.977 . 0 0 "[ . 1 . 2]" 2
413 1 24 MET ME 1 28 CYS HB3 . . 4.130 3.854 3.720 4.047 . 0 0 "[ . 1 . 2]" 2
414 1 4 TRP HB3 1 23 TYR HB3 . . 3.740 3.488 3.328 3.746 0.006 12 0 "[ . 1 . 2]" 2
415 1 1 LYS HA 1 2 PRO HD2 . . 3.310 2.483 2.421 2.509 . 0 0 "[ . 1 . 2]" 2
416 1 6 TRP H 1 29 PHE QE . . 3.500 2.999 2.910 3.167 . 0 0 "[ . 1 . 2]" 2
417 1 10 ALA H 1 29 PHE QE . . 3.850 1.984 1.948 2.092 . 0 0 "[ . 1 . 2]" 2
418 1 4 TRP H 1 4 TRP HD1 . . 3.560 3.197 3.168 3.218 . 0 0 "[ . 1 . 2]" 2
419 1 7 TYR QD 1 8 THR H . . 4.030 2.485 2.341 2.598 . 0 0 "[ . 1 . 2]" 2
420 1 16 TYR QD 1 17 ASP H . . 4.830 4.658 4.591 4.714 . 0 0 "[ . 1 . 2]" 2
421 1 23 TYR H 1 23 TYR QD . . 3.390 2.955 2.905 3.007 . 0 0 "[ . 1 . 2]" 2
422 1 22 ASP H 1 25 TYR QD . . 4.430 3.748 3.648 3.840 . 0 0 "[ . 1 . 2]" 2
423 1 24 MET H 1 25 TYR QD . . 4.740 3.930 3.896 4.009 . 0 0 "[ . 1 . 2]" 2
424 1 11 MET H 1 29 PHE QD . . 4.230 3.761 3.614 3.844 . 0 0 "[ . 1 . 2]" 2
425 1 29 PHE H 1 29 PHE QD . . 3.750 2.742 2.707 2.772 . 0 0 "[ . 1 . 2]" 2
426 1 10 ALA H 1 29 PHE QD . . 3.620 2.117 2.062 2.164 . 0 0 "[ . 1 . 2]" 2
427 1 6 TRP H 1 7 TYR H . . 2.890 1.961 1.889 2.138 . 0 0 "[ . 1 . 2]" 2
428 1 16 TYR H 1 17 ASP H . . 3.180 2.654 2.277 2.748 . 0 0 "[ . 1 . 2]" 2
429 1 31 VAL H 1 32 LYS H . . 3.400 2.125 2.097 2.223 . 0 0 "[ . 1 . 2]" 2
430 1 3 ALA H 1 4 TRP H . . 3.350 2.580 2.554 2.593 . 0 0 "[ . 1 . 2]" 2
431 1 28 CYS H 1 29 PHE H . . 3.010 1.894 1.883 1.929 . 0 0 "[ . 1 . 2]" 2
432 1 9 LEU H 1 10 ALA H . . 3.080 2.598 2.520 2.700 . 0 0 "[ . 1 . 2]" 2
433 1 29 PHE H 1 30 GLY H . . 3.360 1.883 1.876 1.890 . 0 0 "[ . 1 . 2]" 2
434 1 10 ALA H 1 11 MET H . . 3.080 2.892 2.864 2.910 . 0 0 "[ . 1 . 2]" 2
435 1 8 THR H 1 9 LEU H . . 2.710 2.727 2.716 2.741 0.031 18 0 "[ . 1 . 2]" 2
436 1 26 SER H 1 27 HIS H . . 3.150 2.973 2.912 3.017 . 0 0 "[ . 1 . 2]" 2
437 1 27 HIS H 1 28 CYS H . . 3.000 2.872 2.835 2.887 . 0 0 "[ . 1 . 2]" 2
438 1 19 GLY H 1 20 THR H . . 3.750 3.641 3.633 3.647 . 0 0 "[ . 1 . 2]" 2
439 1 4 TRP H 1 5 CYS H . . 3.520 2.207 2.132 2.304 . 0 0 "[ . 1 . 2]" 2
440 1 18 SER H 1 19 GLY H . . 3.800 3.759 3.729 3.777 . 0 0 "[ . 1 . 2]" 2
441 1 13 GLY H 1 14 ALA H . . 2.950 2.799 2.722 2.952 0.002 6 0 "[ . 1 . 2]" 2
442 1 11 MET H 1 12 CYS H . . 3.190 3.015 2.904 3.154 . 0 0 "[ . 1 . 2]" 2
443 1 32 LYS H 1 33 HIS H . . 5.120 4.582 4.487 4.639 . 0 0 "[ . 1 . 2]" 2
444 1 35 SER H 1 36 GLY H . . 5.350 3.532 2.278 4.648 . 0 0 "[ . 1 . 2]" 2
445 1 22 ASP H 1 23 TYR H . . 2.820 2.713 2.700 2.732 . 0 0 "[ . 1 . 2]" 2
446 1 23 TYR H 1 24 MET H . . 3.000 2.593 2.590 2.596 . 0 0 "[ . 1 . 2]" 2
447 1 25 TYR H 1 26 SER H . . 2.990 2.606 2.602 2.608 . 0 0 "[ . 1 . 2]" 2
448 1 24 MET H 1 25 TYR H . . 3.110 2.688 2.685 2.691 . 0 0 "[ . 1 . 2]" 2
449 1 11 MET H 1 11 MET HB2 . . 2.760 2.510 2.373 2.685 . 0 0 "[ . 1 . 2]" 2
450 1 23 TYR H 1 23 TYR HB3 . . 3.600 3.580 3.578 3.582 . 0 0 "[ . 1 . 2]" 2
451 1 25 TYR H 1 25 TYR QD . . 3.770 2.048 2.029 2.096 . 0 0 "[ . 1 . 2]" 2
452 1 28 CYS H 1 29 PHE QD . . 3.570 3.556 3.455 3.603 0.033 18 0 "[ . 1 . 2]" 2
453 1 18 SER H 1 20 THR H . . 3.070 3.087 3.077 3.093 0.023 8 0 "[ . 1 . 2]" 2
454 1 24 MET HA 1 28 CYS HB3 . . 4.190 2.883 2.784 3.069 . 0 0 "[ . 1 . 2]" 2
455 1 28 CYS H 1 30 GLY H . . 4.450 3.156 3.140 3.197 . 0 0 "[ . 1 . 2]" 2
456 1 31 VAL H 1 31 VAL HB . . 3.750 3.693 3.653 3.707 . 0 0 "[ . 1 . 2]" 2
457 1 9 LEU HB2 1 9 LEU MD1 . . 3.270 2.351 1.985 3.181 . 0 0 "[ . 1 . 2]" 2
458 1 9 LEU HB2 1 9 LEU MD2 . . 3.270 2.774 2.351 3.194 . 0 0 "[ . 1 . 2]" 2
459 1 33 HIS H 1 33 HIS HD2 . . 5.330 4.401 2.677 5.202 . 0 0 "[ . 1 . 2]" 2
460 1 10 ALA H 1 29 PHE HZ . . 4.620 4.347 4.299 4.424 . 0 0 "[ . 1 . 2]" 2
461 1 7 TYR HB2 1 8 THR H . . 4.260 3.589 3.573 3.611 . 0 0 "[ . 1 . 2]" 2
462 1 6 TRP HE3 1 7 TYR QE . . 5.500 5.445 5.316 5.497 . 0 0 "[ . 1 . 2]" 2
463 1 23 TYR H 1 23 TYR QE . . 5.500 4.167 4.144 4.208 . 0 0 "[ . 1 . 2]" 2
464 1 7 TYR QD 1 9 LEU H . . 4.100 3.559 3.461 3.621 . 0 0 "[ . 1 . 2]" 2
465 1 7 TYR H 1 29 PHE QE . . 4.540 3.504 3.446 3.581 . 0 0 "[ . 1 . 2]" 2
466 1 9 LEU H 1 29 PHE QE . . 4.600 3.454 3.341 3.531 . 0 0 "[ . 1 . 2]" 2
467 1 31 VAL HA 1 31 VAL MG1 . . 3.320 2.318 2.192 2.403 . 0 0 "[ . 1 . 2]" 2
468 1 9 LEU HA 1 9 LEU MD1 . . 3.810 3.101 2.136 3.819 0.009 15 0 "[ . 1 . 2]" 2
469 1 9 LEU HA 1 9 LEU MD2 . . 3.810 2.961 1.961 3.720 . 0 0 "[ . 1 . 2]" 2
470 1 3 ALA H 1 4 TRP HA . . 5.180 4.931 4.911 4.948 . 0 0 "[ . 1 . 2]" 2
471 1 20 THR HA 1 21 CYS HA . . 4.480 4.413 4.408 4.416 . 0 0 "[ . 1 . 2]" 2
472 1 4 TRP HD1 1 5 CYS H . . 5.210 4.966 4.958 4.973 . 0 0 "[ . 1 . 2]" 2
473 1 3 ALA H 1 4 TRP HD1 . . 5.330 3.663 3.650 3.673 . 0 0 "[ . 1 . 2]" 2
474 1 14 ALA H 1 16 TYR QD . . 5.180 3.965 3.881 4.159 . 0 0 "[ . 1 . 2]" 2
475 1 15 GLY H 1 16 TYR QD . . 5.500 4.761 4.371 4.923 . 0 0 "[ . 1 . 2]" 2
476 1 30 GLY HA3 1 31 VAL MG1 . . 4.400 4.211 4.092 4.356 . 0 0 "[ . 1 . 2]" 2
477 1 29 PHE HB2 1 31 VAL MG1 . . 3.990 2.940 2.743 3.217 . 0 0 "[ . 1 . 2]" 2
478 1 6 TRP HE3 1 7 TYR H . . 4.670 4.103 3.942 4.192 . 0 0 "[ . 1 . 2]" 2
479 1 4 TRP HE3 1 5 CYS H . . 4.120 3.856 3.641 4.133 0.013 12 0 "[ . 1 . 2]" 2
480 1 25 TYR H 1 27 HIS H . . 5.480 4.718 4.662 4.772 . 0 0 "[ . 1 . 2]" 2
481 1 4 TRP H 1 4 TRP HE1 . . 5.500 4.402 4.364 4.422 . 0 0 "[ . 1 . 2]" 2
482 1 1 LYS HA 1 2 PRO QD . . 2.620 2.140 2.102 2.156 . 0 0 "[ . 1 . 2]" 2
483 1 1 LYS QB 1 2 PRO QD . . 3.260 1.984 1.926 2.173 . 0 0 "[ . 1 . 2]" 2
484 1 1 LYS QB 1 5 CYS HB2 . . 5.340 2.453 2.260 2.631 . 0 0 "[ . 1 . 2]" 2
485 1 1 LYS QG 1 2 PRO QD . . 4.760 2.655 2.061 3.611 . 0 0 "[ . 1 . 2]" 2
486 1 1 LYS QG 1 7 TYR H . . 5.340 5.351 5.337 5.365 0.025 5 0 "[ . 1 . 2]" 2
487 1 1 LYS QG 1 7 TYR QD . . 5.340 4.856 4.098 5.299 . 0 0 "[ . 1 . 2]" 2
488 1 1 LYS QD 1 5 CYS H . . 5.340 4.931 4.210 5.320 . 0 0 "[ . 1 . 2]" 2
489 1 1 LYS QD 1 6 TRP H . . 4.310 2.969 2.618 3.485 . 0 0 "[ . 1 . 2]" 2
490 1 1 LYS QD 1 6 TRP HB2 . . 5.220 5.124 4.913 5.225 0.005 7 0 "[ . 1 . 2]" 2
491 1 1 LYS QD 1 6 TRP HB3 . . 4.950 4.907 4.698 4.967 0.017 14 0 "[ . 1 . 2]" 2
492 1 1 LYS QD 1 6 TRP HE3 . . 5.340 5.023 4.394 5.334 . 0 0 "[ . 1 . 2]" 2
493 1 1 LYS QD 1 7 TYR H . . 4.690 3.435 3.314 3.638 . 0 0 "[ . 1 . 2]" 2
494 1 1 LYS QE 1 7 TYR QD . . 4.340 3.167 1.990 4.240 . 0 0 "[ . 1 . 2]" 2
495 1 6 TRP HB3 1 9 LEU QD . . 5.440 4.113 3.821 4.935 . 0 0 "[ . 1 . 2]" 2
496 1 6 TRP HE3 1 9 LEU QD . . 4.230 3.700 3.321 4.232 0.002 6 0 "[ . 1 . 2]" 2
497 1 7 TYR HB2 1 9 LEU QD . . 4.980 2.971 2.685 3.690 . 0 0 "[ . 1 . 2]" 2
498 1 7 TYR QD 1 9 LEU QD . . 3.690 2.544 1.932 3.266 . 0 0 "[ . 1 . 2]" 2
499 1 7 TYR QE 1 9 LEU QD . . 4.480 4.105 3.572 4.490 0.010 17 0 "[ . 1 . 2]" 2
500 1 8 THR HA 1 9 LEU QD . . 5.270 4.875 4.396 5.293 0.023 13 0 "[ . 1 . 2]" 2
501 1 9 LEU H 1 9 LEU QD . . 3.490 2.638 2.155 3.282 . 0 0 "[ . 1 . 2]" 2
502 1 9 LEU HA 1 9 LEU QD . . 3.200 2.488 1.955 2.838 . 0 0 "[ . 1 . 2]" 2
503 1 9 LEU HB2 1 9 LEU QD . . 2.700 2.142 1.958 2.349 . 0 0 "[ . 1 . 2]" 2
504 1 9 LEU HB3 1 9 LEU QD . . 2.820 2.109 2.020 2.261 . 0 0 "[ . 1 . 2]" 2
505 1 9 LEU HB3 1 11 MET QG . . 5.340 3.089 2.807 3.630 . 0 0 "[ . 1 . 2]" 2
506 1 9 LEU QD 1 10 ALA H . . 4.850 4.121 3.931 4.247 . 0 0 "[ . 1 . 2]" 2
507 1 9 LEU QD 1 11 MET H . . 5.440 4.845 4.740 5.095 . 0 0 "[ . 1 . 2]" 2
508 1 9 LEU QD 1 11 MET HA . . 5.440 4.845 4.634 5.214 . 0 0 "[ . 1 . 2]" 2
509 1 9 LEU QD 1 11 MET QG . . 4.940 3.543 3.133 4.592 . 0 0 "[ . 1 . 2]" 2
510 1 10 ALA H 1 11 MET QG . . 5.340 3.913 3.808 4.056 . 0 0 "[ . 1 . 2]" 2
511 1 11 MET H 1 11 MET QG . . 3.110 2.220 1.932 2.399 . 0 0 "[ . 1 . 2]" 2
512 1 11 MET QG 1 16 TYR QD . . 5.340 3.933 3.752 4.201 . 0 0 "[ . 1 . 2]" 2
513 1 11 MET QG 1 16 TYR QE . . 4.590 3.687 3.355 4.397 . 0 0 "[ . 1 . 2]" 2
514 1 11 MET QG 1 29 PHE QE . . 5.340 3.389 2.928 3.735 . 0 0 "[ . 1 . 2]" 2
515 1 13 GLY QA 1 15 GLY H . . 4.720 3.577 3.504 3.621 . 0 0 "[ . 1 . 2]" 2
516 1 13 GLY QA 1 17 ASP H . . 5.340 4.667 4.586 4.799 . 0 0 "[ . 1 . 2]" 2
517 1 13 GLY QA 1 20 THR H . . 5.340 4.428 4.290 4.725 . 0 0 "[ . 1 . 2]" 2
518 1 17 ASP HB3 1 18 SER QB . . 5.340 3.864 3.805 3.922 . 0 0 "[ . 1 . 2]" 2
519 1 18 SER H 1 18 SER QB . . 3.080 2.251 2.150 2.331 . 0 0 "[ . 1 . 2]" 2
520 1 18 SER QB 1 20 THR MG . . 4.620 2.337 1.953 2.520 . 0 0 "[ . 1 . 2]" 2
521 1 23 TYR HA 1 26 SER QB . . 3.180 2.621 2.542 2.658 . 0 0 "[ . 1 . 2]" 2
522 1 23 TYR HB2 1 26 SER QB . . 4.930 4.728 4.707 4.745 . 0 0 "[ . 1 . 2]" 2
523 1 23 TYR HB3 1 26 SER QB . . 3.930 3.761 3.732 3.786 . 0 0 "[ . 1 . 2]" 2
524 1 24 MET H 1 26 SER QB . . 5.010 4.701 4.661 4.712 . 0 0 "[ . 1 . 2]" 2
525 1 25 TYR H 1 26 SER QB . . 4.740 4.286 4.254 4.304 . 0 0 "[ . 1 . 2]" 2
526 1 25 TYR HA 1 32 LYS QG . . 5.340 3.731 2.356 4.429 . 0 0 "[ . 1 . 2]" 2
527 1 25 TYR HA 1 32 LYS QE . . 4.790 3.072 2.448 3.749 . 0 0 "[ . 1 . 2]" 2
528 1 25 TYR HB2 1 32 LYS QB . . 5.340 4.798 4.524 5.284 . 0 0 "[ . 1 . 2]" 2
529 1 25 TYR HB3 1 32 LYS QG . . 5.340 3.996 2.599 4.865 . 0 0 "[ . 1 . 2]" 2
530 1 25 TYR HB3 1 32 LYS QD . . 5.340 3.651 1.976 4.888 . 0 0 "[ . 1 . 2]" 2
531 1 25 TYR QD 1 32 LYS QD . . 4.600 3.642 2.345 4.608 0.008 8 0 "[ . 1 . 2]" 2
532 1 25 TYR QD 1 32 LYS QE . . 4.380 2.780 1.962 4.389 0.009 3 0 "[ . 1 . 2]" 2
533 1 26 SER H 1 26 SER QB . . 2.530 2.304 2.273 2.319 . 0 0 "[ . 1 . 2]" 2
534 1 27 HIS H 1 32 LYS QE . . 5.340 4.164 3.140 5.400 0.060 7 0 "[ . 1 . 2]" 2
535 1 27 HIS HD2 1 32 LYS QB . . 5.340 3.785 2.306 4.943 . 0 0 "[ . 1 . 2]" 2
536 1 31 VAL H 1 32 LYS QB . . 4.610 3.871 3.843 3.931 . 0 0 "[ . 1 . 2]" 2
537 1 31 VAL MG2 1 32 LYS QE . . 5.340 4.698 3.978 5.364 0.024 14 0 "[ . 1 . 2]" 2
538 1 32 LYS H 1 32 LYS QB . . 3.030 2.212 2.113 2.246 . 0 0 "[ . 1 . 2]" 2
539 1 32 LYS H 1 32 LYS QD . . 5.340 4.543 4.385 4.793 . 0 0 "[ . 1 . 2]" 2
540 1 32 LYS HA 1 33 HIS QB . . 5.040 4.274 3.937 4.538 . 0 0 "[ . 1 . 2]" 2
541 1 32 LYS QB 1 33 HIS H . . 4.150 3.610 3.292 3.818 . 0 0 "[ . 1 . 2]" 2
542 1 32 LYS QD 1 32 LYS QG . . 2.340 2.022 2.011 2.029 . 0 0 "[ . 1 . 2]" 2
543 1 32 LYS QD 1 33 HIS H . . 5.340 3.457 2.050 4.500 . 0 0 "[ . 1 . 2]" 2
544 1 33 HIS QB 1 34 SER H . . 4.330 2.861 1.936 3.903 . 0 0 "[ . 1 . 2]" 2
545 1 33 HIS QB 1 34 SER QB . . 5.180 4.379 3.516 5.164 . 0 0 "[ . 1 . 2]" 2
546 1 34 SER H 1 34 SER QB . . 3.210 2.553 2.131 3.227 0.017 8 0 "[ . 1 . 2]" 2
547 1 35 SER H 1 35 SER QB . . 3.520 2.473 2.199 2.812 . 0 0 "[ . 1 . 2]" 2
548 1 40 SER H 1 40 SER QB . . 3.290 2.640 2.229 3.242 . 0 0 "[ . 1 . 2]" 2
549 1 41 TYR HA 1 42 HIS QB . . 4.980 4.238 4.009 4.373 . 0 0 "[ . 1 . 2]" 2
550 1 41 TYR QD 1 42 HIS QB . . 5.340 3.751 3.712 3.792 . 0 0 "[ . 1 . 2]" 2
551 1 41 TYR QD 1 43 CYS QB . . 4.160 2.318 1.969 3.732 . 0 0 "[ . 1 . 2]" 2
552 1 41 TYR QE 1 42 HIS QB . . 4.740 4.138 4.099 4.192 . 0 0 "[ . 1 . 2]" 2
553 1 41 TYR QE 1 43 CYS QB . . 5.340 3.696 2.662 5.237 . 0 0 "[ . 1 . 2]" 2
554 1 42 HIS H 1 42 HIS QB . . 3.020 2.305 2.277 2.333 . 0 0 "[ . 1 . 2]" 2
555 1 42 HIS QB 1 43 CYS H . . 3.850 3.850 3.846 3.853 0.003 11 0 "[ . 1 . 2]" 2
556 1 43 CYS H 1 43 CYS QB . . 3.650 2.391 2.141 2.801 . 0 0 "[ . 1 . 2]" 2
557 1 43 CYS HA 1 43 CYS QB . . 2.630 2.384 2.183 2.492 . 0 0 "[ . 1 . 2]" 2
558 1 43 CYS QB 2 1 NAG HO6 . . 5.300 24.408 9.276 32.912 27.612 5 20 [****+******-********] 2
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