NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407391 |
1y8f   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1y8f
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 620
_Distance_constraint_stats_list.Viol_count 446
_Distance_constraint_stats_list.Viol_total 224.032
_Distance_constraint_stats_list.Viol_max 0.129
_Distance_constraint_stats_list.Viol_rms 0.0059
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0251
_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 13 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 HIS 0.070 0.009 20 0 "[ . 1 . 2]"
1 15 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 0.452 0.063 6 0 "[ . 1 . 2]"
1 17 GLU 0.129 0.072 12 0 "[ . 1 . 2]"
1 18 VAL 0.218 0.014 5 0 "[ . 1 . 2]"
1 19 TRP 1.531 0.057 11 0 "[ . 1 . 2]"
1 20 THR 0.237 0.129 11 0 "[ . 1 . 2]"
1 21 ALA 0.744 0.057 11 0 "[ . 1 . 2]"
1 22 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 THR 0.045 0.007 12 0 "[ . 1 . 2]"
1 24 PRO 0.393 0.022 5 0 "[ . 1 . 2]"
1 25 THR 0.787 0.045 4 0 "[ . 1 . 2]"
1 26 TYR 1.108 0.060 14 0 "[ . 1 . 2]"
1 27 CYS 1.241 0.058 13 0 "[ . 1 . 2]"
1 28 TYR 0.170 0.041 20 0 "[ . 1 . 2]"
1 29 GLU 0.986 0.058 13 0 "[ . 1 . 2]"
1 30 CYS 0.041 0.007 20 0 "[ . 1 . 2]"
1 31 GLU 0.002 0.002 3 0 "[ . 1 . 2]"
1 32 GLY 0.391 0.026 5 0 "[ . 1 . 2]"
1 33 LEU 1.968 0.060 14 0 "[ . 1 . 2]"
1 34 LEU 0.080 0.014 12 0 "[ . 1 . 2]"
1 35 TRP 1.257 0.040 15 0 "[ . 1 . 2]"
1 36 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ILE 0.322 0.024 8 0 "[ . 1 . 2]"
1 38 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ARG 1.123 0.129 11 0 "[ . 1 . 2]"
1 40 GLN 0.000 0.000 15 0 "[ . 1 . 2]"
1 41 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 MET 0.696 0.063 6 0 "[ . 1 . 2]"
1 43 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 CYS 2.354 0.068 3 0 "[ . 1 . 2]"
1 45 THR 0.560 0.072 12 0 "[ . 1 . 2]"
1 46 GLU 0.430 0.029 18 0 "[ . 1 . 2]"
1 47 CYS 0.817 0.049 14 0 "[ . 1 . 2]"
1 48 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 VAL 0.654 0.051 7 0 "[ . 1 . 2]"
1 50 LYS 1.085 0.068 3 0 "[ . 1 . 2]"
1 51 CYS 0.256 0.020 4 0 "[ . 1 . 2]"
1 52 HIS 0.613 0.026 5 0 "[ . 1 . 2]"
1 53 GLU 0.029 0.007 10 0 "[ . 1 . 2]"
1 54 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 CYS 0.004 0.004 20 0 "[ . 1 . 2]"
1 56 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 LEU 0.263 0.024 1 0 "[ . 1 . 2]"
1 59 LEU 0.032 0.032 6 0 "[ . 1 . 2]"
1 60 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 ASP 0.060 0.011 10 0 "[ . 1 . 2]"
1 63 CYS 0.060 0.011 10 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 34 LEU MD2 1 51 CYS H 5.500 . 5.500 3.922 3.720 4.065 . 0 0 "[ . 1 . 2]" 1
2 1 34 LEU QD 1 52 HIS H 5.500 . 5.500 3.034 2.841 3.189 . 0 0 "[ . 1 . 2]" 1
3 1 19 TRP HZ3 1 34 LEU MD2 4.000 . 4.000 2.674 2.561 2.872 . 0 0 "[ . 1 . 2]" 1
4 1 34 LEU MD2 1 51 CYS HA 5.500 . 5.500 3.252 3.120 3.473 . 0 0 "[ . 1 . 2]" 1
5 1 34 LEU MD2 1 51 CYS QB 6.500 . 6.500 4.228 4.136 4.361 . 0 0 "[ . 1 . 2]" 1
6 1 27 CYS QB 1 34 LEU MD2 5.500 . 5.500 3.445 3.136 3.681 . 0 0 "[ . 1 . 2]" 1
7 1 28 TYR H 1 34 LEU MD1 5.500 . 5.500 4.203 4.053 4.337 . 0 0 "[ . 1 . 2]" 1
8 1 26 TYR H 1 34 LEU MD1 5.500 . 5.500 3.878 3.742 4.076 . 0 0 "[ . 1 . 2]" 1
9 1 34 LEU MD1 1 52 HIS H 5.500 . 5.500 4.118 3.748 4.338 . 0 0 "[ . 1 . 2]" 1
10 1 19 TRP HH2 1 34 LEU MD1 4.000 . 4.000 2.895 2.762 3.073 . 0 0 "[ . 1 . 2]" 1
11 1 19 TRP HZ3 1 34 LEU MD1 4.000 . 4.000 2.781 2.374 2.922 . 0 0 "[ . 1 . 2]" 1
12 1 34 LEU MD1 1 50 LYS HA 6.500 . 6.500 5.012 4.797 5.118 . 0 0 "[ . 1 . 2]" 1
13 1 34 LEU MD1 1 41 GLY QA 6.000 . 6.000 3.893 3.626 4.084 . 0 0 "[ . 1 . 2]" 1
14 1 34 LEU MD1 1 52 HIS QB 7.000 . 7.000 4.910 4.647 5.038 . 0 0 "[ . 1 . 2]" 1
15 1 27 CYS QB 1 34 LEU MD1 4.000 . 4.000 2.767 2.474 2.969 . 0 0 "[ . 1 . 2]" 1
16 1 34 LEU MD1 1 51 CYS QB 6.500 . 6.500 4.502 4.262 4.688 . 0 0 "[ . 1 . 2]" 1
17 1 21 ALA MB 1 34 LEU MD2 6.000 . 6.000 3.628 3.507 3.834 . 0 0 "[ . 1 . 2]" 1
18 1 34 LEU MD1 1 51 CYS H 5.500 . 5.500 4.084 3.874 4.208 . 0 0 "[ . 1 . 2]" 1
19 1 34 LEU H 1 34 LEU HG 3.500 . 3.500 3.318 3.144 3.469 . 0 0 "[ . 1 . 2]" 1
20 1 27 CYS H 1 34 LEU HG 5.000 . 5.000 4.341 4.187 4.525 . 0 0 "[ . 1 . 2]" 1
21 1 27 CYS HA 1 34 LEU HG 5.000 . 5.000 4.392 4.295 4.527 . 0 0 "[ . 1 . 2]" 1
22 1 51 CYS HA 1 59 LEU MD1 5.500 . 5.500 3.956 3.713 4.131 . 0 0 "[ . 1 . 2]" 1
23 1 14 HIS H 1 15 ASN H 5.000 . 5.000 4.571 4.493 4.610 . 0 0 "[ . 1 . 2]" 1
24 1 14 HIS H 1 14 HIS HD2 . . 2.800 2.797 2.726 2.809 0.009 20 0 "[ . 1 . 2]" 1
25 1 14 HIS H 1 61 ALA HA 5.000 . 5.000 3.312 2.922 4.005 . 0 0 "[ . 1 . 2]" 1
26 1 13 GLN HA 1 14 HIS H 2.800 . 2.800 2.287 2.167 2.468 . 0 0 "[ . 1 . 2]" 1
27 1 13 GLN QG 1 14 HIS H 3.300 . 3.300 2.381 1.903 2.941 . 0 0 "[ . 1 . 2]" 1
28 1 14 HIS H 1 14 HIS QB 3.300 . 3.300 2.471 2.422 2.531 . 0 0 "[ . 1 . 2]" 1
29 1 13 GLN QB 1 14 HIS H 4.000 . 4.000 3.308 2.543 3.564 . 0 0 "[ . 1 . 2]" 1
30 1 14 HIS H 1 63 CYS QB . . 4.000 3.291 3.020 3.561 . 0 0 "[ . 1 . 2]" 1
31 1 14 HIS H 1 61 ALA MB 5.500 . 5.500 2.945 2.467 3.634 . 0 0 "[ . 1 . 2]" 1
32 1 15 ASN H 1 45 THR H 5.000 . 5.000 3.450 3.261 3.622 . 0 0 "[ . 1 . 2]" 1
33 1 14 HIS HA 1 15 ASN H 2.800 . 2.800 2.168 2.137 2.206 . 0 0 "[ . 1 . 2]" 1
34 1 15 ASN H 1 15 ASN QB 3.500 . 3.500 2.210 2.073 2.290 . 0 0 "[ . 1 . 2]" 1
35 1 15 ASN H 1 44 CYS QB 5.000 . 5.000 3.876 3.733 3.970 . 0 0 "[ . 1 . 2]" 1
36 1 16 PHE H 1 17 GLU H 5.000 . 5.000 4.471 4.421 4.516 . 0 0 "[ . 1 . 2]" 1
37 1 16 PHE H 1 16 PHE QD 4.000 . 4.000 3.095 2.914 3.221 . 0 0 "[ . 1 . 2]" 1
38 1 15 ASN HA 1 16 PHE H 2.800 . 2.800 2.501 2.465 2.526 . 0 0 "[ . 1 . 2]" 1
39 1 16 PHE H 1 44 CYS HA 5.000 . 5.000 3.673 3.563 3.804 . 0 0 "[ . 1 . 2]" 1
40 1 16 PHE H 1 16 PHE QB 3.300 . 3.300 2.287 2.239 2.324 . 0 0 "[ . 1 . 2]" 1
41 1 15 ASN QB 1 16 PHE H 5.000 . 5.000 3.985 3.954 4.020 . 0 0 "[ . 1 . 2]" 1
42 1 17 GLU H 1 43 ARG H 3.500 . 3.500 2.507 2.355 2.656 . 0 0 "[ . 1 . 2]" 1
43 1 17 GLU H 1 18 VAL H 5.000 . 5.000 4.479 4.443 4.505 . 0 0 "[ . 1 . 2]" 1
44 1 16 PHE QD 1 17 GLU H 6.000 . 6.000 3.536 3.417 3.724 . 0 0 "[ . 1 . 2]" 1
45 1 17 GLU H 1 42 MET HA 5.000 . 5.000 4.325 4.121 4.491 . 0 0 "[ . 1 . 2]" 1
46 1 16 PHE HA 1 17 GLU H 2.800 . 2.800 2.122 2.115 2.129 . 0 0 "[ . 1 . 2]" 1
47 1 17 GLU H 1 44 CYS HA 3.500 . 3.500 3.327 3.240 3.466 . 0 0 "[ . 1 . 2]" 1
48 1 16 PHE QB 1 17 GLU H 4.000 . 4.000 3.358 3.236 3.470 . 0 0 "[ . 1 . 2]" 1
49 1 17 GLU H 1 17 GLU QG 4.000 . 4.000 2.380 1.971 2.901 . 0 0 "[ . 1 . 2]" 1
50 1 17 GLU H 1 42 MET QB 5.500 . 5.500 4.064 3.837 4.240 . 0 0 "[ . 1 . 2]" 1
51 1 17 GLU H 1 45 THR MG 5.500 . 5.500 3.437 3.182 3.659 . 0 0 "[ . 1 . 2]" 1
52 1 17 GLU HA 1 18 VAL H 2.800 . 2.800 2.318 2.286 2.351 . 0 0 "[ . 1 . 2]" 1
53 1 17 GLU QG 1 18 VAL H 5.000 . 5.000 4.080 3.766 4.406 . 0 0 "[ . 1 . 2]" 1
54 1 18 VAL H 1 18 VAL MG2 3.300 . 3.300 2.049 1.956 2.136 . 0 0 "[ . 1 . 2]" 1
55 1 19 TRP H 1 43 ARG H 5.000 . 5.000 3.471 3.402 3.521 . 0 0 "[ . 1 . 2]" 1
56 1 19 TRP H 1 41 GLY H 5.000 . 5.000 3.598 3.507 3.677 . 0 0 "[ . 1 . 2]" 1
57 1 18 VAL H 1 19 TRP H 5.000 . 5.000 4.340 4.338 4.344 . 0 0 "[ . 1 . 2]" 1
58 1 19 TRP H 1 20 THR H 5.000 . 5.000 4.357 4.283 4.390 . 0 0 "[ . 1 . 2]" 1
59 1 19 TRP H 1 19 TRP HE3 5.000 . 5.000 3.425 3.327 3.513 . 0 0 "[ . 1 . 2]" 1
60 1 19 TRP H 1 42 MET HA . . 2.800 2.254 2.187 2.313 . 0 0 "[ . 1 . 2]" 1
61 1 18 VAL HA 1 19 TRP H 2.800 . 2.800 2.154 2.152 2.158 . 0 0 "[ . 1 . 2]" 1
62 1 19 TRP H 1 19 TRP QB 3.500 . 3.500 2.419 2.400 2.434 . 0 0 "[ . 1 . 2]" 1
63 1 18 VAL HB 1 19 TRP H 5.000 . 5.000 4.337 4.327 4.349 . 0 0 "[ . 1 . 2]" 1
64 1 18 VAL MG1 1 19 TRP H 4.000 . 4.000 3.076 2.977 3.170 . 0 0 "[ . 1 . 2]" 1
65 1 20 THR H 1 21 ALA H 5.000 . 5.000 4.385 4.346 4.421 . 0 0 "[ . 1 . 2]" 1
66 1 19 TRP HA 1 20 THR H 2.800 . 2.800 2.173 2.152 2.192 . 0 0 "[ . 1 . 2]" 1
67 1 20 THR H 1 20 THR HB 2.800 . 2.800 2.657 2.577 2.714 . 0 0 "[ . 1 . 2]" 1
68 1 19 TRP QB 1 20 THR H 5.000 . 5.000 3.643 3.581 3.733 . 0 0 "[ . 1 . 2]" 1
69 1 21 ALA H 1 41 GLY H 5.000 . 5.000 3.648 3.301 3.833 . 0 0 "[ . 1 . 2]" 1
70 1 21 ALA H 1 40 GLN HA 3.500 . 3.500 2.995 2.811 3.229 . 0 0 "[ . 1 . 2]" 1
71 1 20 THR HA 1 21 ALA H 2.800 . 2.800 2.126 2.122 2.131 . 0 0 "[ . 1 . 2]" 1
72 1 20 THR HB 1 21 ALA H 5.000 . 5.000 4.186 4.113 4.267 . 0 0 "[ . 1 . 2]" 1
73 1 21 ALA H 1 39 ARG QD 5.500 . 5.500 4.251 3.575 4.904 . 0 0 "[ . 1 . 2]" 1
74 1 21 ALA H 1 39 ARG QB 4.000 . 4.000 3.456 3.275 3.568 . 0 0 "[ . 1 . 2]" 1
75 1 21 ALA H 1 21 ALA MB 3.300 . 3.300 2.159 2.036 2.239 . 0 0 "[ . 1 . 2]" 1
76 1 20 THR MG 1 21 ALA H 3.300 . 3.300 2.754 2.751 2.757 . 0 0 "[ . 1 . 2]" 1
77 1 23 THR H 1 35 TRP HZ3 5.000 . 5.000 4.106 3.867 4.297 . 0 0 "[ . 1 . 2]" 1
78 1 21 ALA MB 1 23 THR H 4.000 . 4.000 3.106 2.975 3.207 . 0 0 "[ . 1 . 2]" 1
79 1 23 THR H 1 23 THR MG . . 4.000 3.251 2.962 3.337 . 0 0 "[ . 1 . 2]" 1
80 1 25 THR H 1 34 LEU H 5.000 . 5.000 2.987 2.924 3.045 . 0 0 "[ . 1 . 2]" 1
81 1 25 THR H 1 25 THR HB 3.500 . 3.500 2.653 2.621 2.679 . 0 0 "[ . 1 . 2]" 1
82 1 24 PRO HA 1 25 THR H 2.800 . 2.800 2.175 2.171 2.180 . 0 0 "[ . 1 . 2]" 1
83 1 25 THR H 1 35 TRP QB 5.000 . 5.000 4.187 4.088 4.250 . 0 0 "[ . 1 . 2]" 1
84 1 24 PRO QG 1 25 THR H 6.000 . 6.000 4.846 4.769 4.935 . 0 0 "[ . 1 . 2]" 1
85 1 26 TYR H 1 26 TYR QD 4.000 . 4.000 3.127 2.569 3.279 . 0 0 "[ . 1 . 2]" 1
86 1 26 TYR H 1 26 TYR QE 6.000 . 6.000 4.656 4.500 4.963 . 0 0 "[ . 1 . 2]" 1
87 1 25 THR HA 1 26 TYR H 2.800 . 2.800 2.169 2.136 2.207 . 0 0 "[ . 1 . 2]" 1
88 1 25 THR HB 1 26 TYR H 5.000 . 5.000 4.168 4.060 4.284 . 0 0 "[ . 1 . 2]" 1
89 1 25 THR MG 1 26 TYR H 3.300 . 3.300 2.328 2.116 2.579 . 0 0 "[ . 1 . 2]" 1
90 1 25 THR H 1 26 TYR H 5.000 . 5.000 4.360 4.265 4.414 . 0 0 "[ . 1 . 2]" 1
91 1 27 CYS H 1 34 LEU H 5.000 . 5.000 4.727 4.664 4.820 . 0 0 "[ . 1 . 2]" 1
92 1 26 TYR H 1 27 CYS H 5.000 . 5.000 4.600 4.582 4.619 . 0 0 "[ . 1 . 2]" 1
93 1 26 TYR QD 1 27 CYS H 6.000 . 6.000 3.814 3.751 3.973 . 0 0 "[ . 1 . 2]" 1
94 1 27 CYS H 1 51 CYS HA 5.000 . 5.000 5.013 4.999 5.020 0.020 4 0 "[ . 1 . 2]" 1
95 1 26 TYR HA 1 27 CYS H 2.800 . 2.800 2.325 2.321 2.332 . 0 0 "[ . 1 . 2]" 1
96 1 27 CYS H 1 32 GLY QA 5.500 . 5.500 3.390 3.356 3.431 . 0 0 "[ . 1 . 2]" 1
97 1 27 CYS H 1 27 CYS QB 2.800 . 2.800 2.299 2.289 2.310 . 0 0 "[ . 1 . 2]" 1
98 1 26 TYR QB 1 27 CYS H 4.000 . 4.000 2.587 2.571 2.640 . 0 0 "[ . 1 . 2]" 1
99 1 27 CYS H 1 34 LEU MD1 4.000 . 4.000 3.019 2.883 3.177 . 0 0 "[ . 1 . 2]" 1
100 1 27 CYS H 1 28 TYR H 5.000 . 5.000 4.457 4.409 4.496 . 0 0 "[ . 1 . 2]" 1
101 1 28 TYR H 1 29 GLU H 3.500 . 3.500 2.679 2.630 2.710 . 0 0 "[ . 1 . 2]" 1
102 1 28 TYR H 1 28 TYR QD 4.000 . 4.000 3.578 3.570 3.586 . 0 0 "[ . 1 . 2]" 1
103 1 28 TYR H 1 51 CYS HA 3.500 . 3.500 3.013 2.856 3.129 . 0 0 "[ . 1 . 2]" 1
104 1 27 CYS HA 1 28 TYR H 2.800 . 2.800 2.140 2.135 2.146 . 0 0 "[ . 1 . 2]" 1
105 1 28 TYR H 1 28 TYR QB 3.300 . 3.300 2.056 2.051 2.062 . 0 0 "[ . 1 . 2]" 1
106 1 27 CYS QB 1 28 TYR H 5.000 . 5.000 3.808 3.765 3.852 . 0 0 "[ . 1 . 2]" 1
107 1 28 TYR H 1 51 CYS QB 5.000 . 5.000 3.230 3.065 3.372 . 0 0 "[ . 1 . 2]" 1
108 1 29 GLU H 1 30 CYS H 2.800 . 2.800 2.621 2.538 2.715 . 0 0 "[ . 1 . 2]" 1
109 1 28 TYR QD 1 29 GLU H 6.000 . 6.000 4.834 4.782 4.886 . 0 0 "[ . 1 . 2]" 1
110 1 27 CYS HA 1 29 GLU H 3.500 . 3.500 3.549 3.541 3.558 0.058 13 0 "[ . 1 . 2]" 1
111 1 27 CYS QB 1 29 GLU H 5.500 . 5.500 3.371 3.228 3.523 . 0 0 "[ . 1 . 2]" 1
112 1 28 TYR QB 1 29 GLU H 4.000 . 4.000 3.140 3.051 3.231 . 0 0 "[ . 1 . 2]" 1
113 1 29 GLU H 1 29 GLU QG 5.000 . 5.000 4.045 3.957 4.087 . 0 0 "[ . 1 . 2]" 1
114 1 29 GLU H 1 29 GLU QB 3.300 . 3.300 2.294 2.231 2.326 . 0 0 "[ . 1 . 2]" 1
115 1 29 GLU H 1 59 LEU MD1 4.000 . 4.000 2.668 2.349 2.943 . 0 0 "[ . 1 . 2]" 1
116 1 30 CYS H 1 30 CYS QB 3.300 . 3.300 2.905 2.836 2.947 . 0 0 "[ . 1 . 2]" 1
117 1 30 CYS H 1 55 CYS QB 5.000 . 5.000 3.923 3.576 4.129 . 0 0 "[ . 1 . 2]" 1
118 1 29 GLU QG 1 30 CYS H 5.500 . 5.500 3.980 3.203 4.141 . 0 0 "[ . 1 . 2]" 1
119 1 29 GLU QB 1 30 CYS H 3.500 . 3.500 2.208 2.187 2.263 . 0 0 "[ . 1 . 2]" 1
120 1 31 GLU H 1 32 GLY H 3.500 . 3.500 2.969 2.860 3.009 . 0 0 "[ . 1 . 2]" 1
121 1 27 CYS H 1 31 GLU H 5.000 . 5.000 4.106 4.007 4.172 . 0 0 "[ . 1 . 2]" 1
122 1 29 GLU H 1 31 GLU H 3.500 . 3.500 3.389 3.259 3.502 0.002 3 0 "[ . 1 . 2]" 1
123 1 27 CYS QB 1 31 GLU H 4.000 . 4.000 3.067 2.837 3.262 . 0 0 "[ . 1 . 2]" 1
124 1 30 CYS QB 1 31 GLU H 5.000 . 5.000 3.974 3.922 3.989 . 0 0 "[ . 1 . 2]" 1
125 1 31 GLU H 1 31 GLU QG 3.300 . 3.300 2.513 2.310 2.771 . 0 0 "[ . 1 . 2]" 1
126 1 27 CYS H 1 32 GLY H 3.500 . 3.500 2.019 1.981 2.128 . 0 0 "[ . 1 . 2]" 1
127 1 32 GLY H 1 33 LEU H 5.000 . 5.000 4.299 4.275 4.330 . 0 0 "[ . 1 . 2]" 1
128 1 27 CYS QB 1 32 GLY H 3.500 . 3.500 1.892 1.852 1.945 . 0 0 "[ . 1 . 2]" 1
129 1 30 CYS QB 1 32 GLY H 5.000 . 5.000 4.384 4.232 4.456 . 0 0 "[ . 1 . 2]" 1
130 1 31 GLU QB 1 32 GLY H 5.500 . 5.500 3.905 3.892 3.912 . 0 0 "[ . 1 . 2]" 1
131 1 33 LEU H 1 34 LEU H 5.000 . 5.000 4.578 4.563 4.589 . 0 0 "[ . 1 . 2]" 1
132 1 26 TYR QD 1 33 LEU H 6.000 . 6.000 2.578 2.342 3.731 . 0 0 "[ . 1 . 2]" 1
133 1 26 TYR HA 1 33 LEU H 3.500 . 3.500 3.555 3.549 3.560 0.060 14 0 "[ . 1 . 2]" 1
134 1 32 GLY QA 1 33 LEU H 2.800 . 2.800 2.091 2.089 2.094 . 0 0 "[ . 1 . 2]" 1
135 1 33 LEU H 1 33 LEU QB 3.300 . 3.300 2.197 2.191 2.201 . 0 0 "[ . 1 . 2]" 1
136 1 33 LEU H 1 33 LEU HG 5.000 . 5.000 4.489 4.485 4.494 . 0 0 "[ . 1 . 2]" 1
137 1 26 TYR HA 1 34 LEU H 5.000 . 5.000 3.223 3.158 3.306 . 0 0 "[ . 1 . 2]" 1
138 1 33 LEU HA 1 34 LEU H 2.800 . 2.800 2.175 2.165 2.185 . 0 0 "[ . 1 . 2]" 1
139 1 34 LEU H 1 35 TRP H 5.000 . 5.000 3.074 3.035 3.169 . 0 0 "[ . 1 . 2]" 1
140 1 35 TRP H 1 35 TRP HE3 5.000 . 5.000 3.707 3.662 3.774 . 0 0 "[ . 1 . 2]" 1
141 1 34 LEU HG 1 35 TRP H 5.000 . 5.000 4.867 4.832 4.899 . 0 0 "[ . 1 . 2]" 1
142 1 38 ALA H 1 39 ARG H 5.000 . 5.000 4.021 3.950 4.093 . 0 0 "[ . 1 . 2]" 1
143 1 37 ILE HB 1 38 ALA H 5.000 . 5.000 2.072 1.975 2.165 . 0 0 "[ . 1 . 2]" 1
144 1 38 ALA H 1 38 ALA MB 3.300 . 3.300 2.341 2.310 2.365 . 0 0 "[ . 1 . 2]" 1
145 1 37 ILE QG 1 38 ALA H 5.000 . 5.000 3.870 3.667 4.125 . 0 0 "[ . 1 . 2]" 1
146 1 37 ILE MG 1 38 ALA H 5.500 . 5.500 3.078 2.973 3.165 . 0 0 "[ . 1 . 2]" 1
147 1 39 ARG H 1 40 GLN H 3.500 . 3.500 2.751 2.623 2.882 . 0 0 "[ . 1 . 2]" 1
148 1 37 ILE HA 1 39 ARG H 5.000 . 5.000 5.016 5.003 5.024 0.024 8 0 "[ . 1 . 2]" 1
149 1 39 ARG H 1 39 ARG QD 5.500 . 5.500 3.954 3.654 4.061 . 0 0 "[ . 1 . 2]" 1
150 1 38 ALA MB 1 39 ARG H 5.500 . 5.500 3.561 3.543 3.586 . 0 0 "[ . 1 . 2]" 1
151 1 39 ARG H 1 39 ARG QG 5.000 . 5.000 1.961 1.887 2.081 . 0 0 "[ . 1 . 2]" 1
152 1 40 GLN H 1 41 GLY H 5.000 . 5.000 4.649 4.619 4.655 . 0 0 "[ . 1 . 2]" 1
153 1 20 THR HA 1 40 GLN H 5.000 . 5.000 4.339 4.241 4.401 . 0 0 "[ . 1 . 2]" 1
154 1 40 GLN H 1 40 GLN QG 5.000 . 5.000 3.868 3.441 3.971 . 0 0 "[ . 1 . 2]" 1
155 1 40 GLN H 1 40 GLN QB 3.300 . 3.300 2.149 2.051 2.242 . 0 0 "[ . 1 . 2]" 1
156 1 39 ARG QB 1 40 GLN H . . 4.000 3.569 3.497 3.602 . 0 0 "[ . 1 . 2]" 1
157 1 39 ARG QG 1 40 GLN H 5.500 . 5.500 2.440 2.248 2.545 . 0 0 "[ . 1 . 2]" 1
158 1 41 GLY H 1 42 MET H 5.000 . 5.000 4.343 4.277 4.371 . 0 0 "[ . 1 . 2]" 1
159 1 20 THR HA 1 41 GLY H 5.000 . 5.000 2.450 2.207 2.570 . 0 0 "[ . 1 . 2]" 1
160 1 40 GLN QG 1 41 GLY H 5.000 . 5.000 2.208 2.004 2.456 . 0 0 "[ . 1 . 2]" 1
161 1 40 GLN QB 1 41 GLY H 5.000 . 5.000 3.309 3.096 3.593 . 0 0 "[ . 1 . 2]" 1
162 1 20 THR MG 1 41 GLY H 5.500 . 5.500 3.917 3.812 4.056 . 0 0 "[ . 1 . 2]" 1
163 1 42 MET H 1 51 CYS H 3.500 . 3.500 2.924 2.878 2.994 . 0 0 "[ . 1 . 2]" 1
164 1 42 MET H 1 50 LYS HA 5.000 . 5.000 4.610 4.545 4.688 . 0 0 "[ . 1 . 2]" 1
165 1 41 GLY QA 1 42 MET H 2.800 . 2.800 2.249 2.215 2.269 . 0 0 "[ . 1 . 2]" 1
166 1 42 MET H 1 42 MET QG 5.000 . 5.000 3.082 3.020 3.144 . 0 0 "[ . 1 . 2]" 1
167 1 16 PHE QD 1 43 ARG H 4.000 . 4.000 3.380 3.141 3.573 . 0 0 "[ . 1 . 2]" 1
168 1 42 MET HA 1 43 ARG H 2.800 . 2.800 2.265 2.257 2.273 . 0 0 "[ . 1 . 2]" 1
169 1 16 PHE HA 1 43 ARG H 5.000 . 5.000 3.571 3.519 3.650 . 0 0 "[ . 1 . 2]" 1
170 1 18 VAL HA 1 43 ARG H 5.000 . 5.000 4.149 4.107 4.183 . 0 0 "[ . 1 . 2]" 1
171 1 16 PHE QB 1 43 ARG H 5.500 . 5.500 3.826 3.749 3.944 . 0 0 "[ . 1 . 2]" 1
172 1 19 TRP QB 1 43 ARG H 4.000 . 4.000 2.919 2.817 3.022 . 0 0 "[ . 1 . 2]" 1
173 1 17 GLU QG 1 43 ARG H 5.500 . 5.500 3.680 2.910 4.910 . 0 0 "[ . 1 . 2]" 1
174 1 43 ARG H 1 43 ARG QD 5.000 . 5.000 4.478 4.469 4.490 . 0 0 "[ . 1 . 2]" 1
175 1 42 MET QB 1 43 ARG H 4.000 . 4.000 2.868 2.832 2.905 . 0 0 "[ . 1 . 2]" 1
176 1 43 ARG H 1 43 ARG QG 5.000 . 5.000 4.086 4.050 4.107 . 0 0 "[ . 1 . 2]" 1
177 1 43 ARG H 1 44 CYS H 5.000 . 5.000 4.316 4.306 4.328 . 0 0 "[ . 1 . 2]" 1
178 1 44 CYS H 1 47 CYS H 5.000 . 5.000 5.041 5.034 5.049 0.049 14 0 "[ . 1 . 2]" 1
179 1 44 CYS H 1 49 VAL H 5.000 . 5.000 3.626 3.319 3.776 . 0 0 "[ . 1 . 2]" 1
180 1 44 CYS H 1 48 GLY H 5.000 . 5.000 4.108 3.976 4.310 . 0 0 "[ . 1 . 2]" 1
181 1 16 PHE QE 1 44 CYS H 4.000 . 4.000 3.056 2.805 3.368 . 0 0 "[ . 1 . 2]" 1
182 1 44 CYS H 1 50 LYS HA 3.500 . 3.500 3.554 3.544 3.568 0.068 3 0 "[ . 1 . 2]" 1
183 1 16 PHE HA 1 44 CYS H 5.000 . 5.000 3.761 3.654 3.894 . 0 0 "[ . 1 . 2]" 1
184 1 44 CYS H 1 48 GLY QA 5.500 . 5.500 4.048 3.754 4.198 . 0 0 "[ . 1 . 2]" 1
185 1 14 HIS QB 1 44 CYS H 5.000 . 5.000 4.491 4.482 4.496 . 0 0 "[ . 1 . 2]" 1
186 1 44 CYS H 1 44 CYS QB 2.800 . 2.800 2.267 2.261 2.273 . 0 0 "[ . 1 . 2]" 1
187 1 44 CYS H 1 49 VAL HB 5.000 . 5.000 4.874 4.814 4.935 . 0 0 "[ . 1 . 2]" 1
188 1 44 CYS H 1 49 VAL MG1 . . 4.000 2.258 2.150 2.401 . 0 0 "[ . 1 . 2]" 1
189 1 15 ASN QD 1 45 THR H 5.000 . 5.000 3.494 3.014 3.913 . 0 0 "[ . 1 . 2]" 1
190 1 16 PHE HA 1 45 THR H 5.000 . 5.000 4.000 3.898 4.268 . 0 0 "[ . 1 . 2]" 1
191 1 44 CYS HA 1 45 THR H 2.800 . 2.800 2.235 2.219 2.251 . 0 0 "[ . 1 . 2]" 1
192 1 15 ASN QB 1 45 THR H 4.000 . 4.000 2.150 1.997 2.354 . 0 0 "[ . 1 . 2]" 1
193 1 44 CYS QB 1 45 THR H 5.000 . 5.000 3.587 3.560 3.619 . 0 0 "[ . 1 . 2]" 1
194 1 45 THR H 1 45 THR MG 3.300 . 3.300 2.378 2.239 2.626 . 0 0 "[ . 1 . 2]" 1
195 1 45 THR H 1 46 GLU H 2.800 . 2.800 2.822 2.816 2.829 0.029 18 0 "[ . 1 . 2]" 1
196 1 15 ASN H 1 46 GLU H 5.000 . 5.000 4.445 4.328 4.625 . 0 0 "[ . 1 . 2]" 1
197 1 46 GLU H 1 47 CYS H 2.800 . 2.800 1.895 1.882 1.914 . 0 0 "[ . 1 . 2]" 1
198 1 46 GLU H 1 48 GLY H 3.500 . 3.500 2.606 2.562 2.672 . 0 0 "[ . 1 . 2]" 1
199 1 44 CYS HA 1 46 GLU H 5.000 . 5.000 3.941 3.901 3.971 . 0 0 "[ . 1 . 2]" 1
200 1 44 CYS QB 1 46 GLU H 5.500 . 5.500 3.144 3.116 3.165 . 0 0 "[ . 1 . 2]" 1
201 1 15 ASN QB 1 46 GLU H 5.000 . 5.000 4.083 3.844 4.315 . 0 0 "[ . 1 . 2]" 1
202 1 46 GLU H 1 46 GLU QG 3.300 . 3.300 2.688 2.541 2.779 . 0 0 "[ . 1 . 2]" 1
203 1 46 GLU H 1 46 GLU QB 3.300 . 3.300 2.919 2.883 2.940 . 0 0 "[ . 1 . 2]" 1
204 1 45 THR MG 1 46 GLU H 5.500 . 5.500 4.256 4.200 4.343 . 0 0 "[ . 1 . 2]" 1
205 1 45 THR H 1 47 CYS H 5.000 . 5.000 4.392 4.346 4.438 . 0 0 "[ . 1 . 2]" 1
206 1 47 CYS H 1 48 GLY H 2.800 . 2.800 1.984 1.951 2.024 . 0 0 "[ . 1 . 2]" 1
207 1 45 THR HA 1 47 CYS H 5.000 . 5.000 4.602 4.577 4.636 . 0 0 "[ . 1 . 2]" 1
208 1 47 CYS H 1 47 CYS QB 3.300 . 3.300 2.679 2.654 2.711 . 0 0 "[ . 1 . 2]" 1
209 1 46 GLU QG 1 47 CYS H 5.000 . 5.000 3.576 3.555 3.615 . 0 0 "[ . 1 . 2]" 1
210 1 46 GLU QB 1 47 CYS H 3.300 . 3.300 2.609 2.556 2.645 . 0 0 "[ . 1 . 2]" 1
211 1 48 GLY H 1 49 VAL H . . 3.500 2.526 2.393 2.598 . 0 0 "[ . 1 . 2]" 1
212 1 44 CYS HA 1 48 GLY H 5.000 . 5.000 4.815 4.706 4.936 . 0 0 "[ . 1 . 2]" 1
213 1 46 GLU HA 1 48 GLY H 5.000 . 5.000 4.627 4.464 4.722 . 0 0 "[ . 1 . 2]" 1
214 1 47 CYS QB 1 48 GLY H 4.000 . 4.000 3.071 2.999 3.202 . 0 0 "[ . 1 . 2]" 1
215 1 44 CYS QB 1 48 GLY H 4.000 . 4.000 2.580 2.398 2.823 . 0 0 "[ . 1 . 2]" 1
216 1 47 CYS H 1 49 VAL H 5.000 . 5.000 3.594 3.491 3.646 . 0 0 "[ . 1 . 2]" 1
217 1 44 CYS QB 1 49 VAL H 4.000 . 4.000 2.540 2.225 2.732 . 0 0 "[ . 1 . 2]" 1
218 1 49 VAL H 1 49 VAL HB 3.500 . 3.500 2.520 2.472 2.592 . 0 0 "[ . 1 . 2]" 1
219 1 50 LYS H 1 51 CYS H 5.000 . 5.000 4.428 4.392 4.505 . 0 0 "[ . 1 . 2]" 1
220 1 28 TYR QD 1 50 LYS H 6.000 . 6.000 3.996 3.746 4.333 . 0 0 "[ . 1 . 2]" 1
221 1 49 VAL HA 1 50 LYS H 2.800 . 2.800 2.214 2.148 2.253 . 0 0 "[ . 1 . 2]" 1
222 1 49 VAL HB 1 50 LYS H 5.000 . 5.000 4.110 4.020 4.305 . 0 0 "[ . 1 . 2]" 1
223 1 50 LYS H 1 50 LYS QD 5.000 . 5.000 4.405 4.194 4.471 . 0 0 "[ . 1 . 2]" 1
224 1 50 LYS H 1 50 LYS QG 4.000 . 4.000 2.588 2.341 2.670 . 0 0 "[ . 1 . 2]" 1
225 1 51 CYS H 1 52 HIS H 5.000 . 5.000 4.391 4.388 4.393 . 0 0 "[ . 1 . 2]" 1
226 1 16 PHE QE 1 51 CYS H 6.000 . 6.000 4.255 3.837 4.599 . 0 0 "[ . 1 . 2]" 1
227 1 43 ARG HA 1 51 CYS H 3.500 . 3.500 3.306 3.280 3.340 . 0 0 "[ . 1 . 2]" 1
228 1 50 LYS HA 1 51 CYS H 2.800 . 2.800 2.201 2.183 2.216 . 0 0 "[ . 1 . 2]" 1
229 1 41 GLY QA 1 51 CYS H 5.000 . 5.000 4.492 4.481 4.500 . 0 0 "[ . 1 . 2]" 1
230 1 42 MET QB 1 51 CYS H 5.000 . 5.000 3.133 3.043 3.211 . 0 0 "[ . 1 . 2]" 1
231 1 50 LYS QB 1 51 CYS H . . 3.300 2.918 2.887 2.944 . 0 0 "[ . 1 . 2]" 1
232 1 50 LYS QG 1 51 CYS H 5.000 . 5.000 4.466 4.460 4.473 . 0 0 "[ . 1 . 2]" 1
233 1 52 HIS H 1 53 GLU H 5.000 . 5.000 4.550 4.518 4.575 . 0 0 "[ . 1 . 2]" 1
234 1 52 HIS H 1 52 HIS HD2 6.000 . 6.000 4.826 4.756 4.897 . 0 0 "[ . 1 . 2]" 1
235 1 52 HIS H 1 55 CYS H 5.000 . 5.000 3.867 3.758 4.082 . 0 0 "[ . 1 . 2]" 1
236 1 52 HIS H 1 55 CYS QB . . 3.500 2.046 1.975 2.179 . 0 0 "[ . 1 . 2]" 1
237 1 51 CYS QB 1 52 HIS H 3.300 . 3.300 2.083 2.059 2.165 . 0 0 "[ . 1 . 2]" 1
238 1 27 CYS QB 1 52 HIS H 5.500 . 5.500 3.314 3.195 3.421 . 0 0 "[ . 1 . 2]" 1
239 1 52 HIS HD2 1 53 GLU H 6.000 . 6.000 3.806 3.748 3.920 . 0 0 "[ . 1 . 2]" 1
240 1 53 GLU H 1 55 CYS H 5.000 . 5.000 4.035 3.847 4.170 . 0 0 "[ . 1 . 2]" 1
241 1 52 HIS HA 1 53 GLU H 2.800 . 2.800 2.579 2.534 2.649 . 0 0 "[ . 1 . 2]" 1
242 1 52 HIS QB 1 53 GLU H 4.000 . 4.000 2.097 1.983 2.181 . 0 0 "[ . 1 . 2]" 1
243 1 53 GLU H 1 53 GLU QB 3.300 . 3.300 2.134 2.047 2.242 . 0 0 "[ . 1 . 2]" 1
244 1 55 CYS H 1 57 ASP H 5.000 . 5.000 4.471 4.266 4.626 . 0 0 "[ . 1 . 2]" 1
245 1 55 CYS H 1 56 GLN H 2.800 . 2.800 2.687 2.539 2.765 . 0 0 "[ . 1 . 2]" 1
246 1 53 GLU HA 1 55 CYS H 5.000 . 5.000 4.784 4.581 5.004 0.004 20 0 "[ . 1 . 2]" 1
247 1 52 HIS QB 1 55 CYS H 3.300 . 3.300 2.403 2.337 2.551 . 0 0 "[ . 1 . 2]" 1
248 1 55 CYS H 1 55 CYS QB 3.300 . 3.300 2.300 2.195 2.547 . 0 0 "[ . 1 . 2]" 1
249 1 53 GLU QB 1 55 CYS H 5.500 . 5.500 4.678 4.383 4.823 . 0 0 "[ . 1 . 2]" 1
250 1 54 LYS QB 1 55 CYS H 4.000 . 4.000 3.032 2.423 3.499 . 0 0 "[ . 1 . 2]" 1
251 1 54 LYS QG 1 55 CYS H 4.000 . 4.000 2.699 1.952 3.581 . 0 0 "[ . 1 . 2]" 1
252 1 59 LEU H 1 60 ASN H 5.000 . 5.000 4.628 4.581 4.643 . 0 0 "[ . 1 . 2]" 1
253 1 57 ASP H 1 59 LEU H 5.000 . 5.000 3.777 3.668 3.891 . 0 0 "[ . 1 . 2]" 1
254 1 58 LEU H 1 59 LEU H . . 2.800 2.510 2.446 2.579 . 0 0 "[ . 1 . 2]" 1
255 1 57 ASP HA 1 59 LEU H 5.000 . 5.000 4.155 4.037 4.289 . 0 0 "[ . 1 . 2]" 1
256 1 56 GLN HA 1 59 LEU H 5.000 . 5.000 3.780 3.583 3.965 . 0 0 "[ . 1 . 2]" 1
257 1 29 GLU QG 1 59 LEU H 5.000 . 5.000 2.746 2.530 3.468 . 0 0 "[ . 1 . 2]" 1
258 1 60 ASN H 1 61 ALA H 5.000 . 5.000 4.533 4.385 4.631 . 0 0 "[ . 1 . 2]" 1
259 1 60 ASN H 1 60 ASN QD 5.500 . 5.500 3.722 1.989 4.680 . 0 0 "[ . 1 . 2]" 1
260 1 60 ASN H 1 60 ASN QB 3.500 . 3.500 2.354 2.072 2.709 . 0 0 "[ . 1 . 2]" 1
261 1 60 ASN HA 1 61 ALA H 2.800 . 2.800 2.377 2.140 2.742 . 0 0 "[ . 1 . 2]" 1
262 1 60 ASN QB 1 61 ALA H 4.000 . 4.000 2.771 1.953 3.486 . 0 0 "[ . 1 . 2]" 1
263 1 61 ALA H 1 61 ALA MB 3.300 . 3.300 2.318 2.049 2.687 . 0 0 "[ . 1 . 2]" 1
264 1 14 HIS HD2 1 62 ASP H 5.000 . 5.000 3.364 2.996 3.682 . 0 0 "[ . 1 . 2]" 1
265 1 61 ALA HA 1 62 ASP H 2.800 . 2.800 2.234 2.197 2.290 . 0 0 "[ . 1 . 2]" 1
266 1 13 GLN HA 1 62 ASP H 5.000 . 5.000 3.593 2.834 4.243 . 0 0 "[ . 1 . 2]" 1
267 1 61 ALA MB 1 62 ASP H 3.500 . 3.500 2.847 2.724 2.916 . 0 0 "[ . 1 . 2]" 1
268 1 14 HIS H 1 63 CYS H 5.000 . 5.000 4.223 3.756 4.521 . 0 0 "[ . 1 . 2]" 1
269 1 62 ASP HA 1 63 CYS H 2.800 . 2.800 2.781 2.558 2.811 0.011 10 0 "[ . 1 . 2]" 1
270 1 13 GLN HA 1 63 CYS H 5.000 . 5.000 3.398 2.791 3.976 . 0 0 "[ . 1 . 2]" 1
271 1 63 CYS H 1 63 CYS QB 3.300 . 3.300 2.280 2.112 2.482 . 0 0 "[ . 1 . 2]" 1
272 1 52 HIS HA 1 55 CYS H 5.000 . 5.000 4.719 4.590 4.913 . 0 0 "[ . 1 . 2]" 1
273 1 56 GLN H 1 57 ASP H 2.800 . 2.800 2.716 2.650 2.782 . 0 0 "[ . 1 . 2]" 1
274 1 56 GLN H 1 58 LEU H 5.000 . 5.000 3.996 3.929 4.058 . 0 0 "[ . 1 . 2]" 1
275 1 53 GLU HA 1 56 GLN H 5.000 . 5.000 4.120 3.944 4.192 . 0 0 "[ . 1 . 2]" 1
276 1 55 CYS HB3 1 56 GLN H 5.000 . 5.000 3.862 3.796 4.044 . 0 0 "[ . 1 . 2]" 1
277 1 56 GLN H 1 56 GLN QG 3.300 . 3.300 2.443 2.274 2.584 . 0 0 "[ . 1 . 2]" 1
278 1 56 GLN H 1 56 GLN QB 3.300 . 3.300 2.357 2.268 2.479 . 0 0 "[ . 1 . 2]" 1
279 1 57 ASP H 1 58 LEU H . . 2.800 2.270 2.205 2.403 . 0 0 "[ . 1 . 2]" 1
280 1 54 LYS HA 1 57 ASP H 5.000 . 5.000 3.852 3.758 3.981 . 0 0 "[ . 1 . 2]" 1
281 1 57 ASP H 1 57 ASP QB 3.300 . 3.300 2.253 2.119 2.526 . 0 0 "[ . 1 . 2]" 1
282 1 56 GLN HG2 1 57 ASP H 4.000 . 4.000 2.852 2.276 3.780 . 0 0 "[ . 1 . 2]" 1
283 1 56 GLN QB 1 57 ASP H 4.000 . 4.000 3.490 3.385 3.572 . 0 0 "[ . 1 . 2]" 1
284 1 56 GLN HA 1 58 LEU H 5.000 . 5.000 4.507 4.370 4.689 . 0 0 "[ . 1 . 2]" 1
285 1 57 ASP QB 1 58 LEU H 5.000 . 5.000 2.782 2.641 2.877 . 0 0 "[ . 1 . 2]" 1
286 1 29 GLU QG 1 58 LEU H 5.000 . 5.000 4.070 3.873 4.457 . 0 0 "[ . 1 . 2]" 1
287 1 58 LEU H 1 58 LEU QB 3.300 . 3.300 2.431 2.314 2.500 . 0 0 "[ . 1 . 2]" 1
288 1 42 MET ME 1 43 ARG H 5.500 . 5.500 2.655 2.576 2.746 . 0 0 "[ . 1 . 2]" 1
289 1 42 MET ME 1 56 GLN QE 4.500 . 4.500 2.759 2.300 3.204 . 0 0 "[ . 1 . 2]" 1
290 1 16 PHE QD 1 42 MET ME 4.500 . 4.500 3.355 3.345 3.361 . 0 0 "[ . 1 . 2]" 1
291 1 42 MET HA 1 42 MET ME 5.500 . 5.500 2.794 2.706 2.846 . 0 0 "[ . 1 . 2]" 1
292 1 17 GLU HA 1 42 MET ME 4.000 . 4.000 2.332 2.143 2.472 . 0 0 "[ . 1 . 2]" 1
293 1 16 PHE QB 1 42 MET ME 3.800 . 3.800 1.786 1.737 1.878 0.063 6 0 "[ . 1 . 2]" 1
294 1 18 VAL MG2 1 42 MET ME 4.500 . 4.500 3.104 3.051 3.126 . 0 0 "[ . 1 . 2]" 1
295 1 33 LEU H 1 33 LEU MD2 5.500 . 5.500 4.272 4.255 4.283 . 0 0 "[ . 1 . 2]" 1
296 1 25 THR H 1 33 LEU MD2 5.500 . 5.500 4.527 4.458 4.581 . 0 0 "[ . 1 . 2]" 1
297 1 26 TYR QE 1 33 LEU MD2 4.500 . 4.500 3.292 3.203 3.341 . 0 0 "[ . 1 . 2]" 1
298 1 33 LEU MD2 1 35 TRP QB 4.000 . 4.000 1.858 1.828 1.882 . 0 0 "[ . 1 . 2]" 1
299 1 25 THR H 1 33 LEU MD1 4.000 . 4.000 2.559 2.462 2.687 . 0 0 "[ . 1 . 2]" 1
300 1 26 TYR QE 1 33 LEU MD1 4.500 . 4.500 2.280 1.904 2.401 . 0 0 "[ . 1 . 2]" 1
301 1 26 TYR HA 1 33 LEU MD1 4.000 . 4.000 3.305 3.242 3.336 . 0 0 "[ . 1 . 2]" 1
302 1 33 LEU HA 1 33 LEU MD1 3.300 . 3.300 2.155 2.124 2.202 . 0 0 "[ . 1 . 2]" 1
303 1 24 PRO HA 1 33 LEU MD1 4.000 . 4.000 2.209 2.141 2.299 . 0 0 "[ . 1 . 2]" 1
304 1 33 LEU MD1 1 35 TRP QB 4.000 . 4.000 2.977 2.971 2.980 . 0 0 "[ . 1 . 2]" 1
305 1 34 LEU MD2 1 53 GLU H 5.500 . 5.500 3.838 3.698 3.961 . 0 0 "[ . 1 . 2]" 1
306 1 34 LEU MD2 1 52 HIS HD2 3.300 . 3.300 2.174 2.009 2.411 . 0 0 "[ . 1 . 2]" 1
307 1 34 LEU MD2 1 41 GLY QA 4.500 . 4.500 2.136 2.031 2.266 . 0 0 "[ . 1 . 2]" 1
308 1 34 LEU MD1 1 51 CYS HA 4.000 . 4.000 2.981 2.704 3.292 . 0 0 "[ . 1 . 2]" 1
309 1 25 THR HB 1 34 LEU MD1 4.000 . 4.000 2.638 2.400 2.969 . 0 0 "[ . 1 . 2]" 1
310 1 27 CYS HA 1 34 LEU MD1 4.000 . 4.000 2.590 2.421 2.742 . 0 0 "[ . 1 . 2]" 1
311 1 55 CYS HA 1 58 LEU MD1 3.300 . 3.300 1.970 1.875 2.215 . 0 0 "[ . 1 . 2]" 1
312 1 55 CYS QB 1 58 LEU MD1 5.500 . 5.500 3.607 3.312 3.816 . 0 0 "[ . 1 . 2]" 1
313 1 29 GLU QG 1 58 LEU MD1 5.500 . 5.500 3.633 3.284 3.792 . 0 0 "[ . 1 . 2]" 1
314 1 57 ASP QB 1 58 LEU MD2 5.500 . 5.500 4.064 3.983 4.084 . 0 0 "[ . 1 . 2]" 1
315 1 28 TYR QD 1 59 LEU MD1 4.500 . 4.500 3.344 3.338 3.349 . 0 0 "[ . 1 . 2]" 1
316 1 16 PHE HZ 1 59 LEU MD1 4.000 . 4.000 2.285 1.952 2.705 . 0 0 "[ . 1 . 2]" 1
317 1 56 GLN HA 1 59 LEU MD1 4.000 . 4.000 3.323 3.203 3.339 . 0 0 "[ . 1 . 2]" 1
318 1 55 CYS QB 1 59 LEU QD 6.000 . 6.000 3.559 3.440 3.866 . 0 0 "[ . 1 . 2]" 1
319 1 51 CYS QB 1 59 LEU QD 4.500 . 4.500 2.058 1.910 2.252 . 0 0 "[ . 1 . 2]" 1
320 1 29 GLU QG 1 59 LEU MD1 6.000 . 6.000 3.399 2.933 3.882 . 0 0 "[ . 1 . 2]" 1
321 1 49 VAL QG 1 59 LEU QD 7.000 . 7.000 1.968 1.768 2.191 0.032 6 0 "[ . 1 . 2]" 1
322 1 49 VAL MG1 1 59 LEU MD1 4.500 . 4.500 3.088 2.892 3.124 . 0 0 "[ . 1 . 2]" 1
323 1 43 ARG QG 1 44 CYS H . . 3.500 2.355 2.298 2.463 . 0 0 "[ . 1 . 2]" 1
324 1 43 ARG HA 1 43 ARG QG 4.000 . 4.000 2.665 2.644 2.707 . 0 0 "[ . 1 . 2]" 1
325 1 43 ARG QG 1 50 LYS QG 5.500 . 5.500 2.218 2.079 2.450 . 0 0 "[ . 1 . 2]" 1
326 1 18 VAL MG2 1 42 MET HA 5.500 . 5.500 4.543 4.494 4.584 . 0 0 "[ . 1 . 2]" 1
327 1 18 VAL MG1 1 42 MET HA 5.500 . 5.500 4.340 4.281 4.372 . 0 0 "[ . 1 . 2]" 1
328 1 18 VAL MG1 1 40 GLN QG 3.800 . 3.800 2.628 2.488 2.821 . 0 0 "[ . 1 . 2]" 1
329 1 28 TYR QD 1 49 VAL MG2 4.500 . 4.500 2.119 1.947 2.323 . 0 0 "[ . 1 . 2]" 1
330 1 16 PHE QE 1 49 VAL MG2 6.500 . 6.500 2.683 2.483 2.965 . 0 0 "[ . 1 . 2]" 1
331 1 28 TYR QE 1 49 VAL MG2 6.500 . 6.500 3.528 3.416 3.686 . 0 0 "[ . 1 . 2]" 1
332 1 28 TYR QB 1 49 VAL MG2 4.000 . 4.000 1.805 1.759 1.931 0.041 20 0 "[ . 1 . 2]" 1
333 1 16 PHE HZ 1 49 VAL MG1 5.500 . 5.500 2.359 1.978 2.943 . 0 0 "[ . 1 . 2]" 1
334 1 44 CYS QB 1 49 VAL MG1 4.000 . 4.000 1.782 1.749 1.841 0.051 7 0 "[ . 1 . 2]" 1
335 1 20 THR MG 1 40 GLN HA 5.500 . 5.500 2.104 1.964 2.272 . 0 0 "[ . 1 . 2]" 1
336 1 20 THR HA 1 20 THR MG 3.300 . 3.300 2.277 2.182 2.413 . 0 0 "[ . 1 . 2]" 1
337 1 20 THR MG 1 39 ARG QD 4.500 . 4.500 2.004 1.671 2.823 0.129 11 0 "[ . 1 . 2]" 1
338 1 20 THR MG 1 40 GLN QG 5.500 . 5.500 3.093 2.193 3.611 . 0 0 "[ . 1 . 2]" 1
339 1 20 THR MG 1 40 GLN QB 5.500 . 5.500 2.968 2.628 3.193 . 0 0 "[ . 1 . 2]" 1
340 1 20 THR MG 1 39 ARG QB 4.500 . 4.500 2.940 2.666 3.177 . 0 0 "[ . 1 . 2]" 1
341 1 20 THR MG 1 39 ARG QG 4.000 . 4.000 2.258 1.905 2.555 . 0 0 "[ . 1 . 2]" 1
342 1 23 THR HA 1 23 THR MG 3.300 . 3.300 2.292 2.184 2.441 . 0 0 "[ . 1 . 2]" 1
343 1 23 THR MG 1 24 PRO QD 4.500 . 4.500 2.770 2.411 3.259 . 0 0 "[ . 1 . 2]" 1
344 1 19 TRP HZ3 1 25 THR MG 4.000 . 4.000 3.281 3.204 3.338 . 0 0 "[ . 1 . 2]" 1
345 1 25 THR HA 1 25 THR MG 3.300 . 3.300 2.464 2.416 2.497 . 0 0 "[ . 1 . 2]" 1
346 1 25 THR HG1 1 50 LYS QE 5.500 . 5.500 2.784 2.265 3.561 . 0 0 "[ . 1 . 2]" 1
347 1 25 THR MG 1 50 LYS QD 4.500 . 4.500 3.317 3.125 3.346 . 0 0 "[ . 1 . 2]" 1
348 1 25 THR MG 1 34 LEU MD1 4.500 . 4.500 2.458 2.290 2.704 . 0 0 "[ . 1 . 2]" 1
349 1 15 ASN QD 1 45 THR MG 3.800 . 3.800 2.154 1.867 2.569 . 0 0 "[ . 1 . 2]" 1
350 1 17 GLU HA 1 45 THR MG 5.500 . 5.500 4.462 4.320 4.581 . 0 0 "[ . 1 . 2]" 1
351 1 15 ASN QB 1 45 THR MG 6.000 . 6.000 2.809 2.381 3.237 . 0 0 "[ . 1 . 2]" 1
352 1 17 GLU QG 1 45 THR MG 4.000 . 4.000 1.828 1.728 1.879 0.072 12 0 "[ . 1 . 2]" 1
353 1 17 GLU QB 1 45 THR MG 4.500 . 4.500 2.564 2.375 2.801 . 0 0 "[ . 1 . 2]" 1
354 1 22 THR HA 1 22 THR MG 3.300 . 3.300 2.248 2.185 2.301 . 0 0 "[ . 1 . 2]" 1
355 1 20 THR HB 1 22 THR MG 5.500 . 5.500 3.986 3.836 4.248 . 0 0 "[ . 1 . 2]" 1
356 1 20 THR MG 1 22 THR MG 6.000 . 6.000 4.010 3.995 4.028 . 0 0 "[ . 1 . 2]" 1
357 1 21 ALA MB 1 35 TRP HE3 4.000 . 4.000 3.145 3.037 3.255 . 0 0 "[ . 1 . 2]" 1
358 1 19 TRP HZ2 1 21 ALA MB 4.000 . 4.000 2.641 2.262 2.891 . 0 0 "[ . 1 . 2]" 1
359 1 19 TRP HH2 1 21 ALA MB 4.000 . 4.000 2.181 2.036 2.274 . 0 0 "[ . 1 . 2]" 1
360 1 19 TRP HZ3 1 21 ALA MB 4.000 . 4.000 3.284 3.183 3.335 . 0 0 "[ . 1 . 2]" 1
361 1 21 ALA MB 1 35 TRP HZ3 5.500 . 5.500 1.880 1.829 1.952 . 0 0 "[ . 1 . 2]" 1
362 1 21 ALA MB 1 25 THR HB 4.000 . 4.000 2.351 2.208 2.467 . 0 0 "[ . 1 . 2]" 1
363 1 21 ALA MB 1 39 ARG QB 4.500 . 4.500 2.764 2.430 3.121 . 0 0 "[ . 1 . 2]" 1
364 1 28 TYR QE 1 59 LEU MD2 6.500 . 6.500 4.822 4.808 4.825 . 0 0 "[ . 1 . 2]" 1
365 1 19 TRP HZ2 1 50 LYS QE 4.000 . 4.000 2.436 2.286 2.779 . 0 0 "[ . 1 . 2]" 1
366 1 28 TYR QD 1 59 LEU MD2 4.500 . 4.500 3.211 3.074 3.327 . 0 0 "[ . 1 . 2]" 1
367 1 16 PHE HZ 1 59 LEU MD2 4.000 . 4.000 2.237 1.981 2.689 . 0 0 "[ . 1 . 2]" 1
368 1 29 GLU HA 1 59 LEU MD2 5.500 . 5.500 3.965 3.578 4.451 . 0 0 "[ . 1 . 2]" 1
369 1 59 LEU HA 1 59 LEU MD2 4.000 . 4.000 3.065 2.884 3.225 . 0 0 "[ . 1 . 2]" 1
370 1 28 TYR QB 1 59 LEU MD2 6.000 . 6.000 3.315 2.920 3.595 . 0 0 "[ . 1 . 2]" 1
371 1 49 VAL MG1 1 59 LEU MD2 4.500 . 4.500 3.098 2.939 3.126 . 0 0 "[ . 1 . 2]" 1
372 1 26 TYR QE 1 33 LEU HG 6.000 . 6.000 4.406 4.292 4.462 . 0 0 "[ . 1 . 2]" 1
373 1 33 LEU HA 1 33 LEU HG 2.800 . 2.800 2.843 2.829 2.855 0.055 11 0 "[ . 1 . 2]" 1
374 1 33 LEU HG 1 35 TRP QB 4.000 . 4.000 1.976 1.958 1.991 . 0 0 "[ . 1 . 2]" 1
375 1 34 LEU HG 1 52 HIS HD2 5.000 . 5.000 3.181 2.984 3.361 . 0 0 "[ . 1 . 2]" 1
376 1 34 LEU HA 1 34 LEU HG 2.800 . 2.800 2.363 2.282 2.441 . 0 0 "[ . 1 . 2]" 1
377 1 58 LEU H 1 58 LEU HG 2.800 . 2.800 2.348 2.215 2.571 . 0 0 "[ . 1 . 2]" 1
378 1 29 GLU QG 1 58 LEU HG 5.500 . 5.500 4.909 4.904 4.915 . 0 0 "[ . 1 . 2]" 1
379 1 18 VAL H 1 18 VAL HB 3.500 . 3.500 2.661 2.641 2.675 . 0 0 "[ . 1 . 2]" 1
380 1 18 VAL HA 1 42 MET HA 2.800 . 2.800 2.811 2.808 2.814 0.014 5 0 "[ . 1 . 2]" 1
381 1 27 CYS HA 1 51 CYS HA . . 2.800 2.357 2.321 2.389 . 0 0 "[ . 1 . 2]" 1
382 1 16 PHE HA 1 44 CYS HA 3.500 . 3.500 2.191 2.097 2.351 . 0 0 "[ . 1 . 2]" 1
383 1 20 THR HA 1 40 GLN HA 2.800 . 2.800 1.831 1.800 1.876 0.000 15 0 "[ . 1 . 2]" 1
384 1 26 TYR HA 1 33 LEU HA 5.000 . 5.000 2.005 1.980 2.035 . 0 0 "[ . 1 . 2]" 1
385 1 14 HIS H 1 16 PHE QE 6.000 . 6.000 4.077 3.782 4.294 . 0 0 "[ . 1 . 2]" 1
386 1 15 ASN H 1 16 PHE QD 6.000 . 6.000 5.375 5.360 5.384 . 0 0 "[ . 1 . 2]" 1
387 1 15 ASN H 1 63 CYS QB 5.500 . 5.500 4.116 3.587 4.555 . 0 0 "[ . 1 . 2]" 1
388 1 16 PHE H 1 45 THR H 5.000 . 5.000 4.703 4.583 4.950 . 0 0 "[ . 1 . 2]" 1
389 1 14 HIS QB 1 16 PHE H 5.500 . 5.500 3.340 3.269 3.472 . 0 0 "[ . 1 . 2]" 1
390 1 16 PHE H 1 42 MET ME 5.500 . 5.500 4.275 4.250 4.333 . 0 0 "[ . 1 . 2]" 1
391 1 17 GLU H 1 42 MET ME . . 4.000 2.704 2.456 2.886 . 0 0 "[ . 1 . 2]" 1
392 1 18 VAL H 1 42 MET ME . . 4.000 3.175 3.088 3.247 . 0 0 "[ . 1 . 2]" 1
393 1 19 TRP H 1 42 MET QB 5.500 . 5.500 4.395 4.332 4.454 . 0 0 "[ . 1 . 2]" 1
394 1 19 TRP HH2 1 21 ALA H 5.000 . 5.000 4.431 4.250 4.575 . 0 0 "[ . 1 . 2]" 1
395 1 19 TRP HE3 1 21 ALA H 5.000 . 5.000 4.607 4.473 4.757 . 0 0 "[ . 1 . 2]" 1
396 1 21 ALA H 1 39 ARG HA 5.000 . 5.000 4.706 4.591 4.872 . 0 0 "[ . 1 . 2]" 1
397 1 21 ALA H 1 39 ARG QG 5.500 . 5.500 4.455 3.841 4.818 . 0 0 "[ . 1 . 2]" 1
398 1 23 THR H 1 35 TRP HH2 6.000 . 6.000 3.681 3.488 3.914 . 0 0 "[ . 1 . 2]" 1
399 1 21 ALA HA 1 23 THR H 5.000 . 5.000 3.473 3.423 3.556 . 0 0 "[ . 1 . 2]" 1
400 1 25 THR H 1 35 TRP HE3 5.000 . 5.000 3.605 3.384 3.786 . 0 0 "[ . 1 . 2]" 1
401 1 27 CYS H 1 52 HIS HE1 5.000 . 5.000 3.846 3.700 3.965 . 0 0 "[ . 1 . 2]" 1
402 1 28 TYR H 1 59 LEU MD1 5.500 . 5.500 3.540 3.128 3.795 . 0 0 "[ . 1 . 2]" 1
403 1 27 CYS HA 1 30 CYS H 5.000 . 5.000 4.724 4.703 4.751 . 0 0 "[ . 1 . 2]" 1
404 1 32 GLY H 1 52 HIS HE1 3.500 . 3.500 3.518 3.504 3.526 0.026 5 0 "[ . 1 . 2]" 1
405 1 33 LEU H 1 52 HIS HE1 5.000 . 5.000 4.737 4.634 4.859 . 0 0 "[ . 1 . 2]" 1
406 1 26 TYR QE 1 33 LEU H 6.000 . 6.000 3.514 3.450 3.631 . 0 0 "[ . 1 . 2]" 1
407 1 24 PRO HA 1 34 LEU H 5.000 . 5.000 4.387 4.295 4.471 . 0 0 "[ . 1 . 2]" 1
408 1 35 TRP H 1 52 HIS HD2 6.000 . 6.000 6.013 6.007 6.022 0.022 8 0 "[ . 1 . 2]" 1
409 1 34 LEU HA 1 35 TRP H 2.800 . 2.800 2.794 2.736 2.814 0.014 12 0 "[ . 1 . 2]" 1
410 1 24 PRO HA 1 35 TRP H 5.000 . 5.000 4.920 4.813 5.000 0.000 16 0 "[ . 1 . 2]" 1
411 1 20 THR MG 1 40 GLN H 5.500 . 5.500 2.878 2.796 2.954 . 0 0 "[ . 1 . 2]" 1
412 1 19 TRP HE3 1 41 GLY H 5.000 . 5.000 3.993 3.729 4.122 . 0 0 "[ . 1 . 2]" 1
413 1 40 GLN HA 1 41 GLY H 2.800 . 2.800 2.315 2.213 2.364 . 0 0 "[ . 1 . 2]" 1
414 1 19 TRP HE3 1 42 MET H 5.000 . 5.000 2.911 2.784 3.076 . 0 0 "[ . 1 . 2]" 1
415 1 34 LEU MD2 1 42 MET H 5.500 . 5.500 3.053 2.969 3.109 . 0 0 "[ . 1 . 2]" 1
416 1 43 ARG HA 1 44 CYS H 2.800 . 2.800 2.203 2.193 2.215 . 0 0 "[ . 1 . 2]" 1
417 1 43 ARG QD 1 44 CYS H 5.500 . 5.500 4.449 4.336 4.546 . 0 0 "[ . 1 . 2]" 1
418 1 43 ARG QB 1 44 CYS H 4.000 . 4.000 3.586 3.577 3.596 . 0 0 "[ . 1 . 2]" 1
419 1 46 GLU QG 1 48 GLY H 5.500 . 5.500 4.913 4.903 4.916 . 0 0 "[ . 1 . 2]" 1
420 1 46 GLU QB 1 48 GLY H 5.500 . 5.500 4.406 4.353 4.445 . 0 0 "[ . 1 . 2]" 1
421 1 43 ARG QG 1 48 GLY H 5.000 . 5.000 3.952 3.908 4.060 . 0 0 "[ . 1 . 2]" 1
422 1 28 TYR QB 1 50 LYS H 5.000 . 5.000 2.849 2.665 3.247 . 0 0 "[ . 1 . 2]" 1
423 1 34 LEU HG 1 52 HIS H 5.000 . 5.000 4.647 4.502 4.812 . 0 0 "[ . 1 . 2]" 1
424 1 44 CYS HA 1 47 CYS H 5.000 . 5.000 4.816 4.789 4.857 . 0 0 "[ . 1 . 2]" 1
425 1 55 CYS H 1 58 LEU MD1 5.500 . 5.500 3.528 3.175 3.984 . 0 0 "[ . 1 . 2]" 1
426 1 52 HIS H 1 56 GLN H 6.000 . 6.000 4.224 3.933 4.420 . 0 0 "[ . 1 . 2]" 1
427 1 51 CYS QB 1 56 GLN H 6.500 . 6.500 3.532 3.192 3.790 . 0 0 "[ . 1 . 2]" 1
428 1 19 TRP HE1 1 43 ARG QD 5.000 . 5.000 4.235 4.034 4.399 . 0 0 "[ . 1 . 2]" 1
429 1 15 ASN QD 1 45 THR HB 5.500 . 5.500 3.860 3.281 4.511 . 0 0 "[ . 1 . 2]" 1
430 1 15 ASN QD 1 46 GLU QG 6.000 . 6.000 4.198 3.491 4.628 . 0 0 "[ . 1 . 2]" 1
431 1 18 VAL MG1 1 40 GLN QE 4.000 . 4.000 2.315 1.880 2.875 . 0 0 "[ . 1 . 2]" 1
432 1 16 PHE QB 1 56 GLN QE 6.000 . 6.000 4.108 3.397 4.556 . 0 0 "[ . 1 . 2]" 1
433 1 53 GLU QG 1 56 GLN QE 4.500 . 4.500 3.053 2.493 3.575 . 0 0 "[ . 1 . 2]" 1
434 1 18 VAL HA 1 42 MET ME 4.000 . 4.000 3.337 3.333 3.341 . 0 0 "[ . 1 . 2]" 1
435 1 42 MET ME 1 53 GLU HA 5.500 . 5.500 4.587 4.585 4.590 . 0 0 "[ . 1 . 2]" 1
436 1 24 PRO QD 1 33 LEU MD1 6.000 . 6.000 4.343 4.263 4.420 . 0 0 "[ . 1 . 2]" 1
437 1 58 LEU HA 1 58 LEU MD2 3.300 . 3.300 2.430 2.288 2.536 . 0 0 "[ . 1 . 2]" 1
438 1 14 HIS HD2 1 59 LEU MD1 6.500 . 6.500 4.809 4.470 5.088 . 0 0 "[ . 1 . 2]" 1
439 1 29 GLU HA 1 59 LEU MD1 5.500 . 5.500 3.072 2.743 3.400 . 0 0 "[ . 1 . 2]" 1
440 1 29 GLU QB 1 59 LEU MD1 6.000 . 6.000 2.034 1.942 2.339 . 0 0 "[ . 1 . 2]" 1
441 1 18 VAL MG1 1 20 THR H 5.500 . 5.500 4.422 4.251 4.561 . 0 0 "[ . 1 . 2]" 1
442 1 44 CYS QB 1 49 VAL MG2 6.000 . 6.000 3.994 3.925 4.091 . 0 0 "[ . 1 . 2]" 1
443 1 49 VAL H 1 49 VAL MG1 4.000 . 4.000 2.271 2.193 2.360 . 0 0 "[ . 1 . 2]" 1
444 1 16 PHE QE 1 49 VAL MG1 4.500 . 4.500 1.870 1.822 1.908 . 0 0 "[ . 1 . 2]" 1
445 1 28 TYR QB 1 49 VAL MG1 6.000 . 6.000 3.939 3.852 4.091 . 0 0 "[ . 1 . 2]" 1
446 1 20 THR MG 1 22 THR HA 5.500 . 5.500 4.159 4.066 4.236 . 0 0 "[ . 1 . 2]" 1
447 1 20 THR MG 1 38 ALA MB 7.000 . 7.000 4.871 4.867 4.875 . 0 0 "[ . 1 . 2]" 1
448 1 20 THR MG 1 22 THR HG1 6.000 . 6.000 3.974 3.971 3.977 . 0 0 "[ . 1 . 2]" 1
449 1 19 TRP HZ2 1 25 THR MG 4.000 . 4.000 3.242 3.017 3.335 . 0 0 "[ . 1 . 2]" 1
450 1 19 TRP HH2 1 25 THR MG 3.300 . 3.300 1.966 1.910 2.086 . 0 0 "[ . 1 . 2]" 1
451 1 19 TRP HE3 1 25 THR MG 5.500 . 5.500 5.093 5.017 5.146 . 0 0 "[ . 1 . 2]" 1
452 1 25 THR MG 1 27 CYS HA 5.500 . 5.500 4.240 4.075 4.293 . 0 0 "[ . 1 . 2]" 1
453 1 19 TRP HE3 1 21 ALA MB 5.500 . 5.500 4.461 4.367 4.535 . 0 0 "[ . 1 . 2]" 1
454 1 21 ALA MB 1 25 THR HA 5.500 . 5.500 4.593 4.559 4.611 . 0 0 "[ . 1 . 2]" 1
455 1 26 TYR HA 1 26 TYR QD 3.300 . 3.300 2.217 2.107 2.615 . 0 0 "[ . 1 . 2]" 1
456 1 26 TYR QD 1 33 LEU MD1 4.500 . 4.500 2.429 1.851 2.584 . 0 0 "[ . 1 . 2]" 1
457 1 25 THR HA 1 26 TYR QE 6.000 . 6.000 5.294 5.177 5.350 . 0 0 "[ . 1 . 2]" 1
458 1 26 TYR QE 1 33 LEU HA 4.000 . 4.000 3.589 3.581 3.595 . 0 0 "[ . 1 . 2]" 1
459 1 26 TYR QE 1 32 GLY QA 6.500 . 6.500 4.786 3.862 5.057 . 0 0 "[ . 1 . 2]" 1
460 1 26 TYR QE 1 33 LEU QB 4.500 . 4.500 2.024 1.938 2.321 . 0 0 "[ . 1 . 2]" 1
461 1 28 TYR HA 1 28 TYR QD 4.000 . 4.000 2.424 2.237 2.719 . 0 0 "[ . 1 . 2]" 1
462 1 28 TYR QD 1 49 VAL MG1 6.500 . 6.500 4.280 4.038 4.589 . 0 0 "[ . 1 . 2]" 1
463 1 28 TYR QE 1 49 VAL HA 6.000 . 6.000 4.818 4.601 5.002 . 0 0 "[ . 1 . 2]" 1
464 1 16 PHE QD 1 43 ARG HA 6.000 . 6.000 2.783 2.508 3.059 . 0 0 "[ . 1 . 2]" 1
465 1 16 PHE HA 1 16 PHE QD 4.000 . 4.000 2.202 2.048 2.437 . 0 0 "[ . 1 . 2]" 1
466 1 16 PHE QD 1 44 CYS HA 6.000 . 6.000 3.222 2.981 3.531 . 0 0 "[ . 1 . 2]" 1
467 1 14 HIS QB 1 16 PHE QD 6.000 . 6.000 2.932 2.619 3.160 . 0 0 "[ . 1 . 2]" 1
468 1 16 PHE QD 1 42 MET QG 6.500 . 6.500 4.911 4.817 4.977 . 0 0 "[ . 1 . 2]" 1
469 1 16 PHE QD 1 51 CYS HG 4.000 . 4.000 3.355 3.066 3.559 . 0 0 "[ . 1 . 2]" 1
470 1 16 PHE QD 1 49 VAL MG1 4.500 . 4.500 3.357 3.351 3.363 . 0 0 "[ . 1 . 2]" 1
471 1 14 HIS HD2 1 16 PHE QE . . 4.000 2.986 2.784 3.290 . 0 0 "[ . 1 . 2]" 1
472 1 14 HIS QB 1 16 PHE QE 4.500 . 4.500 2.509 2.278 2.645 . 0 0 "[ . 1 . 2]" 1
473 1 16 PHE QE 1 56 GLN QB 6.500 . 6.500 4.147 3.715 4.537 . 0 0 "[ . 1 . 2]" 1
474 1 16 PHE QE 1 51 CYS HG 4.000 . 4.000 2.798 2.321 3.563 . 0 0 "[ . 1 . 2]" 1
475 1 16 PHE QE 1 59 LEU MD2 6.500 . 6.500 3.135 2.420 3.601 . 0 0 "[ . 1 . 2]" 1
476 1 14 HIS HD2 1 16 PHE HZ 5.000 . 5.000 3.577 3.190 4.170 . 0 0 "[ . 1 . 2]" 1
477 1 14 HIS QB 1 16 PHE HZ 5.000 . 5.000 3.205 2.934 3.436 . 0 0 "[ . 1 . 2]" 1
478 1 16 PHE HZ 1 59 LEU QB 5.500 . 5.500 2.913 2.507 3.318 . 0 0 "[ . 1 . 2]" 1
479 1 16 PHE HZ 1 51 CYS HG 5.000 . 5.000 3.869 3.007 4.715 . 0 0 "[ . 1 . 2]" 1
480 1 19 TRP HD1 1 43 ARG QD 4.000 . 4.000 3.478 3.246 3.569 . 0 0 "[ . 1 . 2]" 1
481 1 19 TRP HZ2 1 25 THR HB 3.500 . 3.500 3.539 3.534 3.545 0.045 4 0 "[ . 1 . 2]" 1
482 1 19 TRP HZ2 1 21 ALA HA 3.500 . 3.500 2.260 2.172 2.369 . 0 0 "[ . 1 . 2]" 1
483 1 19 TRP HH2 1 25 THR HB 5.000 . 5.000 1.994 1.970 2.024 . 0 0 "[ . 1 . 2]" 1
484 1 19 TRP HH2 1 21 ALA HA . . 3.500 3.537 3.524 3.557 0.057 11 0 "[ . 1 . 2]" 1
485 1 19 TRP HH2 1 50 LYS QE . . 5.000 3.536 3.196 4.119 . 0 0 "[ . 1 . 2]" 1
486 1 24 PRO HA 1 35 TRP HD1 5.000 . 5.000 5.016 5.005 5.022 0.022 5 0 "[ . 1 . 2]" 1
487 1 24 PRO QD 1 35 TRP HZ2 5.500 . 5.500 3.295 3.091 3.521 . 0 0 "[ . 1 . 2]" 1
488 1 23 THR HA 1 35 TRP HH2 3.500 . 3.500 3.176 2.924 3.501 0.001 8 0 "[ . 1 . 2]" 1
489 1 35 TRP HH2 1 39 ARG HA 5.000 . 5.000 5.028 5.019 5.040 0.040 15 0 "[ . 1 . 2]" 1
490 1 24 PRO QD 1 35 TRP HH2 5.000 . 5.000 4.238 4.010 4.456 . 0 0 "[ . 1 . 2]" 1
491 1 21 ALA MB 1 35 TRP HH2 5.500 . 5.500 3.642 3.575 3.760 . 0 0 "[ . 1 . 2]" 1
492 1 14 HIS HD2 1 61 ALA HA 5.000 . 5.000 2.089 1.971 2.300 . 0 0 "[ . 1 . 2]" 1
493 1 14 HIS HD2 1 61 ALA MB 4.000 . 4.000 3.317 3.128 3.336 . 0 0 "[ . 1 . 2]" 1
494 1 52 HIS HA 1 52 HIS HD2 3.500 . 3.500 2.977 2.872 3.049 . 0 0 "[ . 1 . 2]" 1
495 1 34 LEU QB 1 52 HIS HD2 5.500 . 5.500 3.658 3.403 3.959 . 0 0 "[ . 1 . 2]" 1
496 1 14 HIS HD2 1 59 LEU MD2 5.500 . 5.500 2.979 2.666 3.338 . 0 0 "[ . 1 . 2]" 1
497 1 29 GLU QB 1 59 LEU MD2 6.000 . 6.000 3.994 3.613 4.192 . 0 0 "[ . 1 . 2]" 1
498 1 58 LEU HA 1 58 LEU HG 2.800 . 2.800 2.813 2.805 2.824 0.024 1 0 "[ . 1 . 2]" 1
499 1 16 PHE QE 1 49 VAL HB 6.000 . 6.000 4.392 4.259 4.604 . 0 0 "[ . 1 . 2]" 1
500 1 13 GLN HA 1 61 ALA MB 4.000 . 4.000 2.149 1.885 3.315 . 0 0 "[ . 1 . 2]" 1
501 1 20 THR HA 1 40 GLN QE 5.500 . 5.500 4.542 3.921 4.901 . 0 0 "[ . 1 . 2]" 1
502 1 20 THR HA 1 40 GLN QG 5.000 . 5.000 2.966 2.784 3.235 . 0 0 "[ . 1 . 2]" 1
503 1 20 THR HA 1 40 GLN QB 5.000 . 5.000 3.984 3.896 4.065 . 0 0 "[ . 1 . 2]" 1
504 1 23 THR HA 1 24 PRO QD 2.800 . 2.800 2.172 2.109 2.237 . 0 0 "[ . 1 . 2]" 1
505 1 27 CYS HA 1 28 TYR QD 6.000 . 6.000 5.116 5.022 5.207 . 0 0 "[ . 1 . 2]" 1
506 1 27 CYS HA 1 51 CYS QB 5.000 . 5.000 3.730 3.638 3.789 . 0 0 "[ . 1 . 2]" 1
507 1 27 CYS H 1 31 GLU HA 5.000 . 5.000 3.172 3.091 3.271 . 0 0 "[ . 1 . 2]" 1
508 1 26 TYR QD 1 31 GLU HA 6.000 . 6.000 4.521 3.098 4.844 . 0 0 "[ . 1 . 2]" 1
509 1 27 CYS QB 1 31 GLU HA . . 5.000 3.668 3.543 3.757 . 0 0 "[ . 1 . 2]" 1
510 1 26 TYR QB 1 31 GLU HA 4.000 . 4.000 2.716 2.612 2.833 . 0 0 "[ . 1 . 2]" 1
511 1 31 GLU HA 1 31 GLU QG 3.300 . 3.300 2.498 2.372 2.821 . 0 0 "[ . 1 . 2]" 1
512 1 27 CYS H 1 33 LEU HA 5.000 . 5.000 3.856 3.819 3.893 . 0 0 "[ . 1 . 2]" 1
513 1 26 TYR QD 1 33 LEU HA 4.000 . 4.000 2.056 1.954 2.565 . 0 0 "[ . 1 . 2]" 1
514 1 37 ILE HA 1 37 ILE MG 3.300 . 3.300 2.258 2.211 2.309 . 0 0 "[ . 1 . 2]" 1
515 1 19 TRP HE3 1 41 GLY QA 5.500 . 5.500 2.843 2.781 2.950 . 0 0 "[ . 1 . 2]" 1
516 1 19 TRP HZ3 1 41 GLY QA 5.500 . 5.500 2.778 2.626 2.896 . 0 0 "[ . 1 . 2]" 1
517 1 16 PHE QD 1 42 MET HA 6.000 . 6.000 4.801 4.515 5.032 . 0 0 "[ . 1 . 2]" 1
518 1 16 PHE QB 1 42 MET HA 5.500 . 5.500 4.445 4.377 4.519 . 0 0 "[ . 1 . 2]" 1
519 1 19 TRP QB 1 42 MET HA 4.000 . 4.000 3.213 3.119 3.296 . 0 0 "[ . 1 . 2]" 1
520 1 16 PHE QE 1 43 ARG HA 6.000 . 6.000 3.405 3.004 3.802 . 0 0 "[ . 1 . 2]" 1
521 1 43 ARG HA 1 50 LYS QG . . 4.000 3.564 3.533 3.573 . 0 0 "[ . 1 . 2]" 1
522 1 45 THR HA 1 48 GLY H 5.000 . 5.000 4.150 3.996 4.245 . 0 0 "[ . 1 . 2]" 1
523 1 45 THR HA 1 45 THR MG 3.300 . 3.300 2.521 2.327 2.594 . 0 0 "[ . 1 . 2]" 1
524 1 42 MET H 1 51 CYS HA 5.000 . 5.000 4.571 4.537 4.607 . 0 0 "[ . 1 . 2]" 1
525 1 27 CYS QB 1 51 CYS HA 4.000 . 4.000 3.169 3.042 3.300 . 0 0 "[ . 1 . 2]" 1
526 1 53 GLU HA 1 56 GLN QE 4.000 . 4.000 2.822 2.212 3.571 . 0 0 "[ . 1 . 2]" 1
527 1 53 GLU HA 1 56 GLN QB 4.000 . 4.000 3.564 3.539 3.569 . 0 0 "[ . 1 . 2]" 1
528 1 54 LYS HA 1 56 GLN H 5.000 . 5.000 3.793 3.698 3.994 . 0 0 "[ . 1 . 2]" 1
529 1 55 CYS HA 1 58 LEU H 5.000 . 5.000 2.836 2.769 2.907 . 0 0 "[ . 1 . 2]" 1
530 1 55 CYS HA 1 58 LEU QB 4.000 . 4.000 2.086 1.982 2.276 . 0 0 "[ . 1 . 2]" 1
531 1 16 PHE HZ 1 56 GLN HA 5.000 . 5.000 4.341 3.924 4.783 . 0 0 "[ . 1 . 2]" 1
532 1 51 CYS HG 1 56 GLN HA 3.500 . 3.500 3.165 2.577 3.443 . 0 0 "[ . 1 . 2]" 1
533 1 35 TRP HE3 1 39 ARG QB 5.500 . 5.500 3.080 3.066 3.104 . 0 0 "[ . 1 . 2]" 1
534 1 35 TRP HH2 1 39 ARG QB 4.000 . 4.000 2.834 2.784 2.860 . 0 0 "[ . 1 . 2]" 1
535 1 20 THR HA 1 39 ARG QB 5.500 . 5.500 4.615 4.477 4.712 . 0 0 "[ . 1 . 2]" 1
536 1 22 THR MG 1 39 ARG QD 6.000 . 6.000 4.079 3.876 4.324 . 0 0 "[ . 1 . 2]" 1
537 1 19 TRP HH2 1 50 LYS QB 5.500 . 5.500 3.121 3.034 3.193 . 0 0 "[ . 1 . 2]" 1
538 1 19 TRP QB 1 43 ARG QB 4.000 . 4.000 2.033 1.956 2.079 . 0 0 "[ . 1 . 2]" 1
539 1 43 ARG QB 1 50 LYS QG 6.000 . 6.000 2.966 2.918 3.046 . 0 0 "[ . 1 . 2]" 1
540 1 19 TRP HE3 1 43 ARG QB 4.000 . 4.000 2.972 2.945 3.022 . 0 0 "[ . 1 . 2]" 1
541 1 43 ARG QG 1 48 GLY QA 6.000 . 6.000 2.768 2.553 2.904 . 0 0 "[ . 1 . 2]" 1
542 1 19 TRP QB 1 43 ARG QD 4.000 . 4.000 2.886 2.616 2.987 . 0 0 "[ . 1 . 2]" 1
543 1 43 ARG QD 1 50 LYS QG 6.000 . 6.000 3.716 3.500 3.952 . 0 0 "[ . 1 . 2]" 1
544 1 19 TRP HE3 1 43 ARG QD 5.500 . 5.500 4.865 4.722 4.908 . 0 0 "[ . 1 . 2]" 1
545 1 19 TRP HH2 1 50 LYS QG 5.000 . 5.000 4.190 4.130 4.244 . 0 0 "[ . 1 . 2]" 1
546 1 19 TRP HZ3 1 50 LYS QG 5.000 . 5.000 4.485 4.475 4.495 . 0 0 "[ . 1 . 2]" 1
547 1 50 LYS HA 1 50 LYS QG 3.500 . 3.500 2.670 2.652 2.692 . 0 0 "[ . 1 . 2]" 1
548 1 50 LYS QD 1 51 CYS H 5.000 . 5.000 4.472 4.462 4.482 . 0 0 "[ . 1 . 2]" 1
549 1 19 TRP HZ2 1 50 LYS QD 5.000 . 5.000 3.156 3.129 3.175 . 0 0 "[ . 1 . 2]" 1
550 1 19 TRP HH2 1 50 LYS QD 4.000 . 4.000 3.139 3.099 3.159 . 0 0 "[ . 1 . 2]" 1
551 1 19 TRP HZ3 1 50 LYS QD 5.000 . 5.000 3.133 3.116 3.153 . 0 0 "[ . 1 . 2]" 1
552 1 43 ARG HA 1 50 LYS QD 5.000 . 5.000 3.669 3.568 3.733 . 0 0 "[ . 1 . 2]" 1
553 1 27 CYS QB 1 52 HIS HE1 3.500 . 3.500 2.552 2.504 2.606 . 0 0 "[ . 1 . 2]" 1
554 1 27 CYS QB 1 30 CYS QB 5.500 . 5.500 4.165 4.036 4.299 . 0 0 "[ . 1 . 2]" 1
555 1 44 CYS QB 1 47 CYS H 5.000 . 5.000 2.754 2.706 2.788 . 0 0 "[ . 1 . 2]" 1
556 1 16 PHE QE 1 44 CYS QB 4.000 . 4.000 2.938 2.728 3.170 . 0 0 "[ . 1 . 2]" 1
557 1 51 CYS QB 1 59 LEU MD1 4.000 . 4.000 2.062 1.913 2.257 . 0 0 "[ . 1 . 2]" 1
558 1 52 HIS QB 1 55 CYS QB 4.000 . 4.000 2.054 1.946 2.280 . 0 0 "[ . 1 . 2]" 1
559 1 29 GLU QG 1 55 CYS QB 4.500 . 4.500 2.643 2.213 2.926 . 0 0 "[ . 1 . 2]" 1
560 1 29 GLU QB 1 55 CYS QB 4.000 . 4.000 2.064 1.915 2.202 . 0 0 "[ . 1 . 2]" 1
561 1 55 CYS QB 1 58 LEU QB 6.000 . 6.000 3.521 3.323 3.716 . 0 0 "[ . 1 . 2]" 1
562 1 14 HIS HA 1 63 CYS QB 3.500 . 3.500 2.639 2.047 3.104 . 0 0 "[ . 1 . 2]" 1
563 1 24 PRO QB 1 35 TRP QB 4.500 . 4.500 3.496 3.247 3.576 . 0 0 "[ . 1 . 2]" 1
564 1 24 PRO QB 1 25 THR H 4.000 . 4.000 3.586 3.576 3.591 . 0 0 "[ . 1 . 2]" 1
565 1 23 THR HA 1 24 PRO HD2 2.800 . 2.800 2.576 2.279 2.807 0.007 12 0 "[ . 1 . 2]" 1
566 1 23 THR HB 1 24 PRO QD 3.300 . 3.300 1.957 1.936 2.006 . 0 0 "[ . 1 . 2]" 1
567 1 37 ILE MG 1 38 ALA MB 4.500 . 4.500 3.119 3.027 3.127 . 0 0 "[ . 1 . 2]" 1
568 1 24 PRO HA 1 35 TRP QB 4.000 . 4.000 3.269 3.146 3.390 . 0 0 "[ . 1 . 2]" 1
569 1 24 PRO HA 1 35 TRP HE3 3.500 . 3.500 3.364 3.090 3.507 0.007 5 0 "[ . 1 . 2]" 1
570 1 32 GLY QA 1 52 HIS HE1 3.500 . 3.500 2.758 2.577 2.879 . 0 0 "[ . 1 . 2]" 1
571 1 27 CYS QB 1 32 GLY QA 5.500 . 5.500 3.356 3.301 3.413 . 0 0 "[ . 1 . 2]" 1
572 1 19 TRP HZ3 1 21 ALA H 5.000 . 5.000 4.474 4.299 4.636 . 0 0 "[ . 1 . 2]" 1
573 1 26 TYR H 1 33 LEU MD1 5.500 . 5.500 3.671 3.578 3.746 . 0 0 "[ . 1 . 2]" 1
574 1 30 CYS H 1 52 HIS HE1 6.000 . 6.000 5.325 5.251 5.432 . 0 0 "[ . 1 . 2]" 1
575 1 27 CYS HA 1 31 GLU H 5.000 . 5.000 4.781 4.657 4.836 . 0 0 "[ . 1 . 2]" 1
576 1 30 CYS HA 1 32 GLY H 5.000 . 5.000 4.976 4.868 5.007 0.007 20 0 "[ . 1 . 2]" 1
577 1 33 LEU HA 1 35 TRP H 5.000 . 5.000 4.026 3.991 4.085 . 0 0 "[ . 1 . 2]" 1
578 1 36 GLY QA 1 38 ALA H 5.000 . 5.000 4.221 3.887 4.461 . 0 0 "[ . 1 . 2]" 1
579 1 20 THR MG 1 39 ARG H 5.500 . 5.500 4.238 3.886 4.529 . 0 0 "[ . 1 . 2]" 1
580 1 34 LEU MD2 1 41 GLY H 5.500 . 5.500 4.416 4.199 4.581 . 0 0 "[ . 1 . 2]" 1
581 1 19 TRP QB 1 42 MET H 5.500 . 5.500 4.626 4.490 4.757 . 0 0 "[ . 1 . 2]" 1
582 1 47 CYS H 1 49 VAL MG1 5.500 . 5.500 3.769 3.645 3.870 . 0 0 "[ . 1 . 2]" 1
583 1 42 MET H 1 53 GLU H 5.000 . 5.000 4.936 4.782 5.007 0.007 10 0 "[ . 1 . 2]" 1
584 1 13 GLN QE 1 61 ALA MB 6.000 . 6.000 3.239 1.910 4.374 . 0 0 "[ . 1 . 2]" 1
585 1 20 THR MG 1 40 GLN QE 6.000 . 6.000 3.816 3.195 4.380 . 0 0 "[ . 1 . 2]" 1
586 1 42 MET ME 1 56 GLN HA 6.500 . 6.500 4.828 4.587 5.114 . 0 0 "[ . 1 . 2]" 1
587 1 25 THR HA 1 33 LEU MD1 5.500 . 5.500 3.425 3.359 3.500 . 0 0 "[ . 1 . 2]" 1
588 1 28 TYR QB 1 59 LEU MD1 4.500 . 4.500 2.121 1.912 2.298 . 0 0 "[ . 1 . 2]" 1
589 1 18 VAL MG2 1 19 TRP H 5.500 . 5.500 4.241 4.232 4.256 . 0 0 "[ . 1 . 2]" 1
590 1 18 VAL MG1 1 41 GLY H 5.500 . 5.500 3.685 3.582 3.900 . 0 0 "[ . 1 . 2]" 1
591 1 18 VAL HA 1 18 VAL MG1 3.300 . 3.300 2.344 2.229 2.394 . 0 0 "[ . 1 . 2]" 1
592 1 18 VAL MG1 1 40 GLN QB 6.000 . 6.000 4.287 4.111 4.430 . 0 0 "[ . 1 . 2]" 1
593 1 20 THR MG 1 39 ARG HA 5.500 . 5.500 4.457 4.311 4.586 . 0 0 "[ . 1 . 2]" 1
594 1 25 THR MG 1 34 LEU H 5.500 . 5.500 4.455 4.315 4.538 . 0 0 "[ . 1 . 2]" 1
595 1 21 ALA HA 1 25 THR MG 6.500 . 6.500 4.752 4.619 4.848 . 0 0 "[ . 1 . 2]" 1
596 1 21 ALA MB 1 39 ARG HA 5.500 . 5.500 3.643 3.352 4.072 . 0 0 "[ . 1 . 2]" 1
597 1 28 TYR QD 1 49 VAL HB 6.000 . 6.000 3.847 3.587 4.111 . 0 0 "[ . 1 . 2]" 1
598 1 19 TRP HD1 1 43 ARG QB 5.500 . 5.500 4.131 3.993 4.222 . 0 0 "[ . 1 . 2]" 1
599 1 24 PRO QB 1 35 TRP HD1 5.500 . 5.500 4.474 4.187 4.761 . 0 0 "[ . 1 . 2]" 1
600 1 33 LEU MD2 1 35 TRP HD1 5.500 . 5.500 3.420 3.343 3.482 . 0 0 "[ . 1 . 2]" 1
601 1 35 TRP HA 1 35 TRP HE3 5.000 . 5.000 2.058 1.978 2.179 . 0 0 "[ . 1 . 2]" 1
602 1 33 LEU HG 1 34 LEU H 5.000 . 5.000 2.640 2.581 2.705 . 0 0 "[ . 1 . 2]" 1
603 1 27 CYS HB3 1 34 LEU HG 5.500 . 5.500 4.721 4.508 4.959 . 0 0 "[ . 1 . 2]" 1
604 1 19 TRP HZ3 1 21 ALA HA 5.000 . 5.000 4.858 4.775 4.916 . 0 0 "[ . 1 . 2]" 1
605 1 28 TYR HA 1 49 VAL MG2 5.500 . 5.500 4.035 3.957 4.175 . 0 0 "[ . 1 . 2]" 1
606 1 41 GLY QA 1 53 GLU H 5.500 . 5.500 3.750 3.528 3.939 . 0 0 "[ . 1 . 2]" 1
607 1 18 VAL H 1 42 MET HA 5.000 . 5.000 4.818 4.769 4.864 . 0 0 "[ . 1 . 2]" 1
608 1 43 ARG QD 1 45 THR HA 5.500 . 5.500 4.504 4.092 4.910 . 0 0 "[ . 1 . 2]" 1
609 1 16 PHE QB 1 56 GLN HA 5.500 . 5.500 4.268 4.011 4.623 . 0 0 "[ . 1 . 2]" 1
610 1 35 TRP HA 1 39 ARG QB 4.000 . 4.000 3.587 3.579 3.605 . 0 0 "[ . 1 . 2]" 1
611 1 25 THR HB 1 50 LYS QB 5.500 . 5.500 4.320 4.245 4.404 . 0 0 "[ . 1 . 2]" 1
612 1 27 CYS HA 1 50 LYS QB 5.500 . 5.500 4.103 4.041 4.209 . 0 0 "[ . 1 . 2]" 1
613 1 19 TRP QB 1 43 ARG QG 6.000 . 6.000 3.949 3.862 4.003 . 0 0 "[ . 1 . 2]" 1
614 1 19 TRP HE3 1 50 LYS QB 5.500 . 5.500 3.174 3.117 3.240 . 0 0 "[ . 1 . 2]" 1
615 1 19 TRP HZ3 1 50 LYS QB 5.500 . 5.500 2.407 2.379 2.442 . 0 0 "[ . 1 . 2]" 1
616 1 43 ARG QD 1 50 LYS QE 4.500 . 4.500 3.231 2.804 3.566 . 0 0 "[ . 1 . 2]" 1
617 1 27 CYS QB 1 30 CYS H 3.500 . 3.500 2.612 2.520 2.742 . 0 0 "[ . 1 . 2]" 1
618 1 27 CYS QB 1 52 HIS HD2 5.500 . 5.500 4.893 4.810 4.907 . 0 0 "[ . 1 . 2]" 1
619 1 26 TYR QD 1 32 GLY QA 6.000 . 6.000 3.623 3.561 3.745 . 0 0 "[ . 1 . 2]" 1
620 1 24 PRO HA 1 35 TRP HA 5.000 . 5.000 4.715 4.579 4.833 . 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 12
_Distance_constraint_stats_list.Viol_count 106
_Distance_constraint_stats_list.Viol_total 17.178
_Distance_constraint_stats_list.Viol_max 0.027
_Distance_constraint_stats_list.Viol_rms 0.0052
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0081
_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 14 HIS 0.082 0.010 19 0 "[ . 1 . 2]"
1 27 CYS 0.266 0.020 5 0 "[ . 1 . 2]"
1 30 CYS 0.187 0.015 20 0 "[ . 1 . 2]"
1 44 CYS 0.242 0.027 11 0 "[ . 1 . 2]"
1 47 CYS 0.314 0.027 11 0 "[ . 1 . 2]"
1 52 HIS 0.299 0.020 5 0 "[ . 1 . 2]"
1 55 CYS 0.315 0.015 20 0 "[ . 1 . 2]"
1 63 CYS 0.013 0.004 10 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 14 HIS ND1 1 44 CYS SG 4.100 3.600 4.100 3.738 3.681 3.878 . 0 0 "[ . 1 . 2]" 2
2 1 14 HIS ND1 1 47 CYS SG 4.100 3.600 4.100 3.602 3.590 3.662 0.010 19 0 "[ . 1 . 2]" 2
3 1 14 HIS ND1 1 63 CYS SG 4.100 3.600 4.100 3.739 3.596 4.038 0.004 10 0 "[ . 1 . 2]" 2
4 1 44 CYS SG 1 63 CYS SG 4.200 3.700 4.200 4.093 3.844 4.201 0.001 19 0 "[ . 1 . 2]" 2
5 1 44 CYS SG 1 47 CYS SG 4.200 3.700 4.200 4.212 4.205 4.227 0.027 11 0 "[ . 1 . 2]" 2
6 1 47 CYS SG 1 63 CYS SG 4.200 3.700 4.200 3.792 3.699 3.996 0.001 12 0 "[ . 1 . 2]" 2
7 1 27 CYS SG 1 52 HIS ND1 4.100 3.600 4.100 3.593 3.580 3.668 0.020 5 0 "[ . 1 . 2]" 2
8 1 30 CYS SG 1 52 HIS ND1 4.100 3.600 4.100 4.023 3.861 4.105 0.005 6 0 "[ . 1 . 2]" 2
9 1 52 HIS ND1 1 55 CYS SG 4.100 3.600 4.100 4.018 3.655 4.110 0.010 8 0 "[ . 1 . 2]" 2
10 1 27 CYS SG 1 55 CYS SG 4.200 3.700 4.200 3.826 3.688 4.203 0.012 1 0 "[ . 1 . 2]" 2
11 1 30 CYS SG 1 55 CYS SG 4.200 3.700 4.200 3.691 3.685 3.703 0.015 20 0 "[ . 1 . 2]" 2
12 1 27 CYS SG 1 30 CYS SG 4.200 3.700 4.200 4.012 3.890 4.052 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 30
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 14.142
_Distance_constraint_stats_list.Viol_max 0.044
_Distance_constraint_stats_list.Viol_rms 0.0058
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0208
_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 14 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 HIS 0.082 0.012 19 0 "[ . 1 . 2]"
1 54 LYS 0.625 0.044 13 0 "[ . 1 . 2]"
1 55 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 GLN 0.082 0.012 19 0 "[ . 1 . 2]"
1 58 LEU 0.625 0.044 13 0 "[ . 1 . 2]"
1 59 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 14 HIS O 1 16 PHE H 2.500 . 2.500 1.828 1.732 1.909 . 0 0 "[ . 1 . 2]" 3
2 1 17 GLU H 1 43 ARG O 2.500 . 2.500 1.651 1.611 1.748 . 0 0 "[ . 1 . 2]" 3
3 1 19 TRP H 1 41 GLY O 2.500 . 2.500 1.866 1.772 2.067 . 0 0 "[ . 1 . 2]" 3
4 1 27 CYS H 1 32 GLY O 2.500 . 2.500 2.279 2.160 2.396 . 0 0 "[ . 1 . 2]" 3
5 1 28 TYR H 1 50 LYS O 2.500 . 2.500 1.953 1.866 2.078 . 0 0 "[ . 1 . 2]" 3
6 1 25 THR O 1 34 LEU H 2.500 . 2.500 1.713 1.647 1.889 . 0 0 "[ . 1 . 2]" 3
7 1 19 TRP O 1 41 GLY H 2.500 . 2.500 2.014 1.783 2.258 . 0 0 "[ . 1 . 2]" 3
8 1 42 MET H 1 51 CYS O 2.500 . 2.500 1.646 1.607 1.680 . 0 0 "[ . 1 . 2]" 3
9 1 17 GLU O 1 43 ARG H 2.500 . 2.500 1.927 1.885 1.961 . 0 0 "[ . 1 . 2]" 3
10 1 44 CYS H 1 49 VAL O 2.500 . 2.500 1.812 1.754 1.937 . 0 0 "[ . 1 . 2]" 3
11 1 15 ASN O 1 45 THR H 2.500 . 2.500 2.305 2.091 2.483 . 0 0 "[ . 1 . 2]" 3
12 1 42 MET O 1 51 CYS H 2.500 . 2.500 1.603 1.581 1.636 . 0 0 "[ . 1 . 2]" 3
13 1 52 HIS O 1 56 GLN H 2.500 . 2.500 2.476 2.258 2.512 0.012 19 0 "[ . 1 . 2]" 3
14 1 54 LYS O 1 58 LEU H 2.500 . 2.500 2.531 2.520 2.544 0.044 13 0 "[ . 1 . 2]" 3
15 1 55 CYS O 1 59 LEU H 2.500 . 2.500 1.705 1.655 1.760 . 0 0 "[ . 1 . 2]" 3
16 1 14 HIS O 1 16 PHE N 3.500 2.300 3.500 2.690 2.582 2.770 . 0 0 "[ . 1 . 2]" 3
17 1 17 GLU N 1 43 ARG O 3.500 2.300 3.500 2.614 2.587 2.671 . 0 0 "[ . 1 . 2]" 3
18 1 19 TRP N 1 41 GLY O 3.500 2.300 3.500 2.685 2.591 2.888 . 0 0 "[ . 1 . 2]" 3
19 1 27 CYS N 1 32 GLY O 3.500 2.300 3.500 2.987 2.901 3.088 . 0 0 "[ . 1 . 2]" 3
20 1 28 TYR N 1 50 LYS O 3.500 2.300 3.500 2.929 2.837 3.053 . 0 0 "[ . 1 . 2]" 3
21 1 25 THR O 1 34 LEU N 3.500 2.300 3.500 2.609 2.571 2.754 . 0 0 "[ . 1 . 2]" 3
22 1 19 TRP O 1 41 GLY N 3.500 2.300 3.500 2.607 2.575 2.696 . 0 0 "[ . 1 . 2]" 3
23 1 42 MET N 1 51 CYS O 3.500 2.300 3.500 2.582 2.549 2.605 . 0 0 "[ . 1 . 2]" 3
24 1 17 GLU O 1 43 ARG N 3.500 2.300 3.500 2.859 2.821 2.901 . 0 0 "[ . 1 . 2]" 3
25 1 44 CYS N 1 49 VAL O 3.500 2.300 3.500 2.740 2.689 2.852 . 0 0 "[ . 1 . 2]" 3
26 1 15 ASN O 1 45 THR N 3.500 2.300 3.500 3.097 2.862 3.258 . 0 0 "[ . 1 . 2]" 3
27 1 42 MET O 1 51 CYS N 3.500 2.300 3.500 2.560 2.541 2.587 . 0 0 "[ . 1 . 2]" 3
28 1 52 HIS O 1 56 GLN N 3.500 2.300 3.500 3.200 3.039 3.249 . 0 0 "[ . 1 . 2]" 3
29 1 54 LYS O 1 58 LEU N 3.500 2.300 3.500 3.456 3.407 3.486 . 0 0 "[ . 1 . 2]" 3
30 1 55 CYS O 1 59 LEU N 3.500 2.300 3.500 2.593 2.559 2.658 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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