NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
393280 |
1qhk   |
4424 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qhk
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 578
_Distance_constraint_stats_list.Viol_count 781
_Distance_constraint_stats_list.Viol_total 1884.227
_Distance_constraint_stats_list.Viol_max 0.413
_Distance_constraint_stats_list.Viol_rms 0.0374
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0081
_Distance_constraint_stats_list.Viol_average_violations_only 0.1206
_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 ASN 12.127 0.258 19 0 "[ . 1 . 2]"
1 3 PHE 3.494 0.202 10 0 "[ . 1 . 2]"
1 4 TYR 1.353 0.101 15 0 "[ . 1 . 2]"
1 5 ALA 1.936 0.182 13 0 "[ . 1 . 2]"
1 6 VAL 0.839 0.137 7 0 "[ . 1 . 2]"
1 7 ARG 2.461 0.221 3 0 "[ . 1 . 2]"
1 8 LYS 1.443 0.139 5 0 "[ . 1 . 2]"
1 12 THR 0.393 0.235 16 0 "[ . 1 . 2]"
1 13 GLY 0.393 0.235 16 0 "[ . 1 . 2]"
1 14 ILE 13.442 0.312 15 0 "[ . 1 . 2]"
1 15 TYR 0.569 0.096 4 0 "[ . 1 . 2]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 9.665 0.258 19 0 "[ . 1 . 2]"
1 18 TRP 1.185 0.119 14 0 "[ . 1 . 2]"
1 19 ASN 4.488 0.162 16 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 7.932 0.413 12 0 "[ . 1 . 2]"
1 22 LYS 12.196 0.413 12 0 "[ . 1 . 2]"
1 23 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 VAL 1.623 0.128 15 0 "[ . 1 . 2]"
1 26 ASP 1.500 0.227 4 0 "[ . 1 . 2]"
1 27 GLY 1.432 0.227 4 0 "[ . 1 . 2]"
1 28 TYR 5.082 0.258 19 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ALA 2.084 0.200 9 0 "[ . 1 . 2]"
1 32 ILE 7.670 0.342 11 0 "[ . 1 . 2]"
1 33 TYR 3.051 0.184 16 0 "[ . 1 . 2]"
1 34 LYS 0.082 0.028 3 0 "[ . 1 . 2]"
1 35 LYS 1.587 0.182 13 0 "[ . 1 . 2]"
1 36 PHE 4.072 0.237 4 0 "[ . 1 . 2]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 SER 1.395 0.096 12 0 "[ . 1 . 2]"
1 39 TYR 1.532 0.096 12 0 "[ . 1 . 2]"
1 40 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLN 10.980 0.224 10 0 "[ . 1 . 2]"
1 42 ALA 18.768 0.244 9 0 "[ . 1 . 2]"
1 43 LYS 3.081 0.194 6 0 "[ . 1 . 2]"
1 44 SER 1.382 0.160 6 0 "[ . 1 . 2]"
1 45 PHE 1.996 0.170 1 0 "[ . 1 . 2]"
1 46 LEU 9.414 0.260 4 0 "[ . 1 . 2]"
1 47 GLY 0.100 0.065 18 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 ASN HA 1 2 ASN HB3 3.000 . 3.300 2.551 2.319 2.758 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASN HA 1 37 ASN HA 4.000 . 5.000 4.074 3.820 4.336 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN HB3 1 17 THR H 4.000 . 5.000 5.187 5.129 5.258 0.258 19 0 "[ . 1 . 2]" 1
4 1 2 ASN H 1 2 ASN HB3 4.000 . 5.000 3.730 3.542 3.905 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN HB3 1 3 PHE H 4.000 . 5.000 2.242 1.875 2.811 . 0 0 "[ . 1 . 2]" 1
6 1 2 ASN HB2 1 17 THR H 4.000 . 5.000 4.450 3.895 5.080 0.080 20 0 "[ . 1 . 2]" 1
7 1 2 ASN H 1 2 ASN HB2 3.000 . 3.300 2.757 2.485 2.906 . 0 0 "[ . 1 . 2]" 1
8 1 2 ASN HB2 1 3 PHE H 3.000 . 3.300 3.469 3.424 3.502 0.202 10 0 "[ . 1 . 2]" 1
9 1 2 ASN H 1 2 ASN HA 2.400 . 2.700 2.933 2.898 2.958 0.258 15 0 "[ . 1 . 2]" 1
10 1 3 PHE HA 1 16 ASN HA 4.000 . 5.000 2.005 1.809 2.344 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE HA 1 3 PHE QD 4.000 . 5.000 2.931 2.641 3.128 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE QB 1 3 PHE QE 4.000 . 5.000 3.963 3.958 3.968 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE H 1 3 PHE QB 3.000 . 3.300 2.333 2.227 2.467 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE QB 1 36 PHE H 4.000 . 5.000 3.539 3.145 3.744 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE QB 1 4 TYR H 4.000 . 5.000 3.019 2.746 3.264 . 0 0 "[ . 1 . 2]" 1
16 1 2 ASN HA 1 3 PHE H 2.400 . 2.700 2.532 2.361 2.701 0.001 14 0 "[ . 1 . 2]" 1
17 1 3 PHE H 1 37 ASN HA 4.000 . 5.000 2.748 2.404 3.250 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE H 1 3 PHE QD 4.000 . 5.000 2.779 2.038 3.847 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE H 1 36 PHE H 4.000 . 5.000 3.742 3.333 3.973 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE QD 1 38 SER HA 4.000 . 5.000 3.884 3.303 4.489 . 0 0 "[ . 1 . 2]" 1
21 1 3 PHE QD 1 14 ILE MG 4.000 . 5.500 2.304 1.738 3.072 0.062 17 0 "[ . 1 . 2]" 1
22 1 3 PHE QE 1 39 TYR HA 4.000 . 5.000 4.000 3.027 4.460 . 0 0 "[ . 1 . 2]" 1
23 1 4 TYR HA 1 35 LYS QB 4.000 . 5.500 4.448 3.154 4.731 . 0 0 "[ . 1 . 2]" 1
24 1 4 TYR HA 1 5 ALA MB 4.000 . 5.500 4.068 3.988 4.120 . 0 0 "[ . 1 . 2]" 1
25 1 3 PHE QB 1 4 TYR HA 4.000 . 5.500 4.017 3.957 4.067 . 0 0 "[ . 1 . 2]" 1
26 1 4 TYR HA 1 4 TYR QB 2.400 . 2.700 2.522 2.514 2.529 . 0 0 "[ . 1 . 2]" 1
27 1 4 TYR HA 1 4 TYR QD 4.000 . 5.000 2.491 1.699 2.855 0.101 15 0 "[ . 1 . 2]" 1
28 1 4 TYR HA 1 35 LYS HA 3.000 . 3.300 2.359 1.768 2.565 0.032 19 0 "[ . 1 . 2]" 1
29 1 4 TYR QB 1 6 VAL MG2 4.000 . 5.500 1.841 1.720 2.049 0.080 15 0 "[ . 1 . 2]" 1
30 1 4 TYR QB 1 6 VAL MG1 4.000 . 5.500 4.198 4.080 4.287 . 0 0 "[ . 1 . 2]" 1
31 1 4 TYR QB 1 24 GLN QB 4.000 . 5.500 4.086 3.830 4.464 . 0 0 "[ . 1 . 2]" 1
32 1 4 TYR QB 1 24 GLN QG 4.000 . 5.500 4.108 3.133 4.395 . 0 0 "[ . 1 . 2]" 1
33 1 4 TYR QB 1 15 TYR HB2 4.000 . 5.000 2.276 1.831 2.615 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR QB 1 15 TYR QE 4.000 . 5.000 3.334 2.687 3.929 . 0 0 "[ . 1 . 2]" 1
35 1 4 TYR QB 1 4 TYR QE 4.000 . 5.000 3.966 3.947 3.995 . 0 0 "[ . 1 . 2]" 1
36 1 4 TYR QB 1 15 TYR QD 4.000 . 5.000 1.804 1.704 2.021 0.096 4 0 "[ . 1 . 2]" 1
37 1 4 TYR QB 1 5 ALA H 4.000 . 5.000 3.739 3.647 3.795 . 0 0 "[ . 1 . 2]" 1
38 1 4 TYR H 1 4 TYR QB 3.000 . 3.300 2.654 2.564 2.747 . 0 0 "[ . 1 . 2]" 1
39 1 4 TYR H 1 14 ILE MG 4.000 . 5.500 2.467 2.124 2.982 . 0 0 "[ . 1 . 2]" 1
40 1 4 TYR H 1 15 TYR HB2 4.000 . 5.000 2.841 2.546 3.050 . 0 0 "[ . 1 . 2]" 1
41 1 4 TYR H 1 15 TYR HB3 4.000 . 5.000 4.263 3.938 4.473 . 0 0 "[ . 1 . 2]" 1
42 1 3 PHE HA 1 4 TYR H 2.400 . 2.700 2.322 2.279 2.410 . 0 0 "[ . 1 . 2]" 1
43 1 4 TYR H 1 16 ASN HA 4.000 . 5.000 3.817 3.649 4.045 . 0 0 "[ . 1 . 2]" 1
44 1 4 TYR H 1 4 TYR QD 4.000 . 5.000 4.344 4.284 4.406 . 0 0 "[ . 1 . 2]" 1
45 1 4 TYR H 1 15 TYR H 4.000 . 5.000 2.237 1.942 2.525 . 0 0 "[ . 1 . 2]" 1
46 1 4 TYR QD 1 5 ALA HA 4.000 . 5.000 4.506 4.346 4.712 . 0 0 "[ . 1 . 2]" 1
47 1 4 TYR QD 1 33 TYR QB 4.000 . 5.500 2.709 2.258 3.161 . 0 0 "[ . 1 . 2]" 1
48 1 4 TYR QD 1 21 CYS QB 4.000 . 5.500 2.504 2.071 3.323 . 0 0 "[ . 1 . 2]" 1
49 1 4 TYR QD 1 6 VAL MG2 4.000 . 5.500 1.952 1.735 2.454 0.065 19 0 "[ . 1 . 2]" 1
50 1 4 TYR QD 1 6 VAL MG1 4.000 . 5.500 4.114 3.975 4.223 . 0 0 "[ . 1 . 2]" 1
51 1 4 TYR QD 1 25 VAL MG2 4.000 . 5.500 3.553 3.089 4.016 . 0 0 "[ . 1 . 2]" 1
52 1 4 TYR HA 1 4 TYR QE 4.000 . 5.000 4.115 3.898 4.345 . 0 0 "[ . 1 . 2]" 1
53 1 4 TYR QE 1 34 LYS HA 4.000 . 5.000 3.638 3.110 4.416 . 0 0 "[ . 1 . 2]" 1
54 1 4 TYR QE 1 33 TYR QB 4.000 . 5.000 2.160 1.732 2.700 0.068 3 0 "[ . 1 . 2]" 1
55 1 4 TYR QE 1 21 CYS QB 4.000 . 5.500 3.817 3.503 4.261 . 0 0 "[ . 1 . 2]" 1
56 1 4 TYR QE 1 35 LYS QB 4.000 . 5.000 2.974 1.835 3.423 . 0 0 "[ . 1 . 2]" 1
57 1 4 TYR QE 1 35 LYS QD 4.000 . 5.500 3.639 2.288 4.549 . 0 0 "[ . 1 . 2]" 1
58 1 4 TYR QE 1 35 LYS QG 4.000 . 5.500 2.653 2.032 4.157 . 0 0 "[ . 1 . 2]" 1
59 1 5 ALA HA 1 14 ILE MD 4.000 . 5.500 3.420 2.493 3.796 . 0 0 "[ . 1 . 2]" 1
60 1 5 ALA HA 1 14 ILE QG 4.000 . 5.000 2.083 1.719 2.425 0.081 18 0 "[ . 1 . 2]" 1
61 1 5 ALA HA 1 14 ILE MG 4.000 . 5.500 2.995 2.258 4.243 . 0 0 "[ . 1 . 2]" 1
62 1 5 ALA HA 1 42 ALA MB 4.000 . 5.500 3.338 2.769 4.098 . 0 0 "[ . 1 . 2]" 1
63 1 5 ALA HA 1 14 ILE HB 4.000 . 5.000 4.400 3.769 4.664 . 0 0 "[ . 1 . 2]" 1
64 1 5 ALA HA 1 5 ALA MB 2.400 . 3.200 2.142 2.122 2.164 . 0 0 "[ . 1 . 2]" 1
65 1 5 ALA HA 1 15 TYR H 4.000 . 5.000 3.872 3.660 4.188 . 0 0 "[ . 1 . 2]" 1
66 1 5 ALA HA 1 13 GLY QA 4.000 . 5.500 4.465 4.075 4.849 . 0 0 "[ . 1 . 2]" 1
67 1 5 ALA HA 1 14 ILE HA 3.000 . 3.300 2.172 1.858 2.549 . 0 0 "[ . 1 . 2]" 1
68 1 5 ALA HA 1 6 VAL H 2.400 . 2.700 2.279 2.210 2.404 . 0 0 "[ . 1 . 2]" 1
69 1 5 ALA MB 1 14 ILE MD 3.000 . 4.300 2.603 1.749 2.972 0.051 6 0 "[ . 1 . 2]" 1
70 1 5 ALA MB 1 14 ILE QG 3.000 . 3.800 2.560 2.156 2.828 . 0 0 "[ . 1 . 2]" 1
71 1 5 ALA MB 1 46 LEU MD1 4.000 . 6.000 2.635 1.700 3.610 0.100 18 0 "[ . 1 . 2]" 1
72 1 5 ALA MB 1 6 VAL MG2 4.000 . 6.000 3.965 3.573 4.185 . 0 0 "[ . 1 . 2]" 1
73 1 5 ALA MB 1 42 ALA MB 3.000 . 4.300 2.160 1.834 2.704 . 0 0 "[ . 1 . 2]" 1
74 1 5 ALA MB 1 45 PHE QB 4.000 . 6.000 3.310 2.779 3.771 . 0 0 "[ . 1 . 2]" 1
75 1 5 ALA MB 1 42 ALA HA 3.000 . 3.800 2.882 2.317 3.210 . 0 0 "[ . 1 . 2]" 1
76 1 5 ALA MB 1 36 PHE QE 4.000 . 5.500 3.251 2.756 3.798 . 0 0 "[ . 1 . 2]" 1
77 1 5 ALA MB 1 36 PHE QD 4.000 . 5.500 2.194 1.819 2.776 . 0 0 "[ . 1 . 2]" 1
78 1 5 ALA MB 1 34 LYS H 3.000 . 3.800 3.131 2.853 3.236 . 0 0 "[ . 1 . 2]" 1
79 1 5 ALA H 1 5 ALA MB 2.400 . 3.200 2.191 2.109 2.300 . 0 0 "[ . 1 . 2]" 1
80 1 5 ALA MB 1 6 VAL H 4.000 . 5.500 3.579 3.404 3.689 . 0 0 "[ . 1 . 2]" 1
81 1 5 ALA H 1 42 ALA MB 4.000 . 5.500 3.309 2.931 3.615 . 0 0 "[ . 1 . 2]" 1
82 1 5 ALA H 1 35 LYS HA 3.000 . 3.300 3.304 2.545 3.482 0.182 13 0 "[ . 1 . 2]" 1
83 1 4 TYR HA 1 5 ALA H 2.400 . 2.700 2.190 2.138 2.239 . 0 0 "[ . 1 . 2]" 1
84 1 4 TYR QD 1 5 ALA H 4.000 . 5.000 2.770 2.431 3.246 . 0 0 "[ . 1 . 2]" 1
85 1 5 ALA H 1 34 LYS H 4.000 . 5.000 3.614 3.214 3.930 . 0 0 "[ . 1 . 2]" 1
86 1 6 VAL HA 1 6 VAL MG2 3.000 . 3.800 2.399 2.247 2.513 . 0 0 "[ . 1 . 2]" 1
87 1 6 VAL HA 1 6 VAL MG1 3.000 . 3.800 2.296 2.133 2.422 . 0 0 "[ . 1 . 2]" 1
88 1 6 VAL HA 1 33 TYR HA 3.000 . 3.300 2.188 1.785 2.567 0.015 20 0 "[ . 1 . 2]" 1
89 1 6 VAL HB 1 6 VAL MG2 2.400 . 3.200 2.138 2.105 2.151 . 0 0 "[ . 1 . 2]" 1
90 1 6 VAL HB 1 7 ARG HA 4.000 . 5.000 4.440 4.105 4.975 . 0 0 "[ . 1 . 2]" 1
91 1 6 VAL HB 1 15 TYR QE 4.000 . 5.000 2.233 1.814 3.073 . 0 0 "[ . 1 . 2]" 1
92 1 6 VAL HB 1 13 GLY H 4.000 . 5.000 3.706 3.002 4.554 . 0 0 "[ . 1 . 2]" 1
93 1 6 VAL H 1 6 VAL HB 3.000 . 3.300 2.629 2.433 2.909 . 0 0 "[ . 1 . 2]" 1
94 1 6 VAL MG1 1 25 VAL MG1 4.000 . 6.000 2.644 2.049 3.445 . 0 0 "[ . 1 . 2]" 1
95 1 6 VAL MG1 1 7 ARG QB 4.000 . 5.500 3.970 2.851 4.133 . 0 0 "[ . 1 . 2]" 1
96 1 6 VAL MG1 1 24 GLN QB 4.000 . 6.000 2.931 2.470 4.238 . 0 0 "[ . 1 . 2]" 1
97 1 6 VAL MG1 1 24 GLN QG 4.000 . 6.000 4.160 3.169 4.481 . 0 0 "[ . 1 . 2]" 1
98 1 6 VAL MG1 1 33 TYR QB 4.000 . 6.000 2.231 1.740 3.055 0.060 17 0 "[ . 1 . 2]" 1
99 1 6 VAL MG1 1 7 ARG HA 3.000 . 3.800 3.290 3.191 3.361 . 0 0 "[ . 1 . 2]" 1
100 1 6 VAL MG1 1 8 LYS H 4.000 . 5.500 2.814 1.804 4.308 . 0 0 "[ . 1 . 2]" 1
101 1 6 VAL MG1 1 13 GLY H 4.000 . 5.500 4.311 3.567 4.720 . 0 0 "[ . 1 . 2]" 1
102 1 6 VAL H 1 6 VAL MG1 4.000 . 5.500 3.836 3.745 3.950 . 0 0 "[ . 1 . 2]" 1
103 1 6 VAL MG2 1 25 VAL MG1 4.000 . 6.000 2.982 2.436 3.537 . 0 0 "[ . 1 . 2]" 1
104 1 6 VAL MG2 1 24 GLN QB 4.000 . 6.000 3.174 2.675 4.308 . 0 0 "[ . 1 . 2]" 1
105 1 6 VAL MG2 1 33 TYR QB 4.000 . 6.000 1.992 1.663 2.323 0.137 7 0 "[ . 1 . 2]" 1
106 1 6 VAL MG2 1 15 TYR QE 4.000 . 5.500 2.104 1.789 3.363 0.011 14 0 "[ . 1 . 2]" 1
107 1 6 VAL MG2 1 33 TYR QD 4.000 . 5.500 3.786 3.150 4.100 . 0 0 "[ . 1 . 2]" 1
108 1 6 VAL MG2 1 13 GLY H 4.000 . 5.500 4.641 4.488 4.714 . 0 0 "[ . 1 . 2]" 1
109 1 6 VAL H 1 6 VAL MG2 4.000 . 5.500 2.445 2.121 2.730 . 0 0 "[ . 1 . 2]" 1
110 1 6 VAL H 1 14 ILE HA 3.000 . 3.300 2.854 2.455 3.327 0.027 11 0 "[ . 1 . 2]" 1
111 1 4 TYR QD 1 6 VAL H 4.000 . 5.000 4.176 3.644 4.522 . 0 0 "[ . 1 . 2]" 1
112 1 6 VAL H 1 13 GLY H 4.000 . 5.000 3.123 2.346 3.783 . 0 0 "[ . 1 . 2]" 1
113 1 6 VAL MG2 1 7 ARG H 4.000 . 5.500 3.912 3.748 4.046 . 0 0 "[ . 1 . 2]" 1
114 1 6 VAL MG1 1 7 ARG H 4.000 . 5.500 1.987 1.805 2.360 . 0 0 "[ . 1 . 2]" 1
115 1 7 ARG H 1 7 ARG QB 3.000 . 3.300 2.864 2.581 3.136 . 0 0 "[ . 1 . 2]" 1
116 1 7 ARG H 1 32 ILE HB 4.000 . 5.000 5.116 5.002 5.221 0.221 3 0 "[ . 1 . 2]" 1
117 1 6 VAL HA 1 7 ARG H 2.400 . 2.700 2.322 2.203 2.433 . 0 0 "[ . 1 . 2]" 1
118 1 7 ARG H 1 33 TYR HA 4.000 . 5.000 3.501 2.996 4.133 . 0 0 "[ . 1 . 2]" 1
119 1 7 ARG H 1 8 LYS H 3.000 . 3.300 2.063 1.726 3.017 0.074 4 0 "[ . 1 . 2]" 1
120 1 13 GLY QA 1 46 LEU MD1 4.000 . 5.500 3.422 2.697 4.142 . 0 0 "[ . 1 . 2]" 1
121 1 13 GLY QA 1 14 ILE HB 4.000 . 5.500 4.497 3.995 4.787 . 0 0 "[ . 1 . 2]" 1
122 1 13 GLY QA 1 14 ILE H 2.400 . 3.200 2.274 2.165 2.370 . 0 0 "[ . 1 . 2]" 1
123 1 12 THR HA 1 13 GLY H 3.000 . 3.300 2.601 2.129 3.535 0.235 16 0 "[ . 1 . 2]" 1
124 1 14 ILE HA 1 14 ILE MG 3.000 . 3.800 2.334 2.115 2.920 . 0 0 "[ . 1 . 2]" 1
125 1 14 ILE HB 1 14 ILE MD 2.400 . 3.200 2.494 2.055 2.617 . 0 0 "[ . 1 . 2]" 1
126 1 14 ILE HB 1 14 ILE MG 2.400 . 3.200 2.142 2.113 2.155 . 0 0 "[ . 1 . 2]" 1
127 1 14 ILE HB 1 39 TYR QD 4.000 . 5.000 3.054 1.832 3.830 . 0 0 "[ . 1 . 2]" 1
128 1 14 ILE H 1 14 ILE HB 3.000 . 3.300 2.665 2.287 2.988 . 0 0 "[ . 1 . 2]" 1
129 1 14 ILE MD 1 46 LEU MD1 4.000 . 6.000 1.937 1.731 2.681 0.069 6 0 "[ . 1 . 2]" 1
130 1 14 ILE MD 1 14 ILE MG 2.400 . 3.700 1.717 1.488 2.657 0.312 15 0 "[ . 1 . 2]" 1
131 1 14 ILE MD 1 42 ALA MB 2.400 . 3.700 1.634 1.556 1.719 0.244 9 0 "[ . 1 . 2]" 1
132 1 14 ILE MD 1 43 LYS HA 4.000 . 5.500 2.053 1.811 2.458 . 0 0 "[ . 1 . 2]" 1
133 1 14 ILE HA 1 14 ILE MD 4.000 . 5.500 3.643 3.184 3.735 . 0 0 "[ . 1 . 2]" 1
134 1 14 ILE MD 1 39 TYR QD 4.000 . 5.500 2.312 1.810 3.259 . 0 0 "[ . 1 . 2]" 1
135 1 14 ILE MD 1 46 LEU H 4.000 . 5.500 3.690 3.325 4.013 . 0 0 "[ . 1 . 2]" 1
136 1 14 ILE H 1 14 ILE MD 4.000 . 5.500 3.935 3.558 4.585 . 0 0 "[ . 1 . 2]" 1
137 1 14 ILE MD 1 43 LYS H 4.000 . 5.500 2.406 2.104 2.745 . 0 0 "[ . 1 . 2]" 1
138 1 5 ALA H 1 14 ILE MD 4.000 . 5.500 4.593 3.593 4.691 . 0 0 "[ . 1 . 2]" 1
139 1 14 ILE QG 1 14 ILE MG 3.000 . 3.800 2.389 2.001 2.486 . 0 0 "[ . 1 . 2]" 1
140 1 14 ILE MG 1 42 ALA MB 3.000 . 4.300 1.897 1.601 2.260 0.199 9 0 "[ . 1 . 2]" 1
141 1 14 ILE MG 1 39 TYR HA 4.000 . 5.500 2.477 2.073 2.872 . 0 0 "[ . 1 . 2]" 1
142 1 14 ILE MG 1 39 TYR QD 4.000 . 5.500 2.407 1.704 3.394 0.096 18 0 "[ . 1 . 2]" 1
143 1 14 ILE MG 1 39 TYR QE 4.000 . 5.500 3.251 2.443 3.651 . 0 0 "[ . 1 . 2]" 1
144 1 14 ILE MG 1 42 ALA H 4.000 . 5.500 4.317 3.928 4.660 . 0 0 "[ . 1 . 2]" 1
145 1 14 ILE H 1 14 ILE MG 4.000 . 5.500 3.788 3.260 3.983 . 0 0 "[ . 1 . 2]" 1
146 1 5 ALA H 1 14 ILE MG 4.000 . 5.500 3.561 2.992 4.699 . 0 0 "[ . 1 . 2]" 1
147 1 14 ILE QG 1 42 ALA MB 3.000 . 3.800 2.646 1.662 2.885 0.138 6 0 "[ . 1 . 2]" 1
148 1 14 ILE H 1 14 ILE QG 4.000 . 5.000 2.499 1.968 3.816 . 0 0 "[ . 1 . 2]" 1
149 1 14 ILE H 1 14 ILE HA 2.400 . 2.700 2.914 2.877 2.938 0.238 10 0 "[ . 1 . 2]" 1
150 1 15 TYR HA 1 20 GLU QB 4.000 . 5.000 3.940 3.704 4.396 . 0 0 "[ . 1 . 2]" 1
151 1 15 TYR HA 1 15 TYR HB2 3.000 . 3.300 3.007 2.994 3.015 . 0 0 "[ . 1 . 2]" 1
152 1 15 TYR HA 1 15 TYR HB3 3.000 . 3.300 2.420 2.364 2.479 . 0 0 "[ . 1 . 2]" 1
153 1 15 TYR HA 1 15 TYR QD 4.000 . 5.000 2.314 2.013 2.878 . 0 0 "[ . 1 . 2]" 1
154 1 15 TYR HB3 1 21 CYS QB 4.000 . 5.500 4.997 4.963 5.032 . 0 0 "[ . 1 . 2]" 1
155 1 15 TYR HB3 1 21 CYS HA 4.000 . 5.000 4.674 4.522 4.945 . 0 0 "[ . 1 . 2]" 1
156 1 15 TYR H 1 15 TYR HB3 4.000 . 5.000 3.691 3.637 3.790 . 0 0 "[ . 1 . 2]" 1
157 1 15 TYR HB2 1 21 CYS QB 4.000 . 5.500 4.380 3.988 4.681 . 0 0 "[ . 1 . 2]" 1
158 1 15 TYR HB2 1 21 CYS HA 4.000 . 5.000 3.948 3.683 4.169 . 0 0 "[ . 1 . 2]" 1
159 1 15 TYR H 1 15 TYR HB2 3.000 . 3.300 2.606 2.482 2.753 . 0 0 "[ . 1 . 2]" 1
160 1 14 ILE QG 1 15 TYR H 4.000 . 5.000 4.229 3.389 4.472 . 0 0 "[ . 1 . 2]" 1
161 1 14 ILE MG 1 15 TYR H 4.000 . 5.500 2.746 2.251 3.254 . 0 0 "[ . 1 . 2]" 1
162 1 14 ILE HB 1 15 TYR H 4.000 . 5.000 4.222 3.922 4.596 . 0 0 "[ . 1 . 2]" 1
163 1 4 TYR QB 1 15 TYR H 4.000 . 5.000 2.810 2.360 2.987 . 0 0 "[ . 1 . 2]" 1
164 1 14 ILE HA 1 15 TYR H 2.400 . 2.700 2.194 2.161 2.237 . 0 0 "[ . 1 . 2]" 1
165 1 15 TYR H 1 15 TYR QD 4.000 . 5.000 3.017 2.315 3.433 . 0 0 "[ . 1 . 2]" 1
166 1 15 TYR QD 1 20 GLU QB 4.000 . 5.000 3.084 2.663 3.365 . 0 0 "[ . 1 . 2]" 1
167 1 15 TYR QE 1 25 VAL MG1 4.000 . 5.500 3.964 3.482 4.172 . 0 0 "[ . 1 . 2]" 1
168 1 15 TYR HB2 1 16 ASN HA 4.000 . 5.000 4.198 4.061 4.302 . 0 0 "[ . 1 . 2]" 1
169 1 16 ASN HA 1 16 ASN QB 2.400 . 2.700 2.277 2.254 2.323 . 0 0 "[ . 1 . 2]" 1
170 1 3 PHE QD 1 16 ASN HA 4.000 . 5.000 3.504 3.184 3.752 . 0 0 "[ . 1 . 2]" 1
171 1 16 ASN HA 1 17 THR H 3.000 . 3.300 2.603 2.527 2.655 . 0 0 "[ . 1 . 2]" 1
172 1 15 TYR HB2 1 16 ASN QB 4.000 . 5.000 4.797 4.724 4.855 . 0 0 "[ . 1 . 2]" 1
173 1 16 ASN H 1 16 ASN QB 2.400 . 2.700 2.623 2.568 2.665 . 0 0 "[ . 1 . 2]" 1
174 1 16 ASN H 1 20 GLU QB 4.000 . 5.000 3.034 2.835 3.350 . 0 0 "[ . 1 . 2]" 1
175 1 15 TYR HB2 1 16 ASN H 4.000 . 5.000 3.046 2.857 3.213 . 0 0 "[ . 1 . 2]" 1
176 1 15 TYR HB3 1 16 ASN H 3.000 . 3.300 2.107 1.966 2.258 . 0 0 "[ . 1 . 2]" 1
177 1 15 TYR HA 1 16 ASN H 2.400 . 2.700 2.583 2.487 2.643 . 0 0 "[ . 1 . 2]" 1
178 1 15 TYR QD 1 16 ASN H 4.000 . 5.000 3.897 3.667 4.108 . 0 0 "[ . 1 . 2]" 1
179 1 16 ASN H 1 17 THR H 4.000 . 5.000 2.746 2.591 2.954 . 0 0 "[ . 1 . 2]" 1
180 1 17 THR HA 1 17 THR MG 3.000 . 3.800 2.008 1.968 2.080 . 0 0 "[ . 1 . 2]" 1
181 1 17 THR HA 1 17 THR HB 3.000 . 3.300 2.975 2.955 2.989 . 0 0 "[ . 1 . 2]" 1
182 1 17 THR HB 1 19 ASN H 4.000 . 5.000 3.276 3.162 3.420 . 0 0 "[ . 1 . 2]" 1
183 1 17 THR HB 1 18 TRP H 4.000 . 5.000 3.191 3.054 3.372 . 0 0 "[ . 1 . 2]" 1
184 1 17 THR HB 1 17 THR MG 2.400 . 3.200 2.105 2.096 2.129 . 0 0 "[ . 1 . 2]" 1
185 1 17 THR MG 1 18 TRP QB 4.000 . 6.000 3.504 3.293 3.805 . 0 0 "[ . 1 . 2]" 1
186 1 17 THR H 1 17 THR MG 4.000 . 5.500 4.017 4.002 4.028 . 0 0 "[ . 1 . 2]" 1
187 1 17 THR MG 1 19 ASN H 4.000 . 5.500 2.403 2.283 2.591 . 0 0 "[ . 1 . 2]" 1
188 1 17 THR MG 1 18 TRP H 4.000 . 5.500 2.162 1.964 2.377 . 0 0 "[ . 1 . 2]" 1
189 1 16 ASN H 1 17 THR MG 4.000 . 5.500 4.696 4.666 4.726 . 0 0 "[ . 1 . 2]" 1
190 1 17 THR H 1 20 GLU QB 4.000 . 5.000 2.969 2.857 3.188 . 0 0 "[ . 1 . 2]" 1
191 1 16 ASN QB 1 17 THR H 4.000 . 5.000 3.990 3.961 4.018 . 0 0 "[ . 1 . 2]" 1
192 1 15 TYR HB3 1 17 THR H 4.000 . 5.500 3.497 3.323 3.639 . 0 0 "[ . 1 . 2]" 1
193 1 17 THR H 1 17 THR HB 4.000 . 5.000 3.212 3.171 3.276 . 0 0 "[ . 1 . 2]" 1
194 1 17 THR H 1 17 THR HA 2.400 . 2.700 2.904 2.898 2.908 0.208 16 0 "[ . 1 . 2]" 1
195 1 18 TRP HA 1 21 CYS QB 4.000 . 5.500 2.655 2.304 2.785 . 0 0 "[ . 1 . 2]" 1
196 1 18 TRP H 1 18 TRP HA 3.000 . 3.300 2.932 2.924 2.940 . 0 0 "[ . 1 . 2]" 1
197 1 18 TRP QB 1 21 CYS H 4.000 . 5.500 5.000 4.929 5.068 . 0 0 "[ . 1 . 2]" 1
198 1 18 TRP QB 1 19 ASN H 3.000 . 3.800 2.437 2.242 2.739 . 0 0 "[ . 1 . 2]" 1
199 1 18 TRP H 1 18 TRP QB 2.400 . 3.200 2.234 2.098 2.302 . 0 0 "[ . 1 . 2]" 1
200 1 17 THR HA 1 18 TRP H 2.400 . 2.700 2.438 2.401 2.479 . 0 0 "[ . 1 . 2]" 1
201 1 18 TRP H 1 19 ASN H 3.000 . 3.300 2.362 2.315 2.399 . 0 0 "[ . 1 . 2]" 1
202 1 18 TRP HZ2 1 22 LYS QD 4.000 . 5.500 3.562 2.083 4.906 . 0 0 "[ . 1 . 2]" 1
203 1 18 TRP HZ2 1 22 LYS HB2 4.000 . 5.000 4.495 4.215 4.734 . 0 0 "[ . 1 . 2]" 1
204 1 18 TRP HZ2 1 22 LYS HB3 4.000 . 5.000 4.919 4.090 5.061 0.061 10 0 "[ . 1 . 2]" 1
205 1 18 TRP HH2 1 22 LYS HB2 4.000 . 5.000 4.567 4.055 5.035 0.035 11 0 "[ . 1 . 2]" 1
206 1 19 ASN HA 1 22 LYS QB 3.000 . 3.800 3.264 2.785 3.433 . 0 0 "[ . 1 . 2]" 1
207 1 17 THR MG 1 19 ASN HA 4.000 . 5.500 4.645 4.621 4.681 . 0 0 "[ . 1 . 2]" 1
208 1 19 ASN HA 1 19 ASN QB 2.400 . 2.700 2.420 2.288 2.525 . 0 0 "[ . 1 . 2]" 1
209 1 17 THR HB 1 19 ASN HA 4.000 . 5.000 5.043 4.990 5.074 0.074 14 0 "[ . 1 . 2]" 1
210 1 19 ASN HA 1 23 ASN H 4.000 . 5.000 3.114 2.766 4.068 . 0 0 "[ . 1 . 2]" 1
211 1 19 ASN HA 1 20 GLU H 4.000 . 5.000 3.580 3.556 3.589 . 0 0 "[ . 1 . 2]" 1
212 1 19 ASN HA 1 22 LYS H 4.000 . 5.000 3.998 3.240 4.313 . 0 0 "[ . 1 . 2]" 1
213 1 19 ASN H 1 19 ASN HA 2.400 . 2.700 2.838 2.814 2.862 0.162 16 0 "[ . 1 . 2]" 1
214 1 17 THR MG 1 19 ASN QB 4.000 . 5.500 2.709 2.431 2.948 . 0 0 "[ . 1 . 2]" 1
215 1 17 THR HB 1 19 ASN QB 4.000 . 5.000 3.554 3.372 3.776 . 0 0 "[ . 1 . 2]" 1
216 1 19 ASN QB 1 20 GLU H 3.000 . 3.300 2.225 2.114 2.401 . 0 0 "[ . 1 . 2]" 1
217 1 19 ASN H 1 19 ASN QB 2.400 . 2.700 2.283 2.064 2.432 . 0 0 "[ . 1 . 2]" 1
218 1 17 THR HA 1 19 ASN H 4.000 . 5.000 4.385 4.163 4.554 . 0 0 "[ . 1 . 2]" 1
219 1 18 TRP HE3 1 19 ASN H 4.000 . 5.000 4.370 2.030 5.119 0.119 14 0 "[ . 1 . 2]" 1
220 1 19 ASN H 1 20 GLU H 4.000 . 5.000 2.813 2.725 2.954 . 0 0 "[ . 1 . 2]" 1
221 1 20 GLU HA 1 23 ASN QB 3.000 . 3.300 2.480 2.014 2.883 . 0 0 "[ . 1 . 2]" 1
222 1 20 GLU HA 1 23 ASN H 4.000 . 5.000 4.182 3.493 4.564 . 0 0 "[ . 1 . 2]" 1
223 1 17 THR HA 1 20 GLU QB 4.000 . 5.000 4.196 4.139 4.370 . 0 0 "[ . 1 . 2]" 1
224 1 20 GLU H 1 20 GLU QB 2.400 . 2.700 2.485 2.454 2.537 . 0 0 "[ . 1 . 2]" 1
225 1 15 TYR HB3 1 20 GLU QG 4.000 . 5.000 3.241 2.767 3.741 . 0 0 "[ . 1 . 2]" 1
226 1 20 GLU HA 1 20 GLU QG 3.000 . 3.300 2.883 2.266 3.021 . 0 0 "[ . 1 . 2]" 1
227 1 17 THR HA 1 20 GLU QG 4.000 . 5.000 4.497 4.371 4.542 . 0 0 "[ . 1 . 2]" 1
228 1 15 TYR QD 1 20 GLU QG 4.000 . 5.000 3.946 3.515 4.019 . 0 0 "[ . 1 . 2]" 1
229 1 20 GLU H 1 20 GLU QG 2.400 . 2.700 2.160 1.939 2.300 . 0 0 "[ . 1 . 2]" 1
230 1 17 THR HB 1 20 GLU H 4.000 . 5.000 1.909 1.838 2.039 . 0 0 "[ . 1 . 2]" 1
231 1 20 GLU H 1 21 CYS H 3.000 . 3.300 2.823 2.755 2.887 . 0 0 "[ . 1 . 2]" 1
232 1 21 CYS HA 1 22 LYS HB2 4.000 . 5.000 5.358 5.312 5.413 0.413 12 0 "[ . 1 . 2]" 1
233 1 6 VAL MG2 1 21 CYS HA 4.000 . 5.500 4.361 3.955 4.743 . 0 0 "[ . 1 . 2]" 1
234 1 21 CYS H 1 21 CYS HA 3.000 . 3.300 2.854 2.772 2.883 . 0 0 "[ . 1 . 2]" 1
235 1 21 CYS HA 1 22 LYS H 4.000 . 5.000 3.465 3.441 3.519 . 0 0 "[ . 1 . 2]" 1
236 1 21 CYS QB 1 22 LYS HB2 4.000 . 5.500 3.653 3.519 3.884 . 0 0 "[ . 1 . 2]" 1
237 1 21 CYS QB 1 22 LYS HA 4.000 . 5.500 4.391 4.292 4.468 . 0 0 "[ . 1 . 2]" 1
238 1 18 TRP QB 1 21 CYS QB 4.000 . 5.500 4.383 4.135 4.443 . 0 0 "[ . 1 . 2]" 1
239 1 21 CYS H 1 21 CYS QB 3.000 . 3.800 2.196 2.140 2.251 . 0 0 "[ . 1 . 2]" 1
240 1 21 CYS QB 1 22 LYS H 4.000 . 5.500 2.062 1.884 2.474 . 0 0 "[ . 1 . 2]" 1
241 1 21 CYS H 1 22 LYS QB 4.000 . 5.000 4.479 4.296 4.598 . 0 0 "[ . 1 . 2]" 1
242 1 21 CYS H 1 24 GLN QG 4.000 . 5.000 4.473 4.135 4.604 . 0 0 "[ . 1 . 2]" 1
243 1 15 TYR HB3 1 21 CYS H 4.000 . 5.000 4.527 4.387 4.763 . 0 0 "[ . 1 . 2]" 1
244 1 18 TRP HA 1 21 CYS H 4.000 . 5.000 3.719 3.520 3.827 . 0 0 "[ . 1 . 2]" 1
245 1 17 THR HA 1 21 CYS H 4.000 . 5.000 5.001 4.763 5.091 0.091 7 0 "[ . 1 . 2]" 1
246 1 21 CYS H 1 22 LYS H 3.000 . 3.300 3.184 2.690 3.361 0.061 15 0 "[ . 1 . 2]" 1
247 1 22 LYS HA 1 22 LYS HB3 3.000 . 3.300 2.749 2.734 2.797 . 0 0 "[ . 1 . 2]" 1
248 1 22 LYS HA 1 25 VAL MG2 4.000 . 5.500 2.691 1.940 3.107 . 0 0 "[ . 1 . 2]" 1
249 1 22 LYS HA 1 22 LYS HB2 3.000 . 3.300 2.915 2.888 2.932 . 0 0 "[ . 1 . 2]" 1
250 1 22 LYS HA 1 22 LYS QD 4.000 . 5.500 3.061 1.844 3.920 . 0 0 "[ . 1 . 2]" 1
251 1 22 LYS HA 1 25 VAL HB 4.000 . 5.000 4.831 4.153 5.087 0.087 10 0 "[ . 1 . 2]" 1
252 1 22 LYS HA 1 22 LYS QE 4.000 . 5.500 3.734 1.853 4.466 . 0 0 "[ . 1 . 2]" 1
253 1 22 LYS HA 1 23 ASN HA 4.000 . 5.000 4.877 4.801 4.917 . 0 0 "[ . 1 . 2]" 1
254 1 22 LYS HA 1 25 VAL HA 4.000 . 5.000 5.059 5.024 5.128 0.128 15 0 "[ . 1 . 2]" 1
255 1 22 LYS HA 1 23 ASN H 4.000 . 5.000 3.574 3.490 3.595 . 0 0 "[ . 1 . 2]" 1
256 1 22 LYS HA 1 25 VAL H 4.000 . 5.000 3.176 3.040 3.345 . 0 0 "[ . 1 . 2]" 1
257 1 22 LYS H 1 22 LYS HA 2.400 . 2.700 2.776 2.720 2.892 0.192 10 0 "[ . 1 . 2]" 1
258 1 22 LYS HA 1 26 ASP H 4.000 . 5.000 4.220 1.984 4.706 . 0 0 "[ . 1 . 2]" 1
259 1 22 LYS HB2 1 22 LYS QE 4.000 . 5.500 4.004 3.435 4.581 . 0 0 "[ . 1 . 2]" 1
260 1 19 ASN HA 1 22 LYS HB3 4.000 . 5.000 4.298 3.894 4.477 . 0 0 "[ . 1 . 2]" 1
261 1 19 ASN HA 1 22 LYS HB2 4.000 . 5.000 3.384 2.853 3.581 . 0 0 "[ . 1 . 2]" 1
262 1 22 LYS HB3 1 23 ASN H 4.000 . 5.000 2.949 2.649 3.482 . 0 0 "[ . 1 . 2]" 1
263 1 22 LYS HB2 1 23 ASN H 4.000 . 5.000 2.753 2.548 3.135 . 0 0 "[ . 1 . 2]" 1
264 1 22 LYS H 1 22 LYS HB3 3.000 . 3.300 3.377 3.286 3.433 0.133 3 0 "[ . 1 . 2]" 1
265 1 22 LYS H 1 22 LYS HB2 3.000 . 3.300 1.990 1.946 2.053 . 0 0 "[ . 1 . 2]" 1
266 1 22 LYS H 1 23 ASN H 3.000 . 3.300 2.889 2.466 3.066 . 0 0 "[ . 1 . 2]" 1
267 1 23 ASN H 1 23 ASN QB 2.400 . 2.700 2.256 2.154 2.442 . 0 0 "[ . 1 . 2]" 1
268 1 23 ASN QB 1 24 GLN H 2.400 . 2.700 2.404 2.273 2.451 . 0 0 "[ . 1 . 2]" 1
269 1 23 ASN H 1 24 GLN QB 4.000 . 5.500 4.913 4.834 4.994 . 0 0 "[ . 1 . 2]" 1
270 1 23 ASN H 1 24 GLN H 4.000 . 5.000 2.871 2.555 2.962 . 0 0 "[ . 1 . 2]" 1
271 1 24 GLN HA 1 25 VAL MG1 4.000 . 5.500 3.998 3.818 4.409 . 0 0 "[ . 1 . 2]" 1
272 1 24 GLN HA 1 25 VAL MG2 4.000 . 5.500 4.622 4.570 4.700 . 0 0 "[ . 1 . 2]" 1
273 1 24 GLN QB 1 25 VAL H 4.000 . 5.000 3.067 2.788 3.619 . 0 0 "[ . 1 . 2]" 1
274 1 24 GLN H 1 25 VAL MG2 4.000 . 5.500 3.758 3.444 4.001 . 0 0 "[ . 1 . 2]" 1
275 1 24 GLN H 1 25 VAL MG1 4.000 . 5.500 4.603 4.506 4.653 . 0 0 "[ . 1 . 2]" 1
276 1 24 GLN H 1 24 GLN QG 3.000 . 3.300 2.303 1.801 2.969 . 0 0 "[ . 1 . 2]" 1
277 1 21 CYS HA 1 24 GLN H 4.000 . 5.000 3.884 3.617 4.059 . 0 0 "[ . 1 . 2]" 1
278 1 24 GLN H 1 25 VAL H 3.000 . 3.300 2.533 2.438 2.622 . 0 0 "[ . 1 . 2]" 1
279 1 25 VAL HA 1 28 TYR QB 3.000 . 3.800 3.278 2.843 3.439 . 0 0 "[ . 1 . 2]" 1
280 1 25 VAL HA 1 25 VAL MG1 3.000 . 3.800 2.255 2.141 2.368 . 0 0 "[ . 1 . 2]" 1
281 1 25 VAL HA 1 31 ALA MB 4.000 . 5.500 3.777 3.392 4.187 . 0 0 "[ . 1 . 2]" 1
282 1 25 VAL HA 1 25 VAL HB 3.000 . 3.300 2.538 2.507 2.621 . 0 0 "[ . 1 . 2]" 1
283 1 25 VAL HB 1 25 VAL MG2 2.400 . 3.200 2.134 2.108 2.153 . 0 0 "[ . 1 . 2]" 1
284 1 25 VAL HB 1 25 VAL MG1 2.400 . 3.200 2.142 2.112 2.154 . 0 0 "[ . 1 . 2]" 1
285 1 25 VAL HB 1 33 TYR QD 4.000 . 5.000 3.531 2.793 4.284 . 0 0 "[ . 1 . 2]" 1
286 1 25 VAL H 1 25 VAL HB 4.000 . 5.000 3.872 3.709 3.953 . 0 0 "[ . 1 . 2]" 1
287 1 25 VAL HB 1 26 ASP H 4.000 . 5.000 4.029 2.242 4.328 . 0 0 "[ . 1 . 2]" 1
288 1 25 VAL MG2 1 31 ALA MB 4.000 . 6.000 4.192 4.098 4.225 . 0 0 "[ . 1 . 2]" 1
289 1 25 VAL MG2 1 33 TYR QB 4.000 . 6.000 3.260 2.746 3.672 . 0 0 "[ . 1 . 2]" 1
290 1 25 VAL MG2 1 33 TYR QD 4.000 . 5.500 3.241 1.763 3.955 0.037 20 0 "[ . 1 . 2]" 1
291 1 25 VAL H 1 25 VAL MG2 4.000 . 5.500 2.120 1.781 2.375 0.019 15 0 "[ . 1 . 2]" 1
292 1 25 VAL MG2 1 26 ASP H 4.000 . 5.500 3.875 1.759 4.178 0.041 15 0 "[ . 1 . 2]" 1
293 1 25 VAL MG1 1 31 ALA MB 4.000 . 6.000 2.314 1.972 2.579 . 0 0 "[ . 1 . 2]" 1
294 1 25 VAL MG1 1 33 TYR QB 4.000 . 6.000 2.136 1.746 2.470 0.054 2 0 "[ . 1 . 2]" 1
295 1 25 VAL MG1 1 33 TYR QD 4.000 . 5.500 2.418 1.783 2.887 0.017 11 0 "[ . 1 . 2]" 1
296 1 25 VAL H 1 25 VAL MG1 3.000 . 3.800 3.166 3.013 3.220 . 0 0 "[ . 1 . 2]" 1
297 1 24 GLN QG 1 25 VAL H 4.000 . 5.000 3.633 1.844 4.473 . 0 0 "[ . 1 . 2]" 1
298 1 25 VAL H 1 26 ASP H 4.000 . 5.000 3.317 2.542 3.634 . 0 0 "[ . 1 . 2]" 1
299 1 26 ASP H 1 26 ASP QB 2.400 . 2.700 2.442 2.358 2.622 . 0 0 "[ . 1 . 2]" 1
300 1 26 ASP H 1 28 TYR QE 4.000 . 5.000 2.697 1.868 3.835 . 0 0 "[ . 1 . 2]" 1
301 1 26 ASP HA 1 27 GLY H 3.000 . 3.300 2.839 2.205 3.527 0.227 4 0 "[ . 1 . 2]" 1
302 1 22 LYS HB2 1 26 ASP HA 4.000 . 5.500 5.400 5.213 5.517 0.017 7 0 "[ . 1 . 2]" 1
303 1 22 LYS HB2 1 26 ASP QB 4.000 . 5.500 4.172 3.379 4.862 . 0 0 "[ . 1 . 2]" 1
304 1 22 LYS QG 1 26 ASP QB 4.000 . 5.500 3.549 2.100 4.286 . 0 0 "[ . 1 . 2]" 1
305 1 26 ASP QB 1 28 TYR QE 4.000 . 5.000 3.741 2.867 4.000 . 0 0 "[ . 1 . 2]" 1
306 1 26 ASP QB 1 27 GLY H 4.000 . 5.000 3.465 2.145 4.071 . 0 0 "[ . 1 . 2]" 1
307 1 26 ASP HA 1 27 GLY QA 4.000 . 5.500 4.108 3.946 4.307 . 0 0 "[ . 1 . 2]" 1
308 1 27 GLY QA 1 28 TYR QE 4.000 . 5.000 3.930 3.633 4.024 . 0 0 "[ . 1 . 2]" 1
309 1 27 GLY QA 1 28 TYR H 4.000 . 5.000 2.627 2.289 2.920 . 0 0 "[ . 1 . 2]" 1
310 1 27 GLY H 1 27 GLY QA 2.400 . 3.200 2.379 2.253 2.437 . 0 0 "[ . 1 . 2]" 1
311 1 27 GLY H 1 28 TYR H 4.000 . 5.000 2.703 1.867 3.857 . 0 0 "[ . 1 . 2]" 1
312 1 28 TYR HA 1 31 ALA MB 4.000 . 5.500 3.830 3.490 4.184 . 0 0 "[ . 1 . 2]" 1
313 1 28 TYR HA 1 28 TYR QD 4.000 . 5.000 3.317 3.039 3.607 . 0 0 "[ . 1 . 2]" 1
314 1 28 TYR QB 1 31 ALA MB 4.000 . 6.000 1.730 1.600 2.018 0.200 9 0 "[ . 1 . 2]" 1
315 1 28 TYR QB 1 28 TYR QE 4.000 . 5.000 3.969 3.964 3.976 . 0 0 "[ . 1 . 2]" 1
316 1 28 TYR H 1 28 TYR QB 2.400 . 3.200 2.683 2.418 3.069 . 0 0 "[ . 1 . 2]" 1
317 1 28 TYR QB 1 29 GLY H 4.000 . 5.000 3.547 3.066 3.777 . 0 0 "[ . 1 . 2]" 1
318 1 28 TYR H 1 31 ALA MB 4.000 . 5.500 4.414 3.993 4.629 . 0 0 "[ . 1 . 2]" 1
319 1 28 TYR H 1 28 TYR HA 2.400 . 2.700 2.770 2.384 2.958 0.258 19 0 "[ . 1 . 2]" 1
320 1 28 TYR H 1 28 TYR QE 4.000 . 5.000 4.271 3.539 4.473 . 0 0 "[ . 1 . 2]" 1
321 1 28 TYR H 1 29 GLY H 4.000 . 5.000 4.115 3.837 4.427 . 0 0 "[ . 1 . 2]" 1
322 1 25 VAL HA 1 28 TYR QD 4.000 . 5.000 2.797 2.276 3.224 . 0 0 "[ . 1 . 2]" 1
323 1 28 TYR QD 1 31 ALA HA 4.000 . 5.000 3.998 3.376 4.474 . 0 0 "[ . 1 . 2]" 1
324 1 27 GLY QA 1 28 TYR QD 4.000 . 5.000 3.343 3.179 3.640 . 0 0 "[ . 1 . 2]" 1
325 1 28 TYR QD 1 31 ALA MB 4.000 . 5.500 2.300 1.825 2.538 . 0 0 "[ . 1 . 2]" 1
326 1 28 TYR QE 1 31 ALA MB 4.000 . 5.500 3.900 2.986 4.111 . 0 0 "[ . 1 . 2]" 1
327 1 28 TYR HA 1 29 GLY QA 4.000 . 5.500 4.010 3.964 4.062 . 0 0 "[ . 1 . 2]" 1
328 1 29 GLY H 1 29 GLY QA 2.400 . 2.700 2.250 2.235 2.266 . 0 0 "[ . 1 . 2]" 1
329 1 29 GLY QA 1 31 ALA H 4.000 . 5.500 4.356 3.825 4.799 . 0 0 "[ . 1 . 2]" 1
330 1 29 GLY QA 1 30 GLY H 2.400 . 3.200 2.753 2.377 2.938 . 0 0 "[ . 1 . 2]" 1
331 1 28 TYR HA 1 29 GLY H 2.400 . 2.700 2.235 2.182 2.310 . 0 0 "[ . 1 . 2]" 1
332 1 29 GLY H 1 30 GLY H 4.000 . 5.000 2.826 2.473 3.537 . 0 0 "[ . 1 . 2]" 1
333 1 30 GLY QA 1 31 ALA MB 4.000 . 6.000 4.167 4.048 4.302 . 0 0 "[ . 1 . 2]" 1
334 1 30 GLY QA 1 31 ALA H 4.000 . 5.000 2.692 2.524 2.926 . 0 0 "[ . 1 . 2]" 1
335 1 30 GLY H 1 30 GLY QA 2.400 . 3.200 2.461 2.353 2.536 . 0 0 "[ . 1 . 2]" 1
336 1 30 GLY H 1 31 ALA MB 4.000 . 5.500 3.937 3.489 4.565 . 0 0 "[ . 1 . 2]" 1
337 1 30 GLY H 1 31 ALA H 3.000 . 3.300 2.480 1.917 3.165 . 0 0 "[ . 1 . 2]" 1
338 1 28 TYR QB 1 31 ALA HA 4.000 . 5.500 3.278 3.010 3.604 . 0 0 "[ . 1 . 2]" 1
339 1 31 ALA HA 1 32 ILE H 2.400 . 2.700 2.409 2.288 2.626 . 0 0 "[ . 1 . 2]" 1
340 1 25 VAL HB 1 31 ALA MB 4.000 . 5.500 3.331 3.165 3.474 . 0 0 "[ . 1 . 2]" 1
341 1 31 ALA MB 1 33 TYR QD 4.000 . 5.500 2.179 1.694 3.705 0.106 11 0 "[ . 1 . 2]" 1
342 1 31 ALA MB 1 33 TYR QE 4.000 . 5.500 2.849 1.827 4.023 . 0 0 "[ . 1 . 2]" 1
343 1 31 ALA H 1 31 ALA MB 2.400 . 3.200 2.134 2.051 2.249 . 0 0 "[ . 1 . 2]" 1
344 1 31 ALA MB 1 33 TYR H 4.000 . 5.500 3.806 2.173 4.759 . 0 0 "[ . 1 . 2]" 1
345 1 28 TYR QD 1 31 ALA H 4.000 . 5.000 3.236 1.853 4.475 . 0 0 "[ . 1 . 2]" 1
346 1 31 ALA MB 1 32 ILE HA 4.000 . 5.500 4.138 3.927 4.315 . 0 0 "[ . 1 . 2]" 1
347 1 32 ILE HA 1 33 TYR H 3.000 . 3.300 2.776 2.176 3.484 0.184 16 0 "[ . 1 . 2]" 1
348 1 32 ILE HA 1 32 ILE MD 4.000 . 5.500 2.663 2.085 3.307 . 0 0 "[ . 1 . 2]" 1
349 1 32 ILE HA 1 32 ILE MG 3.000 . 3.800 3.145 3.097 3.202 . 0 0 "[ . 1 . 2]" 1
350 1 32 ILE HA 1 32 ILE QG 3.000 . 3.300 2.352 2.254 2.436 . 0 0 "[ . 1 . 2]" 1
351 1 32 ILE HB 1 32 ILE MD 3.000 . 3.800 3.178 3.168 3.194 . 0 0 "[ . 1 . 2]" 1
352 1 32 ILE HB 1 32 ILE MG 2.400 . 3.200 2.142 2.103 2.160 . 0 0 "[ . 1 . 2]" 1
353 1 8 LYS H 1 32 ILE HB 4.000 . 5.000 4.405 3.848 5.059 0.059 6 0 "[ . 1 . 2]" 1
354 1 32 ILE H 1 32 ILE HB 4.000 . 5.000 2.605 2.390 2.967 . 0 0 "[ . 1 . 2]" 1
355 1 32 ILE MD 1 34 LYS QD 3.000 . 4.300 2.427 1.773 2.856 0.027 1 0 "[ . 1 . 2]" 1
356 1 32 ILE MD 1 32 ILE MG 3.000 . 4.300 1.666 1.458 1.804 0.342 11 0 "[ . 1 . 2]" 1
357 1 32 ILE MD 1 33 TYR HB2 4.000 . 5.500 4.685 4.627 4.726 . 0 0 "[ . 1 . 2]" 1
358 1 32 ILE MD 1 33 TYR H 4.000 . 5.500 2.272 1.739 2.987 0.061 5 0 "[ . 1 . 2]" 1
359 1 32 ILE H 1 32 ILE MD 4.000 . 5.500 4.027 3.732 4.187 . 0 0 "[ . 1 . 2]" 1
360 1 32 ILE MG 1 34 LYS QD 4.000 . 6.000 4.390 4.183 4.492 . 0 0 "[ . 1 . 2]" 1
361 1 32 ILE QG 1 32 ILE MG 3.000 . 3.800 2.335 2.215 2.467 . 0 0 "[ . 1 . 2]" 1
362 1 8 LYS QB 1 32 ILE MG 4.000 . 6.000 2.720 1.697 3.798 0.103 20 0 "[ . 1 . 2]" 1
363 1 32 ILE MG 1 33 TYR HB2 4.000 . 5.500 4.644 4.443 4.754 . 0 0 "[ . 1 . 2]" 1
364 1 32 ILE MG 1 33 TYR HA 4.000 . 5.500 2.925 2.688 3.141 . 0 0 "[ . 1 . 2]" 1
365 1 8 LYS H 1 32 ILE MG 4.000 . 5.500 2.009 1.718 2.472 0.082 9 0 "[ . 1 . 2]" 1
366 1 7 ARG H 1 32 ILE MG 4.000 . 5.500 2.339 2.061 2.515 . 0 0 "[ . 1 . 2]" 1
367 1 32 ILE MG 1 33 TYR H 3.000 . 3.800 2.593 1.726 3.279 0.074 2 0 "[ . 1 . 2]" 1
368 1 32 ILE H 1 32 ILE MG 4.000 . 5.500 2.328 1.836 2.779 . 0 0 "[ . 1 . 2]" 1
369 1 32 ILE H 1 32 ILE QG 4.000 . 5.000 4.056 3.948 4.156 . 0 0 "[ . 1 . 2]" 1
370 1 31 ALA MB 1 32 ILE H 2.400 . 3.200 2.528 2.157 2.702 . 0 0 "[ . 1 . 2]" 1
371 1 8 LYS H 1 32 ILE H 4.000 . 5.000 4.560 3.796 5.091 0.091 9 0 "[ . 1 . 2]" 1
372 1 25 VAL MG1 1 33 TYR HA 4.000 . 5.500 4.287 3.797 4.611 . 0 0 "[ . 1 . 2]" 1
373 1 33 TYR HA 1 33 TYR HB3 2.400 . 2.700 2.474 2.371 2.560 . 0 0 "[ . 1 . 2]" 1
374 1 33 TYR HA 1 34 LYS HA 4.000 . 5.000 4.458 4.414 4.508 . 0 0 "[ . 1 . 2]" 1
375 1 33 TYR HA 1 33 TYR QD 4.000 . 5.000 3.623 3.449 3.691 . 0 0 "[ . 1 . 2]" 1
376 1 4 TYR QD 1 33 TYR HA 4.000 . 5.000 3.795 3.361 4.311 . 0 0 "[ . 1 . 2]" 1
377 1 8 LYS H 1 33 TYR HA 4.000 . 5.000 4.836 4.285 5.139 0.139 5 0 "[ . 1 . 2]" 1
378 1 6 VAL HA 1 33 TYR QB 4.000 . 5.500 3.339 2.826 4.008 . 0 0 "[ . 1 . 2]" 1
379 1 33 TYR HA 1 33 TYR QB 2.400 . 3.200 2.167 2.155 2.175 . 0 0 "[ . 1 . 2]" 1
380 1 33 TYR QB 1 33 TYR QE 4.000 . 5.500 3.973 3.955 4.008 . 0 0 "[ . 1 . 2]" 1
381 1 33 TYR H 1 33 TYR QB 3.000 . 3.800 2.909 2.254 3.409 . 0 0 "[ . 1 . 2]" 1
382 1 33 TYR H 1 33 TYR HB2 4.000 . 5.000 3.890 3.564 4.113 . 0 0 "[ . 1 . 2]" 1
383 1 33 TYR H 1 33 TYR QD 4.000 . 5.000 3.052 1.933 3.680 . 0 0 "[ . 1 . 2]" 1
384 1 33 TYR QD 1 34 LYS HA 4.000 . 5.000 3.621 2.751 4.505 . 0 0 "[ . 1 . 2]" 1
385 1 25 VAL MG1 1 33 TYR QE 4.000 . 5.500 3.815 3.181 4.126 . 0 0 "[ . 1 . 2]" 1
386 1 33 TYR QE 1 35 LYS QG 4.000 . 5.500 4.406 3.975 4.492 . 0 0 "[ . 1 . 2]" 1
387 1 34 LYS HA 1 34 LYS HB2 3.000 . 3.300 2.948 2.781 3.040 . 0 0 "[ . 1 . 2]" 1
388 1 34 LYS HA 1 34 LYS QD 2.400 . 3.200 2.430 1.773 2.859 0.027 5 0 "[ . 1 . 2]" 1
389 1 34 LYS HA 1 34 LYS HB3 3.000 . 3.300 2.710 2.331 2.932 . 0 0 "[ . 1 . 2]" 1
390 1 34 LYS HA 1 35 LYS H 2.400 . 2.700 2.319 2.227 2.400 . 0 0 "[ . 1 . 2]" 1
391 1 34 LYS H 1 34 LYS HA 3.000 . 3.300 2.982 2.963 2.992 . 0 0 "[ . 1 . 2]" 1
392 1 34 LYS HB3 1 34 LYS QD 3.000 . 3.800 3.092 2.229 3.343 . 0 0 "[ . 1 . 2]" 1
393 1 34 LYS HB2 1 34 LYS QD 3.000 . 3.800 2.471 2.080 3.365 . 0 0 "[ . 1 . 2]" 1
394 1 5 ALA MB 1 34 LYS HB3 3.000 . 3.800 2.545 1.817 3.197 . 0 0 "[ . 1 . 2]" 1
395 1 5 ALA MB 1 34 LYS HB2 3.000 . 3.800 2.163 1.772 2.692 0.028 3 0 "[ . 1 . 2]" 1
396 1 34 LYS HB3 1 36 PHE QE 4.000 . 5.000 2.736 2.340 3.152 . 0 0 "[ . 1 . 2]" 1
397 1 34 LYS HB2 1 36 PHE QE 4.000 . 5.000 3.934 3.212 4.493 . 0 0 "[ . 1 . 2]" 1
398 1 34 LYS HB3 1 35 LYS H 4.000 . 5.000 4.140 3.957 4.268 . 0 0 "[ . 1 . 2]" 1
399 1 34 LYS HB2 1 35 LYS H 4.000 . 5.000 4.593 4.349 4.689 . 0 0 "[ . 1 . 2]" 1
400 1 34 LYS H 1 34 LYS HB3 4.000 . 5.000 3.504 3.079 3.791 . 0 0 "[ . 1 . 2]" 1
401 1 34 LYS H 1 34 LYS HB2 4.000 . 5.000 2.494 2.227 2.898 . 0 0 "[ . 1 . 2]" 1
402 1 34 LYS QG 1 35 LYS H 4.000 . 5.500 4.255 3.786 4.913 . 0 0 "[ . 1 . 2]" 1
403 1 34 LYS H 1 34 LYS QD 4.000 . 5.500 3.247 2.682 3.693 . 0 0 "[ . 1 . 2]" 1
404 1 6 VAL HA 1 34 LYS H 4.000 . 5.000 3.012 2.334 3.557 . 0 0 "[ . 1 . 2]" 1
405 1 33 TYR HA 1 34 LYS H 2.400 . 2.700 2.194 2.121 2.275 . 0 0 "[ . 1 . 2]" 1
406 1 33 TYR QD 1 34 LYS H 4.000 . 5.000 3.845 3.003 4.500 . 0 0 "[ . 1 . 2]" 1
407 1 34 LYS H 1 35 LYS H 4.000 . 5.000 3.771 3.381 4.077 . 0 0 "[ . 1 . 2]" 1
408 1 35 LYS HA 1 35 LYS QG 3.000 . 3.800 2.168 1.846 3.362 . 0 0 "[ . 1 . 2]" 1
409 1 35 LYS HA 1 35 LYS QD 3.000 . 3.800 3.260 1.829 3.468 . 0 0 "[ . 1 . 2]" 1
410 1 35 LYS HA 1 35 LYS QB 2.400 . 3.200 2.465 2.155 2.544 . 0 0 "[ . 1 . 2]" 1
411 1 4 TYR QD 1 35 LYS HA 4.000 . 5.000 2.804 1.730 3.105 0.070 15 0 "[ . 1 . 2]" 1
412 1 35 LYS QB 1 35 LYS QD 2.400 . 3.700 2.039 1.877 2.399 . 0 0 "[ . 1 . 2]" 1
413 1 4 TYR QD 1 35 LYS QB 4.000 . 5.500 4.125 2.775 4.403 . 0 0 "[ . 1 . 2]" 1
414 1 35 LYS H 1 35 LYS QB 2.400 . 3.200 2.117 2.069 2.265 . 0 0 "[ . 1 . 2]" 1
415 1 35 LYS QG 1 36 PHE QB 4.000 . 6.000 4.741 4.174 4.868 . 0 0 "[ . 1 . 2]" 1
416 1 4 TYR QD 1 35 LYS QG 4.000 . 5.500 3.360 2.825 4.597 . 0 0 "[ . 1 . 2]" 1
417 1 35 LYS H 1 35 LYS QG 4.000 . 5.500 3.544 2.842 4.056 . 0 0 "[ . 1 . 2]" 1
418 1 35 LYS QG 1 36 PHE H 4.000 . 5.500 2.640 1.849 3.635 . 0 0 "[ . 1 . 2]" 1
419 1 35 LYS H 1 35 LYS QD 4.000 . 5.500 4.589 3.994 4.895 . 0 0 "[ . 1 . 2]" 1
420 1 33 TYR QD 1 35 LYS H 4.000 . 5.000 2.867 1.804 4.379 . 0 0 "[ . 1 . 2]" 1
421 1 36 PHE HA 1 42 ALA H 4.000 . 5.000 5.192 5.133 5.237 0.237 4 0 "[ . 1 . 2]" 1
422 1 36 PHE HA 1 36 PHE QD 4.000 . 5.000 2.453 2.146 2.609 . 0 0 "[ . 1 . 2]" 1
423 1 36 PHE QB 1 42 ALA MB 4.000 . 5.500 1.850 1.714 1.982 0.086 19 0 "[ . 1 . 2]" 1
424 1 36 PHE QB 1 41 GLN QB 4.000 . 5.500 3.513 3.083 4.012 . 0 0 "[ . 1 . 2]" 1
425 1 36 PHE QB 1 37 ASN QB 4.000 . 5.500 4.468 4.390 4.513 . 0 0 "[ . 1 . 2]" 1
426 1 36 PHE QB 1 42 ALA H 4.000 . 5.000 3.064 2.831 3.358 . 0 0 "[ . 1 . 2]" 1
427 1 36 PHE QB 1 36 PHE QE 4.000 . 5.500 3.969 3.960 3.978 . 0 0 "[ . 1 . 2]" 1
428 1 35 LYS QD 1 36 PHE H 3.000 . 3.800 2.721 1.804 3.386 . 0 0 "[ . 1 . 2]" 1
429 1 35 LYS QB 1 36 PHE H 3.000 . 3.800 3.185 2.748 3.554 . 0 0 "[ . 1 . 2]" 1
430 1 35 LYS HA 1 36 PHE H 2.400 . 2.700 2.301 2.221 2.411 . 0 0 "[ . 1 . 2]" 1
431 1 36 PHE H 1 36 PHE HA 3.000 . 3.300 2.932 2.926 2.939 . 0 0 "[ . 1 . 2]" 1
432 1 36 PHE H 1 36 PHE QD 4.000 . 5.000 4.159 4.102 4.227 . 0 0 "[ . 1 . 2]" 1
433 1 36 PHE QD 1 42 ALA HA 4.000 . 5.000 2.521 1.930 2.810 . 0 0 "[ . 1 . 2]" 1
434 1 36 PHE QD 1 41 GLN QB 4.000 . 5.500 2.287 2.099 2.602 . 0 0 "[ . 1 . 2]" 1
435 1 36 PHE QD 1 42 ALA MB 4.000 . 5.500 2.548 2.302 2.786 . 0 0 "[ . 1 . 2]" 1
436 1 36 PHE QE 1 42 ALA HA 4.000 . 5.000 2.793 2.632 3.024 . 0 0 "[ . 1 . 2]" 1
437 1 36 PHE QE 1 45 PHE QB 4.000 . 5.500 2.557 2.275 3.140 . 0 0 "[ . 1 . 2]" 1
438 1 36 PHE QE 1 41 GLN QB 4.000 . 5.000 1.894 1.795 2.373 0.005 9 0 "[ . 1 . 2]" 1
439 1 36 PHE QE 1 42 ALA MB 4.000 . 5.500 3.882 3.604 4.131 . 0 0 "[ . 1 . 2]" 1
440 1 37 ASN HA 1 38 SER H 4.000 . 5.000 2.857 2.705 3.008 . 0 0 "[ . 1 . 2]" 1
441 1 37 ASN H 1 37 ASN HA 3.000 . 3.300 2.985 2.973 2.996 . 0 0 "[ . 1 . 2]" 1
442 1 37 ASN H 1 37 ASN QB . . 2.700 2.487 2.392 2.543 . 0 0 "[ . 1 . 2]" 1
443 1 36 PHE QB 1 37 ASN H 3.000 . 3.800 2.575 2.401 2.700 . 0 0 "[ . 1 . 2]" 1
444 1 36 PHE HA 1 37 ASN H 2.400 . 2.700 2.375 2.321 2.477 . 0 0 "[ . 1 . 2]" 1
445 1 36 PHE QE 1 37 ASN H 4.000 . 5.000 4.508 4.472 4.541 . 0 0 "[ . 1 . 2]" 1
446 1 36 PHE QD 1 37 ASN H 3.000 . 3.300 2.218 2.153 2.281 . 0 0 "[ . 1 . 2]" 1
447 1 37 ASN H 1 38 SER H 3.000 . 3.300 2.540 2.194 2.843 . 0 0 "[ . 1 . 2]" 1
448 1 37 ASN H 1 38 SER QB 3.000 . 3.800 3.431 3.393 3.458 . 0 0 "[ . 1 . 2]" 1
449 1 36 PHE QB 1 38 SER H 3.000 . 3.800 2.434 2.259 2.660 . 0 0 "[ . 1 . 2]" 1
450 1 37 ASN QB 1 38 SER H 4.000 . 5.000 3.816 3.679 3.972 . 0 0 "[ . 1 . 2]" 1
451 1 3 PHE QD 1 38 SER H 4.000 . 5.000 3.343 2.620 3.921 . 0 0 "[ . 1 . 2]" 1
452 1 39 TYR HA 1 42 ALA MB 2.400 . 3.200 2.341 1.973 2.561 . 0 0 "[ . 1 . 2]" 1
453 1 39 TYR HA 1 39 TYR QB 2.400 . 3.200 2.439 2.328 2.537 . 0 0 "[ . 1 . 2]" 1
454 1 39 TYR HA 1 39 TYR QD 4.000 . 5.000 2.307 1.872 3.093 . 0 0 "[ . 1 . 2]" 1
455 1 3 PHE QD 1 39 TYR HA 4.000 . 5.000 3.081 2.633 3.597 . 0 0 "[ . 1 . 2]" 1
456 1 39 TYR H 1 39 TYR HA 3.000 . 3.300 2.722 2.685 2.743 . 0 0 "[ . 1 . 2]" 1
457 1 3 PHE QD 1 39 TYR QB 4.000 . 5.500 3.142 1.960 4.015 . 0 0 "[ . 1 . 2]" 1
458 1 3 PHE QE 1 39 TYR QB 4.000 . 5.500 2.383 1.893 3.141 . 0 0 "[ . 1 . 2]" 1
459 1 39 TYR H 1 39 TYR QB 3.000 . 3.800 2.206 2.104 2.307 . 0 0 "[ . 1 . 2]" 1
460 1 39 TYR QB 1 40 GLU H 3.000 . 3.300 2.795 2.630 2.870 . 0 0 "[ . 1 . 2]" 1
461 1 38 SER QB 1 39 TYR H 4.000 . 5.500 3.875 3.749 4.034 . 0 0 "[ . 1 . 2]" 1
462 1 38 SER HA 1 39 TYR H 2.400 . 2.700 2.245 2.218 2.297 . 0 0 "[ . 1 . 2]" 1
463 1 39 TYR H 1 39 TYR QD 4.000 . 5.000 4.063 3.732 4.224 . 0 0 "[ . 1 . 2]" 1
464 1 38 SER H 1 39 TYR H 3.000 . 3.300 3.370 3.330 3.396 0.096 12 0 "[ . 1 . 2]" 1
465 1 39 TYR H 1 40 GLU H 4.000 . 5.000 2.977 2.913 3.076 . 0 0 "[ . 1 . 2]" 1
466 1 3 PHE QE 1 39 TYR QD 4.000 . 5.000 3.174 2.129 3.976 . 0 0 "[ . 1 . 2]" 1
467 1 39 TYR QD 1 40 GLU HA 4.000 . 5.000 4.108 2.709 4.506 . 0 0 "[ . 1 . 2]" 1
468 1 14 ILE QG 1 39 TYR QD 4.000 . 5.000 3.871 3.319 4.051 . 0 0 "[ . 1 . 2]" 1
469 1 39 TYR QE 1 43 LYS QG 4.000 . 5.500 2.991 2.057 4.351 . 0 0 "[ . 1 . 2]" 1
470 1 39 TYR QD 1 43 LYS QB 4.000 . 5.500 3.039 1.892 4.315 . 0 0 "[ . 1 . 2]" 1
471 1 39 TYR QE 1 43 LYS QD 4.000 . 5.500 3.069 1.876 4.405 . 0 0 "[ . 1 . 2]" 1
472 1 40 GLU HA 1 43 LYS QB 4.000 . 5.500 2.797 2.312 3.891 . 0 0 "[ . 1 . 2]" 1
473 1 40 GLU HA 1 40 GLU QG 3.000 . 3.300 2.381 2.003 2.954 . 0 0 "[ . 1 . 2]" 1
474 1 40 GLU HA 1 44 SER QB 4.000 . 5.000 4.418 3.946 4.526 . 0 0 "[ . 1 . 2]" 1
475 1 40 GLU HA 1 44 SER H 4.000 . 5.000 3.705 3.536 3.900 . 0 0 "[ . 1 . 2]" 1
476 1 40 GLU HA 1 43 LYS H 4.000 . 5.000 3.865 3.644 4.142 . 0 0 "[ . 1 . 2]" 1
477 1 40 GLU H 1 40 GLU HA 3.000 . 3.300 2.869 2.789 2.907 . 0 0 "[ . 1 . 2]" 1
478 1 40 GLU H 1 40 GLU QB 3.000 . 3.300 2.381 2.166 2.688 . 0 0 "[ . 1 . 2]" 1
479 1 40 GLU H 1 42 ALA MB 4.000 . 5.500 4.644 4.599 4.686 . 0 0 "[ . 1 . 2]" 1
480 1 40 GLU H 1 40 GLU QG 3.000 . 3.300 2.500 1.924 2.939 . 0 0 "[ . 1 . 2]" 1
481 1 39 TYR HA 1 40 GLU H 4.000 . 5.000 3.512 3.496 3.558 . 0 0 "[ . 1 . 2]" 1
482 1 38 SER QB 1 40 GLU H 4.000 . 5.000 3.285 2.749 4.095 . 0 0 "[ . 1 . 2]" 1
483 1 38 SER HA 1 40 GLU H 4.000 . 5.000 3.526 3.415 3.775 . 0 0 "[ . 1 . 2]" 1
484 1 39 TYR QD 1 40 GLU H 4.000 . 5.000 4.141 3.239 4.361 . 0 0 "[ . 1 . 2]" 1
485 1 40 GLU H 1 41 GLN H 3.000 . 3.300 2.695 2.545 2.959 . 0 0 "[ . 1 . 2]" 1
486 1 41 GLN HA 1 41 GLN QG 2.400 . 2.700 2.388 2.272 2.460 . 0 0 "[ . 1 . 2]" 1
487 1 41 GLN HA 1 44 SER QB 4.000 . 5.000 2.471 1.929 2.941 . 0 0 "[ . 1 . 2]" 1
488 1 41 GLN H 1 41 GLN HA 2.400 . 2.700 2.876 2.853 2.885 0.185 1 0 "[ . 1 . 2]" 1
489 1 41 GLN HA 1 44 SER H 4.000 . 5.000 3.504 3.269 3.865 . 0 0 "[ . 1 . 2]" 1
490 1 41 GLN HA 1 43 LYS H 4.000 . 5.000 4.547 4.300 4.853 . 0 0 "[ . 1 . 2]" 1
491 1 41 GLN H 1 41 GLN QB 2.400 . 2.700 2.433 2.379 2.498 . 0 0 "[ . 1 . 2]" 1
492 1 36 PHE QE 1 41 GLN QG 4.000 . 5.000 3.806 3.516 3.980 . 0 0 "[ . 1 . 2]" 1
493 1 36 PHE QD 1 41 GLN QG 4.000 . 5.000 3.793 3.552 3.999 . 0 0 "[ . 1 . 2]" 1
494 1 41 GLN H 1 41 GLN QG 2.400 . 2.700 2.349 2.037 2.431 . 0 0 "[ . 1 . 2]" 1
495 1 41 GLN H 1 42 ALA MB 4.000 . 5.500 4.074 3.997 4.131 . 0 0 "[ . 1 . 2]" 1
496 1 39 TYR HA 1 41 GLN H 4.000 . 5.000 4.372 4.215 4.581 . 0 0 "[ . 1 . 2]" 1
497 1 38 SER QB 1 41 GLN H 4.000 . 5.000 2.629 2.109 3.479 . 0 0 "[ . 1 . 2]" 1
498 1 38 SER HA 1 41 GLN H 4.000 . 5.000 4.386 4.223 4.587 . 0 0 "[ . 1 . 2]" 1
499 1 41 GLN H 1 42 ALA H 3.000 . 3.300 2.523 2.478 2.575 . 0 0 "[ . 1 . 2]" 1
500 1 41 GLN H 1 43 LYS H 4.000 . 5.000 3.931 3.821 4.292 . 0 0 "[ . 1 . 2]" 1
501 1 42 ALA HA 1 45 PHE QB 4.000 . 5.500 2.780 2.314 3.430 . 0 0 "[ . 1 . 2]" 1
502 1 42 ALA H 1 42 ALA HA 3.000 . 3.300 2.792 2.768 2.811 . 0 0 "[ . 1 . 2]" 1
503 1 41 GLN H 1 42 ALA HA 4.000 . 5.000 5.158 5.130 5.199 0.199 19 0 "[ . 1 . 2]" 1
504 1 42 ALA HA 1 43 LYS H 4.000 . 5.000 3.552 3.533 3.571 . 0 0 "[ . 1 . 2]" 1
505 1 42 ALA HA 1 42 ALA MB 2.400 . 3.200 2.150 2.109 2.158 . 0 0 "[ . 1 . 2]" 1
506 1 42 ALA MB 1 43 LYS HA 4.000 . 5.500 3.801 3.703 3.844 . 0 0 "[ . 1 . 2]" 1
507 1 14 ILE HA 1 42 ALA MB 4.000 . 5.500 3.925 3.648 4.171 . 0 0 "[ . 1 . 2]" 1
508 1 42 ALA H 1 42 ALA MB 2.400 . 3.200 2.218 2.001 2.253 . 0 0 "[ . 1 . 2]" 1
509 1 42 ALA MB 1 43 LYS H 2.400 . 3.200 2.282 2.150 2.423 . 0 0 "[ . 1 . 2]" 1
510 1 37 ASN H 1 42 ALA MB 4.000 . 5.500 4.435 4.065 4.634 . 0 0 "[ . 1 . 2]" 1
511 1 41 GLN QB 1 42 ALA H 3.000 . 3.300 2.221 2.141 2.408 . 0 0 "[ . 1 . 2]" 1
512 1 41 GLN QG 1 42 ALA H 4.000 . 5.000 3.795 3.640 3.918 . 0 0 "[ . 1 . 2]" 1
513 1 39 TYR HA 1 42 ALA H 4.000 . 5.000 3.661 3.368 3.824 . 0 0 "[ . 1 . 2]" 1
514 1 41 GLN HA 1 42 ALA H 3.000 . 3.300 3.515 3.507 3.524 0.224 10 0 "[ . 1 . 2]" 1
515 1 42 ALA H 1 43 LYS H 2.400 . 2.700 2.849 2.804 2.894 0.194 6 0 "[ . 1 . 2]" 1
516 1 40 GLU H 1 42 ALA H 4.000 . 5.000 4.276 4.143 4.392 . 0 0 "[ . 1 . 2]" 1
517 1 43 LYS HA 1 43 LYS QD 3.000 . 3.800 2.979 1.910 3.564 . 0 0 "[ . 1 . 2]" 1
518 1 43 LYS HA 1 46 LEU MD2 4.000 . 5.500 3.154 2.323 3.633 . 0 0 "[ . 1 . 2]" 1
519 1 43 LYS HA 1 43 LYS QG 3.000 . 3.800 2.337 1.908 3.417 . 0 0 "[ . 1 . 2]" 1
520 1 43 LYS HA 1 46 LEU HB2 4.000 . 5.000 2.418 1.790 3.330 0.010 11 0 "[ . 1 . 2]" 1
521 1 43 LYS HA 1 46 LEU HG 4.000 . 5.000 2.924 1.758 4.726 0.042 6 0 "[ . 1 . 2]" 1
522 1 43 LYS HA 1 46 LEU H 4.000 . 5.000 3.023 2.844 3.234 . 0 0 "[ . 1 . 2]" 1
523 1 43 LYS H 1 43 LYS HA 3.000 . 3.300 2.843 2.803 2.883 . 0 0 "[ . 1 . 2]" 1
524 1 43 LYS H 1 43 LYS QB 3.000 . 3.800 2.230 2.103 2.452 . 0 0 "[ . 1 . 2]" 1
525 1 43 LYS H 1 43 LYS QD 4.000 . 5.500 4.131 2.448 4.741 . 0 0 "[ . 1 . 2]" 1
526 1 43 LYS H 1 43 LYS QG 4.000 . 5.500 3.483 2.239 4.119 . 0 0 "[ . 1 . 2]" 1
527 1 39 TYR HA 1 43 LYS H 4.000 . 5.000 3.249 2.982 3.552 . 0 0 "[ . 1 . 2]" 1
528 1 43 LYS H 1 44 SER H 3.000 . 3.300 2.873 2.599 3.143 . 0 0 "[ . 1 . 2]" 1
529 1 43 LYS QG 1 44 SER H 4.000 . 5.500 3.792 1.828 4.320 . 0 0 "[ . 1 . 2]" 1
530 1 43 LYS QB 1 44 SER H 4.000 . 5.500 2.399 2.142 3.445 . 0 0 "[ . 1 . 2]" 1
531 1 43 LYS HA 1 44 SER H 4.000 . 5.000 3.569 3.482 3.585 . 0 0 "[ . 1 . 2]" 1
532 1 44 SER H 1 44 SER QB 2.400 . 2.700 2.190 2.079 2.293 . 0 0 "[ . 1 . 2]" 1
533 1 44 SER H 1 44 SER HA 2.400 . 2.700 2.769 2.743 2.860 0.160 6 0 "[ . 1 . 2]" 1
534 1 44 SER H 1 45 PHE H 4.000 . 5.000 2.847 2.506 2.994 . 0 0 "[ . 1 . 2]" 1
535 1 45 PHE HA 1 45 PHE QD 4.000 . 5.000 2.593 1.889 2.991 . 0 0 "[ . 1 . 2]" 1
536 1 45 PHE H 1 45 PHE HA 3.000 . 3.300 2.914 2.906 2.922 . 0 0 "[ . 1 . 2]" 1
537 1 45 PHE QB 1 46 LEU HB2 4.000 . 5.500 4.741 4.242 4.963 . 0 0 "[ . 1 . 2]" 1
538 1 45 PHE H 1 45 PHE QB 3.000 . 3.800 2.149 2.070 2.283 . 0 0 "[ . 1 . 2]" 1
539 1 42 ALA MB 1 45 PHE H 4.000 . 5.500 4.516 4.368 4.696 . 0 0 "[ . 1 . 2]" 1
540 1 45 PHE H 1 46 LEU HB2 4.000 . 5.000 4.529 4.125 5.019 0.019 6 0 "[ . 1 . 2]" 1
541 1 42 ALA HA 1 45 PHE H 4.000 . 5.000 3.554 3.390 3.685 . 0 0 "[ . 1 . 2]" 1
542 1 44 SER QB 1 45 PHE H 3.000 . 3.300 2.726 2.392 2.959 . 0 0 "[ . 1 . 2]" 1
543 1 44 SER HA 1 45 PHE H 4.000 . 5.000 3.531 3.455 3.597 . 0 0 "[ . 1 . 2]" 1
544 1 45 PHE H 1 46 LEU H 4.000 . 5.000 2.475 2.399 2.576 . 0 0 "[ . 1 . 2]" 1
545 1 43 LYS H 1 45 PHE H 4.000 . 5.000 4.024 3.749 4.410 . 0 0 "[ . 1 . 2]" 1
546 1 45 PHE QB 1 45 PHE QE 4.000 . 5.500 3.974 3.960 4.007 . 0 0 "[ . 1 . 2]" 1
547 1 46 LEU HA 1 46 LEU HB3 3.000 . 3.300 2.574 2.310 2.821 . 0 0 "[ . 1 . 2]" 1
548 1 46 LEU HA 1 46 LEU HG 4.000 . 5.000 2.975 2.193 3.511 . 0 0 "[ . 1 . 2]" 1
549 1 45 PHE H 1 46 LEU HA 4.000 . 5.000 5.099 5.052 5.170 0.170 1 0 "[ . 1 . 2]" 1
550 1 46 LEU H 1 46 LEU HA 2.400 . 2.700 2.779 2.719 2.858 0.158 9 0 "[ . 1 . 2]" 1
551 1 46 LEU HA 1 46 LEU MD2 4.000 . 5.500 2.572 1.767 3.691 0.033 4 0 "[ . 1 . 2]" 1
552 1 43 LYS HA 1 46 LEU HB3 4.000 . 5.000 3.718 2.942 4.471 . 0 0 "[ . 1 . 2]" 1
553 1 46 LEU H 1 46 LEU HB3 3.000 . 3.300 3.473 3.338 3.560 0.260 4 0 "[ . 1 . 2]" 1
554 1 46 LEU HA 1 46 LEU HB2 3.000 . 3.300 2.965 2.877 3.024 . 0 0 "[ . 1 . 2]" 1
555 1 46 LEU H 1 46 LEU HB2 3.000 . 3.300 2.432 2.049 2.964 . 0 0 "[ . 1 . 2]" 1
556 1 14 ILE QG 1 46 LEU MD1 4.000 . 5.500 1.881 1.605 3.232 0.195 8 0 "[ . 1 . 2]" 1
557 1 46 LEU HB2 1 46 LEU MD2 3.000 . 3.800 2.841 2.222 3.185 . 0 0 "[ . 1 . 2]" 1
558 1 46 LEU HB3 1 46 LEU MD1 3.000 . 3.800 2.525 1.928 3.193 . 0 0 "[ . 1 . 2]" 1
559 1 43 LYS HA 1 46 LEU MD1 4.000 . 5.500 2.580 1.844 3.383 . 0 0 "[ . 1 . 2]" 1
560 1 46 LEU HA 1 46 LEU MD1 4.000 . 5.500 3.059 1.848 3.831 . 0 0 "[ . 1 . 2]" 1
561 1 13 GLY QA 1 46 LEU MD2 4.000 . 5.500 3.518 2.195 4.158 . 0 0 "[ . 1 . 2]" 1
562 1 5 ALA HA 1 46 LEU MD1 4.000 . 5.500 3.127 2.340 3.937 . 0 0 "[ . 1 . 2]" 1
563 1 5 ALA HA 1 46 LEU MD2 4.000 . 5.500 3.190 2.565 3.972 . 0 0 "[ . 1 . 2]" 1
564 1 46 LEU H 1 46 LEU MD2 4.000 . 5.500 3.029 2.024 4.146 . 0 0 "[ . 1 . 2]" 1
565 1 46 LEU H 1 46 LEU MD1 4.000 . 5.500 3.226 2.319 3.975 . 0 0 "[ . 1 . 2]" 1
566 1 14 ILE H 1 46 LEU MD1 4.000 . 5.500 3.640 2.728 4.656 . 0 0 "[ . 1 . 2]" 1
567 1 14 ILE H 1 46 LEU MD2 4.000 . 5.500 4.007 2.476 4.612 . 0 0 "[ . 1 . 2]" 1
568 1 43 LYS H 1 46 LEU MD1 4.000 . 5.500 4.220 3.736 4.599 . 0 0 "[ . 1 . 2]" 1
569 1 43 LYS H 1 46 LEU MD2 4.000 . 5.500 4.628 4.443 4.712 . 0 0 "[ . 1 . 2]" 1
570 1 6 VAL H 1 46 LEU MD2 4.000 . 5.500 4.325 3.625 4.624 . 0 0 "[ . 1 . 2]" 1
571 1 6 VAL H 1 46 LEU MD1 4.000 . 5.500 4.347 3.673 4.669 . 0 0 "[ . 1 . 2]" 1
572 1 46 LEU H 1 46 LEU HG 4.000 . 5.000 2.923 1.808 4.268 . 0 0 "[ . 1 . 2]" 1
573 1 45 PHE QB 1 46 LEU H 4.000 . 5.500 2.679 2.296 3.023 . 0 0 "[ . 1 . 2]" 1
574 1 45 PHE HA 1 46 LEU H 4.000 . 5.000 3.537 3.481 3.574 . 0 0 "[ . 1 . 2]" 1
575 1 46 LEU H 1 47 GLY H 4.000 . 5.000 3.254 2.766 4.585 . 0 0 "[ . 1 . 2]" 1
576 1 46 LEU HG 1 47 GLY H 4.000 . 5.000 4.173 2.911 5.065 0.065 18 0 "[ . 1 . 2]" 1
577 1 46 LEU HB3 1 47 GLY H 4.000 . 5.000 2.828 1.784 4.090 0.016 15 0 "[ . 1 . 2]" 1
578 1 47 GLY H 1 47 GLY QA 2.400 . 2.700 2.415 2.236 2.510 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 30
_Distance_constraint_stats_list.Viol_count 309
_Distance_constraint_stats_list.Viol_total 383.247
_Distance_constraint_stats_list.Viol_max 0.267
_Distance_constraint_stats_list.Viol_rms 0.0455
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0319
_Distance_constraint_stats_list.Viol_average_violations_only 0.0620
_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 2 ASN 6.671 0.267 11 0 "[ . 1 . 2]"
1 3 PHE 2.650 0.187 2 0 "[ . 1 . 2]"
1 4 TYR 3.107 0.200 11 0 "[ . 1 . 2]"
1 5 ALA 2.284 0.092 11 0 "[ . 1 . 2]"
1 6 VAL 1.359 0.128 5 0 "[ . 1 . 2]"
1 13 GLY 1.359 0.128 5 0 "[ . 1 . 2]"
1 15 TYR 3.107 0.200 11 0 "[ . 1 . 2]"
1 17 THR 6.671 0.267 11 0 "[ . 1 . 2]"
1 20 GLU 0.867 0.088 2 0 "[ . 1 . 2]"
1 21 CYS 0.865 0.142 12 0 "[ . 1 . 2]"
1 24 GLN 0.867 0.088 2 0 "[ . 1 . 2]"
1 25 VAL 0.865 0.142 12 0 "[ . 1 . 2]"
1 34 LYS 2.284 0.092 11 0 "[ . 1 . 2]"
1 36 PHE 2.650 0.187 2 0 "[ . 1 . 2]"
1 40 GLU 0.457 0.093 1 0 "[ . 1 . 2]"
1 41 GLN 0.569 0.072 16 0 "[ . 1 . 2]"
1 42 ALA 0.332 0.081 6 0 "[ . 1 . 2]"
1 44 SER 0.457 0.093 1 0 "[ . 1 . 2]"
1 45 PHE 0.569 0.072 16 0 "[ . 1 . 2]"
1 46 LEU 0.332 0.081 6 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 ASN N 1 17 THR O 2.800 2.700 3.000 3.057 3.019 3.094 0.094 15 0 "[ . 1 . 2]" 2
2 1 2 ASN H 1 17 THR O 1.900 . 2.000 2.130 2.081 2.267 0.267 11 0 "[ . 1 . 2]" 2
3 1 3 PHE N 1 36 PHE O 2.800 2.700 3.000 2.836 2.715 2.950 . 0 0 "[ . 1 . 2]" 2
4 1 3 PHE H 1 36 PHE O 1.900 . 2.000 2.105 2.018 2.187 0.187 2 0 "[ . 1 . 2]" 2
5 1 4 TYR N 1 15 TYR O 2.800 2.700 3.000 3.007 2.959 3.067 0.067 11 0 "[ . 1 . 2]" 2
6 1 4 TYR H 1 15 TYR O 1.900 . 2.000 2.129 2.087 2.200 0.200 11 0 "[ . 1 . 2]" 2
7 1 5 ALA N 1 34 LYS O 2.800 2.700 3.000 2.934 2.739 3.018 0.018 8 0 "[ . 1 . 2]" 2
8 1 5 ALA H 1 34 LYS O 1.900 . 2.000 2.050 1.926 2.090 0.090 4 0 "[ . 1 . 2]" 2
9 1 6 VAL N 1 13 GLY O 2.800 2.700 3.000 2.810 2.615 2.985 0.085 12 0 "[ . 1 . 2]" 2
10 1 6 VAL H 1 13 GLY O 1.900 . 2.000 1.957 1.758 2.069 0.069 15 0 "[ . 1 . 2]" 2
11 1 6 VAL O 1 13 GLY N 2.800 2.700 3.000 2.749 2.572 2.918 0.128 5 0 "[ . 1 . 2]" 2
12 1 6 VAL O 1 13 GLY H 1.900 . 2.000 1.925 1.753 2.070 0.070 18 0 "[ . 1 . 2]" 2
13 1 4 TYR O 1 15 TYR N 2.800 2.700 3.000 2.799 2.653 2.973 0.047 2 0 "[ . 1 . 2]" 2
14 1 4 TYR O 1 15 TYR H 1.900 . 2.000 1.905 1.779 2.094 0.094 15 0 "[ . 1 . 2]" 2
15 1 2 ASN O 1 17 THR N 2.800 2.700 3.000 2.586 2.522 2.666 0.178 3 0 "[ . 1 . 2]" 2
16 1 2 ASN O 1 17 THR H 1.900 . 2.000 2.029 1.979 2.083 0.083 14 0 "[ . 1 . 2]" 2
17 1 5 ALA O 1 34 LYS N 2.800 2.700 3.000 2.687 2.636 2.825 0.064 17 0 "[ . 1 . 2]" 2
18 1 5 ALA O 1 34 LYS H 1.900 . 2.000 1.788 1.708 1.939 0.092 11 0 "[ . 1 . 2]" 2
19 1 3 PHE O 1 36 PHE N 2.800 2.700 3.000 2.728 2.603 2.894 0.097 7 0 "[ . 1 . 2]" 2
20 1 3 PHE O 1 36 PHE H 1.900 . 2.000 1.888 1.737 2.014 0.063 19 0 "[ . 1 . 2]" 2
21 1 21 CYS O 1 25 VAL N 2.800 2.700 3.000 2.860 2.747 2.999 . 0 0 "[ . 1 . 2]" 2
22 1 21 CYS O 1 25 VAL H 1.900 . 2.000 2.031 1.881 2.142 0.142 12 0 "[ . 1 . 2]" 2
23 1 20 GLU O 1 24 GLN N 2.800 2.700 3.000 2.858 2.662 2.943 0.038 10 0 "[ . 1 . 2]" 2
24 1 20 GLU O 1 24 GLN H 1.900 . 2.000 1.997 1.770 2.088 0.088 2 0 "[ . 1 . 2]" 2
25 1 40 GLU O 1 44 SER N 2.800 2.700 3.000 2.914 2.737 2.989 . 0 0 "[ . 1 . 2]" 2
26 1 40 GLU O 1 44 SER H 1.900 . 2.000 2.009 1.901 2.093 0.093 1 0 "[ . 1 . 2]" 2
27 1 41 GLN O 1 45 PHE N 2.800 2.700 3.000 2.881 2.724 2.976 . 0 0 "[ . 1 . 2]" 2
28 1 41 GLN O 1 45 PHE H 1.900 . 2.000 2.018 1.885 2.072 0.072 16 0 "[ . 1 . 2]" 2
29 1 42 ALA O 1 46 LEU N 2.800 2.700 3.000 2.798 2.625 3.038 0.075 19 0 "[ . 1 . 2]" 2
30 1 42 ALA O 1 46 LEU H 1.900 . 2.000 1.925 1.796 2.081 0.081 6 0 "[ . 1 . 2]" 2
stop_
save_
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