NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468665 |
1a7f   |
994 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1a7f
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 399
_Distance_constraint_stats_list.Viol_count 178
_Distance_constraint_stats_list.Viol_total 169.172
_Distance_constraint_stats_list.Viol_max 0.291
_Distance_constraint_stats_list.Viol_rms 0.0110
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0475
_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 2 ILE 0.728 0.291 1 0 "[ . 1 . 2]"
1 3 VAL 0.863 0.131 18 0 "[ . 1 . 2]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.863 0.131 18 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.724 0.187 14 0 "[ . 1 . 2]"
1 10 ILE 0.056 0.042 16 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.445 0.041 16 0 "[ . 1 . 2]"
1 13 LEU 0.044 0.025 15 0 "[ . 1 . 2]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLN 0.519 0.041 16 0 "[ . 1 . 2]"
1 16 LEU 0.184 0.064 17 0 "[ . 1 . 2]"
1 17 GLU 0.241 0.065 3 0 "[ . 1 . 2]"
1 18 ASN 0.425 0.171 17 0 "[ . 1 . 2]"
1 19 TYR 0.486 0.171 17 0 "[ . 1 . 2]"
1 20 CYS 1.875 0.227 11 0 "[ . 1 . 2]"
1 21 ASN 0.611 0.227 11 0 "[ . 1 . 2]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 4 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 HIS 0.710 0.187 14 0 "[ . 1 . 2]"
2 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 SER 0.809 0.102 7 0 "[ . 1 . 2]"
2 10 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 LEU 0.615 0.291 8 0 "[ . 1 . 2]"
2 12 VAL 1.274 0.102 7 0 "[ . 1 . 2]"
2 13 GLU 0.420 0.071 6 0 "[ . 1 . 2]"
2 14 ALA 0.324 0.047 13 0 "[ . 1 . 2]"
2 15 LEU 0.302 0.047 13 0 "[ . 1 . 2]"
2 16 GLU 0.465 0.069 1 0 "[ . 1 . 2]"
2 17 LEU 0.907 0.216 2 0 "[ . 1 . 2]"
2 18 VAL 0.074 0.036 10 0 "[ . 1 . 2]"
2 19 CYS 0.521 0.068 8 0 "[ . 1 . 2]"
2 20 GLY 0.024 0.023 11 0 "[ . 1 . 2]"
2 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 25 PHE 0.010 0.010 11 0 "[ . 1 . 2]"
2 26 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 27 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 29 LYS 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 2 ILE HA 1 2 ILE HB 2.400 . 2.700 2.557 2.406 2.991 0.291 1 0 "[ . 1 . 2]" 1
2 1 2 ILE HA 1 2 ILE MD 4.000 . 5.500 3.207 2.124 3.828 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE HA 1 2 ILE QG 3.000 . 3.300 2.378 2.118 2.692 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE HA 1 5 GLN QB 4.000 . 5.000 3.681 2.547 4.416 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE HA 1 19 TYR QE 4.000 . 5.000 4.480 4.245 4.686 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE HB 1 2 ILE MD 3.000 . 3.800 2.293 2.005 3.199 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HB 1 2 ILE MG 2.400 . 3.200 2.136 2.114 2.148 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE MD 1 19 TYR QD 4.000 . 5.500 3.329 2.602 4.129 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE MD 1 19 TYR QE 4.000 . 5.500 2.537 1.972 3.704 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE QG 1 2 ILE MG 2.400 . 3.200 2.125 1.979 2.294 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE QG 1 19 TYR QD 4.000 . 5.000 3.676 3.195 4.019 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE QG 1 19 TYR QE 4.000 . 5.000 2.017 1.868 2.509 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE MG 1 3 VAL HA 4.000 . 5.500 3.533 3.083 3.919 . 0 0 "[ . 1 . 2]" 1
14 1 3 VAL H 1 3 VAL HB 3.000 . 3.300 2.584 2.523 2.720 . 0 0 "[ . 1 . 2]" 1
15 1 3 VAL H 1 3 VAL QG 3.000 . 3.800 2.308 1.949 2.452 . 0 0 "[ . 1 . 2]" 1
16 1 3 VAL H 1 4 GLU H 4.000 . 5.000 2.391 2.223 2.690 . 0 0 "[ . 1 . 2]" 1
17 1 3 VAL HA 1 3 VAL HB 3.000 . 3.300 3.032 3.021 3.035 . 0 0 "[ . 1 . 2]" 1
18 1 3 VAL HA 1 3 VAL QG 3.000 . 3.800 2.046 2.000 2.147 . 0 0 "[ . 1 . 2]" 1
19 1 3 VAL HA 1 4 GLU H 4.000 . 5.000 3.487 3.199 3.580 . 0 0 "[ . 1 . 2]" 1
20 1 3 VAL HA 1 7 CYS H 4.000 . 5.000 4.962 4.364 5.131 0.131 18 0 "[ . 1 . 2]" 1
21 1 3 VAL HA 2 11 LEU QD 4.000 . 5.500 3.204 2.639 3.868 . 0 0 "[ . 1 . 2]" 1
22 1 3 VAL HB 1 4 GLU H 4.000 . 5.000 2.867 2.104 3.806 . 0 0 "[ . 1 . 2]" 1
23 1 3 VAL QG 1 7 CYS HA 4.000 . 5.500 3.962 3.480 4.115 . 0 0 "[ . 1 . 2]" 1
24 1 3 VAL QG 1 7 CYS QB 4.000 . 5.500 2.940 2.315 3.601 . 0 0 "[ . 1 . 2]" 1
25 1 3 VAL QG 1 19 TYR QE 4.000 . 5.500 3.546 2.874 3.699 . 0 0 "[ . 1 . 2]" 1
26 1 4 GLU H 1 4 GLU QB 3.000 . 3.300 2.333 2.081 2.750 . 0 0 "[ . 1 . 2]" 1
27 1 4 GLU HA 1 7 CYS QB 4.000 . 5.500 2.650 1.963 3.750 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLN HA 1 5 GLN QG 3.000 . 3.300 2.224 1.978 2.614 . 0 0 "[ . 1 . 2]" 1
29 1 6 CYS H 2 6 LEU QD 4.000 . 5.500 4.112 4.074 4.152 . 0 0 "[ . 1 . 2]" 1
30 1 6 CYS HA 1 11 CYS QB 4.000 . 5.000 3.916 2.077 4.528 . 0 0 "[ . 1 . 2]" 1
31 1 6 CYS QB 1 11 CYS HA 4.000 . 5.000 4.147 2.850 4.547 . 0 0 "[ . 1 . 2]" 1
32 1 7 CYS QB 2 7 CYS HA 4.000 . 5.000 4.201 3.574 4.429 . 0 0 "[ . 1 . 2]" 1
33 1 8 THR HA 1 8 THR MG 3.000 . 3.800 2.337 2.041 3.201 . 0 0 "[ . 1 . 2]" 1
34 1 8 THR HB 1 8 THR MG 2.400 . 3.200 2.130 2.107 2.149 . 0 0 "[ . 1 . 2]" 1
35 1 8 THR MG 1 9 SER HA 4.000 . 5.500 4.069 3.425 4.478 . 0 0 "[ . 1 . 2]" 1
36 1 9 SER HA 1 10 ILE H 3.000 . 3.300 2.700 2.430 3.313 0.013 7 0 "[ . 1 . 2]" 1
37 1 9 SER HA 2 5 HIS HD2 4.000 . 5.000 3.796 2.347 5.187 0.187 14 0 "[ . 1 . 2]" 1
38 1 9 SER HA 2 5 HIS HE1 4.000 . 5.000 4.404 2.064 5.064 0.064 8 0 "[ . 1 . 2]" 1
39 1 9 SER QB 1 10 ILE H 3.000 . 3.300 2.172 1.952 2.700 . 0 0 "[ . 1 . 2]" 1
40 1 10 ILE H 1 10 ILE HB 3.000 . 3.300 2.803 2.148 3.342 0.042 16 0 "[ . 1 . 2]" 1
41 1 10 ILE H 1 10 ILE MD 4.000 . 5.500 3.461 2.384 4.189 . 0 0 "[ . 1 . 2]" 1
42 1 10 ILE H 1 10 ILE QG 4.000 . 5.000 2.274 1.938 3.658 . 0 0 "[ . 1 . 2]" 1
43 1 10 ILE H 1 10 ILE MG 4.000 . 5.500 3.759 3.105 3.901 . 0 0 "[ . 1 . 2]" 1
44 1 10 ILE HA 1 10 ILE MD 4.000 . 5.500 3.246 2.048 4.050 . 0 0 "[ . 1 . 2]" 1
45 1 10 ILE HA 1 10 ILE MG 3.000 . 3.800 2.276 2.058 3.039 . 0 0 "[ . 1 . 2]" 1
46 1 10 ILE HB 1 10 ILE MD 3.000 . 3.800 2.656 2.131 3.211 . 0 0 "[ . 1 . 2]" 1
47 1 10 ILE HB 1 10 ILE MG 2.400 . 3.200 2.136 2.114 2.150 . 0 0 "[ . 1 . 2]" 1
48 1 10 ILE MD 1 10 ILE MG 2.400 . 3.200 1.959 1.708 2.170 . 0 0 "[ . 1 . 2]" 1
49 1 10 ILE MD 2 3 ASN HA 4.000 . 5.500 3.356 1.945 4.627 . 0 0 "[ . 1 . 2]" 1
50 1 10 ILE MD 2 4 GLN HA 4.000 . 5.500 4.232 3.333 4.675 . 0 0 "[ . 1 . 2]" 1
51 1 10 ILE MD 2 5 HIS HD2 4.000 . 5.500 3.948 2.575 4.653 . 0 0 "[ . 1 . 2]" 1
52 1 10 ILE MD 2 5 HIS HE1 4.000 . 5.500 2.722 1.921 4.624 . 0 0 "[ . 1 . 2]" 1
53 1 10 ILE QG 1 10 ILE MG 3.000 . 3.800 2.257 2.149 2.499 . 0 0 "[ . 1 . 2]" 1
54 1 10 ILE QG 2 5 HIS HE1 4.000 . 5.000 3.394 2.704 4.552 . 0 0 "[ . 1 . 2]" 1
55 1 10 ILE MG 2 3 ASN HA 4.000 . 5.500 2.775 2.192 3.673 . 0 0 "[ . 1 . 2]" 1
56 1 10 ILE MG 2 3 ASN QB 4.000 . 5.500 4.059 3.917 4.125 . 0 0 "[ . 1 . 2]" 1
57 1 10 ILE MG 2 5 HIS HD2 4.000 . 5.500 4.294 2.052 4.746 . 0 0 "[ . 1 . 2]" 1
58 1 10 ILE MG 2 5 HIS HE1 4.000 . 5.500 4.629 4.580 4.717 . 0 0 "[ . 1 . 2]" 1
59 1 11 CYS HA 1 12 SER H 4.000 . 5.000 2.742 2.347 3.563 . 0 0 "[ . 1 . 2]" 1
60 1 11 CYS QB 2 6 LEU QD 4.000 . 5.500 3.041 1.875 3.731 . 0 0 "[ . 1 . 2]" 1
61 1 12 SER HA 1 13 LEU H 4.000 . 5.000 2.361 2.182 2.552 . 0 0 "[ . 1 . 2]" 1
62 1 12 SER QB 1 14 TYR H 4.000 . 5.000 2.617 2.201 3.326 . 0 0 "[ . 1 . 2]" 1
63 1 12 SER QB 1 14 TYR QD 4.000 . 5.000 2.192 1.839 2.884 . 0 0 "[ . 1 . 2]" 1
64 1 12 SER QB 1 14 TYR QE 4.000 . 5.000 3.031 1.959 3.960 . 0 0 "[ . 1 . 2]" 1
65 1 12 SER O 1 15 GLN H 2.000 . 2.300 2.316 2.257 2.341 0.041 16 0 "[ . 1 . 2]" 1
66 1 12 SER O 1 15 GLN N 2.850 2.400 3.300 3.240 3.142 3.311 0.011 2 0 "[ . 1 . 2]" 1
67 1 13 LEU HA 1 13 LEU QD 2.400 . 3.200 2.017 1.784 2.381 . 0 0 "[ . 1 . 2]" 1
68 1 13 LEU HA 1 14 TYR H 4.000 . 5.000 3.490 3.399 3.558 . 0 0 "[ . 1 . 2]" 1
69 1 13 LEU HA 1 16 LEU H 4.000 . 5.000 3.375 2.979 3.850 . 0 0 "[ . 1 . 2]" 1
70 1 13 LEU HA 1 16 LEU HB2 4.000 . 5.000 3.203 2.564 4.294 . 0 0 "[ . 1 . 2]" 1
71 1 13 LEU HA 1 16 LEU HG 4.000 . 5.000 4.623 3.362 5.025 0.025 15 0 "[ . 1 . 2]" 1
72 1 13 LEU QB 1 13 LEU QD 2.400 . 3.200 1.956 1.866 2.044 . 0 0 "[ . 1 . 2]" 1
73 1 13 LEU QB 1 14 TYR H 4.000 . 5.000 2.980 2.762 3.334 . 0 0 "[ . 1 . 2]" 1
74 1 13 LEU QB 2 1 PHE QB 4.000 . 5.000 3.669 2.308 4.023 . 0 0 "[ . 1 . 2]" 1
75 1 13 LEU QD 1 14 TYR H 4.000 . 5.500 3.753 3.159 4.160 . 0 0 "[ . 1 . 2]" 1
76 1 13 LEU QD 2 1 PHE QB 4.000 . 5.500 2.799 1.725 3.681 . 0 0 "[ . 1 . 2]" 1
77 1 13 LEU QD 2 18 VAL MG2 4.000 . 5.500 2.110 1.654 3.419 . 0 0 "[ . 1 . 2]" 1
78 1 14 TYR H 1 14 TYR QB 3.000 . 3.300 2.377 2.030 2.780 . 0 0 "[ . 1 . 2]" 1
79 1 14 TYR H 1 14 TYR QD 4.000 . 5.000 2.591 1.961 3.383 . 0 0 "[ . 1 . 2]" 1
80 1 14 TYR H 1 15 GLN H 3.000 . 3.300 2.726 2.566 2.903 . 0 0 "[ . 1 . 2]" 1
81 1 14 TYR HA 1 14 TYR QD 4.000 . 5.000 3.260 2.145 3.696 . 0 0 "[ . 1 . 2]" 1
82 1 14 TYR HA 1 15 GLN H 4.000 . 5.000 3.466 3.209 3.526 . 0 0 "[ . 1 . 2]" 1
83 1 14 TYR HA 1 17 GLU H 4.000 . 5.000 3.656 3.222 4.486 . 0 0 "[ . 1 . 2]" 1
84 1 14 TYR QB 1 14 TYR QD 2.400 . 2.700 2.161 2.147 2.192 . 0 0 "[ . 1 . 2]" 1
85 1 14 TYR QB 1 15 GLN H 4.000 . 5.000 3.452 2.825 3.990 . 0 0 "[ . 1 . 2]" 1
86 1 15 GLN H 1 15 GLN HA 3.000 . 3.300 2.916 2.860 2.984 . 0 0 "[ . 1 . 2]" 1
87 1 15 GLN H 1 15 GLN QB 3.000 . 3.300 2.280 2.080 2.617 . 0 0 "[ . 1 . 2]" 1
88 1 15 GLN H 1 15 GLN QG 4.000 . 5.000 3.472 2.002 4.079 . 0 0 "[ . 1 . 2]" 1
89 1 15 GLN H 1 16 LEU H 3.000 . 3.300 2.578 2.071 2.901 . 0 0 "[ . 1 . 2]" 1
90 1 15 GLN HA 1 16 LEU H 4.000 . 5.000 3.555 3.369 3.588 . 0 0 "[ . 1 . 2]" 1
91 1 15 GLN HA 1 18 ASN QB 4.000 . 5.000 4.183 3.686 4.478 . 0 0 "[ . 1 . 2]" 1
92 1 15 GLN QB 1 16 LEU H 4.000 . 5.000 2.562 1.994 3.366 . 0 0 "[ . 1 . 2]" 1
93 1 15 GLN O 1 18 ASN H 2.000 . 2.300 2.274 2.222 2.323 0.023 9 0 "[ . 1 . 2]" 1
94 1 15 GLN O 1 18 ASN N 2.850 2.400 3.300 3.213 3.040 3.288 . 0 0 "[ . 1 . 2]" 1
95 1 16 LEU H 1 16 LEU HA 3.000 . 3.300 2.872 2.854 2.885 . 0 0 "[ . 1 . 2]" 1
96 1 16 LEU H 1 16 LEU HB2 3.000 . 3.300 2.218 2.100 2.527 . 0 0 "[ . 1 . 2]" 1
97 1 16 LEU H 1 16 LEU HB3 4.000 . 5.000 3.512 3.416 3.620 . 0 0 "[ . 1 . 2]" 1
98 1 16 LEU H 1 16 LEU QD 4.000 . 5.500 3.369 3.007 3.571 . 0 0 "[ . 1 . 2]" 1
99 1 16 LEU H 1 16 LEU HG 3.000 . 3.300 2.901 2.063 3.305 0.005 6 0 "[ . 1 . 2]" 1
100 1 16 LEU H 1 17 GLU H 3.000 . 3.300 2.666 2.615 2.733 . 0 0 "[ . 1 . 2]" 1
101 1 16 LEU H 1 17 GLU QB 4.000 . 5.000 4.402 4.323 4.479 . 0 0 "[ . 1 . 2]" 1
102 1 16 LEU HA 1 16 LEU HB2 3.000 . 3.300 2.977 2.930 3.037 . 0 0 "[ . 1 . 2]" 1
103 1 16 LEU HA 1 16 LEU HB3 3.000 . 3.300 2.679 2.482 2.785 . 0 0 "[ . 1 . 2]" 1
104 1 16 LEU HA 1 16 LEU QD 3.000 . 3.800 2.098 1.959 2.339 . 0 0 "[ . 1 . 2]" 1
105 1 16 LEU HA 1 16 LEU HG 3.000 . 3.300 2.544 2.281 2.772 . 0 0 "[ . 1 . 2]" 1
106 1 16 LEU HA 1 17 GLU H 4.000 . 5.000 3.451 3.415 3.483 . 0 0 "[ . 1 . 2]" 1
107 1 16 LEU HA 1 19 TYR H 4.000 . 5.000 4.032 3.181 4.331 . 0 0 "[ . 1 . 2]" 1
108 1 16 LEU HA 1 19 TYR HB2 4.000 . 5.000 3.298 2.160 3.650 . 0 0 "[ . 1 . 2]" 1
109 1 16 LEU HA 1 19 TYR HB3 4.000 . 5.000 4.686 3.656 5.064 0.064 17 0 "[ . 1 . 2]" 1
110 1 16 LEU HA 1 19 TYR QD 3.000 . 3.300 2.677 2.441 3.042 . 0 0 "[ . 1 . 2]" 1
111 1 16 LEU HA 1 19 TYR QE 4.000 . 5.000 3.442 2.815 4.397 . 0 0 "[ . 1 . 2]" 1
112 1 16 LEU HA 2 15 LEU MD2 4.000 . 5.500 3.836 3.215 4.289 . 0 0 "[ . 1 . 2]" 1
113 1 16 LEU HB2 1 16 LEU QD 2.400 . 3.200 2.224 2.030 2.332 . 0 0 "[ . 1 . 2]" 1
114 1 16 LEU HB2 1 16 LEU HG 2.400 . 2.700 2.540 2.473 2.619 . 0 0 "[ . 1 . 2]" 1
115 1 16 LEU HB2 2 15 LEU MD2 4.000 . 5.500 4.386 3.845 4.596 . 0 0 "[ . 1 . 2]" 1
116 1 16 LEU HB2 2 18 VAL MG2 4.000 . 5.500 3.116 2.413 4.093 . 0 0 "[ . 1 . 2]" 1
117 1 16 LEU HB3 1 16 LEU HG 3.000 . 3.300 3.024 3.006 3.037 . 0 0 "[ . 1 . 2]" 1
118 1 16 LEU HB3 1 17 GLU H 4.000 . 5.000 3.799 3.525 4.119 . 0 0 "[ . 1 . 2]" 1
119 1 16 LEU HB3 2 18 VAL MG1 4.000 . 5.500 3.529 2.367 4.216 . 0 0 "[ . 1 . 2]" 1
120 1 16 LEU HB3 2 18 VAL MG2 4.000 . 5.500 2.545 1.942 3.161 . 0 0 "[ . 1 . 2]" 1
121 1 16 LEU QD 1 19 TYR QE 4.000 . 5.500 3.160 2.757 3.646 . 0 0 "[ . 1 . 2]" 1
122 1 16 LEU QD 2 15 LEU MD1 4.000 . 5.500 3.404 2.972 3.474 . 0 0 "[ . 1 . 2]" 1
123 1 16 LEU QD 2 18 VAL MG2 4.000 . 5.500 2.751 2.128 3.419 . 0 0 "[ . 1 . 2]" 1
124 1 16 LEU O 1 19 TYR H 2.000 . 2.300 2.236 2.196 2.312 0.012 14 0 "[ . 1 . 2]" 1
125 1 16 LEU O 1 19 TYR N 2.850 2.400 3.300 2.969 2.879 3.105 . 0 0 "[ . 1 . 2]" 1
126 1 17 GLU H 1 17 GLU HA 3.000 . 3.300 2.844 2.820 2.883 . 0 0 "[ . 1 . 2]" 1
127 1 17 GLU H 1 17 GLU QB 3.000 . 3.300 2.148 2.057 2.262 . 0 0 "[ . 1 . 2]" 1
128 1 17 GLU H 1 17 GLU QG 4.000 . 5.000 3.587 2.828 4.049 . 0 0 "[ . 1 . 2]" 1
129 1 17 GLU H 1 18 ASN H 4.000 . 5.000 2.704 2.560 2.781 . 0 0 "[ . 1 . 2]" 1
130 1 17 GLU H 1 19 TYR H 4.000 . 5.000 4.482 3.741 4.723 . 0 0 "[ . 1 . 2]" 1
131 1 17 GLU H 2 18 VAL MG1 4.000 . 5.500 3.923 2.827 4.606 . 0 0 "[ . 1 . 2]" 1
132 1 17 GLU H 2 18 VAL MG2 4.000 . 5.500 4.483 3.897 4.616 . 0 0 "[ . 1 . 2]" 1
133 1 17 GLU HA 1 17 GLU QG 3.000 . 3.300 2.164 1.991 2.349 . 0 0 "[ . 1 . 2]" 1
134 1 17 GLU HA 1 18 ASN H 4.000 . 5.000 3.490 3.463 3.565 . 0 0 "[ . 1 . 2]" 1
135 1 17 GLU HA 1 19 TYR H 4.000 . 5.000 3.606 3.483 3.979 . 0 0 "[ . 1 . 2]" 1
136 1 17 GLU HA 1 20 CYS H 4.000 . 5.000 4.735 3.151 5.065 0.065 3 0 "[ . 1 . 2]" 1
137 1 17 GLU QG 2 18 VAL MG1 4.000 . 5.500 2.811 2.060 3.381 . 0 0 "[ . 1 . 2]" 1
138 1 18 ASN H 1 18 ASN QB 3.000 . 3.300 2.316 2.193 2.404 . 0 0 "[ . 1 . 2]" 1
139 1 18 ASN H 1 19 TYR H 3.000 . 3.300 2.847 2.575 3.027 . 0 0 "[ . 1 . 2]" 1
140 1 18 ASN HA 1 19 TYR H 3.000 . 3.300 3.039 2.883 3.471 0.171 17 0 "[ . 1 . 2]" 1
141 1 18 ASN HA 1 20 CYS H 4.000 . 5.000 3.490 3.238 4.061 . 0 0 "[ . 1 . 2]" 1
142 1 18 ASN QB 1 19 TYR H 4.000 . 5.000 3.666 2.671 3.841 . 0 0 "[ . 1 . 2]" 1
143 1 18 ASN QB 1 19 TYR QD 4.000 . 5.000 3.065 2.849 3.377 . 0 0 "[ . 1 . 2]" 1
144 1 18 ASN QB 1 19 TYR QE 4.000 . 5.000 3.763 3.432 4.033 . 0 0 "[ . 1 . 2]" 1
145 1 19 TYR H 1 19 TYR HA 3.000 . 3.300 2.977 2.897 2.993 . 0 0 "[ . 1 . 2]" 1
146 1 19 TYR H 1 19 TYR HB2 3.000 . 3.300 2.363 2.216 2.455 . 0 0 "[ . 1 . 2]" 1
147 1 19 TYR H 1 19 TYR HB3 4.000 . 5.000 3.597 3.528 3.664 . 0 0 "[ . 1 . 2]" 1
148 1 19 TYR H 1 19 TYR QD 3.000 . 3.300 2.754 2.256 2.991 . 0 0 "[ . 1 . 2]" 1
149 1 19 TYR H 1 20 CYS H 3.000 . 3.300 2.325 1.998 2.853 . 0 0 "[ . 1 . 2]" 1
150 1 19 TYR HA 1 19 TYR HB2 3.000 . 3.300 3.000 2.982 3.015 . 0 0 "[ . 1 . 2]" 1
151 1 19 TYR HA 1 19 TYR HB3 3.000 . 3.300 2.639 2.600 2.681 . 0 0 "[ . 1 . 2]" 1
152 1 19 TYR HA 1 19 TYR QD 3.000 . 3.300 2.794 2.031 2.953 . 0 0 "[ . 1 . 2]" 1
153 1 19 TYR HA 1 20 CYS H 4.000 . 5.000 3.281 3.108 3.486 . 0 0 "[ . 1 . 2]" 1
154 1 19 TYR HB2 1 19 TYR QD 3.000 . 3.300 2.664 2.342 2.754 . 0 0 "[ . 1 . 2]" 1
155 1 19 TYR HB2 1 20 CYS H 4.000 . 5.000 3.707 3.272 4.003 . 0 0 "[ . 1 . 2]" 1
156 1 19 TYR HB2 2 15 LEU MD1 4.000 . 5.500 4.257 3.037 4.579 . 0 0 "[ . 1 . 2]" 1
157 1 19 TYR HB2 2 15 LEU MD2 3.000 . 3.800 2.577 2.204 3.076 . 0 0 "[ . 1 . 2]" 1
158 1 19 TYR HB3 1 19 TYR QD 3.000 . 3.300 2.327 2.286 2.535 . 0 0 "[ . 1 . 2]" 1
159 1 19 TYR HB3 2 15 LEU MD1 4.000 . 5.500 3.175 1.961 3.717 . 0 0 "[ . 1 . 2]" 1
160 1 19 TYR HB3 2 15 LEU MD2 3.000 . 3.800 2.340 1.942 3.070 . 0 0 "[ . 1 . 2]" 1
161 1 19 TYR QD 2 11 LEU QD 4.000 . 5.500 3.210 2.525 3.674 . 0 0 "[ . 1 . 2]" 1
162 1 19 TYR QD 2 15 LEU MD1 4.000 . 5.500 2.724 1.901 3.509 . 0 0 "[ . 1 . 2]" 1
163 1 19 TYR QD 2 15 LEU MD2 3.000 . 3.800 2.354 1.947 2.839 . 0 0 "[ . 1 . 2]" 1
164 1 19 TYR QD 2 26 TYR QB 4.000 . 5.000 3.013 1.956 3.975 . 0 0 "[ . 1 . 2]" 1
165 1 19 TYR QE 2 11 LEU QD 4.000 . 5.500 2.787 1.956 3.428 . 0 0 "[ . 1 . 2]" 1
166 1 19 TYR QE 2 15 LEU MD2 4.000 . 5.500 3.679 3.004 4.095 . 0 0 "[ . 1 . 2]" 1
167 1 20 CYS H 1 20 CYS HB2 3.000 . 3.300 2.385 2.106 2.599 . 0 0 "[ . 1 . 2]" 1
168 1 20 CYS H 1 20 CYS HB3 4.000 . 5.000 3.565 3.231 3.740 . 0 0 "[ . 1 . 2]" 1
169 1 20 CYS H 1 21 ASN H 3.000 . 3.300 2.780 2.508 3.068 . 0 0 "[ . 1 . 2]" 1
170 1 20 CYS HA 1 20 CYS HB2 3.000 . 3.300 2.992 2.848 3.038 . 0 0 "[ . 1 . 2]" 1
171 1 20 CYS HA 1 20 CYS HB3 2.400 . 2.700 2.596 2.439 2.864 0.164 20 0 "[ . 1 . 2]" 1
172 1 20 CYS HA 1 21 ASN H 3.000 . 3.300 3.077 2.844 3.527 0.227 11 0 "[ . 1 . 2]" 1
173 1 20 CYS HA 2 19 CYS HB3 4.000 . 5.000 4.765 3.402 5.068 0.068 8 0 "[ . 1 . 2]" 1
174 1 20 CYS HA 2 24 GLY QA 4.000 . 5.000 4.344 4.065 4.530 . 0 0 "[ . 1 . 2]" 1
175 1 20 CYS HA 2 25 PHE QB 4.000 . 5.000 2.776 2.070 3.832 . 0 0 "[ . 1 . 2]" 1
176 1 20 CYS HB2 1 21 ASN H 4.000 . 5.000 3.922 2.806 4.369 . 0 0 "[ . 1 . 2]" 1
177 1 20 CYS HB3 1 21 ASN H 4.000 . 5.000 4.227 2.605 4.507 . 0 0 "[ . 1 . 2]" 1
178 1 21 ASN H 1 21 ASN HA 3.000 . 3.300 2.906 2.855 2.983 . 0 0 "[ . 1 . 2]" 1
179 1 21 ASN H 2 25 PHE HA 4.000 . 5.000 4.318 3.166 5.010 0.010 11 0 "[ . 1 . 2]" 1
180 2 1 PHE HA 2 1 PHE QD 4.000 . 5.000 2.934 1.891 3.717 . 0 0 "[ . 1 . 2]" 1
181 2 1 PHE QB 2 4 GLN QB 4.000 . 5.000 3.847 3.052 4.066 . 0 0 "[ . 1 . 2]" 1
182 2 1 PHE QD 2 2 VAL HA 4.000 . 5.000 3.799 2.786 4.579 . 0 0 "[ . 1 . 2]" 1
183 2 1 PHE QD 2 2 VAL QG 4.000 . 5.500 2.282 1.750 2.957 . 0 0 "[ . 1 . 2]" 1
184 2 1 PHE QD 2 6 LEU QD 4.000 . 5.500 3.375 2.813 3.677 . 0 0 "[ . 1 . 2]" 1
185 2 1 PHE QD 2 14 ALA MB 4.000 . 5.500 2.467 1.796 3.985 . 0 0 "[ . 1 . 2]" 1
186 2 1 PHE QD 2 17 LEU QD 4.000 . 5.500 3.645 3.536 3.705 . 0 0 "[ . 1 . 2]" 1
187 2 1 PHE QD 2 18 VAL MG2 4.000 . 5.500 3.860 3.115 4.162 . 0 0 "[ . 1 . 2]" 1
188 2 1 PHE QE 2 2 VAL QG 3.000 . 3.800 2.473 2.204 2.555 . 0 0 "[ . 1 . 2]" 1
189 2 1 PHE QE 2 14 ALA HA 4.000 . 5.000 2.614 1.955 3.845 . 0 0 "[ . 1 . 2]" 1
190 2 1 PHE QE 2 14 ALA MB 4.000 . 5.500 2.725 1.951 3.689 . 0 0 "[ . 1 . 2]" 1
191 2 1 PHE QE 2 17 LEU QD 4.000 . 5.500 2.213 1.842 3.183 . 0 0 "[ . 1 . 2]" 1
192 2 1 PHE QE 2 18 VAL MG2 4.000 . 5.500 3.228 2.184 3.987 . 0 0 "[ . 1 . 2]" 1
193 2 1 PHE HZ 2 2 VAL QG 4.000 . 5.500 4.011 2.913 4.206 . 0 0 "[ . 1 . 2]" 1
194 2 1 PHE HZ 2 14 ALA MB 4.000 . 5.500 4.361 2.845 4.704 . 0 0 "[ . 1 . 2]" 1
195 2 1 PHE HZ 2 17 LEU QD 4.000 . 5.500 2.284 1.837 4.042 . 0 0 "[ . 1 . 2]" 1
196 2 1 PHE HZ 2 18 VAL MG2 4.000 . 5.500 3.883 2.127 4.628 . 0 0 "[ . 1 . 2]" 1
197 2 2 VAL HA 2 2 VAL HB 3.000 . 3.300 2.767 2.461 3.037 . 0 0 "[ . 1 . 2]" 1
198 2 2 VAL HA 2 2 VAL QG 3.000 . 3.800 2.170 1.995 2.340 . 0 0 "[ . 1 . 2]" 1
199 2 2 VAL HA 2 3 ASN H 4.000 . 5.000 3.331 2.166 3.599 . 0 0 "[ . 1 . 2]" 1
200 2 2 VAL QG 2 3 ASN QD 4.000 . 5.500 2.868 1.782 3.642 . 0 0 "[ . 1 . 2]" 1
201 2 5 HIS HA 2 5 HIS HD2 4.000 . 5.000 3.064 2.072 4.059 . 0 0 "[ . 1 . 2]" 1
202 2 6 LEU HA 2 6 LEU QD 3.000 . 3.800 2.092 1.910 2.723 . 0 0 "[ . 1 . 2]" 1
203 2 6 LEU HA 2 6 LEU HG 4.000 . 5.000 3.137 2.302 3.776 . 0 0 "[ . 1 . 2]" 1
204 2 6 LEU QB 2 6 LEU QD 2.400 . 3.200 1.918 1.821 2.039 . 0 0 "[ . 1 . 2]" 1
205 2 6 LEU QB 2 6 LEU HG 2.400 . 2.700 2.351 2.167 2.483 . 0 0 "[ . 1 . 2]" 1
206 2 6 LEU QD 2 10 HIS QB 4.000 . 5.500 3.456 3.023 3.672 . 0 0 "[ . 1 . 2]" 1
207 2 6 LEU QD 2 14 ALA MB 3.000 . 3.800 2.304 1.944 2.398 . 0 0 "[ . 1 . 2]" 1
208 2 7 CYS HA 2 10 HIS QB 4.000 . 5.000 4.448 4.253 4.542 . 0 0 "[ . 1 . 2]" 1
209 2 9 SER HA 2 9 SER QB 2.400 . 2.700 2.212 2.177 2.329 . 0 0 "[ . 1 . 2]" 1
210 2 9 SER HA 2 12 VAL HB 3.000 . 3.300 3.324 3.065 3.402 0.102 7 0 "[ . 1 . 2]" 1
211 2 9 SER HA 2 12 VAL QG 3.000 . 3.800 2.499 2.173 2.859 . 0 0 "[ . 1 . 2]" 1
212 2 9 SER QB 2 12 VAL QG 4.000 . 5.500 3.637 3.256 3.676 . 0 0 "[ . 1 . 2]" 1
213 2 10 HIS HA 2 10 HIS QB 2.400 . 2.700 2.432 2.369 2.499 . 0 0 "[ . 1 . 2]" 1
214 2 10 HIS HA 2 10 HIS HD2 4.000 . 5.000 3.376 2.248 4.584 . 0 0 "[ . 1 . 2]" 1
215 2 10 HIS HA 2 13 GLU QB 3.000 . 3.300 2.868 2.618 2.977 . 0 0 "[ . 1 . 2]" 1
216 2 10 HIS HA 2 14 ALA MB 4.000 . 5.500 4.553 4.193 4.639 . 0 0 "[ . 1 . 2]" 1
217 2 11 LEU H 2 11 LEU HB2 4.000 . 5.000 2.538 2.232 2.727 . 0 0 "[ . 1 . 2]" 1
218 2 11 LEU H 2 11 LEU HB3 4.000 . 5.000 2.580 2.390 2.917 . 0 0 "[ . 1 . 2]" 1
219 2 11 LEU H 2 11 LEU HG 4.000 . 5.000 4.460 4.127 4.680 . 0 0 "[ . 1 . 2]" 1
220 2 11 LEU HA 2 11 LEU HB2 3.000 . 3.300 2.508 2.422 2.664 . 0 0 "[ . 1 . 2]" 1
221 2 11 LEU HA 2 11 LEU HB3 3.000 . 3.300 3.028 2.981 3.041 . 0 0 "[ . 1 . 2]" 1
222 2 11 LEU HA 2 11 LEU QD 2.400 . 3.200 2.000 1.866 2.410 . 0 0 "[ . 1 . 2]" 1
223 2 11 LEU HA 2 11 LEU HG 4.000 . 5.000 3.199 2.259 3.687 . 0 0 "[ . 1 . 2]" 1
224 2 11 LEU HA 2 14 ALA MB 4.000 . 5.500 2.734 2.467 3.078 . 0 0 "[ . 1 . 2]" 1
225 2 11 LEU HA 2 15 LEU H 4.000 . 5.000 4.538 4.408 4.703 . 0 0 "[ . 1 . 2]" 1
226 2 11 LEU HA 2 15 LEU HG 4.000 . 5.000 4.280 4.161 4.453 . 0 0 "[ . 1 . 2]" 1
227 2 11 LEU HB2 2 11 LEU QD 2.400 . 3.200 2.179 2.049 2.425 . 0 0 "[ . 1 . 2]" 1
228 2 11 LEU HB3 2 11 LEU QD 2.400 . 3.200 2.229 2.083 2.355 . 0 0 "[ . 1 . 2]" 1
229 2 11 LEU HB3 2 11 LEU HG 2.400 . 2.700 2.540 2.436 2.991 0.291 8 0 "[ . 1 . 2]" 1
230 2 11 LEU HB3 2 12 VAL H 4.000 . 5.000 2.273 2.062 2.527 . 0 0 "[ . 1 . 2]" 1
231 2 11 LEU QD 2 15 LEU H 4.000 . 5.500 3.845 3.364 4.112 . 0 0 "[ . 1 . 2]" 1
232 2 11 LEU QD 2 26 TYR QD 4.000 . 5.500 2.260 1.940 3.018 . 0 0 "[ . 1 . 2]" 1
233 2 11 LEU HG 2 15 LEU MD1 4.000 . 5.500 3.330 2.409 4.597 . 0 0 "[ . 1 . 2]" 1
234 2 11 LEU O 2 15 LEU H 2.000 . 2.300 2.244 2.197 2.329 0.029 7 0 "[ . 1 . 2]" 1
235 2 11 LEU O 2 15 LEU N 2.850 2.400 3.300 3.077 3.035 3.169 . 0 0 "[ . 1 . 2]" 1
236 2 12 VAL H 2 12 VAL HB 3.000 . 3.300 2.671 2.013 2.780 . 0 0 "[ . 1 . 2]" 1
237 2 12 VAL H 2 12 VAL QG 3.000 . 3.800 2.084 2.012 2.895 . 0 0 "[ . 1 . 2]" 1
238 2 12 VAL H 2 13 GLU H 4.000 . 5.000 2.953 2.772 3.073 . 0 0 "[ . 1 . 2]" 1
239 2 12 VAL HA 2 12 VAL HB 3.000 . 3.300 3.021 2.833 3.034 . 0 0 "[ . 1 . 2]" 1
240 2 12 VAL HA 2 12 VAL QG 2.400 . 3.200 2.035 1.999 2.105 . 0 0 "[ . 1 . 2]" 1
241 2 12 VAL HA 2 13 GLU H 4.000 . 5.000 3.578 3.549 3.592 . 0 0 "[ . 1 . 2]" 1
242 2 12 VAL HA 2 15 LEU H 4.000 . 5.000 3.416 3.305 3.607 . 0 0 "[ . 1 . 2]" 1
243 2 12 VAL HA 2 15 LEU HB2 4.000 . 5.000 3.277 3.063 3.507 . 0 0 "[ . 1 . 2]" 1
244 2 12 VAL HA 2 15 LEU MD1 4.000 . 5.500 2.348 1.959 3.372 . 0 0 "[ . 1 . 2]" 1
245 2 12 VAL HA 2 15 LEU MD2 4.000 . 5.500 4.209 3.833 4.575 . 0 0 "[ . 1 . 2]" 1
246 2 12 VAL HA 2 16 GLU H 4.000 . 5.000 4.561 4.456 4.652 . 0 0 "[ . 1 . 2]" 1
247 2 12 VAL HB 2 13 GLU H 3.000 . 3.300 2.435 2.246 3.237 . 0 0 "[ . 1 . 2]" 1
248 2 12 VAL QG 2 13 GLU H 4.000 . 5.500 3.111 2.131 3.311 . 0 0 "[ . 1 . 2]" 1
249 2 12 VAL QG 2 25 PHE QD 4.000 . 5.500 3.635 3.317 3.674 . 0 0 "[ . 1 . 2]" 1
250 2 12 VAL QG 2 26 TYR QD 4.000 . 5.500 3.442 3.042 3.669 . 0 0 "[ . 1 . 2]" 1
251 2 12 VAL QG 2 26 TYR QE 4.000 . 5.500 3.337 2.323 3.680 . 0 0 "[ . 1 . 2]" 1
252 2 12 VAL QG 2 28 PRO QD 4.000 . 5.500 2.449 1.907 3.375 . 0 0 "[ . 1 . 2]" 1
253 2 12 VAL O 2 16 GLU H 2.000 . 2.300 2.318 2.264 2.369 0.069 1 0 "[ . 1 . 2]" 1
254 2 12 VAL O 2 16 GLU N 2.850 2.400 3.300 3.212 3.083 3.302 0.002 1 0 "[ . 1 . 2]" 1
255 2 13 GLU H 2 13 GLU HA 3.000 . 3.300 2.844 2.820 2.898 . 0 0 "[ . 1 . 2]" 1
256 2 13 GLU H 2 13 GLU QB 2.400 . 2.700 2.199 2.066 2.301 . 0 0 "[ . 1 . 2]" 1
257 2 13 GLU H 2 13 GLU QG 4.000 . 5.000 3.289 2.468 4.074 . 0 0 "[ . 1 . 2]" 1
258 2 13 GLU H 2 14 ALA H 3.000 . 3.300 2.694 2.522 2.809 . 0 0 "[ . 1 . 2]" 1
259 2 13 GLU HA 2 13 GLU QG 3.000 . 3.300 2.236 1.996 2.555 . 0 0 "[ . 1 . 2]" 1
260 2 13 GLU HA 2 14 ALA H 4.000 . 5.000 3.519 3.497 3.558 . 0 0 "[ . 1 . 2]" 1
261 2 13 GLU HA 2 16 GLU H 4.000 . 5.000 3.409 3.227 3.701 . 0 0 "[ . 1 . 2]" 1
262 2 13 GLU QB 2 14 ALA H 3.000 . 3.300 2.812 2.592 2.942 . 0 0 "[ . 1 . 2]" 1
263 2 13 GLU O 2 17 LEU H 2.000 . 2.300 2.315 2.236 2.371 0.071 6 0 "[ . 1 . 2]" 1
264 2 13 GLU O 2 17 LEU N 2.850 2.400 3.300 3.171 3.044 3.248 . 0 0 "[ . 1 . 2]" 1
265 2 14 ALA H 2 14 ALA HA 3.000 . 3.300 2.891 2.870 2.918 . 0 0 "[ . 1 . 2]" 1
266 2 14 ALA H 2 14 ALA MB 3.000 . 3.800 2.190 2.100 2.282 . 0 0 "[ . 1 . 2]" 1
267 2 14 ALA H 2 15 LEU H 3.000 . 3.300 2.538 2.451 2.621 . 0 0 "[ . 1 . 2]" 1
268 2 14 ALA H 2 15 LEU HB2 4.000 . 5.000 4.991 4.842 5.047 0.047 13 0 "[ . 1 . 2]" 1
269 2 14 ALA H 2 15 LEU MD2 4.000 . 5.500 4.569 3.814 4.637 . 0 0 "[ . 1 . 2]" 1
270 2 14 ALA HA 2 14 ALA MB 2.400 . 3.200 2.131 2.107 2.147 . 0 0 "[ . 1 . 2]" 1
271 2 14 ALA HA 2 15 LEU H 4.000 . 5.000 3.521 3.499 3.542 . 0 0 "[ . 1 . 2]" 1
272 2 14 ALA HA 2 17 LEU H 4.000 . 5.000 3.331 3.074 3.485 . 0 0 "[ . 1 . 2]" 1
273 2 14 ALA HA 2 17 LEU QB 3.000 . 3.300 2.596 1.946 2.984 . 0 0 "[ . 1 . 2]" 1
274 2 14 ALA HA 2 17 LEU QD 4.000 . 5.500 3.469 2.543 4.073 . 0 0 "[ . 1 . 2]" 1
275 2 14 ALA HA 2 18 VAL MG2 4.000 . 5.500 3.882 3.517 4.290 . 0 0 "[ . 1 . 2]" 1
276 2 14 ALA MB 2 15 LEU H 3.000 . 3.800 2.747 2.630 2.885 . 0 0 "[ . 1 . 2]" 1
277 2 14 ALA MB 2 16 GLU H 4.000 . 5.500 4.531 4.362 4.618 . 0 0 "[ . 1 . 2]" 1
278 2 14 ALA MB 2 18 VAL MG2 4.000 . 5.500 3.399 3.124 3.692 . 0 0 "[ . 1 . 2]" 1
279 2 14 ALA O 2 18 VAL H 2.000 . 2.300 2.249 2.195 2.336 0.036 10 0 "[ . 1 . 2]" 1
280 2 14 ALA O 2 18 VAL N 2.850 2.400 3.300 3.120 3.016 3.250 . 0 0 "[ . 1 . 2]" 1
281 2 15 LEU H 2 15 LEU HA 3.000 . 3.300 2.898 2.867 2.929 . 0 0 "[ . 1 . 2]" 1
282 2 15 LEU H 2 15 LEU HB2 2.400 . 2.700 2.675 2.601 2.706 0.006 4 0 "[ . 1 . 2]" 1
283 2 15 LEU H 2 15 LEU HB3 4.000 . 5.000 3.646 3.626 3.665 . 0 0 "[ . 1 . 2]" 1
284 2 15 LEU H 2 15 LEU MD1 4.000 . 5.500 3.585 3.522 3.957 . 0 0 "[ . 1 . 2]" 1
285 2 15 LEU H 2 15 LEU MD2 3.000 . 3.800 2.932 2.272 3.068 . 0 0 "[ . 1 . 2]" 1
286 2 15 LEU H 2 18 VAL H 4.000 . 5.000 4.810 4.656 5.000 . 0 0 "[ . 1 . 2]" 1
287 2 15 LEU HA 2 15 LEU HB2 3.000 . 3.300 3.031 3.026 3.036 . 0 0 "[ . 1 . 2]" 1
288 2 15 LEU HA 2 15 LEU HB3 3.000 . 3.300 2.407 2.387 2.442 . 0 0 "[ . 1 . 2]" 1
289 2 15 LEU HA 2 15 LEU MD1 4.000 . 5.500 3.820 3.424 3.870 . 0 0 "[ . 1 . 2]" 1
290 2 15 LEU HA 2 15 LEU MD2 3.000 . 3.800 2.149 1.981 2.205 . 0 0 "[ . 1 . 2]" 1
291 2 15 LEU HA 2 16 GLU H 4.000 . 5.000 3.529 3.495 3.554 . 0 0 "[ . 1 . 2]" 1
292 2 15 LEU HA 2 18 VAL H 4.000 . 5.000 3.427 3.172 3.679 . 0 0 "[ . 1 . 2]" 1
293 2 15 LEU HA 2 18 VAL HB 3.000 . 3.300 2.977 2.601 3.258 . 0 0 "[ . 1 . 2]" 1
294 2 15 LEU HA 2 18 VAL MG1 4.000 . 5.500 4.380 4.108 4.595 . 0 0 "[ . 1 . 2]" 1
295 2 15 LEU HA 2 18 VAL MG2 3.000 . 3.800 3.051 2.198 3.201 . 0 0 "[ . 1 . 2]" 1
296 2 15 LEU HA 2 19 CYS H 4.000 . 5.000 3.614 3.117 4.225 . 0 0 "[ . 1 . 2]" 1
297 2 15 LEU HB2 2 16 GLU H 4.000 . 5.000 2.728 2.561 2.978 . 0 0 "[ . 1 . 2]" 1
298 2 15 LEU HB3 2 15 LEU MD1 2.400 . 3.200 2.311 2.162 2.416 . 0 0 "[ . 1 . 2]" 1
299 2 15 LEU HB3 2 16 GLU H 4.000 . 5.000 3.912 3.787 4.105 . 0 0 "[ . 1 . 2]" 1
300 2 15 LEU MD1 2 15 LEU MD2 2.400 . 3.200 2.013 1.928 2.067 . 0 0 "[ . 1 . 2]" 1
301 2 15 LEU MD1 2 15 LEU HG 2.400 . 3.200 2.130 2.116 2.143 . 0 0 "[ . 1 . 2]" 1
302 2 15 LEU MD1 2 25 PHE QD 4.000 . 5.500 1.974 1.853 2.123 . 0 0 "[ . 1 . 2]" 1
303 2 15 LEU MD1 2 25 PHE QE 4.000 . 5.500 3.354 2.898 3.832 . 0 0 "[ . 1 . 2]" 1
304 2 15 LEU MD1 2 26 TYR QB 4.000 . 5.500 1.874 1.712 2.174 . 0 0 "[ . 1 . 2]" 1
305 2 15 LEU MD1 2 26 TYR QD 4.000 . 5.500 2.429 2.061 2.698 . 0 0 "[ . 1 . 2]" 1
306 2 15 LEU MD2 2 15 LEU HG 2.400 . 3.200 2.136 2.125 2.147 . 0 0 "[ . 1 . 2]" 1
307 2 15 LEU MD2 2 16 GLU H 4.000 . 5.500 4.498 4.193 4.568 . 0 0 "[ . 1 . 2]" 1
308 2 15 LEU MD2 2 18 VAL HB 4.000 . 5.500 4.100 3.720 4.388 . 0 0 "[ . 1 . 2]" 1
309 2 15 LEU MD2 2 18 VAL MG2 4.000 . 5.500 3.570 3.072 3.825 . 0 0 "[ . 1 . 2]" 1
310 2 15 LEU MD2 2 25 PHE QD 4.000 . 5.500 4.001 3.806 4.221 . 0 0 "[ . 1 . 2]" 1
311 2 15 LEU MD2 2 26 TYR QB 4.000 . 5.500 3.492 3.259 3.777 . 0 0 "[ . 1 . 2]" 1
312 2 15 LEU MD2 2 26 TYR QD 4.000 . 5.500 4.118 4.100 4.146 . 0 0 "[ . 1 . 2]" 1
313 2 15 LEU O 2 19 CYS H 2.000 . 2.300 2.234 2.204 2.311 0.011 3 0 "[ . 1 . 2]" 1
314 2 15 LEU O 2 19 CYS N 2.850 2.400 3.300 3.024 2.798 3.189 . 0 0 "[ . 1 . 2]" 1
315 2 16 GLU H 2 16 GLU HA 3.000 . 3.300 2.893 2.862 2.927 . 0 0 "[ . 1 . 2]" 1
316 2 16 GLU H 2 16 GLU QB 3.000 . 3.300 2.234 2.124 2.515 . 0 0 "[ . 1 . 2]" 1
317 2 16 GLU H 2 16 GLU QG 4.000 . 5.000 3.714 1.987 4.056 . 0 0 "[ . 1 . 2]" 1
318 2 16 GLU H 2 17 LEU H 3.000 . 3.300 2.523 2.399 2.695 . 0 0 "[ . 1 . 2]" 1
319 2 16 GLU H 2 18 VAL H 4.000 . 5.000 4.100 3.908 4.482 . 0 0 "[ . 1 . 2]" 1
320 2 16 GLU H 2 25 PHE QE 4.000 . 5.000 4.192 3.709 4.486 . 0 0 "[ . 1 . 2]" 1
321 2 16 GLU HA 2 17 LEU H 4.000 . 5.000 3.522 3.501 3.560 . 0 0 "[ . 1 . 2]" 1
322 2 16 GLU HA 2 19 CYS H 4.000 . 5.000 4.233 3.669 4.573 . 0 0 "[ . 1 . 2]" 1
323 2 16 GLU HA 2 25 PHE QE 3.000 . 3.300 2.803 2.105 2.980 . 0 0 "[ . 1 . 2]" 1
324 2 16 GLU QB 2 17 LEU H 3.000 . 3.300 2.722 2.516 2.828 . 0 0 "[ . 1 . 2]" 1
325 2 16 GLU QB 2 17 LEU QD 4.000 . 5.500 3.464 3.191 3.692 . 0 0 "[ . 1 . 2]" 1
326 2 17 LEU H 2 17 LEU HA 3.000 . 3.300 2.891 2.855 2.933 . 0 0 "[ . 1 . 2]" 1
327 2 17 LEU H 2 17 LEU QB 3.000 . 3.300 2.094 2.014 2.185 . 0 0 "[ . 1 . 2]" 1
328 2 17 LEU H 2 17 LEU QD 4.000 . 5.500 3.112 2.690 3.395 . 0 0 "[ . 1 . 2]" 1
329 2 17 LEU H 2 17 LEU HG 4.000 . 5.000 4.360 3.764 4.497 . 0 0 "[ . 1 . 2]" 1
330 2 17 LEU H 2 18 VAL H 4.000 . 5.000 2.572 2.365 2.820 . 0 0 "[ . 1 . 2]" 1
331 2 17 LEU HA 2 17 LEU QD 3.000 . 3.800 2.153 1.784 2.618 . 0 0 "[ . 1 . 2]" 1
332 2 17 LEU HA 2 17 LEU HG 3.000 . 3.300 2.476 2.054 3.516 0.216 2 0 "[ . 1 . 2]" 1
333 2 17 LEU HA 2 18 VAL H 4.000 . 5.000 3.537 3.496 3.582 . 0 0 "[ . 1 . 2]" 1
334 2 17 LEU QB 2 17 LEU QD 2.400 . 3.200 1.910 1.779 2.066 . 0 0 "[ . 1 . 2]" 1
335 2 17 LEU QB 2 17 LEU HG 2.400 . 2.700 2.398 2.155 2.513 . 0 0 "[ . 1 . 2]" 1
336 2 17 LEU QB 2 18 VAL H 4.000 . 5.000 2.734 2.332 3.008 . 0 0 "[ . 1 . 2]" 1
337 2 18 VAL H 2 18 VAL HB 2.400 . 2.700 2.563 2.514 2.673 . 0 0 "[ . 1 . 2]" 1
338 2 18 VAL H 2 18 VAL MG1 4.000 . 5.500 3.787 3.762 3.807 . 0 0 "[ . 1 . 2]" 1
339 2 18 VAL H 2 18 VAL MG2 3.000 . 3.800 2.199 1.949 2.465 . 0 0 "[ . 1 . 2]" 1
340 2 18 VAL H 2 19 CYS H 4.000 . 5.000 2.885 2.595 3.200 . 0 0 "[ . 1 . 2]" 1
341 2 18 VAL HA 2 18 VAL HB 3.000 . 3.300 3.035 3.031 3.038 . 0 0 "[ . 1 . 2]" 1
342 2 18 VAL HA 2 18 VAL MG1 3.000 . 3.800 2.302 2.186 2.415 . 0 0 "[ . 1 . 2]" 1
343 2 18 VAL HA 2 18 VAL MG2 3.000 . 3.800 2.404 2.295 2.479 . 0 0 "[ . 1 . 2]" 1
344 2 18 VAL HA 2 19 CYS H 4.000 . 5.000 3.585 3.579 3.592 . 0 0 "[ . 1 . 2]" 1
345 2 18 VAL HB 2 18 VAL MG1 2.400 . 3.200 2.138 2.121 2.152 . 0 0 "[ . 1 . 2]" 1
346 2 18 VAL HB 2 18 VAL MG2 2.400 . 3.200 2.127 2.113 2.148 . 0 0 "[ . 1 . 2]" 1
347 2 18 VAL HB 2 19 CYS H 4.000 . 5.000 2.001 1.916 2.238 . 0 0 "[ . 1 . 2]" 1
348 2 18 VAL MG1 2 18 VAL MG2 2.400 . 3.200 2.018 1.920 2.075 . 0 0 "[ . 1 . 2]" 1
349 2 18 VAL MG1 2 19 CYS H 4.000 . 5.500 2.971 2.775 3.289 . 0 0 "[ . 1 . 2]" 1
350 2 18 VAL MG2 2 19 CYS H 4.000 . 5.500 3.600 3.532 3.702 . 0 0 "[ . 1 . 2]" 1
351 2 19 CYS H 2 19 CYS HB2 3.000 . 3.300 2.299 2.090 2.783 . 0 0 "[ . 1 . 2]" 1
352 2 19 CYS H 2 19 CYS HB3 4.000 . 5.000 3.497 3.275 3.646 . 0 0 "[ . 1 . 2]" 1
353 2 19 CYS H 2 20 GLY H 3.000 . 3.300 2.989 2.537 3.323 0.023 11 0 "[ . 1 . 2]" 1
354 2 19 CYS HB2 2 20 GLY H 4.000 . 5.000 2.361 1.953 2.791 . 0 0 "[ . 1 . 2]" 1
355 2 19 CYS HB2 2 25 PHE QE 4.000 . 5.000 4.006 3.107 4.483 . 0 0 "[ . 1 . 2]" 1
356 2 19 CYS HB3 2 20 GLY H 4.000 . 5.000 2.605 1.999 3.299 . 0 0 "[ . 1 . 2]" 1
357 2 19 CYS HB3 2 25 PHE QD 4.000 . 5.000 3.059 2.265 3.856 . 0 0 "[ . 1 . 2]" 1
358 2 20 GLY QA 2 21 GLU H 4.000 . 5.000 2.818 2.593 2.956 . 0 0 "[ . 1 . 2]" 1
359 2 21 GLU H 2 22 ARG H 4.000 3.700 6.000 4.613 4.504 4.684 . 0 0 "[ . 1 . 2]" 1
360 2 21 GLU H 2 24 GLY QA 4.000 . 5.000 4.451 4.220 4.529 . 0 0 "[ . 1 . 2]" 1
361 2 21 GLU HA 2 22 ARG H 2.400 . 2.700 2.461 2.258 2.693 . 0 0 "[ . 1 . 2]" 1
362 2 21 GLU QB 2 22 ARG H 4.000 . 5.000 2.572 1.997 3.100 . 0 0 "[ . 1 . 2]" 1
363 2 21 GLU QB 2 22 ARG HA 4.000 . 5.000 4.414 4.247 4.499 . 0 0 "[ . 1 . 2]" 1
364 2 22 ARG H 2 22 ARG QB 3.000 . 3.300 2.295 2.122 2.500 . 0 0 "[ . 1 . 2]" 1
365 2 22 ARG H 2 22 ARG QG 4.000 . 5.000 3.397 2.303 4.117 . 0 0 "[ . 1 . 2]" 1
366 2 22 ARG HA 2 22 ARG QD 4.000 . 5.000 3.312 2.106 4.126 . 0 0 "[ . 1 . 2]" 1
367 2 22 ARG HA 2 22 ARG QG 3.000 . 3.300 2.326 2.026 2.730 . 0 0 "[ . 1 . 2]" 1
368 2 22 ARG QB 2 22 ARG QD 3.000 . 3.300 2.082 1.930 2.255 . 0 0 "[ . 1 . 2]" 1
369 2 24 GLY QA 2 25 PHE H 3.000 . 3.300 2.822 2.690 2.973 . 0 0 "[ . 1 . 2]" 1
370 2 24 GLY QA 2 25 PHE QD 4.000 . 5.000 3.515 2.988 3.905 . 0 0 "[ . 1 . 2]" 1
371 2 25 PHE H 2 25 PHE QD 4.000 . 5.000 3.056 2.478 3.504 . 0 0 "[ . 1 . 2]" 1
372 2 25 PHE HA 2 25 PHE QB 2.400 . 2.700 2.195 2.186 2.210 . 0 0 "[ . 1 . 2]" 1
373 2 25 PHE HA 2 25 PHE QD 4.000 . 5.000 3.708 3.682 3.724 . 0 0 "[ . 1 . 2]" 1
374 2 25 PHE HA 2 26 TYR H 3.000 . 3.300 2.673 2.622 2.753 . 0 0 "[ . 1 . 2]" 1
375 2 25 PHE QB 2 25 PHE QD 2.400 . 2.700 2.151 2.148 2.154 . 0 0 "[ . 1 . 2]" 1
376 2 25 PHE QB 2 26 TYR H 4.000 . 5.000 1.971 1.928 2.033 . 0 0 "[ . 1 . 2]" 1
377 2 25 PHE QD 2 26 TYR H 4.000 . 5.000 2.839 2.329 3.242 . 0 0 "[ . 1 . 2]" 1
378 2 25 PHE QD 2 27 THR HA 4.000 . 5.000 4.023 3.678 4.518 . 0 0 "[ . 1 . 2]" 1
379 2 25 PHE QD 2 27 THR MG 4.000 . 5.500 3.017 2.469 3.675 . 0 0 "[ . 1 . 2]" 1
380 2 25 PHE QE 2 27 THR MG 4.000 . 5.500 2.545 1.833 3.630 . 0 0 "[ . 1 . 2]" 1
381 2 26 TYR H 2 26 TYR QD 4.000 . 5.000 4.169 4.041 4.208 . 0 0 "[ . 1 . 2]" 1
382 2 26 TYR HA 2 26 TYR QD 3.000 . 3.300 2.301 2.088 2.613 . 0 0 "[ . 1 . 2]" 1
383 2 26 TYR HA 2 27 THR H 2.400 . 2.700 2.210 2.156 2.302 . 0 0 "[ . 1 . 2]" 1
384 2 26 TYR QB 2 27 THR H 4.000 . 5.000 3.939 3.679 4.041 . 0 0 "[ . 1 . 2]" 1
385 2 26 TYR QD 2 27 THR HA 4.000 . 5.000 4.382 3.693 4.519 . 0 0 "[ . 1 . 2]" 1
386 2 26 TYR QD 2 28 PRO HA 4.000 . 5.000 4.410 4.205 4.500 . 0 0 "[ . 1 . 2]" 1
387 2 26 TYR QD 2 28 PRO QD 4.000 . 5.000 3.121 2.526 3.311 . 0 0 "[ . 1 . 2]" 1
388 2 26 TYR QD 2 28 PRO QG 4.000 . 5.000 3.916 3.658 4.000 . 0 0 "[ . 1 . 2]" 1
389 2 26 TYR QE 2 28 PRO HA 4.000 . 5.000 3.234 2.698 3.996 . 0 0 "[ . 1 . 2]" 1
390 2 26 TYR QE 2 28 PRO QD 4.000 . 5.000 3.124 2.603 3.588 . 0 0 "[ . 1 . 2]" 1
391 2 26 TYR QE 2 28 PRO QG 4.000 . 5.000 2.685 2.189 3.721 . 0 0 "[ . 1 . 2]" 1
392 2 27 THR HA 2 28 PRO QD 2.400 . 2.700 2.000 1.958 2.031 . 0 0 "[ . 1 . 2]" 1
393 2 27 THR MG 2 28 PRO QD 4.000 . 5.500 3.473 3.269 3.716 . 0 0 "[ . 1 . 2]" 1
394 2 28 PRO HA 2 28 PRO QD 4.000 . 5.000 3.366 3.320 3.431 . 0 0 "[ . 1 . 2]" 1
395 2 28 PRO HA 2 29 LYS H 2.400 . 2.700 2.356 2.191 2.698 . 0 0 "[ . 1 . 2]" 1
396 2 28 PRO QB 2 29 LYS H 4.000 . 5.000 3.185 2.216 3.873 . 0 0 "[ . 1 . 2]" 1
397 2 29 LYS H 2 29 LYS QD 4.000 . 5.000 4.041 2.067 4.484 . 0 0 "[ . 1 . 2]" 1
398 2 29 LYS H 2 29 LYS QG 4.000 . 5.000 2.852 1.958 4.118 . 0 0 "[ . 1 . 2]" 1
399 2 29 LYS QB 2 29 LYS QD 3.000 . 3.300 2.132 1.963 2.359 . 0 0 "[ . 1 . 2]" 1
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