NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580050 |
2rtt   |
11531 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rtt
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 580
_Distance_constraint_stats_list.Viol_count 854
_Distance_constraint_stats_list.Viol_total 956.284
_Distance_constraint_stats_list.Viol_max 0.213
_Distance_constraint_stats_list.Viol_rms 0.0111
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0373
_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 3 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 5 THR 0.020 0.008 8 0 "[ . 1 . 2 . 3]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 THR 0.016 0.007 13 0 "[ . 1 . 2 . 3]"
1 8 PHE 0.046 0.014 10 0 "[ . 1 . 2 . 3]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 11 THR 0.097 0.032 15 0 "[ . 1 . 2 . 3]"
1 12 SER 1.139 0.081 7 0 "[ . 1 . 2 . 3]"
1 13 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 TRP 2.052 0.081 7 0 "[ . 1 . 2 . 3]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 PHE 0.458 0.026 29 0 "[ . 1 . 2 . 3]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 22 TRP 4.083 0.103 29 0 "[ . 1 . 2 . 3]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 24 VAL 0.690 0.084 17 0 "[ . 1 . 2 . 3]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 26 ASN 0.403 0.128 29 0 "[ . 1 . 2 . 3]"
1 27 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 29 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 30 THR 0.253 0.047 27 0 "[ . 1 . 2 . 3]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 32 LEU 0.467 0.128 29 0 "[ . 1 . 2 . 3]"
1 33 SER 1.011 0.086 23 0 "[ . 1 . 2 . 3]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 35 TRP 4.868 0.107 14 0 "[ . 1 . 2 . 3]"
1 36 THR 0.245 0.030 9 0 "[ . 1 . 2 . 3]"
1 37 VAL 0.307 0.084 17 0 "[ . 1 . 2 . 3]"
1 38 GLU 0.746 0.078 22 0 "[ . 1 . 2 . 3]"
1 39 TRP 10.534 0.157 29 0 "[ . 1 . 2 . 3]"
1 40 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 41 PHE 5.320 0.145 26 0 "[ . 1 . 2 . 3]"
1 42 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 45 THR 2.757 0.145 26 0 "[ . 1 . 2 . 3]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 47 VAL 4.382 0.157 29 0 "[ . 1 . 2 . 3]"
1 48 THR 0.051 0.016 28 0 "[ . 1 . 2 . 3]"
1 49 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 50 ALA 0.114 0.043 12 0 "[ . 1 . 2 . 3]"
1 51 TRP 2.892 0.124 9 0 "[ . 1 . 2 . 3]"
1 52 ASP 0.904 0.073 23 0 "[ . 1 . 2 . 3]"
1 53 ALA 1.135 0.087 23 0 "[ . 1 . 2 . 3]"
1 54 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 55 VAL 1.102 0.102 11 0 "[ . 1 . 2 . 3]"
1 56 THR 0.229 0.036 5 0 "[ . 1 . 2 . 3]"
1 57 ASN 0.150 0.032 19 0 "[ . 1 . 2 . 3]"
1 58 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 59 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 60 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 61 HIS 0.274 0.032 19 0 "[ . 1 . 2 . 3]"
1 62 TRP 2.466 0.103 25 0 "[ . 1 . 2 . 3]"
1 63 THR 2.384 0.117 25 0 "[ . 1 . 2 . 3]"
1 64 ALA 0.860 0.102 11 0 "[ . 1 . 2 . 3]"
1 65 LYS 0.083 0.018 11 0 "[ . 1 . 2 . 3]"
1 66 ASN 1.504 0.107 14 0 "[ . 1 . 2 . 3]"
1 67 VAL 0.820 0.092 27 0 "[ . 1 . 2 . 3]"
1 68 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 69 TRP 0.973 0.213 27 0 "[ . 1 . 2 . 3]"
1 70 ASN 0.573 0.213 27 0 "[ . 1 . 2 . 3]"
1 71 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 72 THR 1.011 0.086 23 0 "[ . 1 . 2 . 3]"
1 73 LEU 0.064 0.064 9 0 "[ . 1 . 2 . 3]"
1 74 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 75 PRO 0.253 0.047 27 0 "[ . 1 . 2 . 3]"
1 76 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 77 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 78 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 79 VAL 0.868 0.063 23 0 "[ . 1 . 2 . 3]"
1 80 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 81 PHE 0.998 0.067 9 0 "[ . 1 . 2 . 3]"
1 82 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 83 PHE 1.976 0.124 9 0 "[ . 1 . 2 . 3]"
1 84 ASN 0.675 0.057 19 0 "[ . 1 . 2 . 3]"
1 85 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 86 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 87 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 88 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 89 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 90 SER 0.005 0.005 9 0 "[ . 1 . 2 . 3]"
1 91 PRO 0.434 0.042 24 0 "[ . 1 . 2 . 3]"
1 92 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 93 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 94 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 95 LYS 0.382 0.048 29 0 "[ . 1 . 2 . 3]"
1 96 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 97 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 99 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 100 SER 0.382 0.048 29 0 "[ . 1 . 2 . 3]"
1 101 CYS 0.020 0.008 8 0 "[ . 1 . 2 . 3]"
1 103 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 18 PHE HZ 1 83 PHE HZ 4.000 . 4.000 3.450 3.016 4.023 0.023 21 0 "[ . 1 . 2 . 3]" 1
2 1 6 ALA MB 1 22 TRP HE3 5.000 . 6.000 3.263 2.572 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 6 ALA MB 1 22 TRP HZ3 5.000 . 6.000 4.153 2.758 4.736 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 7 THR HA 1 22 TRP HE3 5.000 . 5.000 4.710 4.126 5.007 0.007 13 0 "[ . 1 . 2 . 3]" 1
5 1 7 THR HA 1 22 TRP HZ3 5.000 . 5.000 4.579 3.779 5.004 0.004 27 0 "[ . 1 . 2 . 3]" 1
6 1 8 PHE HA 1 8 PHE QE 5.000 . 7.000 4.522 4.341 4.654 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 8 PHE HA 1 22 TRP HE3 5.000 . 5.000 3.090 2.757 3.418 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 8 PHE HA 1 22 TRP HH2 5.000 . 5.000 4.943 4.596 5.014 0.014 10 0 "[ . 1 . 2 . 3]" 1
9 1 8 PHE QB 1 22 TRP HH2 5.000 . 6.000 3.168 2.782 3.465 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 8 PHE QB 1 22 TRP HZ2 5.000 . 6.000 4.514 3.877 4.805 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 8 PHE QB 1 22 TRP HZ3 5.000 . 6.000 2.547 2.173 3.057 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 8 PHE QB 1 22 TRP HE3 5.000 . 6.000 3.665 3.489 4.058 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 8 PHE QD 1 22 TRP HD1 5.000 . 7.400 4.900 4.435 5.185 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 8 PHE QD 1 22 TRP HE3 5.000 . 7.400 3.836 3.463 4.262 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 8 PHE QD 1 22 TRP HZ2 5.000 . 7.400 3.756 3.250 4.058 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 8 PHE QD 1 83 PHE HZ 5.000 . 7.400 5.609 4.782 5.939 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 8 PHE QD 1 9 ALA HA 5.000 . 7.400 4.269 3.945 4.585 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 8 PHE QD 1 9 ALA MB 5.000 . 8.400 4.564 4.445 4.729 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 8 PHE QE 1 10 LYS HA 5.000 . 7.400 4.382 4.140 4.834 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 8 PHE HZ 1 10 LYS HA 5.000 . 5.000 4.266 3.953 4.945 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 8 PHE QE 1 10 LYS QE 5.000 . 8.400 5.506 4.954 5.772 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 8 PHE HZ 1 10 LYS QE 5.000 . 6.000 5.041 4.355 5.395 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 8 PHE QD 1 10 LYS QG 5.000 . 8.400 5.296 4.469 6.815 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 8 PHE QE 1 10 LYS QG 5.000 . 8.400 3.843 2.846 5.472 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 8 PHE HZ 1 10 LYS QG 5.000 . 6.000 3.694 3.081 5.334 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 10 LYS QG 1 18 PHE QD 5.000 . 8.400 4.253 3.599 4.935 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 10 LYS QG 1 18 PHE QE 5.000 . 8.400 5.664 4.923 6.260 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 11 THR HB 1 51 TRP HZ2 5.000 . 5.000 4.754 4.238 5.032 0.032 15 0 "[ . 1 . 2 . 3]" 1
29 1 11 THR MG 1 51 TRP HZ2 5.000 . 6.000 3.414 3.104 4.080 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 12 SER HA 1 14 TRP HE3 5.000 . 5.000 4.983 4.933 5.051 0.051 13 0 "[ . 1 . 2 . 3]" 1
31 1 12 SER HA 1 14 TRP HZ3 5.000 . 5.000 5.027 4.963 5.081 0.081 7 0 "[ . 1 . 2 . 3]" 1
32 1 12 SER QB 1 14 TRP HE3 5.000 . 6.000 3.412 2.933 4.091 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 12 SER QB 1 14 TRP HZ3 5.000 . 6.000 3.415 2.903 4.158 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 13 ASP HA 1 14 TRP HE3 5.000 . 5.000 3.053 2.867 3.205 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 13 ASP HA 1 14 TRP HZ3 5.000 . 5.000 3.735 3.550 3.895 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 13 ASP HA 1 18 PHE QD 5.000 . 7.400 5.309 5.244 5.438 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 14 TRP HA 1 14 TRP HD1 5.000 . 5.000 4.628 4.618 4.639 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 14 TRP HA 1 14 TRP HE3 5.000 . 5.000 3.926 3.914 3.947 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 14 TRP QB 1 14 TRP HZ3 5.000 . 6.000 4.862 4.843 4.886 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 14 TRP HD1 1 15 GLY QA 5.000 . 6.000 4.623 4.400 4.699 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 14 TRP HD1 1 16 THR MG 5.000 . 6.000 3.991 3.548 4.879 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 14 TRP HD1 1 17 GLY QA 5.000 . 6.000 3.716 3.408 4.446 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 14 TRP HZ2 1 17 GLY QA 5.000 . 6.000 3.430 3.156 3.946 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 14 TRP HH2 1 18 PHE HA 5.000 . 5.000 4.877 4.083 5.025 0.025 26 0 "[ . 1 . 2 . 3]" 1
45 1 8 PHE HZ 1 18 PHE QE 5.000 . 7.400 3.834 2.979 4.363 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 14 TRP HE3 1 19 GLY QA 5.000 . 6.000 5.058 4.735 5.236 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 14 TRP HH2 1 19 GLY QA 5.000 . 6.000 3.214 2.705 3.461 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 14 TRP HZ2 1 19 GLY QA 5.000 . 6.000 5.119 4.598 5.345 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 14 TRP HZ3 1 19 GLY QA 5.000 . 6.000 3.126 2.698 3.390 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 18 PHE QD 1 19 GLY QA 5.000 . 8.400 3.681 3.421 3.993 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 19 GLY QA 1 51 TRP HH2 5.000 . 6.000 4.211 3.480 4.869 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 19 GLY QA 1 51 TRP HZ2 5.000 . 6.000 4.561 3.876 5.137 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 8 PHE QD 1 20 GLY QA 5.000 . 8.400 4.358 3.942 4.775 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 8 PHE QE 1 20 GLY QA 5.000 . 8.400 2.696 2.312 3.289 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 18 PHE QE 1 20 GLY QA 5.000 . 8.400 2.909 2.527 3.203 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 18 PHE HZ 1 20 GLY QA 5.000 . 6.000 4.852 4.382 5.254 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 20 GLY QA 1 22 TRP HD1 5.000 . 6.000 4.357 3.907 4.801 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 20 GLY QA 1 83 PHE QD 5.000 . 8.400 3.565 3.457 3.836 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 20 GLY QA 1 83 PHE QE 5.000 . 8.400 2.626 2.471 3.032 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 20 GLY QA 1 83 PHE HZ 5.000 . 6.000 2.964 2.726 3.208 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 8 PHE HZ 1 20 GLY QA 5.000 . 6.000 3.574 3.134 4.097 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 21 SER HA 1 22 TRP HD1 5.000 . 5.000 4.438 4.215 4.673 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 21 SER HA 1 83 PHE QD 5.000 . 7.400 4.401 3.223 5.944 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 8 PHE QD 1 22 TRP HA 5.000 . 7.400 3.706 3.508 4.143 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 22 TRP HA 1 22 TRP HD1 5.000 . 5.000 4.274 4.234 4.345 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 22 TRP HA 1 22 TRP HE3 5.000 . 5.000 2.868 2.654 2.932 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 22 TRP HA 1 22 TRP HZ3 5.000 . 5.000 4.975 4.778 5.036 0.036 22 0 "[ . 1 . 2 . 3]" 1
68 1 8 PHE QE 1 22 TRP HD1 5.000 . 7.400 5.105 4.493 5.305 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 22 TRP HD1 1 83 PHE QD 5.000 . 7.400 2.830 2.507 3.492 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 22 TRP HD1 1 83 PHE QE 5.000 . 7.400 2.337 2.080 2.528 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 22 TRP HD1 1 83 PHE HZ 5.000 . 5.000 4.590 3.611 4.959 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 22 TRP HH2 1 39 TRP HD1 5.000 . 5.000 3.235 3.070 3.398 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 22 TRP HZ2 1 39 TRP HE3 5.000 . 5.000 4.885 4.834 4.984 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 22 TRP HZ2 1 41 PHE QE 5.000 . 7.400 4.153 3.392 4.714 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 22 TRP HZ2 1 41 PHE HZ 5.000 . 5.000 3.909 3.573 4.309 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 24 VAL QG 1 35 TRP HD1 5.000 . 7.400 4.429 3.706 5.335 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 24 VAL QG 1 35 TRP HE3 5.000 . 7.400 2.651 2.304 3.142 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 22 TRP HE3 1 24 VAL QG 5.000 . 7.400 4.591 4.237 4.979 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 24 VAL QG 1 35 TRP HZ3 5.000 . 7.400 3.245 2.800 3.614 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 34 SER HA 1 35 TRP HD1 5.000 . 5.000 3.339 3.111 3.780 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 34 SER QB 1 35 TRP HD1 5.000 . 6.000 4.736 4.483 5.287 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 35 TRP HA 1 35 TRP HD1 5.000 . 5.000 4.311 4.212 4.558 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 35 TRP QB 1 35 TRP HZ3 5.000 . 6.000 4.773 4.718 4.854 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 35 TRP HE3 1 36 THR HA 5.000 . 5.000 3.533 2.656 3.838 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 35 TRP HZ3 1 36 THR HA 5.000 . 5.000 4.706 3.475 5.030 0.030 9 0 "[ . 1 . 2 . 3]" 1
86 1 35 TRP HE3 1 37 VAL HB 5.000 . 5.000 4.028 3.228 5.018 0.018 22 0 "[ . 1 . 2 . 3]" 1
87 1 35 TRP HZ3 1 37 VAL HB 5.000 . 5.000 4.154 3.342 5.002 0.002 2 0 "[ . 1 . 2 . 3]" 1
88 1 22 TRP HZ2 1 37 VAL QG 5.000 . 7.400 4.767 4.652 4.868 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 35 TRP HE3 1 37 VAL QG 5.000 . 7.400 2.459 1.908 3.146 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 37 VAL QG 1 39 TRP HD1 5.000 . 7.400 2.825 2.599 3.017 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 35 TRP HZ3 1 37 VAL QG 5.000 . 7.400 2.577 1.943 3.357 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 38 GLU HA 1 39 TRP HD1 5.000 . 5.000 4.825 4.698 4.994 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 38 GLU HA 1 39 TRP HE3 5.000 . 5.000 4.351 4.282 4.403 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 38 GLU HA 1 39 TRP HZ3 5.000 . 5.000 5.017 4.947 5.078 0.078 22 0 "[ . 1 . 2 . 3]" 1
95 1 38 GLU HA 1 61 HIS HE1 5.000 . 5.000 4.792 4.501 4.999 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 38 GLU QB 1 61 HIS HD2 5.000 . 6.000 3.928 3.565 4.122 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 38 GLU QB 1 61 HIS HE1 5.000 . 6.000 2.574 2.215 3.044 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 38 GLU QG 1 61 HIS HD2 5.000 . 6.000 5.058 4.441 5.384 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 38 GLU QG 1 61 HIS HE1 5.000 . 6.000 2.785 1.915 4.710 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 39 TRP HA 1 39 TRP HD1 5.000 . 5.000 3.996 3.904 4.067 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 39 TRP HA 1 39 TRP HE3 5.000 . 5.000 4.412 4.360 4.486 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 39 TRP HA 1 61 HIS HE1 5.000 . 5.000 4.064 3.684 4.429 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 22 TRP HZ2 1 39 TRP QB 5.000 . 6.000 4.033 3.853 4.226 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 22 TRP HH2 1 39 TRP QB 5.000 . 6.000 3.835 3.684 3.975 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 22 TRP HZ3 1 39 TRP QB 5.000 . 6.000 5.287 5.222 5.315 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 22 TRP HZ2 1 39 TRP HD1 5.000 . 5.000 4.022 3.861 4.213 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 39 TRP HH2 1 41 PHE QE 5.000 . 7.400 4.007 3.536 5.148 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 39 TRP HH2 1 41 PHE HZ 5.000 . 5.000 4.961 4.630 5.081 0.081 2 0 "[ . 1 . 2 . 3]" 1
109 1 39 TRP HH2 1 83 PHE QD 5.000 . 7.400 4.805 4.053 5.057 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 39 TRP HH2 1 83 PHE QE 5.000 . 7.400 4.187 2.693 4.633 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 39 TRP HH2 1 83 PHE HZ 5.000 . 5.000 4.677 3.388 5.014 0.014 28 0 "[ . 1 . 2 . 3]" 1
112 1 40 ASP HA 1 62 TRP HD1 5.000 . 5.000 4.357 3.911 4.681 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 41 PHE HA 1 41 PHE QE 5.000 . 7.000 4.172 4.109 4.317 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 41 PHE HA 1 62 TRP HD1 5.000 . 5.000 5.043 4.750 5.103 0.103 25 0 "[ . 1 . 2 . 3]" 1
115 1 41 PHE QB 1 62 TRP HD1 5.000 . 6.000 2.238 2.041 2.420 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 39 TRP HZ3 1 41 PHE QD 5.000 . 7.400 3.515 3.008 4.653 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 41 PHE QD 1 42 PRO QD 5.000 . 8.400 3.358 3.150 3.774 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 18 PHE QE 1 45 THR HB 5.000 . 7.400 4.129 3.350 4.859 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 18 PHE HZ 1 45 THR HB 5.000 . 5.000 4.208 3.310 5.026 0.026 29 0 "[ . 1 . 2 . 3]" 1
120 1 41 PHE QE 1 45 THR HB 5.000 . 7.400 3.360 2.503 3.695 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 18 PHE QD 1 45 THR MG 5.000 . 8.400 4.305 3.352 5.076 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 18 PHE QE 1 45 THR MG 5.000 . 8.400 2.811 1.887 3.744 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 18 PHE HZ 1 45 THR MG 5.000 . 6.000 3.399 2.001 4.458 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 41 PHE QD 1 45 THR MG 5.000 . 8.400 3.130 2.382 3.855 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 41 PHE QD 1 46 LYS HA 5.000 . 7.400 3.929 2.799 4.550 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 46 LYS HA 1 62 TRP HZ2 5.000 . 5.000 2.779 2.672 2.942 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 46 LYS HA 1 62 TRP HH2 5.000 . 5.000 3.571 3.459 3.671 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 46 LYS QB 1 62 TRP HZ2 5.000 . 6.000 2.472 2.124 2.929 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 46 LYS QB 1 62 TRP HH2 5.000 . 6.000 2.767 2.323 3.116 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 46 LYS QD 1 62 TRP HZ2 5.000 . 6.000 4.424 2.156 5.139 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 46 LYS QE 1 62 TRP HZ2 5.000 . 6.000 4.089 3.382 4.686 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 46 LYS QE 1 62 TRP HH2 5.000 . 6.000 5.048 4.513 5.383 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 18 PHE QE 1 46 LYS QG 5.000 . 8.400 5.174 4.767 6.227 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 46 LYS QG 1 62 TRP HH2 5.000 . 6.000 4.559 3.767 5.129 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 46 LYS QG 1 62 TRP HZ2 5.000 . 6.000 4.252 1.988 4.912 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 18 PHE HZ 1 47 VAL HA 5.000 . 5.000 4.853 4.593 5.026 0.026 13 0 "[ . 1 . 2 . 3]" 1
137 1 47 VAL HA 1 62 TRP HH2 5.000 . 5.000 5.013 4.859 5.070 0.070 20 0 "[ . 1 . 2 . 3]" 1
138 1 47 VAL HA 1 83 PHE QD 5.000 . 7.400 3.320 2.949 3.785 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 47 VAL HA 1 83 PHE QE 5.000 . 7.400 3.264 2.990 4.494 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 39 TRP HH2 1 47 VAL HB 5.000 . 5.000 5.114 5.089 5.157 0.157 29 0 "[ . 1 . 2 . 3]" 1
141 1 47 VAL HB 1 62 TRP HE3 5.000 . 5.000 3.152 2.888 3.549 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 47 VAL HB 1 62 TRP HH2 5.000 . 5.000 3.724 3.419 3.982 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 47 VAL HB 1 62 TRP HZ3 5.000 . 5.000 2.157 2.014 2.352 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 41 PHE QE 1 47 VAL QG 5.000 . 9.800 2.762 2.563 2.958 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 47 VAL QG 1 62 TRP HH2 5.000 . 7.400 4.138 3.948 4.301 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 47 VAL QG 1 62 TRP HZ2 5.000 . 7.400 4.947 4.821 5.123 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 47 VAL QG 1 62 TRP HZ3 5.000 . 7.400 3.103 2.983 3.268 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 47 VAL QG 1 83 PHE QD 5.000 . 9.800 1.961 1.833 2.339 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 47 VAL QG 1 83 PHE QE 5.000 . 9.800 2.143 1.876 2.444 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 22 TRP HD1 1 47 VAL QG 5.000 . 7.400 5.062 4.948 5.214 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 39 TRP HH2 1 47 VAL QG 5.000 . 7.400 3.020 2.929 3.262 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 39 TRP HZ3 1 47 VAL QG 5.000 . 7.400 3.120 3.017 3.394 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 41 PHE HZ 1 47 VAL QG 5.000 . 7.400 3.664 3.206 4.029 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 47 VAL QG 1 83 PHE HZ 5.000 . 7.400 3.179 3.048 3.531 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 49 SER QB 1 51 TRP HE3 5.000 . 6.000 3.574 3.050 4.081 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 49 SER QB 1 51 TRP HH2 5.000 . 6.000 5.185 4.280 5.424 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 50 ALA HA 1 51 TRP HE3 5.000 . 5.000 3.925 3.835 4.064 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 50 ALA MB 1 51 TRP HE3 5.000 . 6.000 5.075 5.058 5.093 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 50 ALA MB 1 83 PHE QD 5.000 . 8.400 3.726 3.363 4.162 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 50 ALA MB 1 83 PHE QE 5.000 . 8.400 5.227 4.980 5.697 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 51 TRP HA 1 51 TRP HD1 5.000 . 5.000 4.363 4.293 4.428 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 51 TRP HA 1 51 TRP HE3 5.000 . 5.000 4.333 4.236 4.432 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 51 TRP HD1 1 52 ASP HA 5.000 . 5.000 5.018 4.811 5.073 0.073 23 0 "[ . 1 . 2 . 3]" 1
164 1 35 TRP HH2 1 53 ALA HA 5.000 . 5.000 3.500 3.216 3.811 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 35 TRP HZ2 1 53 ALA HA 5.000 . 5.000 4.589 4.168 5.013 0.013 8 0 "[ . 1 . 2 . 3]" 1
166 1 35 TRP HZ3 1 53 ALA HA 5.000 . 5.000 5.037 5.008 5.087 0.087 23 0 "[ . 1 . 2 . 3]" 1
167 1 35 TRP HH2 1 53 ALA MB 4.000 . 5.000 2.128 1.919 2.459 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 35 TRP HZ2 1 53 ALA MB 5.000 . 6.000 3.996 3.641 4.375 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 35 TRP HZ3 1 53 ALA MB 5.000 . 6.000 3.186 3.046 3.445 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 39 TRP HH2 1 55 VAL HA 5.000 . 5.000 4.924 4.739 5.025 0.025 20 0 "[ . 1 . 2 . 3]" 1
171 1 55 VAL HB 1 62 TRP HE3 5.000 . 5.000 4.190 3.890 4.541 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 39 TRP HH2 1 55 VAL QG 5.000 . 7.400 2.293 1.977 2.718 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 39 TRP HZ3 1 55 VAL QG 5.000 . 7.400 3.142 2.916 3.372 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 55 VAL QG 1 62 TRP HE3 4.000 . 6.400 1.922 1.877 2.020 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 55 VAL QG 1 62 TRP HZ3 5.000 . 7.400 2.660 2.117 3.076 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 22 TRP HD1 1 55 VAL QG 5.000 . 7.400 4.553 4.299 4.887 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 57 ASN HA 1 61 HIS HD2 5.000 . 5.000 4.918 4.613 5.032 0.032 19 0 "[ . 1 . 2 . 3]" 1
178 1 57 ASN HA 1 62 TRP HD1 5.000 . 5.000 4.435 4.290 4.614 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 57 ASN HA 1 62 TRP HE3 5.000 . 5.000 3.756 3.570 3.944 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 57 ASN QB 1 62 TRP HE3 5.000 . 6.000 3.470 3.398 3.641 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 57 ASN QB 1 62 TRP HZ2 5.000 . 6.000 2.913 2.849 3.026 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 60 ASP HA 1 62 TRP HD1 5.000 . 5.000 4.323 4.178 4.434 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 61 HIS HA 1 61 HIS HD2 5.000 . 5.000 4.239 4.093 4.365 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 61 HIS HA 1 62 TRP HD1 5.000 . 5.000 3.095 2.911 3.333 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 61 HIS HD2 1 62 TRP HA 5.000 . 5.000 3.397 3.251 3.711 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 62 TRP HA 1 62 TRP HD1 5.000 . 5.000 3.635 3.591 3.724 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 62 TRP HA 1 62 TRP HE3 5.000 . 5.000 3.853 3.722 3.952 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 39 TRP HH2 1 62 TRP QB 5.000 . 6.000 3.642 3.596 3.687 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 39 TRP HZ3 1 62 TRP QB 5.000 . 6.000 1.916 1.881 1.957 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 39 TRP HH2 1 62 TRP HE3 5.000 . 5.000 4.393 4.079 4.559 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 39 TRP HE3 1 63 THR HA 5.000 . 5.000 5.067 5.017 5.117 0.117 25 0 "[ . 1 . 2 . 3]" 1
192 1 39 TRP HZ3 1 63 THR HA 5.000 . 5.000 4.921 4.861 5.002 0.002 20 0 "[ . 1 . 2 . 3]" 1
193 1 61 HIS HD2 1 63 THR HA 5.000 . 5.000 4.938 4.559 5.019 0.019 8 0 "[ . 1 . 2 . 3]" 1
194 1 61 HIS HD2 1 63 THR HB 5.000 . 5.000 3.825 3.214 4.619 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 61 HIS HD2 1 63 THR MG 5.000 . 6.000 4.103 2.977 4.996 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 22 TRP HD1 1 64 ALA MB 5.000 . 6.000 4.580 4.315 4.963 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 35 TRP HZ3 1 64 ALA MB 5.000 . 6.000 3.338 2.709 3.939 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 39 TRP HZ3 1 64 ALA MB 5.000 . 6.000 4.767 4.521 4.875 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 35 TRP HE3 1 65 LYS HA 5.000 . 5.000 4.395 3.985 4.855 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 35 TRP HH2 1 65 LYS HA 5.000 . 5.000 4.873 4.462 5.018 0.018 11 0 "[ . 1 . 2 . 3]" 1
201 1 35 TRP HZ3 1 65 LYS HA 5.000 . 5.000 4.208 4.006 4.630 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 35 TRP HH2 1 66 ASN HA 5.000 . 5.000 5.050 4.996 5.107 0.107 14 0 "[ . 1 . 2 . 3]" 1
203 1 35 TRP HZ2 1 66 ASN HA 5.000 . 5.000 4.795 4.621 4.946 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 35 TRP HH2 1 66 ASN QB 5.000 . 6.000 2.616 2.420 2.761 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 35 TRP HZ2 1 66 ASN QB 5.000 . 6.000 2.112 1.893 2.325 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 67 VAL HA 1 69 TRP HH2 5.000 . 5.000 4.999 4.849 5.092 0.092 27 0 "[ . 1 . 2 . 3]" 1
207 1 67 VAL HA 1 69 TRP HZ2 5.000 . 5.000 4.035 3.758 4.153 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 35 TRP HD1 1 67 VAL HB 5.000 . 5.000 4.871 4.413 5.057 0.057 9 0 "[ . 1 . 2 . 3]" 1
209 1 67 VAL QG 1 69 TRP HD1 5.000 . 7.400 5.393 4.947 5.613 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 67 VAL QG 1 69 TRP HE3 5.000 . 7.400 4.768 4.183 5.584 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 67 VAL QG 1 69 TRP HH2 5.000 . 7.400 4.208 4.011 4.627 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 67 VAL QG 1 69 TRP HZ2 5.000 . 7.400 4.105 3.487 4.304 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 67 VAL QG 1 69 TRP HZ3 5.000 . 7.400 4.539 4.142 5.255 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 35 TRP HD1 1 67 VAL QG 5.000 . 7.400 2.818 2.122 3.356 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 69 TRP HA 1 69 TRP HD1 5.000 . 5.000 4.116 4.001 4.228 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 69 TRP HA 1 69 TRP HE3 5.000 . 5.000 4.576 4.459 4.686 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 69 TRP QB 1 69 TRP HZ3 5.000 . 6.000 4.785 4.750 4.827 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 69 TRP HZ3 1 70 ASN HA 5.000 . 5.000 4.742 4.488 5.213 0.213 27 0 "[ . 1 . 2 . 3]" 1
219 1 69 TRP HH2 1 70 ASN QB 5.000 . 6.000 3.941 3.743 4.244 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 69 TRP HZ2 1 70 ASN QB 5.000 . 6.000 4.812 4.662 5.339 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 69 TRP HE3 1 70 ASN QB 5.000 . 6.000 2.580 2.092 2.703 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 69 TRP HZ3 1 70 ASN QB 5.000 . 6.000 2.734 2.230 2.795 . 0 0 "[ . 1 . 2 . 3]" 1
223 1 35 TRP HD1 1 73 LEU QD 5.000 . 7.400 2.427 1.894 3.238 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 35 TRP HD1 1 79 VAL HB 5.000 . 5.000 4.981 4.449 5.063 0.063 23 0 "[ . 1 . 2 . 3]" 1
225 1 35 TRP HZ2 1 79 VAL QG 5.000 . 7.400 3.089 2.325 4.190 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 35 TRP HD1 1 79 VAL QG 5.000 . 7.400 3.689 2.708 4.500 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 35 TRP HH2 1 79 VAL QG 5.000 . 7.400 4.078 3.087 4.979 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 35 TRP HH2 1 81 PHE HA 5.000 . 5.000 5.033 5.001 5.067 0.067 9 0 "[ . 1 . 2 . 3]" 1
229 1 35 TRP HH2 1 81 PHE QB 5.000 . 6.000 2.492 2.438 2.593 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 35 TRP HZ2 1 81 PHE QB 5.000 . 6.000 3.898 3.434 4.378 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 51 TRP HD1 1 81 PHE QB 5.000 . 6.000 4.389 3.915 4.687 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 35 TRP HZ3 1 81 PHE QB 5.000 . 6.000 3.887 3.404 4.186 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 51 TRP HD1 1 82 GLY QA 5.000 . 6.000 3.758 3.644 4.048 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 51 TRP HZ2 1 82 GLY QA 5.000 . 6.000 3.225 3.117 3.343 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 51 TRP HH2 1 82 GLY QA 5.000 . 6.000 5.233 5.095 5.304 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 51 TRP HD1 1 83 PHE HA 5.000 . 5.000 5.063 5.028 5.124 0.124 9 0 "[ . 1 . 2 . 3]" 1
237 1 51 TRP HH2 1 83 PHE HA 5.000 . 5.000 3.843 3.513 4.212 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 51 TRP HZ2 1 83 PHE HA 5.000 . 5.000 3.774 3.527 4.050 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 51 TRP HZ2 1 83 PHE QB 5.000 . 6.000 5.201 5.001 5.400 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 14 TRP HH2 1 84 ASN HA 5.000 . 5.000 3.217 2.618 3.415 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 14 TRP HZ2 1 84 ASN HA 5.000 . 5.000 4.550 3.949 4.940 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 14 TRP HZ3 1 84 ASN HA 5.000 . 5.000 5.002 4.648 5.057 0.057 19 0 "[ . 1 . 2 . 3]" 1
243 1 18 PHE QD 1 84 ASN HA 5.000 . 7.400 5.121 4.791 5.448 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 51 TRP HH2 1 84 ASN HA 5.000 . 5.000 4.056 3.482 4.646 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 83 PHE QD 1 84 ASN HA 5.000 . 7.400 3.469 3.036 4.074 . 0 0 "[ . 1 . 2 . 3]" 1
246 1 83 PHE QE 1 84 ASN HA 5.000 . 7.400 4.479 4.319 4.902 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 14 TRP HH2 1 84 ASN QB 5.000 . 6.000 2.406 1.927 3.485 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 14 TRP HZ2 1 84 ASN QB 5.000 . 6.000 2.875 1.980 3.592 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 14 TRP HZ3 1 84 ASN QB 5.000 . 6.000 4.559 3.938 5.421 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 51 TRP HH2 1 84 ASN QB 5.000 . 6.000 3.112 2.074 4.044 . 0 0 "[ . 1 . 2 . 3]" 1
251 1 18 PHE QE 1 85 GLY QA 5.000 . 8.400 2.949 2.375 3.450 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 18 PHE HZ 1 85 GLY QA 5.000 . 6.000 3.187 2.949 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
253 1 83 PHE QE 1 85 GLY QA 5.000 . 8.400 2.810 2.391 3.963 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 18 PHE QD 1 85 GLY QA 5.000 . 8.400 3.954 3.604 4.320 . 0 0 "[ . 1 . 2 . 3]" 1
255 1 18 PHE QD 1 88 PRO HA 5.000 . 7.400 4.910 4.541 5.394 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 18 PHE QE 1 89 GLY QA 5.000 . 8.400 2.861 2.800 3.083 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 18 PHE HZ 1 89 GLY QA 5.000 . 6.000 3.144 2.842 3.656 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 8 PHE HZ 1 90 SER HA 5.000 . 5.000 4.370 3.947 5.005 0.005 9 0 "[ . 1 . 2 . 3]" 1
259 1 8 PHE QE 1 90 SER QB 5.000 . 8.400 5.369 4.627 5.985 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 22 TRP HZ2 1 91 PRO HA 5.000 . 5.000 5.008 4.926 5.042 0.042 24 0 "[ . 1 . 2 . 3]" 1
261 1 41 PHE QE 1 91 PRO HA 5.000 . 7.400 2.622 1.997 3.613 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 22 TRP HZ2 1 91 PRO QB 5.000 . 6.000 2.470 2.353 2.527 . 0 0 "[ . 1 . 2 . 3]" 1
263 1 41 PHE HZ 1 91 PRO QB 5.000 . 6.000 2.602 2.339 3.020 . 0 0 "[ . 1 . 2 . 3]" 1
264 1 18 PHE HZ 1 91 PRO QB 5.000 . 6.000 5.016 4.873 5.055 . 0 0 "[ . 1 . 2 . 3]" 1
265 1 22 TRP HH2 1 91 PRO QB 5.000 . 6.000 2.833 2.592 3.171 . 0 0 "[ . 1 . 2 . 3]" 1
266 1 39 TRP HE3 1 91 PRO QB 5.000 . 6.000 4.591 4.155 4.919 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 41 PHE QE 1 91 PRO QB 5.000 . 8.400 2.129 1.941 2.486 . 0 0 "[ . 1 . 2 . 3]" 1
268 1 83 PHE HZ 1 91 PRO QB 5.000 . 6.000 4.623 4.419 4.907 . 0 0 "[ . 1 . 2 . 3]" 1
269 1 8 PHE QD 1 91 PRO QD 5.000 . 8.400 3.735 3.322 4.117 . 0 0 "[ . 1 . 2 . 3]" 1
270 1 8 PHE QE 1 91 PRO QD 5.000 . 8.400 2.659 2.313 3.170 . 0 0 "[ . 1 . 2 . 3]" 1
271 1 8 PHE HZ 1 91 PRO QD 5.000 . 6.000 2.759 2.451 3.167 . 0 0 "[ . 1 . 2 . 3]" 1
272 1 41 PHE QE 1 91 PRO QD 5.000 . 8.400 3.653 2.974 4.542 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 22 TRP HZ2 1 91 PRO QD 5.000 . 6.000 4.523 4.196 4.840 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 41 PHE HZ 1 91 PRO QD 5.000 . 6.000 4.197 3.720 4.444 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 41 PHE QE 1 91 PRO QG 5.000 . 8.400 3.786 3.718 3.979 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 41 PHE HZ 1 91 PRO QG 5.000 . 6.000 3.797 3.412 4.188 . 0 0 "[ . 1 . 2 . 3]" 1
277 1 83 PHE QE 1 91 PRO QG 5.000 . 8.400 4.895 4.568 5.342 . 0 0 "[ . 1 . 2 . 3]" 1
278 1 83 PHE HZ 1 91 PRO QG 5.000 . 6.000 4.396 3.993 4.728 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 22 TRP HH2 1 94 CYS HA 5.000 . 5.000 4.034 3.711 4.433 . 0 0 "[ . 1 . 2 . 3]" 1
280 1 39 TRP HD1 1 94 CYS HA 5.000 . 5.000 2.159 1.994 2.440 . 0 0 "[ . 1 . 2 . 3]" 1
281 1 22 TRP HH2 1 94 CYS QB 5.000 . 6.000 3.134 2.505 3.813 . 0 0 "[ . 1 . 2 . 3]" 1
282 1 39 TRP HD1 1 95 LYS QD 5.000 . 6.000 5.184 4.172 5.416 . 0 0 "[ . 1 . 2 . 3]" 1
283 1 61 HIS HE1 1 95 LYS QD 5.000 . 6.000 4.093 2.730 5.201 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 22 TRP HE3 1 96 LEU QD 5.000 . 7.400 4.902 4.468 5.128 . 0 0 "[ . 1 . 2 . 3]" 1
285 1 56 THR MG 1 63 THR MG 4.000 . 6.000 2.710 1.764 3.481 0.036 5 0 "[ . 1 . 2 . 3]" 1
286 1 59 GLY QA 1 60 ASP HA 4.000 . 5.000 3.986 3.984 3.989 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 55 VAL HA 1 64 ALA HA 4.000 . 4.000 2.146 1.976 2.281 . 0 0 "[ . 1 . 2 . 3]" 1
288 1 6 ALA MB 1 24 VAL QG 5.000 . 8.400 2.507 1.892 3.147 . 0 0 "[ . 1 . 2 . 3]" 1
289 1 14 TRP HE1 1 17 GLY QA 5.000 . 6.000 2.826 2.497 3.624 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 19 GLY QA 1 84 ASN HA 5.000 . 6.000 2.432 2.279 2.623 . 0 0 "[ . 1 . 2 . 3]" 1
291 1 23 THR HA 1 80 SER HA 4.000 . 4.000 2.649 2.261 3.007 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 6 ALA HA 1 24 VAL HA 5.000 . 5.000 2.863 2.324 3.160 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 25 LYS HA 1 78 SER HA 4.000 . 4.000 2.227 2.121 2.520 . 0 0 "[ . 1 . 2 . 3]" 1
294 1 35 TRP HE1 1 66 ASN QB 5.000 . 6.000 3.216 3.076 3.370 . 0 0 "[ . 1 . 2 . 3]" 1
295 1 35 TRP HE1 1 79 VAL QG 5.000 . 7.400 2.949 2.332 3.522 . 0 0 "[ . 1 . 2 . 3]" 1
296 1 47 VAL QG 1 55 VAL QG 5.000 . 9.800 2.037 1.832 2.250 . 0 0 "[ . 1 . 2 . 3]" 1
297 1 50 ALA HA 1 83 PHE QB 5.000 . 6.000 1.989 1.918 2.183 . 0 0 "[ . 1 . 2 . 3]" 1
298 1 51 TRP HE1 1 82 GLY QA 5.000 . 6.000 1.959 1.920 2.317 . 0 0 "[ . 1 . 2 . 3]" 1
299 1 40 ASP HA 1 61 HIS HA 5.000 . 5.000 2.602 2.233 2.788 . 0 0 "[ . 1 . 2 . 3]" 1
300 1 38 GLU HA 1 63 THR HA 5.000 . 5.000 2.061 1.983 2.177 . 0 0 "[ . 1 . 2 . 3]" 1
301 1 66 ASN HA 1 67 VAL QG 5.000 . 7.400 4.294 4.165 4.935 . 0 0 "[ . 1 . 2 . 3]" 1
302 1 24 VAL QG 1 79 VAL QG 5.000 . 9.800 3.076 2.233 3.742 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 4 ALA HA 1 26 ASN HA 5.000 . 5.000 2.513 2.137 2.793 . 0 0 "[ . 1 . 2 . 3]" 1
304 1 6 ALA MB 1 24 VAL HA 5.000 . 6.000 2.656 2.136 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 8 PHE HA 1 22 TRP HA 5.000 . 5.000 2.874 2.712 3.002 . 0 0 "[ . 1 . 2 . 3]" 1
306 1 10 LYS HA 1 20 GLY QA 5.000 . 6.000 3.347 2.892 3.870 . 0 0 "[ . 1 . 2 . 3]" 1
307 1 8 PHE QE 1 10 LYS QB 5.000 . 8.400 4.738 4.329 5.312 . 0 0 "[ . 1 . 2 . 3]" 1
308 1 15 GLY QA 1 16 THR MG 5.000 . 7.000 3.680 3.504 3.842 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 22 TRP QB 1 81 PHE QD 5.000 . 8.400 3.356 3.244 3.466 . 0 0 "[ . 1 . 2 . 3]" 1
310 1 36 THR HA 1 65 LYS HA 5.000 . 5.000 3.112 2.902 3.377 . 0 0 "[ . 1 . 2 . 3]" 1
311 1 24 VAL QG 1 37 VAL QG 4.000 . 8.800 2.240 1.716 2.974 0.084 17 0 "[ . 1 . 2 . 3]" 1
312 1 39 TRP HA 1 94 CYS HA 5.000 . 5.000 3.478 3.014 3.832 . 0 0 "[ . 1 . 2 . 3]" 1
313 1 45 THR MG 1 88 PRO QD 5.000 . 7.000 2.271 1.865 3.521 . 0 0 "[ . 1 . 2 . 3]" 1
314 1 46 LYS HA 1 46 LYS QE 5.000 . 6.000 4.422 4.078 4.736 . 0 0 "[ . 1 . 2 . 3]" 1
315 1 47 VAL HB 1 83 PHE QD 5.000 . 7.400 4.475 4.290 4.721 . 0 0 "[ . 1 . 2 . 3]" 1
316 1 53 ALA HA 1 66 ASN HA 5.000 . 5.000 3.096 2.566 3.415 . 0 0 "[ . 1 . 2 . 3]" 1
317 1 50 ALA MB 1 53 ALA MB 5.000 . 7.000 3.458 3.218 3.688 . 0 0 "[ . 1 . 2 . 3]" 1
318 1 53 ALA MB 1 66 ASN HA 5.000 . 6.000 4.417 4.131 4.611 . 0 0 "[ . 1 . 2 . 3]" 1
319 1 53 ALA MB 1 81 PHE QB 5.000 . 7.000 1.944 1.815 2.314 . 0 0 "[ . 1 . 2 . 3]" 1
320 1 57 ASN HA 1 62 TRP HA 5.000 . 5.000 2.412 2.334 2.496 . 0 0 "[ . 1 . 2 . 3]" 1
321 1 57 ASN QB 1 62 TRP HA 5.000 . 6.000 3.970 3.786 4.156 . 0 0 "[ . 1 . 2 . 3]" 1
322 1 35 TRP HD1 1 66 ASN QB 5.000 . 6.000 5.033 4.739 5.431 . 0 0 "[ . 1 . 2 . 3]" 1
323 1 74 ALA HA 1 75 PRO HA 5.000 . 5.000 4.387 4.386 4.389 . 0 0 "[ . 1 . 2 . 3]" 1
324 1 74 ALA MB 1 75 PRO HA 5.000 . 6.000 4.354 4.334 4.375 . 0 0 "[ . 1 . 2 . 3]" 1
325 1 74 ALA MB 1 75 PRO QB 5.000 . 7.000 4.405 4.367 4.448 . 0 0 "[ . 1 . 2 . 3]" 1
326 1 74 ALA MB 1 75 PRO QD 5.000 . 7.000 1.995 1.912 2.068 . 0 0 "[ . 1 . 2 . 3]" 1
327 1 74 ALA MB 1 75 PRO QG 4.000 . 6.000 3.447 3.368 3.506 . 0 0 "[ . 1 . 2 . 3]" 1
328 1 74 ALA HA 1 75 PRO QD 5.000 . 6.000 2.169 2.149 2.188 . 0 0 "[ . 1 . 2 . 3]" 1
329 1 74 ALA HA 1 75 PRO QG 5.000 . 6.000 4.087 4.067 4.107 . 0 0 "[ . 1 . 2 . 3]" 1
330 1 50 ALA HA 1 83 PHE HA 4.000 . 4.000 2.408 2.074 2.677 . 0 0 "[ . 1 . 2 . 3]" 1
331 1 50 ALA MB 1 83 PHE HA 5.000 . 6.000 3.821 3.491 4.085 . 0 0 "[ . 1 . 2 . 3]" 1
332 1 50 ALA MB 1 83 PHE QB 5.000 . 7.000 2.296 1.965 2.668 . 0 0 "[ . 1 . 2 . 3]" 1
333 1 21 SER HA 1 83 PHE QE 5.000 . 7.400 4.847 3.550 6.019 . 0 0 "[ . 1 . 2 . 3]" 1
334 1 83 PHE QD 1 85 GLY QA 5.000 . 8.400 3.507 3.363 4.035 . 0 0 "[ . 1 . 2 . 3]" 1
335 1 39 TRP HD1 1 91 PRO QB 5.000 . 6.000 4.740 4.371 4.980 . 0 0 "[ . 1 . 2 . 3]" 1
336 1 37 VAL HA 1 96 LEU HA 5.000 . 5.000 2.648 2.164 2.986 . 0 0 "[ . 1 . 2 . 3]" 1
337 1 3 SER HA 1 4 ALA HA 5.000 . 5.000 4.360 4.321 4.404 . 0 0 "[ . 1 . 2 . 3]" 1
338 1 4 ALA MB 1 26 ASN HA 5.000 . 6.000 2.704 1.941 3.678 . 0 0 "[ . 1 . 2 . 3]" 1
339 1 6 ALA HA 1 24 VAL QG 5.000 . 7.400 3.734 3.241 4.107 . 0 0 "[ . 1 . 2 . 3]" 1
340 1 6 ALA HA 1 96 LEU QD 5.000 . 7.400 3.672 2.884 3.919 . 0 0 "[ . 1 . 2 . 3]" 1
341 1 6 ALA MB 1 37 VAL QG 4.000 . 7.400 2.978 2.340 3.740 . 0 0 "[ . 1 . 2 . 3]" 1
342 1 6 ALA MB 1 101 CYS QB 5.000 . 7.000 3.836 3.117 4.944 . 0 0 "[ . 1 . 2 . 3]" 1
343 1 8 PHE QB 1 22 TRP HA 5.000 . 6.000 4.689 4.540 4.886 . 0 0 "[ . 1 . 2 . 3]" 1
344 1 8 PHE QD 1 91 PRO QG 5.000 . 8.400 3.104 2.842 3.308 . 0 0 "[ . 1 . 2 . 3]" 1
345 1 8 PHE QE 1 22 TRP QB 5.000 . 8.400 5.927 5.607 6.083 . 0 0 "[ . 1 . 2 . 3]" 1
346 1 8 PHE QE 1 90 SER HA 5.000 . 7.400 3.659 3.305 4.347 . 0 0 "[ . 1 . 2 . 3]" 1
347 1 8 PHE QE 1 91 PRO QG 5.000 . 8.400 2.719 2.352 2.980 . 0 0 "[ . 1 . 2 . 3]" 1
348 1 10 LYS QD 1 11 THR HA 5.000 . 6.000 4.353 3.920 5.175 . 0 0 "[ . 1 . 2 . 3]" 1
349 1 10 LYS QD 1 12 SER HA 5.000 . 6.000 3.796 2.918 5.295 . 0 0 "[ . 1 . 2 . 3]" 1
350 1 10 LYS QD 1 13 ASP QB 5.000 . 7.000 3.839 3.346 4.856 . 0 0 "[ . 1 . 2 . 3]" 1
351 1 10 LYS QD 1 18 PHE QB 5.000 . 7.000 3.879 2.872 4.435 . 0 0 "[ . 1 . 2 . 3]" 1
352 1 10 LYS QG 1 13 ASP QB 5.000 . 7.000 4.791 4.434 5.402 . 0 0 "[ . 1 . 2 . 3]" 1
353 1 10 LYS QG 1 18 PHE QB 5.000 . 7.000 4.302 3.771 4.923 . 0 0 "[ . 1 . 2 . 3]" 1
354 1 11 THR MG 1 21 SER HA 5.000 . 6.000 4.736 4.206 4.925 . 0 0 "[ . 1 . 2 . 3]" 1
355 1 11 THR MG 1 21 SER QB 5.000 . 7.000 3.515 2.843 3.959 . 0 0 "[ . 1 . 2 . 3]" 1
356 1 11 THR HA 1 12 SER HA 5.000 . 5.000 4.758 4.734 4.781 . 0 0 "[ . 1 . 2 . 3]" 1
357 1 13 ASP HA 1 18 PHE HA 4.000 . 4.000 2.013 1.986 2.151 . 0 0 "[ . 1 . 2 . 3]" 1
358 1 13 ASP HA 1 18 PHE QB 5.000 . 6.000 3.704 3.516 3.849 . 0 0 "[ . 1 . 2 . 3]" 1
359 1 13 ASP QB 1 18 PHE HA 5.000 . 6.000 2.351 2.086 3.009 . 0 0 "[ . 1 . 2 . 3]" 1
360 1 13 ASP QB 1 18 PHE QB 5.000 . 7.000 2.695 2.367 3.083 . 0 0 "[ . 1 . 2 . 3]" 1
361 1 14 TRP HE3 1 18 PHE HA 5.000 . 5.000 4.553 4.015 4.767 . 0 0 "[ . 1 . 2 . 3]" 1
362 1 14 TRP HZ3 1 18 PHE HA 5.000 . 5.000 4.252 3.459 4.520 . 0 0 "[ . 1 . 2 . 3]" 1
363 1 17 GLY QA 1 86 SER HA 5.000 . 6.000 2.293 1.993 2.626 . 0 0 "[ . 1 . 2 . 3]" 1
364 1 18 PHE QB 1 86 SER HA 5.000 . 6.000 4.941 4.594 5.175 . 0 0 "[ . 1 . 2 . 3]" 1
365 1 10 LYS QD 1 18 PHE QD 5.000 . 8.400 4.261 2.850 5.331 . 0 0 "[ . 1 . 2 . 3]" 1
366 1 18 PHE QD 1 86 SER HA 5.000 . 7.400 3.417 3.058 3.730 . 0 0 "[ . 1 . 2 . 3]" 1
367 1 18 PHE QE 1 86 SER HA 5.000 . 7.400 4.182 3.755 4.531 . 0 0 "[ . 1 . 2 . 3]" 1
368 1 12 SER HA 1 19 GLY QA 5.000 . 6.000 4.874 4.663 5.100 . 0 0 "[ . 1 . 2 . 3]" 1
369 1 18 PHE HA 1 19 GLY QA 5.000 . 6.000 3.891 3.887 3.904 . 0 0 "[ . 1 . 2 . 3]" 1
370 1 20 GLY QA 1 21 SER HA 5.000 . 6.000 3.937 3.932 3.979 . 0 0 "[ . 1 . 2 . 3]" 1
371 1 20 GLY QA 1 82 GLY QA 5.000 . 7.000 4.488 4.075 4.976 . 0 0 "[ . 1 . 2 . 3]" 1
372 1 20 GLY QA 1 84 ASN HA 5.000 . 6.000 4.891 4.526 5.194 . 0 0 "[ . 1 . 2 . 3]" 1
373 1 21 SER HA 1 82 GLY QA 5.000 . 6.000 2.388 2.154 2.790 . 0 0 "[ . 1 . 2 . 3]" 1
374 1 9 ALA MB 1 21 SER QB 5.000 . 7.000 2.163 1.898 2.747 . 0 0 "[ . 1 . 2 . 3]" 1
375 1 22 TRP HH2 1 91 PRO QD 5.000 . 6.000 5.053 4.568 5.403 . 0 0 "[ . 1 . 2 . 3]" 1
376 1 22 TRP HH2 1 91 PRO QG 5.000 . 6.000 3.060 2.563 3.427 . 0 0 "[ . 1 . 2 . 3]" 1
377 1 22 TRP HZ2 1 91 PRO QG 5.000 . 6.000 2.660 2.291 3.035 . 0 0 "[ . 1 . 2 . 3]" 1
378 1 23 THR HA 1 80 SER QB 5.000 . 6.000 2.494 2.065 3.123 . 0 0 "[ . 1 . 2 . 3]" 1
379 1 23 THR HB 1 24 VAL HA 5.000 . 5.000 4.761 4.501 4.980 . 0 0 "[ . 1 . 2 . 3]" 1
380 1 7 THR HB 1 23 THR MG 5.000 . 6.000 4.317 3.464 4.922 . 0 0 "[ . 1 . 2 . 3]" 1
381 1 23 THR MG 1 78 SER QB 4.000 . 6.000 4.009 3.479 4.344 . 0 0 "[ . 1 . 2 . 3]" 1
382 1 23 THR MG 1 80 SER HA 5.000 . 6.000 3.823 3.475 4.226 . 0 0 "[ . 1 . 2 . 3]" 1
383 1 24 VAL HB 1 79 VAL QG 5.000 . 7.400 2.920 1.905 3.896 . 0 0 "[ . 1 . 2 . 3]" 1
384 1 24 VAL QG 1 25 LYS HA 5.000 . 7.400 3.568 3.446 3.723 . 0 0 "[ . 1 . 2 . 3]" 1
385 1 24 VAL QG 1 35 TRP QB 5.000 . 8.400 2.401 2.008 2.933 . 0 0 "[ . 1 . 2 . 3]" 1
386 1 24 VAL QG 1 73 LEU QD 5.000 . 9.800 4.286 3.769 4.786 . 0 0 "[ . 1 . 2 . 3]" 1
387 1 24 VAL QG 1 96 LEU QD 4.000 . 8.800 2.380 1.828 2.923 . 0 0 "[ . 1 . 2 . 3]" 1
388 1 22 TRP QB 1 24 VAL QG 5.000 . 8.400 3.102 2.920 3.285 . 0 0 "[ . 1 . 2 . 3]" 1
389 1 23 THR MG 1 24 VAL QG 5.000 . 8.400 4.193 3.982 4.475 . 0 0 "[ . 1 . 2 . 3]" 1
390 1 24 VAL QG 1 80 SER HA 5.000 . 7.400 3.348 3.065 3.674 . 0 0 "[ . 1 . 2 . 3]" 1
391 1 25 LYS HA 1 73 LEU QD 5.000 . 7.400 5.387 5.076 5.474 . 0 0 "[ . 1 . 2 . 3]" 1
392 1 25 LYS HA 1 78 SER QB 5.000 . 6.000 3.307 2.828 4.069 . 0 0 "[ . 1 . 2 . 3]" 1
393 1 23 THR MG 1 25 LYS QB 5.000 . 7.000 3.437 3.195 4.023 . 0 0 "[ . 1 . 2 . 3]" 1
394 1 25 LYS QB 1 78 SER HA 5.000 . 6.000 3.679 3.117 4.106 . 0 0 "[ . 1 . 2 . 3]" 1
395 1 25 LYS HA 1 25 LYS QE 5.000 . 6.000 4.609 4.275 4.866 . 0 0 "[ . 1 . 2 . 3]" 1
396 1 25 LYS QG 1 78 SER HA 5.000 . 6.000 3.030 1.992 3.679 . 0 0 "[ . 1 . 2 . 3]" 1
397 1 26 ASN QB 1 32 LEU QD 5.000 . 8.400 2.019 1.672 2.841 0.128 29 0 "[ . 1 . 2 . 3]" 1
398 1 26 ASN QB 1 73 LEU QB 5.000 . 7.000 5.002 3.989 5.539 . 0 0 "[ . 1 . 2 . 3]" 1
399 1 26 ASN QB 1 73 LEU QD 5.000 . 8.400 3.120 2.563 3.632 . 0 0 "[ . 1 . 2 . 3]" 1
400 1 26 ASN QB 1 77 ALA MB 5.000 . 7.000 4.114 3.570 4.837 . 0 0 "[ . 1 . 2 . 3]" 1
401 1 4 ALA MB 1 26 ASN QB 5.000 . 7.000 3.018 2.066 3.932 . 0 0 "[ . 1 . 2 . 3]" 1
402 1 26 ASN HA 1 27 THR MG 5.000 . 6.000 3.941 3.485 4.959 . 0 0 "[ . 1 . 2 . 3]" 1
403 1 29 THR HA 1 75 PRO QB 5.000 . 6.000 5.327 4.987 5.414 . 0 0 "[ . 1 . 2 . 3]" 1
404 1 31 SER HA 1 74 ALA HA 5.000 . 5.000 3.836 3.210 4.440 . 0 0 "[ . 1 . 2 . 3]" 1
405 1 31 SER HA 1 75 PRO QD 5.000 . 6.000 2.470 2.003 3.034 . 0 0 "[ . 1 . 2 . 3]" 1
406 1 31 SER QB 1 75 PRO QD 5.000 . 7.000 2.925 2.159 4.123 . 0 0 "[ . 1 . 2 . 3]" 1
407 1 31 SER QB 1 74 ALA HA 5.000 . 6.000 3.993 2.475 5.260 . 0 0 "[ . 1 . 2 . 3]" 1
408 1 31 SER HA 1 32 LEU QD 5.000 . 7.400 4.155 3.213 4.813 . 0 0 "[ . 1 . 2 . 3]" 1
409 1 32 LEU QD 1 73 LEU QB 5.000 . 8.400 3.115 1.853 4.960 . 0 0 "[ . 1 . 2 . 3]" 1
410 1 32 LEU QD 1 74 ALA MB 5.000 . 8.400 4.990 4.137 5.188 . 0 0 "[ . 1 . 2 . 3]" 1
411 1 32 LEU HG 1 73 LEU QB 5.000 . 6.000 4.438 1.952 5.411 . 0 0 "[ . 1 . 2 . 3]" 1
412 1 32 LEU HG 1 73 LEU QD 5.000 . 7.400 4.133 2.625 5.376 . 0 0 "[ . 1 . 2 . 3]" 1
413 1 33 SER HA 1 72 THR HB 5.000 . 5.000 5.017 4.823 5.086 0.086 23 0 "[ . 1 . 2 . 3]" 1
414 1 32 LEU QD 1 34 SER HA 5.000 . 7.400 4.117 2.723 5.067 . 0 0 "[ . 1 . 2 . 3]" 1
415 1 32 LEU QD 1 34 SER QB 5.000 . 8.400 4.874 3.949 5.557 . 0 0 "[ . 1 . 2 . 3]" 1
416 1 35 TRP QB 1 73 LEU QD 5.000 . 8.400 3.591 2.138 4.707 . 0 0 "[ . 1 . 2 . 3]" 1
417 1 35 TRP QB 1 79 VAL QG 5.000 . 8.400 4.054 2.887 5.343 . 0 0 "[ . 1 . 2 . 3]" 1
418 1 32 LEU QD 1 35 TRP QB 5.000 . 8.400 3.242 2.352 4.205 . 0 0 "[ . 1 . 2 . 3]" 1
419 1 32 LEU QD 1 35 TRP HD1 5.000 . 7.400 4.097 2.984 5.227 . 0 0 "[ . 1 . 2 . 3]" 1
420 1 24 VAL QG 1 35 TRP HH2 5.000 . 7.400 4.392 3.717 5.079 . 0 0 "[ . 1 . 2 . 3]" 1
421 1 35 TRP HH2 1 64 ALA MB 5.000 . 6.000 4.449 3.936 4.761 . 0 0 "[ . 1 . 2 . 3]" 1
422 1 36 THR HB 1 97 ASN HA 5.000 . 5.000 4.145 3.659 4.549 . 0 0 "[ . 1 . 2 . 3]" 1
423 1 6 ALA MB 1 37 VAL HB 5.000 . 6.000 4.718 3.921 5.079 . 0 0 "[ . 1 . 2 . 3]" 1
424 1 37 VAL HB 1 64 ALA MB 5.000 . 6.000 3.542 2.389 4.705 . 0 0 "[ . 1 . 2 . 3]" 1
425 1 37 VAL QG 1 64 ALA MB 5.000 . 8.400 2.770 1.863 3.576 . 0 0 "[ . 1 . 2 . 3]" 1
426 1 38 GLU HA 1 62 TRP QB 5.000 . 6.000 4.484 4.385 4.651 . 0 0 "[ . 1 . 2 . 3]" 1
427 1 38 GLU HA 1 63 THR MG 5.000 . 6.000 4.184 3.099 4.954 . 0 0 "[ . 1 . 2 . 3]" 1
428 1 36 THR MG 1 38 GLU QB 5.000 . 7.000 3.566 2.858 4.885 . 0 0 "[ . 1 . 2 . 3]" 1
429 1 38 GLU QB 1 63 THR HA 5.000 . 6.000 2.270 1.996 2.768 . 0 0 "[ . 1 . 2 . 3]" 1
430 1 38 GLU QB 1 95 LYS QB 5.000 . 7.000 5.031 3.519 5.590 . 0 0 "[ . 1 . 2 . 3]" 1
431 1 36 THR MG 1 38 GLU QG 5.000 . 7.000 3.630 2.037 4.765 . 0 0 "[ . 1 . 2 . 3]" 1
432 1 38 GLU QG 1 63 THR HA 5.000 . 6.000 3.808 2.438 4.422 . 0 0 "[ . 1 . 2 . 3]" 1
433 1 38 GLU QG 1 63 THR MG 5.000 . 7.000 3.986 1.824 5.188 . 0 0 "[ . 1 . 2 . 3]" 1
434 1 38 GLU HA 1 39 TRP HA 5.000 . 5.000 4.461 4.409 4.504 . 0 0 "[ . 1 . 2 . 3]" 1
435 1 39 TRP QB 1 91 PRO QB 5.000 . 7.000 3.410 2.927 3.721 . 0 0 "[ . 1 . 2 . 3]" 1
436 1 39 TRP QB 1 94 CYS HA 5.000 . 6.000 2.266 1.979 2.673 . 0 0 "[ . 1 . 2 . 3]" 1
437 1 39 TRP QB 1 94 CYS QB 5.000 . 7.000 3.795 3.131 4.353 . 0 0 "[ . 1 . 2 . 3]" 1
438 1 39 TRP HE3 1 55 VAL QG 5.000 . 7.400 4.952 4.677 5.200 . 0 0 "[ . 1 . 2 . 3]" 1
439 1 40 ASP QB 1 61 HIS HA 5.000 . 6.000 4.454 3.923 4.837 . 0 0 "[ . 1 . 2 . 3]" 1
440 1 40 ASP QB 1 93 ASN QB 5.000 . 7.000 2.157 1.929 2.656 . 0 0 "[ . 1 . 2 . 3]" 1
441 1 41 PHE HA 1 42 PRO QD 5.000 . 6.000 1.995 1.960 2.027 . 0 0 "[ . 1 . 2 . 3]" 1
442 1 41 PHE HA 1 42 PRO QG 5.000 . 6.000 3.886 3.859 3.911 . 0 0 "[ . 1 . 2 . 3]" 1
443 1 41 PHE HA 1 45 THR HB 5.000 . 5.000 4.860 4.168 5.145 0.145 26 0 "[ . 1 . 2 . 3]" 1
444 1 41 PHE QB 1 45 THR HB 5.000 . 6.000 3.452 2.816 3.884 . 0 0 "[ . 1 . 2 . 3]" 1
445 1 41 PHE QD 1 45 THR HB 5.000 . 7.400 2.892 1.999 3.441 . 0 0 "[ . 1 . 2 . 3]" 1
446 1 41 PHE QE 1 45 THR MG 5.000 . 8.400 2.982 1.909 3.835 . 0 0 "[ . 1 . 2 . 3]" 1
447 1 41 PHE QE 1 46 LYS HA 5.000 . 7.400 4.526 3.407 5.150 . 0 0 "[ . 1 . 2 . 3]" 1
448 1 41 PHE QE 1 90 SER HA 5.000 . 7.400 5.753 5.084 6.853 . 0 0 "[ . 1 . 2 . 3]" 1
449 1 41 PHE HA 1 42 PRO HA 5.000 . 5.000 4.630 4.614 4.644 . 0 0 "[ . 1 . 2 . 3]" 1
450 1 41 PHE QB 1 42 PRO QD 5.000 . 7.000 3.781 3.770 3.796 . 0 0 "[ . 1 . 2 . 3]" 1
451 1 44 GLY QA 1 45 THR HA 5.000 . 6.000 3.940 3.938 3.942 . 0 0 "[ . 1 . 2 . 3]" 1
452 1 45 THR HA 1 87 GLY QA 5.000 . 6.000 2.968 2.674 3.312 . 0 0 "[ . 1 . 2 . 3]" 1
453 1 45 THR HA 1 88 PRO QD 5.000 . 6.000 3.333 3.013 3.586 . 0 0 "[ . 1 . 2 . 3]" 1
454 1 41 PHE HA 1 45 THR MG 5.000 . 6.000 4.696 4.498 5.009 . 0 0 "[ . 1 . 2 . 3]" 1
455 1 41 PHE QB 1 45 THR MG 5.000 . 7.000 4.029 3.708 4.320 . 0 0 "[ . 1 . 2 . 3]" 1
456 1 46 LYS HA 1 47 VAL QG 5.000 . 7.400 3.704 3.657 3.753 . 0 0 "[ . 1 . 2 . 3]" 1
457 1 47 VAL HA 1 85 GLY QA 5.000 . 6.000 2.275 2.074 2.419 . 0 0 "[ . 1 . 2 . 3]" 1
458 1 47 VAL QG 1 48 THR HA 5.000 . 7.400 4.183 3.928 4.261 . 0 0 "[ . 1 . 2 . 3]" 1
459 1 47 VAL QG 1 49 SER HA 5.000 . 7.400 3.639 3.405 4.056 . 0 0 "[ . 1 . 2 . 3]" 1
460 1 47 VAL QG 1 50 ALA HA 5.000 . 7.400 3.414 3.164 3.626 . 0 0 "[ . 1 . 2 . 3]" 1
461 1 47 VAL QG 1 83 PHE HA 5.000 . 7.400 4.215 3.844 4.529 . 0 0 "[ . 1 . 2 . 3]" 1
462 1 47 VAL QG 1 83 PHE QB 4.000 . 7.400 2.349 1.849 2.713 . 0 0 "[ . 1 . 2 . 3]" 1
463 1 47 VAL QG 1 50 ALA MB 5.000 . 8.400 2.244 2.086 2.381 . 0 0 "[ . 1 . 2 . 3]" 1
464 1 47 VAL QG 1 55 VAL HB 5.000 . 7.400 2.694 2.424 3.114 . 0 0 "[ . 1 . 2 . 3]" 1
465 1 47 VAL QG 1 62 TRP QB 5.000 . 8.400 3.617 3.466 3.895 . 0 0 "[ . 1 . 2 . 3]" 1
466 1 47 VAL QG 1 85 GLY QA 5.000 . 8.400 2.985 2.763 3.138 . 0 0 "[ . 1 . 2 . 3]" 1
467 1 47 VAL HA 1 48 THR HB 5.000 . 5.000 4.796 4.575 5.016 0.016 28 0 "[ . 1 . 2 . 3]" 1
468 1 48 THR MG 1 85 GLY QA 5.000 . 7.000 3.950 1.986 4.760 . 0 0 "[ . 1 . 2 . 3]" 1
469 1 49 SER HA 1 50 ALA MB 5.000 . 6.000 3.853 3.763 3.929 . 0 0 "[ . 1 . 2 . 3]" 1
470 1 50 ALA HA 1 55 VAL QG 5.000 . 7.400 3.743 3.431 4.033 . 0 0 "[ . 1 . 2 . 3]" 1
471 1 50 ALA MB 1 51 TRP HA 5.000 . 6.000 3.969 3.751 4.115 . 0 0 "[ . 1 . 2 . 3]" 1
472 1 50 ALA MB 1 55 VAL HB 5.000 . 6.000 2.414 1.925 2.961 . 0 0 "[ . 1 . 2 . 3]" 1
473 1 51 TRP HA 1 52 ASP HA 5.000 . 5.000 4.426 4.408 4.467 . 0 0 "[ . 1 . 2 . 3]" 1
474 1 51 TRP QB 1 52 ASP HA 5.000 . 6.000 4.474 4.343 4.555 . 0 0 "[ . 1 . 2 . 3]" 1
475 1 51 TRP HD1 1 52 ASP QB 5.000 . 6.000 2.531 2.202 2.845 . 0 0 "[ . 1 . 2 . 3]" 1
476 1 52 ASP QB 1 81 PHE HA 5.000 . 6.000 2.668 2.429 2.889 . 0 0 "[ . 1 . 2 . 3]" 1
477 1 52 ASP QB 1 81 PHE QB 5.000 . 7.000 2.497 1.966 2.826 . 0 0 "[ . 1 . 2 . 3]" 1
478 1 53 ALA HA 1 64 ALA MB 5.000 . 6.000 4.396 3.931 4.866 . 0 0 "[ . 1 . 2 . 3]" 1
479 1 53 ALA MB 1 64 ALA HA 5.000 . 6.000 3.979 3.636 4.321 . 0 0 "[ . 1 . 2 . 3]" 1
480 1 53 ALA MB 1 64 ALA MB 5.000 . 7.000 2.396 2.039 2.866 . 0 0 "[ . 1 . 2 . 3]" 1
481 1 53 ALA MB 1 81 PHE HA 5.000 . 6.000 4.033 3.827 4.477 . 0 0 "[ . 1 . 2 . 3]" 1
482 1 54 THR HB 1 65 LYS QB 5.000 . 6.000 4.144 3.138 4.635 . 0 0 "[ . 1 . 2 . 3]" 1
483 1 54 THR MG 1 64 ALA HA 5.000 . 6.000 4.800 4.440 4.912 . 0 0 "[ . 1 . 2 . 3]" 1
484 1 54 THR MG 1 65 LYS QB 5.000 . 7.000 4.869 3.996 5.169 . 0 0 "[ . 1 . 2 . 3]" 1
485 1 50 ALA MB 1 55 VAL HA 5.000 . 6.000 4.271 3.947 4.563 . 0 0 "[ . 1 . 2 . 3]" 1
486 1 54 THR HA 1 55 VAL HA 5.000 . 5.000 4.446 4.413 4.480 . 0 0 "[ . 1 . 2 . 3]" 1
487 1 55 VAL HB 1 56 THR HA 5.000 . 5.000 4.760 4.544 4.903 . 0 0 "[ . 1 . 2 . 3]" 1
488 1 55 VAL HB 1 64 ALA HA 5.000 . 5.000 4.948 4.685 5.085 0.085 29 0 "[ . 1 . 2 . 3]" 1
489 1 55 VAL QG 1 62 TRP HA 5.000 . 7.400 4.329 4.053 4.516 . 0 0 "[ . 1 . 2 . 3]" 1
490 1 55 VAL QG 1 56 THR HA 5.000 . 7.400 3.698 3.426 3.903 . 0 0 "[ . 1 . 2 . 3]" 1
491 1 55 VAL QG 1 64 ALA HA 5.000 . 7.400 2.870 2.648 3.000 . 0 0 "[ . 1 . 2 . 3]" 1
492 1 55 VAL QG 1 64 ALA MB 4.000 . 7.400 2.010 1.698 2.358 0.102 11 0 "[ . 1 . 2 . 3]" 1
493 1 56 THR MG 1 57 ASN HA 5.000 . 6.000 3.649 3.471 4.515 . 0 0 "[ . 1 . 2 . 3]" 1
494 1 56 THR MG 1 63 THR HB 5.000 . 6.000 3.583 2.077 4.892 . 0 0 "[ . 1 . 2 . 3]" 1
495 1 58 SER QB 1 61 HIS QB 5.000 . 7.000 3.164 2.916 3.611 . 0 0 "[ . 1 . 2 . 3]" 1
496 1 40 ASP HA 1 61 HIS QB 5.000 . 6.000 3.907 3.612 4.187 . 0 0 "[ . 1 . 2 . 3]" 1
497 1 55 VAL QG 1 62 TRP HH2 5.000 . 7.400 4.661 4.223 4.968 . 0 0 "[ . 1 . 2 . 3]" 1
498 1 57 ASN QB 1 62 TRP HH2 5.000 . 6.000 2.983 2.908 3.051 . 0 0 "[ . 1 . 2 . 3]" 1
499 1 38 GLU HA 1 63 THR HB 5.000 . 5.000 4.341 3.612 5.023 0.023 30 0 "[ . 1 . 2 . 3]" 1
500 1 63 THR MG 1 65 LYS QB 5.000 . 7.000 4.221 3.064 5.041 . 0 0 "[ . 1 . 2 . 3]" 1
501 1 64 ALA HA 1 65 LYS QB 5.000 . 6.000 4.510 4.259 4.731 . 0 0 "[ . 1 . 2 . 3]" 1
502 1 55 VAL HB 1 64 ALA MB 5.000 . 6.000 4.438 3.879 4.877 . 0 0 "[ . 1 . 2 . 3]" 1
503 1 36 THR MG 1 65 LYS HA 5.000 . 6.000 3.498 2.448 4.134 . 0 0 "[ . 1 . 2 . 3]" 1
504 1 64 ALA HA 1 65 LYS HA 5.000 . 5.000 4.412 4.386 4.452 . 0 0 "[ . 1 . 2 . 3]" 1
505 1 64 ALA MB 1 65 LYS HA 5.000 . 6.000 4.001 3.919 4.095 . 0 0 "[ . 1 . 2 . 3]" 1
506 1 36 THR MG 1 65 LYS QB 5.000 . 7.000 2.654 1.931 3.962 . 0 0 "[ . 1 . 2 . 3]" 1
507 1 65 LYS QB 1 66 ASN HA 5.000 . 6.000 4.262 4.028 4.563 . 0 0 "[ . 1 . 2 . 3]" 1
508 1 54 THR HB 1 65 LYS QD 5.000 . 6.000 3.002 1.937 3.649 . 0 0 "[ . 1 . 2 . 3]" 1
509 1 53 ALA HA 1 66 ASN QB 5.000 . 6.000 2.595 2.072 3.086 . 0 0 "[ . 1 . 2 . 3]" 1
510 1 67 VAL QG 1 71 GLY QA 5.000 . 8.400 2.481 1.928 2.831 . 0 0 "[ . 1 . 2 . 3]" 1
511 1 67 VAL QG 1 73 LEU QD 5.000 . 9.800 2.758 2.208 3.322 . 0 0 "[ . 1 . 2 . 3]" 1
512 1 67 VAL HA 1 68 GLY QA 5.000 . 6.000 4.232 4.218 4.239 . 0 0 "[ . 1 . 2 . 3]" 1
513 1 69 TRP QB 1 70 ASN HA 5.000 . 6.000 4.229 4.127 4.422 . 0 0 "[ . 1 . 2 . 3]" 1
514 1 69 TRP HE3 1 70 ASN HA 5.000 . 5.000 3.418 3.213 3.879 . 0 0 "[ . 1 . 2 . 3]" 1
515 1 70 ASN QB 1 71 GLY QA 5.000 . 7.000 3.848 3.664 4.526 . 0 0 "[ . 1 . 2 . 3]" 1
516 1 71 GLY QA 1 72 THR HB 5.000 . 6.000 4.968 4.614 5.522 . 0 0 "[ . 1 . 2 . 3]" 1
517 1 70 ASN QB 1 72 THR MG 5.000 . 7.000 2.561 1.889 5.264 . 0 0 "[ . 1 . 2 . 3]" 1
518 1 73 LEU HA 1 74 ALA MB 5.000 . 6.000 3.968 3.855 4.068 . 0 0 "[ . 1 . 2 . 3]" 1
519 1 32 LEU QB 1 73 LEU QD 5.000 . 8.400 2.525 1.736 4.250 0.064 9 0 "[ . 1 . 2 . 3]" 1
520 1 73 LEU QD 1 74 ALA MB 5.000 . 8.400 3.225 2.730 3.940 . 0 0 "[ . 1 . 2 . 3]" 1
521 1 73 LEU QD 1 74 ALA HA 5.000 . 7.400 4.125 3.785 5.043 . 0 0 "[ . 1 . 2 . 3]" 1
522 1 30 THR HA 1 75 PRO HA 5.000 . 5.000 4.850 3.860 5.047 0.047 27 0 "[ . 1 . 2 . 3]" 1
523 1 30 THR HA 1 75 PRO QB 5.000 . 6.000 3.048 2.314 3.774 . 0 0 "[ . 1 . 2 . 3]" 1
524 1 73 LEU QD 1 75 PRO QD 5.000 . 8.400 4.784 4.441 5.646 . 0 0 "[ . 1 . 2 . 3]" 1
525 1 74 ALA MB 1 76 GLY QA 5.000 . 7.000 3.849 3.752 3.935 . 0 0 "[ . 1 . 2 . 3]" 1
526 1 74 ALA MB 1 77 ALA MB 4.000 . 6.000 3.073 2.714 3.542 . 0 0 "[ . 1 . 2 . 3]" 1
527 1 77 ALA MB 1 78 SER HA 5.000 . 6.000 3.883 3.788 3.981 . 0 0 "[ . 1 . 2 . 3]" 1
528 1 25 LYS QG 1 78 SER QB 5.000 . 7.000 2.711 1.808 3.839 . 0 0 "[ . 1 . 2 . 3]" 1
529 1 78 SER QB 1 79 VAL HA 5.000 . 6.000 4.318 3.986 4.796 . 0 0 "[ . 1 . 2 . 3]" 1
530 1 24 VAL HB 1 79 VAL HA 5.000 . 5.000 5.014 4.999 5.041 0.041 29 0 "[ . 1 . 2 . 3]" 1
531 1 78 SER HA 1 79 VAL HA 5.000 . 5.000 4.412 4.402 4.423 . 0 0 "[ . 1 . 2 . 3]" 1
532 1 79 VAL HA 1 80 SER HA 5.000 . 5.000 4.404 4.394 4.429 . 0 0 "[ . 1 . 2 . 3]" 1
533 1 73 LEU QD 1 79 VAL HB 5.000 . 7.400 4.070 3.247 4.707 . 0 0 "[ . 1 . 2 . 3]" 1
534 1 79 VAL QG 1 80 SER HA 5.000 . 7.400 3.827 3.366 4.140 . 0 0 "[ . 1 . 2 . 3]" 1
535 1 73 LEU QD 1 79 VAL QG 5.000 . 9.800 2.557 1.993 3.037 . 0 0 "[ . 1 . 2 . 3]" 1
536 1 23 THR MG 1 80 SER QB 5.000 . 7.000 2.750 1.887 3.384 . 0 0 "[ . 1 . 2 . 3]" 1
537 1 21 SER HA 1 81 PHE QD 5.000 . 7.400 5.379 5.023 5.949 . 0 0 "[ . 1 . 2 . 3]" 1
538 1 53 ALA MB 1 81 PHE QD 5.000 . 8.400 2.226 2.013 2.388 . 0 0 "[ . 1 . 2 . 3]" 1
539 1 64 ALA MB 1 81 PHE QD 5.000 . 8.400 3.775 3.288 4.164 . 0 0 "[ . 1 . 2 . 3]" 1
540 1 50 ALA HA 1 83 PHE QD 5.000 . 7.400 4.073 3.954 4.253 . 0 0 "[ . 1 . 2 . 3]" 1
541 1 19 GLY QA 1 84 ASN QB 5.000 . 7.000 3.802 3.360 4.528 . 0 0 "[ . 1 . 2 . 3]" 1
542 1 48 THR HB 1 84 ASN QB 5.000 . 6.000 4.461 3.515 5.422 . 0 0 "[ . 1 . 2 . 3]" 1
543 1 48 THR MG 1 84 ASN QB 5.000 . 7.000 4.280 2.213 5.160 . 0 0 "[ . 1 . 2 . 3]" 1
544 1 85 GLY QA 1 86 SER HA 5.000 . 6.000 3.956 3.942 3.970 . 0 0 "[ . 1 . 2 . 3]" 1
545 1 48 THR MG 1 86 SER QB 5.000 . 7.000 4.224 3.609 5.055 . 0 0 "[ . 1 . 2 . 3]" 1
546 1 87 GLY QA 1 88 PRO QD 5.000 . 7.000 1.919 1.894 1.940 . 0 0 "[ . 1 . 2 . 3]" 1
547 1 45 THR HB 1 88 PRO QD 5.000 . 6.000 4.283 4.062 4.388 . 0 0 "[ . 1 . 2 . 3]" 1
548 1 90 SER HA 1 91 PRO QB 5.000 . 6.000 4.784 4.763 4.804 . 0 0 "[ . 1 . 2 . 3]" 1
549 1 90 SER QB 1 91 PRO QD 5.000 . 7.000 3.751 3.629 3.833 . 0 0 "[ . 1 . 2 . 3]" 1
550 1 90 SER HA 1 91 PRO QD 5.000 . 6.000 2.000 1.973 2.025 . 0 0 "[ . 1 . 2 . 3]" 1
551 1 90 SER HA 1 91 PRO QG 5.000 . 6.000 3.889 3.869 3.909 . 0 0 "[ . 1 . 2 . 3]" 1
552 1 92 SER HA 1 93 ASN HA 5.000 . 5.000 4.579 4.516 4.633 . 0 0 "[ . 1 . 2 . 3]" 1
553 1 40 ASP HA 1 93 ASN QB 5.000 . 6.000 4.155 3.863 4.716 . 0 0 "[ . 1 . 2 . 3]" 1
554 1 94 CYS QB 1 101 CYS QB 5.000 . 7.000 3.489 2.905 3.917 . 0 0 "[ . 1 . 2 . 3]" 1
555 1 95 LYS HA 1 100 SER HA 5.000 . 5.000 4.949 4.676 5.048 0.048 29 0 "[ . 1 . 2 . 3]" 1
556 1 39 TRP HA 1 95 LYS QD 5.000 . 6.000 2.880 1.952 3.740 . 0 0 "[ . 1 . 2 . 3]" 1
557 1 36 THR HB 1 96 LEU QD 5.000 . 7.400 5.190 4.911 5.431 . 0 0 "[ . 1 . 2 . 3]" 1
558 1 5 THR HA 1 96 LEU QD 5.000 . 7.400 3.041 2.122 3.794 . 0 0 "[ . 1 . 2 . 3]" 1
559 1 26 ASN HA 1 96 LEU QD 5.000 . 7.400 5.303 4.586 5.442 . 0 0 "[ . 1 . 2 . 3]" 1
560 1 96 LEU HA 1 97 ASN HA 5.000 . 5.000 4.474 4.424 4.497 . 0 0 "[ . 1 . 2 . 3]" 1
561 1 96 LEU QB 1 97 ASN HA 5.000 . 6.000 4.470 4.263 4.693 . 0 0 "[ . 1 . 2 . 3]" 1
562 1 99 GLY QA 1 100 SER QB 5.000 . 7.000 4.142 3.966 4.588 . 0 0 "[ . 1 . 2 . 3]" 1
563 1 5 THR HB 1 101 CYS HA 5.000 . 5.000 4.685 3.424 5.008 0.008 8 0 "[ . 1 . 2 . 3]" 1
564 1 5 THR MG 1 101 CYS HA 5.000 . 6.000 3.215 2.030 4.228 . 0 0 "[ . 1 . 2 . 3]" 1
565 1 6 ALA MB 1 101 CYS HA 5.000 . 6.000 4.243 3.127 4.853 . 0 0 "[ . 1 . 2 . 3]" 1
566 1 5 THR MG 1 103 GLY QA 5.000 . 7.000 4.781 3.963 5.184 . 0 0 "[ . 1 . 2 . 3]" 1
567 1 10 LYS QE 1 11 THR HB 4.000 . 5.000 4.464 4.223 4.528 . 0 0 "[ . 1 . 2 . 3]" 1
568 1 47 VAL HB 1 55 VAL QG 4.000 . 6.400 2.372 2.053 2.763 . 0 0 "[ . 1 . 2 . 3]" 1
569 1 53 ALA MB 1 55 VAL QG 4.000 . 7.400 2.836 2.519 3.141 . 0 0 "[ . 1 . 2 . 3]" 1
570 1 50 ALA MB 1 55 VAL QG 4.000 . 7.400 1.862 1.757 2.007 0.043 12 0 "[ . 1 . 2 . 3]" 1
571 1 36 THR MG 1 65 LYS QD 4.000 . 6.000 3.478 2.552 4.364 . 0 0 "[ . 1 . 2 . 3]" 1
572 1 22 TRP HE3 1 39 TRP HE1 4.000 . 4.000 3.821 3.708 3.930 . 0 0 "[ . 1 . 2 . 3]" 1
573 1 22 TRP HH2 1 39 TRP HE1 4.000 . 4.000 4.060 4.034 4.103 0.103 29 0 "[ . 1 . 2 . 3]" 1
574 1 8 PHE QE 1 22 TRP HE1 5.000 . 7.400 4.005 3.479 4.326 . 0 0 "[ . 1 . 2 . 3]" 1
575 1 22 TRP HE1 1 39 TRP HH2 5.000 . 5.000 3.718 3.563 3.873 . 0 0 "[ . 1 . 2 . 3]" 1
576 1 22 TRP HE1 1 39 TRP HZ3 5.000 . 5.000 5.051 5.025 5.087 0.087 29 0 "[ . 1 . 2 . 3]" 1
577 1 22 TRP HE1 1 83 PHE QE 5.000 . 7.400 2.056 1.920 2.608 . 0 0 "[ . 1 . 2 . 3]" 1
578 1 22 TRP HE1 1 91 PRO QB 5.000 . 6.000 4.486 4.268 4.644 . 0 0 "[ . 1 . 2 . 3]" 1
579 1 22 TRP HE1 1 91 PRO QG 5.000 . 6.000 4.215 3.786 4.579 . 0 0 "[ . 1 . 2 . 3]" 1
580 1 22 TRP HE1 1 39 TRP HE1 5.000 . 5.000 3.937 3.815 4.029 . 0 0 "[ . 1 . 2 . 3]" 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 36
_Distance_constraint_stats_list.Viol_count 211
_Distance_constraint_stats_list.Viol_total 181.133
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0147
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.0286
_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 5 THR 0.002 0.002 16 0 "[ . 1 . 2 . 3]"
1 7 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 ALA 0.008 0.003 21 0 "[ . 1 . 2 . 3]"
1 11 THR 0.206 0.019 8 0 "[ . 1 . 2 . 3]"
1 12 SER 1.144 0.062 28 0 "[ . 1 . 2 . 3]"
1 14 TRP 0.079 0.031 25 0 "[ . 1 . 2 . 3]"
1 17 GLY 0.079 0.031 25 0 "[ . 1 . 2 . 3]"
1 18 PHE 0.035 0.008 15 0 "[ . 1 . 2 . 3]"
1 19 GLY 1.351 0.062 28 0 "[ . 1 . 2 . 3]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 SER 0.008 0.003 21 0 "[ . 1 . 2 . 3]"
1 22 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 24 VAL 0.900 0.079 26 0 "[ . 1 . 2 . 3]"
1 25 LYS 0.002 0.002 16 0 "[ . 1 . 2 . 3]"
1 26 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 37 VAL 0.127 0.040 9 0 "[ . 1 . 2 . 3]"
1 38 GLU 0.180 0.039 23 0 "[ . 1 . 2 . 3]"
1 39 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 41 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 49 SER 0.344 0.035 15 0 "[ . 1 . 2 . 3]"
1 51 TRP 0.014 0.014 9 0 "[ . 1 . 2 . 3]"
1 54 THR 1.485 0.069 29 0 "[ . 1 . 2 . 3]"
1 56 THR 1.423 0.088 12 0 "[ . 1 . 2 . 3]"
1 58 SER 0.090 0.018 18 0 "[ . 1 . 2 . 3]"
1 60 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 61 HIS 0.090 0.018 18 0 "[ . 1 . 2 . 3]"
1 62 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 63 THR 1.423 0.088 12 0 "[ . 1 . 2 . 3]"
1 64 ALA 0.127 0.040 9 0 "[ . 1 . 2 . 3]"
1 65 LYS 1.485 0.069 29 0 "[ . 1 . 2 . 3]"
1 77 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 79 VAL 0.900 0.079 26 0 "[ . 1 . 2 . 3]"
1 81 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 82 GLY 0.014 0.014 9 0 "[ . 1 . 2 . 3]"
1 83 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 84 ASN 0.344 0.035 15 0 "[ . 1 . 2 . 3]"
1 85 GLY 0.035 0.008 15 0 "[ . 1 . 2 . 3]"
1 86 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 95 LYS 0.180 0.039 23 0 "[ . 1 . 2 . 3]"
1 97 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 39 TRP O 1 62 TRP N 3.300 2.800 3.300 3.102 2.909 3.242 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 38 GLU O 1 95 LYS N 3.300 2.800 3.300 3.034 2.785 3.238 0.015 29 0 "[ . 1 . 2 . 3]" 2
3 1 38 GLU N 1 95 LYS O 3.300 2.800 3.300 2.912 2.761 3.197 0.039 23 0 "[ . 1 . 2 . 3]" 2
4 1 49 SER O 1 84 ASN N 3.300 2.800 3.300 2.818 2.765 2.962 0.035 15 0 "[ . 1 . 2 . 3]" 2
5 1 12 SER O 1 19 GLY N 3.300 2.800 3.300 2.762 2.738 2.790 0.062 28 0 "[ . 1 . 2 . 3]" 2
6 1 41 PHE N 1 60 ASP O 3.300 2.800 3.300 3.236 3.171 3.298 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 11 THR N 1 19 GLY O 3.300 2.800 3.300 2.810 2.781 2.984 0.019 8 0 "[ . 1 . 2 . 3]" 2
8 1 14 TRP N 1 17 GLY O 3.300 2.800 3.300 2.868 2.769 3.066 0.031 25 0 "[ . 1 . 2 . 3]" 2
9 1 51 TRP N 1 82 GLY O 3.300 2.800 3.300 3.263 3.214 3.314 0.014 9 0 "[ . 1 . 2 . 3]" 2
10 1 7 THR N 1 23 THR O 3.300 2.800 3.300 3.152 3.021 3.224 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 7 THR O 1 23 THR N 3.300 2.800 3.300 3.091 2.894 3.252 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 9 ALA N 1 21 SER O 3.300 2.800 3.300 2.835 2.797 2.983 0.003 21 0 "[ . 1 . 2 . 3]" 2
13 1 9 ALA O 1 21 SER N 3.300 2.800 3.300 2.916 2.799 3.154 0.001 24 0 "[ . 1 . 2 . 3]" 2
14 1 18 PHE O 1 85 GLY N 3.300 2.800 3.300 2.941 2.802 3.077 . 0 0 "[ . 1 . 2 . 3]" 2
15 1 20 GLY N 1 83 PHE O 3.300 2.800 3.300 3.053 2.925 3.207 . 0 0 "[ . 1 . 2 . 3]" 2
16 1 20 GLY O 1 83 PHE N 3.300 2.800 3.300 3.065 2.916 3.213 . 0 0 "[ . 1 . 2 . 3]" 2
17 1 26 ASN N 1 77 ALA O 3.300 2.800 3.300 2.997 2.889 3.210 . 0 0 "[ . 1 . 2 . 3]" 2
18 1 5 THR N 1 25 LYS O 3.300 2.800 3.300 3.193 2.864 3.302 0.002 16 0 "[ . 1 . 2 . 3]" 2
19 1 5 THR O 1 25 LYS N 3.300 2.800 3.300 3.155 3.036 3.253 . 0 0 "[ . 1 . 2 . 3]" 2
20 1 37 VAL O 1 64 ALA N 3.300 2.800 3.300 2.909 2.760 3.156 0.040 9 0 "[ . 1 . 2 . 3]" 2
21 1 36 THR O 1 97 ASN N 3.300 2.800 3.300 3.190 2.815 3.225 . 0 0 "[ . 1 . 2 . 3]" 2
22 1 54 THR N 1 65 LYS O 3.300 2.800 3.300 2.751 2.731 2.780 0.069 29 0 "[ . 1 . 2 . 3]" 2
23 1 54 THR O 1 65 LYS N 3.300 2.800 3.300 3.146 2.905 3.301 0.001 21 0 "[ . 1 . 2 . 3]" 2
24 1 56 THR N 1 63 THR O 3.300 2.800 3.300 2.757 2.712 2.858 0.088 12 0 "[ . 1 . 2 . 3]" 2
25 1 56 THR O 1 63 THR N 3.300 2.800 3.300 3.124 2.820 3.301 0.001 5 0 "[ . 1 . 2 . 3]" 2
26 1 58 SER N 1 61 HIS O 3.300 2.800 3.300 2.829 2.782 2.884 0.018 18 0 "[ . 1 . 2 . 3]" 2
27 1 58 SER O 1 61 HIS N 3.300 2.800 3.300 3.189 3.043 3.270 . 0 0 "[ . 1 . 2 . 3]" 2
28 1 46 LYS O 1 86 SER N 3.300 2.800 3.300 3.180 2.992 3.273 . 0 0 "[ . 1 . 2 . 3]" 2
29 1 22 TRP N 1 81 PHE O 3.300 2.800 3.300 3.139 3.020 3.259 . 0 0 "[ . 1 . 2 . 3]" 2
30 1 24 VAL N 1 79 VAL O 3.300 2.800 3.300 3.009 2.790 3.125 0.010 4 0 "[ . 1 . 2 . 3]" 2
31 1 24 VAL O 1 79 VAL N 3.300 2.800 3.300 2.771 2.721 2.822 0.079 26 0 "[ . 1 . 2 . 3]" 2
32 1 14 TRP O 1 17 GLY N 3.300 2.800 3.300 3.257 3.189 3.289 . 0 0 "[ . 1 . 2 . 3]" 2
33 1 18 PHE N 1 85 GLY O 3.300 2.800 3.300 2.844 2.792 3.026 0.008 15 0 "[ . 1 . 2 . 3]" 2
34 1 22 TRP O 1 81 PHE N 3.300 2.800 3.300 3.149 2.890 3.279 . 0 0 "[ . 1 . 2 . 3]" 2
35 1 39 TRP N 1 62 TRP O 3.300 2.800 3.300 3.069 2.867 3.212 . 0 0 "[ . 1 . 2 . 3]" 2
36 1 37 VAL N 1 64 ALA O 3.300 2.800 3.300 3.121 3.005 3.223 . 0 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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