Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509445 | 2ytt RC | 10178 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ytt
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 3
_Distance_constraint_stats_list.Viol_total 0.016
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0003
_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 0.000 0.000 19 0 "[ . 1 . 2]"
1 18 CYS 0.001 0.001 5 0 "[ . 1 . 2]"
1 31 HIS 0.001 0.001 5 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 ZN 0.000 0.000 10 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 2.309 2.199 2.381 . 0 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.399 3.251 3.506 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.227 2.191 2.345 . 0 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.473 3.290 3.510 . 10 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.036 1.919 2.099 . 0 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.023 1.904 2.093 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.710 3.560 3.930 . 19 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.582 3.349 3.720 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.405 3.321 3.585 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.367 3.319 3.613 0.001 5 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.637 3.464 3.719 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.310 3.052 3.526 . 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 307
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 0.592
_Distance_constraint_stats_list.Viol_max 0.005
_Distance_constraint_stats_list.Viol_rms 0.0001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0017
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PRO 0.022 0.005 18 0 "[ . 1 . 2]"
1 13 TYR 0.023 0.005 18 0 "[ . 1 . 2]"
1 14 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 10 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.001 0.001 19 0 "[ . 1 . 2]"
1 21 SER 0.001 0.001 19 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 10 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ARG 0.000 0.000 15 0 "[ . 1 . 2]"
1 28 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 THR 0.005 0.005 17 0 "[ . 1 . 2]"
1 30 GLN 0.005 0.005 17 0 "[ . 1 . 2]"
1 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 TRP 0.001 0.000 8 0 "[ . 1 . 2]"
1 33 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 3 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ARG 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 16 SER H 1 17 GLU H . . 4.480 2.589 1.983 3.265 . 0 0 "[ . 1 . 2]" 2
2 1 17 GLU H 1 18 CYS H . . 3.450 2.721 1.804 3.196 . 0 0 "[ . 1 . 2]" 2
3 1 28 LEU HB3 1 29 THR H . . 4.460 2.182 1.905 2.565 . 0 0 "[ . 1 . 2]" 2
4 1 17 GLU H 1 17 GLU HB2 . . 3.700 2.523 2.249 2.798 . 0 0 "[ . 1 . 2]" 2
5 1 28 LEU HB2 1 29 THR H . . 4.460 3.603 3.425 3.794 . 0 0 "[ . 1 . 2]" 2
6 1 17 GLU H 1 17 GLU HB3 . . 3.700 3.520 2.279 3.699 . 0 0 "[ . 1 . 2]" 2
7 1 28 LEU MD2 1 29 THR H . . 4.740 3.575 3.242 4.236 . 0 0 "[ . 1 . 2]" 2
8 1 17 GLU H 1 17 GLU HG3 . . 4.610 3.872 3.229 4.552 . 0 0 "[ . 1 . 2]" 2
9 1 32 TRP HB3 1 33 ILE H . . 4.530 3.466 3.090 3.883 . 0 0 "[ . 1 . 2]" 2
10 1 32 TRP H 1 33 ILE H . . 4.040 2.826 2.509 2.982 . 0 0 "[ . 1 . 2]" 2
11 1 33 ILE H 1 33 ILE HB . . 3.470 2.594 2.459 2.688 . 0 0 "[ . 1 . 2]" 2
12 1 33 ILE H 1 33 ILE HG13 . . 3.890 2.513 1.901 3.572 . 0 0 "[ . 1 . 2]" 2
13 1 33 ILE H 1 33 ILE HG12 . . 3.890 3.089 1.913 3.886 . 0 0 "[ . 1 . 2]" 2
14 1 20 LYS QD 1 21 SER H . . 5.500 4.419 2.801 5.496 . 0 0 "[ . 1 . 2]" 2
15 1 10 GLU HA 1 11 LYS H . . 3.310 2.181 2.138 2.366 . 0 0 "[ . 1 . 2]" 2
16 1 11 LYS H 1 11 LYS QB . . 3.750 2.405 2.158 2.808 . 0 0 "[ . 1 . 2]" 2
17 1 17 GLU HB2 1 18 CYS H . . 4.090 2.706 2.179 3.906 . 0 0 "[ . 1 . 2]" 2
18 1 17 GLU HB3 1 18 CYS H . . 4.090 3.243 2.324 3.656 . 0 0 "[ . 1 . 2]" 2
19 1 15 CYS HB3 1 20 LYS H . . 4.310 2.132 1.900 2.519 . 0 0 "[ . 1 . 2]" 2
20 1 15 CYS HB2 1 20 LYS H . . 4.310 3.714 2.995 4.243 . 0 0 "[ . 1 . 2]" 2
21 1 20 LYS H 1 20 LYS HB2 . . 3.940 2.719 2.398 3.876 . 0 0 "[ . 1 . 2]" 2
22 1 13 TYR HA 1 14 GLN H . . 3.190 2.355 2.140 2.762 . 0 0 "[ . 1 . 2]" 2
23 1 36 THR HB 1 37 ARG H . . 4.340 3.151 2.149 4.339 . 0 0 "[ . 1 . 2]" 2
24 1 32 TRP H 1 32 TRP HB3 . . 3.790 3.551 3.493 3.590 . 0 0 "[ . 1 . 2]" 2
25 1 13 TYR QB 1 14 GLN H . . 4.220 3.740 3.276 3.910 . 0 0 "[ . 1 . 2]" 2
26 1 14 GLN H 1 14 GLN QG . . 4.390 4.063 3.936 4.214 . 0 0 "[ . 1 . 2]" 2
27 1 14 GLN H 1 14 GLN HB2 . . 3.890 3.102 2.780 3.388 . 0 0 "[ . 1 . 2]" 2
28 1 14 GLN H 1 14 GLN HB3 . . 3.890 2.616 2.418 2.809 . 0 0 "[ . 1 . 2]" 2
29 1 37 ARG H 1 37 ARG QG . . 4.530 2.589 1.988 3.547 . 0 0 "[ . 1 . 2]" 2
30 1 14 GLN H 1 28 LEU MD1 . . 4.510 3.670 3.145 4.499 . 0 0 "[ . 1 . 2]" 2
31 1 36 THR H 1 36 THR MG . . 4.340 3.402 1.878 3.901 . 0 0 "[ . 1 . 2]" 2
32 1 14 GLN QG 1 19 GLY H . . 4.930 4.795 4.555 4.930 . 0 0 "[ . 1 . 2]" 2
33 1 17 GLU H 1 19 GLY H . . 4.660 4.073 3.095 4.567 . 0 0 "[ . 1 . 2]" 2
34 1 28 LEU H 1 29 THR H . . 3.690 2.960 2.744 3.175 . 0 0 "[ . 1 . 2]" 2
35 1 27 ARG H 1 28 LEU H . . 3.960 2.794 2.458 3.068 . 0 0 "[ . 1 . 2]" 2
36 1 28 LEU H 1 28 LEU HB3 . . 3.680 2.640 2.432 2.855 . 0 0 "[ . 1 . 2]" 2
37 1 28 LEU H 1 28 LEU HB2 . . 3.680 2.397 2.211 2.596 . 0 0 "[ . 1 . 2]" 2
38 1 28 LEU H 1 28 LEU MD1 . . 4.440 3.938 3.615 4.203 . 0 0 "[ . 1 . 2]" 2
39 1 28 LEU H 1 28 LEU MD2 . . 4.920 4.229 4.122 4.284 . 0 0 "[ . 1 . 2]" 2
40 1 13 TYR QB 1 28 LEU H . . 5.270 4.653 4.142 5.243 . 0 0 "[ . 1 . 2]" 2
41 1 28 LEU MD1 1 32 TRP HE1 . . 4.100 2.102 1.859 2.793 . 0 0 "[ . 1 . 2]" 2
42 1 28 LEU MD2 1 32 TRP HE1 . . 4.710 2.656 2.269 3.012 . 0 0 "[ . 1 . 2]" 2
43 1 15 CYS H 1 22 PHE QE . . 4.640 3.815 2.608 4.640 . 10 0 "[ . 1 . 2]" 2
44 1 15 CYS H 1 21 SER HA . . 4.230 3.342 2.850 3.701 . 0 0 "[ . 1 . 2]" 2
45 1 14 GLN HA 1 15 CYS H . . 3.280 2.155 2.139 2.221 . 0 0 "[ . 1 . 2]" 2
46 1 14 GLN QG 1 15 CYS H . . 4.080 2.983 2.392 3.305 . 0 0 "[ . 1 . 2]" 2
47 1 15 CYS H 1 28 LEU MD1 . . 4.470 2.641 2.173 3.207 . 0 0 "[ . 1 . 2]" 2
48 1 33 ILE H 1 34 THR H . . 3.700 2.874 2.684 3.005 . 0 0 "[ . 1 . 2]" 2
49 1 12 PRO HA 1 13 TYR H . . 3.460 3.418 3.299 3.465 0.005 18 0 "[ . 1 . 2]" 2
50 1 13 TYR H 1 13 TYR QB . . 3.660 2.642 2.398 2.942 . 0 0 "[ . 1 . 2]" 2
51 1 12 PRO HB3 1 13 TYR H . . 4.550 4.352 4.283 4.502 . 0 0 "[ . 1 . 2]" 2
52 1 33 ILE HB 1 34 THR H . . 4.290 2.628 2.431 2.941 . 0 0 "[ . 1 . 2]" 2
53 1 12 PRO HG2 1 13 TYR H . . 4.750 2.893 2.700 3.343 . 0 0 "[ . 1 . 2]" 2
54 1 34 THR H 1 37 ARG QG . . 5.500 4.892 4.397 5.481 . 0 0 "[ . 1 . 2]" 2
55 1 34 THR H 1 34 THR MG . . 3.470 2.144 1.894 2.438 . 0 0 "[ . 1 . 2]" 2
56 1 22 PHE H 1 22 PHE QD . . 3.720 3.063 2.041 3.615 . 0 0 "[ . 1 . 2]" 2
57 1 21 SER HA 1 22 PHE H . . 3.230 2.271 2.139 2.401 . 0 0 "[ . 1 . 2]" 2
58 1 13 TYR QB 1 22 PHE H . . 4.220 3.384 2.691 4.046 . 0 0 "[ . 1 . 2]" 2
59 1 14 GLN HA 1 22 PHE H . . 4.390 3.672 2.790 4.140 . 0 0 "[ . 1 . 2]" 2
60 1 31 HIS H 1 32 TRP H . . 3.850 2.564 2.326 2.826 . 0 0 "[ . 1 . 2]" 2
61 1 29 THR H 1 30 GLN H . . 3.880 3.002 2.721 3.231 . 0 0 "[ . 1 . 2]" 2
62 1 30 GLN H 1 31 HIS H . . 3.870 2.874 2.684 3.035 . 0 0 "[ . 1 . 2]" 2
63 1 29 THR HB 1 30 GLN H . . 3.780 2.848 2.060 3.785 0.005 17 0 "[ . 1 . 2]" 2
64 1 28 LEU HA 1 31 HIS H . . 4.140 3.650 3.510 3.796 . 0 0 "[ . 1 . 2]" 2
65 1 31 HIS H 1 31 HIS HB3 . . 3.610 2.229 2.197 2.269 . 0 0 "[ . 1 . 2]" 2
66 1 31 HIS H 1 31 HIS HB2 . . 3.610 2.956 2.829 3.084 . 0 0 "[ . 1 . 2]" 2
67 1 35 HIS H 1 35 HIS HD2 . . 4.670 3.512 2.890 4.014 . 0 0 "[ . 1 . 2]" 2
68 1 35 HIS H 1 36 THR H . . 4.000 2.526 2.289 2.699 . 0 0 "[ . 1 . 2]" 2
69 1 34 THR H 1 35 HIS H . . 3.710 2.825 2.566 3.001 . 0 0 "[ . 1 . 2]" 2
70 1 35 HIS H 1 35 HIS HB2 . . 4.030 2.550 2.383 2.739 . 0 0 "[ . 1 . 2]" 2
71 1 35 HIS H 1 35 HIS HB3 . . 4.030 3.609 3.579 3.666 . 0 0 "[ . 1 . 2]" 2
72 1 34 THR MG 1 35 HIS H . . 4.480 3.362 1.923 3.994 . 0 0 "[ . 1 . 2]" 2
73 1 27 ARG H 1 27 ARG QD . . 4.880 3.919 2.123 4.613 . 0 0 "[ . 1 . 2]" 2
74 1 26 TYR HB3 1 27 ARG H . . 4.330 2.462 2.153 2.727 . 0 0 "[ . 1 . 2]" 2
75 1 26 TYR HB2 1 27 ARG H . . 4.330 3.716 3.458 4.030 . 0 0 "[ . 1 . 2]" 2
76 1 27 ARG H 1 27 ARG QB . . 3.440 2.267 2.137 2.504 . 0 0 "[ . 1 . 2]" 2
77 1 24 GLY H 1 27 ARG QB . . 4.370 3.803 2.366 4.360 . 0 0 "[ . 1 . 2]" 2
78 1 13 TYR QD 1 24 GLY H . . 4.650 3.655 2.701 4.637 . 0 0 "[ . 1 . 2]" 2
79 1 22 PHE HB2 1 24 GLY H . . 4.550 3.597 2.799 4.451 . 0 0 "[ . 1 . 2]" 2
80 1 22 PHE HB3 1 24 GLY H . . 4.550 3.624 3.025 4.514 . 0 0 "[ . 1 . 2]" 2
81 1 21 SER HA 1 22 PHE QD . . 4.310 3.430 2.722 4.209 . 0 0 "[ . 1 . 2]" 2
82 1 22 PHE QD 1 28 LEU HA . . 4.400 3.042 2.026 3.665 . 0 0 "[ . 1 . 2]" 2
83 1 13 TYR QB 1 22 PHE QD . . 5.020 4.162 2.996 4.966 . 0 0 "[ . 1 . 2]" 2
84 1 22 PHE QD 1 27 ARG QB . . 3.870 3.174 2.164 3.841 . 0 0 "[ . 1 . 2]" 2
85 1 22 PHE QD 1 28 LEU MD1 . . 3.700 2.120 1.890 2.332 . 0 0 "[ . 1 . 2]" 2
86 1 14 GLN QG 1 19 GLY HA2 . . 4.840 3.321 3.013 3.447 . 0 0 "[ . 1 . 2]" 2
87 1 29 THR HA 1 32 TRP H . . 4.520 3.342 3.070 3.675 . 0 0 "[ . 1 . 2]" 2
88 1 15 CYS HB3 1 22 PHE QE . . 4.530 3.480 2.502 4.475 . 0 0 "[ . 1 . 2]" 2
89 1 22 PHE QE 1 28 LEU HA . . 5.000 3.600 2.370 4.506 . 0 0 "[ . 1 . 2]" 2
90 1 29 THR HA 1 32 TRP HB3 . . 4.140 3.888 3.560 4.089 . 0 0 "[ . 1 . 2]" 2
91 1 15 CYS HB2 1 22 PHE QE . . 4.530 2.960 2.325 3.961 . 0 0 "[ . 1 . 2]" 2
92 1 20 LYS HB2 1 22 PHE QE . . 4.460 3.135 2.004 4.428 . 0 0 "[ . 1 . 2]" 2
93 1 22 PHE QE 1 28 LEU MD1 . . 4.320 2.897 2.130 3.575 . 0 0 "[ . 1 . 2]" 2
94 1 21 SER QB 1 22 PHE H . . 3.710 3.038 2.419 3.657 . 0 0 "[ . 1 . 2]" 2
95 1 21 SER H 1 21 SER QB . . 3.450 2.567 2.286 2.921 . 0 0 "[ . 1 . 2]" 2
96 1 14 GLN HA 1 21 SER QB . . 4.310 3.719 2.665 4.270 . 0 0 "[ . 1 . 2]" 2
97 1 20 LYS HA 1 21 SER QB . . 4.450 4.201 3.932 4.440 . 0 0 "[ . 1 . 2]" 2
98 1 14 GLN QG 1 21 SER QB . . 4.010 3.471 2.129 4.005 . 0 0 "[ . 1 . 2]" 2
99 1 22 PHE HB2 1 27 ARG QB . . 4.320 3.377 2.632 4.315 . 0 0 "[ . 1 . 2]" 2
100 1 11 LYS QB 1 21 SER QB . . 3.730 3.214 2.154 3.726 . 0 0 "[ . 1 . 2]" 2
101 1 28 LEU MD1 1 31 HIS HD2 . . 3.740 3.458 2.327 3.739 . 0 0 "[ . 1 . 2]" 2
102 1 28 LEU HA 1 28 LEU MD1 . . 3.360 2.477 2.035 2.647 . 0 0 "[ . 1 . 2]" 2
103 1 22 PHE HB3 1 27 ARG QB . . 4.320 2.530 1.920 3.206 . 0 0 "[ . 1 . 2]" 2
104 1 22 PHE HZ 1 31 HIS HE1 . . 4.690 3.987 3.265 4.654 . 0 0 "[ . 1 . 2]" 2
105 1 37 ARG HA 1 37 ARG QD . . 4.680 3.596 2.029 4.547 . 0 0 "[ . 1 . 2]" 2
106 1 20 LYS QD 1 22 PHE HZ . . 4.940 3.175 2.067 4.913 . 0 0 "[ . 1 . 2]" 2
107 1 20 LYS HB3 1 22 PHE HZ . . 4.830 3.098 2.259 4.547 . 0 0 "[ . 1 . 2]" 2
108 1 29 THR H 1 29 THR MG . . 4.050 3.035 1.911 3.769 . 0 0 "[ . 1 . 2]" 2
109 1 29 THR MG 1 30 GLN H . . 4.180 3.016 1.758 3.860 . 0 0 "[ . 1 . 2]" 2
110 1 27 ARG HA 1 27 ARG QD . . 3.770 2.548 2.015 3.770 . 15 0 "[ . 1 . 2]" 2
111 1 29 THR HA 1 29 THR MG . . 3.470 2.572 2.149 3.205 . 0 0 "[ . 1 . 2]" 2
112 1 27 ARG QB 1 27 ARG QD . . 3.320 2.323 2.088 2.671 . 0 0 "[ . 1 . 2]" 2
113 1 34 THR HA 1 37 ARG QG . . 4.620 3.323 2.346 4.482 . 0 0 "[ . 1 . 2]" 2
114 1 34 THR HA 1 34 THR MG . . 3.330 2.626 2.280 3.205 . 0 0 "[ . 1 . 2]" 2
115 1 36 THR HA 1 36 THR MG . . 3.370 2.499 2.235 3.196 . 0 0 "[ . 1 . 2]" 2
116 1 33 ILE HA 1 33 ILE HG13 . . 4.070 2.998 2.228 3.769 . 0 0 "[ . 1 . 2]" 2
117 1 33 ILE HA 1 33 ILE HG12 . . 4.070 2.821 2.480 3.479 . 0 0 "[ . 1 . 2]" 2
118 1 33 ILE HA 1 33 ILE MG . . 3.480 2.406 2.283 2.488 . 0 0 "[ . 1 . 2]" 2
119 1 33 ILE H 1 34 THR MG . . 5.080 4.170 3.963 4.349 . 0 0 "[ . 1 . 2]" 2
120 1 33 ILE HB 1 34 THR MG . . 4.550 3.777 3.277 4.548 . 0 0 "[ . 1 . 2]" 2
121 1 28 LEU HA 1 31 HIS HD2 . . 4.690 4.046 3.462 4.564 . 0 0 "[ . 1 . 2]" 2
122 1 32 TRP HE3 1 35 HIS HD2 . . 4.700 4.621 4.492 4.700 . 3 0 "[ . 1 . 2]" 2
123 1 31 HIS HD2 1 35 HIS HD2 . . 4.750 4.158 3.576 4.740 . 0 0 "[ . 1 . 2]" 2
124 1 17 GLU HB2 1 35 HIS HD2 . . 4.940 3.105 2.380 4.836 . 0 0 "[ . 1 . 2]" 2
125 1 17 GLU HB3 1 35 HIS HD2 . . 4.940 3.562 2.896 4.532 . 0 0 "[ . 1 . 2]" 2
126 1 13 TYR QD 1 25 SER HB3 . . 5.010 4.305 3.395 5.009 . 0 0 "[ . 1 . 2]" 2
127 1 13 TYR QE 1 25 SER HB2 . . 4.680 3.231 2.084 4.382 . 0 0 "[ . 1 . 2]" 2
128 1 31 HIS HD2 1 32 TRP HD1 . . 4.660 2.200 2.001 2.786 . 0 0 "[ . 1 . 2]" 2
129 1 32 TRP HD1 1 35 HIS HD2 . . 4.760 4.322 3.874 4.744 . 0 0 "[ . 1 . 2]" 2
130 1 32 TRP HA 1 32 TRP HD1 . . 4.060 2.958 2.842 3.115 . 0 0 "[ . 1 . 2]" 2
131 1 28 LEU HA 1 32 TRP HD1 . . 4.550 3.513 3.225 3.933 . 0 0 "[ . 1 . 2]" 2
132 1 28 LEU HG 1 32 TRP HD1 . . 4.190 2.352 2.219 2.552 . 0 0 "[ . 1 . 2]" 2
133 1 28 LEU MD1 1 32 TRP HD1 . . 4.090 3.104 2.494 3.389 . 0 0 "[ . 1 . 2]" 2
134 1 28 LEU MD2 1 32 TRP HD1 . . 4.720 3.794 3.626 4.044 . 0 0 "[ . 1 . 2]" 2
135 1 26 TYR HA 1 29 THR MG . . 4.730 3.769 2.059 4.693 . 0 0 "[ . 1 . 2]" 2
136 1 26 TYR HA 1 29 THR H . . 4.580 3.833 3.342 4.425 . 0 0 "[ . 1 . 2]" 2
137 1 32 TRP HA 1 35 HIS H . . 4.900 3.517 3.312 3.854 . 0 0 "[ . 1 . 2]" 2
138 1 31 HIS HD2 1 32 TRP HA . . 4.260 3.231 2.389 4.191 . 0 0 "[ . 1 . 2]" 2
139 1 32 TRP HA 1 35 HIS HD2 . . 3.680 2.142 2.009 2.350 . 0 0 "[ . 1 . 2]" 2
140 1 25 SER HA 1 28 LEU H . . 4.570 3.549 3.095 4.131 . 0 0 "[ . 1 . 2]" 2
141 1 13 TYR QD 1 25 SER HA . . 4.520 3.086 2.213 3.815 . 0 0 "[ . 1 . 2]" 2
142 1 13 TYR QE 1 25 SER HA . . 4.770 3.439 2.343 4.454 . 0 0 "[ . 1 . 2]" 2
143 1 13 TYR QB 1 25 SER HA . . 4.830 3.666 2.835 4.509 . 0 0 "[ . 1 . 2]" 2
144 1 25 SER HA 1 28 LEU HB3 . . 4.340 3.136 2.488 3.753 . 0 0 "[ . 1 . 2]" 2
145 1 25 SER HA 1 28 LEU HB2 . . 4.340 3.339 2.627 4.036 . 0 0 "[ . 1 . 2]" 2
146 1 25 SER HA 1 28 LEU MD2 . . 4.360 3.482 3.024 3.993 . 0 0 "[ . 1 . 2]" 2
147 1 12 PRO HG2 1 13 TYR QB . . 4.980 3.848 3.454 4.378 . 0 0 "[ . 1 . 2]" 2
148 1 13 TYR QB 1 28 LEU MD1 . . 3.930 2.666 2.187 3.152 . 0 0 "[ . 1 . 2]" 2
149 1 33 ILE MG 1 37 ARG QD . . 4.840 3.261 2.140 4.123 . 0 0 "[ . 1 . 2]" 2
150 1 33 ILE MG 1 37 ARG QG . . 4.410 2.718 1.876 3.997 . 0 0 "[ . 1 . 2]" 2
151 1 33 ILE MG 1 34 THR H . . 4.530 3.416 3.164 3.845 . 0 0 "[ . 1 . 2]" 2
152 1 33 ILE H 1 33 ILE MG . . 3.900 3.769 3.752 3.782 . 0 0 "[ . 1 . 2]" 2
153 1 33 ILE MG 1 34 THR HA . . 4.580 3.487 3.210 3.935 . 0 0 "[ . 1 . 2]" 2
154 1 18 CYS HA 1 35 HIS HE1 . . 4.590 4.384 3.977 4.588 . 0 0 "[ . 1 . 2]" 2
155 1 28 LEU HA 1 31 HIS HB3 . . 4.490 2.847 2.546 3.083 . 0 0 "[ . 1 . 2]" 2
156 1 30 GLN HA 1 30 GLN HG3 . . 4.250 3.513 2.871 3.787 . 0 0 "[ . 1 . 2]" 2
157 1 20 LYS HA 1 21 SER H . . 3.020 2.264 2.140 2.570 . 0 0 "[ . 1 . 2]" 2
158 1 20 LYS HA 1 20 LYS HG2 . . 3.990 2.938 2.277 3.673 . 0 0 "[ . 1 . 2]" 2
159 1 20 LYS HA 1 20 LYS QD . . 4.450 3.492 2.244 4.318 . 0 0 "[ . 1 . 2]" 2
160 1 20 LYS HA 1 20 LYS HG3 . . 3.990 2.880 2.221 3.956 . 0 0 "[ . 1 . 2]" 2
161 1 10 GLU H 1 10 GLU HG2 . . 5.500 3.438 1.929 4.596 . 0 0 "[ . 1 . 2]" 2
162 1 10 GLU H 1 10 GLU HG3 . . 5.500 3.662 1.948 4.616 . 0 0 "[ . 1 . 2]" 2
163 1 14 GLN HA 1 21 SER HA . . 3.530 2.359 2.000 2.779 . 0 0 "[ . 1 . 2]" 2
164 1 14 GLN QG 1 21 SER HA . . 4.580 3.388 2.816 4.109 . 0 0 "[ . 1 . 2]" 2
165 1 13 TYR HA 1 28 LEU MD1 . . 4.740 3.594 2.765 4.160 . 0 0 "[ . 1 . 2]" 2
166 1 32 TRP HA 1 32 TRP HE3 . . 4.530 4.450 4.327 4.530 0.000 8 0 "[ . 1 . 2]" 2
167 1 29 THR HA 1 32 TRP HE3 . . 5.140 5.095 4.971 5.140 0.000 8 0 "[ . 1 . 2]" 2
168 1 28 LEU MD2 1 32 TRP HE3 . . 5.430 5.345 5.208 5.423 . 0 0 "[ . 1 . 2]" 2
169 1 17 GLU H 1 17 GLU HG2 . . 4.610 3.238 1.921 4.562 . 0 0 "[ . 1 . 2]" 2
170 1 10 GLU HA 1 11 LYS QB . . 5.040 4.316 4.154 4.498 . 0 0 "[ . 1 . 2]" 2
171 1 37 ARG HA 1 37 ARG QG . . 3.880 2.855 2.161 3.344 . 0 0 "[ . 1 . 2]" 2
172 1 33 ILE H 1 33 ILE MD . . 4.440 3.155 1.924 3.617 . 0 0 "[ . 1 . 2]" 2
173 1 30 GLN HA 1 33 ILE MD . . 3.630 2.392 1.943 3.527 . 0 0 "[ . 1 . 2]" 2
174 1 33 ILE HB 1 33 ILE MD . . 3.560 2.532 2.089 3.230 . 0 0 "[ . 1 . 2]" 2
175 1 20 LYS H 1 20 LYS HB3 . . 3.940 3.380 2.483 3.845 . 0 0 "[ . 1 . 2]" 2
176 1 20 LYS HB3 1 22 PHE QE . . 4.460 2.635 2.002 4.452 . 0 0 "[ . 1 . 2]" 2
177 1 20 LYS HB2 1 22 PHE HZ . . 4.830 3.719 2.832 4.627 . 0 0 "[ . 1 . 2]" 2
178 1 14 GLN HA 1 14 GLN QG . . 3.930 2.511 2.417 2.790 . 0 0 "[ . 1 . 2]" 2
179 1 14 GLN QG 1 19 GLY HA3 . . 4.840 4.660 4.203 4.837 . 0 0 "[ . 1 . 2]" 2
180 1 30 GLN HA 1 30 GLN HG2 . . 4.250 2.977 2.202 4.244 . 0 0 "[ . 1 . 2]" 2
181 1 13 TYR H 1 13 TYR QE . . 5.100 4.930 4.558 5.101 0.001 18 0 "[ . 1 . 2]" 2
182 1 13 TYR QE 1 25 SER HB3 . . 4.680 3.198 2.070 4.541 . 0 0 "[ . 1 . 2]" 2
183 1 18 CYS HB2 1 35 HIS HE1 . . 3.910 3.602 3.169 3.904 . 0 0 "[ . 1 . 2]" 2
184 1 12 PRO HG2 1 13 TYR QE . . 4.740 3.165 2.251 3.762 . 0 0 "[ . 1 . 2]" 2
185 1 12 PRO HG3 1 13 TYR QE . . 5.430 3.977 3.437 4.775 . 0 0 "[ . 1 . 2]" 2
186 1 13 TYR QE 1 28 LEU MD2 . . 4.910 4.476 3.454 4.832 . 0 0 "[ . 1 . 2]" 2
187 1 26 TYR QE 1 30 GLN HG2 . . 4.580 3.760 2.530 4.564 . 0 0 "[ . 1 . 2]" 2
188 1 26 TYR QE 1 30 GLN HG3 . . 4.580 3.733 2.329 4.560 . 0 0 "[ . 1 . 2]" 2
189 1 20 LYS QD 1 31 HIS HE1 . . 4.050 3.353 2.012 4.047 . 0 0 "[ . 1 . 2]" 2
190 1 18 CYS HB3 1 19 GLY H . . 5.010 3.850 3.769 3.978 . 0 0 "[ . 1 . 2]" 2
191 1 18 CYS HB2 1 19 GLY H . . 5.010 3.565 3.190 3.816 . 0 0 "[ . 1 . 2]" 2
192 1 18 CYS HB3 1 35 HIS HE1 . . 3.910 2.128 2.001 2.344 . 0 0 "[ . 1 . 2]" 2
193 1 12 PRO HB2 1 13 TYR H . . 4.550 3.698 3.578 3.962 . 0 0 "[ . 1 . 2]" 2
194 1 15 CYS H 1 15 CYS HB3 . . 3.650 2.553 2.230 2.845 . 0 0 "[ . 1 . 2]" 2
195 1 15 CYS H 1 15 CYS HB2 . . 3.650 2.540 2.269 2.956 . 0 0 "[ . 1 . 2]" 2
196 1 15 CYS HB3 1 31 HIS HD2 . . 4.110 3.857 3.325 4.107 . 0 0 "[ . 1 . 2]" 2
197 1 15 CYS HB2 1 31 HIS HD2 . . 4.110 2.832 2.351 3.174 . 0 0 "[ . 1 . 2]" 2
198 1 14 GLN HA 1 15 CYS HB3 . . 4.810 4.605 4.398 4.798 . 0 0 "[ . 1 . 2]" 2
199 1 14 GLN HA 1 15 CYS HB2 . . 4.810 4.576 4.392 4.804 . 0 0 "[ . 1 . 2]" 2
200 1 15 CYS HB3 1 28 LEU MD1 . . 4.280 3.605 3.121 4.007 . 0 0 "[ . 1 . 2]" 2
201 1 15 CYS HB2 1 28 LEU MD1 . . 4.280 2.303 1.984 2.787 . 0 0 "[ . 1 . 2]" 2
202 1 27 ARG QB 1 28 LEU H . . 4.440 2.503 2.067 2.933 . 0 0 "[ . 1 . 2]" 2
203 1 28 LEU MD1 1 32 TRP HZ2 . . 5.160 3.932 3.445 4.622 . 0 0 "[ . 1 . 2]" 2
204 1 28 LEU MD2 1 32 TRP HZ2 . . 5.330 3.256 3.052 3.486 . 0 0 "[ . 1 . 2]" 2
205 1 39 LYS HA 1 40 PRO HD2 . . 3.570 2.289 2.000 2.434 . 0 0 "[ . 1 . 2]" 2
206 1 39 LYS HA 1 40 PRO HD3 . . 3.570 2.299 2.259 2.787 . 0 0 "[ . 1 . 2]" 2
207 1 32 TRP H 1 32 TRP HB2 . . 3.790 2.290 2.186 2.379 . 0 0 "[ . 1 . 2]" 2
208 1 20 LYS H 1 20 LYS QD . . 4.740 4.334 2.882 4.730 . 0 0 "[ . 1 . 2]" 2
209 1 32 TRP HB2 1 33 ILE H . . 4.530 2.920 2.648 3.309 . 0 0 "[ . 1 . 2]" 2
210 1 29 THR HA 1 32 TRP HB2 . . 4.140 2.330 2.043 2.537 . 0 0 "[ . 1 . 2]" 2
211 1 11 LYS HA 1 12 PRO HD2 . . 3.260 2.311 2.253 2.503 . 0 0 "[ . 1 . 2]" 2
212 1 11 LYS HA 1 12 PRO HD3 . . 3.260 2.276 2.260 2.347 . 0 0 "[ . 1 . 2]" 2
213 1 11 LYS QB 1 12 PRO HD2 . . 4.140 2.256 2.004 2.499 . 0 0 "[ . 1 . 2]" 2
214 1 11 LYS QB 1 12 PRO HD3 . . 4.140 3.564 3.375 3.744 . 0 0 "[ . 1 . 2]" 2
215 1 27 ARG H 1 27 ARG HG3 . . 4.900 3.856 2.598 4.554 . 0 0 "[ . 1 . 2]" 2
216 1 27 ARG H 1 27 ARG HG2 . . 4.900 3.664 2.086 4.632 . 0 0 "[ . 1 . 2]" 2
217 1 28 LEU HA 1 31 HIS HB2 . . 4.490 4.256 4.008 4.474 . 0 0 "[ . 1 . 2]" 2
218 1 12 PRO HG3 1 13 TYR QD . . 5.010 3.974 3.451 4.831 . 0 0 "[ . 1 . 2]" 2
219 1 11 LYS HA 1 12 PRO HG2 . . 5.100 4.441 4.395 4.598 . 0 0 "[ . 1 . 2]" 2
220 1 12 PRO HG2 1 13 TYR HA . . 5.500 4.763 4.503 4.965 . 0 0 "[ . 1 . 2]" 2
221 1 11 LYS HA 1 12 PRO HG3 . . 4.800 4.424 4.392 4.538 . 0 0 "[ . 1 . 2]" 2
222 1 13 TYR H 1 13 TYR QD . . 4.010 3.099 2.321 3.518 . 0 0 "[ . 1 . 2]" 2
223 1 34 THR HB 1 35 HIS H . . 4.900 3.827 3.485 4.122 . 0 0 "[ . 1 . 2]" 2
224 1 13 TYR HA 1 13 TYR QD . . 3.800 2.733 2.182 3.149 . 0 0 "[ . 1 . 2]" 2
225 1 26 TYR HA 1 26 TYR QD . . 3.780 2.900 2.440 3.202 . 0 0 "[ . 1 . 2]" 2
226 1 13 TYR QD 1 25 SER HB2 . . 5.010 4.239 3.391 5.008 . 0 0 "[ . 1 . 2]" 2
227 1 12 PRO HG2 1 13 TYR QD . . 4.030 2.429 1.997 3.377 . 0 0 "[ . 1 . 2]" 2
228 1 13 TYR QD 1 28 LEU MD2 . . 3.870 2.932 2.057 3.628 . 0 0 "[ . 1 . 2]" 2
229 1 14 GLN H 1 28 LEU MD2 . . 4.570 4.056 3.436 4.503 . 0 0 "[ . 1 . 2]" 2
230 1 13 TYR HA 1 28 LEU MD2 . . 4.020 3.365 2.788 3.927 . 0 0 "[ . 1 . 2]" 2
231 1 28 LEU HA 1 28 LEU MD2 . . 4.290 3.902 3.851 3.947 . 0 0 "[ . 1 . 2]" 2
232 1 13 TYR QB 1 28 LEU MD2 . . 3.560 2.922 1.921 3.536 . 0 0 "[ . 1 . 2]" 2
233 1 29 THR H 1 29 THR HB . . 3.700 2.840 2.457 3.624 . 0 0 "[ . 1 . 2]" 2
234 1 27 ARG HA 1 27 ARG HG3 . . 4.160 3.125 2.188 3.782 . 0 0 "[ . 1 . 2]" 2
235 1 27 ARG HA 1 27 ARG HG2 . . 4.160 3.142 2.226 3.818 . 0 0 "[ . 1 . 2]" 2
236 1 10 GLU H 1 10 GLU QG . . 4.840 3.003 1.908 4.083 . 0 0 "[ . 1 . 2]" 2
237 1 11 LYS QB 1 12 PRO QD . . 3.530 2.232 1.989 2.464 . 0 0 "[ . 1 . 2]" 2
238 1 11 LYS QG 1 12 PRO QD . . 4.820 3.116 2.349 3.761 . 0 0 "[ . 1 . 2]" 2
239 1 12 PRO QB 1 13 TYR QD . . 5.000 3.361 2.058 4.143 . 0 0 "[ . 1 . 2]" 2
240 1 12 PRO QD 1 13 TYR H . . 4.270 2.731 2.650 2.944 . 0 0 "[ . 1 . 2]" 2
241 1 12 PRO QD 1 13 TYR QD . . 4.800 3.624 2.553 3.970 . 0 0 "[ . 1 . 2]" 2
242 1 13 TYR QB 1 22 PHE QB . . 4.150 3.335 2.623 4.122 . 0 0 "[ . 1 . 2]" 2
243 1 13 TYR QB 1 28 LEU QB . . 4.150 2.880 2.427 3.688 . 0 0 "[ . 1 . 2]" 2
244 1 13 TYR QD 1 24 GLY QA . . 4.500 3.881 2.551 4.489 . 0 0 "[ . 1 . 2]" 2
245 1 13 TYR QE 1 24 GLY QA . . 4.540 3.849 2.422 4.498 . 0 0 "[ . 1 . 2]" 2
246 1 13 TYR QE 1 25 SER QB . . 4.000 2.651 2.021 3.945 . 0 0 "[ . 1 . 2]" 2
247 1 14 GLN HA 1 15 CYS QB . . 4.230 4.083 4.066 4.100 . 0 0 "[ . 1 . 2]" 2
248 1 14 GLN QB 1 21 SER QB . . 4.480 3.642 2.525 4.480 . 0 0 "[ . 1 . 2]" 2
249 1 14 GLN QG 1 19 GLY QA . . 3.960 3.253 2.950 3.377 . 0 0 "[ . 1 . 2]" 2
250 1 14 GLN QE 1 19 GLY QA . . 4.520 3.332 2.003 4.441 . 0 0 "[ . 1 . 2]" 2
251 1 15 CYS QB 1 18 CYS H . . 4.250 3.596 3.089 3.846 . 0 0 "[ . 1 . 2]" 2
252 1 15 CYS QB 1 19 GLY H . . 3.890 2.867 2.239 3.116 . 0 0 "[ . 1 . 2]" 2
253 1 15 CYS QB 1 20 LYS H . . 3.570 2.119 1.890 2.500 . 0 0 "[ . 1 . 2]" 2
254 1 15 CYS QB 1 22 PHE QD . . 5.090 3.778 2.827 4.358 . 0 0 "[ . 1 . 2]" 2
255 1 15 CYS QB 1 22 PHE QE . . 3.880 2.777 2.140 3.575 . 0 0 "[ . 1 . 2]" 2
256 1 15 CYS QB 1 28 LEU MD1 . . 3.590 2.276 1.965 2.736 . 0 0 "[ . 1 . 2]" 2
257 1 15 CYS QB 1 31 HIS HD2 . . 3.410 2.761 2.306 3.073 . 0 0 "[ . 1 . 2]" 2
258 1 17 GLU H 1 17 GLU QG . . 3.880 2.962 1.907 3.877 . 0 0 "[ . 1 . 2]" 2
259 1 17 GLU HA 1 17 GLU QG . . 3.720 2.611 2.155 3.089 . 0 0 "[ . 1 . 2]" 2
260 1 17 GLU QB 1 18 CYS H . . 3.570 2.486 2.146 2.948 . 0 0 "[ . 1 . 2]" 2
261 1 18 CYS H 1 18 CYS QB . . 3.670 2.941 2.811 3.099 . 0 0 "[ . 1 . 2]" 2
262 1 18 CYS QB 1 19 GLY H . . 4.380 3.281 3.045 3.397 . 0 0 "[ . 1 . 2]" 2
263 1 18 CYS QB 1 35 HIS HE1 . . 3.300 2.113 1.982 2.325 . 0 0 "[ . 1 . 2]" 2
264 1 20 LYS H 1 20 LYS QB . . 3.320 2.552 2.310 3.223 . 0 0 "[ . 1 . 2]" 2
265 1 20 LYS H 1 20 LYS QG . . 4.550 3.560 2.175 4.333 . 0 0 "[ . 1 . 2]" 2
266 1 20 LYS HA 1 20 LYS QG . . 3.490 2.421 2.189 3.335 . 0 0 "[ . 1 . 2]" 2
267 1 20 LYS QB 1 21 SER H . . 3.830 3.079 2.298 3.790 . 0 0 "[ . 1 . 2]" 2
268 1 20 LYS QB 1 22 PHE QE . . 3.880 2.352 1.784 3.072 . 0 0 "[ . 1 . 2]" 2
269 1 20 LYS QB 1 22 PHE HZ . . 4.130 2.895 2.234 3.538 . 0 0 "[ . 1 . 2]" 2
270 1 20 LYS QG 1 21 SER H . . 4.300 3.363 1.824 4.301 0.001 19 0 "[ . 1 . 2]" 2
271 1 20 LYS QG 1 22 PHE HZ . . 4.640 3.543 1.993 4.613 . 0 0 "[ . 1 . 2]" 2
272 1 22 PHE H 1 22 PHE QB . . 3.620 2.754 2.546 3.031 . 0 0 "[ . 1 . 2]" 2
273 1 22 PHE QB 1 24 GLY H . . 3.940 3.168 2.711 3.873 . 0 0 "[ . 1 . 2]" 2
274 1 22 PHE QB 1 27 ARG QB . . 3.770 2.444 1.879 3.019 . 0 0 "[ . 1 . 2]" 2
275 1 22 PHE QB 1 28 LEU QB . . 4.390 3.026 2.660 3.413 . 0 0 "[ . 1 . 2]" 2
276 1 22 PHE QB 1 28 LEU MD1 . . 4.500 2.921 1.963 3.805 . 0 0 "[ . 1 . 2]" 2
277 1 22 PHE QD 1 28 LEU QB . . 4.480 3.444 2.489 4.176 . 0 0 "[ . 1 . 2]" 2
278 1 22 PHE QE 1 31 HIS QB . . 4.440 2.860 2.070 3.614 . 0 0 "[ . 1 . 2]" 2
279 1 22 PHE HZ 1 31 HIS QB . . 4.610 2.944 1.975 3.872 . 0 0 "[ . 1 . 2]" 2
280 1 23 SER QB 1 24 GLY H . . 4.110 3.728 2.382 4.059 . 0 0 "[ . 1 . 2]" 2
281 1 25 SER HA 1 28 LEU QB . . 3.590 2.856 2.400 3.424 . 0 0 "[ . 1 . 2]" 2
282 1 26 TYR QB 1 27 ARG H . . 3.700 2.427 2.136 2.686 . 0 0 "[ . 1 . 2]" 2
283 1 27 ARG H 1 27 ARG QG . . 4.290 3.225 2.066 4.065 . 0 0 "[ . 1 . 2]" 2
284 1 27 ARG HA 1 27 ARG QG . . 3.600 2.583 2.167 2.895 . 0 0 "[ . 1 . 2]" 2
285 1 28 LEU H 1 28 LEU QB . . 3.160 2.218 2.140 2.273 . 0 0 "[ . 1 . 2]" 2
286 1 28 LEU HA 1 31 HIS QB . . 3.610 2.806 2.520 3.028 . 0 0 "[ . 1 . 2]" 2
287 1 28 LEU QB 1 29 THR H . . 3.640 2.163 1.896 2.516 . 0 0 "[ . 1 . 2]" 2
288 1 28 LEU MD1 1 31 HIS QB . . 4.390 3.976 3.058 4.309 . 0 0 "[ . 1 . 2]" 2
289 1 28 LEU MD1 1 32 TRP QB . . 5.340 5.113 4.558 5.327 . 0 0 "[ . 1 . 2]" 2
290 1 28 LEU MD2 1 32 TRP QB . . 4.620 4.551 4.360 4.619 . 0 0 "[ . 1 . 2]" 2
291 1 29 THR HA 1 32 TRP QB . . 3.490 2.313 2.031 2.514 . 0 0 "[ . 1 . 2]" 2
292 1 30 GLN H 1 30 GLN QB . . 3.670 2.385 2.171 2.533 . 0 0 "[ . 1 . 2]" 2
293 1 30 GLN H 1 30 GLN QG . . 3.370 2.368 2.008 2.811 . 0 0 "[ . 1 . 2]" 2
294 1 30 GLN HA 1 30 GLN QG . . 3.600 2.760 2.166 3.497 . 0 0 "[ . 1 . 2]" 2
295 1 30 GLN QB 1 31 HIS H . . 4.000 2.805 2.307 3.603 . 0 0 "[ . 1 . 2]" 2
296 1 31 HIS H 1 31 HIS QB . . 3.130 2.166 2.142 2.197 . 0 0 "[ . 1 . 2]" 2
297 1 31 HIS QB 1 32 TRP H . . 4.250 2.681 2.437 3.085 . 0 0 "[ . 1 . 2]" 2
298 1 32 TRP H 1 32 TRP QB . . 3.300 2.264 2.165 2.347 . 0 0 "[ . 1 . 2]" 2
299 1 32 TRP HA 1 35 HIS QB . . 4.670 3.685 3.184 4.286 . 0 0 "[ . 1 . 2]" 2
300 1 32 TRP QB 1 32 TRP HE3 . . 3.670 2.388 2.378 2.400 . 0 0 "[ . 1 . 2]" 2
301 1 32 TRP QB 1 33 ILE H . . 3.830 2.774 2.505 3.135 . 0 0 "[ . 1 . 2]" 2
302 1 33 ILE H 1 33 ILE QG . . 3.350 2.117 1.890 2.960 . 0 0 "[ . 1 . 2]" 2
303 1 33 ILE HA 1 33 ILE QG . . 3.550 2.494 2.203 3.011 . 0 0 "[ . 1 . 2]" 2
304 1 33 ILE QG 1 34 THR H . . 4.970 4.089 3.884 4.473 . 0 0 "[ . 1 . 2]" 2
305 1 35 HIS H 1 35 HIS QB . . 3.410 2.499 2.350 2.666 . 0 0 "[ . 1 . 2]" 2
306 1 39 LYS HA 1 40 PRO QD . . 3.130 2.034 1.958 2.111 . 0 0 "[ . 1 . 2]" 2
307 1 39 LYS QB 1 40 PRO QD . . 4.540 2.337 1.971 3.777 . 0 0 "[ . 1 . 2]" 2
stop_
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