NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549577 |
2lu1   |
18504 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lu1
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 483
_Distance_constraint_stats_list.Viol_count 1065
_Distance_constraint_stats_list.Viol_total 846.209
_Distance_constraint_stats_list.Viol_max 0.446
_Distance_constraint_stats_list.Viol_rms 0.0187
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0397
_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 26 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 1.009 0.100 12 0 "[ . 1 . 2]"
1 29 GLN 2.063 0.107 1 0 "[ . 1 . 2]"
1 30 GLU 2.276 0.158 16 0 "[ . 1 . 2]"
1 31 LEU 0.386 0.053 8 0 "[ . 1 . 2]"
1 32 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.330 0.048 20 0 "[ . 1 . 2]"
1 34 VAL 3.383 0.136 12 0 "[ . 1 . 2]"
1 35 LEU 4.965 0.163 18 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.034 0.018 6 0 "[ . 1 . 2]"
1 39 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 HIS 0.024 0.015 19 0 "[ . 1 . 2]"
1 43 SER 0.024 0.015 19 0 "[ . 1 . 2]"
1 45 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 MET 0.719 0.193 20 0 "[ . 1 . 2]"
1 47 LYS 0.126 0.050 14 0 "[ . 1 . 2]"
1 48 ASN 0.273 0.029 8 0 "[ . 1 . 2]"
1 49 VAL 1.470 0.115 8 0 "[ . 1 . 2]"
1 50 ILE 0.314 0.056 10 0 "[ . 1 . 2]"
1 51 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ASN 1.196 0.072 12 0 "[ . 1 . 2]"
1 53 ALA 0.754 0.074 4 0 "[ . 1 . 2]"
1 54 LYS 0.613 0.072 12 0 "[ . 1 . 2]"
1 55 LYS 0.249 0.030 14 0 "[ . 1 . 2]"
1 56 ASN 0.034 0.012 2 0 "[ . 1 . 2]"
1 57 LEU 1.528 0.167 7 0 "[ . 1 . 2]"
1 58 GLU 1.430 0.059 14 0 "[ . 1 . 2]"
1 59 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 TYR 0.787 0.059 14 0 "[ . 1 . 2]"
1 61 PHE 0.760 0.093 14 0 "[ . 1 . 2]"
1 62 LYS 1.140 0.072 14 0 "[ . 1 . 2]"
1 63 GLU 0.340 0.029 9 0 "[ . 1 . 2]"
1 64 HIS 3.534 0.171 17 0 "[ . 1 . 2]"
1 65 PHE 3.723 0.171 17 0 "[ . 1 . 2]"
1 66 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 PHE 0.154 0.024 4 0 "[ . 1 . 2]"
1 69 ASP 0.052 0.015 3 0 "[ . 1 . 2]"
1 70 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 ILE 4.703 0.162 13 0 "[ . 1 . 2]"
1 72 SER 3.119 0.162 13 0 "[ . 1 . 2]"
1 73 TYR 2.989 0.193 20 0 "[ . 1 . 2]"
1 74 ASP 1.119 0.126 12 0 "[ . 1 . 2]"
1 75 ILE 0.307 0.063 15 0 "[ . 1 . 2]"
1 76 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 ILE 0.606 0.446 14 0 "[ . 1 . 2]"
1 80 ASN 0.145 0.049 16 0 "[ . 1 . 2]"
1 81 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 82 LEU 0.684 0.120 16 0 "[ . 1 . 2]"
1 83 CYS 0.011 0.009 5 0 "[ . 1 . 2]"
1 84 ILE 5.292 0.264 7 0 "[ . 1 . 2]"
1 85 PHE 0.138 0.027 5 0 "[ . 1 . 2]"
1 86 ILE 3.315 0.264 7 0 "[ . 1 . 2]"
1 87 PRO 1.536 0.100 12 0 "[ . 1 . 2]"
1 88 THR 2.555 0.120 19 0 "[ . 1 . 2]"
1 89 LEU 0.056 0.041 17 0 "[ . 1 . 2]"
1 90 PHE 2.528 0.230 10 0 "[ . 1 . 2]"
1 91 ASP 2.536 0.230 10 0 "[ . 1 . 2]"
1 92 MET 0.546 0.044 5 0 "[ . 1 . 2]"
1 93 ASN 0.195 0.076 20 0 "[ . 1 . 2]"
1 94 ASN 0.482 0.044 5 0 "[ . 1 . 2]"
1 95 MET 0.136 0.049 2 0 "[ . 1 . 2]"
1 96 ASP 0.131 0.049 2 0 "[ . 1 . 2]"
1 97 LEU 0.003 0.003 3 0 "[ . 1 . 2]"
1 98 LEU 0.029 0.029 15 0 "[ . 1 . 2]"
1 99 LYS 0.183 0.036 19 0 "[ . 1 . 2]"
1 100 GLN 1.379 0.106 6 0 "[ . 1 . 2]"
1 101 ALA 2.024 0.106 6 0 "[ . 1 . 2]"
1 102 LEU 0.240 0.039 20 0 "[ . 1 . 2]"
1 103 LEU 0.215 0.051 11 0 "[ . 1 . 2]"
1 105 LEU 1.187 0.069 6 0 "[ . 1 . 2]"
1 106 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 108 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 109 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 110 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 GLU 0.244 0.051 4 0 "[ . 1 . 2]"
1 112 TYR 1.045 0.183 19 0 "[ . 1 . 2]"
1 113 VAL 0.746 0.171 19 0 "[ . 1 . 2]"
1 114 GLU 0.743 0.183 19 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 26 THR H 1 26 THR HG1 4.000 . 5.500 2.447 1.856 3.324 . 0 0 "[ . 1 . 2]" 1
2 1 28 LYS HA 1 29 GLN H 2.500 . 3.000 2.193 2.139 2.424 . 0 0 "[ . 1 . 2]" 1
3 1 28 LYS H 1 29 GLN H 4.000 . 5.500 4.360 4.120 4.555 . 0 0 "[ . 1 . 2]" 1
4 1 29 GLN H 1 29 GLN HB3 3.000 . 4.000 3.499 2.806 3.869 . 0 0 "[ . 1 . 2]" 1
5 1 29 GLN H 1 29 GLN HB2 . 2.800 3.000 2.794 2.748 2.883 0.052 7 0 "[ . 1 . 2]" 1
6 1 29 GLN H 1 85 PHE QD 4.000 . 5.500 4.825 3.633 5.509 0.009 12 0 "[ . 1 . 2]" 1
7 1 29 GLN H 1 87 PRO HA 3.000 . 4.000 3.262 2.715 3.839 . 0 0 "[ . 1 . 2]" 1
8 1 29 GLN HA 1 30 GLU H 3.000 . 4.000 2.207 2.165 2.232 . 0 0 "[ . 1 . 2]" 1
9 1 29 GLN HB3 1 30 GLU H 3.000 . 4.000 3.242 2.905 3.775 . 0 0 "[ . 1 . 2]" 1
10 1 30 GLU H 1 30 GLU QB 3.000 2.800 4.000 2.905 2.642 2.966 0.158 16 0 "[ . 1 . 2]" 1
11 1 30 GLU H 1 85 PHE QD 4.000 . 5.500 5.123 4.773 5.510 0.010 5 0 "[ . 1 . 2]" 1
12 1 30 GLU HA 1 31 LEU H 3.000 . 4.000 2.164 2.131 2.186 . 0 0 "[ . 1 . 2]" 1
13 1 31 LEU H 1 31 LEU HA 3.000 . 4.000 2.936 2.902 2.947 . 0 0 "[ . 1 . 2]" 1
14 1 31 LEU H 1 31 LEU QB 3.000 . 4.000 2.514 2.354 2.658 . 0 0 "[ . 1 . 2]" 1
15 1 31 LEU H 1 31 LEU MD1 4.000 . 5.500 2.724 1.950 4.379 . 0 0 "[ . 1 . 2]" 1
16 1 31 LEU H 1 83 CYS HA 5.000 3.300 6.500 5.374 4.734 6.129 . 0 0 "[ . 1 . 2]" 1
17 1 31 LEU H 1 84 ILE H 4.000 . 5.500 3.522 3.063 4.091 . 0 0 "[ . 1 . 2]" 1
18 1 31 LEU H 1 85 PHE HA 4.000 . 5.500 3.791 3.324 4.292 . 0 0 "[ . 1 . 2]" 1
19 1 31 LEU H 1 85 PHE QD 4.000 . 5.500 5.207 4.704 5.527 0.027 5 0 "[ . 1 . 2]" 1
20 1 32 ILE H 1 32 ILE HB 4.000 . 5.500 3.210 2.606 3.757 . 0 0 "[ . 1 . 2]" 1
21 1 32 ILE H 1 32 ILE MD 4.000 . 5.500 3.480 1.989 4.378 . 0 0 "[ . 1 . 2]" 1
22 1 33 LEU HB2 1 34 VAL H 3.000 . 4.000 3.673 2.136 4.048 0.048 20 0 "[ . 1 . 2]" 1
23 1 34 VAL H 1 34 VAL HB 3.000 2.800 4.000 3.136 2.740 3.744 0.060 12 0 "[ . 1 . 2]" 1
24 1 34 VAL H 1 34 VAL MG1 4.000 . 5.500 3.968 3.847 4.009 . 0 0 "[ . 1 . 2]" 1
25 1 34 VAL H 1 35 LEU H 3.000 . 4.000 4.019 3.916 4.066 0.066 16 0 "[ . 1 . 2]" 1
26 1 34 VAL HA 1 35 LEU H 4.000 . 5.500 2.162 2.086 3.155 . 0 0 "[ . 1 . 2]" 1
27 1 34 VAL MG1 1 35 LEU H 2.500 . 3.000 2.630 1.854 3.014 0.014 12 0 "[ . 1 . 2]" 1
28 1 35 LEU H 1 35 LEU HA 3.000 . 4.000 2.914 2.835 2.947 . 0 0 "[ . 1 . 2]" 1
29 1 35 LEU H 1 35 LEU HB3 2.500 . 3.000 3.037 3.020 3.075 0.075 10 0 "[ . 1 . 2]" 1
30 1 35 LEU H 1 35 LEU HB2 3.000 . 4.000 2.368 2.081 2.874 . 0 0 "[ . 1 . 2]" 1
31 1 35 LEU H 1 35 LEU MD1 3.000 . 4.000 3.876 3.576 4.163 0.163 18 0 "[ . 1 . 2]" 1
32 1 37 GLY H 1 38 GLU QB 4.000 . 5.500 4.540 3.586 5.460 . 0 0 "[ . 1 . 2]" 1
33 1 37 GLY QA 1 38 GLU H 3.000 . 4.000 2.419 2.127 2.814 . 0 0 "[ . 1 . 2]" 1
34 1 38 GLU H 1 38 GLU HA 3.000 . 4.000 2.771 2.272 2.949 . 0 0 "[ . 1 . 2]" 1
35 1 38 GLU H 1 38 GLU QB 2.500 . 3.000 2.642 2.116 3.018 0.018 6 0 "[ . 1 . 2]" 1
36 1 38 GLU H 1 39 LEU H 4.000 . 5.500 3.727 2.299 4.639 . 0 0 "[ . 1 . 2]" 1
37 1 38 GLU QB 1 39 LEU H 4.000 . 5.500 3.045 1.954 3.922 . 0 0 "[ . 1 . 2]" 1
38 1 39 LEU H 1 39 LEU QB 3.000 . 4.000 2.704 2.132 3.442 . 0 0 "[ . 1 . 2]" 1
39 1 41 LEU H 1 41 LEU MD1 4.000 . 5.500 3.697 1.935 4.407 . 0 0 "[ . 1 . 2]" 1
40 1 42 HIS QB 1 43 SER H 4.000 . 5.500 3.440 2.332 3.978 . 0 0 "[ . 1 . 2]" 1
41 1 42 HIS H 1 43 SER H 3.000 . 4.000 3.107 1.994 4.015 0.015 19 0 "[ . 1 . 2]" 1
42 1 43 SER H 1 43 SER HA 3.000 . 4.000 2.705 2.267 2.946 . 0 0 "[ . 1 . 2]" 1
43 1 45 ASN H 1 46 MET H 3.000 . 4.000 2.885 2.665 3.140 . 0 0 "[ . 1 . 2]" 1
44 1 45 ASN QB 1 46 MET H 4.000 . 5.500 2.464 2.100 2.973 . 0 0 "[ . 1 . 2]" 1
45 1 46 MET H 1 46 MET HB3 4.000 . 5.500 2.664 2.384 3.514 . 0 0 "[ . 1 . 2]" 1
46 1 46 MET H 1 46 MET HB2 4.000 . 5.500 3.399 2.213 3.597 . 0 0 "[ . 1 . 2]" 1
47 1 46 MET H 1 47 LYS H 4.000 . 5.500 2.761 2.596 3.078 . 0 0 "[ . 1 . 2]" 1
48 1 46 MET H 1 48 ASN H 4.000 . 5.500 3.956 3.807 4.046 . 0 0 "[ . 1 . 2]" 1
49 1 47 LYS H 1 47 LYS QB 3.000 . 4.000 2.303 2.078 2.558 . 0 0 "[ . 1 . 2]" 1
50 1 46 MET HA 1 48 ASN H 3.000 . 4.000 4.013 3.982 4.029 0.029 8 0 "[ . 1 . 2]" 1
51 1 47 LYS QB 1 48 ASN H 3.000 . 4.000 2.913 2.804 2.999 . 0 0 "[ . 1 . 2]" 1
52 1 47 LYS H 1 48 ASN H 3.000 . 4.000 2.545 2.422 2.688 . 0 0 "[ . 1 . 2]" 1
53 1 48 ASN H 1 48 ASN HA 3.000 . 4.000 2.848 2.821 2.861 . 0 0 "[ . 1 . 2]" 1
54 1 48 ASN H 1 48 ASN QB 2.500 . 3.000 2.145 2.076 2.268 . 0 0 "[ . 1 . 2]" 1
55 1 46 MET HA 1 49 VAL H 3.000 . 4.000 3.497 3.280 3.641 . 0 0 "[ . 1 . 2]" 1
56 1 47 LYS H 1 49 VAL H 4.000 . 5.500 4.266 4.133 4.560 . 0 0 "[ . 1 . 2]" 1
57 1 48 ASN QB 1 49 VAL H 4.000 . 5.500 2.702 2.481 2.822 . 0 0 "[ . 1 . 2]" 1
58 1 49 VAL H 1 49 VAL HB 3.000 . 4.000 2.664 2.592 2.763 . 0 0 "[ . 1 . 2]" 1
59 1 49 VAL H 1 49 VAL MG1 3.000 . 4.000 3.778 3.746 3.796 . 0 0 "[ . 1 . 2]" 1
60 1 49 VAL H 1 49 VAL MG2 3.000 . 4.000 1.981 1.912 2.181 . 0 0 "[ . 1 . 2]" 1
61 1 49 VAL H 1 50 ILE H 4.000 . 5.500 2.611 2.483 2.812 . 0 0 "[ . 1 . 2]" 1
62 1 46 MET HA 1 50 ILE H 4.000 . 5.500 4.321 4.070 4.619 . 0 0 "[ . 1 . 2]" 1
63 1 49 VAL HA 1 50 ILE H 4.000 . 5.500 3.551 3.504 3.572 . 0 0 "[ . 1 . 2]" 1
64 1 49 VAL HB 1 50 ILE H 3.000 . 4.000 2.475 2.173 2.759 . 0 0 "[ . 1 . 2]" 1
65 1 50 ILE H 1 50 ILE HA 3.000 . 4.000 2.793 2.740 2.815 . 0 0 "[ . 1 . 2]" 1
66 1 50 ILE H 1 50 ILE HB 2.500 . 3.000 2.534 2.447 2.641 . 0 0 "[ . 1 . 2]" 1
67 1 50 ILE H 1 50 ILE QG 3.000 . 4.000 3.497 1.955 4.056 0.056 10 0 "[ . 1 . 2]" 1
68 1 50 ILE H 1 52 ASN H 4.000 . 5.500 4.324 4.047 4.522 . 0 0 "[ . 1 . 2]" 1
69 1 49 VAL HA 1 52 ASN H 4.000 . 5.500 3.425 3.282 3.705 . 0 0 "[ . 1 . 2]" 1
70 1 52 ASN H 1 52 ASN HA 2.500 . 3.000 2.848 2.797 2.904 . 0 0 "[ . 1 . 2]" 1
71 1 52 ASN H 1 52 ASN QB 2.500 . 3.000 2.240 2.061 2.474 . 0 0 "[ . 1 . 2]" 1
72 1 52 ASN H 1 53 ALA H 3.000 . 4.000 2.638 2.480 2.758 . 0 0 "[ . 1 . 2]" 1
73 1 52 ASN QB 1 53 ALA H 3.000 . 4.000 2.470 2.226 2.743 . 0 0 "[ . 1 . 2]" 1
74 1 53 ALA H 1 53 ALA HA 3.000 . 4.000 2.782 2.734 2.834 . 0 0 "[ . 1 . 2]" 1
75 1 53 ALA H 1 53 ALA MB 3.000 . 4.000 2.206 2.120 2.232 . 0 0 "[ . 1 . 2]" 1
76 1 52 ASN HA 1 54 LYS H 3.000 . 4.000 4.031 4.002 4.072 0.072 12 0 "[ . 1 . 2]" 1
77 1 53 ALA HA 1 54 LYS H 3.000 . 4.000 3.488 3.475 3.504 . 0 0 "[ . 1 . 2]" 1
78 1 53 ALA MB 1 54 LYS H 4.000 . 4.000 2.786 2.718 2.833 . 0 0 "[ . 1 . 2]" 1
79 1 53 ALA H 1 54 LYS H 2.500 . 3.000 2.700 2.528 2.839 . 0 0 "[ . 1 . 2]" 1
80 1 54 LYS H 1 54 LYS HA 4.000 2.800 5.500 2.877 2.839 2.894 . 0 0 "[ . 1 . 2]" 1
81 1 55 LYS H 1 55 LYS QB 3.000 . 3.000 2.148 2.040 2.283 . 0 0 "[ . 1 . 2]" 1
82 1 53 ALA HA 1 56 ASN H 3.000 . 4.000 3.749 3.446 3.998 . 0 0 "[ . 1 . 2]" 1
83 1 55 LYS QB 1 56 ASN H 2.500 . 3.000 2.679 2.405 2.859 . 0 0 "[ . 1 . 2]" 1
84 1 56 ASN H 1 56 ASN HA 4.000 2.800 5.500 2.837 2.788 2.859 0.012 2 0 "[ . 1 . 2]" 1
85 1 56 ASN H 1 56 ASN HB3 3.000 . 4.000 3.589 3.548 3.605 . 0 0 "[ . 1 . 2]" 1
86 1 56 ASN H 1 56 ASN HB2 3.000 . 4.000 2.486 2.269 2.639 . 0 0 "[ . 1 . 2]" 1
87 1 53 ALA MB 1 56 ASN HD21 4.000 . 5.500 3.984 3.734 4.267 . 0 0 "[ . 1 . 2]" 1
88 1 53 ALA H 1 56 ASN HD22 4.000 . 5.500 4.734 3.942 5.143 . 0 0 "[ . 1 . 2]" 1
89 1 56 ASN HA 1 56 ASN HD21 4.000 . 5.500 4.349 3.949 4.516 . 0 0 "[ . 1 . 2]" 1
90 1 56 ASN HA 1 56 ASN HD22 4.000 . 5.500 4.627 4.290 4.802 . 0 0 "[ . 1 . 2]" 1
91 1 56 ASN HB3 1 56 ASN HD21 3.000 . 4.000 3.096 2.849 3.369 . 0 0 "[ . 1 . 2]" 1
92 1 56 ASN HB3 1 56 ASN HD22 3.000 . 4.000 3.866 3.746 4.003 0.003 11 0 "[ . 1 . 2]" 1
93 1 56 ASN HB2 1 56 ASN HD21 3.000 . 4.000 2.174 2.121 2.279 . 0 0 "[ . 1 . 2]" 1
94 1 56 ASN HB2 1 56 ASN HD22 3.000 . 4.000 3.457 3.437 3.497 . 0 0 "[ . 1 . 2]" 1
95 1 56 ASN H 1 56 ASN HD21 4.000 . 5.500 3.309 2.508 3.808 . 0 0 "[ . 1 . 2]" 1
96 1 56 ASN H 1 56 ASN HD22 3.000 . 4.000 3.912 3.423 4.007 0.007 13 0 "[ . 1 . 2]" 1
97 1 55 LYS HA 1 57 LEU H 4.000 . 5.500 4.785 4.518 5.099 . 0 0 "[ . 1 . 2]" 1
98 1 56 ASN HA 1 57 LEU H 4.000 . 5.500 3.560 3.541 3.571 . 0 0 "[ . 1 . 2]" 1
99 1 56 ASN HB3 1 57 LEU H 4.000 . 5.500 3.450 3.117 3.695 . 0 0 "[ . 1 . 2]" 1
100 1 56 ASN HB2 1 57 LEU H 4.000 . 5.500 2.392 2.087 2.633 . 0 0 "[ . 1 . 2]" 1
101 1 57 LEU H 1 57 LEU HB3 3.000 . 4.000 3.481 3.223 3.583 . 0 0 "[ . 1 . 2]" 1
102 1 57 LEU H 1 57 LEU HB2 3.000 . 4.000 2.261 2.029 2.406 . 0 0 "[ . 1 . 2]" 1
103 1 57 LEU H 1 57 LEU MD1 3.000 . 4.000 3.433 2.974 4.050 0.050 1 0 "[ . 1 . 2]" 1
104 1 57 LEU H 1 58 GLU H . . 3.000 2.996 2.956 3.035 0.035 1 0 "[ . 1 . 2]" 1
105 1 57 LEU H 1 59 LYS H 4.000 . 5.500 3.932 3.857 4.186 . 0 0 "[ . 1 . 2]" 1
106 1 55 LYS HA 1 58 GLU H 3.000 . 4.000 3.998 3.878 4.030 0.030 14 0 "[ . 1 . 2]" 1
107 1 57 LEU HB3 1 58 GLU H 3.000 . 3.000 2.837 2.189 3.035 0.035 14 0 "[ . 1 . 2]" 1
108 1 57 LEU HB2 1 58 GLU H 2.500 . 3.000 2.522 2.225 3.009 0.009 17 0 "[ . 1 . 2]" 1
109 1 57 LEU MD1 1 58 GLU H 3.000 . 4.000 4.012 4.002 4.040 0.040 1 0 "[ . 1 . 2]" 1
110 1 58 GLU H 1 58 GLU HA 3.000 . 4.000 2.797 2.772 2.815 . 0 0 "[ . 1 . 2]" 1
111 1 58 GLU H 1 58 GLU QB 3.000 . 4.000 2.380 2.186 2.648 . 0 0 "[ . 1 . 2]" 1
112 1 58 GLU H 1 58 GLU QG 2.500 . 3.000 2.445 2.041 2.763 . 0 0 "[ . 1 . 2]" 1
113 1 58 GLU H 1 59 LYS H 2.500 . 3.000 2.666 2.611 2.772 . 0 0 "[ . 1 . 2]" 1
114 1 58 GLU H 1 60 TYR H 4.000 . 5.000 4.320 4.121 4.384 . 0 0 "[ . 1 . 2]" 1
115 1 58 GLU QB 1 59 LYS H 4.000 . 5.500 3.057 2.634 3.579 . 0 0 "[ . 1 . 2]" 1
116 1 59 LYS H 1 59 LYS HA 3.000 . 4.000 2.792 2.780 2.803 . 0 0 "[ . 1 . 2]" 1
117 1 57 LEU HA 1 60 TYR H 4.000 . 5.500 3.723 3.602 3.778 . 0 0 "[ . 1 . 2]" 1
118 1 58 GLU HA 1 60 TYR H 3.000 . 4.000 3.979 3.792 4.026 0.026 3 0 "[ . 1 . 2]" 1
119 1 59 LYS H 1 60 TYR H 3.000 . 4.000 2.691 2.643 2.730 . 0 0 "[ . 1 . 2]" 1
120 1 60 TYR H 1 60 TYR HA 2.500 . 3.000 2.883 2.872 2.901 . 0 0 "[ . 1 . 2]" 1
121 1 60 TYR H 1 60 TYR HB3 4.000 . 5.500 3.621 3.609 3.638 . 0 0 "[ . 1 . 2]" 1
122 1 60 TYR H 1 60 TYR HB2 3.000 . 4.000 2.693 2.436 2.776 . 0 0 "[ . 1 . 2]" 1
123 1 60 TYR H 1 61 PHE H 3.000 . 4.000 2.419 2.311 2.624 . 0 0 "[ . 1 . 2]" 1
124 1 60 TYR HA 1 61 PHE H 3.000 . 4.000 3.521 3.482 3.586 . 0 0 "[ . 1 . 2]" 1
125 1 60 TYR HB3 1 61 PHE H 3.000 . 4.000 3.886 3.365 4.034 0.034 1 0 "[ . 1 . 2]" 1
126 1 60 TYR HB2 1 61 PHE H 2.500 . 3.000 2.671 2.366 2.876 . 0 0 "[ . 1 . 2]" 1
127 1 61 PHE H 1 61 PHE HB3 . 2.800 3.000 2.842 2.707 3.022 0.093 14 0 "[ . 1 . 2]" 1
128 1 61 PHE H 1 61 PHE HB2 3.000 . 4.000 2.423 2.174 3.681 . 0 0 "[ . 1 . 2]" 1
129 1 61 PHE H 1 63 GLU H 3.000 . 4.000 3.984 3.857 4.029 0.029 9 0 "[ . 1 . 2]" 1
130 1 58 GLU HA 1 62 LYS H 3.000 . 4.000 3.768 3.080 4.015 0.015 13 0 "[ . 1 . 2]" 1
131 1 61 PHE HB3 1 62 LYS H 3.000 . 4.000 3.122 2.865 4.072 0.072 14 0 "[ . 1 . 2]" 1
132 1 61 PHE HB2 1 62 LYS H 3.000 . 4.000 3.822 3.650 4.002 0.002 14 0 "[ . 1 . 2]" 1
133 1 62 LYS H 1 62 LYS HA 3.000 . 4.000 2.902 2.900 2.907 . 0 0 "[ . 1 . 2]" 1
134 1 62 LYS H 1 62 LYS QB 3.000 . 4.000 2.230 2.127 2.308 . 0 0 "[ . 1 . 2]" 1
135 1 62 LYS H 1 63 GLU H 3.000 . 4.000 2.317 2.279 2.377 . 0 0 "[ . 1 . 2]" 1
136 1 62 LYS H 1 64 HIS H 3.000 . 4.000 4.003 3.626 4.051 0.051 16 0 "[ . 1 . 2]" 1
137 1 62 LYS HA 1 63 GLU H 3.000 . 4.000 3.489 3.442 3.536 . 0 0 "[ . 1 . 2]" 1
138 1 62 LYS QB 1 63 GLU H 2.500 . 3.000 2.860 2.661 3.006 0.006 7 0 "[ . 1 . 2]" 1
139 1 63 GLU H 1 63 GLU HB3 3.000 . 4.000 3.061 2.773 3.325 . 0 0 "[ . 1 . 2]" 1
140 1 63 GLU H 1 63 GLU HB2 3.000 . 4.000 2.372 2.197 3.680 . 0 0 "[ . 1 . 2]" 1
141 1 63 GLU H 1 64 HIS H 3.000 . 4.000 2.368 2.199 2.556 . 0 0 "[ . 1 . 2]" 1
142 1 64 HIS H 1 64 HIS QB 3.000 . 4.000 2.381 2.166 2.676 . 0 0 "[ . 1 . 2]" 1
143 1 64 HIS HA 1 65 PHE H 2.500 . 3.000 3.148 3.136 3.171 0.171 17 0 "[ . 1 . 2]" 1
144 1 65 PHE H 1 65 PHE HA 3.000 . 4.000 2.288 2.269 2.320 . 0 0 "[ . 1 . 2]" 1
145 1 65 PHE H 1 65 PHE HB3 3.000 2.800 4.000 3.831 3.715 3.988 . 0 0 "[ . 1 . 2]" 1
146 1 65 PHE H 1 65 PHE HB2 2.500 . 3.000 2.941 2.760 3.092 0.092 1 0 "[ . 1 . 2]" 1
147 1 67 GLU H 1 67 GLU HA 3.000 . 4.000 2.778 2.271 2.947 . 0 0 "[ . 1 . 2]" 1
148 1 67 GLU H 1 68 PHE H 4.000 . 5.500 3.757 1.984 4.621 . 0 0 "[ . 1 . 2]" 1
149 1 67 GLU QB 1 68 PHE H 4.000 . 5.500 3.070 1.945 4.016 . 0 0 "[ . 1 . 2]" 1
150 1 68 PHE H 1 68 PHE HA 2.500 . 3.000 2.878 2.275 2.948 . 0 0 "[ . 1 . 2]" 1
151 1 68 PHE H 1 68 PHE QB 2.500 . 3.000 2.597 2.062 3.008 0.008 5 0 "[ . 1 . 2]" 1
152 1 68 PHE H 1 68 PHE QD 3.000 . 4.000 3.278 1.936 3.988 . 0 0 "[ . 1 . 2]" 1
153 1 68 PHE HA 1 69 ASP H 3.000 . 4.000 2.656 2.173 3.553 . 0 0 "[ . 1 . 2]" 1
154 1 68 PHE QB 1 69 ASP H 4.000 . 5.500 3.062 1.964 4.023 . 0 0 "[ . 1 . 2]" 1
155 1 69 ASP H 1 69 ASP QB 3.000 . 4.000 2.949 2.088 3.442 . 0 0 "[ . 1 . 2]" 1
156 1 69 ASP H 1 70 LYS H 4.000 . 5.500 4.117 3.392 4.573 . 0 0 "[ . 1 . 2]" 1
157 1 70 LYS H 1 88 THR HA 4.000 . 5.500 3.086 2.408 3.959 . 0 0 "[ . 1 . 2]" 1
158 1 70 LYS HA 1 71 ILE H 3.000 . 4.000 2.340 2.215 2.442 . 0 0 "[ . 1 . 2]" 1
159 1 70 LYS QB 1 71 ILE H 3.000 . 4.000 2.866 2.453 3.594 . 0 0 "[ . 1 . 2]" 1
160 1 70 LYS H 1 71 ILE H 4.000 . 5.500 4.480 4.356 4.548 . 0 0 "[ . 1 . 2]" 1
161 1 71 ILE H 1 71 ILE HB 4.000 . 5.500 2.925 2.761 3.354 . 0 0 "[ . 1 . 2]" 1
162 1 71 ILE H 1 71 ILE QG 4.000 . 5.500 3.092 2.398 4.341 . 0 0 "[ . 1 . 2]" 1
163 1 71 ILE HA 1 72 SER H 3.000 . 4.000 2.172 2.130 2.241 . 0 0 "[ . 1 . 2]" 1
164 1 71 ILE HB 1 72 SER H 4.000 . 5.000 3.949 3.704 4.452 . 0 0 "[ . 1 . 2]" 1
165 1 71 ILE QG 1 72 SER H 3.000 . 4.000 3.810 2.105 4.162 0.162 13 0 "[ . 1 . 2]" 1
166 1 71 ILE H 1 72 SER H 4.000 . 5.500 4.321 3.824 4.450 . 0 0 "[ . 1 . 2]" 1
167 1 72 SER H 1 72 SER HA 3.000 . 4.000 2.929 2.919 2.944 . 0 0 "[ . 1 . 2]" 1
168 1 72 SER H 1 72 SER QB 3.000 . 4.000 2.605 2.419 2.662 . 0 0 "[ . 1 . 2]" 1
169 1 72 SER H 1 85 PHE H 4.000 . 5.500 4.335 3.946 4.697 . 0 0 "[ . 1 . 2]" 1
170 1 72 SER HA 1 73 TYR H 2.500 . 3.000 2.343 2.142 2.531 . 0 0 "[ . 1 . 2]" 1
171 1 72 SER QB 1 73 TYR H 3.000 . 4.000 3.225 2.856 3.724 . 0 0 "[ . 1 . 2]" 1
172 1 72 SER H 1 73 TYR H 4.000 . 5.500 4.363 4.147 4.453 . 0 0 "[ . 1 . 2]" 1
173 1 73 TYR H 1 73 TYR HA 4.000 2.800 5.500 2.903 2.863 2.946 . 0 0 "[ . 1 . 2]" 1
174 1 73 TYR H 1 73 TYR HB3 4.000 . 5.500 3.168 2.660 3.378 . 0 0 "[ . 1 . 2]" 1
175 1 73 TYR H 1 73 TYR HB2 4.000 . 5.500 3.924 3.739 4.035 . 0 0 "[ . 1 . 2]" 1
176 1 73 TYR H 1 73 TYR QD 4.500 2.300 6.000 2.322 2.263 2.737 0.037 18 0 "[ . 1 . 2]" 1
177 1 73 TYR H 1 74 ASP H 4.000 . 5.500 4.397 4.303 4.517 . 0 0 "[ . 1 . 2]" 1
178 1 73 TYR HA 1 74 ASP H 2.500 . 3.000 2.307 2.197 2.408 . 0 0 "[ . 1 . 2]" 1
179 1 73 TYR HB3 1 74 ASP H 3.000 . 4.000 3.990 3.852 4.084 0.084 11 0 "[ . 1 . 2]" 1
180 1 73 TYR QD 1 74 ASP H 3.000 . 4.000 3.625 3.153 4.008 0.008 16 0 "[ . 1 . 2]" 1
181 1 74 ASP H 1 74 ASP HA 3.000 . 4.000 2.883 2.851 2.912 . 0 0 "[ . 1 . 2]" 1
182 1 74 ASP H 1 74 ASP QB . 2.800 3.000 2.838 2.753 3.089 0.089 16 0 "[ . 1 . 2]" 1
183 1 74 ASP H 1 83 CYS H 4.000 . 5.500 4.131 3.797 4.543 . 0 0 "[ . 1 . 2]" 1
184 1 74 ASP H 1 84 ILE HA 4.000 . 5.500 2.767 2.316 3.026 . 0 0 "[ . 1 . 2]" 1
185 1 74 ASP H 1 84 ILE HB 4.000 . 5.500 5.450 4.791 5.626 0.126 12 0 "[ . 1 . 2]" 1
186 1 74 ASP H 1 85 PHE H 5.000 3.300 6.500 3.879 3.424 4.377 . 0 0 "[ . 1 . 2]" 1
187 1 75 ILE HA 1 76 SER H 2.500 . 3.000 2.261 2.141 2.536 . 0 0 "[ . 1 . 2]" 1
188 1 75 ILE H 1 76 SER H 4.000 . 5.500 4.457 4.327 4.552 . 0 0 "[ . 1 . 2]" 1
189 1 76 SER H 1 76 SER HA 3.000 . 4.000 2.903 2.812 2.948 . 0 0 "[ . 1 . 2]" 1
190 1 76 SER H 1 76 SER QB 3.000 . 4.000 2.716 2.184 3.238 . 0 0 "[ . 1 . 2]" 1
191 1 77 THR H 1 77 THR HA 3.000 . 4.000 2.473 2.261 2.904 . 0 0 "[ . 1 . 2]" 1
192 1 77 THR H 1 77 THR HB 4.000 . 5.500 3.585 2.425 3.977 . 0 0 "[ . 1 . 2]" 1
193 1 77 THR H 1 77 THR MG 4.000 . 5.500 3.315 2.270 3.946 . 0 0 "[ . 1 . 2]" 1
194 1 78 PRO QB 1 79 ILE H 3.000 . 4.000 3.143 2.662 3.618 . 0 0 "[ . 1 . 2]" 1
195 1 79 ILE H 1 79 ILE HA 4.000 2.800 5.500 2.882 2.354 2.946 0.446 14 0 "[ . 1 . 2]" 1
196 1 79 ILE H 1 79 ILE HB 4.000 . 5.500 3.024 2.581 3.931 . 0 0 "[ . 1 . 2]" 1
197 1 79 ILE H 1 79 ILE MD 3.000 . 4.000 3.406 2.005 4.133 0.133 18 0 "[ . 1 . 2]" 1
198 1 79 ILE HB 1 80 ASN H 4.000 . 5.500 3.850 2.759 4.586 . 0 0 "[ . 1 . 2]" 1
199 1 80 ASN H 1 80 ASN HA 2.500 . 3.000 2.455 2.270 2.922 . 0 0 "[ . 1 . 2]" 1
200 1 80 ASN H 1 80 ASN QB 2.500 . 3.000 2.878 2.172 3.049 0.049 16 0 "[ . 1 . 2]" 1
201 1 80 ASN HA 1 81 PHE H 4.000 . 5.500 2.812 2.265 3.555 . 0 0 "[ . 1 . 2]" 1
202 1 82 LEU H 1 82 LEU MD1 4.000 . 4.000 3.849 2.964 4.120 0.120 16 0 "[ . 1 . 2]" 1
203 1 82 LEU H 1 82 LEU HA 4.000 2.800 5.500 2.929 2.910 2.947 . 0 0 "[ . 1 . 2]" 1
204 1 82 LEU H 1 82 LEU HG 4.000 . 5.500 4.425 4.100 4.896 . 0 0 "[ . 1 . 2]" 1
205 1 82 LEU HA 1 83 CYS H 3.000 . 4.000 2.175 2.132 2.243 . 0 0 "[ . 1 . 2]" 1
206 1 82 LEU QB 1 83 CYS H 4.000 . 5.500 3.510 2.957 3.980 . 0 0 "[ . 1 . 2]" 1
207 1 82 LEU MD1 1 83 CYS H 3.000 . 4.000 3.361 2.356 4.009 0.009 5 0 "[ . 1 . 2]" 1
208 1 83 CYS H 1 83 CYS HA 4.000 2.800 5.500 2.937 2.905 2.948 . 0 0 "[ . 1 . 2]" 1
209 1 83 CYS H 1 83 CYS QB 3.000 . 4.000 2.507 2.299 3.086 . 0 0 "[ . 1 . 2]" 1
210 1 83 CYS HA 1 84 ILE H 3.000 . 4.000 2.165 2.131 2.214 . 0 0 "[ . 1 . 2]" 1
211 1 83 CYS QB 1 84 ILE H 4.000 . 5.500 3.659 3.048 3.893 . 0 0 "[ . 1 . 2]" 1
212 1 84 ILE H 1 84 ILE HB 3.000 . 4.000 2.438 2.235 2.700 . 0 0 "[ . 1 . 2]" 1
213 1 84 ILE H 1 84 ILE MD 4.000 . 5.500 3.989 2.656 4.682 . 0 0 "[ . 1 . 2]" 1
214 1 73 TYR HA 1 85 PHE H 4.000 . 5.500 2.314 1.897 3.227 . 0 0 "[ . 1 . 2]" 1
215 1 84 ILE HA 1 85 PHE H 3.000 . 4.000 2.171 2.111 2.237 . 0 0 "[ . 1 . 2]" 1
216 1 84 ILE HB 1 85 PHE H 4.000 . 5.500 4.278 3.962 4.524 . 0 0 "[ . 1 . 2]" 1
217 1 84 ILE MD 1 85 PHE H 3.000 . 4.000 3.647 3.284 4.025 0.025 19 0 "[ . 1 . 2]" 1
218 1 85 PHE H 1 85 PHE HB3 3.000 . 4.000 3.513 2.893 3.793 . 0 0 "[ . 1 . 2]" 1
219 1 85 PHE H 1 85 PHE HB2 3.000 . 4.000 2.500 2.154 2.666 . 0 0 "[ . 1 . 2]" 1
220 1 85 PHE H 1 85 PHE QD 3.000 . 4.000 3.703 2.743 4.025 0.025 12 0 "[ . 1 . 2]" 1
221 1 30 GLU HA 1 86 ILE H 4.000 . 5.500 2.690 2.371 3.078 . 0 0 "[ . 1 . 2]" 1
222 1 30 GLU QB 1 86 ILE H 3.000 . 4.000 4.008 3.815 4.056 0.056 12 0 "[ . 1 . 2]" 1
223 1 84 ILE MD 1 86 ILE H 4.000 . 5.500 5.541 5.119 5.764 0.264 7 0 "[ . 1 . 2]" 1
224 1 85 PHE HA 1 86 ILE H 3.000 . 4.000 2.223 2.151 2.271 . 0 0 "[ . 1 . 2]" 1
225 1 85 PHE QD 1 86 ILE H 4.000 . 5.500 4.129 3.478 4.512 . 0 0 "[ . 1 . 2]" 1
226 1 86 ILE H 1 86 ILE QG 4.000 . 5.500 3.994 3.931 4.157 . 0 0 "[ . 1 . 2]" 1
227 1 28 LYS HA 1 88 THR H 2.500 . 3.000 2.852 2.091 3.064 0.064 11 0 "[ . 1 . 2]" 1
228 1 29 GLN H 1 88 THR H 5.000 3.300 6.500 3.676 3.272 4.285 0.028 9 0 "[ . 1 . 2]" 1
229 1 87 PRO HA 1 88 THR H 2.500 . 3.000 2.170 2.144 2.198 . 0 0 "[ . 1 . 2]" 1
230 1 87 PRO HB3 1 88 THR H 3.000 . 4.000 3.997 3.584 4.099 0.099 2 0 "[ . 1 . 2]" 1
231 1 87 PRO HB2 1 88 THR H 3.000 . 4.000 3.911 3.568 4.097 0.097 5 0 "[ . 1 . 2]" 1
232 1 88 THR H 1 88 THR MG 3.000 . 4.000 2.740 2.045 4.051 0.051 5 0 "[ . 1 . 2]" 1
233 1 88 THR H 1 90 PHE H 4.000 . 5.500 5.304 4.851 5.557 0.057 6 0 "[ . 1 . 2]" 1
234 1 88 THR HA 1 89 LEU H 3.000 . 4.000 2.350 2.154 2.812 . 0 0 "[ . 1 . 2]" 1
235 1 88 THR H 1 89 LEU H 4.000 . 5.500 4.307 4.084 4.432 . 0 0 "[ . 1 . 2]" 1
236 1 89 LEU H 1 89 LEU HA 3.000 2.800 4.000 2.908 2.759 2.947 0.041 17 0 "[ . 1 . 2]" 1
237 1 89 LEU H 1 90 PHE H 3.000 . 4.000 2.792 1.948 3.989 . 0 0 "[ . 1 . 2]" 1
238 1 89 LEU HA 1 90 PHE H 4.000 . 5.500 3.065 2.187 3.499 . 0 0 "[ . 1 . 2]" 1
239 1 90 PHE H 1 90 PHE HB3 4.000 . 4.000 3.182 2.265 4.066 0.066 2 0 "[ . 1 . 2]" 1
240 1 90 PHE H 1 90 PHE HB2 4.000 . 5.500 3.371 2.816 4.013 . 0 0 "[ . 1 . 2]" 1
241 1 90 PHE H 1 91 ASP H 4.000 . 4.000 3.908 2.667 4.200 0.200 10 0 "[ . 1 . 2]" 1
242 1 90 PHE HA 1 91 ASP H 2.500 . 3.000 2.205 2.086 2.970 . 0 0 "[ . 1 . 2]" 1
243 1 90 PHE HB2 1 91 ASP H 3.000 . 4.000 4.073 3.957 4.230 0.230 10 0 "[ . 1 . 2]" 1
244 1 91 ASP H 1 91 ASP HA 3.000 . 4.000 2.742 2.282 2.914 . 0 0 "[ . 1 . 2]" 1
245 1 91 ASP H 1 91 ASP HB3 3.000 . 4.000 3.518 3.065 3.910 . 0 0 "[ . 1 . 2]" 1
246 1 91 ASP H 1 91 ASP HB2 3.000 . 4.000 3.263 2.973 3.699 . 0 0 "[ . 1 . 2]" 1
247 1 91 ASP H 1 92 MET HB2 4.000 . 5.500 4.532 3.377 5.469 . 0 0 "[ . 1 . 2]" 1
248 1 91 ASP H 1 92 MET H 4.000 . 5.500 2.298 1.955 3.126 . 0 0 "[ . 1 . 2]" 1
249 1 91 ASP HA 1 92 MET H 4.000 . 5.500 3.450 2.978 3.570 . 0 0 "[ . 1 . 2]" 1
250 1 91 ASP HB3 1 92 MET H 4.000 . 4.000 2.820 1.991 4.023 0.023 14 0 "[ . 1 . 2]" 1
251 1 92 MET H 1 92 MET HB3 4.000 2.800 5.500 3.241 2.782 3.682 0.018 12 0 "[ . 1 . 2]" 1
252 1 92 MET H 1 92 MET HB2 4.000 . 4.000 2.572 2.061 3.826 . 0 0 "[ . 1 . 2]" 1
253 1 92 MET HA 1 93 ASN H 4.000 . 5.500 3.201 2.133 3.572 . 0 0 "[ . 1 . 2]" 1
254 1 93 ASN H 1 93 ASN HA 3.000 . 4.000 2.752 2.274 2.939 . 0 0 "[ . 1 . 2]" 1
255 1 93 ASN H 1 93 ASN QB 2.500 . 3.000 2.420 2.049 3.076 0.076 20 0 "[ . 1 . 2]" 1
256 1 93 ASN H 1 94 ASN H 3.000 . 3.000 2.610 1.902 3.015 0.015 4 0 "[ . 1 . 2]" 1
257 1 91 ASP H 1 94 ASN H 3.000 . 4.000 3.753 3.173 4.044 0.044 2 0 "[ . 1 . 2]" 1
258 1 92 MET HA 1 94 ASN H 3.000 . 4.000 3.939 3.518 4.044 0.044 5 0 "[ . 1 . 2]" 1
259 1 93 ASN HA 1 94 ASN H 3.000 . 4.000 3.350 2.760 3.542 . 0 0 "[ . 1 . 2]" 1
260 1 94 ASN H 1 94 ASN HA 3.000 . 4.000 2.385 2.271 2.914 . 0 0 "[ . 1 . 2]" 1
261 1 94 ASN H 1 95 MET H 2.500 . 3.000 2.776 2.583 3.003 0.003 4 0 "[ . 1 . 2]" 1
262 1 93 ASN HA 1 95 MET H 4.000 . 5.500 4.308 3.130 5.503 0.003 17 0 "[ . 1 . 2]" 1
263 1 94 ASN HA 1 95 MET H 4.000 . 5.500 2.954 2.477 3.491 . 0 0 "[ . 1 . 2]" 1
264 1 95 MET H 1 95 MET HA 3.000 . 4.000 2.703 2.273 2.944 . 0 0 "[ . 1 . 2]" 1
265 1 95 MET H 1 95 MET QB 3.000 . 4.000 2.853 2.190 3.487 . 0 0 "[ . 1 . 2]" 1
266 1 95 MET H 1 95 MET QG 3.000 . 4.000 3.388 2.477 4.047 0.047 10 0 "[ . 1 . 2]" 1
267 1 95 MET HA 1 96 ASP H 3.000 . 4.000 3.016 2.181 3.573 . 0 0 "[ . 1 . 2]" 1
268 1 95 MET QB 1 96 ASP H 3.000 . 4.000 3.172 1.957 4.049 0.049 2 0 "[ . 1 . 2]" 1
269 1 95 MET H 1 96 ASP H 4.000 . 5.500 2.742 1.973 3.567 . 0 0 "[ . 1 . 2]" 1
270 1 96 ASP H 1 96 ASP HA 3.000 . 4.000 2.769 2.271 2.948 . 0 0 "[ . 1 . 2]" 1
271 1 96 ASP H 1 96 ASP QB 3.000 . 4.000 2.667 2.047 3.351 . 0 0 "[ . 1 . 2]" 1
272 1 96 ASP HA 1 97 LEU H 3.000 . 4.000 2.482 2.151 3.571 . 0 0 "[ . 1 . 2]" 1
273 1 96 ASP QB 1 97 LEU H 3.000 . 4.000 3.385 1.960 4.003 0.003 3 0 "[ . 1 . 2]" 1
274 1 96 ASP H 1 97 LEU H 4.000 . 5.500 3.775 2.313 4.632 . 0 0 "[ . 1 . 2]" 1
275 1 97 LEU H 1 97 LEU HA 3.000 . 4.000 2.828 2.281 2.948 . 0 0 "[ . 1 . 2]" 1
276 1 97 LEU H 1 97 LEU QB 3.000 . 4.000 2.717 2.166 3.463 . 0 0 "[ . 1 . 2]" 1
277 1 99 LYS H 1 99 LYS HA 3.000 . 4.000 2.774 2.720 2.810 . 0 0 "[ . 1 . 2]" 1
278 1 99 LYS H 1 99 LYS QB 3.000 . 4.000 2.212 2.035 2.527 . 0 0 "[ . 1 . 2]" 1
279 1 99 LYS HA 1 100 GLN H 4.000 . 5.500 3.471 3.436 3.533 . 0 0 "[ . 1 . 2]" 1
280 1 99 LYS QB 1 100 GLN H 2.500 . 3.000 2.918 2.710 3.036 0.036 19 0 "[ . 1 . 2]" 1
281 1 100 GLN H 1 100 GLN HA 3.000 . 4.000 2.872 2.848 2.891 . 0 0 "[ . 1 . 2]" 1
282 1 100 GLN H 1 100 GLN QB 2.500 . 3.000 2.304 2.079 2.760 . 0 0 "[ . 1 . 2]" 1
283 1 100 GLN H 1 101 ALA MB 4.000 . 4.000 4.057 4.006 4.106 0.106 6 0 "[ . 1 . 2]" 1
284 1 100 GLN H 1 101 ALA H 3.000 . 4.000 2.512 2.384 2.656 . 0 0 "[ . 1 . 2]" 1
285 1 100 GLN H 1 102 LEU H 3.000 . 4.000 3.887 3.609 4.039 0.039 20 0 "[ . 1 . 2]" 1
286 1 100 GLN HA 1 101 ALA H 4.000 2.800 5.500 3.538 3.489 3.559 . 0 0 "[ . 1 . 2]" 1
287 1 100 GLN QB 1 101 ALA H 4.000 . 5.500 2.613 2.128 3.391 . 0 0 "[ . 1 . 2]" 1
288 1 101 ALA H 1 101 ALA MB 3.000 . 4.000 2.053 2.008 2.090 . 0 0 "[ . 1 . 2]" 1
289 1 101 ALA H 1 102 LEU H 3.000 . 4.000 2.647 2.395 2.889 . 0 0 "[ . 1 . 2]" 1
290 1 100 GLN HA 1 102 LEU H 4.000 2.800 5.500 4.421 4.173 4.668 . 0 0 "[ . 1 . 2]" 1
291 1 101 ALA HA 1 102 LEU H 3.000 . 4.000 3.527 3.472 3.558 . 0 0 "[ . 1 . 2]" 1
292 1 101 ALA MB 1 102 LEU H 4.000 . 4.000 2.700 2.530 2.911 . 0 0 "[ . 1 . 2]" 1
293 1 102 LEU H 1 103 LEU H 4.000 . 5.500 2.525 2.390 2.680 . 0 0 "[ . 1 . 2]" 1
294 1 100 GLN H 1 103 LEU H 4.000 . 5.500 4.538 4.432 4.743 . 0 0 "[ . 1 . 2]" 1
295 1 102 LEU HA 1 103 LEU H 4.000 . 5.500 3.493 3.453 3.547 . 0 0 "[ . 1 . 2]" 1
296 1 102 LEU QB 1 103 LEU H 4.000 2.800 5.500 2.935 2.773 3.618 0.027 8 0 "[ . 1 . 2]" 1
297 1 103 LEU H 1 103 LEU MD1 4.000 . 5.500 3.721 2.820 4.181 . 0 0 "[ . 1 . 2]" 1
298 1 103 LEU H 1 103 LEU HG 3.000 . 4.000 3.517 2.280 4.051 0.051 11 0 "[ . 1 . 2]" 1
299 1 105 LEU HA 1 106 HIS H 3.000 . 4.000 3.521 3.481 3.565 . 0 0 "[ . 1 . 2]" 1
300 1 105 LEU QB 1 106 HIS H 4.000 . 5.500 3.371 2.610 3.565 . 0 0 "[ . 1 . 2]" 1
301 1 106 HIS H 1 106 HIS HB2 4.000 . 5.500 2.233 2.077 2.501 . 0 0 "[ . 1 . 2]" 1
302 1 106 HIS HA 1 108 ASP H 4.000 . 5.500 4.292 3.775 4.823 . 0 0 "[ . 1 . 2]" 1
303 1 108 ASP H 1 109 LEU H 4.000 . 5.500 2.606 2.331 2.876 . 0 0 "[ . 1 . 2]" 1
304 1 109 LEU H 1 109 LEU QB 3.000 . 4.000 2.250 2.049 2.766 . 0 0 "[ . 1 . 2]" 1
305 1 109 LEU H 1 109 LEU MD1 4.000 . 5.500 3.904 2.457 4.395 . 0 0 "[ . 1 . 2]" 1
306 1 106 HIS HA 1 110 HIS H 4.000 . 5.500 4.005 2.931 4.454 . 0 0 "[ . 1 . 2]" 1
307 1 109 LEU H 1 111 GLU H 4.000 . 5.500 4.089 3.559 5.148 . 0 0 "[ . 1 . 2]" 1
308 1 111 GLU H 1 111 GLU HA 3.000 2.800 4.000 2.829 2.749 2.906 0.051 4 0 "[ . 1 . 2]" 1
309 1 111 GLU H 1 111 GLU QB 3.000 . 4.000 2.287 2.045 2.669 . 0 0 "[ . 1 . 2]" 1
310 1 111 GLU HA 1 112 TYR H 3.000 . 4.000 3.490 3.263 3.576 . 0 0 "[ . 1 . 2]" 1
311 1 111 GLU QB 1 112 TYR H 3.000 . 4.000 2.688 2.015 3.900 . 0 0 "[ . 1 . 2]" 1
312 1 112 TYR H 1 112 TYR HA 3.000 2.800 4.000 2.830 2.721 2.947 0.079 20 0 "[ . 1 . 2]" 1
313 1 112 TYR H 1 112 TYR HB3 3.000 . 4.000 3.682 3.475 3.982 . 0 0 "[ . 1 . 2]" 1
314 1 112 TYR H 1 112 TYR HB2 3.000 . 4.000 3.033 2.441 3.605 . 0 0 "[ . 1 . 2]" 1
315 1 112 TYR H 1 113 VAL MG1 2.500 . 3.000 3.008 2.929 3.070 0.070 9 0 "[ . 1 . 2]" 1
316 1 112 TYR H 1 113 VAL H 2.500 . 3.000 2.473 1.895 2.870 . 0 0 "[ . 1 . 2]" 1
317 1 112 TYR HA 1 113 VAL H 4.000 . 5.500 3.555 3.495 3.570 . 0 0 "[ . 1 . 2]" 1
318 1 112 TYR HB2 1 113 VAL H 4.000 . 5.500 2.815 1.985 3.255 . 0 0 "[ . 1 . 2]" 1
319 1 113 VAL H 1 113 VAL HB 3.000 . 4.000 2.876 2.529 2.985 . 0 0 "[ . 1 . 2]" 1
320 1 113 VAL H 1 113 VAL MG1 3.000 . 4.000 2.916 1.872 3.278 . 0 0 "[ . 1 . 2]" 1
321 1 113 VAL H 1 114 GLU H 4.000 . 5.500 3.279 2.896 4.593 . 0 0 "[ . 1 . 2]" 1
322 1 112 TYR H 1 114 GLU H 4.000 . 5.500 5.054 4.190 5.683 0.183 19 0 "[ . 1 . 2]" 1
323 1 113 VAL HA 1 114 GLU H 2.500 . 3.000 2.687 2.142 3.171 0.171 19 0 "[ . 1 . 2]" 1
324 1 113 VAL MG1 1 114 GLU H 3.000 . 4.000 3.751 1.919 4.119 0.119 10 0 "[ . 1 . 2]" 1
325 1 114 GLU H 1 114 GLU HA 3.000 . 4.000 2.935 2.908 2.949 . 0 0 "[ . 1 . 2]" 1
326 1 114 GLU H 1 114 GLU HB3 3.000 . 4.000 3.204 2.759 3.698 . 0 0 "[ . 1 . 2]" 1
327 1 114 GLU H 1 114 GLU HB2 2.500 . 3.000 2.577 2.170 2.997 . 0 0 "[ . 1 . 2]" 1
328 1 28 LYS HA 1 87 PRO HA 4.500 2.800 6.000 2.765 2.700 2.803 0.100 12 0 "[ . 1 . 2]" 1
329 1 29 GLN HB2 1 98 LEU MD1 4.500 2.800 6.000 3.889 2.807 5.652 . 0 0 "[ . 1 . 2]" 1
330 1 29 GLN HA 1 30 GLU QB 3.000 . 4.000 4.085 4.018 4.107 0.107 1 0 "[ . 1 . 2]" 1
331 1 33 LEU HA 1 33 LEU HB3 3.000 . 4.000 2.608 2.269 3.020 . 0 0 "[ . 1 . 2]" 1
332 1 33 LEU HA 1 105 LEU QB 4.000 . 5.500 2.929 2.294 5.439 . 0 0 "[ . 1 . 2]" 1
333 1 33 LEU HA 1 105 LEU MD1 3.000 . 4.000 3.266 2.590 4.040 0.040 10 0 "[ . 1 . 2]" 1
334 1 34 VAL HA 1 34 VAL MG1 3.000 . 4.000 2.337 2.195 2.426 . 0 0 "[ . 1 . 2]" 1
335 1 34 VAL HA 1 35 LEU HB2 3.000 . 4.000 4.086 4.060 4.136 0.136 12 0 "[ . 1 . 2]" 1
336 1 34 VAL HB 1 35 LEU H 4.000 . 5.500 4.049 1.922 4.305 . 0 0 "[ . 1 . 2]" 1
337 1 34 VAL HB 1 109 LEU MD1 4.000 . 5.500 3.107 1.891 5.390 . 0 0 "[ . 1 . 2]" 1
338 1 34 VAL MG1 1 35 LEU HA 3.000 . 4.000 3.937 3.715 4.103 0.103 20 0 "[ . 1 . 2]" 1
339 1 35 LEU HA 1 35 LEU HB3 . 2.800 3.000 2.930 2.908 2.981 . 0 0 "[ . 1 . 2]" 1
340 1 35 LEU HA 1 35 LEU HB2 3.000 2.800 4.000 2.748 2.676 2.771 0.124 20 0 "[ . 1 . 2]" 1
341 1 35 LEU HA 1 35 LEU MD1 3.000 . 4.000 2.880 2.042 3.623 . 0 0 "[ . 1 . 2]" 1
342 1 35 LEU HB3 1 35 LEU HG 3.000 . 4.000 2.732 2.341 2.987 . 0 0 "[ . 1 . 2]" 1
343 1 38 GLU HA 1 38 GLU QB 2.500 . 3.000 2.427 2.177 2.535 . 0 0 "[ . 1 . 2]" 1
344 1 41 LEU HA 1 41 LEU MD1 3.000 . 4.000 2.861 1.970 3.912 . 0 0 "[ . 1 . 2]" 1
345 1 41 LEU QB 1 41 LEU MD1 3.000 . 4.000 2.155 1.927 2.450 . 0 0 "[ . 1 . 2]" 1
346 1 45 ASN HA 1 48 ASN QB 3.000 . 3.000 2.474 2.098 2.795 . 0 0 "[ . 1 . 2]" 1
347 1 45 ASN H 1 45 ASN QB 3.000 . 4.000 2.290 2.055 2.732 . 0 0 "[ . 1 . 2]" 1
348 1 46 MET HB2 1 47 LYS HA 4.000 . 5.500 4.532 4.062 5.550 0.050 14 0 "[ . 1 . 2]" 1
349 1 47 LYS HA 1 47 LYS QG 3.000 . 4.000 2.422 2.070 2.913 . 0 0 "[ . 1 . 2]" 1
350 1 47 LYS HA 1 49 VAL MG2 4.000 . 5.500 5.455 4.970 5.516 0.016 13 0 "[ . 1 . 2]" 1
351 1 47 LYS QB 1 47 LYS QE 4.000 . 5.500 3.188 1.982 3.731 . 0 0 "[ . 1 . 2]" 1
352 1 47 LYS QG 1 48 ASN QB 4.000 . 5.500 5.355 5.056 5.500 . 0 0 "[ . 1 . 2]" 1
353 1 48 ASN QB 1 49 VAL MG1 4.000 . 5.500 4.995 4.866 5.206 . 0 0 "[ . 1 . 2]" 1
354 1 49 VAL HA 1 49 VAL MG1 3.000 . 4.000 2.261 2.112 2.373 . 0 0 "[ . 1 . 2]" 1
355 1 49 VAL HA 1 49 VAL MG2 3.000 . 4.000 2.486 2.394 2.557 . 0 0 "[ . 1 . 2]" 1
356 1 49 VAL HA 1 52 ASN QB 3.000 . 4.000 2.766 2.557 2.930 . 0 0 "[ . 1 . 2]" 1
357 1 49 VAL MG1 1 86 ILE HA 4.500 2.300 6.000 6.053 6.015 6.103 0.103 8 0 "[ . 1 . 2]" 1
358 1 49 VAL MG1 1 86 ILE HB 5.000 2.800 5.500 5.347 5.107 5.564 0.064 17 0 "[ . 1 . 2]" 1
359 1 49 VAL MG1 1 86 ILE MG 4.500 2.800 6.000 5.819 5.444 6.029 0.029 3 0 "[ . 1 . 2]" 1
360 1 50 ILE HA 1 50 ILE HB 2.500 . 3.000 2.600 2.451 3.019 0.019 20 0 "[ . 1 . 2]" 1
361 1 50 ILE HA 1 50 ILE QG 2.500 . 3.000 2.463 2.250 2.957 . 0 0 "[ . 1 . 2]" 1
362 1 50 ILE HA 1 53 ALA MB 2.500 . 3.000 2.765 2.383 3.020 0.020 5 0 "[ . 1 . 2]" 1
363 1 49 VAL HB 1 52 ASN QB 4.000 . 5.500 5.439 5.263 5.514 0.014 12 0 "[ . 1 . 2]" 1
364 1 49 VAL H 1 52 ASN QB 4.000 . 5.500 4.932 4.601 5.285 . 0 0 "[ . 1 . 2]" 1
365 1 52 ASN QB 1 101 ALA HA 3.000 . 4.000 4.027 4.002 4.070 0.070 8 0 "[ . 1 . 2]" 1
366 1 53 ALA MB 1 73 TYR HB3 4.500 2.800 5.500 4.236 4.084 4.604 . 0 0 "[ . 1 . 2]" 1
367 1 53 ALA MB 1 73 TYR HB2 4.000 . 5.500 5.505 5.228 5.574 0.074 4 0 "[ . 1 . 2]" 1
368 1 51 ASN HA 1 54 LYS QB 3.000 . 4.000 2.893 2.663 3.369 . 0 0 "[ . 1 . 2]" 1
369 1 54 LYS H 1 54 LYS QB 2.500 . 3.000 2.217 2.073 2.301 . 0 0 "[ . 1 . 2]" 1
370 1 55 LYS H 1 55 LYS HA 4.500 2.800 6.000 2.799 2.782 2.813 0.018 13 0 "[ . 1 . 2]" 1
371 1 52 ASN HA 1 55 LYS QB 3.000 . 4.000 2.653 2.337 2.968 . 0 0 "[ . 1 . 2]" 1
372 1 53 ALA HA 1 56 ASN HB3 4.000 . 5.500 4.594 4.137 4.982 . 0 0 "[ . 1 . 2]" 1
373 1 53 ALA HA 1 56 ASN HB2 3.000 . 4.000 3.010 2.560 3.338 . 0 0 "[ . 1 . 2]" 1
374 1 57 LEU HA 1 57 LEU HB2 3.000 2.800 4.000 2.947 2.808 3.010 . 0 0 "[ . 1 . 2]" 1
375 1 57 LEU HA 1 57 LEU MD1 4.000 . 5.500 3.363 2.012 3.860 . 0 0 "[ . 1 . 2]" 1
376 1 57 LEU HB3 1 57 LEU MD1 3.000 . 3.000 2.605 2.213 2.782 . 0 0 "[ . 1 . 2]" 1
377 1 57 LEU HB2 1 57 LEU MD1 3.000 . 3.000 2.304 1.944 3.167 0.167 7 0 "[ . 1 . 2]" 1
378 1 58 GLU HA 1 58 GLU QG 3.000 . 4.000 2.677 2.200 3.349 . 0 0 "[ . 1 . 2]" 1
379 1 63 GLU HA 1 63 GLU HB3 3.000 . 4.000 2.890 2.469 2.977 . 0 0 "[ . 1 . 2]" 1
380 1 63 GLU HA 1 63 GLU HB2 . . 3.000 2.746 2.418 2.889 . 0 0 "[ . 1 . 2]" 1
381 1 60 TYR HA 1 63 GLU HB3 4.000 . 5.500 3.647 3.114 4.417 . 0 0 "[ . 1 . 2]" 1
382 1 62 LYS H 1 63 GLU HB3 4.000 . 5.500 5.237 4.646 5.517 0.017 17 0 "[ . 1 . 2]" 1
383 1 63 GLU HB2 1 64 HIS HA 4.000 . 5.500 5.397 4.721 5.529 0.029 5 0 "[ . 1 . 2]" 1
384 1 63 GLU HB3 1 64 HIS H 4.000 . 5.500 2.709 2.359 3.879 . 0 0 "[ . 1 . 2]" 1
385 1 63 GLU HB2 1 64 HIS H 4.000 . 5.500 3.309 2.946 3.735 . 0 0 "[ . 1 . 2]" 1
386 1 64 HIS H 1 64 HIS HA 4.500 2.800 6.000 2.931 2.904 2.945 . 0 0 "[ . 1 . 2]" 1
387 1 66 LYS HA 1 66 LYS QB 2.500 . 3.000 2.412 2.174 2.540 . 0 0 "[ . 1 . 2]" 1
388 1 68 PHE HA 1 68 PHE QD 4.000 . 5.500 2.877 2.118 3.726 . 0 0 "[ . 1 . 2]" 1
389 1 68 PHE QB 1 92 MET HB3 3.000 . 4.000 3.933 3.353 4.024 0.024 4 0 "[ . 1 . 2]" 1
390 1 69 ASP HA 1 69 ASP QB 2.500 . 3.000 2.376 2.180 2.539 . 0 0 "[ . 1 . 2]" 1
391 1 69 ASP QB 1 70 LYS H 3.000 . 4.000 3.160 1.983 3.865 . 0 0 "[ . 1 . 2]" 1
392 1 71 ILE QG 1 72 SER QB 4.000 . 5.500 5.380 4.111 5.623 0.123 16 0 "[ . 1 . 2]" 1
393 1 73 TYR HA 1 73 TYR QD 4.500 2.800 5.500 3.714 3.687 3.740 . 0 0 "[ . 1 . 2]" 1
394 1 75 ILE HA 1 82 LEU HA 4.500 2.800 6.000 2.808 2.737 2.926 0.063 15 0 "[ . 1 . 2]" 1
395 1 82 LEU HA 1 83 CYS QB 4.500 2.800 6.000 4.177 3.928 4.604 . 0 0 "[ . 1 . 2]" 1
396 1 84 ILE HA 1 84 ILE MD 4.000 . 5.500 2.580 1.771 3.655 0.029 15 0 "[ . 1 . 2]" 1
397 1 84 ILE HB 1 84 ILE MD 2.500 . 3.000 3.033 2.556 3.177 0.177 6 0 "[ . 1 . 2]" 1
398 1 87 PRO HA 1 87 PRO HB3 3.000 . 4.000 2.264 2.252 2.309 . 0 0 "[ . 1 . 2]" 1
399 1 89 LEU HA 1 89 LEU MD1 2.500 . 3.000 2.443 1.959 3.008 0.008 15 0 "[ . 1 . 2]" 1
400 1 90 PHE HA 1 90 PHE QD 4.000 . 5.500 3.049 2.047 3.733 . 0 0 "[ . 1 . 2]" 1
401 1 91 ASP HA 1 91 ASP HB3 . 2.800 4.000 2.945 2.789 3.030 0.011 6 0 "[ . 1 . 2]" 1
402 1 91 ASP HA 1 91 ASP HB2 3.000 . 4.000 2.694 2.420 2.914 . 0 0 "[ . 1 . 2]" 1
403 1 92 MET HA 1 92 MET HB3 2.500 . 3.000 2.754 2.299 3.016 0.016 1 0 "[ . 1 . 2]" 1
404 1 92 MET HA 1 92 MET HB2 2.500 . 3.000 2.789 2.557 3.021 0.021 11 0 "[ . 1 . 2]" 1
405 1 93 ASN QB 1 96 ASP H 3.000 . 4.000 3.331 2.489 4.043 0.043 4 0 "[ . 1 . 2]" 1
406 1 98 LEU HA 1 98 LEU MD1 3.000 . 4.000 2.972 1.957 3.960 . 0 0 "[ . 1 . 2]" 1
407 1 98 LEU HA 1 101 ALA H 4.500 2.800 6.000 3.202 2.998 3.460 . 0 0 "[ . 1 . 2]" 1
408 1 99 LYS HA 1 102 LEU MD1 3.000 . 4.000 3.274 2.021 4.010 0.010 8 0 "[ . 1 . 2]" 1
409 1 98 LEU QB 1 99 LYS QB 4.000 . 5.000 4.600 4.127 5.029 0.029 15 0 "[ . 1 . 2]" 1
410 1 31 LEU QB 1 101 ALA HA 4.000 . 5.500 5.435 5.047 5.553 0.053 8 0 "[ . 1 . 2]" 1
411 1 31 LEU MD1 1 101 ALA HA 4.000 . 5.500 4.333 3.807 5.382 . 0 0 "[ . 1 . 2]" 1
412 1 31 LEU HA 1 101 ALA MB 4.000 . 5.500 5.445 5.221 5.550 0.050 1 0 "[ . 1 . 2]" 1
413 1 31 LEU QB 1 101 ALA MB 3.000 . 4.000 3.348 2.983 3.689 . 0 0 "[ . 1 . 2]" 1
414 1 31 LEU MD1 1 101 ALA MB 2.500 . 3.000 2.056 1.784 2.928 0.016 11 0 "[ . 1 . 2]" 1
415 1 102 LEU HA 1 102 LEU MD1 4.000 . 5.500 3.641 3.134 3.855 . 0 0 "[ . 1 . 2]" 1
416 1 98 LEU QB 1 102 LEU QB 4.000 . 5.500 3.917 3.002 4.674 . 0 0 "[ . 1 . 2]" 1
417 1 102 LEU QB 1 102 LEU MD1 3.000 . 4.000 2.057 1.934 2.140 . 0 0 "[ . 1 . 2]" 1
418 1 33 LEU HB3 1 105 LEU QB 3.000 . 4.000 3.333 1.970 4.047 0.047 13 0 "[ . 1 . 2]" 1
419 1 33 LEU HB2 1 105 LEU QB 4.000 . 5.500 3.697 1.986 4.780 . 0 0 "[ . 1 . 2]" 1
420 1 34 VAL H 1 105 LEU QB 3.000 . 4.000 4.004 3.868 4.049 0.049 6 0 "[ . 1 . 2]" 1
421 1 84 ILE HB 1 105 LEU QB 4.000 . 5.500 5.529 5.501 5.569 0.069 6 0 "[ . 1 . 2]" 1
422 1 106 HIS H 1 106 HIS HB3 4.000 . 5.500 3.027 2.607 3.478 . 0 0 "[ . 1 . 2]" 1
423 1 109 LEU QB 1 110 HIS HA 4.000 . 5.500 4.006 3.692 4.436 . 0 0 "[ . 1 . 2]" 1
424 1 112 TYR HA 1 112 TYR HB2 4.500 2.800 6.000 2.868 2.761 3.035 0.039 14 0 "[ . 1 . 2]" 1
425 1 112 TYR HB3 1 113 VAL MG1 4.000 . 5.500 4.526 4.198 5.090 . 0 0 "[ . 1 . 2]" 1
426 1 112 TYR HB2 1 113 VAL MG1 4.000 . 5.500 4.767 4.159 5.116 . 0 0 "[ . 1 . 2]" 1
427 1 112 TYR HB3 1 113 VAL H 3.000 . 4.000 2.595 2.023 3.703 . 0 0 "[ . 1 . 2]" 1
428 1 113 VAL HA 1 113 VAL HB 3.000 . 4.000 2.459 2.412 2.487 . 0 0 "[ . 1 . 2]" 1
429 1 113 VAL HA 1 113 VAL MG1 3.000 . 4.000 3.203 3.184 3.211 . 0 0 "[ . 1 . 2]" 1
430 1 113 VAL MG1 1 114 GLU HA 3.000 . 4.000 3.900 3.721 4.081 0.081 20 0 "[ . 1 . 2]" 1
431 1 73 TYR HA 1 84 ILE HA 3.000 . 4.000 2.250 1.958 2.439 . 0 0 "[ . 1 . 2]" 1
432 1 73 TYR HA 1 84 ILE HB 4.000 . 5.500 4.920 4.586 5.185 . 0 0 "[ . 1 . 2]" 1
433 1 73 TYR HA 1 84 ILE MD 4.000 . 5.500 2.828 1.912 3.745 . 0 0 "[ . 1 . 2]" 1
434 1 30 GLU HA 1 85 PHE HA 3.000 . 4.000 2.394 1.984 2.927 . 0 0 "[ . 1 . 2]" 1
435 1 30 GLU QB 1 85 PHE HA 4.000 . 5.500 2.780 2.463 3.144 . 0 0 "[ . 1 . 2]" 1
436 1 73 TYR QD 1 84 ILE MG 4.000 . 5.500 4.758 4.216 5.487 . 0 0 "[ . 1 . 2]" 1
437 1 73 TYR H 1 84 ILE MG 4.000 . 5.500 4.943 4.164 5.511 0.011 3 0 "[ . 1 . 2]" 1
438 1 73 TYR HB3 1 84 ILE MG 4.000 . 5.500 3.175 2.619 4.137 . 0 0 "[ . 1 . 2]" 1
439 1 73 TYR HB2 1 84 ILE MG 4.000 . 5.000 3.605 2.658 4.621 . 0 0 "[ . 1 . 2]" 1
440 1 73 TYR QD 1 84 ILE MD 4.000 . 5.500 3.158 2.605 4.183 . 0 0 "[ . 1 . 2]" 1
441 1 73 TYR H 1 84 ILE MD 4.000 . 5.000 4.655 4.342 5.075 0.075 17 0 "[ . 1 . 2]" 1
442 1 73 TYR HB3 1 84 ILE MD 4.000 . 5.500 2.276 1.891 2.987 . 0 0 "[ . 1 . 2]" 1
443 1 74 ASP H 1 83 CYS HA 4.500 2.300 6.000 5.279 4.852 5.477 . 0 0 "[ . 1 . 2]" 1
444 1 72 SER QB 1 85 PHE H 4.000 . 5.500 3.780 3.356 4.408 . 0 0 "[ . 1 . 2]" 1
445 1 45 ASN HA 1 48 ASN H 4.000 . 5.500 3.404 3.242 3.649 . 0 0 "[ . 1 . 2]" 1
446 1 56 ASN H 1 58 GLU H 4.000 . 5.500 4.419 4.284 4.587 . 0 0 "[ . 1 . 2]" 1
447 1 56 ASN HD21 1 57 LEU H 4.000 . 5.500 4.317 3.866 4.590 . 0 0 "[ . 1 . 2]" 1
448 1 58 GLU HA 1 60 TYR QD 4.000 . 5.000 5.028 5.010 5.059 0.059 14 0 "[ . 1 . 2]" 1
449 1 62 LYS HA 1 65 PHE QB 4.000 . 5.500 5.459 4.789 5.570 0.070 5 0 "[ . 1 . 2]" 1
450 1 49 VAL MG1 1 73 TYR HB2 4.000 . 5.000 2.441 1.906 2.797 . 0 0 "[ . 1 . 2]" 1
451 1 46 MET HA 1 49 VAL MG1 4.000 . 5.000 4.751 4.303 4.988 . 0 0 "[ . 1 . 2]" 1
452 1 49 VAL MG1 1 73 TYR H 4.000 . 5.500 4.273 3.980 4.721 . 0 0 "[ . 1 . 2]" 1
453 1 49 VAL MG1 1 53 ALA MB 4.000 . 5.000 2.333 1.905 2.880 . 0 0 "[ . 1 . 2]" 1
454 1 49 VAL MG1 1 84 ILE HB 4.000 . 5.500 4.858 4.156 5.320 . 0 0 "[ . 1 . 2]" 1
455 1 49 VAL MG1 1 72 SER HA 4.000 . 5.500 4.813 4.165 5.485 . 0 0 "[ . 1 . 2]" 1
456 1 49 VAL MG1 1 73 TYR QD 4.000 . 5.500 2.670 2.425 3.072 . 0 0 "[ . 1 . 2]" 1
457 1 49 VAL MG1 1 73 TYR QE 4.000 . 5.000 3.818 3.504 4.383 . 0 0 "[ . 1 . 2]" 1
458 1 46 MET HA 1 49 VAL HB 4.000 . 5.500 3.515 3.294 3.767 . 0 0 "[ . 1 . 2]" 1
459 1 49 VAL HB 1 73 TYR HB3 4.000 . 5.500 3.693 3.131 4.035 . 0 0 "[ . 1 . 2]" 1
460 1 49 VAL HB 1 73 TYR HB2 4.000 . 5.500 3.720 3.078 4.170 . 0 0 "[ . 1 . 2]" 1
461 1 49 VAL HB 1 73 TYR QE 4.000 . 5.500 3.457 3.180 3.776 . 0 0 "[ . 1 . 2]" 1
462 1 71 ILE HB 1 86 ILE HB 4.000 . 5.000 4.648 3.268 5.036 0.036 7 0 "[ . 1 . 2]" 1
463 1 71 ILE HB 1 86 ILE QG 4.000 . 5.500 3.567 1.933 4.195 . 0 0 "[ . 1 . 2]" 1
464 1 71 ILE MG 1 88 THR HB 4.500 2.300 6.000 6.056 5.985 6.120 0.120 19 0 "[ . 1 . 2]" 1
465 1 71 ILE MG 1 86 ILE QG 4.000 . 5.000 2.569 1.956 3.593 . 0 0 "[ . 1 . 2]" 1
466 1 71 ILE MG 1 73 TYR HB3 4.000 . 5.500 3.904 3.289 4.149 . 0 0 "[ . 1 . 2]" 1
467 1 71 ILE MG 1 73 TYR HB2 4.000 . 5.500 5.338 4.681 5.615 0.115 19 0 "[ . 1 . 2]" 1
468 1 71 ILE MG 1 86 ILE HA 4.000 . 5.500 3.040 1.982 4.468 . 0 0 "[ . 1 . 2]" 1
469 1 71 ILE MG 1 73 TYR QD 4.000 . 5.000 4.158 3.234 4.964 . 0 0 "[ . 1 . 2]" 1
470 1 71 ILE MG 1 72 SER H 4.000 . 5.500 2.575 1.977 4.147 . 0 0 "[ . 1 . 2]" 1
471 1 73 TYR HB3 1 84 ILE HB 4.000 . 5.500 5.447 4.951 5.560 0.060 11 0 "[ . 1 . 2]" 1
472 1 53 ALA MB 1 84 ILE MD 4.000 . 5.500 4.511 3.722 5.542 0.042 15 0 "[ . 1 . 2]" 1
473 1 69 ASP HA 1 88 THR MG 4.000 . 5.000 4.541 3.721 5.015 0.015 3 0 "[ . 1 . 2]" 1
474 1 88 THR MG 1 90 PHE QD 4.000 . 5.000 4.189 2.717 5.010 0.010 16 0 "[ . 1 . 2]" 1
475 1 46 MET HA 1 73 TYR QD 4.500 2.800 6.000 3.170 2.607 3.870 0.193 20 0 "[ . 1 . 2]" 1
476 1 46 MET HB2 1 73 TYR QD 4.000 . 5.500 4.435 2.795 4.900 . 0 0 "[ . 1 . 2]" 1
477 1 49 VAL HA 1 73 TYR QD 4.500 2.800 6.000 5.333 5.117 5.404 . 0 0 "[ . 1 . 2]" 1
478 1 49 VAL HB 1 73 TYR QD 4.500 2.800 6.000 3.025 2.685 3.359 0.115 8 0 "[ . 1 . 2]" 1
479 1 49 VAL MG2 1 73 TYR QD 3.000 . 4.000 2.649 2.072 2.977 . 0 0 "[ . 1 . 2]" 1
480 1 50 ILE HA 1 73 TYR QD 4.500 2.800 6.000 4.626 3.988 5.364 . 0 0 "[ . 1 . 2]" 1
481 1 72 SER HA 1 73 TYR QD 4.500 2.800 6.000 3.177 2.696 3.887 0.104 5 0 "[ . 1 . 2]" 1
482 1 73 TYR HB3 1 73 TYR QD 3.000 . 4.000 2.560 2.429 2.685 . 0 0 "[ . 1 . 2]" 1
483 1 73 TYR QD 1 84 ILE QG 4.000 . 5.500 4.303 3.767 4.421 . 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 83
_Distance_constraint_stats_list.Viol_count 408
_Distance_constraint_stats_list.Viol_total 190.695
_Distance_constraint_stats_list.Viol_max 0.125
_Distance_constraint_stats_list.Viol_rms 0.0142
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0234
_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 27 SER 0.807 0.125 12 0 "[ . 1 . 2]"
1 29 GLN 0.695 0.074 5 0 "[ . 1 . 2]"
1 31 LEU 0.146 0.028 3 0 "[ . 1 . 2]"
1 33 LEU 0.679 0.070 12 0 "[ . 1 . 2]"
1 44 LYS 0.045 0.024 9 0 "[ . 1 . 2]"
1 45 ASN 0.210 0.033 17 0 "[ . 1 . 2]"
1 46 MET 0.230 0.075 12 0 "[ . 1 . 2]"
1 47 LYS 0.278 0.050 8 0 "[ . 1 . 2]"
1 48 ASN 0.060 0.024 9 0 "[ . 1 . 2]"
1 49 VAL 0.210 0.033 17 0 "[ . 1 . 2]"
1 50 ILE 0.426 0.075 12 0 "[ . 1 . 2]"
1 51 ASN 0.318 0.050 8 0 "[ . 1 . 2]"
1 52 ASN 0.045 0.018 8 0 "[ . 1 . 2]"
1 53 ALA 0.471 0.063 1 0 "[ . 1 . 2]"
1 54 LYS 0.228 0.024 13 0 "[ . 1 . 2]"
1 55 LYS 0.055 0.023 10 0 "[ . 1 . 2]"
1 56 ASN 0.395 0.040 12 0 "[ . 1 . 2]"
1 57 LEU 1.457 0.099 14 0 "[ . 1 . 2]"
1 58 GLU 0.032 0.024 13 0 "[ . 1 . 2]"
1 59 LYS 0.195 0.047 18 0 "[ . 1 . 2]"
1 60 TYR 0.373 0.040 12 0 "[ . 1 . 2]"
1 61 PHE 0.986 0.099 14 0 "[ . 1 . 2]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 GLU 0.181 0.047 18 0 "[ . 1 . 2]"
1 64 HIS 0.007 0.007 14 0 "[ . 1 . 2]"
1 70 LYS 1.328 0.104 9 0 "[ . 1 . 2]"
1 72 SER 0.336 0.061 15 0 "[ . 1 . 2]"
1 74 ASP 0.383 0.073 5 0 "[ . 1 . 2]"
1 76 SER 0.414 0.090 17 0 "[ . 1 . 2]"
1 81 PHE 0.414 0.090 17 0 "[ . 1 . 2]"
1 82 LEU 0.679 0.070 12 0 "[ . 1 . 2]"
1 83 CYS 0.383 0.073 5 0 "[ . 1 . 2]"
1 84 ILE 0.146 0.028 3 0 "[ . 1 . 2]"
1 85 PHE 0.336 0.061 15 0 "[ . 1 . 2]"
1 86 ILE 0.695 0.074 5 0 "[ . 1 . 2]"
1 87 PRO 1.328 0.104 9 0 "[ . 1 . 2]"
1 88 THR 0.807 0.125 12 0 "[ . 1 . 2]"
1 98 LEU 0.049 0.038 15 0 "[ . 1 . 2]"
1 99 LYS 0.212 0.040 3 0 "[ . 1 . 2]"
1 100 GLN 0.064 0.023 12 0 "[ . 1 . 2]"
1 101 ALA 0.707 0.073 3 0 "[ . 1 . 2]"
1 102 LEU 0.125 0.038 15 0 "[ . 1 . 2]"
1 103 LEU 0.237 0.040 3 0 "[ . 1 . 2]"
1 104 ILE 0.174 0.051 13 0 "[ . 1 . 2]"
1 105 LEU 1.089 0.073 3 0 "[ . 1 . 2]"
1 106 HIS 0.097 0.022 2 0 "[ . 1 . 2]"
1 107 ASN 0.025 0.011 17 0 "[ . 1 . 2]"
1 108 ASP 0.110 0.051 13 0 "[ . 1 . 2]"
1 109 LEU 0.382 0.055 11 0 "[ . 1 . 2]"
1 110 HIS 0.022 0.022 2 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 44 LYS O 1 48 ASN H 1.800 . 2.500 2.143 1.773 2.502 0.002 14 0 "[ . 1 . 2]" 2
2 1 44 LYS O 1 48 ASN N 2.800 2.300 3.200 2.869 2.567 3.224 0.024 9 0 "[ . 1 . 2]" 2
3 1 45 ASN O 1 49 VAL H 1.800 . 2.500 2.276 2.014 2.381 . 0 0 "[ . 1 . 2]" 2
4 1 45 ASN O 1 49 VAL N 2.800 2.300 3.200 3.149 2.919 3.233 0.033 17 0 "[ . 1 . 2]" 2
5 1 46 MET O 1 50 ILE H 1.800 . 2.500 2.226 2.013 2.318 . 0 0 "[ . 1 . 2]" 2
6 1 46 MET O 1 50 ILE N 2.800 2.300 3.200 3.186 2.978 3.275 0.075 12 0 "[ . 1 . 2]" 2
7 1 47 LYS O 1 51 ASN H 1.800 . 2.500 2.359 2.181 2.481 . 0 0 "[ . 1 . 2]" 2
8 1 47 LYS O 1 51 ASN N 2.800 2.300 3.200 3.193 3.047 3.250 0.050 8 0 "[ . 1 . 2]" 2
9 1 48 ASN O 1 52 ASN H 1.800 . 2.500 2.117 1.654 2.336 . 0 0 "[ . 1 . 2]" 2
10 1 48 ASN O 1 52 ASN N 2.800 2.300 3.200 3.042 2.624 3.206 0.006 2 0 "[ . 1 . 2]" 2
11 1 49 VAL O 1 53 ALA H 1.800 . 2.500 1.670 1.621 1.744 . 0 0 "[ . 1 . 2]" 2
12 1 49 VAL O 1 53 ALA N 2.800 2.300 3.200 2.569 2.535 2.660 . 0 0 "[ . 1 . 2]" 2
13 1 50 ILE O 1 54 LYS H 1.800 . 2.500 2.461 2.250 2.516 0.016 6 0 "[ . 1 . 2]" 2
14 1 50 ILE O 1 54 LYS N 2.800 2.300 3.200 3.185 3.003 3.220 0.020 4 0 "[ . 1 . 2]" 2
15 1 51 ASN O 1 55 LYS H 1.800 . 2.500 2.125 1.689 2.357 . 0 0 "[ . 1 . 2]" 2
16 1 51 ASN O 1 55 LYS N 2.800 2.300 3.200 3.036 2.643 3.223 0.023 10 0 "[ . 1 . 2]" 2
17 1 52 ASN O 1 56 ASN H 1.800 . 2.500 1.992 1.609 2.283 . 0 0 "[ . 1 . 2]" 2
18 1 52 ASN O 1 56 ASN N 2.800 2.300 3.200 2.924 2.573 3.218 0.018 8 0 "[ . 1 . 2]" 2
19 1 53 ALA O 1 57 LEU H 1.800 . 2.500 2.284 2.091 2.382 . 0 0 "[ . 1 . 2]" 2
20 1 53 ALA O 1 57 LEU N 2.800 2.300 3.200 3.213 3.065 3.263 0.063 1 0 "[ . 1 . 2]" 2
21 1 54 LYS O 1 58 GLU H 1.800 . 2.500 2.091 1.892 2.269 . 0 0 "[ . 1 . 2]" 2
22 1 54 LYS O 1 58 GLU N 2.800 2.300 3.200 3.059 2.850 3.224 0.024 13 0 "[ . 1 . 2]" 2
23 1 55 LYS O 1 59 LYS H 1.800 . 2.500 2.292 1.899 2.484 . 0 0 "[ . 1 . 2]" 2
24 1 55 LYS O 1 59 LYS N 2.800 2.300 3.200 3.026 2.662 3.209 0.009 18 0 "[ . 1 . 2]" 2
25 1 56 ASN O 1 60 TYR H 1.800 . 2.500 2.428 2.382 2.505 0.005 14 0 "[ . 1 . 2]" 2
26 1 56 ASN O 1 60 TYR N 2.800 2.300 3.200 3.218 3.198 3.240 0.040 12 0 "[ . 1 . 2]" 2
27 1 57 LEU O 1 61 PHE H 1.800 . 2.500 2.322 2.227 2.372 . 0 0 "[ . 1 . 2]" 2
28 1 57 LEU O 1 61 PHE N 2.800 2.300 3.200 3.247 3.162 3.299 0.099 14 0 "[ . 1 . 2]" 2
29 1 58 GLU O 1 62 LYS H 1.800 . 2.500 1.807 1.668 1.956 . 0 0 "[ . 1 . 2]" 2
30 1 58 GLU O 1 62 LYS N 2.800 2.300 3.200 2.629 2.498 2.798 . 0 0 "[ . 1 . 2]" 2
31 1 59 LYS O 1 63 GLU H 1.800 . 2.500 2.366 2.028 2.547 0.047 18 0 "[ . 1 . 2]" 2
32 1 59 LYS O 1 63 GLU N 2.800 2.300 3.200 3.128 2.912 3.212 0.012 18 0 "[ . 1 . 2]" 2
33 1 60 TYR O 1 64 HIS H 1.800 . 2.500 1.925 1.659 2.507 0.007 14 0 "[ . 1 . 2]" 2
34 1 60 TYR O 1 64 HIS N 2.800 2.300 3.200 2.713 2.539 2.996 . 0 0 "[ . 1 . 2]" 2
35 1 98 LEU O 1 102 LEU H 1.800 . 2.500 1.962 1.658 2.268 . 0 0 "[ . 1 . 2]" 2
36 1 98 LEU O 1 102 LEU N 2.800 2.300 3.200 2.906 2.567 3.238 0.038 15 0 "[ . 1 . 2]" 2
37 1 99 LYS O 1 103 LEU H 1.800 . 2.500 2.390 2.114 2.517 0.017 12 0 "[ . 1 . 2]" 2
38 1 99 LYS O 1 103 LEU N 2.800 2.300 3.200 3.145 2.942 3.240 0.040 3 0 "[ . 1 . 2]" 2
39 1 100 GLN O 1 104 ILE H 1.800 . 2.500 2.180 1.712 2.492 . 0 0 "[ . 1 . 2]" 2
40 1 100 GLN O 1 104 ILE N 2.800 2.300 3.200 3.027 2.653 3.223 0.023 12 0 "[ . 1 . 2]" 2
41 1 101 ALA O 1 105 LEU H 1.800 . 2.500 2.299 2.245 2.364 . 0 0 "[ . 1 . 2]" 2
42 1 101 ALA O 1 105 LEU N 2.800 2.300 3.200 3.235 3.216 3.273 0.073 3 0 "[ . 1 . 2]" 2
43 1 102 LEU O 1 106 HIS H 1.800 . 2.500 2.219 1.929 2.360 . 0 0 "[ . 1 . 2]" 2
44 1 102 LEU O 1 106 HIS N 2.800 2.300 3.200 3.091 2.832 3.222 0.022 2 0 "[ . 1 . 2]" 2
45 1 103 LEU O 1 107 ASN H 1.800 . 2.500 2.086 1.728 2.474 . 0 0 "[ . 1 . 2]" 2
46 1 103 LEU O 1 107 ASN N 2.800 2.300 3.200 2.984 2.613 3.211 0.011 17 0 "[ . 1 . 2]" 2
47 1 104 ILE O 1 108 ASP H 1.800 . 2.500 2.271 1.740 2.515 0.015 2 0 "[ . 1 . 2]" 2
48 1 104 ILE O 1 108 ASP N 2.800 2.300 3.200 3.098 2.696 3.251 0.051 13 0 "[ . 1 . 2]" 2
49 1 105 LEU O 1 109 LEU H 1.800 . 2.500 2.365 1.967 2.510 0.010 14 0 "[ . 1 . 2]" 2
50 1 105 LEU O 1 109 LEU N 2.800 2.300 3.200 3.180 2.772 3.255 0.055 11 0 "[ . 1 . 2]" 2
51 1 106 HIS O 1 110 HIS H 1.800 . 2.500 1.937 1.634 2.522 0.022 2 0 "[ . 1 . 2]" 2
52 1 106 HIS O 1 110 HIS N 2.800 2.300 3.200 2.705 2.564 3.138 . 0 0 "[ . 1 . 2]" 2
53 1 33 LEU H 1 82 LEU O 1.800 . 2.500 2.252 1.878 2.507 0.007 1 0 "[ . 1 . 2]" 2
54 1 33 LEU N 1 82 LEU O 2.800 2.300 3.200 3.105 2.640 3.227 0.027 10 0 "[ . 1 . 2]" 2
55 1 33 LEU O 1 82 LEU H 1.800 . 2.500 2.408 2.194 2.533 0.033 17 0 "[ . 1 . 2]" 2
56 1 33 LEU O 1 82 LEU N 2.800 2.300 3.200 3.215 3.138 3.270 0.070 12 0 "[ . 1 . 2]" 2
57 1 31 LEU H 1 84 ILE O 1.800 . 2.500 2.150 1.917 2.511 0.011 12 0 "[ . 1 . 2]" 2
58 1 31 LEU N 1 84 ILE O 2.800 2.300 3.200 2.903 2.564 3.222 0.022 13 0 "[ . 1 . 2]" 2
59 1 31 LEU O 1 84 ILE H 1.800 . 2.500 2.218 1.793 2.527 0.027 8 0 "[ . 1 . 2]" 2
60 1 31 LEU O 1 84 ILE N 2.800 2.300 3.200 3.067 2.607 3.228 0.028 3 0 "[ . 1 . 2]" 2
61 1 29 GLN H 1 86 ILE O 1.800 . 2.500 2.390 1.884 2.531 0.031 11 0 "[ . 1 . 2]" 2
62 1 29 GLN N 1 86 ILE O 2.800 2.300 3.200 3.213 2.840 3.274 0.074 5 0 "[ . 1 . 2]" 2
63 1 29 GLN O 1 86 ILE H 1.800 . 2.500 2.045 1.743 2.386 . 0 0 "[ . 1 . 2]" 2
64 1 29 GLN O 1 86 ILE N 2.800 2.300 3.200 2.744 2.593 3.064 . 0 0 "[ . 1 . 2]" 2
65 1 27 SER H 1 88 THR O 1.800 . 2.500 2.414 1.979 2.555 0.055 5 0 "[ . 1 . 2]" 2
66 1 27 SER N 1 88 THR O 2.800 2.300 3.200 2.996 2.657 3.241 0.041 12 0 "[ . 1 . 2]" 2
67 1 27 SER O 1 88 THR H 1.800 . 2.500 2.351 2.038 2.526 0.026 11 0 "[ . 1 . 2]" 2
68 1 27 SER O 1 88 THR N 2.800 2.300 3.200 3.132 2.751 3.325 0.125 12 0 "[ . 1 . 2]" 2
69 1 76 SER O 1 81 PHE H 1.800 . 2.500 2.297 1.948 2.527 0.027 17 0 "[ . 1 . 2]" 2
70 1 76 SER O 1 81 PHE N 2.800 2.300 3.200 3.080 2.558 3.274 0.074 12 0 "[ . 1 . 2]" 2
71 1 76 SER H 1 81 PHE O 1.800 . 2.500 2.275 1.814 2.590 0.090 17 0 "[ . 1 . 2]" 2
72 1 76 SER N 1 81 PHE O 2.800 2.300 3.200 3.068 2.599 3.227 0.027 15 0 "[ . 1 . 2]" 2
73 1 74 ASP O 1 83 CYS H 1.800 . 2.500 2.331 1.959 2.512 0.012 17 0 "[ . 1 . 2]" 2
74 1 74 ASP O 1 83 CYS N 2.800 2.300 3.200 3.087 2.675 3.273 0.073 5 0 "[ . 1 . 2]" 2
75 1 74 ASP H 1 83 CYS O 1.800 . 2.500 2.246 1.650 2.511 0.011 17 0 "[ . 1 . 2]" 2
76 1 74 ASP N 1 83 CYS O 2.800 2.300 3.200 3.039 2.587 3.219 0.019 3 0 "[ . 1 . 2]" 2
77 1 72 SER O 1 85 PHE H 1.800 . 2.500 2.306 1.833 2.518 0.018 13 0 "[ . 1 . 2]" 2
78 1 72 SER O 1 85 PHE N 2.800 2.300 3.200 3.001 2.564 3.224 0.024 13 0 "[ . 1 . 2]" 2
79 1 72 SER H 1 85 PHE O 1.800 . 2.500 2.407 2.028 2.561 0.061 15 0 "[ . 1 . 2]" 2
80 1 72 SER N 1 85 PHE O 2.800 2.300 3.200 3.021 2.750 3.231 0.031 10 0 "[ . 1 . 2]" 2
81 1 70 LYS O 1 87 PRO N 2.800 2.300 3.200 3.256 3.204 3.304 0.104 9 0 "[ . 1 . 2]" 2
82 1 70 LYS H 1 87 PRO O 1.800 . 2.500 2.376 2.109 2.529 0.029 19 0 "[ . 1 . 2]" 2
83 1 70 LYS N 1 87 PRO O 2.800 2.300 3.200 3.131 2.869 3.269 0.069 13 0 "[ . 1 . 2]" 2
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