NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484276 |
2h67   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2h67
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 649
_Distance_constraint_stats_list.Viol_count 698
_Distance_constraint_stats_list.Viol_total 1464.346
_Distance_constraint_stats_list.Viol_max 1.067
_Distance_constraint_stats_list.Viol_rms 0.0389
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.1049
_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 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 3.139 0.288 15 0 "[ . 1 . 2]"
1 3 VAL 3.791 0.313 10 0 "[ . 1 . 2]"
1 4 GLU 3.515 0.680 9 1 "[ . +1 . 2]"
1 5 GLN 2.263 0.313 10 0 "[ . 1 . 2]"
1 6 CYS 0.545 0.160 7 0 "[ . 1 . 2]"
1 7 CYS 0.403 0.131 11 0 "[ . 1 . 2]"
1 8 THR 3.424 1.067 4 2 "[ +. 1 . -2]"
1 9 SER 5.712 1.067 4 4 "[ +. - *1 . *2]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 5.248 0.213 2 0 "[ . 1 . 2]"
1 14 TYR 3.191 0.181 11 0 "[ . 1 . 2]"
1 15 GLN 2.137 0.328 7 0 "[ . 1 . 2]"
1 16 LEU 1.855 0.213 2 0 "[ . 1 . 2]"
1 17 GLU 0.040 0.020 9 0 "[ . 1 . 2]"
1 18 ASN 2.145 0.328 7 0 "[ . 1 . 2]"
1 19 TYR 3.049 0.411 2 0 "[ . 1 . 2]"
1 20 CYS 0.531 0.114 16 0 "[ . 1 . 2]"
1 21 ASN 0.503 0.166 7 0 "[ . 1 . 2]"
2 1 PHE 0.432 0.090 20 0 "[ . 1 . 2]"
2 2 VAL 1.885 0.551 11 2 "[ . -+ . 2]"
2 3 ASN 1.454 0.551 11 2 "[ . -+ . 2]"
2 4 GLN 2.821 0.442 10 0 "[ . 1 . 2]"
2 5 ALA 0.498 0.196 16 0 "[ . 1 . 2]"
2 6 LEU 1.154 0.170 15 0 "[ . 1 . 2]"
2 7 CYS 0.014 0.014 8 0 "[ . 1 . 2]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 SER 1.108 0.207 14 0 "[ . 1 . 2]"
2 10 ASP 0.695 0.130 8 0 "[ . 1 . 2]"
2 11 LEU 1.913 0.283 7 0 "[ . 1 . 2]"
2 12 VAL 7.443 0.249 11 0 "[ . 1 . 2]"
2 13 GLU 2.119 0.112 2 0 "[ . 1 . 2]"
2 14 ALA 3.205 0.283 7 0 "[ . 1 . 2]"
2 15 LEU 5.313 0.411 2 0 "[ . 1 . 2]"
2 16 TYR 13.259 0.770 20 10 "[*** * * *** *. +]"
2 17 LEU 7.150 0.656 1 9 "[+* * * *** *. -]"
2 18 VAL 4.484 0.512 2 2 "[ + - 1 . 2]"
2 19 CYS 13.038 0.770 20 8 "[*** - * *1 *. +]"
2 20 GLY 1.428 0.103 13 0 "[ . 1 . 2]"
2 21 GLU 0.469 0.352 9 0 "[ . 1 . 2]"
2 22 ARG 3.232 0.760 3 2 "[ -+ . 1 . 2]"
2 23 GLY 1.037 0.231 16 0 "[ . 1 . 2]"
2 24 PHE 3.631 0.478 10 0 "[ . 1 . 2]"
2 25 PHE 0.752 0.114 16 0 "[ . 1 . 2]"
2 26 TYR 0.407 0.144 7 0 "[ . 1 . 2]"
2 27 THR 0.052 0.033 6 0 "[ . 1 . 2]"
2 28 LYS 0.067 0.033 6 0 "[ . 1 . 2]"
2 29 PRO 1.226 0.365 6 0 "[ . 1 . 2]"
2 30 THR 1.211 0.365 6 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ILE H 1 3 VAL H 2.500 . 2.900 2.660 2.166 3.188 0.288 15 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 VAL H 3.000 . 4.500 3.804 3.453 4.187 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE HA 1 3 VAL H 3.000 . 3.500 3.340 2.065 3.565 0.065 5 0 "[ . 1 . 2]" 1
4 1 2 ILE HB 1 3 VAL H 4.000 . 5.000 2.925 2.099 4.321 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE QG 1 3 VAL H 3.000 . 4.500 3.786 1.933 4.190 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE MD 1 3 VAL H 4.000 . 5.300 3.923 1.812 4.487 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL H 1 5 GLN H 3.000 . 4.000 3.957 3.526 4.313 0.313 10 0 "[ . 1 . 2]" 1
8 1 3 VAL HA 1 4 GLU HA 4.000 . 5.000 4.866 4.786 4.978 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU HA 1 5 GLN H 3.000 . 3.500 3.503 3.417 3.552 0.052 8 0 "[ . 1 . 2]" 1
10 1 4 GLU QG 1 5 GLN H 3.000 . 4.500 3.676 2.198 4.104 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLN HA 1 6 CYS H 2.500 . 3.900 3.580 3.553 3.605 . 0 0 "[ . 1 . 2]" 1
12 1 5 GLN QG 1 6 CYS H 4.000 . 5.000 3.648 3.075 4.289 . 0 0 "[ . 1 . 2]" 1
13 1 5 GLN QB 1 6 CYS H 2.500 . 3.900 2.232 1.887 2.754 . 0 0 "[ . 1 . 2]" 1
14 1 6 CYS H 1 7 CYS H 3.000 . 3.500 2.579 2.257 2.848 . 0 0 "[ . 1 . 2]" 1
15 1 3 VAL HA 1 7 CYS H 4.000 . 5.000 3.185 2.216 3.988 . 0 0 "[ . 1 . 2]" 1
16 1 3 VAL MG1 1 7 CYS QB 4.000 . 5.500 2.346 1.715 3.938 0.085 9 0 "[ . 1 . 2]" 1
17 1 3 VAL MG2 1 7 CYS QB 4.000 . 5.500 3.592 1.864 4.197 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLN HA 1 7 CYS H 4.000 . 5.000 4.398 4.058 4.982 . 0 0 "[ . 1 . 2]" 1
19 1 5 GLN QG 1 7 CYS H 4.000 . 6.000 5.255 4.911 5.465 . 0 0 "[ . 1 . 2]" 1
20 1 5 GLN QB 1 7 CYS H 4.000 . 5.000 4.321 3.908 4.523 . 0 0 "[ . 1 . 2]" 1
21 1 7 CYS H 1 8 THR MG 4.000 . 6.000 4.107 3.418 4.625 . 0 0 "[ . 1 . 2]" 1
22 1 7 CYS HA 1 8 THR MG 4.000 . 6.000 4.754 3.934 4.981 . 0 0 "[ . 1 . 2]" 1
23 1 7 CYS H 2 6 LEU QB 3.000 . 4.500 3.996 3.525 4.126 . 0 0 "[ . 1 . 2]" 1
24 1 7 CYS HA 2 11 LEU MD1 4.000 . 7.000 4.842 3.926 5.903 . 0 0 "[ . 1 . 2]" 1
25 1 7 CYS HA 2 11 LEU MD2 4.000 . 6.000 4.622 3.437 4.891 . 0 0 "[ . 1 . 2]" 1
26 1 7 CYS QB 2 11 LEU MD1 4.000 . 7.000 3.704 3.103 5.271 . 0 0 "[ . 1 . 2]" 1
27 1 7 CYS QB 2 11 LEU MD2 4.000 . 7.000 4.230 2.726 4.813 . 0 0 "[ . 1 . 2]" 1
28 1 7 CYS QB 1 8 THR H 3.000 . 4.500 2.662 2.089 4.043 . 0 0 "[ . 1 . 2]" 1
29 1 8 THR HA 1 9 SER H 3.000 . 3.500 3.117 2.176 3.581 0.081 5 0 "[ . 1 . 2]" 1
30 1 8 THR HB 1 9 SER H 3.000 . 3.500 3.408 2.613 4.567 1.067 4 2 "[ +. 1 . -2]" 1
31 1 9 SER HA 1 10 ILE QG 4.000 . 5.500 4.038 3.215 4.932 . 0 0 "[ . 1 . 2]" 1
32 1 9 SER HA 1 10 ILE H 3.000 . 3.500 2.865 2.556 3.500 . 0 0 "[ . 1 . 2]" 1
33 1 9 SER QB 1 10 ILE H 2.500 . 3.900 2.204 1.850 2.688 . 0 0 "[ . 1 . 2]" 1
34 1 10 ILE HA 1 11 CYS H 3.000 . 3.500 2.210 2.120 2.321 . 0 0 "[ . 1 . 2]" 1
35 1 10 ILE MD 1 11 CYS HA 4.000 . 7.000 5.709 3.330 5.913 . 0 0 "[ . 1 . 2]" 1
36 1 11 CYS HA 1 15 GLN QB 4.000 . 5.000 4.047 3.662 4.289 . 0 0 "[ . 1 . 2]" 1
37 1 11 CYS HA 1 12 SER H 2.500 . 2.900 2.308 2.141 2.837 . 0 0 "[ . 1 . 2]" 1
38 1 11 CYS QB 1 12 SER H 2.500 . 3.900 3.086 2.181 3.517 . 0 0 "[ . 1 . 2]" 1
39 1 12 SER H 1 13 LEU H 4.000 . 5.000 4.432 4.140 4.545 . 0 0 "[ . 1 . 2]" 1
40 1 12 SER HA 1 13 LEU QB 4.000 . 6.000 4.382 4.193 4.703 . 0 0 "[ . 1 . 2]" 1
41 1 12 SER H 1 14 TYR H 4.000 . 5.300 5.010 4.797 5.196 . 0 0 "[ . 1 . 2]" 1
42 1 12 SER H 1 15 GLN QG 4.000 . 6.000 3.062 2.612 3.593 . 0 0 "[ . 1 . 2]" 1
43 1 12 SER H 1 15 GLN QB 4.000 . 6.000 2.616 2.177 3.290 . 0 0 "[ . 1 . 2]" 1
44 1 12 SER HA 1 15 GLN QG 4.000 . 6.000 4.860 4.269 5.330 . 0 0 "[ . 1 . 2]" 1
45 1 12 SER HA 1 13 LEU H 2.500 . 2.900 2.175 2.135 2.228 . 0 0 "[ . 1 . 2]" 1
46 1 12 SER QB 1 13 LEU H 3.000 . 4.500 3.228 3.010 3.511 . 0 0 "[ . 1 . 2]" 1
47 1 13 LEU H 1 14 TYR H 2.500 . 2.900 2.859 2.745 2.927 0.027 12 0 "[ . 1 . 2]" 1
48 1 13 LEU HA 1 16 LEU QB 3.000 . 4.500 2.068 1.915 2.377 . 0 0 "[ . 1 . 2]" 1
49 1 12 SER HA 1 14 TYR H 4.000 . 5.000 3.885 3.702 4.023 . 0 0 "[ . 1 . 2]" 1
50 1 12 SER QB 1 14 TYR H 2.500 . 3.900 2.665 2.471 2.830 . 0 0 "[ . 1 . 2]" 1
51 1 13 LEU HA 1 14 TYR H 3.000 . 3.500 3.488 3.443 3.508 0.008 6 0 "[ . 1 . 2]" 1
52 1 13 LEU HG 1 14 TYR H 4.000 . 5.000 5.144 5.079 5.181 0.181 11 0 "[ . 1 . 2]" 1
53 1 13 LEU QB 1 14 TYR H 2.500 . 3.900 2.735 2.586 2.901 . 0 0 "[ . 1 . 2]" 1
54 1 13 LEU QB 1 14 TYR QD 4.000 . 6.700 4.732 3.137 5.576 . 0 0 "[ . 1 . 2]" 1
55 1 13 LEU MD1 1 14 TYR H 4.000 . 6.000 4.082 3.909 4.232 . 0 0 "[ . 1 . 2]" 1
56 1 13 LEU MD2 1 14 TYR H 4.000 . 6.000 4.263 3.040 4.866 . 0 0 "[ . 1 . 2]" 1
57 1 14 TYR H 1 15 GLN H 3.000 . 3.500 2.616 2.484 2.758 . 0 0 "[ . 1 . 2]" 1
58 1 14 TYR QE 1 15 GLN QB 3.000 . 8.000 6.121 5.521 6.458 . 0 0 "[ . 1 . 2]" 1
59 1 14 TYR QD 1 15 GLN HA 4.000 . 7.000 4.469 2.841 5.361 . 0 0 "[ . 1 . 2]" 1
60 1 12 SER HA 1 15 GLN H 4.000 . 5.000 4.379 4.155 4.598 . 0 0 "[ . 1 . 2]" 1
61 1 12 SER QB 1 15 GLN H 2.500 . 3.900 2.621 2.019 3.143 . 0 0 "[ . 1 . 2]" 1
62 1 13 LEU QB 1 15 GLN H 4.000 . 5.000 4.637 4.550 4.789 . 0 0 "[ . 1 . 2]" 1
63 1 13 LEU MD1 1 15 GLN H 4.000 . 6.000 5.015 4.979 5.065 . 0 0 "[ . 1 . 2]" 1
64 1 13 LEU HA 1 15 GLN H 4.000 . 5.000 4.059 3.919 4.285 . 0 0 "[ . 1 . 2]" 1
65 1 15 GLN H 1 16 LEU H 2.500 . 2.900 2.295 2.250 2.334 . 0 0 "[ . 1 . 2]" 1
66 1 15 GLN H 1 16 LEU QB 3.000 . 4.500 4.029 3.938 4.098 . 0 0 "[ . 1 . 2]" 1
67 1 15 GLN HA 1 18 ASN QB 3.000 . 4.500 3.287 2.936 3.733 . 0 0 "[ . 1 . 2]" 1
68 1 13 LEU HA 1 16 LEU H 2.500 . 2.900 2.930 2.729 3.113 0.213 2 0 "[ . 1 . 2]" 1
69 1 15 GLN HA 1 16 LEU H 3.000 . 3.500 3.478 3.425 3.510 0.010 12 0 "[ . 1 . 2]" 1
70 1 15 GLN QB 1 16 LEU H 2.500 . 3.900 2.795 2.660 2.986 . 0 0 "[ . 1 . 2]" 1
71 1 16 LEU H 1 17 GLU H 3.000 . 3.500 2.515 2.444 2.626 . 0 0 "[ . 1 . 2]" 1
72 1 16 LEU QB 2 15 LEU MD2 4.000 . 5.500 3.395 2.833 3.761 . 0 0 "[ . 1 . 2]" 1
73 1 13 LEU HA 1 17 GLU H 4.000 . 5.000 4.098 3.821 4.351 . 0 0 "[ . 1 . 2]" 1
74 1 15 GLN HA 1 17 GLU H 4.000 . 5.000 3.805 3.662 3.988 . 0 0 "[ . 1 . 2]" 1
75 1 17 GLU H 1 18 ASN H 2.500 . 2.900 2.571 2.429 2.750 . 0 0 "[ . 1 . 2]" 1
76 1 17 GLU H 1 19 TYR QB 4.000 . 6.500 5.279 4.917 5.580 . 0 0 "[ . 1 . 2]" 1
77 1 17 GLU HA 2 18 VAL MG1 4.000 . 6.000 4.230 3.211 4.759 . 0 0 "[ . 1 . 2]" 1
78 1 17 GLU HA 2 18 VAL MG2 2.500 . 3.900 2.742 2.246 3.132 . 0 0 "[ . 1 . 2]" 1
79 1 15 GLN HA 1 18 ASN H 3.000 . 3.500 3.605 3.502 3.828 0.328 7 0 "[ . 1 . 2]" 1
80 1 17 GLU HA 1 18 ASN H 3.000 . 3.500 3.442 3.388 3.520 0.020 9 0 "[ . 1 . 2]" 1
81 1 18 ASN H 1 19 TYR H 2.500 . 2.900 2.672 2.598 2.801 . 0 0 "[ . 1 . 2]" 1
82 1 1 GLY QA 1 19 TYR QE 3.000 . 8.000 5.133 1.971 6.560 . 0 0 "[ . 1 . 2]" 1
83 1 2 ILE QG 1 19 TYR QD 3.000 . 8.000 4.536 2.342 6.183 . 0 0 "[ . 1 . 2]" 1
84 1 2 ILE MG 1 19 TYR QD 4.000 . 6.000 3.041 2.357 4.334 . 0 0 "[ . 1 . 2]" 1
85 1 2 ILE MD 1 19 TYR QD 4.000 . 6.000 3.777 2.800 4.689 . 0 0 "[ . 1 . 2]" 1
86 1 2 ILE MG 1 19 TYR QE 4.000 . 6.000 2.758 1.648 3.980 0.152 16 0 "[ . 1 . 2]" 1
87 1 2 ILE MD 1 19 TYR QE 4.000 . 6.000 3.377 2.122 4.155 . 0 0 "[ . 1 . 2]" 1
88 1 16 LEU HA 1 19 TYR H 4.000 . 5.000 3.906 3.453 4.340 . 0 0 "[ . 1 . 2]" 1
89 1 16 LEU HA 1 19 TYR QD 4.000 . 4.700 2.962 1.810 3.830 . 0 0 "[ . 1 . 2]" 1
90 1 16 LEU QB 1 19 TYR QD 4.000 . 6.500 4.441 3.800 5.200 . 0 0 "[ . 1 . 2]" 1
91 1 16 LEU HA 1 19 TYR QE 4.000 . 4.700 3.384 2.325 4.296 . 0 0 "[ . 1 . 2]" 1
92 1 18 ASN HA 1 19 TYR H 3.000 . 3.500 3.261 3.049 3.342 . 0 0 "[ . 1 . 2]" 1
93 1 18 ASN QB 1 19 TYR H 3.000 . 4.000 3.500 3.354 3.699 . 0 0 "[ . 1 . 2]" 1
94 1 18 ASN QB 1 19 TYR QD 4.000 . 6.500 3.374 2.620 4.317 . 0 0 "[ . 1 . 2]" 1
95 1 19 TYR H 1 20 CYS H 2.500 . 2.900 2.108 1.947 2.272 . 0 0 "[ . 1 . 2]" 1
96 1 19 TYR H 1 20 CYS QB 4.000 . 5.000 4.361 4.146 4.504 . 0 0 "[ . 1 . 2]" 1
97 1 19 TYR H 2 15 LEU MD1 4.000 . 6.000 4.690 4.126 4.882 . 0 0 "[ . 1 . 2]" 1
98 1 19 TYR H 2 15 LEU MD2 4.000 . 6.000 3.089 2.820 3.461 . 0 0 "[ . 1 . 2]" 1
99 1 19 TYR QD 2 15 LEU MD1 4.000 . 6.000 2.829 1.975 3.632 . 0 0 "[ . 1 . 2]" 1
100 1 19 TYR QD 2 15 LEU MD2 4.000 . 6.000 2.959 1.951 3.722 . 0 0 "[ . 1 . 2]" 1
101 1 19 TYR QE 2 15 LEU MD1 4.000 . 7.000 4.458 3.597 4.986 . 0 0 "[ . 1 . 2]" 1
102 1 19 TYR QE 2 15 LEU MD2 4.000 . 6.700 4.710 3.915 5.140 . 0 0 "[ . 1 . 2]" 1
103 1 19 TYR QB 2 15 LEU MD1 4.000 . 4.700 2.262 1.838 2.535 . 0 0 "[ . 1 . 2]" 1
104 1 19 TYR QB 2 15 LEU MD2 4.000 . 4.700 1.673 1.389 1.984 0.411 2 0 "[ . 1 . 2]" 1
105 1 19 TYR HA 2 15 LEU MD1 4.000 . 6.000 4.626 4.139 4.922 . 0 0 "[ . 1 . 2]" 1
106 1 19 TYR HA 2 15 LEU MD2 4.000 . 6.000 4.132 3.620 4.560 . 0 0 "[ . 1 . 2]" 1
107 1 17 GLU HA 1 20 CYS H 4.000 . 5.000 3.554 3.267 3.821 . 0 0 "[ . 1 . 2]" 1
108 1 19 TYR HA 1 20 CYS H 3.000 . 3.500 3.439 3.324 3.505 0.005 15 0 "[ . 1 . 2]" 1
109 1 19 TYR QB 1 20 CYS H 2.500 . 3.900 2.998 2.538 3.316 . 0 0 "[ . 1 . 2]" 1
110 1 20 CYS H 1 21 ASN H 4.000 . 5.000 4.564 4.353 4.700 . 0 0 "[ . 1 . 2]" 1
111 1 20 CYS H 2 15 LEU MD1 4.000 . 6.000 4.678 4.069 4.914 . 0 0 "[ . 1 . 2]" 1
112 1 20 CYS H 2 15 LEU MD2 3.000 . 4.500 3.082 2.422 3.673 . 0 0 "[ . 1 . 2]" 1
113 1 20 CYS HA 1 21 ASN H 2.500 . 2.900 2.268 2.159 2.614 . 0 0 "[ . 1 . 2]" 1
114 1 20 CYS QB 1 21 ASN H 2.500 . 3.900 3.012 2.243 3.525 . 0 0 "[ . 1 . 2]" 1
115 1 21 ASN H 2 24 PHE HA 2.500 . 2.900 2.109 1.877 2.321 . 0 0 "[ . 1 . 2]" 1
116 1 21 ASN H 2 24 PHE QB 3.000 . 4.500 3.760 3.348 4.139 . 0 0 "[ . 1 . 2]" 1
117 2 1 PHE HA 2 2 VAL H 3.000 . 3.500 3.114 2.245 3.590 0.090 20 0 "[ . 1 . 2]" 1
118 2 1 PHE QB 2 2 VAL H 4.000 . 5.000 3.106 2.012 3.911 . 0 0 "[ . 1 . 2]" 1
119 2 2 VAL H 2 3 ASN H 4.000 . 5.000 4.317 4.181 4.401 . 0 0 "[ . 1 . 2]" 1
120 2 2 VAL HA 2 3 ASN QB 4.000 . 6.000 4.530 4.118 5.201 . 0 0 "[ . 1 . 2]" 1
121 2 2 VAL HA 2 3 ASN H 2.500 . 2.900 2.766 2.594 2.976 0.076 11 0 "[ . 1 . 2]" 1
122 2 2 VAL HB 2 3 ASN H 2.500 . 2.900 2.275 1.902 3.451 0.551 11 2 "[ . -+ . 2]" 1
123 2 2 VAL MG1 2 3 ASN H 4.000 . 5.000 3.378 1.695 3.904 0.105 20 0 "[ . 1 . 2]" 1
124 2 2 VAL MG2 2 3 ASN H 4.000 . 5.000 2.342 1.699 3.753 0.101 10 0 "[ . 1 . 2]" 1
125 2 2 VAL MG1 2 3 ASN HA 4.000 . 6.500 5.229 2.901 5.591 . 0 0 "[ . 1 . 2]" 1
126 2 2 VAL MG2 2 3 ASN HA 4.000 . 6.000 3.899 3.587 5.248 . 0 0 "[ . 1 . 2]" 1
127 2 3 ASN HA 2 4 GLN QG 4.000 . 6.000 4.853 3.957 5.659 . 0 0 "[ . 1 . 2]" 1
128 2 3 ASN HA 2 4 GLN QB 4.000 . 6.000 4.658 3.865 4.963 . 0 0 "[ . 1 . 2]" 1
129 2 2 VAL MG1 2 4 GLN HA 4.000 . 7.000 5.772 4.061 5.992 . 0 0 "[ . 1 . 2]" 1
130 2 2 VAL MG2 2 4 GLN HA 4.000 . 6.000 3.575 3.205 4.897 . 0 0 "[ . 1 . 2]" 1
131 2 3 ASN HA 2 4 GLN H 2.500 . 2.900 2.627 2.424 2.850 . 0 0 "[ . 1 . 2]" 1
132 2 3 ASN QB 2 4 GLN H 4.000 . 5.000 3.937 3.762 4.025 . 0 0 "[ . 1 . 2]" 1
133 1 10 ILE MG 2 5 ALA H 4.000 . 6.000 3.461 2.438 3.908 . 0 0 "[ . 1 . 2]" 1
134 1 10 ILE MD 2 5 ALA H 4.000 . 6.500 4.568 3.011 5.580 . 0 0 "[ . 1 . 2]" 1
135 1 10 ILE MD 2 5 ALA HA 4.000 . 5.000 3.327 2.331 4.171 . 0 0 "[ . 1 . 2]" 1
136 2 4 GLN HA 2 5 ALA H 2.500 . 2.900 2.483 2.168 3.096 0.196 16 0 "[ . 1 . 2]" 1
137 2 4 GLN QG 2 5 ALA H 2.500 . 3.900 2.952 2.049 3.459 . 0 0 "[ . 1 . 2]" 1
138 2 4 GLN QB 2 5 ALA H 2.500 . 3.900 2.614 1.817 3.570 . 0 0 "[ . 1 . 2]" 1
139 2 5 ALA H 2 6 LEU H 4.000 . 5.000 3.722 1.952 4.691 . 0 0 "[ . 1 . 2]" 1
140 2 5 ALA HA 2 6 LEU H 3.000 . 3.500 2.852 2.214 3.557 0.057 6 0 "[ . 1 . 2]" 1
141 2 5 ALA MB 2 6 LEU H 3.000 . 4.500 2.363 1.968 3.416 . 0 0 "[ . 1 . 2]" 1
142 2 5 ALA MB 2 6 LEU HA 4.000 . 5.000 3.995 3.648 4.159 . 0 0 "[ . 1 . 2]" 1
143 1 7 CYS HA 2 7 CYS H 4.000 . 5.000 4.034 2.124 4.859 . 0 0 "[ . 1 . 2]" 1
144 1 7 CYS QB 2 7 CYS HA 2.500 . 3.900 2.678 2.124 3.037 . 0 0 "[ . 1 . 2]" 1
145 2 6 LEU HA 2 7 CYS H 3.000 . 3.500 2.339 2.031 3.514 0.014 8 0 "[ . 1 . 2]" 1
146 2 6 LEU MD1 2 7 CYS H 4.000 . 5.000 3.882 3.425 4.288 . 0 0 "[ . 1 . 2]" 1
147 2 6 LEU MD2 2 7 CYS H 4.000 . 5.000 4.014 3.756 4.450 . 0 0 "[ . 1 . 2]" 1
148 2 7 CYS H 2 8 GLY H 4.000 . 4.700 4.415 4.215 4.647 . 0 0 "[ . 1 . 2]" 1
149 2 7 CYS H 2 10 ASP QB 4.000 . 6.000 2.284 1.809 3.782 . 0 0 "[ . 1 . 2]" 1
150 2 7 CYS HA 2 8 GLY H 2.500 . 2.900 2.288 2.159 2.473 . 0 0 "[ . 1 . 2]" 1
151 2 7 CYS QB 2 8 GLY H 2.500 . 3.900 3.039 2.410 3.607 . 0 0 "[ . 1 . 2]" 1
152 2 8 GLY QA 2 9 SER H 3.000 . 4.500 2.192 2.115 2.307 . 0 0 "[ . 1 . 2]" 1
153 2 9 SER H 2 10 ASP H 3.000 . 3.500 2.654 2.290 2.867 . 0 0 "[ . 1 . 2]" 1
154 2 9 SER HA 2 12 VAL MG1 3.000 . 4.500 3.223 1.825 3.708 . 0 0 "[ . 1 . 2]" 1
155 2 9 SER HA 2 12 VAL MG2 2.500 . 3.900 1.909 1.593 2.390 0.207 14 0 "[ . 1 . 2]" 1
156 2 9 SER HA 2 10 ASP H 3.000 . 3.500 3.470 3.399 3.533 0.033 1 0 "[ . 1 . 2]" 1
157 2 9 SER QB 2 10 ASP H 2.500 . 3.900 3.083 2.895 3.355 . 0 0 "[ . 1 . 2]" 1
158 2 10 ASP H 2 11 LEU H 2.500 . 2.900 2.826 2.667 2.935 0.035 2 0 "[ . 1 . 2]" 1
159 2 10 ASP HA 2 13 GLU QB 2.500 . 3.900 2.503 1.861 2.847 . 0 0 "[ . 1 . 2]" 1
160 2 10 ASP HA 2 13 GLU QG 3.000 . 4.500 3.648 3.118 3.851 . 0 0 "[ . 1 . 2]" 1
161 2 6 LEU QB 2 11 LEU HA 4.000 . 5.000 3.714 2.549 4.192 . 0 0 "[ . 1 . 2]" 1
162 2 10 ASP HA 2 11 LEU H 4.000 . 5.000 3.516 3.462 3.579 . 0 0 "[ . 1 . 2]" 1
163 2 11 LEU H 2 12 VAL H 4.000 . 5.000 2.857 2.514 3.141 . 0 0 "[ . 1 . 2]" 1
164 2 11 LEU HA 2 14 ALA MB 2.500 . 3.900 2.785 2.546 3.041 . 0 0 "[ . 1 . 2]" 1
165 2 11 LEU HA 2 15 LEU QB 4.000 . 6.000 4.262 3.718 5.058 . 0 0 "[ . 1 . 2]" 1
166 2 9 SER HA 2 12 VAL H 3.000 . 3.500 3.321 2.763 3.539 0.039 16 0 "[ . 1 . 2]" 1
167 2 11 LEU HA 2 12 VAL H 3.000 . 3.500 3.529 3.504 3.549 0.049 7 0 "[ . 1 . 2]" 1
168 2 11 LEU QB 2 12 VAL H 3.000 . 4.500 2.025 1.847 2.388 . 0 0 "[ . 1 . 2]" 1
169 2 12 VAL H 2 13 GLU H 3.000 . 3.500 2.897 2.641 3.022 . 0 0 "[ . 1 . 2]" 1
170 2 12 VAL HA 2 15 LEU QB 2.500 . 3.900 1.996 1.847 2.110 . 0 0 "[ . 1 . 2]" 1
171 2 12 VAL HA 2 15 LEU MD1 3.000 . 4.500 2.620 1.927 3.295 . 0 0 "[ . 1 . 2]" 1
172 2 12 VAL HA 2 15 LEU MD2 4.000 . 5.500 4.503 4.129 4.657 . 0 0 "[ . 1 . 2]" 1
173 2 10 ASP HA 2 13 GLU H 3.000 . 4.000 3.816 3.396 4.043 0.043 4 0 "[ . 1 . 2]" 1
174 2 12 VAL HA 2 13 GLU H 3.000 . 3.500 3.555 3.504 3.610 0.110 3 0 "[ . 1 . 2]" 1
175 2 12 VAL MG1 2 13 GLU H 4.000 . 5.000 3.872 3.371 4.059 . 0 0 "[ . 1 . 2]" 1
176 2 12 VAL MG2 2 13 GLU H 2.500 . 3.900 1.932 1.756 2.191 0.044 3 0 "[ . 1 . 2]" 1
177 2 13 GLU HA 2 16 TYR QB 4.000 . 5.500 3.670 2.037 5.067 . 0 0 "[ . 1 . 2]" 1
178 2 11 LEU HA 2 14 ALA H 3.000 . 3.500 3.405 3.268 3.507 0.007 8 0 "[ . 1 . 2]" 1
179 2 11 LEU HG 2 14 ALA H 4.000 . 6.000 5.826 5.575 6.283 0.283 7 0 "[ . 1 . 2]" 1
180 2 11 LEU MD1 2 14 ALA H 4.000 . 7.500 6.058 3.694 6.399 . 0 0 "[ . 1 . 2]" 1
181 2 11 LEU MD2 2 14 ALA H 4.000 . 7.000 5.305 4.916 5.672 . 0 0 "[ . 1 . 2]" 1
182 2 13 GLU HA 2 14 ALA H 3.000 . 4.000 3.538 3.506 3.578 . 0 0 "[ . 1 . 2]" 1
183 2 13 GLU QB 2 14 ALA H 2.500 . 3.900 2.555 2.405 2.834 . 0 0 "[ . 1 . 2]" 1
184 2 14 ALA H 2 15 LEU H 2.500 . 2.900 2.385 2.218 2.495 . 0 0 "[ . 1 . 2]" 1
185 2 11 LEU HA 2 15 LEU H 4.000 . 5.000 3.884 3.499 4.263 . 0 0 "[ . 1 . 2]" 1
186 2 11 LEU MD2 2 15 LEU H 4.000 . 6.500 5.199 5.016 5.327 . 0 0 "[ . 1 . 2]" 1
187 2 11 LEU MD2 2 15 LEU HA 4.000 . 7.500 5.756 5.094 6.282 . 0 0 "[ . 1 . 2]" 1
188 2 12 VAL HA 2 15 LEU H 3.000 . 4.000 3.217 3.080 3.346 . 0 0 "[ . 1 . 2]" 1
189 2 12 VAL MG1 2 15 LEU H 4.000 . 6.000 4.924 4.832 5.007 . 0 0 "[ . 1 . 2]" 1
190 2 12 VAL MG2 2 15 LEU H 4.000 . 6.000 4.624 4.497 4.853 . 0 0 "[ . 1 . 2]" 1
191 2 13 GLU QB 2 15 LEU H 4.000 . 6.000 4.366 4.196 4.753 . 0 0 "[ . 1 . 2]" 1
192 2 14 ALA HA 2 15 LEU H 3.000 . 3.500 3.436 3.354 3.538 0.038 3 0 "[ . 1 . 2]" 1
193 2 15 LEU H 2 16 TYR H 4.000 . 5.000 2.604 2.334 2.975 . 0 0 "[ . 1 . 2]" 1
194 2 15 LEU HA 2 18 VAL HB 4.000 . 5.000 4.461 4.343 4.615 . 0 0 "[ . 1 . 2]" 1
195 2 15 LEU HA 2 18 VAL MG1 4.000 . 5.000 3.576 3.408 3.717 . 0 0 "[ . 1 . 2]" 1
196 2 15 LEU HA 2 18 VAL MG2 2.500 . 3.900 1.739 1.625 1.815 0.175 20 0 "[ . 1 . 2]" 1
197 2 12 VAL HA 2 16 TYR H 4.000 . 5.000 3.053 2.529 3.308 . 0 0 "[ . 1 . 2]" 1
198 2 12 VAL MG1 2 16 TYR H 4.000 . 6.000 4.693 4.127 5.093 . 0 0 "[ . 1 . 2]" 1
199 2 12 VAL MG2 2 16 TYR H 4.000 . 6.000 4.653 4.020 5.012 . 0 0 "[ . 1 . 2]" 1
200 2 12 VAL HB 2 16 TYR QE 4.000 . 7.000 2.859 2.213 3.521 . 0 0 "[ . 1 . 2]" 1
201 2 12 VAL MG1 2 16 TYR QE 3.000 . 8.500 4.154 3.456 4.661 . 0 0 "[ . 1 . 2]" 1
202 2 12 VAL MG2 2 16 TYR QE 4.000 . 6.000 3.052 2.632 3.292 . 0 0 "[ . 1 . 2]" 1
203 2 13 GLU HA 2 16 TYR QD 4.000 . 4.700 3.227 2.142 3.761 . 0 0 "[ . 1 . 2]" 1
204 2 13 GLU QG 2 16 TYR QD 4.000 . 6.500 4.198 2.973 4.879 . 0 0 "[ . 1 . 2]" 1
205 2 15 LEU HA 2 16 TYR H 3.000 . 4.000 3.546 3.478 3.613 . 0 0 "[ . 1 . 2]" 1
206 2 15 LEU QB 2 16 TYR H 2.500 . 3.900 2.254 2.112 2.494 . 0 0 "[ . 1 . 2]" 1
207 2 15 LEU MD1 2 16 TYR H 4.000 . 5.000 4.053 3.945 4.178 . 0 0 "[ . 1 . 2]" 1
208 2 15 LEU MD2 2 16 TYR H 4.000 . 6.000 4.310 3.880 4.793 . 0 0 "[ . 1 . 2]" 1
209 2 16 TYR H 2 17 LEU H 2.500 . 2.900 2.749 2.609 2.891 . 0 0 "[ . 1 . 2]" 1
210 2 16 TYR QD 2 17 LEU MD1 4.000 . 6.000 3.158 1.621 4.443 0.179 19 0 "[ . 1 . 2]" 1
211 2 16 TYR QD 2 17 LEU HA 4.000 . 4.700 4.062 2.686 5.356 0.656 1 9 "[+* * * *** *. -]" 1
212 2 16 TYR QB 2 17 LEU MD1 4.000 . 5.500 3.280 2.348 4.121 . 0 0 "[ . 1 . 2]" 1
213 2 16 TYR H 2 18 VAL H 4.000 . 5.000 4.263 4.069 4.406 . 0 0 "[ . 1 . 2]" 1
214 2 16 TYR HA 2 17 LEU H 3.000 . 3.500 3.466 3.430 3.501 0.001 7 0 "[ . 1 . 2]" 1
215 2 17 LEU H 2 18 VAL H 2.500 . 2.900 2.378 2.248 2.564 . 0 0 "[ . 1 . 2]" 1
216 2 17 LEU H 2 18 VAL HB 4.000 . 6.000 5.967 5.857 6.017 0.017 19 0 "[ . 1 . 2]" 1
217 2 17 LEU H 2 18 VAL MG1 4.000 . 5.500 4.216 3.682 4.402 . 0 0 "[ . 1 . 2]" 1
218 2 17 LEU H 2 18 VAL MG2 4.000 . 5.000 3.412 3.302 3.509 . 0 0 "[ . 1 . 2]" 1
219 2 15 LEU HA 2 18 VAL H 4.000 . 5.000 3.218 2.946 3.448 . 0 0 "[ . 1 . 2]" 1
220 2 15 LEU MD1 2 18 VAL H 3.000 . 8.000 6.128 6.001 6.469 . 0 0 "[ . 1 . 2]" 1
221 2 15 LEU MD2 2 18 VAL H 4.000 . 6.000 4.486 3.988 4.921 . 0 0 "[ . 1 . 2]" 1
222 2 16 TYR QB 2 18 VAL H 4.000 . 6.000 4.943 4.545 5.291 . 0 0 "[ . 1 . 2]" 1
223 2 17 LEU HA 2 18 VAL H 3.000 . 3.500 3.486 3.363 3.553 0.053 9 0 "[ . 1 . 2]" 1
224 2 17 LEU QB 2 18 VAL H 2.500 . 3.900 2.891 2.629 3.318 . 0 0 "[ . 1 . 2]" 1
225 2 17 LEU HG 2 18 VAL H 4.000 . 5.000 5.014 4.853 5.154 0.154 3 0 "[ . 1 . 2]" 1
226 2 18 VAL H 2 19 CYS H 2.500 . 2.900 2.495 2.234 2.853 . 0 0 "[ . 1 . 2]" 1
227 2 18 VAL H 2 19 CYS HA 4.000 . 5.500 5.142 4.944 5.409 . 0 0 "[ . 1 . 2]" 1
228 2 18 VAL H 2 19 CYS QB 4.000 . 6.000 4.673 4.307 4.990 . 0 0 "[ . 1 . 2]" 1
229 2 15 LEU MD2 2 19 CYS H 4.000 . 6.000 3.987 3.436 4.525 . 0 0 "[ . 1 . 2]" 1
230 2 15 LEU HA 2 19 CYS H 3.000 . 4.000 3.743 3.098 4.189 0.189 13 0 "[ . 1 . 2]" 1
231 2 16 TYR HA 2 19 CYS H 3.000 . 3.500 3.794 3.300 4.270 0.770 20 6 "[* * . * -1 *. +]" 1
232 2 17 LEU HA 2 19 CYS H 4.000 . 5.000 4.621 4.144 5.120 0.120 20 0 "[ . 1 . 2]" 1
233 2 18 VAL HA 2 19 CYS H 3.000 . 4.000 3.559 3.457 3.614 . 0 0 "[ . 1 . 2]" 1
234 2 18 VAL HB 2 19 CYS H 3.000 . 3.500 3.559 3.316 4.012 0.512 2 2 "[ + - 1 . 2]" 1
235 2 18 VAL MG1 2 19 CYS H 4.000 . 5.000 4.021 3.898 4.147 . 0 0 "[ . 1 . 2]" 1
236 2 18 VAL MG2 2 19 CYS H 3.000 . 4.500 1.957 1.820 2.171 . 0 0 "[ . 1 . 2]" 1
237 2 18 VAL HB 2 19 CYS HA 4.000 . 5.000 4.382 4.191 4.607 . 0 0 "[ . 1 . 2]" 1
238 2 18 VAL HA 2 19 CYS HA 4.000 . 5.000 4.615 4.514 4.725 . 0 0 "[ . 1 . 2]" 1
239 2 19 CYS H 2 20 GLY H 2.500 . 2.900 2.537 2.200 2.772 . 0 0 "[ . 1 . 2]" 1
240 2 19 CYS HA 2 22 ARG QB 4.000 . 6.500 3.527 2.713 4.580 . 0 0 "[ . 1 . 2]" 1
241 2 19 CYS QB 2 20 GLY H 4.000 . 5.000 2.391 1.968 3.829 . 0 0 "[ . 1 . 2]" 1
242 2 19 CYS HA 2 20 GLY H 3.000 . 3.500 3.532 2.915 3.585 0.085 16 0 "[ . 1 . 2]" 1
243 2 20 GLY H 2 22 ARG H 3.000 . 4.000 3.696 3.258 4.103 0.103 13 0 "[ . 1 . 2]" 1
244 2 19 CYS QB 2 22 ARG HA 4.000 . 5.000 4.307 4.161 4.544 . 0 0 "[ . 1 . 2]" 1
245 2 20 GLY QA 2 21 GLU H 2.500 . 3.900 2.311 2.118 2.679 . 0 0 "[ . 1 . 2]" 1
246 2 21 GLU H 2 22 ARG H 2.500 . 2.900 2.648 2.403 2.827 . 0 0 "[ . 1 . 2]" 1
247 1 20 CYS QB 2 22 ARG H 4.000 . 5.300 4.570 4.225 4.805 . 0 0 "[ . 1 . 2]" 1
248 2 19 CYS HA 2 22 ARG HE 4.000 . 5.000 4.162 2.941 5.760 0.760 3 2 "[ -+ . 1 . 2]" 1
249 2 20 GLY QA 2 22 ARG H 2.500 . 3.900 3.455 3.210 3.622 . 0 0 "[ . 1 . 2]" 1
250 2 21 GLU QG 2 22 ARG H 4.000 . 5.300 4.439 3.935 4.746 . 0 0 "[ . 1 . 2]" 1
251 2 21 GLU QB 2 22 ARG H 2.500 . 3.900 3.333 3.069 3.623 . 0 0 "[ . 1 . 2]" 1
252 2 22 ARG H 2 23 GLY H 3.000 . 3.500 2.769 2.099 3.731 0.231 16 0 "[ . 1 . 2]" 1
253 2 22 ARG HA 2 23 GLY H 3.000 . 3.500 3.216 2.166 3.581 0.081 12 0 "[ . 1 . 2]" 1
254 2 22 ARG QB 2 23 GLY H 3.000 . 4.500 3.255 2.312 3.889 . 0 0 "[ . 1 . 2]" 1
255 2 22 ARG QG 2 23 GLY H 4.000 . 6.000 4.043 2.082 4.679 . 0 0 "[ . 1 . 2]" 1
256 2 12 VAL MG1 2 24 PHE QD 4.000 . 6.500 3.390 2.314 4.774 . 0 0 "[ . 1 . 2]" 1
257 2 12 VAL MG1 2 24 PHE QE 4.000 . 6.000 2.579 1.918 3.925 . 0 0 "[ . 1 . 2]" 1
258 2 12 VAL MG2 2 24 PHE QE 4.000 . 6.000 4.313 3.732 4.615 . 0 0 "[ . 1 . 2]" 1
259 2 15 LEU MD1 2 24 PHE QD 4.000 . 6.000 2.740 1.806 3.726 . 0 0 "[ . 1 . 2]" 1
260 2 15 LEU MD2 2 24 PHE QD 4.000 . 6.000 3.431 2.294 4.015 . 0 0 "[ . 1 . 2]" 1
261 2 15 LEU MD1 2 24 PHE QE 4.000 . 6.500 3.786 2.688 4.712 . 0 0 "[ . 1 . 2]" 1
262 2 15 LEU MD2 2 24 PHE QE 4.000 . 7.000 4.846 4.049 5.353 . 0 0 "[ . 1 . 2]" 1
263 2 15 LEU QB 2 24 PHE QD 4.000 . 6.500 2.774 1.861 3.455 . 0 0 "[ . 1 . 2]" 1
264 2 15 LEU QB 2 24 PHE QE 4.000 . 6.500 3.378 2.565 4.007 . 0 0 "[ . 1 . 2]" 1
265 2 16 TYR HA 2 24 PHE QD 4.000 . 5.500 3.494 2.385 4.505 . 0 0 "[ . 1 . 2]" 1
266 2 16 TYR HA 2 24 PHE QE 4.000 . 4.700 2.875 1.878 4.145 . 0 0 "[ . 1 . 2]" 1
267 2 19 CYS QB 2 24 PHE QD 4.000 . 6.000 3.512 2.634 4.762 . 0 0 "[ . 1 . 2]" 1
268 2 23 GLY QA 2 24 PHE H 2.500 . 3.900 2.428 2.165 2.954 . 0 0 "[ . 1 . 2]" 1
269 2 23 GLY QA 2 24 PHE QD 4.000 . 6.500 3.414 2.914 4.302 . 0 0 "[ . 1 . 2]" 1
270 2 24 PHE H 2 25 PHE H 4.000 . 5.000 4.492 4.296 4.642 . 0 0 "[ . 1 . 2]" 1
271 2 24 PHE QD 2 25 PHE HA 4.000 . 7.000 4.367 2.953 5.937 . 0 0 "[ . 1 . 2]" 1
272 2 24 PHE HA 2 25 PHE H 2.500 . 2.900 2.632 2.387 2.872 . 0 0 "[ . 1 . 2]" 1
273 2 24 PHE QB 2 25 PHE H 2.500 . 3.900 2.076 1.809 2.472 . 0 0 "[ . 1 . 2]" 1
274 2 25 PHE H 2 26 TYR H 2.500 . 2.900 2.743 2.220 2.971 0.071 7 0 "[ . 1 . 2]" 1
275 2 25 PHE QD 2 27 THR MG 4.000 . 6.700 3.326 2.017 5.048 . 0 0 "[ . 1 . 2]" 1
276 2 25 PHE QE 2 27 THR MG 4.000 . 6.500 3.365 2.144 4.557 . 0 0 "[ . 1 . 2]" 1
277 2 12 VAL MG1 2 26 TYR QD 4.000 . 6.000 2.303 1.845 3.255 . 0 0 "[ . 1 . 2]" 1
278 2 12 VAL MG2 2 26 TYR QD 4.000 . 6.500 4.205 3.408 5.019 . 0 0 "[ . 1 . 2]" 1
279 2 12 VAL MG1 2 26 TYR QE 4.000 . 6.000 2.920 2.136 3.707 . 0 0 "[ . 1 . 2]" 1
280 2 12 VAL MG2 2 26 TYR QE 4.000 . 7.500 3.950 2.717 5.065 . 0 0 "[ . 1 . 2]" 1
281 2 15 LEU MD1 2 26 TYR QD 4.000 . 6.000 3.604 3.149 3.941 . 0 0 "[ . 1 . 2]" 1
282 2 15 LEU MD2 2 26 TYR QD 3.000 . 8.000 5.722 5.377 6.156 . 0 0 "[ . 1 . 2]" 1
283 2 15 LEU MD1 2 26 TYR QE 4.000 . 7.000 5.073 4.209 5.347 . 0 0 "[ . 1 . 2]" 1
284 2 25 PHE HA 2 26 TYR H 3.000 . 4.000 3.082 2.306 3.590 . 0 0 "[ . 1 . 2]" 1
285 2 25 PHE QB 2 26 TYR H 4.000 . 5.000 3.164 1.769 4.028 0.031 15 0 "[ . 1 . 2]" 1
286 2 26 TYR H 2 27 THR H 4.000 . 5.000 3.925 3.178 4.482 . 0 0 "[ . 1 . 2]" 1
287 2 26 TYR QE 2 28 LYS QB 3.000 . 8.000 4.627 2.165 6.375 . 0 0 "[ . 1 . 2]" 1
288 2 25 PHE QB 2 27 THR H 4.000 . 6.500 4.716 3.656 5.888 . 0 0 "[ . 1 . 2]" 1
289 2 26 TYR HA 2 27 THR H 2.500 . 3.900 2.420 2.180 3.614 . 0 0 "[ . 1 . 2]" 1
290 2 26 TYR QB 2 27 THR H 3.000 . 4.500 3.868 2.785 4.074 . 0 0 "[ . 1 . 2]" 1
291 2 26 TYR QB 2 27 THR HA 4.000 . 5.500 4.693 4.467 5.020 . 0 0 "[ . 1 . 2]" 1
292 2 27 THR HA 2 28 LYS H 2.500 . 2.900 2.413 2.159 2.722 . 0 0 "[ . 1 . 2]" 1
293 2 27 THR HB 2 28 LYS H 2.500 . 2.900 2.546 2.129 2.933 0.033 6 0 "[ . 1 . 2]" 1
294 2 28 LYS QB 2 29 PRO QD 4.000 . 5.500 2.541 1.785 3.841 0.015 10 0 "[ . 1 . 2]" 1
295 2 29 PRO HA 2 30 THR H 2.500 . 2.900 2.531 2.171 3.265 0.365 6 0 "[ . 1 . 2]" 1
296 2 29 PRO QB 2 30 THR H 2.500 . 3.900 3.024 2.119 3.743 . 0 0 "[ . 1 . 2]" 1
297 1 2 ILE HA 1 5 GLN QB 4.000 . 6.000 3.836 2.628 5.418 . 0 0 "[ . 1 . 2]" 1
298 1 3 VAL HA 2 11 LEU MD1 3.000 . 4.500 2.472 1.836 3.815 . 0 0 "[ . 1 . 2]" 1
299 1 3 VAL HA 2 11 LEU MD2 3.000 . 4.500 2.972 1.829 3.491 . 0 0 "[ . 1 . 2]" 1
300 1 2 ILE MG 1 6 CYS QB 4.000 . 7.000 4.571 3.428 5.048 . 0 0 "[ . 1 . 2]" 1
301 1 6 CYS QB 2 6 LEU HG 4.000 . 5.000 3.199 1.949 4.095 . 0 0 "[ . 1 . 2]" 1
302 1 6 CYS QB 2 6 LEU QB 4.000 . 4.700 1.896 1.722 2.326 0.078 20 0 "[ . 1 . 2]" 1
303 1 6 CYS QB 2 6 LEU MD1 4.000 . 5.000 3.502 3.198 3.699 . 0 0 "[ . 1 . 2]" 1
304 1 6 CYS QB 2 6 LEU MD2 4.000 . 6.000 3.721 2.101 4.279 . 0 0 "[ . 1 . 2]" 1
305 1 6 CYS QB 2 11 LEU MD1 4.000 . 5.000 3.349 3.025 3.619 . 0 0 "[ . 1 . 2]" 1
306 1 6 CYS QB 2 11 LEU MD2 4.000 . 4.700 1.984 1.640 2.258 0.160 7 0 "[ . 1 . 2]" 1
307 1 7 CYS QB 1 8 THR MG 4.000 . 7.000 3.581 2.531 4.889 . 0 0 "[ . 1 . 2]" 1
308 1 7 CYS HA 2 5 ALA MB 3.000 . 4.500 3.408 3.024 3.715 . 0 0 "[ . 1 . 2]" 1
309 1 11 CYS QB 1 15 GLN QG 4.000 . 7.000 5.058 3.836 5.434 . 0 0 "[ . 1 . 2]" 1
310 1 11 CYS QB 1 15 GLN QB 4.000 . 7.000 3.906 3.308 4.428 . 0 0 "[ . 1 . 2]" 1
311 1 11 CYS QB 1 16 LEU QB 4.000 . 5.500 3.544 3.042 3.904 . 0 0 "[ . 1 . 2]" 1
312 1 11 CYS QB 1 16 LEU MD1 4.000 . 5.300 3.036 2.601 3.651 . 0 0 "[ . 1 . 2]" 1
313 1 11 CYS QB 1 16 LEU MD2 4.000 . 6.000 4.193 4.052 4.419 . 0 0 "[ . 1 . 2]" 1
314 1 13 LEU HA 1 16 LEU MD1 4.000 . 5.000 4.203 3.700 4.606 . 0 0 "[ . 1 . 2]" 1
315 1 13 LEU HA 1 16 LEU MD2 2.500 . 3.900 3.128 2.920 3.393 . 0 0 "[ . 1 . 2]" 1
316 1 14 TYR QD 1 15 GLN QG 3.000 . 8.000 3.398 2.235 5.907 . 0 0 "[ . 1 . 2]" 1
317 1 14 TYR QD 1 15 GLN QB 4.000 . 6.500 4.811 4.051 5.309 . 0 0 "[ . 1 . 2]" 1
318 1 14 TYR HA 1 17 GLU QG 4.000 . 6.000 4.231 2.484 4.998 . 0 0 "[ . 1 . 2]" 1
319 1 14 TYR HA 1 17 GLU QB 3.000 . 4.500 2.926 2.548 3.337 . 0 0 "[ . 1 . 2]" 1
320 1 13 LEU MD1 1 16 LEU QB 4.000 . 4.700 3.035 2.624 3.297 . 0 0 "[ . 1 . 2]" 1
321 1 13 LEU MD2 1 16 LEU QB 4.000 . 6.000 4.705 4.514 4.893 . 0 0 "[ . 1 . 2]" 1
322 1 16 LEU HA 2 15 LEU MD1 4.000 . 6.500 4.863 4.473 5.244 . 0 0 "[ . 1 . 2]" 1
323 1 16 LEU HA 2 15 LEU MD2 4.000 . 5.000 3.566 3.104 3.809 . 0 0 "[ . 1 . 2]" 1
324 1 2 ILE HB 1 19 TYR QE 4.000 . 7.000 4.345 1.997 5.374 . 0 0 "[ . 1 . 2]" 1
325 1 2 ILE QG 1 19 TYR QE 3.000 . 8.000 4.112 2.190 5.629 . 0 0 "[ . 1 . 2]" 1
326 1 15 GLN HA 1 19 TYR QE 4.000 . 7.000 5.751 4.947 6.494 . 0 0 "[ . 1 . 2]" 1
327 1 16 LEU HG 1 19 TYR QD 4.000 . 7.000 3.421 2.584 4.820 . 0 0 "[ . 1 . 2]" 1
328 1 16 LEU MD1 1 19 TYR QD 4.000 . 6.000 2.536 1.777 3.994 0.023 10 0 "[ . 1 . 2]" 1
329 1 16 LEU MD2 1 19 TYR QD 4.000 . 7.000 4.376 3.865 5.338 . 0 0 "[ . 1 . 2]" 1
330 1 18 ASN QB 1 19 TYR QE 3.000 . 8.000 3.847 3.242 4.805 . 0 0 "[ . 1 . 2]" 1
331 1 19 TYR QD 2 26 TYR HA 4.000 . 7.000 4.814 2.012 5.722 . 0 0 "[ . 1 . 2]" 1
332 1 20 CYS HA 2 15 LEU MD1 4.000 . 6.000 4.383 4.085 4.713 . 0 0 "[ . 1 . 2]" 1
333 1 20 CYS HA 2 15 LEU MD2 4.000 . 6.000 3.386 2.497 4.093 . 0 0 "[ . 1 . 2]" 1
334 1 20 CYS HA 2 19 CYS QB 2.500 . 3.900 3.629 2.966 3.936 0.036 9 0 "[ . 1 . 2]" 1
335 1 20 CYS HA 2 24 PHE QB 2.500 . 3.900 2.469 1.853 3.275 . 0 0 "[ . 1 . 2]" 1
336 1 13 LEU MD1 2 1 PHE QB 4.000 . 7.000 4.207 3.182 4.995 . 0 0 "[ . 1 . 2]" 1
337 1 13 LEU MD2 2 1 PHE QB 4.000 . 7.000 3.316 2.169 4.255 . 0 0 "[ . 1 . 2]" 1
338 1 13 LEU MD1 2 1 PHE QD 4.000 . 6.000 3.162 1.861 4.160 . 0 0 "[ . 1 . 2]" 1
339 1 13 LEU MD2 2 1 PHE QD 4.000 . 6.000 2.675 1.825 3.458 . 0 0 "[ . 1 . 2]" 1
340 1 13 LEU MD1 2 1 PHE HZ 4.000 . 6.000 3.989 3.010 4.872 . 0 0 "[ . 1 . 2]" 1
341 1 13 LEU MD2 2 1 PHE HZ 4.000 . 6.000 4.120 2.725 4.976 . 0 0 "[ . 1 . 2]" 1
342 1 13 LEU MD1 2 1 PHE QE 4.000 . 6.000 2.861 1.957 4.078 . 0 0 "[ . 1 . 2]" 1
343 1 13 LEU MD2 2 1 PHE QE 4.000 . 7.000 3.019 2.147 3.856 . 0 0 "[ . 1 . 2]" 1
344 2 1 PHE QB 2 2 VAL MG1 4.000 . 7.000 3.424 2.450 5.233 . 0 0 "[ . 1 . 2]" 1
345 2 1 PHE QB 2 2 VAL MG2 4.000 . 7.000 4.227 2.355 5.270 . 0 0 "[ . 1 . 2]" 1
346 2 1 PHE QD 2 14 ALA MB 4.000 . 7.000 4.788 3.561 5.292 . 0 0 "[ . 1 . 2]" 1
347 2 1 PHE HZ 2 14 ALA MB 4.000 . 6.000 3.882 3.113 4.501 . 0 0 "[ . 1 . 2]" 1
348 2 1 PHE QE 2 14 ALA MB 4.000 . 6.000 3.410 2.172 4.105 . 0 0 "[ . 1 . 2]" 1
349 1 10 ILE MG 2 3 ASN HA 3.000 . 4.500 2.440 1.815 3.527 . 0 0 "[ . 1 . 2]" 1
350 1 10 ILE MD 2 3 ASN QB 4.000 . 7.000 4.201 2.966 4.798 . 0 0 "[ . 1 . 2]" 1
351 1 10 ILE MG 2 4 GLN HA 2.500 . 3.900 3.204 2.841 3.430 . 0 0 "[ . 1 . 2]" 1
352 2 2 VAL MG1 2 4 GLN QB 4.000 . 7.000 4.430 3.298 5.280 . 0 0 "[ . 1 . 2]" 1
353 2 2 VAL MG2 2 4 GLN QB 4.000 . 7.000 2.565 1.811 5.106 . 0 0 "[ . 1 . 2]" 1
354 2 4 GLN HA 2 5 ALA MB 4.000 . 6.000 4.028 3.854 4.294 . 0 0 "[ . 1 . 2]" 1
355 2 6 LEU HA 2 10 ASP QB 4.000 . 6.000 2.311 1.670 2.799 0.130 8 0 "[ . 1 . 2]" 1
356 2 6 LEU QB 2 11 LEU MD1 4.000 . 5.300 3.432 2.938 3.667 . 0 0 "[ . 1 . 2]" 1
357 2 6 LEU QB 2 11 LEU MD2 4.000 . 4.700 1.938 1.630 2.128 0.170 15 0 "[ . 1 . 2]" 1
358 2 6 LEU QB 2 7 CYS HA 4.000 . 6.000 4.194 3.625 4.302 . 0 0 "[ . 1 . 2]" 1
359 2 7 CYS HA 2 11 LEU QB 4.000 . 6.000 4.712 2.769 5.354 . 0 0 "[ . 1 . 2]" 1
360 2 6 LEU MD1 2 10 ASP QB 4.000 . 5.000 2.660 2.136 3.404 . 0 0 "[ . 1 . 2]" 1
361 2 6 LEU MD2 2 10 ASP QB 4.000 . 4.700 2.956 2.730 3.473 . 0 0 "[ . 1 . 2]" 1
362 2 11 LEU QB 2 15 LEU MD1 4.000 . 5.500 2.745 1.758 3.954 0.042 11 0 "[ . 1 . 2]" 1
363 2 11 LEU QB 2 15 LEU MD2 4.000 . 7.500 4.617 4.066 5.676 . 0 0 "[ . 1 . 2]" 1
364 2 12 VAL MG1 2 13 GLU HA 4.000 . 6.500 5.382 5.294 5.474 . 0 0 "[ . 1 . 2]" 1
365 2 12 VAL MG2 2 13 GLU HA 4.000 . 5.000 3.298 2.857 3.561 . 0 0 "[ . 1 . 2]" 1
366 2 13 GLU HA 2 17 LEU QB 4.000 . 6.000 4.538 4.006 5.079 . 0 0 "[ . 1 . 2]" 1
367 2 11 LEU MD2 2 14 ALA MB 4.000 . 7.000 3.994 3.711 4.205 . 0 0 "[ . 1 . 2]" 1
368 2 14 ALA MB 2 18 VAL MG1 4.000 . 5.500 3.505 3.146 3.894 . 0 0 "[ . 1 . 2]" 1
369 2 14 ALA MB 2 18 VAL MG2 4.000 . 6.000 3.825 3.608 3.982 . 0 0 "[ . 1 . 2]" 1
370 1 16 LEU MD1 2 15 LEU HA 4.000 . 6.000 4.412 3.685 4.836 . 0 0 "[ . 1 . 2]" 1
371 1 16 LEU MD2 2 15 LEU HA 3.000 . 4.500 2.548 2.214 2.851 . 0 0 "[ . 1 . 2]" 1
372 2 14 ALA MB 2 15 LEU HA 4.000 . 6.000 3.937 3.794 4.000 . 0 0 "[ . 1 . 2]" 1
373 2 16 TYR QD 2 17 LEU QB 4.000 . 7.500 4.377 2.630 5.814 . 0 0 "[ . 1 . 2]" 1
374 2 12 VAL MG1 2 16 TYR QD 3.000 . 8.000 4.052 3.297 4.706 . 0 0 "[ . 1 . 2]" 1
375 2 13 GLU QB 2 16 TYR QD 3.000 . 8.000 4.882 3.697 5.302 . 0 0 "[ . 1 . 2]" 1
376 2 15 LEU MD1 2 16 TYR QD 3.000 . 8.000 5.453 5.072 5.837 . 0 0 "[ . 1 . 2]" 1
377 2 15 LEU MD2 2 16 TYR QD 3.000 . 8.500 6.109 5.706 6.510 . 0 0 "[ . 1 . 2]" 1
378 2 15 LEU MD1 2 18 VAL HB 3.000 . 8.000 6.921 6.772 7.057 . 0 0 "[ . 1 . 2]" 1
379 2 15 LEU MD2 2 18 VAL HB 4.000 . 6.000 4.465 4.184 4.855 . 0 0 "[ . 1 . 2]" 1
380 2 18 VAL MG1 2 19 CYS HA 4.000 . 6.500 5.428 5.310 5.514 . 0 0 "[ . 1 . 2]" 1
381 2 18 VAL MG2 2 19 CYS HA 4.000 . 5.000 3.774 3.437 4.127 . 0 0 "[ . 1 . 2]" 1
382 2 18 VAL MG1 2 19 CYS QB 4.000 . 7.500 5.447 5.133 5.716 . 0 0 "[ . 1 . 2]" 1
383 2 18 VAL MG2 2 19 CYS QB 4.000 . 7.000 3.229 2.640 3.687 . 0 0 "[ . 1 . 2]" 1
384 2 15 LEU MD1 2 24 PHE HA 4.000 . 6.000 4.332 3.582 4.898 . 0 0 "[ . 1 . 2]" 1
385 2 15 LEU MD2 2 24 PHE HA 4.000 . 6.000 4.116 3.071 4.833 . 0 0 "[ . 1 . 2]" 1
386 2 15 LEU MD1 2 24 PHE QB 4.000 . 7.000 2.237 1.650 2.839 0.150 8 0 "[ . 1 . 2]" 1
387 2 15 LEU MD2 2 24 PHE QB 4.000 . 7.000 2.495 2.191 2.867 . 0 0 "[ . 1 . 2]" 1
388 2 16 TYR QB 2 24 PHE HZ 3.000 . 4.500 3.687 3.303 4.112 . 0 0 "[ . 1 . 2]" 1
389 2 16 TYR QB 2 24 PHE QE 4.000 . 6.000 2.957 1.744 4.220 0.056 8 0 "[ . 1 . 2]" 1
390 1 19 TYR HA 2 25 PHE QD 4.000 . 7.000 5.602 3.904 6.495 . 0 0 "[ . 1 . 2]" 1
391 1 21 ASN HA 2 25 PHE QD 4.000 . 7.000 5.541 2.810 6.544 . 0 0 "[ . 1 . 2]" 1
392 2 25 PHE QD 2 27 THR HA 4.000 . 7.000 5.603 4.035 6.539 . 0 0 "[ . 1 . 2]" 1
393 1 2 ILE MG 2 26 TYR QD 4.000 . 6.000 3.214 2.377 4.493 . 0 0 "[ . 1 . 2]" 1
394 1 2 ILE MG 2 26 TYR QE 4.000 . 7.000 4.464 3.508 5.354 . 0 0 "[ . 1 . 2]" 1
395 1 3 VAL MG1 2 26 TYR QD 3.000 . 8.000 4.468 3.233 5.603 . 0 0 "[ . 1 . 2]" 1
396 1 3 VAL MG2 2 26 TYR QD 4.000 . 6.000 3.250 1.656 4.828 0.144 7 0 "[ . 1 . 2]" 1
397 1 3 VAL MG1 2 26 TYR QE 4.000 . 6.500 3.135 2.026 4.276 . 0 0 "[ . 1 . 2]" 1
398 1 3 VAL MG2 2 26 TYR QE 4.000 . 6.500 2.326 1.813 3.472 . 0 0 "[ . 1 . 2]" 1
399 2 11 LEU MD1 2 26 TYR HA 4.000 . 6.000 4.786 4.450 4.947 . 0 0 "[ . 1 . 2]" 1
400 2 11 LEU MD2 2 26 TYR HA 4.000 . 7.000 5.569 5.207 5.869 . 0 0 "[ . 1 . 2]" 1
401 2 11 LEU MD1 2 26 TYR QD 4.000 . 6.500 2.859 2.063 3.653 . 0 0 "[ . 1 . 2]" 1
402 2 11 LEU MD2 2 26 TYR QD 4.000 . 7.000 4.090 3.444 4.862 . 0 0 "[ . 1 . 2]" 1
403 2 11 LEU QB 2 26 TYR QE 3.000 . 8.000 3.240 2.280 4.083 . 0 0 "[ . 1 . 2]" 1
404 2 11 LEU MD1 2 26 TYR QE 4.000 . 6.000 2.586 1.810 4.202 . 0 0 "[ . 1 . 2]" 1
405 2 11 LEU MD2 2 26 TYR QE 4.000 . 7.000 4.476 3.666 5.288 . 0 0 "[ . 1 . 2]" 1
406 2 26 TYR QD 2 27 THR MG 4.000 . 6.500 4.541 2.370 4.950 . 0 0 "[ . 1 . 2]" 1
407 2 26 TYR QE 2 27 THR HA 4.000 . 7.000 5.056 3.775 5.714 . 0 0 "[ . 1 . 2]" 1
408 2 26 TYR QE 2 28 LYS QG 3.000 . 8.000 4.716 3.535 6.153 . 0 0 "[ . 1 . 2]" 1
409 2 28 LYS HA 2 29 PRO QD 2.500 . 3.900 2.432 1.880 3.590 . 0 0 "[ . 1 . 2]" 1
410 2 28 LYS QD 2 29 PRO QD 4.000 . 5.500 3.394 1.975 4.413 . 0 0 "[ . 1 . 2]" 1
411 1 13 LEU HA 2 18 VAL MG1 4.000 . 6.000 3.192 2.487 4.020 . 0 0 "[ . 1 . 2]" 1
412 1 13 LEU HA 2 18 VAL MG2 4.000 . 6.000 4.281 3.913 4.859 . 0 0 "[ . 1 . 2]" 1
413 1 3 VAL MG1 1 19 TYR QE 3.000 . 8.500 5.839 4.643 6.825 . 0 0 "[ . 1 . 2]" 1
414 1 3 VAL MG2 1 19 TYR QE 3.000 . 8.500 5.183 4.149 6.368 . 0 0 "[ . 1 . 2]" 1
415 1 16 LEU QB 1 19 TYR QE 3.000 . 8.000 4.807 4.093 5.512 . 0 0 "[ . 1 . 2]" 1
416 1 13 LEU MD1 2 4 GLN QB 4.000 . 7.500 5.272 4.287 5.598 . 0 0 "[ . 1 . 2]" 1
417 2 6 LEU HA 2 11 LEU MD1 4.000 . 7.000 4.743 4.311 5.493 . 0 0 "[ . 1 . 2]" 1
418 2 6 LEU HA 2 11 LEU MD2 4.000 . 6.500 3.979 3.553 4.456 . 0 0 "[ . 1 . 2]" 1
419 2 9 SER HA 2 12 VAL HB 4.000 . 5.000 4.651 4.431 5.028 0.028 6 0 "[ . 1 . 2]" 1
420 2 6 LEU MD1 2 10 ASP HA 4.000 . 5.000 4.073 3.286 5.093 0.093 5 0 "[ . 1 . 2]" 1
421 2 6 LEU MD2 2 10 ASP HA 4.000 . 6.000 4.823 4.723 4.941 . 0 0 "[ . 1 . 2]" 1
422 2 11 LEU HA 2 13 GLU QB 4.000 . 6.000 4.924 4.579 5.223 . 0 0 "[ . 1 . 2]" 1
423 2 11 LEU HA 2 15 LEU MD1 4.000 . 6.000 4.021 2.441 4.894 . 0 0 "[ . 1 . 2]" 1
424 2 11 LEU HA 2 15 LEU MD2 4.000 . 6.500 5.227 4.797 5.455 . 0 0 "[ . 1 . 2]" 1
425 1 16 LEU MD1 2 15 LEU QB 4.000 . 6.000 4.211 3.139 4.429 . 0 0 "[ . 1 . 2]" 1
426 1 16 LEU MD2 2 15 LEU QB 4.000 . 4.700 3.291 3.014 3.488 . 0 0 "[ . 1 . 2]" 1
427 2 11 LEU MD2 2 15 LEU QB 4.000 . 7.000 4.695 4.025 5.235 . 0 0 "[ . 1 . 2]" 1
428 2 15 LEU MD1 2 16 TYR QB 4.000 . 7.000 5.185 4.872 5.525 . 0 0 "[ . 1 . 2]" 1
429 2 15 LEU MD1 2 26 TYR QB 4.000 . 7.000 2.553 1.984 3.561 . 0 0 "[ . 1 . 2]" 1
430 2 15 LEU MD2 2 26 TYR QB 4.000 . 7.000 4.568 4.181 4.888 . 0 0 "[ . 1 . 2]" 1
431 1 3 VAL HA 1 4 GLU H 3.000 . 3.500 3.539 3.496 3.565 0.065 11 0 "[ . 1 . 2]" 1
432 1 3 VAL HB 1 4 GLU H 3.000 . 4.500 2.807 2.049 3.791 . 0 0 "[ . 1 . 2]" 1
433 1 3 VAL MG1 1 4 GLU H 3.000 . 4.500 3.150 1.845 3.943 . 0 0 "[ . 1 . 2]" 1
434 1 3 VAL MG2 1 4 GLU H 4.000 . 4.700 3.273 1.693 4.041 0.107 12 0 "[ . 1 . 2]" 1
435 1 6 CYS HA 1 11 CYS H 4.000 . 5.000 3.877 2.796 4.636 . 0 0 "[ . 1 . 2]" 1
436 1 11 CYS H 2 5 ALA MB 4.000 . 6.000 4.841 4.154 5.117 . 0 0 "[ . 1 . 2]" 1
437 1 16 LEU QB 1 18 ASN H 4.000 . 5.000 4.607 4.551 4.712 . 0 0 "[ . 1 . 2]" 1
438 1 2 ILE HA 1 19 TYR QE 4.000 . 5.000 3.273 2.107 4.944 . 0 0 "[ . 1 . 2]" 1
439 1 21 ASN QD 2 23 GLY QA 4.000 . 6.000 3.715 2.010 4.635 . 0 0 "[ . 1 . 2]" 1
440 1 21 ASN H 2 22 ARG QB 4.000 . 5.300 3.565 2.232 4.476 . 0 0 "[ . 1 . 2]" 1
441 2 5 ALA MB 2 7 CYS H 4.000 . 5.000 3.821 3.464 4.225 . 0 0 "[ . 1 . 2]" 1
442 2 6 LEU QB 2 7 CYS H 3.000 . 4.500 3.789 2.404 3.981 . 0 0 "[ . 1 . 2]" 1
443 2 12 VAL HB 2 14 ALA H 4.000 . 5.500 5.632 5.458 5.749 0.249 11 0 "[ . 1 . 2]" 1
444 2 14 ALA MB 2 15 LEU H 3.000 . 4.500 2.894 2.320 3.191 . 0 0 "[ . 1 . 2]" 1
445 2 15 LEU H 2 17 LEU QB 4.000 . 5.000 4.512 4.156 4.770 . 0 0 "[ . 1 . 2]" 1
446 2 12 VAL HA 2 16 TYR QD 4.000 . 5.000 3.924 3.459 4.310 . 0 0 "[ . 1 . 2]" 1
447 2 12 VAL HA 2 16 TYR QE 4.000 . 5.500 4.858 4.466 5.425 . 0 0 "[ . 1 . 2]" 1
448 2 19 CYS H 2 20 GLY QA 4.000 . 4.700 4.176 3.990 4.282 . 0 0 "[ . 1 . 2]" 1
449 2 15 LEU MD1 2 25 PHE H 4.000 . 5.300 3.461 2.522 4.220 . 0 0 "[ . 1 . 2]" 1
450 2 15 LEU MD2 2 25 PHE H 4.000 . 5.300 4.129 3.568 4.364 . 0 0 "[ . 1 . 2]" 1
451 1 20 CYS HA 2 25 PHE H 2.500 . 3.900 3.722 3.091 4.014 0.114 16 0 "[ . 1 . 2]" 1
452 1 3 VAL MG1 2 7 CYS QB 4.000 . 6.000 3.778 2.781 4.434 . 0 0 "[ . 1 . 2]" 1
453 1 2 ILE HA 1 2 ILE MD 4.000 . 6.000 2.843 1.824 4.180 . 0 0 "[ . 1 . 2]" 1
454 1 2 ILE HA 1 2 ILE MG 2.500 . 3.900 2.498 2.049 3.189 . 0 0 "[ . 1 . 2]" 1
455 1 2 ILE HB 1 2 ILE MD 3.000 . 4.500 2.935 2.111 3.223 . 0 0 "[ . 1 . 2]" 1
456 1 2 ILE H 1 2 ILE HB 4.000 . 5.000 2.904 2.229 3.853 . 0 0 "[ . 1 . 2]" 1
457 1 2 ILE H 1 2 ILE QG 4.000 . 5.000 2.906 1.884 4.377 . 0 0 "[ . 1 . 2]" 1
458 1 2 ILE H 1 2 ILE MG 4.000 . 5.000 3.238 2.057 3.801 . 0 0 "[ . 1 . 2]" 1
459 1 3 VAL HA 1 3 VAL MG1 3.000 . 4.500 2.461 2.075 3.206 . 0 0 "[ . 1 . 2]" 1
460 1 3 VAL HA 1 3 VAL MG2 3.000 . 4.500 2.506 2.043 3.194 . 0 0 "[ . 1 . 2]" 1
461 1 3 VAL H 1 3 VAL MG1 4.000 . 6.000 3.233 2.250 3.829 . 0 0 "[ . 1 . 2]" 1
462 1 3 VAL H 1 3 VAL MG2 4.000 . 6.000 2.560 1.880 3.808 . 0 0 "[ . 1 . 2]" 1
463 1 4 GLU HA 1 4 GLU HG3 2.500 . 3.900 3.613 2.977 4.194 0.294 2 0 "[ . 1 . 2]" 1
464 1 4 GLU HA 1 4 GLU HG2 3.000 . 3.500 2.793 2.384 4.180 0.680 9 1 "[ . +1 . 2]" 1
465 1 4 GLU H 1 4 GLU HB3 4.000 . 5.000 3.398 2.153 3.642 . 0 0 "[ . 1 . 2]" 1
466 1 4 GLU H 1 4 GLU HB2 3.000 . 3.500 2.871 2.556 3.589 0.089 3 0 "[ . 1 . 2]" 1
467 1 4 GLU H 1 4 GLU HG3 2.500 . 3.900 2.611 1.884 4.309 0.409 10 0 "[ . 1 . 2]" 1
468 1 4 GLU H 1 4 GLU HG2 3.000 . 3.500 2.487 1.952 3.430 . 0 0 "[ . 1 . 2]" 1
469 1 5 GLN HA 1 5 GLN HG3 4.000 . 5.000 2.649 2.051 3.468 . 0 0 "[ . 1 . 2]" 1
470 1 5 GLN HA 1 5 GLN HG2 4.000 . 5.000 3.091 2.061 3.731 . 0 0 "[ . 1 . 2]" 1
471 1 5 GLN H 1 5 GLN HB3 3.000 . 3.500 2.876 2.484 3.615 0.115 15 0 "[ . 1 . 2]" 1
472 1 5 GLN H 1 5 GLN HB2 2.500 . 2.900 2.497 2.094 2.932 0.032 5 0 "[ . 1 . 2]" 1
473 1 5 GLN H 1 5 GLN HG3 3.000 . 4.500 4.043 2.393 4.626 0.126 5 0 "[ . 1 . 2]" 1
474 1 5 GLN H 1 5 GLN HG2 4.000 . 5.000 4.283 2.900 4.700 . 0 0 "[ . 1 . 2]" 1
475 1 6 CYS H 1 6 CYS HB3 2.500 . 3.900 3.528 3.162 3.664 . 0 0 "[ . 1 . 2]" 1
476 1 6 CYS H 1 6 CYS HB2 2.500 . 2.900 2.319 2.111 2.606 . 0 0 "[ . 1 . 2]" 1
477 1 7 CYS H 1 7 CYS HB3 3.000 . 3.500 2.518 2.312 2.720 . 0 0 "[ . 1 . 2]" 1
478 1 7 CYS H 1 7 CYS HB2 2.500 . 2.900 2.660 2.404 3.031 0.131 11 0 "[ . 1 . 2]" 1
479 1 8 THR H 1 8 THR HB 2.500 . 3.900 3.239 2.245 3.920 0.020 4 0 "[ . 1 . 2]" 1
480 1 8 THR H 1 8 THR MG 4.000 . 6.000 2.285 1.972 2.970 . 0 0 "[ . 1 . 2]" 1
481 1 9 SER H 1 9 SER HB3 3.000 . 3.500 3.383 2.410 4.093 0.593 9 2 "[ . - +1 . 2]" 1
482 1 9 SER H 1 9 SER HB2 2.500 . 3.900 3.105 2.208 3.867 . 0 0 "[ . 1 . 2]" 1
483 1 10 ILE HA 1 10 ILE MG 2.500 . 3.900 2.157 1.958 2.557 . 0 0 "[ . 1 . 2]" 1
484 1 10 ILE HA 1 10 ILE MD 3.000 . 4.000 2.574 1.880 3.358 . 0 0 "[ . 1 . 2]" 1
485 1 10 ILE HB 1 10 ILE MD 2.500 . 3.900 3.042 2.042 3.233 . 0 0 "[ . 1 . 2]" 1
486 1 10 ILE H 1 10 ILE HB 2.500 . 3.900 3.121 2.605 3.728 . 0 0 "[ . 1 . 2]" 1
487 1 10 ILE H 1 10 ILE QG 4.000 . 6.000 2.262 1.901 3.222 . 0 0 "[ . 1 . 2]" 1
488 1 10 ILE H 1 10 ILE MG 4.000 . 6.000 3.642 2.175 3.967 . 0 0 "[ . 1 . 2]" 1
489 1 10 ILE H 1 10 ILE MD 4.000 . 5.300 2.427 1.840 3.801 . 0 0 "[ . 1 . 2]" 1
490 1 12 SER H 1 12 SER HB3 2.500 . 3.900 3.569 3.111 3.720 . 0 0 "[ . 1 . 2]" 1
491 1 12 SER H 1 12 SER HB2 2.500 . 3.900 2.649 2.211 3.452 . 0 0 "[ . 1 . 2]" 1
492 1 13 LEU HA 1 13 LEU HG 4.000 . 5.000 2.901 2.446 3.650 . 0 0 "[ . 1 . 2]" 1
493 1 13 LEU HA 1 13 LEU MD1 4.000 . 5.500 2.059 1.894 2.284 . 0 0 "[ . 1 . 2]" 1
494 1 13 LEU HA 1 13 LEU MD2 4.000 . 5.500 3.686 3.468 3.819 . 0 0 "[ . 1 . 2]" 1
495 1 13 LEU HB3 1 13 LEU MD1 3.000 . 4.500 3.009 2.642 3.202 . 0 0 "[ . 1 . 2]" 1
496 1 13 LEU HB3 1 13 LEU MD2 3.000 . 4.500 2.684 2.368 3.125 . 0 0 "[ . 1 . 2]" 1
497 1 13 LEU HB2 1 13 LEU MD2 3.000 . 4.500 2.226 2.035 2.355 . 0 0 "[ . 1 . 2]" 1
498 1 13 LEU H 1 13 LEU HB3 3.000 . 4.500 3.590 3.523 3.641 . 0 0 "[ . 1 . 2]" 1
499 1 13 LEU H 1 13 LEU HB2 3.000 . 4.500 2.482 2.187 2.961 . 0 0 "[ . 1 . 2]" 1
500 1 13 LEU H 1 13 LEU MD1 4.000 . 5.500 1.894 1.723 2.130 0.077 2 0 "[ . 1 . 2]" 1
501 1 13 LEU H 1 13 LEU MD2 4.000 . 5.500 2.929 1.589 3.619 0.211 5 0 "[ . 1 . 2]" 1
502 1 14 TYR H 1 14 TYR HB3 3.000 . 3.500 2.800 2.437 3.517 0.017 14 0 "[ . 1 . 2]" 1
503 1 14 TYR H 1 14 TYR HB2 3.000 . 3.500 2.752 2.366 3.374 . 0 0 "[ . 1 . 2]" 1
504 1 15 GLN HA 1 15 GLN HG3 4.000 . 5.000 3.543 2.824 3.841 . 0 0 "[ . 1 . 2]" 1
505 1 15 GLN HA 1 15 GLN HG2 4.000 . 5.000 2.839 2.209 3.971 . 0 0 "[ . 1 . 2]" 1
506 1 15 GLN H 1 15 GLN HB3 4.000 . 5.000 3.529 2.179 3.638 . 0 0 "[ . 1 . 2]" 1
507 1 15 GLN H 1 15 GLN HB2 4.000 . 5.000 2.454 2.191 2.973 . 0 0 "[ . 1 . 2]" 1
508 1 15 GLN H 1 15 GLN HG3 4.000 . 5.000 3.359 2.425 4.282 . 0 0 "[ . 1 . 2]" 1
509 1 15 GLN H 1 15 GLN HG2 4.000 . 5.000 2.870 2.260 4.230 . 0 0 "[ . 1 . 2]" 1
510 1 16 LEU HA 1 16 LEU HG 3.000 . 3.500 2.723 2.496 3.026 . 0 0 "[ . 1 . 2]" 1
511 1 16 LEU HA 1 16 LEU MD1 4.000 . 5.500 2.033 1.750 2.267 0.050 20 0 "[ . 1 . 2]" 1
512 1 16 LEU HA 1 16 LEU MD2 4.000 . 5.500 3.810 3.770 3.852 . 0 0 "[ . 1 . 2]" 1
513 1 16 LEU H 1 16 LEU HB3 3.000 . 3.500 2.748 2.494 2.979 . 0 0 "[ . 1 . 2]" 1
514 1 16 LEU H 1 16 LEU HG 4.000 . 5.000 4.473 4.402 4.529 . 0 0 "[ . 1 . 2]" 1
515 1 16 LEU H 1 16 LEU MD1 4.000 . 6.000 3.787 3.472 4.096 . 0 0 "[ . 1 . 2]" 1
516 1 16 LEU H 1 16 LEU MD2 4.000 . 6.000 4.280 4.190 4.333 . 0 0 "[ . 1 . 2]" 1
517 1 17 GLU HA 1 17 GLU HG3 3.000 . 4.500 2.948 2.296 3.758 . 0 0 "[ . 1 . 2]" 1
518 1 17 GLU HA 1 17 GLU HG2 3.000 . 4.500 2.972 2.106 4.180 . 0 0 "[ . 1 . 2]" 1
519 1 17 GLU H 1 17 GLU HB3 3.000 . 4.500 2.701 2.331 3.210 . 0 0 "[ . 1 . 2]" 1
520 1 17 GLU H 1 17 GLU HB2 3.000 . 4.500 2.602 2.114 3.596 . 0 0 "[ . 1 . 2]" 1
521 1 17 GLU H 1 17 GLU HG3 4.000 . 5.000 4.016 2.611 4.565 . 0 0 "[ . 1 . 2]" 1
522 1 18 ASN H 1 18 ASN HB3 3.000 . 3.500 2.881 2.393 3.476 . 0 0 "[ . 1 . 2]" 1
523 1 18 ASN H 1 18 ASN HB2 3.000 . 3.500 2.340 2.118 2.762 . 0 0 "[ . 1 . 2]" 1
524 1 19 TYR H 1 19 TYR HB3 2.500 . 3.900 3.606 3.510 3.685 . 0 0 "[ . 1 . 2]" 1
525 1 19 TYR H 1 19 TYR HB2 2.500 . 2.900 2.358 2.239 2.508 . 0 0 "[ . 1 . 2]" 1
526 1 19 TYR HA 1 19 TYR QD 4.000 . 5.000 2.344 1.867 3.189 . 0 0 "[ . 1 . 2]" 1
527 1 19 TYR H 1 19 TYR QD 4.000 . 5.500 2.979 2.073 3.452 . 0 0 "[ . 1 . 2]" 1
528 1 21 ASN HB3 1 21 ASN HD22 2.500 . 3.900 3.655 3.442 4.066 0.166 7 0 "[ . 1 . 2]" 1
529 1 21 ASN H 1 21 ASN HB3 4.000 . 5.000 3.093 2.499 3.990 . 0 0 "[ . 1 . 2]" 1
530 1 21 ASN H 1 21 ASN HB2 4.000 . 5.000 3.140 2.189 3.882 . 0 0 "[ . 1 . 2]" 1
531 2 2 VAL HA 2 2 VAL MG1 3.000 . 4.500 2.559 2.193 3.216 . 0 0 "[ . 1 . 2]" 1
532 2 2 VAL HA 2 2 VAL MG2 3.000 . 4.500 3.064 2.112 3.216 . 0 0 "[ . 1 . 2]" 1
533 2 2 VAL H 2 2 VAL HB 4.000 . 5.000 3.748 2.402 4.012 . 0 0 "[ . 1 . 2]" 1
534 2 2 VAL H 2 2 VAL MG1 4.000 . 6.000 2.758 2.246 4.029 . 0 0 "[ . 1 . 2]" 1
535 2 2 VAL H 2 2 VAL MG2 3.000 . 4.500 2.603 2.200 4.018 . 0 0 "[ . 1 . 2]" 1
536 2 3 ASN H 2 3 ASN HB3 3.000 . 4.500 3.285 2.619 4.077 . 0 0 "[ . 1 . 2]" 1
537 2 3 ASN H 2 3 ASN HB2 3.000 . 4.500 2.616 2.099 3.648 . 0 0 "[ . 1 . 2]" 1
538 2 4 GLN HA 2 4 GLN HG3 4.000 . 5.000 3.291 2.149 4.103 . 0 0 "[ . 1 . 2]" 1
539 2 4 GLN HA 2 4 GLN HG2 4.000 . 5.000 3.180 2.081 4.138 . 0 0 "[ . 1 . 2]" 1
540 2 4 GLN QE 2 4 GLN HG3 3.000 . 4.500 2.776 2.119 3.381 . 0 0 "[ . 1 . 2]" 1
541 2 4 GLN QE 2 4 GLN HG2 3.000 . 4.500 2.733 2.159 3.371 . 0 0 "[ . 1 . 2]" 1
542 2 4 GLN H 2 4 GLN HB3 3.000 . 3.500 2.896 2.072 3.881 0.381 20 0 "[ . 1 . 2]" 1
543 2 4 GLN H 2 4 GLN HB2 3.000 . 3.500 3.087 2.077 3.697 0.197 1 0 "[ . 1 . 2]" 1
544 2 4 GLN H 2 4 GLN HG3 4.000 . 5.000 3.715 2.882 4.320 . 0 0 "[ . 1 . 2]" 1
545 2 4 GLN H 2 4 GLN HG2 3.000 . 4.500 3.270 1.922 4.942 0.442 10 0 "[ . 1 . 2]" 1
546 2 5 ALA H 2 5 ALA MB 2.500 . 3.500 2.425 2.075 3.108 . 0 0 "[ . 1 . 2]" 1
547 2 6 LEU H 2 6 LEU HB3 4.000 . 5.000 3.682 3.415 4.147 . 0 0 "[ . 1 . 2]" 1
548 2 6 LEU H 2 6 LEU HB2 3.000 . 3.500 2.846 2.235 3.481 . 0 0 "[ . 1 . 2]" 1
549 2 6 LEU HA 2 6 LEU HG 4.000 . 5.000 3.374 2.003 3.672 . 0 0 "[ . 1 . 2]" 1
550 2 6 LEU HA 2 6 LEU MD1 4.000 . 5.500 2.289 1.941 2.593 . 0 0 "[ . 1 . 2]" 1
551 2 6 LEU HA 2 6 LEU MD2 4.000 . 5.500 2.254 1.858 3.585 . 0 0 "[ . 1 . 2]" 1
552 2 6 LEU H 2 6 LEU MD1 4.000 . 6.500 4.216 3.922 4.477 . 0 0 "[ . 1 . 2]" 1
553 2 6 LEU H 2 6 LEU MD2 4.000 . 6.500 3.197 2.276 4.916 . 0 0 "[ . 1 . 2]" 1
554 2 7 CYS H 2 7 CYS HB3 4.000 . 5.000 3.530 2.941 3.991 . 0 0 "[ . 1 . 2]" 1
555 2 7 CYS H 2 7 CYS HB2 4.000 . 5.000 2.928 2.597 3.648 . 0 0 "[ . 1 . 2]" 1
556 2 9 SER H 2 9 SER HB3 3.000 . 3.500 3.328 2.076 3.623 0.123 5 0 "[ . 1 . 2]" 1
557 2 9 SER H 2 9 SER HB2 3.000 . 3.500 2.457 2.103 3.429 . 0 0 "[ . 1 . 2]" 1
558 2 10 ASP H 2 10 ASP HB3 2.500 . 3.900 3.515 3.036 3.641 . 0 0 "[ . 1 . 2]" 1
559 2 10 ASP H 2 10 ASP HB2 2.500 . 2.900 2.448 2.144 2.937 0.037 3 0 "[ . 1 . 2]" 1
560 2 11 LEU H 2 11 LEU HB3 2.500 . 3.900 3.486 2.509 3.634 . 0 0 "[ . 1 . 2]" 1
561 2 11 LEU H 2 11 LEU HB2 2.500 . 2.900 2.350 2.233 2.465 . 0 0 "[ . 1 . 2]" 1
562 2 11 LEU HA 2 11 LEU MD1 4.000 . 5.500 3.663 2.095 3.869 . 0 0 "[ . 1 . 2]" 1
563 2 11 LEU HA 2 11 LEU MD2 4.000 . 5.500 2.423 2.111 2.711 . 0 0 "[ . 1 . 2]" 1
564 2 12 VAL HA 2 12 VAL MG1 3.000 . 4.500 2.285 2.103 2.564 . 0 0 "[ . 1 . 2]" 1
565 2 12 VAL HA 2 12 VAL MG2 3.000 . 4.500 3.193 3.180 3.205 . 0 0 "[ . 1 . 2]" 1
566 2 12 VAL H 2 12 VAL HB 3.000 . 3.500 3.616 3.595 3.635 0.135 14 0 "[ . 1 . 2]" 1
567 2 12 VAL H 2 12 VAL MG1 3.000 . 4.500 2.191 1.807 2.548 . 0 0 "[ . 1 . 2]" 1
568 2 12 VAL H 2 12 VAL MG2 4.000 . 6.000 2.099 1.872 2.680 . 0 0 "[ . 1 . 2]" 1
569 2 13 GLU HA 2 13 GLU HG3 3.000 . 3.500 3.282 2.409 3.553 0.053 11 0 "[ . 1 . 2]" 1
570 2 13 GLU HA 2 13 GLU HG2 3.000 . 3.500 2.304 2.041 3.343 . 0 0 "[ . 1 . 2]" 1
571 2 13 GLU H 2 13 GLU HB3 3.000 . 3.500 3.472 2.463 3.612 0.112 2 0 "[ . 1 . 2]" 1
572 2 13 GLU H 2 13 GLU HB2 3.000 . 3.500 2.291 2.120 2.646 . 0 0 "[ . 1 . 2]" 1
573 2 13 GLU H 2 13 GLU HG3 4.000 . 4.700 3.062 2.392 4.469 . 0 0 "[ . 1 . 2]" 1
574 2 13 GLU H 2 13 GLU HG2 3.000 . 4.500 3.334 2.872 4.430 . 0 0 "[ . 1 . 2]" 1
575 2 14 ALA H 2 14 ALA MB 2.500 . 3.900 2.244 2.199 2.279 . 0 0 "[ . 1 . 2]" 1
576 2 15 LEU HA 2 15 LEU HG 3.000 . 3.500 2.659 2.296 2.988 . 0 0 "[ . 1 . 2]" 1
577 2 15 LEU H 2 15 LEU HB3 3.000 . 3.500 3.339 3.060 3.562 0.062 14 0 "[ . 1 . 2]" 1
578 2 15 LEU H 2 15 LEU HB2 4.000 . 5.000 2.191 2.033 2.306 . 0 0 "[ . 1 . 2]" 1
579 2 15 LEU H 2 15 LEU HG 2.500 . 3.900 3.311 2.635 3.964 0.064 16 0 "[ . 1 . 2]" 1
580 2 15 LEU H 2 15 LEU MD1 4.000 . 5.500 3.751 2.928 4.347 . 0 0 "[ . 1 . 2]" 1
581 2 15 LEU H 2 15 LEU MD2 4.000 . 5.500 4.012 3.744 4.167 . 0 0 "[ . 1 . 2]" 1
582 2 16 TYR HA 2 16 TYR QD 4.000 . 5.000 2.930 1.958 3.741 . 0 0 "[ . 1 . 2]" 1
583 2 16 TYR H 2 16 TYR HB3 3.000 . 3.500 3.079 2.615 3.520 0.020 10 0 "[ . 1 . 2]" 1
584 2 16 TYR H 2 16 TYR HB2 3.000 . 3.500 2.903 2.129 3.645 0.145 4 0 "[ . 1 . 2]" 1
585 2 17 LEU HA 2 17 LEU MD1 4.000 . 5.500 2.043 1.843 2.567 . 0 0 "[ . 1 . 2]" 1
586 2 17 LEU HA 2 17 LEU MD2 4.000 . 5.500 3.720 3.602 3.781 . 0 0 "[ . 1 . 2]" 1
587 2 17 LEU H 2 17 LEU HB3 3.000 . 3.500 3.262 2.984 3.419 . 0 0 "[ . 1 . 2]" 1
588 2 17 LEU H 2 17 LEU HB2 2.500 . 2.900 2.144 2.107 2.223 . 0 0 "[ . 1 . 2]" 1
589 2 18 VAL H 2 18 VAL HB 4.000 . 5.000 3.641 3.621 3.680 . 0 0 "[ . 1 . 2]" 1
590 2 18 VAL H 2 18 VAL MG1 4.000 . 5.000 2.592 2.258 2.980 . 0 0 "[ . 1 . 2]" 1
591 2 18 VAL H 2 18 VAL MG2 4.000 . 5.000 1.851 1.687 1.962 0.113 9 0 "[ . 1 . 2]" 1
592 2 19 CYS H 2 19 CYS HB3 4.000 . 5.000 3.527 3.197 3.667 . 0 0 "[ . 1 . 2]" 1
593 2 19 CYS H 2 19 CYS HB2 3.000 . 3.500 2.557 2.251 3.291 . 0 0 "[ . 1 . 2]" 1
594 2 21 GLU HA 2 21 GLU HG3 4.000 . 5.000 2.792 2.047 3.798 . 0 0 "[ . 1 . 2]" 1
595 2 21 GLU HA 2 21 GLU HG2 4.000 . 5.000 2.791 2.141 3.634 . 0 0 "[ . 1 . 2]" 1
596 2 21 GLU H 2 21 GLU HB3 4.000 . 5.000 3.701 2.885 4.137 . 0 0 "[ . 1 . 2]" 1
597 2 21 GLU H 2 21 GLU HB2 4.000 . 5.000 2.810 2.115 3.802 . 0 0 "[ . 1 . 2]" 1
598 2 21 GLU H 2 21 GLU HG3 3.000 . 4.500 3.366 2.003 4.592 0.092 9 0 "[ . 1 . 2]" 1
599 2 21 GLU H 2 21 GLU HG2 4.000 . 5.000 3.938 2.439 5.352 0.352 9 0 "[ . 1 . 2]" 1
600 2 22 ARG HA 2 22 ARG HD3 4.000 . 5.000 4.032 2.313 4.681 . 0 0 "[ . 1 . 2]" 1
601 2 22 ARG HA 2 22 ARG HD2 4.000 . 5.000 4.030 2.837 5.164 0.164 13 0 "[ . 1 . 2]" 1
602 2 22 ARG HA 2 22 ARG HG3 4.000 . 5.000 3.054 2.133 4.201 . 0 0 "[ . 1 . 2]" 1
603 2 22 ARG HA 2 22 ARG HG2 4.000 . 5.000 3.084 2.111 3.739 . 0 0 "[ . 1 . 2]" 1
604 2 22 ARG HB3 2 22 ARG HD3 4.000 . 5.000 3.200 2.081 3.719 . 0 0 "[ . 1 . 2]" 1
605 2 22 ARG HB2 2 22 ARG HD3 4.000 . 5.000 3.093 2.035 4.059 . 0 0 "[ . 1 . 2]" 1
606 2 22 ARG HB3 2 22 ARG HD2 4.000 . 5.000 3.082 2.054 4.162 . 0 0 "[ . 1 . 2]" 1
607 2 22 ARG HB2 2 22 ARG HD2 4.000 . 5.000 3.016 2.077 3.665 . 0 0 "[ . 1 . 2]" 1
608 2 22 ARG HB2 2 22 ARG HE 4.000 . 5.000 3.889 2.745 5.227 0.227 20 0 "[ . 1 . 2]" 1
609 2 22 ARG HE 2 22 ARG HG3 4.000 . 5.000 2.864 1.833 3.990 . 0 0 "[ . 1 . 2]" 1
610 2 22 ARG HE 2 22 ARG HG2 4.000 . 5.000 2.935 2.122 3.855 . 0 0 "[ . 1 . 2]" 1
611 2 22 ARG H 2 22 ARG HB3 4.000 . 5.000 3.416 2.253 3.797 . 0 0 "[ . 1 . 2]" 1
612 2 22 ARG H 2 22 ARG HB2 4.000 . 5.000 2.674 2.101 3.627 . 0 0 "[ . 1 . 2]" 1
613 2 22 ARG H 2 22 ARG HG3 4.000 . 5.000 3.249 2.193 4.439 . 0 0 "[ . 1 . 2]" 1
614 2 22 ARG H 2 22 ARG HG2 4.000 . 5.000 3.588 2.017 4.765 . 0 0 "[ . 1 . 2]" 1
615 2 24 PHE HB3 2 24 PHE QD 2.500 . 2.900 2.454 2.247 2.600 . 0 0 "[ . 1 . 2]" 1
616 2 24 PHE HB2 2 24 PHE QD 2.500 . 2.900 2.397 2.279 2.723 . 0 0 "[ . 1 . 2]" 1
617 2 24 PHE HA 2 24 PHE HB3 2.500 . 2.900 2.341 2.233 2.542 . 0 0 "[ . 1 . 2]" 1
618 2 24 PHE HA 2 24 PHE HB2 2.500 . 2.900 2.625 2.341 2.966 0.066 10 0 "[ . 1 . 2]" 1
619 2 24 PHE H 2 24 PHE HB3 3.000 . 3.500 3.311 2.310 3.978 0.478 10 0 "[ . 1 . 2]" 1
620 2 24 PHE H 2 24 PHE HB2 4.000 . 5.000 3.658 3.185 3.982 . 0 0 "[ . 1 . 2]" 1
621 2 24 PHE H 2 24 PHE QD 4.000 . 5.500 2.889 1.974 3.360 . 0 0 "[ . 1 . 2]" 1
622 2 25 PHE H 2 25 PHE HB3 4.000 . 5.000 2.872 2.465 3.226 . 0 0 "[ . 1 . 2]" 1
623 2 25 PHE H 2 25 PHE HB2 4.000 . 5.000 2.892 2.479 3.857 . 0 0 "[ . 1 . 2]" 1
624 2 30 THR H 2 30 THR HB 4.000 . 5.000 3.443 2.456 4.097 . 0 0 "[ . 1 . 2]" 1
625 1 2 ILE HA 1 2 ILE HB 2.500 . 2.900 2.779 2.177 3.041 0.141 5 0 "[ . 1 . 2]" 1
626 1 5 GLN HA 1 5 GLN HB3 3.000 . 3.300 2.911 2.407 3.043 . 0 0 "[ . 1 . 2]" 1
627 1 5 GLN HA 1 5 GLN HB2 2.500 . 2.900 2.658 2.448 3.031 0.131 7 0 "[ . 1 . 2]" 1
628 1 6 CYS HA 1 6 CYS HB3 2.500 . 2.900 2.622 2.426 2.912 0.012 7 0 "[ . 1 . 2]" 1
629 1 6 CYS HA 1 6 CYS HB2 3.000 . 3.200 2.995 2.778 3.040 . 0 0 "[ . 1 . 2]" 1
630 1 7 CYS HA 1 7 CYS HB3 3.000 . 3.200 3.025 2.991 3.056 . 0 0 "[ . 1 . 2]" 1
631 1 7 CYS HA 1 7 CYS HB2 2.500 . 2.900 2.443 2.362 2.540 . 0 0 "[ . 1 . 2]" 1
632 1 12 SER HA 1 12 SER HB3 3.000 . 3.200 2.506 2.234 2.943 . 0 0 "[ . 1 . 2]" 1
633 1 12 SER HA 1 12 SER HB2 3.000 . 3.200 2.962 2.748 3.037 . 0 0 "[ . 1 . 2]" 1
634 1 14 TYR HA 1 14 TYR HB3 3.000 . 3.200 2.803 2.245 3.052 . 0 0 "[ . 1 . 2]" 1
635 1 14 TYR HA 1 14 TYR HB2 2.500 . 2.900 2.597 2.412 2.966 0.066 14 0 "[ . 1 . 2]" 1
636 1 19 TYR HA 1 19 TYR HB3 2.500 . 2.900 2.561 2.470 2.664 . 0 0 "[ . 1 . 2]" 1
637 1 19 TYR HA 1 19 TYR HB2 3.000 . 3.200 3.004 2.983 3.024 . 0 0 "[ . 1 . 2]" 1
638 2 4 GLN HA 2 4 GLN HB3 3.000 . 3.200 2.662 2.395 2.925 . 0 0 "[ . 1 . 2]" 1
639 2 4 GLN HA 2 4 GLN HB2 2.500 . 2.900 2.597 2.210 2.971 0.071 9 0 "[ . 1 . 2]" 1
640 2 6 LEU HA 2 6 LEU HB3 2.500 . 2.900 2.754 2.645 2.887 . 0 0 "[ . 1 . 2]" 1
641 2 6 LEU HA 2 6 LEU HB2 3.000 . 3.200 2.930 2.816 2.982 . 0 0 "[ . 1 . 2]" 1
642 2 10 ASP HA 2 10 ASP HB3 2.500 . 2.900 2.612 2.350 3.018 0.118 11 0 "[ . 1 . 2]" 1
643 2 10 ASP HA 2 10 ASP HB2 3.000 . 3.200 2.972 2.669 3.043 . 0 0 "[ . 1 . 2]" 1
644 2 11 LEU HA 2 11 LEU HB3 2.500 . 2.900 2.582 2.492 3.025 0.125 7 0 "[ . 1 . 2]" 1
645 2 11 LEU HA 2 11 LEU HB2 3.000 . 3.200 2.953 2.485 3.028 . 0 0 "[ . 1 . 2]" 1
646 2 17 LEU HA 2 17 LEU HB3 3.000 . 3.200 2.834 2.741 2.946 . 0 0 "[ . 1 . 2]" 1
647 2 17 LEU HA 2 17 LEU HB2 2.500 . 2.900 2.890 2.741 2.974 0.074 5 0 "[ . 1 . 2]" 1
648 2 19 CYS HA 2 19 CYS HB3 2.500 . 2.900 2.532 2.196 2.916 0.016 13 0 "[ . 1 . 2]" 1
649 2 19 CYS HA 2 19 CYS HB2 2.500 . 2.900 2.959 2.713 3.042 0.142 5 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 34
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 92.830
_Distance_constraint_stats_list.Viol_max 0.162
_Distance_constraint_stats_list.Viol_rms 0.0240
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0068
_Distance_constraint_stats_list.Viol_average_violations_only 0.0627
_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 12 SER 1.192 0.162 6 0 "[ . 1 . 2]"
1 13 LEU 0.073 0.073 3 0 "[ . 1 . 2]"
1 14 TYR 2.078 0.162 6 0 "[ . 1 . 2]"
1 15 GLN 0.088 0.035 6 0 "[ . 1 . 2]"
1 16 LEU 0.073 0.073 3 0 "[ . 1 . 2]"
1 17 GLU 1.053 0.112 8 0 "[ . 1 . 2]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 CYS 0.079 0.055 16 0 "[ . 1 . 2]"
2 7 CYS 0.055 0.048 8 0 "[ . 1 . 2]"
2 9 SER 0.053 0.053 1 0 "[ . 1 . 2]"
2 10 ASP 0.055 0.048 8 0 "[ . 1 . 2]"
2 11 LEU 0.324 0.062 16 0 "[ . 1 . 2]"
2 12 VAL 0.568 0.096 9 0 "[ . 1 . 2]"
2 13 GLU 1.137 0.130 6 0 "[ . 1 . 2]"
2 14 ALA 0.240 0.083 6 0 "[ . 1 . 2]"
2 15 LEU 0.324 0.062 16 0 "[ . 1 . 2]"
2 16 TYR 0.568 0.096 9 0 "[ . 1 . 2]"
2 17 LEU 1.085 0.130 6 0 "[ . 1 . 2]"
2 18 VAL 0.240 0.083 6 0 "[ . 1 . 2]"
2 19 CYS 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 12 SER O 1 14 TYR H 1.800 . 2.700 2.737 2.625 2.862 0.162 6 0 "[ . 1 . 2]" 2
2 1 12 SER O 1 14 TYR N 2.800 2.400 3.700 2.691 2.595 2.783 . 0 0 "[ . 1 . 2]" 2
3 1 12 SER O 1 15 GLN H 1.800 . 2.700 1.671 1.600 1.840 . 0 0 "[ . 1 . 2]" 2
4 1 12 SER O 1 15 GLN N 2.800 2.400 3.700 2.431 2.365 2.504 0.035 6 0 "[ . 1 . 2]" 2
5 1 12 SER O 1 16 LEU H 1.800 . 2.700 1.957 1.644 2.275 . 0 0 "[ . 1 . 2]" 2
6 1 12 SER O 1 16 LEU N 2.800 2.400 3.700 2.848 2.534 3.156 . 0 0 "[ . 1 . 2]" 2
7 1 13 LEU O 1 16 LEU H 1.800 . 2.700 2.488 2.177 2.773 0.073 3 0 "[ . 1 . 2]" 2
8 1 13 LEU O 1 16 LEU N 2.800 2.400 3.700 2.993 2.660 3.273 . 0 0 "[ . 1 . 2]" 2
9 1 13 LEU O 1 17 GLU H 1.800 . 2.700 2.083 1.736 2.486 . 0 0 "[ . 1 . 2]" 2
10 1 13 LEU O 1 17 GLU N 2.800 2.400 3.700 2.796 2.471 3.129 . 0 0 "[ . 1 . 2]" 2
11 1 14 TYR O 1 17 GLU H 1.800 . 2.700 2.702 2.522 2.812 0.112 8 0 "[ . 1 . 2]" 2
12 1 14 TYR O 1 17 GLU N 2.800 2.400 3.700 3.496 3.332 3.636 . 0 0 "[ . 1 . 2]" 2
13 1 15 GLN O 1 18 ASN H 1.800 . 2.700 2.249 1.911 2.523 . 0 0 "[ . 1 . 2]" 2
14 1 15 GLN O 1 18 ASN N 2.800 2.400 3.700 3.139 2.838 3.339 . 0 0 "[ . 1 . 2]" 2
15 1 16 LEU O 1 19 TYR H 1.800 . 2.700 2.177 1.640 2.646 . 0 0 "[ . 1 . 2]" 2
16 1 16 LEU O 1 19 TYR N 2.800 2.400 3.700 3.070 2.544 3.452 . 0 0 "[ . 1 . 2]" 2
17 1 17 GLU O 1 20 CYS H 1.800 . 2.700 2.536 2.396 2.755 0.055 16 0 "[ . 1 . 2]" 2
18 1 17 GLU O 1 20 CYS N 2.800 2.400 3.700 3.415 3.310 3.615 . 0 0 "[ . 1 . 2]" 2
19 2 7 CYS O 2 10 ASP H 1.800 . 2.700 2.594 2.284 2.748 0.048 8 0 "[ . 1 . 2]" 2
20 2 7 CYS O 2 10 ASP N 2.800 2.400 3.700 3.340 3.059 3.615 . 0 0 "[ . 1 . 2]" 2
21 2 9 SER O 2 13 GLU H 1.800 . 2.700 1.749 1.437 2.475 . 0 0 "[ . 1 . 2]" 2
22 2 9 SER O 2 13 GLU N 2.800 2.400 3.700 2.697 2.347 3.436 0.053 1 0 "[ . 1 . 2]" 2
23 2 10 ASP O 2 14 ALA H 1.800 . 2.700 2.112 1.723 2.500 . 0 0 "[ . 1 . 2]" 2
24 2 10 ASP O 2 14 ALA N 2.800 2.400 3.700 2.975 2.523 3.445 . 0 0 "[ . 1 . 2]" 2
25 2 11 LEU O 2 15 LEU H 1.800 . 2.700 1.624 1.451 1.884 . 0 0 "[ . 1 . 2]" 2
26 2 11 LEU O 2 15 LEU N 2.800 2.400 3.700 2.425 2.338 2.712 0.062 16 0 "[ . 1 . 2]" 2
27 2 12 VAL O 2 16 TYR H 1.800 . 2.700 1.622 1.365 1.924 0.035 9 0 "[ . 1 . 2]" 2
28 2 12 VAL O 2 16 TYR N 2.800 2.400 3.700 2.510 2.304 2.789 0.096 9 0 "[ . 1 . 2]" 2
29 2 13 GLU O 2 17 LEU H 1.800 . 2.700 2.707 2.509 2.830 0.130 6 0 "[ . 1 . 2]" 2
30 2 13 GLU O 2 17 LEU N 2.800 2.400 3.700 3.461 3.303 3.611 . 0 0 "[ . 1 . 2]" 2
31 2 14 ALA O 2 18 VAL H 1.800 . 2.700 2.537 1.863 2.783 0.083 6 0 "[ . 1 . 2]" 2
32 2 14 ALA O 2 18 VAL N 2.800 2.400 3.700 3.287 2.811 3.526 . 0 0 "[ . 1 . 2]" 2
33 2 15 LEU O 2 19 CYS H 1.800 . 2.700 1.861 1.510 2.282 . 0 0 "[ . 1 . 2]" 2
34 2 15 LEU O 2 19 CYS N 2.800 2.400 3.700 2.810 2.460 3.176 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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