NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380163 |
1ibi   |
5065 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ibi
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 539
_Distance_constraint_stats_list.Viol_count 179
_Distance_constraint_stats_list.Viol_total 130.339
_Distance_constraint_stats_list.Viol_max 0.206
_Distance_constraint_stats_list.Viol_rms 0.0103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0485
_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 37 GLU 0.096 0.037 12 0 "[ . 1 .]"
1 38 LYS 2.144 0.206 9 0 "[ . 1 .]"
1 39 CYS 0.013 0.007 11 0 "[ . 1 .]"
1 40 SER 0.000 0.000 . 0 "[ . 1 .]"
1 41 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 42 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 43 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 44 ASP 0.009 0.009 11 0 "[ . 1 .]"
1 45 SER 0.013 0.007 11 0 "[ . 1 .]"
1 46 VAL 0.042 0.012 2 0 "[ . 1 .]"
1 47 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 48 ALA 0.042 0.012 2 0 "[ . 1 .]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 50 GLU 0.042 0.019 4 0 "[ . 1 .]"
1 51 LYS 0.042 0.019 4 0 "[ . 1 .]"
1 52 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 53 ILE 0.017 0.010 1 0 "[ . 1 .]"
1 54 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 55 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 56 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 57 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 58 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 59 TRP 0.017 0.010 1 0 "[ . 1 .]"
1 60 HIS 0.617 0.058 4 0 "[ . 1 .]"
1 61 LYS 0.980 0.076 3 0 "[ . 1 .]"
1 62 ASN 0.372 0.076 3 0 "[ . 1 .]"
1 63 CYS 0.002 0.002 8 0 "[ . 1 .]"
1 64 PHE 0.002 0.002 8 0 "[ . 1 .]"
1 65 ARG 1.133 0.114 8 0 "[ . 1 .]"
1 66 CYS 0.789 0.117 6 0 "[ . 1 .]"
1 67 ALA 0.559 0.058 8 0 "[ . 1 .]"
1 68 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 69 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 70 GLY 1.083 0.114 8 0 "[ . 1 .]"
1 71 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 72 SER 0.183 0.041 14 0 "[ . 1 .]"
1 73 LEU 0.174 0.041 14 0 "[ . 1 .]"
1 74 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 76 THR 0.000 0.000 . 0 "[ . 1 .]"
1 77 THR 0.590 0.086 3 0 "[ . 1 .]"
1 78 LEU 1.269 0.198 11 0 "[ . 1 .]"
1 79 THR 0.000 0.000 . 0 "[ . 1 .]"
1 80 GLU 0.087 0.034 12 0 "[ . 1 .]"
1 81 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 82 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 83 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 84 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 85 ILE 0.087 0.034 12 0 "[ . 1 .]"
1 86 TYR 1.121 0.062 7 0 "[ . 1 .]"
1 87 CYS 1.448 0.137 7 0 "[ . 1 .]"
1 88 LYS 0.003 0.003 5 0 "[ . 1 .]"
1 89 GLY 0.001 0.001 10 0 "[ . 1 .]"
1 90 CYS 1.425 0.137 7 0 "[ . 1 .]"
1 91 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 92 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 93 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 94 ASN 0.000 0.000 . 0 "[ . 1 .]"
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 37 GLU HA 1 38 LYS QB 4.000 . 6.000 4.300 3.770 5.020 . 0 0 "[ . 1 .]" 1
2 1 37 GLU HA 1 38 LYS QG 4.000 . 6.000 4.963 3.746 5.468 . 0 0 "[ . 1 .]" 1
3 1 37 GLU HA 1 38 LYS H 3.000 . 3.300 2.907 2.292 3.303 0.003 9 0 "[ . 1 .]" 1
4 1 37 GLU QB 1 38 LYS H 4.000 . 7.000 2.371 1.763 3.557 0.037 12 0 "[ . 1 .]" 1
5 1 37 GLU QB 1 46 VAL QG 4.000 . 9.400 3.751 3.213 4.870 . 0 0 "[ . 1 .]" 1
6 1 37 GLU HB3 1 37 GLU HG3 3.000 . 3.300 2.961 2.528 3.112 . 0 0 "[ . 1 .]" 1
7 1 37 GLU HB3 1 37 GLU HG2 3.000 . 3.300 2.707 2.494 3.112 . 0 0 "[ . 1 .]" 1
8 1 37 GLU HB2 1 37 GLU HG3 3.000 . 3.300 2.444 2.346 2.516 . 0 0 "[ . 1 .]" 1
9 1 37 GLU HB2 1 37 GLU HG2 3.000 . 3.300 2.944 2.459 3.093 . 0 0 "[ . 1 .]" 1
10 1 38 LYS HA 1 38 LYS HB3 2.500 . 2.700 2.679 2.394 2.898 0.198 1 0 "[ . 1 .]" 1
11 1 38 LYS HA 1 38 LYS HB2 2.500 . 2.700 2.634 2.359 2.906 0.206 9 0 "[ . 1 .]" 1
12 1 38 LYS HA 1 38 LYS QG 3.000 . 4.300 2.564 2.127 3.562 . 0 0 "[ . 1 .]" 1
13 1 38 LYS H 1 38 LYS HA 3.000 . 3.300 2.914 2.825 2.942 . 0 0 "[ . 1 .]" 1
14 1 38 LYS HA 1 39 CYS HB3 4.000 . 5.000 4.654 4.480 4.786 . 0 0 "[ . 1 .]" 1
15 1 38 LYS HA 1 39 CYS HB2 4.000 . 5.000 4.353 4.252 4.457 . 0 0 "[ . 1 .]" 1
16 1 38 LYS HA 1 39 CYS H 2.500 . 2.700 2.253 2.122 2.311 . 0 0 "[ . 1 .]" 1
17 1 38 LYS HA 1 46 VAL QG 3.000 . 5.700 3.314 2.927 3.524 . 0 0 "[ . 1 .]" 1
18 1 38 LYS QB 1 45 SER HA 4.000 . 6.000 3.500 2.238 3.991 . 0 0 "[ . 1 .]" 1
19 1 38 LYS H 1 38 LYS HB3 4.000 . 5.000 3.180 2.703 3.815 . 0 0 "[ . 1 .]" 1
20 1 38 LYS HB3 1 39 CYS H 4.000 . 5.000 3.351 2.270 3.984 . 0 0 "[ . 1 .]" 1
21 1 38 LYS H 1 38 LYS HB2 4.000 . 5.000 2.936 2.317 3.944 . 0 0 "[ . 1 .]" 1
22 1 38 LYS HB2 1 39 CYS H 4.000 . 5.000 3.650 2.464 4.307 . 0 0 "[ . 1 .]" 1
23 1 38 LYS QG 1 43 GLY QA 4.000 . 8.000 4.627 3.018 5.860 . 0 0 "[ . 1 .]" 1
24 1 38 LYS H 1 45 SER HA 4.000 . 6.000 4.948 4.489 5.145 . 0 0 "[ . 1 .]" 1
25 1 39 CYS HA 1 39 CYS HB3 3.000 . 3.300 3.074 3.066 3.086 . 0 0 "[ . 1 .]" 1
26 1 39 CYS HA 1 39 CYS HB2 3.000 . 3.300 2.534 2.480 2.562 . 0 0 "[ . 1 .]" 1
27 1 39 CYS HA 1 40 SER H 2.500 . 2.700 2.195 2.166 2.227 . 0 0 "[ . 1 .]" 1
28 1 39 CYS HA 1 41 ARG QB 4.000 . 6.000 5.144 4.805 5.394 . 0 0 "[ . 1 .]" 1
29 1 39 CYS HA 1 41 ARG H 4.000 . 6.000 3.876 3.685 3.966 . 0 0 "[ . 1 .]" 1
30 1 39 CYS HA 1 46 VAL QG 4.000 . 7.400 3.522 3.006 4.003 . 0 0 "[ . 1 .]" 1
31 1 39 CYS QB 1 40 SER H 4.000 . 6.000 3.833 3.794 3.888 . 0 0 "[ . 1 .]" 1
32 1 39 CYS QB 1 41 ARG QB 4.000 . 7.000 4.512 4.395 4.732 . 0 0 "[ . 1 .]" 1
33 1 39 CYS QB 1 41 ARG H 4.000 . 6.000 3.941 3.841 4.017 . 0 0 "[ . 1 .]" 1
34 1 39 CYS QB 1 43 GLY H 4.000 . 6.000 3.023 2.211 3.949 . 0 0 "[ . 1 .]" 1
35 1 39 CYS QB 1 44 ASP H 4.000 . 7.000 3.029 2.119 4.244 . 0 0 "[ . 1 .]" 1
36 1 39 CYS QB 1 46 VAL HB 4.000 . 6.000 2.818 2.259 3.676 . 0 0 "[ . 1 .]" 1
37 1 39 CYS QB 1 46 VAL QG 3.000 . 6.700 2.743 2.273 3.311 . 0 0 "[ . 1 .]" 1
38 1 39 CYS QB 1 59 TRP HA 4.000 . 7.000 4.448 3.583 4.958 . 0 0 "[ . 1 .]" 1
39 1 39 CYS QB 1 60 HIS H 4.000 . 7.000 4.267 3.760 4.657 . 0 0 "[ . 1 .]" 1
40 1 39 CYS H 1 39 CYS HB3 3.000 . 3.300 2.491 2.367 2.604 . 0 0 "[ . 1 .]" 1
41 1 39 CYS H 1 39 CYS HB2 3.000 . 3.300 2.679 2.481 2.855 . 0 0 "[ . 1 .]" 1
42 1 39 CYS H 1 45 SER HA 3.000 . 3.300 2.775 1.976 3.307 0.007 11 0 "[ . 1 .]" 1
43 1 39 CYS H 1 46 VAL MG1 4.000 . 6.800 3.465 2.870 3.904 . 0 0 "[ . 1 .]" 1
44 1 39 CYS H 1 46 VAL MG2 4.000 . 6.800 5.631 5.254 5.727 . 0 0 "[ . 1 .]" 1
45 1 40 SER HA 1 40 SER HB3 3.000 . 3.300 2.754 2.431 3.089 . 0 0 "[ . 1 .]" 1
46 1 40 SER HA 1 40 SER HB2 3.000 . 3.300 2.646 2.503 3.082 . 0 0 "[ . 1 .]" 1
47 1 40 SER QB 1 41 ARG H 4.000 . 6.000 3.218 2.759 3.877 . 0 0 "[ . 1 .]" 1
48 1 40 SER H 1 40 SER HB3 4.000 . 5.000 2.820 2.516 3.628 . 0 0 "[ . 1 .]" 1
49 1 40 SER HB3 1 41 ARG HA 4.000 . 6.000 4.691 4.009 5.688 . 0 0 "[ . 1 .]" 1
50 1 40 SER H 1 40 SER HB2 4.000 . 5.000 2.839 2.427 3.630 . 0 0 "[ . 1 .]" 1
51 1 40 SER HB2 1 41 ARG HA 4.000 . 6.000 4.923 4.030 5.654 . 0 0 "[ . 1 .]" 1
52 1 40 SER H 1 41 ARG H 4.000 . 5.000 2.559 2.385 2.682 . 0 0 "[ . 1 .]" 1
53 1 41 ARG QB 1 42 CYS H 4.000 . 6.000 2.252 2.100 2.412 . 0 0 "[ . 1 .]" 1
54 1 41 ARG QB 1 59 TRP HE3 4.000 . 6.000 4.257 3.664 4.898 . 0 0 "[ . 1 .]" 1
55 1 41 ARG QB 1 59 TRP HZ3 4.000 . 6.000 3.775 2.859 4.718 . 0 0 "[ . 1 .]" 1
56 1 41 ARG QB 1 63 CYS HB3 3.000 . 4.300 1.987 1.940 2.085 . 0 0 "[ . 1 .]" 1
57 1 41 ARG QB 1 63 CYS HB2 3.000 . 4.300 3.549 3.445 3.682 . 0 0 "[ . 1 .]" 1
58 1 41 ARG HB3 1 41 ARG HG3 3.000 . 3.300 2.563 2.405 3.087 . 0 0 "[ . 1 .]" 1
59 1 41 ARG HB3 1 41 ARG HG2 3.000 . 3.300 2.549 2.317 3.089 . 0 0 "[ . 1 .]" 1
60 1 41 ARG H 1 41 ARG HB3 3.000 . 3.300 2.435 2.264 2.651 . 0 0 "[ . 1 .]" 1
61 1 41 ARG HB2 1 41 ARG HG3 3.000 . 3.300 2.889 2.263 3.104 . 0 0 "[ . 1 .]" 1
62 1 41 ARG HB2 1 41 ARG HG2 3.000 . 3.300 2.551 2.440 3.089 . 0 0 "[ . 1 .]" 1
63 1 41 ARG H 1 41 ARG HB2 3.000 . 3.300 2.577 2.386 2.816 . 0 0 "[ . 1 .]" 1
64 1 41 ARG QD 1 41 ARG HG3 2.500 . 3.700 2.391 2.211 2.457 . 0 0 "[ . 1 .]" 1
65 1 41 ARG QD 1 41 ARG HG2 2.500 . 3.700 2.369 2.186 2.462 . 0 0 "[ . 1 .]" 1
66 1 41 ARG QG 1 42 CYS QB 4.000 . 7.000 3.550 2.788 4.945 . 0 0 "[ . 1 .]" 1
67 1 41 ARG H 1 42 CYS H 3.000 . 3.300 2.677 2.532 2.780 . 0 0 "[ . 1 .]" 1
68 1 41 ARG H 1 43 GLY H 4.000 . 6.000 3.740 3.410 3.940 . 0 0 "[ . 1 .]" 1
69 1 41 ARG H 1 63 CYS QB 4.000 . 7.000 3.422 3.166 3.841 . 0 0 "[ . 1 .]" 1
70 1 42 CYS HA 1 42 CYS HB3 3.000 . 3.300 2.432 2.411 2.479 . 0 0 "[ . 1 .]" 1
71 1 42 CYS HA 1 42 CYS HB2 3.000 . 3.300 2.414 2.329 2.478 . 0 0 "[ . 1 .]" 1
72 1 42 CYS QB 1 43 GLY H 4.000 . 7.000 3.759 3.697 3.860 . 0 0 "[ . 1 .]" 1
73 1 42 CYS QB 1 44 ASP H 4.000 . 6.000 3.730 3.363 4.205 . 0 0 "[ . 1 .]" 1
74 1 42 CYS H 1 42 CYS HB3 4.000 . 5.000 2.747 2.659 2.840 . 0 0 "[ . 1 .]" 1
75 1 42 CYS H 1 42 CYS HB2 4.000 . 5.000 3.661 3.629 3.691 . 0 0 "[ . 1 .]" 1
76 1 42 CYS H 1 43 GLY H 4.000 . 6.000 2.369 2.256 2.467 . 0 0 "[ . 1 .]" 1
77 1 43 GLY H 1 43 GLY QA 2.500 . 3.700 2.169 2.141 2.216 . 0 0 "[ . 1 .]" 1
78 1 43 GLY QA 1 44 ASP HA 4.000 . 6.000 4.064 4.022 4.088 . 0 0 "[ . 1 .]" 1
79 1 43 GLY HA3 1 44 ASP H 4.000 . 6.000 3.327 3.024 3.556 . 0 0 "[ . 1 .]" 1
80 1 43 GLY HA2 1 44 ASP H 4.000 . 6.000 3.290 2.989 3.532 . 0 0 "[ . 1 .]" 1
81 1 43 GLY H 1 44 ASP H 4.000 . 5.000 2.498 2.308 2.749 . 0 0 "[ . 1 .]" 1
82 1 44 ASP HA 1 45 SER H 4.000 . 5.000 2.459 2.313 2.784 . 0 0 "[ . 1 .]" 1
83 1 44 ASP H 1 44 ASP QB 3.000 . 4.300 2.434 2.245 2.486 . 0 0 "[ . 1 .]" 1
84 1 44 ASP QB 1 45 SER H 3.000 . 4.300 2.605 1.954 3.619 . 0 0 "[ . 1 .]" 1
85 1 44 ASP HB3 1 60 HIS HE1 4.000 . 5.000 3.826 1.806 4.739 . 0 0 "[ . 1 .]" 1
86 1 44 ASP HB2 1 60 HIS HE1 4.000 . 5.000 2.848 1.791 4.675 0.009 11 0 "[ . 1 .]" 1
87 1 44 ASP H 1 45 SER HA 4.000 . 6.000 5.196 4.983 5.370 . 0 0 "[ . 1 .]" 1
88 1 44 ASP H 1 60 HIS HE1 4.000 . 6.000 4.153 3.451 4.741 . 0 0 "[ . 1 .]" 1
89 1 45 SER HA 1 46 VAL MG1 4.000 . 6.800 3.889 3.735 4.064 . 0 0 "[ . 1 .]" 1
90 1 45 SER HA 1 46 VAL MG2 4.000 . 6.800 5.475 5.417 5.511 . 0 0 "[ . 1 .]" 1
91 1 45 SER HA 1 46 VAL H 2.500 . 2.700 2.282 2.180 2.539 . 0 0 "[ . 1 .]" 1
92 1 45 SER QB 1 46 VAL H 4.000 . 6.000 3.369 2.371 3.988 . 0 0 "[ . 1 .]" 1
93 1 46 VAL HA 1 46 VAL HB 2.500 . 2.700 2.469 2.393 2.543 . 0 0 "[ . 1 .]" 1
94 1 46 VAL HA 1 46 VAL MG1 3.000 . 4.100 3.260 3.250 3.272 . 0 0 "[ . 1 .]" 1
95 1 46 VAL HA 1 46 VAL MG2 3.000 . 4.100 2.242 2.207 2.292 . 0 0 "[ . 1 .]" 1
96 1 46 VAL HA 1 47 TYR H 3.000 . 3.300 2.191 2.109 2.326 . 0 0 "[ . 1 .]" 1
97 1 46 VAL HA 1 48 ALA H 4.000 . 5.000 4.595 3.533 5.012 0.012 2 0 "[ . 1 .]" 1
98 1 46 VAL H 1 46 VAL HB 4.000 . 6.000 2.989 2.801 3.461 . 0 0 "[ . 1 .]" 1
99 1 46 VAL H 1 46 VAL QG 3.000 . 5.700 2.194 1.958 2.569 . 0 0 "[ . 1 .]" 1
100 1 46 VAL QG 1 47 TYR HA 4.000 . 8.400 3.616 3.320 3.816 . 0 0 "[ . 1 .]" 1
101 1 46 VAL QG 1 49 ALA MB 2.500 . 5.900 2.213 2.020 2.540 . 0 0 "[ . 1 .]" 1
102 1 46 VAL QG 1 50 GLU HB3 4.000 . 8.400 4.591 3.699 5.573 . 0 0 "[ . 1 .]" 1
103 1 46 VAL QG 1 50 GLU HB2 4.000 . 8.400 4.174 3.034 5.276 . 0 0 "[ . 1 .]" 1
104 1 46 VAL QG 1 51 LYS HA 3.000 . 5.700 2.623 2.169 3.071 . 0 0 "[ . 1 .]" 1
105 1 46 VAL QG 1 58 PRO QB 4.000 . 8.400 2.155 1.990 2.781 . 0 0 "[ . 1 .]" 1
106 1 46 VAL QG 1 60 HIS HD2 4.000 . 7.400 2.687 2.143 3.012 . 0 0 "[ . 1 .]" 1
107 1 46 VAL QG 1 60 HIS HE1 3.000 . 5.700 3.707 3.526 4.068 . 0 0 "[ . 1 .]" 1
108 1 46 VAL MG1 1 47 TYR H 4.000 . 5.800 3.897 3.484 4.134 . 0 0 "[ . 1 .]" 1
109 1 46 VAL MG1 1 51 LYS HB3 4.000 . 5.800 4.625 4.174 4.712 . 0 0 "[ . 1 .]" 1
110 1 46 VAL MG1 1 51 LYS HB2 4.000 . 5.800 3.373 2.749 3.693 . 0 0 "[ . 1 .]" 1
111 1 46 VAL MG1 1 51 LYS HD3 4.000 . 6.800 4.049 2.749 4.860 . 0 0 "[ . 1 .]" 1
112 1 46 VAL MG1 1 51 LYS HD2 4.000 . 6.800 3.587 2.399 5.480 . 0 0 "[ . 1 .]" 1
113 1 46 VAL MG1 1 51 LYS QG 4.000 . 6.800 2.734 2.204 3.352 . 0 0 "[ . 1 .]" 1
114 1 46 VAL MG1 1 51 LYS H 4.000 . 6.800 5.230 4.800 5.573 . 0 0 "[ . 1 .]" 1
115 1 46 VAL MG2 1 47 TYR H 4.000 . 5.800 2.496 2.083 2.763 . 0 0 "[ . 1 .]" 1
116 1 46 VAL MG2 1 51 LYS HB3 4.000 . 5.800 3.522 3.396 3.647 . 0 0 "[ . 1 .]" 1
117 1 46 VAL MG2 1 51 LYS HB2 4.000 . 5.800 2.047 1.962 2.189 . 0 0 "[ . 1 .]" 1
118 1 46 VAL MG2 1 51 LYS HD3 4.000 . 6.800 4.238 2.431 5.171 . 0 0 "[ . 1 .]" 1
119 1 46 VAL MG2 1 51 LYS HD2 4.000 . 6.800 3.815 2.325 5.100 . 0 0 "[ . 1 .]" 1
120 1 46 VAL MG2 1 51 LYS QG 4.000 . 6.800 2.932 2.275 3.761 . 0 0 "[ . 1 .]" 1
121 1 46 VAL MG2 1 51 LYS H 4.000 . 6.800 3.313 2.991 3.717 . 0 0 "[ . 1 .]" 1
122 1 47 TYR HA 1 47 TYR HB3 3.000 . 3.300 2.479 2.329 3.099 . 0 0 "[ . 1 .]" 1
123 1 47 TYR HA 1 47 TYR HB2 3.000 . 3.300 2.753 2.520 3.099 . 0 0 "[ . 1 .]" 1
124 1 47 TYR HA 1 47 TYR QD 4.000 . 8.000 3.327 2.576 3.762 . 0 0 "[ . 1 .]" 1
125 1 47 TYR H 1 47 TYR HA 3.000 . 3.300 2.919 2.871 2.948 . 0 0 "[ . 1 .]" 1
126 1 47 TYR HA 1 48 ALA H 4.000 . 6.000 3.519 2.836 3.624 . 0 0 "[ . 1 .]" 1
127 1 47 TYR H 1 47 TYR QD 4.000 . 7.000 2.905 2.188 4.241 . 0 0 "[ . 1 .]" 1
128 1 48 ALA H 1 48 ALA HA 3.000 . 3.300 2.830 2.136 2.945 . 0 0 "[ . 1 .]" 1
129 1 48 ALA HA 1 51 LYS H 4.000 . 6.000 3.627 3.243 4.683 . 0 0 "[ . 1 .]" 1
130 1 49 ALA HA 1 50 GLU H 4.000 . 5.000 3.565 3.507 3.606 . 0 0 "[ . 1 .]" 1
131 1 49 ALA MB 1 50 GLU H 3.000 . 4.100 1.858 1.803 1.924 . 0 0 "[ . 1 .]" 1
132 1 50 GLU HA 1 50 GLU QG 3.000 . 4.300 2.630 2.417 3.130 . 0 0 "[ . 1 .]" 1
133 1 50 GLU H 1 50 GLU HA 3.000 . 3.300 2.942 2.918 2.954 . 0 0 "[ . 1 .]" 1
134 1 50 GLU HA 1 51 LYS H 4.000 . 5.000 2.755 2.367 3.153 . 0 0 "[ . 1 .]" 1
135 1 50 GLU QB 1 51 LYS H 4.000 . 7.000 3.978 3.764 4.130 . 0 0 "[ . 1 .]" 1
136 1 50 GLU QB 1 60 HIS HB3 4.000 . 7.000 2.990 2.359 3.916 . 0 0 "[ . 1 .]" 1
137 1 50 GLU QB 1 60 HIS HB2 4.000 . 7.000 4.488 3.846 5.287 . 0 0 "[ . 1 .]" 1
138 1 50 GLU H 1 50 GLU HB3 4.000 . 6.000 3.398 2.633 3.871 . 0 0 "[ . 1 .]" 1
139 1 50 GLU HB3 1 60 HIS HD2 4.000 . 6.000 3.124 1.857 3.951 . 0 0 "[ . 1 .]" 1
140 1 50 GLU H 1 50 GLU HB2 4.000 . 6.000 2.762 2.504 3.283 . 0 0 "[ . 1 .]" 1
141 1 50 GLU HB2 1 60 HIS HD2 4.000 . 6.000 2.607 1.828 3.786 . 0 0 "[ . 1 .]" 1
142 1 50 GLU H 1 50 GLU QG 4.000 . 6.000 3.580 2.667 4.206 . 0 0 "[ . 1 .]" 1
143 1 50 GLU QG 1 51 LYS H 4.000 . 7.000 4.654 4.050 4.976 . 0 0 "[ . 1 .]" 1
144 1 50 GLU QG 1 61 LYS H 4.000 . 7.000 3.792 2.176 5.479 . 0 0 "[ . 1 .]" 1
145 1 50 GLU HG3 1 60 HIS HD2 4.000 . 6.000 4.068 3.029 5.084 . 0 0 "[ . 1 .]" 1
146 1 50 GLU HG2 1 60 HIS HD2 4.000 . 6.000 4.315 3.613 5.268 . 0 0 "[ . 1 .]" 1
147 1 50 GLU H 1 51 LYS H 3.000 . 3.300 2.924 2.508 3.319 0.019 4 0 "[ . 1 .]" 1
148 1 51 LYS HA 1 51 LYS HB3 3.000 . 3.300 3.045 2.998 3.072 . 0 0 "[ . 1 .]" 1
149 1 51 LYS HA 1 51 LYS HB2 3.000 . 3.300 2.490 2.390 2.566 . 0 0 "[ . 1 .]" 1
150 1 51 LYS HA 1 51 LYS QD 3.000 . 4.300 3.797 3.321 3.994 . 0 0 "[ . 1 .]" 1
151 1 51 LYS H 1 51 LYS HA 3.000 . 3.300 2.859 2.798 2.953 . 0 0 "[ . 1 .]" 1
152 1 51 LYS HA 1 52 VAL QG 3.000 . 5.700 3.379 3.237 3.466 . 0 0 "[ . 1 .]" 1
153 1 51 LYS HA 1 52 VAL H 2.500 . 2.700 2.155 2.116 2.187 . 0 0 "[ . 1 .]" 1
154 1 51 LYS HA 1 60 HIS HA 4.000 . 6.000 3.409 2.661 3.851 . 0 0 "[ . 1 .]" 1
155 1 51 LYS QB 1 51 LYS QE 3.000 . 5.300 3.292 2.171 3.758 . 0 0 "[ . 1 .]" 1
156 1 51 LYS H 1 51 LYS QB 3.000 . 4.300 2.289 2.183 2.447 . 0 0 "[ . 1 .]" 1
157 1 51 LYS QB 1 52 VAL H 4.000 . 7.000 3.731 3.675 3.776 . 0 0 "[ . 1 .]" 1
158 1 51 LYS HB3 1 52 VAL QG 4.000 . 7.400 4.667 4.506 4.839 . 0 0 "[ . 1 .]" 1
159 1 51 LYS HB3 1 59 TRP H 4.000 . 6.000 5.497 5.140 5.941 . 0 0 "[ . 1 .]" 1
160 1 51 LYS HB2 1 52 VAL QG 4.000 . 7.400 5.054 4.941 5.140 . 0 0 "[ . 1 .]" 1
161 1 51 LYS HB2 1 59 TRP H 4.000 . 6.000 4.994 4.560 5.625 . 0 0 "[ . 1 .]" 1
162 1 51 LYS QD 1 51 LYS HE3 2.500 . 3.700 2.395 2.221 2.456 . 0 0 "[ . 1 .]" 1
163 1 51 LYS QD 1 51 LYS HE2 2.500 . 3.700 2.353 2.196 2.454 . 0 0 "[ . 1 .]" 1
164 1 51 LYS QD 1 59 TRP H 4.000 . 7.000 4.183 3.174 5.444 . 0 0 "[ . 1 .]" 1
165 1 51 LYS HD3 1 51 LYS QG 2.500 . 3.700 2.324 2.111 2.491 . 0 0 "[ . 1 .]" 1
166 1 51 LYS HD2 1 51 LYS QG 2.500 . 3.700 2.377 2.149 2.510 . 0 0 "[ . 1 .]" 1
167 1 51 LYS QE 1 51 LYS QG 3.000 . 5.300 2.325 2.190 2.471 . 0 0 "[ . 1 .]" 1
168 1 51 LYS HE3 1 53 ILE MD 4.000 . 6.800 4.047 2.555 5.555 . 0 0 "[ . 1 .]" 1
169 1 51 LYS HE2 1 53 ILE MD 4.000 . 6.800 3.133 2.274 4.394 . 0 0 "[ . 1 .]" 1
170 1 51 LYS H 1 51 LYS QG 4.000 . 7.000 4.001 3.928 4.182 . 0 0 "[ . 1 .]" 1
171 1 51 LYS QG 1 52 VAL HA 4.000 . 6.000 3.884 3.254 4.779 . 0 0 "[ . 1 .]" 1
172 1 51 LYS QG 1 52 VAL QG 4.000 . 9.400 4.002 3.803 4.421 . 0 0 "[ . 1 .]" 1
173 1 51 LYS QG 1 52 VAL H 4.000 . 6.000 2.691 2.329 3.040 . 0 0 "[ . 1 .]" 1
174 1 51 LYS QG 1 53 ILE MD 4.000 . 7.800 3.647 2.488 5.038 . 0 0 "[ . 1 .]" 1
175 1 51 LYS QG 1 59 TRP H 4.000 . 7.000 2.711 2.130 3.306 . 0 0 "[ . 1 .]" 1
176 1 51 LYS H 1 52 VAL QG 4.000 . 8.400 4.233 3.896 4.505 . 0 0 "[ . 1 .]" 1
177 1 52 VAL HA 1 52 VAL HB 3.000 . 3.300 2.540 2.507 2.581 . 0 0 "[ . 1 .]" 1
178 1 52 VAL HA 1 52 VAL QG 3.000 . 5.700 2.253 2.226 2.317 . 0 0 "[ . 1 .]" 1
179 1 52 VAL H 1 52 VAL HA 3.000 . 3.300 2.896 2.870 2.922 . 0 0 "[ . 1 .]" 1
180 1 52 VAL HA 1 53 ILE MD 4.000 . 6.800 4.326 2.886 4.981 . 0 0 "[ . 1 .]" 1
181 1 52 VAL HA 1 53 ILE H 2.500 . 2.700 2.389 2.324 2.447 . 0 0 "[ . 1 .]" 1
182 1 52 VAL HA 1 59 TRP H 4.000 . 6.000 5.133 4.922 5.515 . 0 0 "[ . 1 .]" 1
183 1 52 VAL H 1 52 VAL HB 4.000 . 5.000 3.823 3.773 3.905 . 0 0 "[ . 1 .]" 1
184 1 52 VAL HB 1 53 ILE H 4.000 . 6.000 2.588 2.508 2.810 . 0 0 "[ . 1 .]" 1
185 1 52 VAL HB 1 59 TRP QB 4.000 . 7.000 4.528 4.335 4.690 . 0 0 "[ . 1 .]" 1
186 1 52 VAL QG 1 53 ILE HB 4.000 . 8.400 5.044 4.961 5.163 . 0 0 "[ . 1 .]" 1
187 1 52 VAL QG 1 59 TRP HB3 3.000 . 5.700 3.364 3.128 3.481 . 0 0 "[ . 1 .]" 1
188 1 52 VAL QG 1 59 TRP HB2 3.000 . 5.700 2.231 2.144 2.399 . 0 0 "[ . 1 .]" 1
189 1 52 VAL QG 1 59 TRP H 4.000 . 7.400 3.588 3.294 3.887 . 0 0 "[ . 1 .]" 1
190 1 52 VAL QG 1 60 HIS H 4.000 . 8.400 4.391 4.095 4.585 . 0 0 "[ . 1 .]" 1
191 1 52 VAL QG 1 61 LYS H 4.000 . 8.400 3.300 2.858 3.689 . 0 0 "[ . 1 .]" 1
192 1 52 VAL QG 1 62 ASN H 4.000 . 8.400 4.863 4.468 5.223 . 0 0 "[ . 1 .]" 1
193 1 52 VAL H 1 52 VAL MG1 4.000 . 5.800 3.278 3.080 3.384 . 0 0 "[ . 1 .]" 1
194 1 52 VAL MG1 1 53 ILE H 4.000 . 5.800 3.658 3.576 3.726 . 0 0 "[ . 1 .]" 1
195 1 52 VAL MG1 1 61 LYS HA 4.000 . 5.800 4.342 3.797 4.714 . 0 0 "[ . 1 .]" 1
196 1 52 VAL MG1 1 61 LYS QB 4.000 . 7.800 3.434 2.329 4.389 . 0 0 "[ . 1 .]" 1
197 1 52 VAL H 1 52 VAL MG2 4.000 . 5.800 2.319 2.187 2.470 . 0 0 "[ . 1 .]" 1
198 1 52 VAL MG2 1 53 ILE H 4.000 . 5.800 3.712 3.600 3.905 . 0 0 "[ . 1 .]" 1
199 1 52 VAL MG2 1 61 LYS HA 4.000 . 5.800 2.696 2.293 3.255 . 0 0 "[ . 1 .]" 1
200 1 52 VAL MG2 1 61 LYS QB 4.000 . 7.800 3.042 2.344 3.940 . 0 0 "[ . 1 .]" 1
201 1 53 ILE HA 1 53 ILE MD 4.000 . 5.800 3.002 2.167 3.884 . 0 0 "[ . 1 .]" 1
202 1 53 ILE HA 1 53 ILE HG13 4.000 . 6.000 3.331 2.400 3.837 . 0 0 "[ . 1 .]" 1
203 1 53 ILE HA 1 53 ILE HG12 4.000 . 6.000 2.982 2.496 3.647 . 0 0 "[ . 1 .]" 1
204 1 53 ILE HA 1 53 ILE MG 3.000 . 4.100 2.404 2.365 2.488 . 0 0 "[ . 1 .]" 1
205 1 53 ILE HA 1 54 GLY H 2.500 . 2.700 2.205 2.173 2.223 . 0 0 "[ . 1 .]" 1
206 1 53 ILE HA 1 59 TRP HD1 4.000 . 5.000 3.001 2.311 3.448 . 0 0 "[ . 1 .]" 1
207 1 53 ILE HA 1 59 TRP HE1 4.000 . 5.000 4.729 4.104 5.010 0.010 1 0 "[ . 1 .]" 1
208 1 53 ILE HB 1 53 ILE MD 3.000 . 4.100 2.855 2.365 3.324 . 0 0 "[ . 1 .]" 1
209 1 53 ILE HB 1 53 ILE HG13 3.000 . 3.300 2.555 2.438 3.089 . 0 0 "[ . 1 .]" 1
210 1 53 ILE HB 1 53 ILE HG12 3.000 . 3.300 2.730 2.454 3.089 . 0 0 "[ . 1 .]" 1
211 1 53 ILE H 1 53 ILE HB 3.000 . 3.300 2.538 2.446 2.643 . 0 0 "[ . 1 .]" 1
212 1 53 ILE MD 1 53 ILE MG 3.000 . 4.900 2.261 2.052 3.294 . 0 0 "[ . 1 .]" 1
213 1 53 ILE H 1 53 ILE MD 4.000 . 5.800 3.704 2.616 4.210 . 0 0 "[ . 1 .]" 1
214 1 53 ILE MD 1 54 GLY H 4.000 . 6.800 4.475 3.681 5.105 . 0 0 "[ . 1 .]" 1
215 1 53 ILE HG13 1 53 ILE MG 3.000 . 4.100 2.771 2.362 3.301 . 0 0 "[ . 1 .]" 1
216 1 53 ILE H 1 53 ILE HG13 4.000 . 5.000 3.555 2.636 4.146 . 0 0 "[ . 1 .]" 1
217 1 53 ILE HG12 1 53 ILE MG 3.000 . 4.100 2.820 2.170 3.290 . 0 0 "[ . 1 .]" 1
218 1 53 ILE H 1 53 ILE HG12 4.000 . 5.000 3.447 2.730 4.412 . 0 0 "[ . 1 .]" 1
219 1 53 ILE H 1 53 ILE MG 4.000 . 6.800 3.816 3.740 3.849 . 0 0 "[ . 1 .]" 1
220 1 53 ILE MG 1 54 GLY H 3.000 . 4.100 2.526 2.502 2.537 . 0 0 "[ . 1 .]" 1
221 1 53 ILE MG 1 55 ALA MB 4.000 . 6.600 4.184 3.948 4.457 . 0 0 "[ . 1 .]" 1
222 1 53 ILE MG 1 56 GLY HA3 4.000 . 5.800 3.628 3.528 3.683 . 0 0 "[ . 1 .]" 1
223 1 53 ILE MG 1 56 GLY HA2 4.000 . 5.800 2.217 2.102 2.374 . 0 0 "[ . 1 .]" 1
224 1 54 GLY H 1 59 TRP HD1 4.000 . 5.000 2.236 1.966 2.467 . 0 0 "[ . 1 .]" 1
225 1 54 GLY H 1 59 TRP HE1 4.000 . 5.000 3.087 2.486 3.388 . 0 0 "[ . 1 .]" 1
226 1 55 ALA HA 1 56 GLY H 4.000 . 6.000 3.643 3.593 3.674 . 0 0 "[ . 1 .]" 1
227 1 55 ALA MB 1 80 GLU HA 4.000 . 6.800 3.325 2.786 4.085 . 0 0 "[ . 1 .]" 1
228 1 55 ALA MB 1 80 GLU QB 3.000 . 5.100 2.580 2.082 3.191 . 0 0 "[ . 1 .]" 1
229 1 55 ALA MB 1 84 GLU H 4.000 . 6.800 2.909 2.234 3.437 . 0 0 "[ . 1 .]" 1
230 1 57 LYS H 1 59 TRP HE1 4.000 . 6.000 3.466 2.865 3.901 . 0 0 "[ . 1 .]" 1
231 1 58 PRO HA 1 58 PRO HB3 3.000 . 3.300 2.401 2.313 2.455 . 0 0 "[ . 1 .]" 1
232 1 58 PRO HA 1 58 PRO HG3 4.000 . 5.000 3.436 2.734 4.188 . 0 0 "[ . 1 .]" 1
233 1 58 PRO HA 1 58 PRO HG2 4.000 . 5.000 3.899 3.855 3.972 . 0 0 "[ . 1 .]" 1
234 1 58 PRO HA 1 59 TRP HD1 4.000 . 6.000 4.633 4.374 5.025 . 0 0 "[ . 1 .]" 1
235 1 58 PRO HA 1 59 TRP H 2.500 . 2.700 2.248 2.180 2.284 . 0 0 "[ . 1 .]" 1
236 1 58 PRO QB 1 59 TRP H 4.000 . 7.000 3.185 3.089 3.406 . 0 0 "[ . 1 .]" 1
237 1 59 TRP HA 1 59 TRP HE3 4.000 . 5.000 2.370 2.206 2.552 . 0 0 "[ . 1 .]" 1
238 1 59 TRP HA 1 60 HIS H 3.000 . 3.300 2.276 2.228 2.379 . 0 0 "[ . 1 .]" 1
239 1 59 TRP HA 1 63 CYS QB 3.000 . 4.300 3.608 3.306 3.824 . 0 0 "[ . 1 .]" 1
240 1 59 TRP QB 1 59 TRP HE3 3.000 . 4.300 2.808 2.664 2.953 . 0 0 "[ . 1 .]" 1
241 1 59 TRP QB 1 63 CYS H 4.000 . 6.000 4.380 3.883 4.869 . 0 0 "[ . 1 .]" 1
242 1 59 TRP QB 1 64 PHE H 4.000 . 6.000 4.532 4.221 4.887 . 0 0 "[ . 1 .]" 1
243 1 59 TRP HB3 1 60 HIS H 4.000 . 5.000 2.987 2.908 3.056 . 0 0 "[ . 1 .]" 1
244 1 59 TRP HB3 1 85 ILE MD 4.000 . 6.800 4.659 4.241 5.161 . 0 0 "[ . 1 .]" 1
245 1 59 TRP HB2 1 60 HIS H 4.000 . 5.000 3.993 3.925 4.052 . 0 0 "[ . 1 .]" 1
246 1 59 TRP HB2 1 85 ILE MD 4.000 . 6.800 5.035 4.550 5.458 . 0 0 "[ . 1 .]" 1
247 1 59 TRP H 1 59 TRP HD1 4.000 . 5.000 4.170 3.984 4.346 . 0 0 "[ . 1 .]" 1
248 1 59 TRP HE3 1 63 CYS QB 4.000 . 6.000 3.331 2.918 3.971 . 0 0 "[ . 1 .]" 1
249 1 59 TRP HH2 1 59 TRP HZ3 2.500 . 2.700 2.477 2.469 2.486 . 0 0 "[ . 1 .]" 1
250 1 59 TRP HH2 1 85 ILE QG 4.000 . 6.000 3.768 3.534 4.144 . 0 0 "[ . 1 .]" 1
251 1 59 TRP HH2 1 85 ILE MG 4.000 . 6.800 5.552 5.474 5.595 . 0 0 "[ . 1 .]" 1
252 1 59 TRP H 1 63 CYS QB 4.000 . 7.000 5.892 5.634 6.105 . 0 0 "[ . 1 .]" 1
253 1 59 TRP HZ2 1 85 ILE QG 4.000 . 7.000 2.257 2.113 2.447 . 0 0 "[ . 1 .]" 1
254 1 59 TRP HZ2 1 85 ILE MG 4.000 . 6.800 3.608 3.446 3.910 . 0 0 "[ . 1 .]" 1
255 1 60 HIS QB 1 61 LYS H 4.000 . 6.000 2.510 2.474 2.560 . 0 0 "[ . 1 .]" 1
256 1 60 HIS QB 1 63 CYS QB 3.000 . 5.300 2.190 2.074 2.425 . 0 0 "[ . 1 .]" 1
257 1 60 HIS QB 1 63 CYS H 4.000 . 6.000 2.587 2.235 3.963 . 0 0 "[ . 1 .]" 1
258 1 60 HIS H 1 60 HIS HB3 4.000 . 5.000 3.728 3.685 3.752 . 0 0 "[ . 1 .]" 1
259 1 60 HIS H 1 60 HIS HB2 4.000 . 5.000 2.603 2.496 2.684 . 0 0 "[ . 1 .]" 1
260 1 60 HIS H 1 61 LYS HA 4.000 . 5.000 5.041 5.020 5.058 0.058 4 0 "[ . 1 .]" 1
261 1 60 HIS H 1 63 CYS QB 4.000 . 5.300 2.057 1.845 2.260 . 0 0 "[ . 1 .]" 1
262 1 61 LYS HA 1 61 LYS HB3 3.000 . 3.300 2.520 2.340 3.067 . 0 0 "[ . 1 .]" 1
263 1 61 LYS HA 1 61 LYS HB2 3.000 . 3.300 2.727 2.433 3.086 . 0 0 "[ . 1 .]" 1
264 1 61 LYS HA 1 61 LYS QG 3.000 . 4.300 2.969 2.343 3.575 . 0 0 "[ . 1 .]" 1
265 1 61 LYS HA 1 62 ASN HA 4.000 . 5.000 4.582 4.366 4.690 . 0 0 "[ . 1 .]" 1
266 1 61 LYS HA 1 62 ASN H 3.000 . 3.300 3.325 3.300 3.376 0.076 3 0 "[ . 1 .]" 1
267 1 61 LYS HA 1 63 CYS H 4.000 . 5.000 3.954 3.761 4.215 . 0 0 "[ . 1 .]" 1
268 1 61 LYS H 1 61 LYS QB 3.000 . 4.300 2.481 2.165 2.617 . 0 0 "[ . 1 .]" 1
269 1 61 LYS QE 1 61 LYS QG 3.000 . 5.300 2.402 2.197 2.959 . 0 0 "[ . 1 .]" 1
270 1 61 LYS H 1 61 LYS QG 4.000 . 7.000 2.291 1.886 3.933 . 0 0 "[ . 1 .]" 1
271 1 62 ASN HA 1 64 PHE H 4.000 . 6.000 3.984 3.690 4.301 . 0 0 "[ . 1 .]" 1
272 1 63 CYS HA 1 63 CYS HB3 3.000 . 3.300 2.553 2.510 2.661 . 0 0 "[ . 1 .]" 1
273 1 63 CYS HA 1 63 CYS HB2 3.000 . 3.300 3.069 3.057 3.078 . 0 0 "[ . 1 .]" 1
274 1 63 CYS HA 1 64 PHE H 3.000 . 3.300 3.048 2.981 3.117 . 0 0 "[ . 1 .]" 1
275 1 63 CYS H 1 63 CYS QB 3.000 . 4.300 2.376 2.223 2.697 . 0 0 "[ . 1 .]" 1
276 1 63 CYS QB 1 64 PHE H 4.000 . 6.000 3.914 3.866 3.945 . 0 0 "[ . 1 .]" 1
277 1 63 CYS H 1 64 PHE QB 4.000 . 7.000 4.753 3.959 5.206 . 0 0 "[ . 1 .]" 1
278 1 63 CYS H 1 64 PHE H 3.000 . 3.300 3.141 2.206 3.302 0.002 8 0 "[ . 1 .]" 1
279 1 64 PHE HA 1 64 PHE QD 4.000 . 7.000 2.798 2.391 3.039 . 0 0 "[ . 1 .]" 1
280 1 64 PHE HA 1 65 ARG HA 4.000 . 5.000 4.454 4.399 4.508 . 0 0 "[ . 1 .]" 1
281 1 64 PHE HA 1 65 ARG QB 4.000 . 6.000 4.491 4.188 4.826 . 0 0 "[ . 1 .]" 1
282 1 64 PHE HA 1 65 ARG H 3.000 . 3.300 2.326 2.194 2.424 . 0 0 "[ . 1 .]" 1
283 1 64 PHE HA 1 73 LEU QD 4.000 . 8.400 4.976 4.591 5.806 . 0 0 "[ . 1 .]" 1
284 1 64 PHE HA 1 85 ILE MD 4.000 . 6.800 3.208 2.740 3.701 . 0 0 "[ . 1 .]" 1
285 1 64 PHE H 1 64 PHE QB 3.000 . 4.300 2.288 2.194 2.394 . 0 0 "[ . 1 .]" 1
286 1 64 PHE QB 1 65 ARG H 4.000 . 7.000 3.869 3.662 4.156 . 0 0 "[ . 1 .]" 1
287 1 64 PHE H 1 64 PHE QD 4.000 . 8.000 3.132 2.517 4.131 . 0 0 "[ . 1 .]" 1
288 1 64 PHE QD 1 65 ARG H 4.000 . 8.000 4.568 4.039 4.912 . 0 0 "[ . 1 .]" 1
289 1 64 PHE QD 1 73 LEU HB3 4.000 . 8.000 5.025 3.297 6.256 . 0 0 "[ . 1 .]" 1
290 1 64 PHE QD 1 73 LEU HB2 4.000 . 8.000 3.963 2.184 5.074 . 0 0 "[ . 1 .]" 1
291 1 64 PHE QD 1 73 LEU QD 4.000 . 10.400 4.054 2.899 4.927 . 0 0 "[ . 1 .]" 1
292 1 64 PHE QD 1 78 LEU QD 3.000 . 7.700 2.820 2.141 4.243 . 0 0 "[ . 1 .]" 1
293 1 64 PHE QD 1 85 ILE MD 4.000 . 7.800 2.340 2.090 2.841 . 0 0 "[ . 1 .]" 1
294 1 64 PHE QD 1 85 ILE MG 4.000 . 7.800 3.841 2.961 4.835 . 0 0 "[ . 1 .]" 1
295 1 64 PHE QE 1 78 LEU QD 4.000 . 9.400 3.679 2.080 5.114 . 0 0 "[ . 1 .]" 1
296 1 64 PHE H 1 65 ARG QG 4.000 . 7.000 5.670 4.383 6.313 . 0 0 "[ . 1 .]" 1
297 1 64 PHE H 1 65 ARG H 4.000 . 5.000 4.158 3.893 4.369 . 0 0 "[ . 1 .]" 1
298 1 64 PHE H 1 85 ILE MD 4.000 . 6.800 5.208 4.748 5.657 . 0 0 "[ . 1 .]" 1
299 1 65 ARG HA 1 65 ARG HB3 3.000 . 3.300 2.807 2.346 3.074 . 0 0 "[ . 1 .]" 1
300 1 65 ARG HA 1 65 ARG HB2 3.000 . 3.300 2.751 2.456 3.073 . 0 0 "[ . 1 .]" 1
301 1 65 ARG HA 1 65 ARG HG3 3.000 . 3.300 2.802 2.407 3.326 0.026 10 0 "[ . 1 .]" 1
302 1 65 ARG HA 1 65 ARG HG2 3.000 . 3.300 2.746 2.414 3.108 . 0 0 "[ . 1 .]" 1
303 1 65 ARG HA 1 66 CYS H 3.000 . 3.300 2.237 2.054 2.425 . 0 0 "[ . 1 .]" 1
304 1 65 ARG QB 1 65 ARG QD 3.000 . 5.300 2.265 2.124 2.413 . 0 0 "[ . 1 .]" 1
305 1 65 ARG QB 1 70 GLY HA2 4.000 . 7.000 3.791 2.899 4.431 . 0 0 "[ . 1 .]" 1
306 1 65 ARG HB3 1 66 CYS H 4.000 . 6.000 3.328 2.145 4.185 . 0 0 "[ . 1 .]" 1
307 1 65 ARG HB3 1 70 GLY QA 4.000 . 7.000 3.934 2.892 4.712 . 0 0 "[ . 1 .]" 1
308 1 65 ARG HB2 1 66 CYS H 4.000 . 6.000 3.916 3.149 4.387 . 0 0 "[ . 1 .]" 1
309 1 65 ARG HB2 1 70 GLY HA3 4.000 . 6.000 6.072 6.019 6.114 0.114 8 0 "[ . 1 .]" 1
310 1 65 ARG QD 1 72 SER HA 4.000 . 6.000 5.031 4.416 5.424 . 0 0 "[ . 1 .]" 1
311 1 65 ARG H 1 65 ARG QG 4.000 . 7.000 3.413 2.198 4.043 . 0 0 "[ . 1 .]" 1
312 1 65 ARG QG 1 70 GLY QA 4.000 . 7.000 3.118 1.974 5.195 . 0 0 "[ . 1 .]" 1
313 1 65 ARG HG3 1 72 SER HA 4.000 . 5.000 3.692 2.900 4.592 . 0 0 "[ . 1 .]" 1
314 1 65 ARG HG2 1 72 SER HA 4.000 . 5.000 3.804 2.300 5.009 0.009 1 0 "[ . 1 .]" 1
315 1 65 ARG H 1 85 ILE MD 4.000 . 6.800 3.331 2.883 3.743 . 0 0 "[ . 1 .]" 1
316 1 66 CYS HA 1 67 ALA H 4.000 . 6.000 2.325 2.284 2.375 . 0 0 "[ . 1 .]" 1
317 1 66 CYS HA 1 73 LEU QD 3.000 . 5.700 3.600 2.843 3.915 . 0 0 "[ . 1 .]" 1
318 1 66 CYS HA 1 86 TYR HA 3.000 . 3.300 3.337 3.303 3.362 0.062 7 0 "[ . 1 .]" 1
319 1 66 CYS HA 1 87 CYS H 4.000 . 6.000 4.346 4.109 4.518 . 0 0 "[ . 1 .]" 1
320 1 66 CYS QB 1 71 LYS H 3.000 . 4.300 2.414 2.066 3.846 . 0 0 "[ . 1 .]" 1
321 1 66 CYS H 1 66 CYS HB3 3.000 . 3.300 2.317 2.162 2.408 . 0 0 "[ . 1 .]" 1
322 1 66 CYS H 1 66 CYS HB2 3.000 . 3.300 2.635 2.388 3.417 0.117 6 0 "[ . 1 .]" 1
323 1 66 CYS H 1 72 SER HA 4.000 . 6.000 3.698 3.397 4.066 . 0 0 "[ . 1 .]" 1
324 1 66 CYS H 1 73 LEU MD1 4.000 . 6.800 3.680 2.901 4.301 . 0 0 "[ . 1 .]" 1
325 1 66 CYS H 1 73 LEU MD2 4.000 . 6.800 4.866 4.294 5.321 . 0 0 "[ . 1 .]" 1
326 1 66 CYS H 1 73 LEU HG 4.000 . 6.000 3.949 3.407 4.556 . 0 0 "[ . 1 .]" 1
327 1 66 CYS H 1 73 LEU H 4.000 . 6.000 4.829 4.319 5.153 . 0 0 "[ . 1 .]" 1
328 1 67 ALA H 1 67 ALA HA 3.000 . 3.300 2.903 2.852 2.930 . 0 0 "[ . 1 .]" 1
329 1 67 ALA HA 1 68 LYS H 4.000 . 6.000 3.473 3.386 3.544 . 0 0 "[ . 1 .]" 1
330 1 67 ALA HA 1 70 GLY H 4.000 . 6.000 4.615 4.408 5.064 . 0 0 "[ . 1 .]" 1
331 1 67 ALA H 1 67 ALA MB 3.000 . 4.100 2.299 2.226 2.343 . 0 0 "[ . 1 .]" 1
332 1 67 ALA MB 1 68 LYS H 4.000 . 5.800 3.136 2.928 3.446 . 0 0 "[ . 1 .]" 1
333 1 67 ALA MB 1 70 GLY H 4.000 . 6.800 5.391 5.241 5.587 . 0 0 "[ . 1 .]" 1
334 1 67 ALA MB 1 84 GLU HG3 4.000 . 5.800 3.762 2.426 4.441 . 0 0 "[ . 1 .]" 1
335 1 67 ALA MB 1 84 GLU HG2 4.000 . 5.800 3.319 2.106 4.216 . 0 0 "[ . 1 .]" 1
336 1 67 ALA MB 1 85 ILE H 3.000 . 4.100 2.996 2.083 3.303 . 0 0 "[ . 1 .]" 1
337 1 67 ALA MB 1 86 TYR QD 3.000 . 6.100 2.649 2.298 3.523 . 0 0 "[ . 1 .]" 1
338 1 67 ALA MB 1 86 TYR QE 4.000 . 8.800 2.359 2.179 3.184 . 0 0 "[ . 1 .]" 1
339 1 67 ALA H 1 70 GLY H 4.000 . 6.000 4.585 4.425 5.160 . 0 0 "[ . 1 .]" 1
340 1 67 ALA H 1 73 LEU QD 4.000 . 8.400 5.354 4.597 5.639 . 0 0 "[ . 1 .]" 1
341 1 67 ALA H 1 86 TYR HA 2.500 . 2.700 2.737 2.717 2.758 0.058 8 0 "[ . 1 .]" 1
342 1 68 LYS HA 1 68 LYS HB3 3.000 . 3.300 2.941 2.591 3.087 . 0 0 "[ . 1 .]" 1
343 1 68 LYS HA 1 68 LYS HB2 3.000 . 3.300 2.669 2.442 3.062 . 0 0 "[ . 1 .]" 1
344 1 68 LYS HA 1 69 CYS HA 4.000 . 5.000 4.502 4.451 4.543 . 0 0 "[ . 1 .]" 1
345 1 68 LYS HA 1 69 CYS H 4.000 . 5.000 3.655 3.631 3.673 . 0 0 "[ . 1 .]" 1
346 1 68 LYS H 1 68 LYS QB 3.000 . 4.300 2.283 2.173 2.354 . 0 0 "[ . 1 .]" 1
347 1 68 LYS QB 1 69 CYS HA 4.000 . 6.000 3.997 3.543 4.314 . 0 0 "[ . 1 .]" 1
348 1 68 LYS HB3 1 69 CYS H 4.000 . 5.000 2.411 2.086 3.178 . 0 0 "[ . 1 .]" 1
349 1 68 LYS HB2 1 69 CYS H 4.000 . 5.000 3.235 2.144 3.764 . 0 0 "[ . 1 .]" 1
350 1 68 LYS H 1 68 LYS QG 4.000 . 7.000 3.738 2.973 4.094 . 0 0 "[ . 1 .]" 1
351 1 68 LYS QG 1 69 CYS H 4.000 . 7.000 3.767 3.012 4.256 . 0 0 "[ . 1 .]" 1
352 1 68 LYS H 1 69 CYS H 3.000 . 3.300 2.573 2.496 2.689 . 0 0 "[ . 1 .]" 1
353 1 69 CYS HA 1 69 CYS HB3 2.500 . 2.700 2.467 2.422 2.496 . 0 0 "[ . 1 .]" 1
354 1 69 CYS HA 1 69 CYS HB2 2.500 . 2.700 2.316 2.279 2.352 . 0 0 "[ . 1 .]" 1
355 1 69 CYS HA 1 70 GLY H 4.000 . 6.000 3.514 3.377 3.568 . 0 0 "[ . 1 .]" 1
356 1 69 CYS QB 1 71 LYS H 4.000 . 7.000 3.953 3.830 4.101 . 0 0 "[ . 1 .]" 1
357 1 69 CYS H 1 69 CYS HB3 4.000 . 5.000 2.689 2.592 2.790 . 0 0 "[ . 1 .]" 1
358 1 69 CYS HB3 1 70 GLY H 4.000 . 5.000 4.286 4.164 4.397 . 0 0 "[ . 1 .]" 1
359 1 69 CYS H 1 69 CYS HB2 4.000 . 5.000 3.684 3.631 3.736 . 0 0 "[ . 1 .]" 1
360 1 69 CYS HB2 1 70 GLY H 4.000 . 5.000 4.336 4.221 4.459 . 0 0 "[ . 1 .]" 1
361 1 69 CYS H 1 70 GLY H 3.000 . 3.300 2.379 2.222 2.448 . 0 0 "[ . 1 .]" 1
362 1 70 GLY QA 1 71 LYS H 4.000 . 6.000 2.952 2.930 2.993 . 0 0 "[ . 1 .]" 1
363 1 70 GLY H 1 70 GLY HA3 3.000 . 3.300 2.893 2.862 2.933 . 0 0 "[ . 1 .]" 1
364 1 70 GLY H 1 70 GLY HA2 3.000 . 3.300 2.191 2.135 2.228 . 0 0 "[ . 1 .]" 1
365 1 70 GLY H 1 71 LYS H 4.000 . 5.000 2.539 2.435 2.645 . 0 0 "[ . 1 .]" 1
366 1 70 GLY H 1 87 CYS QB 4.000 . 7.000 5.857 5.441 6.274 . 0 0 "[ . 1 .]" 1
367 1 71 LYS H 1 71 LYS QB 3.000 . 4.300 2.247 2.199 2.398 . 0 0 "[ . 1 .]" 1
368 1 71 LYS HB3 1 71 LYS QG 2.500 . 3.700 2.403 2.196 2.558 . 0 0 "[ . 1 .]" 1
369 1 71 LYS HB2 1 71 LYS QG 2.500 . 3.700 2.381 2.146 2.433 . 0 0 "[ . 1 .]" 1
370 1 72 SER HA 1 72 SER HB3 2.500 . 2.700 2.425 2.408 2.440 . 0 0 "[ . 1 .]" 1
371 1 72 SER HA 1 72 SER HB2 2.500 . 2.700 2.516 2.495 2.544 . 0 0 "[ . 1 .]" 1
372 1 72 SER HA 1 73 LEU HG 3.000 . 3.300 3.273 3.108 3.341 0.041 14 0 "[ . 1 .]" 1
373 1 72 SER HA 1 73 LEU H 4.000 . 5.000 2.192 2.141 2.271 . 0 0 "[ . 1 .]" 1
374 1 72 SER QB 1 73 LEU H 3.000 . 4.300 2.964 2.728 3.111 . 0 0 "[ . 1 .]" 1
375 1 73 LEU HA 1 73 LEU QD 3.000 . 5.700 2.445 2.292 2.708 . 0 0 "[ . 1 .]" 1
376 1 73 LEU HA 1 73 LEU HG 4.000 . 6.000 3.164 2.648 3.317 . 0 0 "[ . 1 .]" 1
377 1 73 LEU HA 1 74 GLU H 3.000 . 3.300 2.489 2.296 2.699 . 0 0 "[ . 1 .]" 1
378 1 73 LEU HA 1 78 LEU QD 4.000 . 7.400 5.144 4.619 5.449 . 0 0 "[ . 1 .]" 1
379 1 73 LEU H 1 73 LEU HB3 4.000 . 5.000 3.808 3.727 3.911 . 0 0 "[ . 1 .]" 1
380 1 73 LEU HB3 1 78 LEU QB 4.000 . 7.000 4.883 4.179 6.290 . 0 0 "[ . 1 .]" 1
381 1 73 LEU H 1 73 LEU HB2 4.000 . 5.000 2.729 2.549 2.915 . 0 0 "[ . 1 .]" 1
382 1 73 LEU HB2 1 78 LEU QB 4.000 . 7.000 5.160 4.496 6.224 . 0 0 "[ . 1 .]" 1
383 1 73 LEU QD 1 78 LEU QB 4.000 . 8.400 2.553 2.079 3.892 . 0 0 "[ . 1 .]" 1
384 1 73 LEU QD 1 78 LEU MD1 4.000 . 8.200 2.186 1.943 3.491 . 0 0 "[ . 1 .]" 1
385 1 73 LEU QD 1 78 LEU MD2 4.000 . 8.200 2.027 1.825 2.169 . 0 0 "[ . 1 .]" 1
386 1 73 LEU QD 1 85 ILE MD 4.000 . 9.200 3.244 2.366 4.079 . 0 0 "[ . 1 .]" 1
387 1 73 LEU QD 1 85 ILE QG 4.000 . 8.400 4.128 3.354 4.769 . 0 0 "[ . 1 .]" 1
388 1 73 LEU QD 1 86 TYR HA 4.000 . 7.400 4.946 4.244 5.193 . 0 0 "[ . 1 .]" 1
389 1 73 LEU QD 1 87 CYS HA 3.000 . 5.700 3.423 2.501 3.842 . 0 0 "[ . 1 .]" 1
390 1 73 LEU QD 1 87 CYS QB 4.000 . 8.400 2.063 1.809 2.852 . 0 0 "[ . 1 .]" 1
391 1 73 LEU QD 1 87 CYS HB3 2.500 . 5.100 2.169 1.889 2.945 . 0 0 "[ . 1 .]" 1
392 1 73 LEU QD 1 87 CYS HB2 2.500 . 5.100 2.610 2.238 3.810 . 0 0 "[ . 1 .]" 1
393 1 73 LEU QD 1 87 CYS H 4.000 . 8.400 4.289 3.675 4.568 . 0 0 "[ . 1 .]" 1
394 1 73 LEU H 1 73 LEU MD1 4.000 . 5.800 3.752 3.272 3.880 . 0 0 "[ . 1 .]" 1
395 1 73 LEU H 1 73 LEU MD2 4.000 . 5.800 3.867 3.584 4.332 . 0 0 "[ . 1 .]" 1
396 1 73 LEU H 1 73 LEU HG 4.000 . 5.000 2.759 2.544 3.077 . 0 0 "[ . 1 .]" 1
397 1 76 THR HA 1 76 THR HB 3.000 . 3.300 2.916 2.502 3.065 . 0 0 "[ . 1 .]" 1
398 1 76 THR HA 1 76 THR MG 3.000 . 4.100 2.299 2.218 2.356 . 0 0 "[ . 1 .]" 1
399 1 77 THR HA 1 77 THR MG 3.000 . 4.100 2.332 2.274 2.394 . 0 0 "[ . 1 .]" 1
400 1 77 THR HA 1 78 LEU QB 4.000 . 6.000 5.114 4.692 5.323 . 0 0 "[ . 1 .]" 1
401 1 77 THR HA 1 78 LEU QD 4.000 . 8.400 4.227 3.466 4.686 . 0 0 "[ . 1 .]" 1
402 1 77 THR HA 1 78 LEU H 3.000 . 3.300 3.117 2.276 3.386 0.086 3 0 "[ . 1 .]" 1
403 1 77 THR HB 1 78 LEU QD 4.000 . 8.400 4.028 2.791 4.751 . 0 0 "[ . 1 .]" 1
404 1 77 THR H 1 78 LEU H 4.000 . 5.000 2.483 1.778 4.317 0.022 1 0 "[ . 1 .]" 1
405 1 78 LEU HA 1 78 LEU QB 2.500 . 3.700 2.180 2.114 2.319 . 0 0 "[ . 1 .]" 1
406 1 78 LEU HA 1 78 LEU QD 4.000 . 8.400 3.384 2.262 3.518 . 0 0 "[ . 1 .]" 1
407 1 78 LEU HA 1 78 LEU HG 4.000 . 5.000 3.753 3.368 3.847 . 0 0 "[ . 1 .]" 1
408 1 78 LEU HA 1 79 THR H 3.000 . 3.300 2.662 2.448 3.249 . 0 0 "[ . 1 .]" 1
409 1 78 LEU HA 1 88 LYS H 4.000 . 5.000 3.615 2.884 4.234 . 0 0 "[ . 1 .]" 1
410 1 78 LEU QB 1 78 LEU MD1 2.500 . 4.500 2.138 2.080 2.378 . 0 0 "[ . 1 .]" 1
411 1 78 LEU QB 1 78 LEU MD2 2.500 . 4.500 2.342 2.101 2.481 . 0 0 "[ . 1 .]" 1
412 1 78 LEU QB 1 79 THR MG 4.000 . 7.800 3.518 3.157 4.268 . 0 0 "[ . 1 .]" 1
413 1 78 LEU QB 1 79 THR H 4.000 . 7.000 2.051 1.802 2.300 . 0 0 "[ . 1 .]" 1
414 1 78 LEU QB 1 85 ILE HB 4.000 . 6.000 4.314 3.283 4.794 . 0 0 "[ . 1 .]" 1
415 1 78 LEU H 1 78 LEU QD 4.000 . 7.400 2.221 1.602 3.739 0.198 11 0 "[ . 1 .]" 1
416 1 78 LEU QD 1 79 THR HA 4.000 . 7.400 4.505 3.539 5.228 . 0 0 "[ . 1 .]" 1
417 1 78 LEU QD 1 79 THR H 3.000 . 5.700 3.269 2.226 3.747 . 0 0 "[ . 1 .]" 1
418 1 78 LEU QD 1 80 GLU QG 4.000 . 8.400 3.841 2.111 5.536 . 0 0 "[ . 1 .]" 1
419 1 78 LEU QD 1 80 GLU H 4.000 . 8.400 5.059 3.423 6.011 . 0 0 "[ . 1 .]" 1
420 1 78 LEU QD 1 85 ILE HB 4.000 . 7.400 2.094 1.907 2.347 . 0 0 "[ . 1 .]" 1
421 1 78 LEU QD 1 85 ILE MD 4.000 . 9.200 2.047 1.861 2.324 . 0 0 "[ . 1 .]" 1
422 1 78 LEU HG 1 87 CYS HA 4.000 . 5.000 4.369 4.035 5.022 0.022 7 0 "[ . 1 .]" 1
423 1 79 THR HA 1 79 THR HB 2.500 . 2.700 2.472 2.445 2.529 . 0 0 "[ . 1 .]" 1
424 1 79 THR HA 1 79 THR MG 3.000 . 4.100 3.003 2.259 3.272 . 0 0 "[ . 1 .]" 1
425 1 79 THR H 1 79 THR HA 3.000 . 3.300 2.905 2.890 2.939 . 0 0 "[ . 1 .]" 1
426 1 79 THR HA 1 80 GLU HA 4.000 . 5.000 4.429 4.384 4.473 . 0 0 "[ . 1 .]" 1
427 1 79 THR HA 1 80 GLU H 3.000 . 3.300 2.283 2.193 2.387 . 0 0 "[ . 1 .]" 1
428 1 79 THR H 1 79 THR HB 4.000 . 6.000 3.091 2.714 3.692 . 0 0 "[ . 1 .]" 1
429 1 79 THR HB 1 80 GLU H 4.000 . 5.000 3.746 2.534 4.132 . 0 0 "[ . 1 .]" 1
430 1 79 THR H 1 79 THR MG 4.000 . 6.800 2.191 1.909 2.761 . 0 0 "[ . 1 .]" 1
431 1 79 THR MG 1 80 GLU H 4.000 . 5.800 3.762 3.617 3.982 . 0 0 "[ . 1 .]" 1
432 1 79 THR MG 1 86 TYR QB 4.000 . 7.800 3.515 2.260 5.671 . 0 0 "[ . 1 .]" 1
433 1 79 THR MG 1 88 LYS HA 4.000 . 5.800 3.475 2.303 4.625 . 0 0 "[ . 1 .]" 1
434 1 79 THR MG 1 91 TYR QB 4.000 . 7.800 3.457 2.324 4.963 . 0 0 "[ . 1 .]" 1
435 1 79 THR H 1 86 TYR H 4.000 . 5.000 4.205 3.453 4.628 . 0 0 "[ . 1 .]" 1
436 1 80 GLU HA 1 80 GLU HB3 3.000 . 3.300 2.503 2.411 2.602 . 0 0 "[ . 1 .]" 1
437 1 80 GLU HA 1 80 GLU HB2 3.000 . 3.300 3.042 2.434 3.108 . 0 0 "[ . 1 .]" 1
438 1 80 GLU HA 1 81 LYS HA 4.000 . 6.000 4.448 4.413 4.485 . 0 0 "[ . 1 .]" 1
439 1 80 GLU HA 1 81 LYS H 2.500 . 2.700 2.236 2.139 2.305 . 0 0 "[ . 1 .]" 1
440 1 80 GLU HA 1 85 ILE HA 2.500 . 2.700 2.572 2.233 2.734 0.034 12 0 "[ . 1 .]" 1
441 1 80 GLU HA 1 85 ILE HB 4.000 . 6.000 3.815 2.983 4.370 . 0 0 "[ . 1 .]" 1
442 1 80 GLU HA 1 85 ILE MG 3.000 . 4.100 2.722 2.095 3.023 . 0 0 "[ . 1 .]" 1
443 1 80 GLU HA 1 86 TYR QD 4.000 . 8.000 5.073 4.429 6.215 . 0 0 "[ . 1 .]" 1
444 1 80 GLU HA 1 86 TYR H 4.000 . 6.000 3.500 3.093 3.898 . 0 0 "[ . 1 .]" 1
445 1 80 GLU H 1 80 GLU HB3 4.000 . 5.000 3.675 3.015 3.844 . 0 0 "[ . 1 .]" 1
446 1 80 GLU H 1 80 GLU HB2 4.000 . 5.000 2.659 2.387 3.769 . 0 0 "[ . 1 .]" 1
447 1 80 GLU H 1 80 GLU QG 4.000 . 6.000 3.364 2.120 3.904 . 0 0 "[ . 1 .]" 1
448 1 80 GLU QG 1 81 LYS H 4.000 . 7.000 4.273 3.877 4.452 . 0 0 "[ . 1 .]" 1
449 1 81 LYS HA 1 82 GLU QB 4.000 . 7.000 4.544 4.071 4.857 . 0 0 "[ . 1 .]" 1
450 1 81 LYS H 1 84 GLU H 4.000 . 5.000 3.749 3.334 4.025 . 0 0 "[ . 1 .]" 1
451 1 81 LYS H 1 85 ILE HA 4.000 . 6.000 3.061 2.264 3.464 . 0 0 "[ . 1 .]" 1
452 1 81 LYS H 1 86 TYR QD 4.000 . 8.000 4.082 3.243 6.065 . 0 0 "[ . 1 .]" 1
453 1 82 GLU QB 1 83 GLY H 4.000 . 6.000 3.744 3.383 4.062 . 0 0 "[ . 1 .]" 1
454 1 83 GLY H 1 83 GLY QA 2.500 . 3.700 2.227 2.106 2.412 . 0 0 "[ . 1 .]" 1
455 1 83 GLY QA 1 84 GLU H 4.000 . 6.000 2.867 2.519 3.073 . 0 0 "[ . 1 .]" 1
456 1 83 GLY H 1 84 GLU H 4.000 . 5.000 3.237 2.526 3.848 . 0 0 "[ . 1 .]" 1
457 1 84 GLU HA 1 85 ILE H 3.000 . 3.300 2.440 2.239 2.737 . 0 0 "[ . 1 .]" 1
458 1 84 GLU H 1 84 GLU QB 3.000 . 4.300 2.739 2.464 3.209 . 0 0 "[ . 1 .]" 1
459 1 84 GLU HB3 1 85 ILE H 4.000 . 5.000 2.917 2.045 4.018 . 0 0 "[ . 1 .]" 1
460 1 84 GLU HB2 1 85 ILE H 4.000 . 5.000 3.706 2.610 4.278 . 0 0 "[ . 1 .]" 1
461 1 84 GLU QG 1 85 ILE H 4.000 . 6.000 3.706 2.207 4.204 . 0 0 "[ . 1 .]" 1
462 1 84 GLU H 1 84 GLU HG3 4.000 . 5.000 3.647 2.871 4.757 . 0 0 "[ . 1 .]" 1
463 1 84 GLU H 1 84 GLU HG2 4.000 . 5.000 4.161 2.419 4.707 . 0 0 "[ . 1 .]" 1
464 1 84 GLU H 1 85 ILE H 4.000 . 6.000 4.307 4.262 4.405 . 0 0 "[ . 1 .]" 1
465 1 85 ILE HA 1 85 ILE HB 2.500 . 2.700 2.421 2.361 2.463 . 0 0 "[ . 1 .]" 1
466 1 85 ILE HA 1 85 ILE MD 4.000 . 6.800 4.208 4.182 4.232 . 0 0 "[ . 1 .]" 1
467 1 85 ILE HA 1 85 ILE QG 3.000 . 4.300 3.372 3.356 3.400 . 0 0 "[ . 1 .]" 1
468 1 85 ILE HA 1 85 ILE MG 3.000 . 4.100 2.236 2.169 2.294 . 0 0 "[ . 1 .]" 1
469 1 85 ILE HA 1 86 TYR QD 4.000 . 8.000 4.271 3.187 4.573 . 0 0 "[ . 1 .]" 1
470 1 85 ILE HA 1 86 TYR H 2.500 . 2.700 2.305 2.237 2.378 . 0 0 "[ . 1 .]" 1
471 1 85 ILE HB 1 85 ILE MD 3.000 . 4.100 2.461 2.394 2.516 . 0 0 "[ . 1 .]" 1
472 1 85 ILE HB 1 85 ILE HG13 3.000 . 3.300 2.503 2.474 2.534 . 0 0 "[ . 1 .]" 1
473 1 85 ILE HB 1 85 ILE HG12 3.000 . 3.300 3.088 3.070 3.097 . 0 0 "[ . 1 .]" 1
474 1 85 ILE H 1 85 ILE HB 4.000 . 6.000 3.733 3.644 3.920 . 0 0 "[ . 1 .]" 1
475 1 85 ILE HB 1 86 TYR H 4.000 . 5.000 2.803 2.415 3.257 . 0 0 "[ . 1 .]" 1
476 1 85 ILE MD 1 85 ILE MG 3.000 . 4.900 2.062 2.043 2.098 . 0 0 "[ . 1 .]" 1
477 1 85 ILE H 1 85 ILE MD 4.000 . 6.800 3.826 3.658 4.213 . 0 0 "[ . 1 .]" 1
478 1 85 ILE QG 1 86 TYR HA 4.000 . 7.000 3.921 3.719 4.153 . 0 0 "[ . 1 .]" 1
479 1 85 ILE H 1 85 ILE HG13 4.000 . 5.000 3.097 2.877 3.294 . 0 0 "[ . 1 .]" 1
480 1 85 ILE H 1 85 ILE HG12 4.000 . 5.000 2.140 1.947 2.609 . 0 0 "[ . 1 .]" 1
481 1 85 ILE H 1 85 ILE MG 4.000 . 5.800 2.695 2.372 3.205 . 0 0 "[ . 1 .]" 1
482 1 85 ILE MG 1 86 TYR H 4.000 . 5.800 3.812 3.543 4.027 . 0 0 "[ . 1 .]" 1
483 1 85 ILE H 1 86 TYR QB 4.000 . 7.000 5.880 5.351 6.070 . 0 0 "[ . 1 .]" 1
484 1 85 ILE H 1 86 TYR H 4.000 . 5.000 4.509 4.178 4.613 . 0 0 "[ . 1 .]" 1
485 1 86 TYR HA 1 86 TYR QD 4.000 . 7.000 2.554 2.283 3.162 . 0 0 "[ . 1 .]" 1
486 1 86 TYR HA 1 87 CYS H 3.000 . 3.300 2.486 2.391 2.557 . 0 0 "[ . 1 .]" 1
487 1 86 TYR H 1 86 TYR QB 3.000 . 4.300 2.798 2.649 2.924 . 0 0 "[ . 1 .]" 1
488 1 86 TYR QB 1 91 TYR QD 4.000 . 8.000 3.184 2.431 4.023 . 0 0 "[ . 1 .]" 1
489 1 86 TYR HB3 1 86 TYR QD 3.000 . 5.300 2.643 2.285 2.775 . 0 0 "[ . 1 .]" 1
490 1 86 TYR HB3 1 87 CYS H 4.000 . 5.000 2.998 2.805 3.102 . 0 0 "[ . 1 .]" 1
491 1 86 TYR HB2 1 86 TYR QD 3.000 . 5.300 2.296 2.233 2.530 . 0 0 "[ . 1 .]" 1
492 1 86 TYR HB2 1 87 CYS H 4.000 . 5.000 3.932 3.819 4.216 . 0 0 "[ . 1 .]" 1
493 1 86 TYR H 1 86 TYR QD 4.000 . 7.000 3.667 3.341 3.871 . 0 0 "[ . 1 .]" 1
494 1 86 TYR H 1 87 CYS QB 4.000 . 7.000 5.116 4.803 5.878 . 0 0 "[ . 1 .]" 1
495 1 87 CYS HA 1 87 CYS HB3 3.000 . 3.300 2.427 2.403 2.462 . 0 0 "[ . 1 .]" 1
496 1 87 CYS HA 1 87 CYS HB2 3.000 . 3.300 2.331 2.243 3.061 . 0 0 "[ . 1 .]" 1
497 1 87 CYS HA 1 88 LYS H 4.000 . 5.000 2.432 2.313 2.619 . 0 0 "[ . 1 .]" 1
498 1 87 CYS HA 1 89 GLY H 4.000 . 5.000 4.338 4.041 5.001 0.001 10 0 "[ . 1 .]" 1
499 1 87 CYS QB 1 88 LYS H 3.000 . 4.300 2.275 2.087 2.530 . 0 0 "[ . 1 .]" 1
500 1 87 CYS QB 1 90 CYS QB 4.000 . 8.000 5.153 2.651 5.442 . 0 0 "[ . 1 .]" 1
501 1 87 CYS H 1 87 CYS HB3 4.000 . 5.000 2.926 2.773 3.697 . 0 0 "[ . 1 .]" 1
502 1 87 CYS H 1 87 CYS HB2 4.000 . 5.000 3.729 2.762 3.835 . 0 0 "[ . 1 .]" 1
503 1 87 CYS H 1 90 CYS HB3 4.000 . 5.000 4.856 4.482 4.984 . 0 0 "[ . 1 .]" 1
504 1 87 CYS H 1 90 CYS HB2 4.000 . 5.000 5.095 5.026 5.137 0.137 7 0 "[ . 1 .]" 1
505 1 88 LYS HA 1 88 LYS QB 2.500 . 3.700 2.269 2.150 2.420 . 0 0 "[ . 1 .]" 1
506 1 88 LYS HA 1 89 GLY H 4.000 . 5.000 3.522 3.456 3.623 . 0 0 "[ . 1 .]" 1
507 1 88 LYS HA 1 91 TYR QB 3.000 . 4.300 2.692 2.203 3.616 . 0 0 "[ . 1 .]" 1
508 1 88 LYS HA 1 91 TYR H 4.000 . 5.000 3.511 3.150 3.996 . 0 0 "[ . 1 .]" 1
509 1 88 LYS QB 1 89 GLY H 4.000 . 7.000 3.396 2.543 3.845 . 0 0 "[ . 1 .]" 1
510 1 88 LYS H 1 88 LYS QG 4.000 . 7.000 2.102 1.797 3.929 0.003 5 0 "[ . 1 .]" 1
511 1 89 GLY QA 1 91 TYR H 4.000 . 6.000 3.901 3.746 4.252 . 0 0 "[ . 1 .]" 1
512 1 89 GLY H 1 90 CYS H 4.000 . 6.000 2.530 2.463 2.643 . 0 0 "[ . 1 .]" 1
513 1 90 CYS H 1 90 CYS HA 3.000 . 3.300 2.880 2.847 2.909 . 0 0 "[ . 1 .]" 1
514 1 90 CYS HA 1 93 LYS H 4.000 . 6.000 3.191 2.817 4.012 . 0 0 "[ . 1 .]" 1
515 1 90 CYS QB 1 91 TYR HA 4.000 . 6.000 4.492 4.157 4.638 . 0 0 "[ . 1 .]" 1
516 1 90 CYS H 1 90 CYS HB3 4.000 . 5.000 2.817 2.539 3.001 . 0 0 "[ . 1 .]" 1
517 1 90 CYS HB3 1 91 TYR H 4.000 . 6.000 4.373 4.159 4.524 . 0 0 "[ . 1 .]" 1
518 1 90 CYS H 1 90 CYS HB2 4.000 . 5.000 3.640 3.605 3.679 . 0 0 "[ . 1 .]" 1
519 1 90 CYS HB2 1 91 TYR H 4.000 . 6.000 4.201 3.927 4.310 . 0 0 "[ . 1 .]" 1
520 1 90 CYS H 1 91 TYR H 4.000 . 6.000 2.411 2.331 2.477 . 0 0 "[ . 1 .]" 1
521 1 90 CYS H 1 92 ALA MB 4.000 . 6.800 4.853 4.634 5.129 . 0 0 "[ . 1 .]" 1
522 1 91 TYR HA 1 92 ALA H 4.000 . 6.000 3.544 3.474 3.599 . 0 0 "[ . 1 .]" 1
523 1 91 TYR HA 1 93 LYS QB 4.000 . 6.000 4.917 4.572 5.245 . 0 0 "[ . 1 .]" 1
524 1 91 TYR QB 1 91 TYR QE 4.000 . 8.000 3.965 3.952 3.975 . 0 0 "[ . 1 .]" 1
525 1 91 TYR H 1 91 TYR QB 3.000 . 4.300 2.288 2.223 2.348 . 0 0 "[ . 1 .]" 1
526 1 91 TYR QB 1 92 ALA MB 4.000 . 7.800 4.012 3.850 4.276 . 0 0 "[ . 1 .]" 1
527 1 91 TYR QB 1 92 ALA H 4.000 . 6.000 2.920 2.700 3.196 . 0 0 "[ . 1 .]" 1
528 1 91 TYR H 1 91 TYR QD 4.000 . 7.000 3.860 2.963 4.224 . 0 0 "[ . 1 .]" 1
529 1 91 TYR QD 1 92 ALA H 4.000 . 8.000 4.423 3.970 4.859 . 0 0 "[ . 1 .]" 1
530 1 91 TYR H 1 92 ALA MB 4.000 . 6.800 4.022 3.917 4.181 . 0 0 "[ . 1 .]" 1
531 1 91 TYR H 1 92 ALA H 4.000 . 5.000 2.292 2.182 2.424 . 0 0 "[ . 1 .]" 1
532 1 92 ALA H 1 92 ALA HA 3.000 . 3.300 2.845 2.829 2.878 . 0 0 "[ . 1 .]" 1
533 1 92 ALA H 1 92 ALA MB 3.000 . 4.100 2.247 2.230 2.270 . 0 0 "[ . 1 .]" 1
534 1 92 ALA MB 1 93 LYS HA 4.000 . 5.800 3.890 3.742 3.981 . 0 0 "[ . 1 .]" 1
535 1 92 ALA MB 1 93 LYS H 4.000 . 5.800 2.761 2.611 2.836 . 0 0 "[ . 1 .]" 1
536 1 92 ALA H 1 93 LYS H 4.000 . 6.000 2.447 2.330 2.515 . 0 0 "[ . 1 .]" 1
537 1 93 LYS HA 1 93 LYS QG 3.000 . 4.300 2.689 2.469 3.097 . 0 0 "[ . 1 .]" 1
538 1 93 LYS H 1 93 LYS HA 3.000 . 3.300 2.847 2.834 2.873 . 0 0 "[ . 1 .]" 1
539 1 93 LYS HA 1 94 ASN H 4.000 . 5.000 3.618 3.580 3.633 . 0 0 "[ . 1 .]" 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 15
_Distance_constraint_stats_list.Viol_count 113
_Distance_constraint_stats_list.Viol_total 81.524
_Distance_constraint_stats_list.Viol_max 0.385
_Distance_constraint_stats_list.Viol_rms 0.0666
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0242
_Distance_constraint_stats_list.Viol_average_violations_only 0.0481
_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 37 GLU 0.358 0.036 8 0 "[ . 1 .]"
1 39 CYS 0.200 0.032 1 0 "[ . 1 .]"
1 41 ARG 0.200 0.032 1 0 "[ . 1 .]"
1 42 CYS 0.015 0.010 11 0 "[ . 1 .]"
1 44 ASP 0.015 0.010 11 0 "[ . 1 .]"
1 46 VAL 0.358 0.036 8 0 "[ . 1 .]"
1 52 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 59 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 64 PHE 0.483 0.058 2 0 "[ . 1 .]"
1 66 CYS 0.107 0.056 12 0 "[ . 1 .]"
1 67 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 68 LYS 0.107 0.056 12 0 "[ . 1 .]"
1 69 CYS 0.137 0.064 6 0 "[ . 1 .]"
1 71 LYS 0.137 0.064 6 0 "[ . 1 .]"
1 73 LEU 0.483 0.058 2 0 "[ . 1 .]"
1 79 THR 0.212 0.047 15 0 "[ . 1 .]"
1 81 LYS 3.707 0.385 10 0 "[ . 1 .]"
1 84 GLU 3.707 0.385 10 0 "[ . 1 .]"
1 85 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 86 TYR 0.212 0.047 15 0 "[ . 1 .]"
1 87 CYS 0.089 0.023 2 0 "[ . 1 .]"
1 88 LYS 0.127 0.024 5 0 "[ . 1 .]"
1 90 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 91 TYR 0.089 0.023 2 0 "[ . 1 .]"
1 92 ALA 0.127 0.024 5 0 "[ . 1 .]"
1 94 ASN 0.000 0.000 . 0 "[ . 1 .]"
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 90 CYS O 1 94 ASN H 2.000 . 2.500 2.130 2.039 2.461 . 0 0 "[ . 1 .]" 2
2 1 87 CYS O 1 91 TYR H 2.000 . 2.500 2.395 2.222 2.523 0.023 2 0 "[ . 1 .]" 2
3 1 88 LYS O 1 92 ALA H 2.000 . 2.500 2.476 2.302 2.524 0.024 5 0 "[ . 1 .]" 2
4 1 37 GLU H 1 46 VAL O 2.000 . 2.500 2.481 2.223 2.535 0.035 5 0 "[ . 1 .]" 2
5 1 37 GLU O 1 46 VAL H 2.000 . 2.500 2.500 2.423 2.536 0.036 8 0 "[ . 1 .]" 2
6 1 52 VAL H 1 59 TRP O 2.000 . 2.500 2.095 1.942 2.314 . 0 0 "[ . 1 .]" 2
7 1 64 PHE H 1 73 LEU O 2.000 . 2.500 2.532 2.506 2.558 0.058 2 0 "[ . 1 .]" 2
8 1 67 ALA H 1 85 ILE O 2.000 . 2.500 2.082 1.908 2.317 . 0 0 "[ . 1 .]" 2
9 1 81 LYS H 1 84 GLU O 2.000 . 2.500 2.474 1.970 2.634 0.134 13 0 "[ . 1 .]" 2
10 1 81 LYS O 1 84 GLU H 2.000 . 2.500 2.664 2.159 2.885 0.385 10 0 "[ . 1 .]" 2
11 1 79 THR O 1 86 TYR H 2.000 . 2.500 2.484 2.291 2.547 0.047 15 0 "[ . 1 .]" 2
12 1 39 CYS SG 1 41 ARG H 2.500 . 3.000 3.012 2.974 3.032 0.032 1 0 "[ . 1 .]" 2
13 1 42 CYS SG 1 44 ASP H 2.500 . 3.000 2.845 2.714 3.010 0.010 11 0 "[ . 1 .]" 2
14 1 66 CYS SG 1 68 LYS H 2.500 . 3.000 2.754 2.524 3.056 0.056 12 0 "[ . 1 .]" 2
15 1 69 CYS SG 1 71 LYS H 2.500 . 3.000 2.863 2.718 3.064 0.064 6 0 "[ . 1 .]" 2
stop_
save_
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