NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507476 |
2emp   |
10305 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2emp
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 15
_Distance_constraint_stats_list.Viol_total 0.339
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0011
_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 0.010 0.004 17 0 "[ . 1 . 2]"
1 31 HIS 0.008 0.004 17 0 "[ . 1 . 2]"
1 35 HIS 0.006 0.002 6 0 "[ . 1 . 2]"
2 1 ZN 0.009 0.002 17 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 2.323 2.190 2.390 . 15 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.314 2.188 2.392 0.002 17 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.071 1.966 2.101 0.001 17 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.081 1.979 2.102 0.002 6 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.389 3.271 3.501 . 0 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.395 3.258 3.499 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.761 3.583 3.946 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.575 3.329 3.720 0.000 19 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.594 3.372 3.713 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.381 3.316 3.643 0.004 17 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.581 3.343 3.721 0.001 2 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.574 3.464 3.601 0.001 13 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 480
_Distance_constraint_stats_list.Viol_count 107
_Distance_constraint_stats_list.Viol_total 35.520
_Distance_constraint_stats_list.Viol_max 0.097
_Distance_constraint_stats_list.Viol_rms 0.0029
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0166
_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 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 VAL 0.173 0.038 19 0 "[ . 1 . 2]"
1 11 LYS 1.001 0.079 19 0 "[ . 1 . 2]"
1 12 PRO 1.153 0.079 19 0 "[ . 1 . 2]"
1 13 TYR 0.026 0.010 17 0 "[ . 1 . 2]"
1 14 MET 0.002 0.001 2 0 "[ . 1 . 2]"
1 15 CYS 0.013 0.012 17 0 "[ . 1 . 2]"
1 16 ASN 0.097 0.097 15 0 "[ . 1 . 2]"
1 17 GLU 0.099 0.097 15 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.002 0.002 17 0 "[ . 1 . 2]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ALA 0.004 0.002 5 0 "[ . 1 . 2]"
1 22 PHE 0.019 0.008 7 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 20 0 "[ . 1 . 2]"
1 24 VAL 0.007 0.003 17 0 "[ . 1 . 2]"
1 25 TYR 0.002 0.001 9 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 0.016 0.005 18 0 "[ . 1 . 2]"
1 28 LEU 0.024 0.010 17 0 "[ . 1 . 2]"
1 29 THR 0.100 0.053 9 0 "[ . 1 . 2]"
1 30 THR 0.015 0.011 7 0 "[ . 1 . 2]"
1 31 HIS 0.025 0.012 17 0 "[ . 1 . 2]"
1 32 GLN 0.012 0.008 14 0 "[ . 1 . 2]"
1 33 VAL 0.001 0.001 2 0 "[ . 1 . 2]"
1 34 ILE 0.184 0.027 19 0 "[ . 1 . 2]"
1 35 HIS 0.161 0.025 6 0 "[ . 1 . 2]"
1 36 THR 0.081 0.023 17 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 0.057 0.057 18 0 "[ . 1 . 2]"
1 40 PRO 0.057 0.057 18 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 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 28 LEU H 1 28 LEU HG . . 4.490 4.295 4.127 4.390 . 0 0 "[ . 1 . 2]" 2
2 1 27 SER HB3 1 28 LEU H . . 4.220 3.407 2.532 3.938 . 0 0 "[ . 1 . 2]" 2
3 1 27 SER HB2 1 28 LEU H . . 4.220 3.167 2.623 3.954 . 0 0 "[ . 1 . 2]" 2
4 1 22 PHE HB3 1 28 LEU H . . 4.680 4.052 3.666 4.432 . 0 0 "[ . 1 . 2]" 2
5 1 25 TYR HA 1 28 LEU H . . 4.010 3.641 3.349 3.915 . 0 0 "[ . 1 . 2]" 2
6 1 22 PHE HB2 1 28 LEU H . . 4.560 3.609 3.190 3.980 . 0 0 "[ . 1 . 2]" 2
7 1 28 LEU H 1 28 LEU HB3 . . 3.260 2.286 2.170 2.369 . 0 0 "[ . 1 . 2]" 2
8 1 28 LEU H 1 28 LEU HB2 . . 3.430 2.780 2.647 2.990 . 0 0 "[ . 1 . 2]" 2
9 1 27 SER H 1 28 LEU H . . 3.210 2.781 2.517 2.972 . 0 0 "[ . 1 . 2]" 2
10 1 20 LYS HG3 1 21 ALA H . . 4.680 3.557 2.211 4.671 . 0 0 "[ . 1 . 2]" 2
11 1 21 ALA H 1 21 ALA MB . . 3.090 2.418 2.151 2.678 . 0 0 "[ . 1 . 2]" 2
12 1 39 LYS H 1 39 LYS QG . . 4.470 2.878 1.885 4.066 . 0 0 "[ . 1 . 2]" 2
13 1 13 TYR HB3 1 14 MET H . . 4.130 3.815 3.454 4.092 . 0 0 "[ . 1 . 2]" 2
14 1 13 TYR HB2 1 14 MET H . . 4.510 4.299 4.080 4.478 . 0 0 "[ . 1 . 2]" 2
15 1 14 MET H 1 14 MET QG . . 4.260 3.410 1.965 4.178 . 0 0 "[ . 1 . 2]" 2
16 1 14 MET H 1 21 ALA MB . . 5.500 5.279 4.881 5.492 . 0 0 "[ . 1 . 2]" 2
17 1 14 MET H 1 28 LEU MD2 . . 4.190 3.159 2.608 3.806 . 0 0 "[ . 1 . 2]" 2
18 1 14 MET H 1 28 LEU MD1 . . 4.650 3.629 3.304 3.934 . 0 0 "[ . 1 . 2]" 2
19 1 14 MET H 1 15 CYS H . . 4.850 4.351 4.060 4.486 . 0 0 "[ . 1 . 2]" 2
20 1 13 TYR H 1 14 MET H . . 4.720 4.261 4.028 4.456 . 0 0 "[ . 1 . 2]" 2
21 1 14 MET H 1 14 MET QB . . 3.230 2.625 2.475 3.044 . 0 0 "[ . 1 . 2]" 2
22 1 17 GLU H 1 18 CYS H . . 3.260 2.607 1.800 3.038 . 0 0 "[ . 1 . 2]" 2
23 1 16 ASN HA 1 18 CYS H . . 4.830 4.317 3.849 4.554 . 0 0 "[ . 1 . 2]" 2
24 1 15 CYS HB3 1 18 CYS H . . 4.200 3.747 3.352 3.974 . 0 0 "[ . 1 . 2]" 2
25 1 18 CYS H 1 18 CYS HB3 . . 3.710 3.030 2.849 3.202 . 0 0 "[ . 1 . 2]" 2
26 1 17 GLU QB 1 18 CYS H . . 3.300 2.500 2.250 2.800 . 0 0 "[ . 1 . 2]" 2
27 1 32 GLN H 1 34 ILE H . . 5.440 4.584 4.390 4.806 . 0 0 "[ . 1 . 2]" 2
28 1 31 HIS HD2 1 32 GLN H . . 3.680 3.076 2.787 3.520 . 0 0 "[ . 1 . 2]" 2
29 1 31 HIS HB3 1 32 GLN H . . 3.540 2.650 2.489 2.748 . 0 0 "[ . 1 . 2]" 2
30 1 31 HIS HB2 1 32 GLN H . . 4.080 3.978 3.864 4.042 . 0 0 "[ . 1 . 2]" 2
31 1 32 GLN H 1 32 GLN QG . . 3.310 2.467 2.251 2.669 . 0 0 "[ . 1 . 2]" 2
32 1 32 GLN H 1 32 GLN HB2 . . 3.310 2.370 2.260 2.519 . 0 0 "[ . 1 . 2]" 2
33 1 28 LEU HG 1 32 GLN H . . 5.030 4.533 4.082 4.865 . 0 0 "[ . 1 . 2]" 2
34 1 28 LEU MD1 1 32 GLN H . . 4.280 3.782 3.489 4.096 . 0 0 "[ . 1 . 2]" 2
35 1 15 CYS H 1 19 GLY H . . 5.050 4.657 4.400 4.984 . 0 0 "[ . 1 . 2]" 2
36 1 17 GLU H 1 19 GLY H . . 4.220 3.904 3.019 4.222 0.002 17 0 "[ . 1 . 2]" 2
37 1 18 CYS H 1 19 GLY H . . 2.910 2.058 1.907 2.172 . 0 0 "[ . 1 . 2]" 2
38 1 15 CYS HB3 1 19 GLY H . . 3.900 2.937 2.579 3.127 . 0 0 "[ . 1 . 2]" 2
39 1 16 ASN HA 1 19 GLY H . . 4.610 4.242 3.943 4.609 . 0 0 "[ . 1 . 2]" 2
40 1 18 CYS HB3 1 19 GLY H . . 4.190 3.843 3.750 3.935 . 0 0 "[ . 1 . 2]" 2
41 1 17 GLU QB 1 19 GLY H . . 4.520 4.273 4.093 4.481 . 0 0 "[ . 1 . 2]" 2
42 1 19 GLY H 1 20 LYS H . . 3.840 2.259 1.842 2.790 . 0 0 "[ . 1 . 2]" 2
43 1 20 LYS H 1 20 LYS HB2 . . 3.790 2.577 2.291 3.042 . 0 0 "[ . 1 . 2]" 2
44 1 20 LYS H 1 20 LYS HB3 . . 3.790 3.185 2.747 3.683 . 0 0 "[ . 1 . 2]" 2
45 1 20 LYS H 1 20 LYS HG2 . . 4.910 4.558 4.072 4.770 . 0 0 "[ . 1 . 2]" 2
46 1 28 LEU H 1 29 THR H . . 3.250 2.635 2.376 2.823 . 0 0 "[ . 1 . 2]" 2
47 1 29 THR H 1 29 THR HB . . 3.660 3.502 2.421 3.633 . 0 0 "[ . 1 . 2]" 2
48 1 29 THR H 1 31 HIS HB3 . . 5.500 5.061 4.786 5.423 . 0 0 "[ . 1 . 2]" 2
49 1 28 LEU HB3 1 29 THR H . . 3.440 2.625 2.473 2.885 . 0 0 "[ . 1 . 2]" 2
50 1 29 THR H 1 29 THR MG . . 3.410 2.222 2.042 2.531 . 0 0 "[ . 1 . 2]" 2
51 1 28 LEU HG 1 29 THR H . . 4.220 3.305 3.078 3.637 . 0 0 "[ . 1 . 2]" 2
52 1 28 LEU HB2 1 29 THR H . . 4.170 3.970 3.874 4.135 . 0 0 "[ . 1 . 2]" 2
53 1 31 HIS H 1 32 GLN H . . 3.430 2.462 2.306 2.626 . 0 0 "[ . 1 . 2]" 2
54 1 29 THR H 1 31 HIS H . . 4.870 3.968 3.763 4.147 . 0 0 "[ . 1 . 2]" 2
55 1 30 THR H 1 31 HIS H . . 3.420 2.635 2.353 2.813 . 0 0 "[ . 1 . 2]" 2
56 1 31 HIS H 1 31 HIS HD2 . . 5.000 4.505 4.341 4.715 . 0 0 "[ . 1 . 2]" 2
57 1 31 HIS H 1 33 VAL H . . 5.160 3.791 3.658 3.889 . 0 0 "[ . 1 . 2]" 2
58 1 30 THR HB 1 31 HIS H . . 3.940 3.137 2.709 3.943 0.003 15 0 "[ . 1 . 2]" 2
59 1 31 HIS H 1 31 HIS HB3 . . 3.050 2.230 2.197 2.303 . 0 0 "[ . 1 . 2]" 2
60 1 31 HIS H 1 31 HIS HB2 . . 3.250 3.042 2.946 3.148 . 0 0 "[ . 1 . 2]" 2
61 1 30 THR MG 1 31 HIS H . . 4.190 3.519 2.205 4.052 . 0 0 "[ . 1 . 2]" 2
62 1 28 LEU MD1 1 31 HIS H . . 4.950 4.656 4.383 4.822 . 0 0 "[ . 1 . 2]" 2
63 1 24 VAL MG1 1 26 SER H . . 5.020 2.092 1.882 2.473 . 0 0 "[ . 1 . 2]" 2
64 1 13 TYR QD 1 25 TYR H . . 5.000 4.034 3.492 4.338 . 0 0 "[ . 1 . 2]" 2
65 1 25 TYR H 1 25 TYR QD . . 5.130 4.164 4.064 4.200 . 0 0 "[ . 1 . 2]" 2
66 1 24 VAL MG1 1 25 TYR H . . 4.790 2.187 1.881 2.815 . 0 0 "[ . 1 . 2]" 2
67 1 15 CYS HA 1 32 GLN HE22 . . 5.020 4.412 3.106 4.991 . 0 0 "[ . 1 . 2]" 2
68 1 28 LEU HG 1 32 GLN HE22 . . 5.200 4.134 3.011 5.169 . 0 0 "[ . 1 . 2]" 2
69 1 28 LEU MD2 1 32 GLN HE22 . . 4.780 3.775 2.639 4.745 . 0 0 "[ . 1 . 2]" 2
70 1 15 CYS HA 1 32 GLN HE21 . . 5.020 3.345 2.596 4.371 . 0 0 "[ . 1 . 2]" 2
71 1 28 LEU HG 1 32 GLN HE21 . . 5.200 3.586 1.917 4.741 . 0 0 "[ . 1 . 2]" 2
72 1 13 TYR QE 1 25 TYR H . . 4.510 3.313 2.837 3.688 . 0 0 "[ . 1 . 2]" 2
73 1 24 VAL HA 1 25 TYR H . . 3.460 2.232 2.141 2.328 . 0 0 "[ . 1 . 2]" 2
74 1 25 TYR H 1 25 TYR HB2 . . 3.800 2.554 2.201 2.805 . 0 0 "[ . 1 . 2]" 2
75 1 25 TYR H 1 25 TYR HB3 . . 3.800 2.538 2.325 2.916 . 0 0 "[ . 1 . 2]" 2
76 1 36 THR H 1 37 GLY H . . 4.120 3.292 2.052 4.095 . 0 0 "[ . 1 . 2]" 2
77 1 36 THR H 1 36 THR HB . . 4.130 3.453 2.921 3.810 . 0 0 "[ . 1 . 2]" 2
78 1 35 HIS HB3 1 36 THR H . . 4.610 4.004 3.726 4.471 . 0 0 "[ . 1 . 2]" 2
79 1 35 HIS HB2 1 36 THR H . . 4.270 3.111 2.767 3.877 . 0 0 "[ . 1 . 2]" 2
80 1 36 THR H 1 36 THR MG . . 3.800 2.322 1.918 2.893 . 0 0 "[ . 1 . 2]" 2
81 1 33 VAL HA 1 36 THR H . . 4.520 3.220 2.864 3.746 . 0 0 "[ . 1 . 2]" 2
82 1 37 GLY QA 1 38 GLU H . . 3.500 2.410 2.115 2.798 . 0 0 "[ . 1 . 2]" 2
83 1 16 ASN H 1 17 GLU H . . 4.330 2.343 1.984 3.134 . 0 0 "[ . 1 . 2]" 2
84 1 15 CYS HA 1 17 GLU H . . 4.400 3.863 3.588 4.085 . 0 0 "[ . 1 . 2]" 2
85 1 15 CYS HB3 1 17 GLU H . . 4.790 4.312 3.546 4.748 . 0 0 "[ . 1 . 2]" 2
86 1 16 ASN QB 1 17 GLU H . . 3.940 3.230 2.769 4.037 0.097 15 0 "[ . 1 . 2]" 2
87 1 17 GLU H 1 17 GLU HG3 . . 4.350 3.680 2.419 4.240 . 0 0 "[ . 1 . 2]" 2
88 1 17 GLU H 1 17 GLU QB . . 3.030 2.432 2.201 2.673 . 0 0 "[ . 1 . 2]" 2
89 1 37 GLY H 1 38 GLU H . . 4.780 3.263 1.860 4.427 . 0 0 "[ . 1 . 2]" 2
90 1 9 GLY QA 1 10 VAL H . . 3.360 2.312 2.109 2.738 . 0 0 "[ . 1 . 2]" 2
91 1 10 VAL H 1 10 VAL HB . . 3.730 3.082 2.446 3.634 . 0 0 "[ . 1 . 2]" 2
92 1 10 VAL H 1 10 VAL MG1 . . 4.550 2.530 1.876 3.856 . 0 0 "[ . 1 . 2]" 2
93 1 10 VAL H 1 10 VAL MG2 . . 4.550 3.597 2.009 4.066 . 0 0 "[ . 1 . 2]" 2
94 1 26 SER H 1 27 SER H . . 4.630 2.744 2.601 2.883 . 0 0 "[ . 1 . 2]" 2
95 1 27 SER H 1 29 THR H . . 4.520 4.374 4.218 4.504 . 0 0 "[ . 1 . 2]" 2
96 1 24 VAL HB 1 27 SER H . . 4.070 2.486 2.117 2.729 . 0 0 "[ . 1 . 2]" 2
97 1 27 SER H 1 28 LEU HB3 . . 5.100 4.785 4.426 4.971 . 0 0 "[ . 1 . 2]" 2
98 1 24 VAL MG2 1 27 SER H . . 4.160 4.052 3.754 4.163 0.003 17 0 "[ . 1 . 2]" 2
99 1 13 TYR H 1 22 PHE H . . 4.450 4.328 4.081 4.451 0.001 17 0 "[ . 1 . 2]" 2
100 1 13 TYR H 1 13 TYR QD . . 3.640 2.749 2.438 2.912 . 0 0 "[ . 1 . 2]" 2
101 1 13 TYR H 1 13 TYR QE . . 4.630 4.181 3.996 4.501 . 0 0 "[ . 1 . 2]" 2
102 1 11 LYS HA 1 13 TYR H . . 4.680 4.023 3.413 4.428 . 0 0 "[ . 1 . 2]" 2
103 1 12 PRO HD2 1 13 TYR H . . 3.900 2.700 2.649 2.768 . 0 0 "[ . 1 . 2]" 2
104 1 13 TYR H 1 13 TYR HB3 . . 3.800 3.620 3.562 3.680 . 0 0 "[ . 1 . 2]" 2
105 1 13 TYR H 1 13 TYR HB2 . . 3.340 2.694 2.454 2.809 . 0 0 "[ . 1 . 2]" 2
106 1 12 PRO HB2 1 13 TYR H . . 4.380 3.078 2.872 3.412 . 0 0 "[ . 1 . 2]" 2
107 1 12 PRO HB3 1 13 TYR H . . 4.380 3.993 3.874 4.186 . 0 0 "[ . 1 . 2]" 2
108 1 13 TYR H 1 28 LEU MD2 . . 5.370 4.770 4.422 5.105 . 0 0 "[ . 1 . 2]" 2
109 1 34 ILE H 1 34 ILE HB . . 3.640 3.629 3.608 3.667 0.027 19 0 "[ . 1 . 2]" 2
110 1 34 ILE H 1 34 ILE HG12 . . 3.610 2.422 2.291 2.547 . 0 0 "[ . 1 . 2]" 2
111 1 34 ILE H 1 34 ILE HG13 . . 3.670 2.984 2.817 3.309 . 0 0 "[ . 1 . 2]" 2
112 1 30 THR H 1 32 GLN H . . 4.790 4.377 4.017 4.592 . 0 0 "[ . 1 . 2]" 2
113 1 27 SER HA 1 30 THR H . . 3.920 3.596 3.315 3.824 . 0 0 "[ . 1 . 2]" 2
114 1 30 THR H 1 31 HIS HB3 . . 4.900 4.611 4.287 4.816 . 0 0 "[ . 1 . 2]" 2
115 1 30 THR H 1 30 THR MG . . 3.840 3.517 2.378 3.784 . 0 0 "[ . 1 . 2]" 2
116 1 29 THR MG 1 30 THR H . . 4.470 3.645 2.144 4.053 . 0 0 "[ . 1 . 2]" 2
117 1 15 CYS H 1 20 LYS H . . 4.550 2.983 2.586 3.795 . 0 0 "[ . 1 . 2]" 2
118 1 15 CYS H 1 22 PHE QD . . 4.800 3.635 3.128 4.166 . 0 0 "[ . 1 . 2]" 2
119 1 15 CYS H 1 22 PHE QE . . 4.420 2.807 2.127 3.711 . 0 0 "[ . 1 . 2]" 2
120 1 14 MET HA 1 15 CYS H . . 2.880 2.213 2.142 2.356 . 0 0 "[ . 1 . 2]" 2
121 1 14 MET QG 1 15 CYS H . . 4.200 3.413 2.152 4.135 . 0 0 "[ . 1 . 2]" 2
122 1 14 MET QB 1 15 CYS H . . 3.940 3.213 2.507 3.929 . 0 0 "[ . 1 . 2]" 2
123 1 15 CYS H 1 21 ALA MB . . 5.250 4.511 3.573 4.807 . 0 0 "[ . 1 . 2]" 2
124 1 15 CYS H 1 28 LEU MD1 . . 4.070 3.160 2.608 3.678 . 0 0 "[ . 1 . 2]" 2
125 1 35 HIS H 1 36 THR H . . 3.360 2.134 1.928 2.338 . 0 0 "[ . 1 . 2]" 2
126 1 34 ILE H 1 35 HIS H . . 3.410 2.554 2.296 2.768 . 0 0 "[ . 1 . 2]" 2
127 1 35 HIS H 1 35 HIS HD2 . . 4.250 3.670 2.910 4.177 . 0 0 "[ . 1 . 2]" 2
128 1 35 HIS H 1 36 THR HA . . 5.420 4.792 4.603 5.041 . 0 0 "[ . 1 . 2]" 2
129 1 35 HIS H 1 36 THR HB . . 5.500 5.325 4.921 5.523 0.023 17 0 "[ . 1 . 2]" 2
130 1 32 GLN HA 1 35 HIS H . . 4.140 3.433 2.986 3.755 . 0 0 "[ . 1 . 2]" 2
131 1 35 HIS H 1 35 HIS HB3 . . 3.820 3.688 3.578 3.765 . 0 0 "[ . 1 . 2]" 2
132 1 35 HIS H 1 35 HIS HB2 . . 3.390 2.523 2.319 2.697 . 0 0 "[ . 1 . 2]" 2
133 1 34 ILE HB 1 35 HIS H . . 4.280 4.181 4.030 4.305 0.025 6 0 "[ . 1 . 2]" 2
134 1 35 HIS H 1 36 THR MG . . 4.780 3.499 3.169 3.981 . 0 0 "[ . 1 . 2]" 2
135 1 34 ILE HG12 1 35 HIS H . . 4.420 3.436 3.116 3.767 . 0 0 "[ . 1 . 2]" 2
136 1 34 ILE HG13 1 35 HIS H . . 4.080 2.571 2.216 3.018 . 0 0 "[ . 1 . 2]" 2
137 1 34 ILE MG 1 35 HIS H . . 4.130 3.987 3.905 4.067 . 0 0 "[ . 1 . 2]" 2
138 1 10 VAL HB 1 11 LYS H . . 4.830 4.087 2.834 4.572 . 0 0 "[ . 1 . 2]" 2
139 1 10 VAL HA 1 11 LYS H . . 3.370 2.419 2.146 3.380 0.010 5 0 "[ . 1 . 2]" 2
140 1 11 LYS H 1 11 LYS HG2 . . 5.320 4.119 2.252 4.831 . 0 0 "[ . 1 . 2]" 2
141 1 11 LYS H 1 11 LYS HG3 . . 5.320 3.285 2.341 4.228 . 0 0 "[ . 1 . 2]" 2
142 1 11 LYS H 1 21 ALA MB . . 5.500 4.276 3.256 5.497 . 0 0 "[ . 1 . 2]" 2
143 1 10 VAL MG1 1 11 LYS H . . 5.380 3.427 2.290 4.241 . 0 0 "[ . 1 . 2]" 2
144 1 10 VAL MG2 1 11 LYS H . . 5.380 3.045 1.948 4.317 . 0 0 "[ . 1 . 2]" 2
145 1 24 VAL H 1 27 SER HB3 . . 4.620 3.904 2.919 4.502 . 0 0 "[ . 1 . 2]" 2
146 1 24 VAL H 1 27 SER HB2 . . 4.620 3.237 2.753 4.309 . 0 0 "[ . 1 . 2]" 2
147 1 22 PHE HB3 1 24 VAL H . . 3.550 2.995 2.525 3.506 . 0 0 "[ . 1 . 2]" 2
148 1 22 PHE HB2 1 24 VAL H . . 4.010 3.631 3.104 4.011 0.001 17 0 "[ . 1 . 2]" 2
149 1 24 VAL H 1 24 VAL HB . . 3.650 2.677 2.502 2.856 . 0 0 "[ . 1 . 2]" 2
150 1 24 VAL H 1 24 VAL MG2 . . 3.650 2.474 2.069 2.813 . 0 0 "[ . 1 . 2]" 2
151 1 33 VAL H 1 34 ILE H . . 3.530 2.775 2.692 2.886 . 0 0 "[ . 1 . 2]" 2
152 1 32 GLN HB2 1 33 VAL H . . 4.180 3.193 3.007 3.335 . 0 0 "[ . 1 . 2]" 2
153 1 32 GLN H 1 33 VAL H . . 3.580 2.800 2.731 2.893 . 0 0 "[ . 1 . 2]" 2
154 1 32 GLN QG 1 33 VAL H . . 4.740 4.407 4.275 4.497 . 0 0 "[ . 1 . 2]" 2
155 1 22 PHE H 1 22 PHE QE . . 4.910 4.503 4.154 4.842 . 0 0 "[ . 1 . 2]" 2
156 1 22 PHE H 1 22 PHE QD . . 3.340 2.483 2.086 2.949 . 0 0 "[ . 1 . 2]" 2
157 1 21 ALA HA 1 22 PHE H . . 2.940 2.233 2.157 2.315 . 0 0 "[ . 1 . 2]" 2
158 1 22 PHE H 1 22 PHE HB3 . . 4.050 3.886 3.817 3.941 . 0 0 "[ . 1 . 2]" 2
159 1 13 TYR HB3 1 22 PHE H . . 4.650 4.513 4.295 4.649 . 0 0 "[ . 1 . 2]" 2
160 1 13 TYR HB2 1 22 PHE H . . 4.210 3.264 2.923 3.870 . 0 0 "[ . 1 . 2]" 2
161 1 22 PHE H 1 22 PHE HB2 . . 3.580 2.895 2.747 3.005 . 0 0 "[ . 1 . 2]" 2
162 1 11 LYS QD 1 22 PHE H . . 5.030 3.971 2.864 5.030 . 0 0 "[ . 1 . 2]" 2
163 1 21 ALA MB 1 22 PHE H . . 3.450 2.849 2.621 3.120 . 0 0 "[ . 1 . 2]" 2
164 1 22 PHE H 1 28 LEU MD1 . . 4.780 4.486 3.832 4.782 0.002 17 0 "[ . 1 . 2]" 2
165 1 13 TYR QD 1 25 TYR QE . . 4.550 3.928 3.679 4.260 . 0 0 "[ . 1 . 2]" 2
166 1 25 TYR HA 1 25 TYR QE . . 4.650 4.552 4.407 4.651 0.001 9 0 "[ . 1 . 2]" 2
167 1 25 TYR QE 1 28 LEU MD2 . . 3.740 3.252 2.842 3.600 . 0 0 "[ . 1 . 2]" 2
168 1 25 TYR QE 1 29 THR MG . . 3.810 3.247 2.698 3.808 . 0 0 "[ . 1 . 2]" 2
169 1 18 CYS HA 1 35 HIS HE1 . . 4.750 4.058 3.623 4.462 . 0 0 "[ . 1 . 2]" 2
170 1 18 CYS HB2 1 35 HIS HE1 . . 3.920 3.761 3.329 3.910 . 0 0 "[ . 1 . 2]" 2
171 1 18 CYS HB3 1 35 HIS HE1 . . 3.250 2.150 2.000 2.284 . 0 0 "[ . 1 . 2]" 2
172 1 17 GLU QB 1 35 HIS HE1 . . 4.590 3.148 2.691 4.112 . 0 0 "[ . 1 . 2]" 2
173 1 31 HIS HE1 1 34 ILE HG12 . . 4.640 3.622 3.394 3.913 . 0 0 "[ . 1 . 2]" 2
174 1 31 HIS HE1 1 34 ILE MD . . 3.310 2.235 2.014 2.484 . 0 0 "[ . 1 . 2]" 2
175 1 13 TYR QD 1 14 MET H . . 4.780 4.574 4.355 4.744 . 0 0 "[ . 1 . 2]" 2
176 1 13 TYR QD 1 24 VAL HA . . 4.200 3.766 3.366 4.198 . 0 0 "[ . 1 . 2]" 2
177 1 12 PRO HD2 1 13 TYR QD . . 4.180 3.595 3.238 3.925 . 0 0 "[ . 1 . 2]" 2
178 1 13 TYR QD 1 22 PHE HB2 . . 4.670 3.906 3.535 4.668 . 0 0 "[ . 1 . 2]" 2
179 1 13 TYR QD 1 28 LEU MD2 . . 3.830 2.777 2.346 3.329 . 0 0 "[ . 1 . 2]" 2
180 1 25 TYR QD 1 26 SER HA . . 4.930 3.835 3.421 4.201 . 0 0 "[ . 1 . 2]" 2
181 1 25 TYR QD 1 28 LEU HB3 . . 4.850 3.684 3.266 4.156 . 0 0 "[ . 1 . 2]" 2
182 1 25 TYR QD 1 28 LEU MD2 . . 3.880 3.129 2.338 3.813 . 0 0 "[ . 1 . 2]" 2
183 1 21 ALA HA 1 22 PHE QD . . 3.840 2.995 2.524 3.556 . 0 0 "[ . 1 . 2]" 2
184 1 22 PHE QD 1 27 SER HB3 . . 3.970 2.749 2.226 3.946 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE QD 1 28 LEU HA . . 3.890 3.223 2.669 3.521 . 0 0 "[ . 1 . 2]" 2
186 1 13 TYR HB2 1 22 PHE QD . . 4.190 3.637 3.273 4.152 . 0 0 "[ . 1 . 2]" 2
187 1 14 MET QB 1 22 PHE QD . . 5.500 4.921 4.190 5.203 . 0 0 "[ . 1 . 2]" 2
188 1 21 ALA MB 1 22 PHE QD . . 5.040 4.278 3.887 4.649 . 0 0 "[ . 1 . 2]" 2
189 1 22 PHE QD 1 28 LEU MD1 . . 3.360 2.576 1.986 3.087 . 0 0 "[ . 1 . 2]" 2
190 1 14 MET HA 1 22 PHE QE . . 5.260 3.762 3.326 4.390 . 0 0 "[ . 1 . 2]" 2
191 1 21 ALA HA 1 22 PHE QE . . 5.500 3.930 3.370 4.345 . 0 0 "[ . 1 . 2]" 2
192 1 20 LYS HA 1 22 PHE QE . . 5.300 4.732 4.371 5.121 . 0 0 "[ . 1 . 2]" 2
193 1 15 CYS HB3 1 22 PHE QE . . 4.260 2.965 2.598 3.392 . 0 0 "[ . 1 . 2]" 2
194 1 22 PHE QE 1 31 HIS HB3 . . 4.400 3.312 2.999 3.667 . 0 0 "[ . 1 . 2]" 2
195 1 15 CYS HB2 1 22 PHE QE . . 3.700 2.468 2.047 2.964 . 0 0 "[ . 1 . 2]" 2
196 1 20 LYS HB2 1 22 PHE QE . . 4.190 3.504 2.700 4.167 . 0 0 "[ . 1 . 2]" 2
197 1 20 LYS HB3 1 22 PHE QE . . 4.190 2.603 2.006 3.127 . 0 0 "[ . 1 . 2]" 2
198 1 22 PHE QE 1 28 LEU MD1 . . 3.710 2.612 2.027 3.218 . 0 0 "[ . 1 . 2]" 2
199 1 17 GLU QB 1 18 CYS HA . . 4.780 4.114 4.019 4.239 . 0 0 "[ . 1 . 2]" 2
200 1 22 PHE HZ 1 31 HIS HB2 . . 3.940 3.091 2.543 3.773 . 0 0 "[ . 1 . 2]" 2
201 1 20 LYS HB3 1 22 PHE HZ . . 4.270 2.575 2.019 3.030 . 0 0 "[ . 1 . 2]" 2
202 1 22 PHE HZ 1 31 HIS HB3 . . 4.370 3.073 2.595 3.526 . 0 0 "[ . 1 . 2]" 2
203 1 20 LYS HB2 1 22 PHE HZ . . 4.270 3.285 2.454 4.035 . 0 0 "[ . 1 . 2]" 2
204 1 20 LYS HD3 1 22 PHE HZ . . 4.740 2.876 2.005 4.087 . 0 0 "[ . 1 . 2]" 2
205 1 35 HIS HB2 1 35 HIS HD2 . . 3.540 2.701 2.689 2.770 . 0 0 "[ . 1 . 2]" 2
206 1 32 GLN QG 1 35 HIS HD2 . . 4.010 3.070 2.280 3.842 . 0 0 "[ . 1 . 2]" 2
207 1 32 GLN HB3 1 35 HIS HD2 . . 4.620 4.058 3.348 4.628 0.008 14 0 "[ . 1 . 2]" 2
208 1 17 GLU QB 1 35 HIS HD2 . . 3.920 2.667 2.267 3.676 . 0 0 "[ . 1 . 2]" 2
209 1 31 HIS HD2 1 32 GLN HA . . 3.670 3.174 2.779 3.665 . 0 0 "[ . 1 . 2]" 2
210 1 31 HIS HD2 1 32 GLN HB2 . . 5.250 4.684 4.427 5.128 . 0 0 "[ . 1 . 2]" 2
211 1 31 HIS HD2 1 32 GLN HB3 . . 5.500 5.100 4.780 5.503 0.003 20 0 "[ . 1 . 2]" 2
212 1 14 MET HA 1 22 PHE H . . 4.600 3.179 2.721 3.458 . 0 0 "[ . 1 . 2]" 2
213 1 14 MET HA 1 22 PHE QD . . 4.900 3.002 2.485 3.456 . 0 0 "[ . 1 . 2]" 2
214 1 14 MET HA 1 21 ALA MB . . 4.600 3.438 2.837 3.659 . 0 0 "[ . 1 . 2]" 2
215 1 15 CYS H 1 21 ALA HA . . 4.470 3.338 2.786 3.578 . 0 0 "[ . 1 . 2]" 2
216 1 28 LEU MD1 1 31 HIS HD2 . . 3.370 3.033 2.582 3.360 . 0 0 "[ . 1 . 2]" 2
217 1 14 MET HA 1 28 LEU MD1 . . 4.460 3.396 2.933 3.695 . 0 0 "[ . 1 . 2]" 2
218 1 15 CYS HA 1 28 LEU MD1 . . 3.580 2.554 1.967 3.041 . 0 0 "[ . 1 . 2]" 2
219 1 15 CYS HB3 1 28 LEU MD1 . . 4.060 3.781 3.481 4.061 0.001 15 0 "[ . 1 . 2]" 2
220 1 28 LEU MD1 1 32 GLN HB2 . . 4.530 4.331 3.930 4.509 . 0 0 "[ . 1 . 2]" 2
221 1 14 MET ME 1 21 ALA MB . . 3.800 2.384 1.897 3.099 . 0 0 "[ . 1 . 2]" 2
222 1 11 LYS QD 1 21 ALA MB . . 3.420 2.437 1.924 3.422 0.002 5 0 "[ . 1 . 2]" 2
223 1 24 VAL MG1 1 27 SER H . . 3.790 2.488 1.914 3.191 . 0 0 "[ . 1 . 2]" 2
224 1 24 VAL MG1 1 26 SER HA . . 4.740 4.248 3.946 4.665 . 0 0 "[ . 1 . 2]" 2
225 1 24 VAL MG1 1 26 SER HB2 . . 5.090 2.864 2.033 3.632 . 0 0 "[ . 1 . 2]" 2
226 1 24 VAL MG1 1 26 SER HB3 . . 5.090 3.205 2.060 4.127 . 0 0 "[ . 1 . 2]" 2
227 1 28 LEU H 1 29 THR MG . . 4.670 4.145 3.916 4.386 . 0 0 "[ . 1 . 2]" 2
228 1 25 TYR QD 1 29 THR MG . . 4.020 3.479 2.336 3.996 . 0 0 "[ . 1 . 2]" 2
229 1 28 LEU HB3 1 29 THR MG . . 4.590 3.445 3.068 4.575 . 0 0 "[ . 1 . 2]" 2
230 1 35 HIS HB2 1 36 THR MG . . 4.570 3.508 2.841 4.002 . 0 0 "[ . 1 . 2]" 2
231 1 32 GLN HB2 1 36 THR MG . . 4.670 3.955 3.450 4.617 . 0 0 "[ . 1 . 2]" 2
232 1 30 THR H 1 30 THR HB . . 3.780 2.613 2.267 2.772 . 0 0 "[ . 1 . 2]" 2
233 1 33 VAL MG2 1 34 ILE H . . 4.320 3.952 3.459 4.195 . 0 0 "[ . 1 . 2]" 2
234 1 33 VAL H 1 33 VAL MG2 . . 3.980 2.787 1.880 3.761 . 0 0 "[ . 1 . 2]" 2
235 1 33 VAL HA 1 33 VAL MG2 . . 3.250 2.241 2.078 2.438 . 0 0 "[ . 1 . 2]" 2
236 1 42 GLY HA2 1 43 PRO QD . . 3.530 2.613 1.913 3.468 . 0 0 "[ . 1 . 2]" 2
237 1 33 VAL MG1 1 34 ILE H . . 4.320 2.975 1.870 3.604 . 0 0 "[ . 1 . 2]" 2
238 1 33 VAL H 1 33 VAL MG1 . . 3.980 3.229 2.105 3.768 . 0 0 "[ . 1 . 2]" 2
239 1 10 VAL MG2 1 12 PRO HD3 . . 5.270 3.910 1.981 4.759 . 0 0 "[ . 1 . 2]" 2
240 1 29 THR HB 1 30 THR H . . 4.010 3.680 3.376 3.989 . 0 0 "[ . 1 . 2]" 2
241 1 29 THR HA 1 29 THR HB . . 2.890 2.458 2.396 2.589 . 0 0 "[ . 1 . 2]" 2
242 1 22 PHE HB3 1 27 SER HB3 . . 4.200 2.594 2.002 3.749 . 0 0 "[ . 1 . 2]" 2
243 1 22 PHE HB3 1 27 SER HB2 . . 4.200 2.883 2.301 3.523 . 0 0 "[ . 1 . 2]" 2
244 1 22 PHE HB3 1 28 LEU HA . . 4.520 4.328 4.042 4.521 0.001 2 0 "[ . 1 . 2]" 2
245 1 13 TYR HB2 1 22 PHE HB3 . . 4.710 4.310 3.979 4.667 . 0 0 "[ . 1 . 2]" 2
246 1 22 PHE HB3 1 24 VAL MG2 . . 5.280 4.618 4.245 4.949 . 0 0 "[ . 1 . 2]" 2
247 1 22 PHE HB3 1 28 LEU HB2 . . 5.500 4.294 4.016 4.552 . 0 0 "[ . 1 . 2]" 2
248 1 13 TYR H 1 22 PHE HB2 . . 5.170 5.087 4.730 5.178 0.008 7 0 "[ . 1 . 2]" 2
249 1 22 PHE HB2 1 27 SER HB2 . . 4.660 3.810 3.083 4.653 . 0 0 "[ . 1 . 2]" 2
250 1 22 PHE HB2 1 28 LEU HA . . 4.700 3.673 3.401 4.033 . 0 0 "[ . 1 . 2]" 2
251 1 13 TYR HB2 1 22 PHE HB2 . . 3.800 2.706 2.386 3.107 . 0 0 "[ . 1 . 2]" 2
252 1 22 PHE HB2 1 28 LEU HB3 . . 4.610 4.190 3.914 4.447 . 0 0 "[ . 1 . 2]" 2
253 1 22 PHE HB2 1 28 LEU HB2 . . 3.940 2.870 2.636 3.119 . 0 0 "[ . 1 . 2]" 2
254 1 30 THR HA 1 30 THR MG . . 3.180 2.521 2.292 3.191 0.011 7 0 "[ . 1 . 2]" 2
255 1 30 THR HA 1 33 VAL H . . 4.650 4.052 3.920 4.243 . 0 0 "[ . 1 . 2]" 2
256 1 30 THR HA 1 33 VAL HB . . 4.680 3.957 3.225 4.515 . 0 0 "[ . 1 . 2]" 2
257 1 29 THR HA 1 32 GLN H . . 4.000 3.430 3.191 3.792 . 0 0 "[ . 1 . 2]" 2
258 1 29 THR HA 1 33 VAL H . . 5.000 4.737 4.304 4.999 . 0 0 "[ . 1 . 2]" 2
259 1 29 THR HA 1 32 GLN QG . . 3.810 3.374 2.822 3.799 . 0 0 "[ . 1 . 2]" 2
260 1 29 THR HA 1 32 GLN HB2 . . 3.610 2.653 2.166 2.974 . 0 0 "[ . 1 . 2]" 2
261 1 28 LEU HG 1 29 THR HA . . 4.070 3.298 3.131 3.562 . 0 0 "[ . 1 . 2]" 2
262 1 28 LEU MD2 1 29 THR HA . . 4.990 4.559 4.335 4.845 . 0 0 "[ . 1 . 2]" 2
263 1 28 LEU MD1 1 29 THR HA . . 5.270 4.240 3.816 4.731 . 0 0 "[ . 1 . 2]" 2
264 1 29 THR HA 1 29 THR MG . . 3.120 2.443 2.269 3.173 0.053 9 0 "[ . 1 . 2]" 2
265 1 33 VAL HA 1 35 HIS H . . 4.640 3.692 3.405 4.111 . 0 0 "[ . 1 . 2]" 2
266 1 33 VAL HA 1 36 THR MG . . 3.980 2.410 1.927 3.778 . 0 0 "[ . 1 . 2]" 2
267 1 33 VAL HA 1 33 VAL MG1 . . 3.250 2.748 2.418 3.203 . 0 0 "[ . 1 . 2]" 2
268 1 14 MET ME 1 21 ALA HA . . 4.490 3.803 2.772 4.491 0.001 2 0 "[ . 1 . 2]" 2
269 1 31 HIS HE1 1 34 ILE MG . . 4.480 4.199 3.826 4.482 0.002 7 0 "[ . 1 . 2]" 2
270 1 34 ILE H 1 34 ILE MG . . 3.290 2.118 1.919 2.457 . 0 0 "[ . 1 . 2]" 2
271 1 13 TYR HB3 1 28 LEU HB3 . . 4.070 2.965 2.599 3.279 . 0 0 "[ . 1 . 2]" 2
272 1 22 PHE QD 1 28 LEU HB3 . . 5.480 4.586 3.968 4.952 . 0 0 "[ . 1 . 2]" 2
273 1 22 PHE QD 1 28 LEU HB2 . . 4.050 2.955 2.279 3.356 . 0 0 "[ . 1 . 2]" 2
274 1 13 TYR HB3 1 28 LEU HB2 . . 3.740 2.351 2.077 2.722 . 0 0 "[ . 1 . 2]" 2
275 1 13 TYR HB2 1 28 LEU HB2 . . 4.350 3.073 2.756 3.373 . 0 0 "[ . 1 . 2]" 2
276 1 34 ILE HA 1 34 ILE HB . . 2.940 2.406 2.373 2.412 . 0 0 "[ . 1 . 2]" 2
277 1 34 ILE HA 1 34 ILE HG13 . . 3.700 3.558 3.547 3.605 . 0 0 "[ . 1 . 2]" 2
278 1 34 ILE HA 1 34 ILE MG . . 3.130 2.436 2.335 2.499 . 0 0 "[ . 1 . 2]" 2
279 1 36 THR HA 1 36 THR MG . . 3.220 2.683 2.164 3.196 . 0 0 "[ . 1 . 2]" 2
280 1 13 TYR HB3 1 28 LEU H . . 5.430 4.352 3.986 4.702 . 0 0 "[ . 1 . 2]" 2
281 1 13 TYR HB3 1 25 TYR QD . . 4.770 4.035 3.503 4.764 . 0 0 "[ . 1 . 2]" 2
282 1 13 TYR HB3 1 22 PHE HB2 . . 4.290 3.645 3.009 4.137 . 0 0 "[ . 1 . 2]" 2
283 1 13 TYR HB2 1 28 LEU H . . 5.310 4.701 4.346 5.141 . 0 0 "[ . 1 . 2]" 2
284 1 13 TYR HB2 1 28 LEU HB3 . . 4.560 4.103 3.671 4.502 . 0 0 "[ . 1 . 2]" 2
285 1 13 TYR HB2 1 28 LEU MD2 . . 3.620 3.441 3.136 3.630 0.010 17 0 "[ . 1 . 2]" 2
286 1 22 PHE HB2 1 27 SER HB3 . . 4.660 3.726 2.955 4.661 0.001 2 0 "[ . 1 . 2]" 2
287 1 24 VAL MG2 1 27 SER HB3 . . 4.660 4.298 2.995 4.658 . 0 0 "[ . 1 . 2]" 2
288 1 10 VAL HA 1 10 VAL MG1 . . 3.750 3.021 2.135 3.204 . 0 0 "[ . 1 . 2]" 2
289 1 10 VAL HA 1 10 VAL MG2 . . 3.750 2.383 2.222 3.187 . 0 0 "[ . 1 . 2]" 2
290 1 24 VAL MG2 1 27 SER HB2 . . 4.660 3.580 3.063 4.609 . 0 0 "[ . 1 . 2]" 2
291 1 22 PHE QD 1 27 SER HB2 . . 3.970 3.661 2.230 3.969 . 0 0 "[ . 1 . 2]" 2
292 1 13 TYR H 1 25 TYR HA . . 5.500 5.428 5.283 5.500 . 0 0 "[ . 1 . 2]" 2
293 1 25 TYR HA 1 29 THR H . . 5.500 4.822 4.473 5.141 . 0 0 "[ . 1 . 2]" 2
294 1 13 TYR QD 1 25 TYR HA . . 4.040 3.078 2.918 3.225 . 0 0 "[ . 1 . 2]" 2
295 1 13 TYR QE 1 25 TYR HA . . 4.050 3.501 3.255 3.830 . 0 0 "[ . 1 . 2]" 2
296 1 25 TYR HA 1 25 TYR QD . . 3.430 2.534 2.214 2.941 . 0 0 "[ . 1 . 2]" 2
297 1 13 TYR HB2 1 25 TYR HA . . 4.270 3.815 3.409 4.144 . 0 0 "[ . 1 . 2]" 2
298 1 25 TYR HA 1 28 LEU HB3 . . 3.720 3.194 2.653 3.544 . 0 0 "[ . 1 . 2]" 2
299 1 25 TYR HA 1 28 LEU HB2 . . 4.340 3.982 3.558 4.312 . 0 0 "[ . 1 . 2]" 2
300 1 34 ILE MD 1 35 HIS HE1 . . 3.960 2.676 2.044 3.568 . 0 0 "[ . 1 . 2]" 2
301 1 34 ILE H 1 34 ILE MD . . 4.040 3.925 3.799 4.000 . 0 0 "[ . 1 . 2]" 2
302 1 34 ILE MD 1 35 HIS H . . 4.830 4.189 3.901 4.428 . 0 0 "[ . 1 . 2]" 2
303 1 34 ILE HA 1 34 ILE MD . . 4.330 4.088 4.065 4.143 . 0 0 "[ . 1 . 2]" 2
304 1 34 ILE HB 1 34 ILE MD . . 3.200 2.188 2.099 2.295 . 0 0 "[ . 1 . 2]" 2
305 1 27 SER HA 1 29 THR H . . 4.620 4.524 4.307 4.620 0.000 18 0 "[ . 1 . 2]" 2
306 1 27 SER HA 1 30 THR HB . . 3.740 2.960 2.522 3.697 . 0 0 "[ . 1 . 2]" 2
307 1 27 SER HA 1 30 THR MG . . 4.530 3.712 1.982 4.477 . 0 0 "[ . 1 . 2]" 2
308 1 26 SER HA 1 29 THR H . . 4.080 3.311 3.017 3.505 . 0 0 "[ . 1 . 2]" 2
309 1 26 SER HA 1 29 THR MG . . 4.240 2.870 2.081 3.352 . 0 0 "[ . 1 . 2]" 2
310 1 17 GLU H 1 17 GLU HG2 . . 4.350 3.231 1.921 3.924 . 0 0 "[ . 1 . 2]" 2
311 1 32 GLN HA 1 34 ILE H . . 4.200 3.725 3.264 4.187 . 0 0 "[ . 1 . 2]" 2
312 1 32 GLN HA 1 35 HIS HD2 . . 3.300 2.187 1.999 2.691 . 0 0 "[ . 1 . 2]" 2
313 1 32 GLN HA 1 35 HIS HB2 . . 4.360 3.288 2.811 3.848 . 0 0 "[ . 1 . 2]" 2
314 1 32 GLN HA 1 32 GLN QG . . 3.200 2.292 2.164 2.528 . 0 0 "[ . 1 . 2]" 2
315 1 32 GLN HA 1 34 ILE HG12 . . 4.330 3.667 3.313 4.135 . 0 0 "[ . 1 . 2]" 2
316 1 28 LEU MD1 1 32 GLN QG . . 3.410 2.343 1.925 2.683 . 0 0 "[ . 1 . 2]" 2
317 1 31 HIS HD2 1 32 GLN QG . . 3.570 2.800 2.465 3.160 . 0 0 "[ . 1 . 2]" 2
318 1 31 HIS HB3 1 32 GLN QG . . 4.810 3.994 3.799 4.175 . 0 0 "[ . 1 . 2]" 2
319 1 32 GLN QG 1 35 HIS HB2 . . 5.290 4.154 3.453 4.998 . 0 0 "[ . 1 . 2]" 2
320 1 28 LEU HG 1 32 GLN QG . . 3.880 3.057 2.291 3.859 . 0 0 "[ . 1 . 2]" 2
321 1 31 HIS HA 1 34 ILE H . . 4.460 3.949 3.710 4.241 . 0 0 "[ . 1 . 2]" 2
322 1 31 HIS HA 1 33 VAL H . . 4.340 3.563 3.497 3.666 . 0 0 "[ . 1 . 2]" 2
323 1 31 HIS HA 1 34 ILE MD . . 4.970 4.861 4.467 4.973 0.003 5 0 "[ . 1 . 2]" 2
324 1 31 HIS HA 1 34 ILE MG . . 4.240 3.393 3.194 3.720 . 0 0 "[ . 1 . 2]" 2
325 1 31 HIS HA 1 34 ILE HG12 . . 4.610 4.029 3.819 4.265 . 0 0 "[ . 1 . 2]" 2
326 1 24 VAL HB 1 27 SER HA . . 4.690 4.330 4.157 4.689 . 0 0 "[ . 1 . 2]" 2
327 1 17 GLU HA 1 17 GLU HG2 . . 3.950 3.193 2.459 3.708 . 0 0 "[ . 1 . 2]" 2
328 1 20 LYS HA 1 21 ALA H . . 2.720 2.329 2.146 2.613 . 0 0 "[ . 1 . 2]" 2
329 1 20 LYS HA 1 20 LYS HG3 . . 3.760 2.496 2.180 3.052 . 0 0 "[ . 1 . 2]" 2
330 1 20 LYS HA 1 20 LYS HG2 . . 3.760 2.846 2.204 3.645 . 0 0 "[ . 1 . 2]" 2
331 1 28 LEU HA 1 32 GLN H . . 4.590 4.153 3.708 4.431 . 0 0 "[ . 1 . 2]" 2
332 1 28 LEU HA 1 31 HIS H . . 4.120 3.672 3.461 3.801 . 0 0 "[ . 1 . 2]" 2
333 1 27 SER HA 1 28 LEU HA . . 4.820 4.772 4.695 4.825 0.005 18 0 "[ . 1 . 2]" 2
334 1 28 LEU HA 1 28 LEU HG . . 3.960 3.308 3.111 3.437 . 0 0 "[ . 1 . 2]" 2
335 1 28 LEU HA 1 28 LEU MD1 . . 3.120 2.345 2.076 2.590 . 0 0 "[ . 1 . 2]" 2
336 1 15 CYS HB2 1 20 LYS HB2 . . 5.010 4.107 3.146 5.002 . 0 0 "[ . 1 . 2]" 2
337 1 11 LYS HB3 1 12 PRO HD2 . . 4.750 3.148 2.351 4.211 . 0 0 "[ . 1 . 2]" 2
338 1 11 LYS HB3 1 21 ALA MB . . 4.050 2.996 2.032 4.050 0.000 10 0 "[ . 1 . 2]" 2
339 1 11 LYS HB2 1 21 ALA MB . . 4.050 2.539 1.952 3.434 . 0 0 "[ . 1 . 2]" 2
340 1 18 CYS HB2 1 19 GLY H . . 4.840 3.661 3.566 3.869 . 0 0 "[ . 1 . 2]" 2
341 1 18 CYS H 1 18 CYS HB2 . . 4.120 3.765 3.688 3.860 . 0 0 "[ . 1 . 2]" 2
342 1 33 VAL HB 1 34 ILE H . . 4.140 3.228 2.508 4.110 . 0 0 "[ . 1 . 2]" 2
343 1 33 VAL H 1 33 VAL HB . . 3.260 2.470 2.320 2.628 . 0 0 "[ . 1 . 2]" 2
344 1 14 MET QG 1 21 ALA MB . . 4.310 2.556 1.863 4.311 0.001 2 0 "[ . 1 . 2]" 2
345 1 11 LYS HA 1 11 LYS HG3 . . 4.190 2.752 2.184 3.728 . 0 0 "[ . 1 . 2]" 2
346 1 15 CYS H 1 15 CYS HB3 . . 3.230 2.408 2.336 2.506 . 0 0 "[ . 1 . 2]" 2
347 1 15 CYS HB3 1 20 LYS H . . 3.480 2.021 1.900 2.250 . 0 0 "[ . 1 . 2]" 2
348 1 15 CYS HB3 1 31 HIS HD2 . . 3.720 3.636 3.409 3.732 0.012 17 0 "[ . 1 . 2]" 2
349 1 14 MET HA 1 15 CYS HB3 . . 4.760 4.544 4.444 4.717 . 0 0 "[ . 1 . 2]" 2
350 1 15 CYS HB3 1 20 LYS HB2 . . 4.500 3.019 2.236 3.775 . 0 0 "[ . 1 . 2]" 2
351 1 15 CYS HB3 1 20 LYS HB3 . . 4.500 3.320 2.499 4.206 . 0 0 "[ . 1 . 2]" 2
352 1 15 CYS H 1 15 CYS HB2 . . 3.300 2.787 2.602 3.033 . 0 0 "[ . 1 . 2]" 2
353 1 15 CYS HB2 1 19 GLY H . . 4.890 4.506 4.273 4.741 . 0 0 "[ . 1 . 2]" 2
354 1 15 CYS HB2 1 20 LYS H . . 3.930 3.712 3.423 3.915 . 0 0 "[ . 1 . 2]" 2
355 1 15 CYS HB2 1 22 PHE QD . . 4.740 4.393 3.893 4.637 . 0 0 "[ . 1 . 2]" 2
356 1 15 CYS HB2 1 31 HIS HD2 . . 3.280 2.457 2.232 2.780 . 0 0 "[ . 1 . 2]" 2
357 1 14 MET HA 1 15 CYS HB2 . . 4.920 4.603 4.434 4.751 . 0 0 "[ . 1 . 2]" 2
358 1 15 CYS HB2 1 20 LYS HB3 . . 5.010 4.008 3.075 4.963 . 0 0 "[ . 1 . 2]" 2
359 1 15 CYS HB2 1 28 LEU MD1 . . 3.400 2.534 2.268 2.804 . 0 0 "[ . 1 . 2]" 2
360 1 11 LYS HA 1 11 LYS QD . . 4.910 3.701 2.445 4.180 . 0 0 "[ . 1 . 2]" 2
361 1 20 LYS HD2 1 31 HIS HE1 . . 4.820 3.103 2.121 4.726 . 0 0 "[ . 1 . 2]" 2
362 1 20 LYS HD2 1 22 PHE HZ . . 4.740 3.681 2.219 4.712 . 0 0 "[ . 1 . 2]" 2
363 1 20 LYS HA 1 20 LYS HD2 . . 4.800 4.249 2.510 4.750 . 0 0 "[ . 1 . 2]" 2
364 1 20 LYS HD3 1 31 HIS HE1 . . 4.820 3.461 2.181 4.677 . 0 0 "[ . 1 . 2]" 2
365 1 20 LYS HA 1 20 LYS HD3 . . 4.800 4.467 3.921 4.750 . 0 0 "[ . 1 . 2]" 2
366 1 17 GLU QB 1 35 HIS HB3 . . 4.540 3.149 2.735 3.438 . 0 0 "[ . 1 . 2]" 2
367 1 17 GLU QB 1 18 CYS HB3 . . 4.360 3.616 3.525 3.699 . 0 0 "[ . 1 . 2]" 2
368 1 35 HIS HB3 1 35 HIS HD2 . . 3.920 3.670 3.518 3.870 . 0 0 "[ . 1 . 2]" 2
369 1 31 HIS HB3 1 31 HIS HD2 . . 3.730 2.761 2.708 2.826 . 0 0 "[ . 1 . 2]" 2
370 1 17 GLU QB 1 35 HIS HB2 . . 4.960 3.670 3.268 3.990 . 0 0 "[ . 1 . 2]" 2
371 1 28 LEU MD1 1 31 HIS HB3 . . 4.160 3.718 3.326 4.041 . 0 0 "[ . 1 . 2]" 2
372 1 22 PHE QE 1 31 HIS HB2 . . 3.950 2.755 2.292 3.128 . 0 0 "[ . 1 . 2]" 2
373 1 28 LEU MD1 1 31 HIS HB2 . . 5.500 5.108 4.631 5.488 . 0 0 "[ . 1 . 2]" 2
374 1 31 HIS HB2 1 34 ILE HG12 . . 5.500 5.140 4.950 5.496 . 0 0 "[ . 1 . 2]" 2
375 1 31 HIS HB3 1 32 GLN HB2 . . 5.500 4.947 4.698 5.080 . 0 0 "[ . 1 . 2]" 2
376 1 32 GLN HB2 1 35 HIS HB2 . . 5.500 5.177 4.829 5.501 0.001 3 0 "[ . 1 . 2]" 2
377 1 29 THR HA 1 32 GLN HB3 . . 4.830 4.260 3.792 4.593 . 0 0 "[ . 1 . 2]" 2
378 1 32 GLN HB3 1 33 VAL HA . . 5.280 4.410 4.281 4.491 . 0 0 "[ . 1 . 2]" 2
379 1 32 GLN HB3 1 35 HIS HB2 . . 4.930 3.688 3.324 3.924 . 0 0 "[ . 1 . 2]" 2
380 1 32 GLN H 1 32 GLN HB3 . . 3.650 3.572 3.535 3.610 . 0 0 "[ . 1 . 2]" 2
381 1 32 GLN HB3 1 33 VAL H . . 4.230 3.854 3.714 3.929 . 0 0 "[ . 1 . 2]" 2
382 1 32 GLN HB3 1 36 THR MG . . 4.900 3.046 2.379 3.662 . 0 0 "[ . 1 . 2]" 2
383 1 28 LEU MD1 1 32 GLN HB3 . . 5.220 4.962 4.339 5.219 . 0 0 "[ . 1 . 2]" 2
384 1 39 LYS HA 1 40 PRO HD3 . . 3.300 2.309 2.254 2.795 . 0 0 "[ . 1 . 2]" 2
385 1 12 PRO HD3 1 13 TYR H . . 4.480 3.854 3.836 3.879 . 0 0 "[ . 1 . 2]" 2
386 1 12 PRO HD3 1 13 TYR QD . . 5.150 5.074 4.687 5.152 0.002 10 0 "[ . 1 . 2]" 2
387 1 39 LYS HA 1 40 PRO HD2 . . 3.300 2.226 1.917 2.417 . 0 0 "[ . 1 . 2]" 2
388 1 11 LYS HB2 1 12 PRO HD2 . . 4.750 4.302 3.856 4.829 0.079 19 0 "[ . 1 . 2]" 2
389 1 11 LYS HA 1 12 PRO HD3 . . 3.190 2.453 2.255 2.848 . 0 0 "[ . 1 . 2]" 2
390 1 10 VAL MG1 1 12 PRO HD3 . . 5.270 3.864 1.784 4.641 . 0 0 "[ . 1 . 2]" 2
391 1 11 LYS HA 1 12 PRO HD2 . . 3.210 2.129 1.919 2.255 . 0 0 "[ . 1 . 2]" 2
392 1 10 VAL MG1 1 12 PRO HD2 . . 5.500 4.870 3.171 5.531 0.031 17 0 "[ . 1 . 2]" 2
393 1 10 VAL MG2 1 12 PRO HD2 . . 5.500 4.928 3.301 5.538 0.038 19 0 "[ . 1 . 2]" 2
394 1 34 ILE HA 1 34 ILE HG12 . . 4.210 3.917 3.814 3.937 . 0 0 "[ . 1 . 2]" 2
395 1 31 HIS HE1 1 34 ILE HG13 . . 5.300 4.522 4.325 4.753 . 0 0 "[ . 1 . 2]" 2
396 1 34 ILE HG13 1 35 HIS HE1 . . 5.500 3.903 3.201 4.604 . 0 0 "[ . 1 . 2]" 2
397 1 28 LEU MD2 1 29 THR H . . 4.610 4.041 3.782 4.225 . 0 0 "[ . 1 . 2]" 2
398 1 28 LEU H 1 28 LEU MD2 . . 4.590 4.157 4.066 4.235 . 0 0 "[ . 1 . 2]" 2
399 1 28 LEU MD2 1 32 GLN HE21 . . 4.780 3.637 2.779 4.708 . 0 0 "[ . 1 . 2]" 2
400 1 15 CYS HA 1 28 LEU MD2 . . 4.880 4.146 3.651 4.649 . 0 0 "[ . 1 . 2]" 2
401 1 13 TYR HB3 1 28 LEU MD2 . . 3.290 1.998 1.862 2.236 . 0 0 "[ . 1 . 2]" 2
402 1 28 LEU HB3 1 28 LEU MD2 . . 3.460 2.246 2.059 2.377 . 0 0 "[ . 1 . 2]" 2
403 1 20 LYS H 1 20 LYS HG3 . . 4.910 4.066 3.258 4.681 . 0 0 "[ . 1 . 2]" 2
404 1 20 LYS HG2 1 21 ALA H . . 4.680 3.139 1.904 3.997 . 0 0 "[ . 1 . 2]" 2
405 1 42 GLY HA3 1 43 PRO QD . . 3.530 2.557 2.013 3.456 . 0 0 "[ . 1 . 2]" 2
406 1 11 LYS HA 1 11 LYS HG2 . . 4.190 2.898 2.410 3.552 . 0 0 "[ . 1 . 2]" 2
407 1 17 GLU HA 1 17 GLU HG3 . . 3.950 3.128 2.312 3.836 . 0 0 "[ . 1 . 2]" 2
408 1 10 VAL H 1 10 VAL QG . . 3.770 2.287 1.871 3.004 . 0 0 "[ . 1 . 2]" 2
409 1 10 VAL QG 1 11 LYS H . . 4.670 2.498 1.940 3.379 . 0 0 "[ . 1 . 2]" 2
410 1 10 VAL QG 1 12 PRO HA . . 4.830 4.255 3.447 4.850 0.020 7 0 "[ . 1 . 2]" 2
411 1 10 VAL QG 1 12 PRO HD3 . . 4.310 3.275 1.782 4.078 . 0 0 "[ . 1 . 2]" 2
412 1 11 LYS H 1 11 LYS QB . . 3.690 2.525 2.209 2.682 . 0 0 "[ . 1 . 2]" 2
413 1 11 LYS H 1 11 LYS QG . . 4.510 3.111 2.219 3.975 . 0 0 "[ . 1 . 2]" 2
414 1 11 LYS HA 1 11 LYS QG . . 3.600 2.358 2.162 2.571 . 0 0 "[ . 1 . 2]" 2
415 1 11 LYS QB 1 12 PRO HD2 . . 3.920 3.045 2.332 3.962 0.042 19 0 "[ . 1 . 2]" 2
416 1 11 LYS QB 1 21 ALA MB . . 3.320 2.264 1.923 2.814 . 0 0 "[ . 1 . 2]" 2
417 1 11 LYS QB 1 22 PHE H . . 4.320 3.097 2.761 3.482 . 0 0 "[ . 1 . 2]" 2
418 1 11 LYS QE 1 11 LYS QG . . 3.200 2.146 2.007 2.290 . 0 0 "[ . 1 . 2]" 2
419 1 11 LYS QG 1 12 PRO HD2 . . 4.140 3.491 2.735 4.171 0.031 19 0 "[ . 1 . 2]" 2
420 1 11 LYS QG 1 12 PRO HD3 . . 4.570 4.224 3.612 4.639 0.069 13 0 "[ . 1 . 2]" 2
421 1 11 LYS QG 1 23 SER QB . . 4.340 3.437 2.484 4.318 . 0 0 "[ . 1 . 2]" 2
422 1 11 LYS QE 1 21 ALA MB . . 4.440 3.624 1.926 4.438 . 0 0 "[ . 1 . 2]" 2
423 1 12 PRO QB 1 13 TYR H . . 3.680 2.981 2.799 3.268 . 0 0 "[ . 1 . 2]" 2
424 1 12 PRO QB 1 13 TYR QD . . 4.430 3.878 3.680 4.133 . 0 0 "[ . 1 . 2]" 2
425 1 12 PRO QB 1 13 TYR QE . . 4.910 4.037 3.714 4.398 . 0 0 "[ . 1 . 2]" 2
426 1 12 PRO QG 1 13 TYR H . . 4.140 2.083 1.891 2.445 . 0 0 "[ . 1 . 2]" 2
427 1 12 PRO QG 1 13 TYR QD . . 4.180 2.883 2.296 3.308 . 0 0 "[ . 1 . 2]" 2
428 1 12 PRO QG 1 13 TYR QE . . 4.530 3.044 2.603 3.315 . 0 0 "[ . 1 . 2]" 2
429 1 13 TYR QD 1 25 TYR QB . . 5.070 3.774 3.279 4.204 . 0 0 "[ . 1 . 2]" 2
430 1 13 TYR QE 1 25 TYR QB . . 4.280 2.803 2.297 3.304 . 0 0 "[ . 1 . 2]" 2
431 1 15 CYS H 1 20 LYS QB . . 4.500 3.555 3.069 4.182 . 0 0 "[ . 1 . 2]" 2
432 1 15 CYS HA 1 32 GLN QE . . 4.250 3.209 2.565 3.944 . 0 0 "[ . 1 . 2]" 2
433 1 15 CYS HB2 1 20 LYS QB . . 4.250 3.431 2.985 3.839 . 0 0 "[ . 1 . 2]" 2
434 1 15 CYS HB3 1 19 GLY QA . . 4.600 3.945 3.568 4.374 . 0 0 "[ . 1 . 2]" 2
435 1 15 CYS HB3 1 20 LYS QB . . 3.910 2.625 2.222 2.992 . 0 0 "[ . 1 . 2]" 2
436 1 17 GLU H 1 17 GLU QG . . 3.680 2.909 1.908 3.471 . 0 0 "[ . 1 . 2]" 2
437 1 17 GLU QG 1 18 CYS H . . 4.870 4.217 3.801 4.613 . 0 0 "[ . 1 . 2]" 2
438 1 17 GLU QG 1 35 HIS HB2 . . 4.640 2.820 2.186 3.676 . 0 0 "[ . 1 . 2]" 2
439 1 17 GLU QG 1 35 HIS HB3 . . 4.540 2.515 1.956 3.099 . 0 0 "[ . 1 . 2]" 2
440 1 18 CYS H 1 19 GLY QA . . 4.480 3.900 3.755 4.036 . 0 0 "[ . 1 . 2]" 2
441 1 20 LYS H 1 20 LYS QB . . 3.060 2.431 2.264 2.675 . 0 0 "[ . 1 . 2]" 2
442 1 20 LYS H 1 20 LYS QG . . 4.210 3.776 3.149 4.183 . 0 0 "[ . 1 . 2]" 2
443 1 20 LYS QB 1 22 PHE QD . . 4.460 4.041 3.885 4.296 . 0 0 "[ . 1 . 2]" 2
444 1 20 LYS QB 1 22 PHE QE . . 3.630 2.458 1.997 2.862 . 0 0 "[ . 1 . 2]" 2
445 1 20 LYS QB 1 31 HIS HE1 . . 4.220 3.678 3.012 4.214 . 0 0 "[ . 1 . 2]" 2
446 1 20 LYS QE 1 20 LYS QG . . 3.320 2.183 2.066 2.441 . 0 0 "[ . 1 . 2]" 2
447 1 20 LYS QG 1 21 ALA H . . 4.000 2.869 1.831 3.736 . 0 0 "[ . 1 . 2]" 2
448 1 20 LYS QG 1 22 PHE QE . . 4.760 3.689 2.757 4.582 . 0 0 "[ . 1 . 2]" 2
449 1 20 LYS QG 1 22 PHE HZ . . 4.730 3.509 2.185 4.415 . 0 0 "[ . 1 . 2]" 2
450 1 20 LYS QD 1 22 PHE QE . . 4.390 3.299 2.362 4.259 . 0 0 "[ . 1 . 2]" 2
451 1 20 LYS QD 1 22 PHE HZ . . 4.060 2.594 1.998 3.792 . 0 0 "[ . 1 . 2]" 2
452 1 20 LYS QD 1 31 HIS HE1 . . 4.030 2.753 1.915 3.477 . 0 0 "[ . 1 . 2]" 2
453 1 22 PHE HB3 1 27 SER QB . . 3.560 2.301 1.989 2.841 . 0 0 "[ . 1 . 2]" 2
454 1 22 PHE QD 1 27 SER QB . . 3.290 2.540 2.208 2.930 . 0 0 "[ . 1 . 2]" 2
455 1 22 PHE QE 1 27 SER QB . . 4.680 4.191 3.856 4.595 . 0 0 "[ . 1 . 2]" 2
456 1 23 SER QB 1 24 VAL H . . 3.790 3.198 2.440 3.790 0.000 20 0 "[ . 1 . 2]" 2
457 1 23 SER QB 1 24 VAL MG2 . . 4.090 3.165 2.528 3.658 . 0 0 "[ . 1 . 2]" 2
458 1 24 VAL H 1 27 SER QB . . 3.820 2.999 2.707 3.700 . 0 0 "[ . 1 . 2]" 2
459 1 24 VAL HB 1 27 SER QB . . 4.130 2.236 2.001 2.622 . 0 0 "[ . 1 . 2]" 2
460 1 24 VAL MG1 1 26 SER QB . . 4.360 2.445 2.022 2.861 . 0 0 "[ . 1 . 2]" 2
461 1 24 VAL MG1 1 27 SER QB . . 4.780 3.510 3.021 4.057 . 0 0 "[ . 1 . 2]" 2
462 1 24 VAL MG2 1 27 SER QB . . 4.020 3.345 2.930 3.738 . 0 0 "[ . 1 . 2]" 2
463 1 26 SER QB 1 27 SER H . . 3.860 2.553 2.320 2.840 . 0 0 "[ . 1 . 2]" 2
464 1 27 SER H 1 27 SER QB . . 3.160 2.291 2.143 2.573 . 0 0 "[ . 1 . 2]" 2
465 1 27 SER QB 1 28 LEU H . . 3.490 2.801 2.488 3.471 . 0 0 "[ . 1 . 2]" 2
466 1 28 LEU HG 1 32 GLN QE . . 4.530 3.314 1.907 4.224 . 0 0 "[ . 1 . 2]" 2
467 1 28 LEU MD1 1 32 GLN QE . . 4.090 2.563 1.796 3.307 . 0 0 "[ . 1 . 2]" 2
468 1 28 LEU MD2 1 32 GLN QE . . 4.150 3.249 2.473 3.977 . 0 0 "[ . 1 . 2]" 2
469 1 30 THR HA 1 33 VAL QG . . 3.630 2.842 2.240 3.631 0.001 2 0 "[ . 1 . 2]" 2
470 1 33 VAL H 1 33 VAL QG . . 3.000 2.250 1.875 2.557 . 0 0 "[ . 1 . 2]" 2
471 1 33 VAL QG 1 34 ILE H . . 3.690 2.841 1.863 3.330 . 0 0 "[ . 1 . 2]" 2
472 1 33 VAL QG 1 34 ILE HA . . 4.190 3.269 2.956 3.596 . 0 0 "[ . 1 . 2]" 2
473 1 38 GLU H 1 38 GLU QB . . 3.470 2.543 2.154 3.058 . 0 0 "[ . 1 . 2]" 2
474 1 38 GLU H 1 38 GLU QG . . 4.610 3.447 2.012 4.478 . 0 0 "[ . 1 . 2]" 2
475 1 38 GLU HA 1 38 GLU QG . . 3.610 2.583 2.167 3.338 . 0 0 "[ . 1 . 2]" 2
476 1 38 GLU QB 1 39 LYS H . . 4.250 3.381 2.058 3.955 . 0 0 "[ . 1 . 2]" 2
477 1 39 LYS H 1 39 LYS QB . . 3.510 2.539 2.117 3.263 . 0 0 "[ . 1 . 2]" 2
478 1 39 LYS QB 1 40 PRO QD . . 3.650 2.628 2.041 3.707 0.057 18 0 "[ . 1 . 2]" 2
479 1 39 LYS QG 1 40 PRO QD . . 4.540 3.223 1.812 4.257 . 0 0 "[ . 1 . 2]" 2
480 1 42 GLY QA 1 43 PRO QD . . 3.000 2.020 1.902 2.249 . 0 0 "[ . 1 . 2]" 2
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