NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650770 |
6x4x   |
30755 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6x4x
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 776
_Distance_constraint_stats_list.Viol_count 1537
_Distance_constraint_stats_list.Viol_total 3008.933
_Distance_constraint_stats_list.Viol_max 0.882
_Distance_constraint_stats_list.Viol_rms 0.0431
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0097
_Distance_constraint_stats_list.Viol_average_violations_only 0.0979
_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 17.632 0.882 14 20 [*************+****-*]
1 3 VAL 3.003 0.224 4 0 "[ . 1 . 2]"
1 4 GLU 3.651 0.174 7 0 "[ . 1 . 2]"
1 5 GLN 5.085 0.253 15 0 "[ . 1 . 2]"
1 6 CYS 3.598 0.135 13 0 "[ . 1 . 2]"
1 7 CYS 7.598 0.263 8 0 "[ . 1 . 2]"
1 8 THR 10.714 0.263 8 0 "[ . 1 . 2]"
1 9 SER 8.083 0.230 16 0 "[ . 1 . 2]"
1 10 ILE 7.297 0.272 20 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 2.726 0.120 14 0 "[ . 1 . 2]"
1 13 LEU 5.027 0.123 19 0 "[ . 1 . 2]"
1 14 TYR 15.608 0.244 13 0 "[ . 1 . 2]"
1 15 GLN 16.927 0.244 13 0 "[ . 1 . 2]"
1 16 LEU 2.262 0.110 17 0 "[ . 1 . 2]"
1 17 GLU 8.857 0.218 4 0 "[ . 1 . 2]"
1 18 ASN 9.454 0.218 4 0 "[ . 1 . 2]"
1 19 TYR 5.653 0.248 14 0 "[ . 1 . 2]"
1 20 CYS 9.602 0.222 1 0 "[ . 1 . 2]"
1 21 ASN 10.999 0.278 17 0 "[ . 1 . 2]"
2 1 PHE 0.457 0.045 6 0 "[ . 1 . 2]"
2 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 ASN 2.552 0.259 2 0 "[ . 1 . 2]"
2 4 GLN 6.898 0.296 9 0 "[ . 1 . 2]"
2 5 HIS 12.402 0.272 20 0 "[ . 1 . 2]"
2 6 LEU 10.056 0.211 14 0 "[ . 1 . 2]"
2 7 CYS 9.086 0.211 14 0 "[ . 1 . 2]"
2 8 GLY 2.877 0.145 20 0 "[ . 1 . 2]"
2 9 SER 2.581 0.145 20 0 "[ . 1 . 2]"
2 10 ASP 2.557 0.082 3 0 "[ . 1 . 2]"
2 11 LEU 1.568 0.099 5 0 "[ . 1 . 2]"
2 12 VAL 0.372 0.041 5 0 "[ . 1 . 2]"
2 13 GLU 5.929 0.178 3 0 "[ . 1 . 2]"
2 14 ALA 2.318 0.123 3 0 "[ . 1 . 2]"
2 15 LEU 15.378 0.882 14 20 [*************+****-*]
2 16 TYR 4.855 0.139 12 0 "[ . 1 . 2]"
2 17 LEU 1.077 0.060 3 0 "[ . 1 . 2]"
2 18 VAL 3.459 0.110 17 0 "[ . 1 . 2]"
2 19 CYS 2.364 0.069 14 0 "[ . 1 . 2]"
2 20 GLY 0.001 0.001 18 0 "[ . 1 . 2]"
2 22 ARG 2.576 0.152 10 0 "[ . 1 . 2]"
2 23 GLY 1.725 0.156 13 0 "[ . 1 . 2]"
2 24 TYR 3.609 0.222 1 0 "[ . 1 . 2]"
2 25 PHE 3.411 0.248 14 0 "[ . 1 . 2]"
2 26 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 30 THR 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 1 GLY QA 1 2 ILE MG 4.000 . 6.000 3.590 3.384 3.969 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 2 ILE H 3.000 . 3.500 2.266 2.220 2.462 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 3 VAL H 3.000 . 3.800 3.179 2.871 3.597 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLY QA 1 4 GLU H 3.000 . 4.000 3.245 3.132 3.619 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY QA 1 19 TYR HE1 4.000 . 5.000 4.280 4.140 4.387 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE HA 1 2 ILE MD 4.000 . 5.500 3.738 3.703 3.768 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 2 ILE HG12 4.000 . 5.000 3.161 3.122 3.197 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE H 1 2 ILE MD 4.000 . 5.300 4.327 4.281 4.352 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE H 1 2 ILE MG 3.000 . 3.500 1.965 1.902 2.064 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE H 1 2 ILE HB 3.000 . 4.000 2.579 2.506 2.648 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE H 1 2 ILE HG13 4.000 . 4.600 4.453 4.410 4.478 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE H 1 2 ILE HG12 4.000 . 4.500 4.480 4.426 4.504 0.004 4 0 "[ . 1 . 2]" 1
13 1 2 ILE MG 1 3 VAL MG2 2.500 . 3.700 2.316 2.267 2.359 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE HG12 1 3 VAL MG2 4.000 . 5.500 4.290 4.214 4.330 . 0 0 "[ . 1 . 2]" 1
15 1 2 ILE HG13 1 3 VAL H 4.000 . 5.500 4.701 4.614 4.779 . 0 0 "[ . 1 . 2]" 1
16 1 2 ILE MG 1 3 VAL MG1 4.000 . 6.000 4.079 4.065 4.098 . 0 0 "[ . 1 . 2]" 1
17 1 2 ILE MG 1 3 VAL HB 4.000 . 5.500 4.157 4.095 4.249 . 0 0 "[ . 1 . 2]" 1
18 1 2 ILE MG 1 3 VAL H 3.000 . 3.800 2.073 1.947 2.349 . 0 0 "[ . 1 . 2]" 1
19 1 2 ILE H 1 3 VAL H 3.000 . 4.000 2.559 2.431 2.775 . 0 0 "[ . 1 . 2]" 1
20 1 2 ILE H 1 3 VAL MG2 4.000 . 5.500 3.474 3.255 3.674 . 0 0 "[ . 1 . 2]" 1
21 1 2 ILE HA 1 3 VAL H 3.000 . 4.000 3.509 3.415 3.541 . 0 0 "[ . 1 . 2]" 1
22 1 2 ILE HA 1 4 GLU H 3.000 . 4.000 4.130 4.077 4.174 0.174 7 0 "[ . 1 . 2]" 1
23 1 2 ILE HG12 1 6 CYS H 4.000 . 5.000 3.807 3.521 4.071 . 0 0 "[ . 1 . 2]" 1
24 1 2 ILE HG13 1 6 CYS H 4.000 . 4.500 4.051 3.722 4.291 . 0 0 "[ . 1 . 2]" 1
25 1 2 ILE MD 1 16 LEU MD2 4.000 . 6.000 4.216 4.198 4.245 . 0 0 "[ . 1 . 2]" 1
26 1 2 ILE MD 1 16 LEU MD1 3.000 . 4.500 1.984 1.961 2.006 . 0 0 "[ . 1 . 2]" 1
27 1 2 ILE MD 1 19 TYR HB3 4.000 . 4.500 3.496 3.280 3.599 . 0 0 "[ . 1 . 2]" 1
28 1 2 ILE MD 1 19 TYR HB2 4.000 . 4.500 2.978 2.756 3.096 . 0 0 "[ . 1 . 2]" 1
29 1 2 ILE HG12 1 19 TYR HE2 4.000 . 5.000 4.386 4.254 4.605 . 0 0 "[ . 1 . 2]" 1
30 1 2 ILE HG13 1 19 TYR HE2 3.000 . 3.500 2.740 2.587 2.935 . 0 0 "[ . 1 . 2]" 1
31 1 2 ILE MG 1 19 TYR HE2 4.000 . 5.500 4.618 4.554 4.681 . 0 0 "[ . 1 . 2]" 1
32 1 2 ILE MD 1 19 TYR H 4.000 . 5.000 4.184 4.124 4.223 . 0 0 "[ . 1 . 2]" 1
33 1 2 ILE H 1 19 TYR HE1 3.000 . 4.000 3.940 3.484 4.041 0.041 10 0 "[ . 1 . 2]" 1
34 1 2 ILE MD 1 19 TYR HE2 3.000 . 4.000 2.784 2.642 3.158 . 0 0 "[ . 1 . 2]" 1
35 1 2 ILE MD 1 19 TYR HD2 3.000 . 3.800 2.186 2.143 2.228 . 0 0 "[ . 1 . 2]" 1
36 1 2 ILE HB 1 19 TYR HD1 3.000 . 4.300 4.090 3.866 4.250 . 0 0 "[ . 1 . 2]" 1
37 1 2 ILE HB 1 19 TYR HE1 3.000 . 3.500 3.447 3.319 3.541 0.041 7 0 "[ . 1 . 2]" 1
38 1 2 ILE HG13 2 11 LEU MD1 4.000 . 5.000 3.634 3.435 3.807 . 0 0 "[ . 1 . 2]" 1
39 1 2 ILE HG12 2 11 LEU MD1 3.000 . 4.000 2.550 2.362 2.712 . 0 0 "[ . 1 . 2]" 1
40 1 2 ILE HG12 2 11 LEU MD2 3.000 . 4.000 2.270 2.230 2.297 . 0 0 "[ . 1 . 2]" 1
41 1 2 ILE MG 2 11 LEU MD1 4.000 . 5.500 3.559 3.526 3.593 . 0 0 "[ . 1 . 2]" 1
42 1 2 ILE MG 2 11 LEU MD2 4.000 . 4.500 2.189 2.155 2.220 . 0 0 "[ . 1 . 2]" 1
43 1 2 ILE MD 2 11 LEU MD1 3.000 . 4.300 2.214 2.177 2.236 . 0 0 "[ . 1 . 2]" 1
44 1 2 ILE MD 2 11 LEU MD2 4.000 . 4.800 2.835 2.662 2.969 . 0 0 "[ . 1 . 2]" 1
45 1 2 ILE MD 2 15 LEU HG 4.000 . 5.000 3.394 3.155 3.475 . 0 0 "[ . 1 . 2]" 1
46 1 2 ILE MD 2 15 LEU QD 4.000 2.800 4.500 2.065 1.918 2.121 0.882 14 20 [*************+****-*] 1
47 1 2 ILE MG 2 15 LEU QD 4.000 . 6.000 3.100 2.999 3.176 . 0 0 "[ . 1 . 2]" 1
48 1 2 ILE MG 2 26 TYR HD1 3.000 . 3.800 2.426 2.296 2.515 . 0 0 "[ . 1 . 2]" 1
49 1 2 ILE MG 2 26 TYR HE1 3.000 . 3.400 2.210 2.193 2.265 . 0 0 "[ . 1 . 2]" 1
50 1 2 ILE MD 2 26 TYR HD1 3.000 . 4.300 3.454 3.277 3.494 . 0 0 "[ . 1 . 2]" 1
51 1 2 ILE MD 2 26 TYR HE1 4.000 . 4.800 3.891 3.836 3.957 . 0 0 "[ . 1 . 2]" 1
52 1 2 ILE HG12 2 26 TYR HE1 3.000 . 4.200 4.027 3.947 4.103 . 0 0 "[ . 1 . 2]" 1
53 1 2 ILE MG 2 26 TYR HA 4.000 . 4.500 3.702 3.607 3.808 . 0 0 "[ . 1 . 2]" 1
54 1 2 ILE H 2 30 THR MG 4.000 . 5.500 4.396 3.936 4.704 . 0 0 "[ . 1 . 2]" 1
55 1 3 VAL HA 1 3 VAL MG2 3.000 . 4.000 2.441 2.428 2.452 . 0 0 "[ . 1 . 2]" 1
56 1 3 VAL HA 1 3 VAL MG1 3.000 . 4.000 2.262 2.232 2.288 . 0 0 "[ . 1 . 2]" 1
57 1 3 VAL HA 1 3 VAL HB 3.000 . 4.000 3.024 3.022 3.026 . 0 0 "[ . 1 . 2]" 1
58 1 3 VAL H 1 3 VAL HA 2.500 . 3.000 2.815 2.780 2.870 . 0 0 "[ . 1 . 2]" 1
59 1 3 VAL H 1 3 VAL HB 2.500 . 2.900 2.723 2.640 2.774 . 0 0 "[ . 1 . 2]" 1
60 1 3 VAL H 1 3 VAL MG1 3.000 . 4.200 3.694 3.685 3.703 . 0 0 "[ . 1 . 2]" 1
61 1 3 VAL H 1 3 VAL MG2 3.000 . 4.000 1.768 1.752 1.795 0.048 4 0 "[ . 1 . 2]" 1
62 1 3 VAL MG1 1 4 GLU HA 3.000 . 4.800 3.778 3.743 3.814 . 0 0 "[ . 1 . 2]" 1
63 1 3 VAL MG1 1 4 GLU HG2 3.000 . 4.800 3.934 3.871 4.024 . 0 0 "[ . 1 . 2]" 1
64 1 3 VAL MG2 1 4 GLU H 3.000 . 4.200 3.548 3.521 3.573 . 0 0 "[ . 1 . 2]" 1
65 1 3 VAL MG1 1 4 GLU H 2.500 . 4.400 3.677 3.632 3.717 . 0 0 "[ . 1 . 2]" 1
66 1 3 VAL HA 1 4 GLU H 3.000 . 4.000 3.529 3.512 3.547 . 0 0 "[ . 1 . 2]" 1
67 1 3 VAL HB 1 4 GLU H 3.000 . 4.000 2.539 2.456 2.600 . 0 0 "[ . 1 . 2]" 1
68 1 3 VAL H 1 4 GLU HA 4.000 . 5.500 5.389 5.243 5.462 . 0 0 "[ . 1 . 2]" 1
69 1 3 VAL MG1 1 7 CYS HB3 3.000 . 4.000 2.825 2.702 2.974 . 0 0 "[ . 1 . 2]" 1
70 1 3 VAL MG1 1 7 CYS HB2 3.000 . 4.000 2.753 2.567 2.910 . 0 0 "[ . 1 . 2]" 1
71 1 3 VAL HA 1 7 CYS HB3 3.000 . 4.000 4.114 4.054 4.224 0.224 4 0 "[ . 1 . 2]" 1
72 1 3 VAL MG2 1 7 CYS HB3 4.000 . 6.500 5.335 5.232 5.425 . 0 0 "[ . 1 . 2]" 1
73 1 3 VAL HA 1 7 CYS H 3.000 . 3.500 3.419 3.336 3.557 0.057 4 0 "[ . 1 . 2]" 1
74 1 3 VAL MG1 1 7 CYS H 4.000 . 5.000 3.903 3.803 4.024 . 0 0 "[ . 1 . 2]" 1
75 1 3 VAL HA 2 11 LEU MD2 3.000 . 4.000 2.440 2.264 2.528 . 0 0 "[ . 1 . 2]" 1
76 1 3 VAL MG1 2 11 LEU MD2 4.000 . 5.000 3.095 2.989 3.193 . 0 0 "[ . 1 . 2]" 1
77 1 3 VAL MG2 2 11 LEU MD2 3.000 . 4.500 2.702 2.537 2.849 . 0 0 "[ . 1 . 2]" 1
78 1 3 VAL MG2 2 26 TYR HE1 3.000 . 4.000 2.313 2.276 2.437 . 0 0 "[ . 1 . 2]" 1
79 1 3 VAL MG2 2 26 TYR HD1 4.000 . 5.200 4.171 4.106 4.297 . 0 0 "[ . 1 . 2]" 1
80 1 4 GLU HA 1 4 GLU HG2 3.000 . 4.000 2.643 2.514 2.819 . 0 0 "[ . 1 . 2]" 1
81 1 4 GLU HA 1 4 GLU HG3 3.000 . 3.700 3.535 3.423 3.761 0.061 2 0 "[ . 1 . 2]" 1
82 1 4 GLU H 1 4 GLU HG2 2.500 . 3.300 2.525 2.044 2.826 . 0 0 "[ . 1 . 2]" 1
83 1 4 GLU H 1 4 GLU HG3 2.500 . 3.300 2.291 1.898 3.354 0.054 4 0 "[ . 1 . 2]" 1
84 1 4 GLU H 1 4 GLU QB 2.500 . 3.300 2.623 2.457 2.723 . 0 0 "[ . 1 . 2]" 1
85 1 4 GLU HG3 1 5 GLN H 4.000 . 4.500 4.141 3.626 4.631 0.131 2 0 "[ . 1 . 2]" 1
86 1 4 GLU QB 1 5 GLN H 3.000 . 4.000 2.781 2.125 3.059 . 0 0 "[ . 1 . 2]" 1
87 1 4 GLU HA 1 5 GLN H 3.000 . 3.500 3.501 3.447 3.583 0.083 3 0 "[ . 1 . 2]" 1
88 1 4 GLU HA 1 7 CYS H 3.000 . 4.500 3.861 3.572 4.228 . 0 0 "[ . 1 . 2]" 1
89 1 4 GLU HA 1 8 THR HB 3.000 . 4.000 3.243 2.526 4.005 0.005 8 0 "[ . 1 . 2]" 1
90 1 5 GLN HA 1 5 GLN HB3 2.500 . 3.300 2.649 2.357 3.032 . 0 0 "[ . 1 . 2]" 1
91 1 5 GLN HA 1 5 GLN HB2 2.500 . 3.300 2.801 2.439 3.034 . 0 0 "[ . 1 . 2]" 1
92 1 5 GLN H 1 5 GLN HA 2.500 . 3.300 2.929 2.785 2.968 . 0 0 "[ . 1 . 2]" 1
93 1 5 GLN H 1 5 GLN HG2 4.000 . 5.000 3.562 1.798 4.744 0.002 4 0 "[ . 1 . 2]" 1
94 1 5 GLN H 1 5 GLN HB3 3.000 . 4.000 3.185 2.458 3.670 . 0 0 "[ . 1 . 2]" 1
95 1 5 GLN HA 1 5 GLN HG2 3.000 . 4.000 2.990 2.347 3.680 . 0 0 "[ . 1 . 2]" 1
96 1 5 GLN HA 1 5 GLN HG3 3.000 . 4.000 3.032 2.336 3.823 . 0 0 "[ . 1 . 2]" 1
97 1 5 GLN HB3 1 5 GLN HE21 2.500 . 3.500 2.268 1.775 3.325 0.025 3 0 "[ . 1 . 2]" 1
98 1 5 GLN HB2 1 5 GLN HE21 2.500 . 3.300 2.114 1.782 3.269 0.018 13 0 "[ . 1 . 2]" 1
99 1 5 GLN HE21 1 5 GLN HG2 2.500 . 3.300 3.261 2.818 3.553 0.253 15 0 "[ . 1 . 2]" 1
100 1 5 GLN HE21 1 5 GLN HG3 2.500 . 3.300 3.335 2.824 3.549 0.249 12 0 "[ . 1 . 2]" 1
101 1 5 GLN HA 1 5 GLN HE21 3.000 . 4.500 3.770 1.853 4.344 . 0 0 "[ . 1 . 2]" 1
102 1 5 GLN HE22 1 5 GLN HG2 3.000 . 4.000 3.945 3.731 4.080 0.080 15 0 "[ . 1 . 2]" 1
103 1 5 GLN HE22 1 5 GLN HG3 3.000 . 4.000 3.979 3.735 4.076 0.076 12 0 "[ . 1 . 2]" 1
104 1 5 GLN HB3 1 5 GLN HE22 3.000 . 4.500 3.743 3.218 4.712 0.212 13 0 "[ . 1 . 2]" 1
105 1 5 GLN HB2 1 5 GLN HE22 3.000 . 4.500 3.573 3.252 4.701 0.201 4 0 "[ . 1 . 2]" 1
106 1 5 GLN HG2 1 6 CYS H 4.000 . 5.000 4.487 2.428 5.043 0.043 17 0 "[ . 1 . 2]" 1
107 1 5 GLN HA 1 6 CYS H 3.000 . 4.000 3.548 3.461 3.588 . 0 0 "[ . 1 . 2]" 1
108 1 5 GLN HG3 1 6 CYS H 3.000 . 4.500 4.132 1.885 4.627 0.127 19 0 "[ . 1 . 2]" 1
109 1 5 GLN HB3 1 6 CYS H 3.000 . 4.000 3.462 2.266 4.092 0.092 8 0 "[ . 1 . 2]" 1
110 1 5 GLN HB2 1 6 CYS H 3.000 . 4.000 3.252 2.350 4.046 0.046 19 0 "[ . 1 . 2]" 1
111 1 5 GLN HA 1 9 SER HB2 3.000 . 4.000 3.243 2.430 4.096 0.096 9 0 "[ . 1 . 2]" 1
112 1 6 CYS H 1 6 CYS HA 2.500 . 3.300 2.947 2.868 2.986 . 0 0 "[ . 1 . 2]" 1
113 1 6 CYS H 1 6 CYS HB3 3.000 . 3.500 3.599 3.536 3.635 0.135 13 0 "[ . 1 . 2]" 1
114 1 6 CYS HB2 1 7 CYS H 2.500 . 3.300 2.904 2.839 3.019 . 0 0 "[ . 1 . 2]" 1
115 1 6 CYS HA 1 7 CYS H 2.500 . 3.500 3.538 3.518 3.553 0.053 4 0 "[ . 1 . 2]" 1
116 1 6 CYS HA 1 11 CYS H 3.000 . 3.800 2.740 2.546 3.204 . 0 0 "[ . 1 . 2]" 1
117 1 6 CYS HB3 2 6 LEU H 3.000 . 4.000 3.230 2.980 3.595 . 0 0 "[ . 1 . 2]" 1
118 1 6 CYS H 2 11 LEU MD1 4.000 . 6.000 4.570 4.254 4.889 . 0 0 "[ . 1 . 2]" 1
119 1 6 CYS H 2 11 LEU MD2 4.000 . 5.000 3.942 3.787 4.103 . 0 0 "[ . 1 . 2]" 1
120 1 6 CYS HA 1 11 CYS HB2 3.000 . 4.800 3.614 2.926 4.541 . 0 0 "[ . 1 . 2]" 1
121 1 7 CYS HA 1 7 CYS HB3 3.000 . 3.800 3.019 3.017 3.023 . 0 0 "[ . 1 . 2]" 1
122 1 7 CYS HA 1 7 CYS HB2 2.500 . 3.300 2.573 2.552 2.588 . 0 0 "[ . 1 . 2]" 1
123 1 7 CYS H 1 7 CYS HB2 4.000 . 5.000 2.616 2.570 2.702 . 0 0 "[ . 1 . 2]" 1
124 1 7 CYS H 1 7 CYS HB3 2.500 . 3.300 2.706 2.667 2.734 . 0 0 "[ . 1 . 2]" 1
125 1 7 CYS HB3 1 8 THR H 3.000 . 3.500 2.094 1.987 2.240 . 0 0 "[ . 1 . 2]" 1
126 1 7 CYS HB2 1 8 THR H 2.500 . 3.300 3.495 3.447 3.563 0.263 8 0 "[ . 1 . 2]" 1
127 1 7 CYS HA 2 5 HIS HB2 4.000 . 5.000 4.436 4.233 4.702 . 0 0 "[ . 1 . 2]" 1
128 1 7 CYS HA 2 5 HIS HB3 3.000 . 4.000 3.066 2.879 3.253 . 0 0 "[ . 1 . 2]" 1
129 1 7 CYS HA 2 6 LEU H 3.000 . 4.000 3.642 3.550 3.728 . 0 0 "[ . 1 . 2]" 1
130 1 7 CYS HB3 2 7 CYS HB2 4.000 . 6.000 6.029 6.001 6.061 0.061 8 0 "[ . 1 . 2]" 1
131 1 7 CYS HB3 2 7 CYS HB3 3.000 . 5.000 4.883 4.825 4.937 . 0 0 "[ . 1 . 2]" 1
132 1 7 CYS H 2 11 LEU MD2 4.000 . 5.000 3.926 3.746 4.031 . 0 0 "[ . 1 . 2]" 1
133 1 8 THR H 1 8 THR HA 2.500 . 3.200 2.839 2.799 2.868 . 0 0 "[ . 1 . 2]" 1
134 1 8 THR HA 1 8 THR HB 2.500 . 3.200 3.026 3.021 3.029 . 0 0 "[ . 1 . 2]" 1
135 1 8 THR HA 1 8 THR MG 2.500 . 3.200 2.234 2.218 2.265 . 0 0 "[ . 1 . 2]" 1
136 1 8 THR H 1 8 THR HB 2.500 . 3.300 2.741 2.698 2.819 . 0 0 "[ . 1 . 2]" 1
137 1 8 THR H 1 8 THR MG 3.000 . 4.300 3.701 3.682 3.714 . 0 0 "[ . 1 . 2]" 1
138 1 8 THR MG 1 9 SER HB3 4.000 . 6.000 4.894 4.843 4.986 . 0 0 "[ . 1 . 2]" 1
139 1 8 THR MG 1 9 SER HB2 4.000 . 6.000 4.630 3.628 4.905 . 0 0 "[ . 1 . 2]" 1
140 1 8 THR HB 1 9 SER HB3 3.000 . 4.800 4.809 4.114 5.023 0.223 6 0 "[ . 1 . 2]" 1
141 1 8 THR H 1 9 SER HB2 4.000 . 5.000 5.187 5.137 5.230 0.230 16 0 "[ . 1 . 2]" 1
142 1 9 SER H 1 9 SER HA 2.500 . 3.200 2.928 2.908 2.947 . 0 0 "[ . 1 . 2]" 1
143 1 9 SER HA 1 9 SER HB3 2.500 . 3.200 2.517 2.330 3.031 . 0 0 "[ . 1 . 2]" 1
144 1 9 SER HA 1 9 SER HB2 2.500 . 3.200 2.881 2.464 3.022 . 0 0 "[ . 1 . 2]" 1
145 1 9 SER HB2 1 10 ILE HB 4.000 . 5.500 5.366 4.925 5.723 0.223 16 0 "[ . 1 . 2]" 1
146 1 9 SER HB3 1 10 ILE HB 4.000 . 5.000 4.838 4.423 5.067 0.067 5 0 "[ . 1 . 2]" 1
147 1 9 SER HA 1 10 ILE H 2.500 . 3.300 2.744 2.402 3.066 . 0 0 "[ . 1 . 2]" 1
148 1 9 SER HB3 1 10 ILE H 2.500 . 3.300 2.452 1.921 2.850 . 0 0 "[ . 1 . 2]" 1
149 1 9 SER HB2 1 10 ILE H 2.500 . 3.900 3.028 2.262 3.406 . 0 0 "[ . 1 . 2]" 1
150 1 10 ILE HA 1 10 ILE MG 2.500 . 3.200 2.368 2.322 2.409 . 0 0 "[ . 1 . 2]" 1
151 1 10 ILE HB 1 10 ILE MD 2.500 . 3.200 2.300 2.235 2.350 . 0 0 "[ . 1 . 2]" 1
152 1 10 ILE HA 1 10 ILE MD 4.000 . 5.500 3.850 3.818 3.887 . 0 0 "[ . 1 . 2]" 1
153 1 10 ILE HA 1 10 ILE HG13 4.000 . 6.000 2.926 2.819 3.100 . 0 0 "[ . 1 . 2]" 1
154 1 10 ILE HA 1 10 ILE HG12 4.000 . 6.000 2.608 2.498 2.663 . 0 0 "[ . 1 . 2]" 1
155 1 10 ILE H 1 10 ILE HG12 3.000 . 4.000 3.829 3.373 4.102 0.102 13 0 "[ . 1 . 2]" 1
156 1 10 ILE H 1 10 ILE MG 3.000 . 4.500 3.831 3.779 3.900 . 0 0 "[ . 1 . 2]" 1
157 1 10 ILE H 1 10 ILE HG13 2.500 . 3.500 2.534 2.088 2.870 . 0 0 "[ . 1 . 2]" 1
158 1 10 ILE H 1 10 ILE HB 2.500 . 3.300 2.553 2.453 2.688 . 0 0 "[ . 1 . 2]" 1
159 1 10 ILE H 1 10 ILE MD 2.500 . 4.500 3.665 3.362 3.941 . 0 0 "[ . 1 . 2]" 1
160 1 10 ILE HA 1 11 CYS H 3.000 . 4.000 2.245 2.188 2.384 . 0 0 "[ . 1 . 2]" 1
161 1 10 ILE MG 1 11 CYS H 3.000 . 4.800 2.429 2.111 2.590 . 0 0 "[ . 1 . 2]" 1
162 1 10 ILE HB 1 11 CYS H 3.000 . 4.800 4.038 3.817 4.139 . 0 0 "[ . 1 . 2]" 1
163 1 10 ILE MD 1 11 CYS H 4.000 . 6.000 5.014 4.805 5.087 . 0 0 "[ . 1 . 2]" 1
164 1 10 ILE MG 1 12 SER HA 4.000 . 5.500 4.338 4.244 4.403 . 0 0 "[ . 1 . 2]" 1
165 1 10 ILE MG 2 3 ASN HA 2.500 . 3.200 2.328 2.197 2.598 . 0 0 "[ . 1 . 2]" 1
166 1 10 ILE MG 2 3 ASN HB2 2.500 . 4.000 2.630 2.280 3.102 . 0 0 "[ . 1 . 2]" 1
167 1 10 ILE MG 2 3 ASN HB3 2.500 . 3.200 2.409 2.244 2.622 . 0 0 "[ . 1 . 2]" 1
168 1 10 ILE MG 2 4 GLN HA 3.000 . 4.000 3.272 3.189 3.337 . 0 0 "[ . 1 . 2]" 1
169 1 10 ILE MG 2 4 GLN HB2 4.000 . 5.800 4.608 4.155 4.791 . 0 0 "[ . 1 . 2]" 1
170 1 10 ILE MG 2 4 GLN HB3 4.000 . 5.800 4.470 4.228 4.715 . 0 0 "[ . 1 . 2]" 1
171 1 10 ILE MD 2 4 GLN HA 3.000 . 3.800 2.789 2.307 3.022 . 0 0 "[ . 1 . 2]" 1
172 1 10 ILE MG 2 4 GLN H 3.000 . 4.000 2.419 2.139 2.867 . 0 0 "[ . 1 . 2]" 1
173 1 10 ILE HG12 2 4 GLN H 4.000 . 5.000 4.072 3.698 4.707 . 0 0 "[ . 1 . 2]" 1
174 1 10 ILE MG 2 5 HIS HA 4.000 . 5.500 3.486 3.177 3.688 . 0 0 "[ . 1 . 2]" 1
175 1 10 ILE HB 2 5 HIS HE1 4.000 . 5.000 5.163 5.085 5.272 0.272 20 0 "[ . 1 . 2]" 1
176 1 10 ILE HG13 2 5 HIS HE1 3.000 . 3.300 3.215 2.995 3.558 0.258 16 0 "[ . 1 . 2]" 1
177 1 10 ILE HG12 2 5 HIS HE1 4.000 . 5.000 4.180 3.384 4.654 . 0 0 "[ . 1 . 2]" 1
178 1 10 ILE MD 2 5 HIS HE1 4.000 . 5.000 3.095 2.077 3.828 . 0 0 "[ . 1 . 2]" 1
179 1 10 ILE MD 2 5 HIS HD2 4.000 . 5.000 3.029 2.412 3.980 . 0 0 "[ . 1 . 2]" 1
180 1 10 ILE HG13 2 5 HIS HD2 3.000 . 4.300 3.123 2.756 3.552 . 0 0 "[ . 1 . 2]" 1
181 1 10 ILE HG12 2 5 HIS HD2 3.000 . 3.300 3.023 2.673 3.543 0.243 16 0 "[ . 1 . 2]" 1
182 1 10 ILE HG13 2 5 HIS H 4.000 . 4.800 3.978 3.733 4.215 . 0 0 "[ . 1 . 2]" 1
183 1 10 ILE MD 2 5 HIS H 3.000 . 4.300 3.320 2.782 3.505 . 0 0 "[ . 1 . 2]" 1
184 1 10 ILE HG13 2 6 LEU H 4.000 . 5.800 5.664 5.536 5.810 0.010 12 0 "[ . 1 . 2]" 1
185 1 11 CYS H 1 11 CYS HB3 3.000 . 3.800 3.534 3.193 3.697 . 0 0 "[ . 1 . 2]" 1
186 1 11 CYS HA 1 12 SER H 2.500 . 3.300 2.409 2.257 2.524 . 0 0 "[ . 1 . 2]" 1
187 1 11 CYS HB3 1 12 SER H 3.000 . 3.800 2.789 2.226 3.675 . 0 0 "[ . 1 . 2]" 1
188 1 11 CYS HB3 1 16 LEU MD1 4.000 . 5.000 3.702 3.225 4.097 . 0 0 "[ . 1 . 2]" 1
189 1 11 CYS HB2 1 16 LEU MD1 4.000 . 5.000 3.428 3.100 3.726 . 0 0 "[ . 1 . 2]" 1
190 1 12 SER HA 1 12 SER HB3 2.500 . 3.300 2.529 2.497 2.556 . 0 0 "[ . 1 . 2]" 1
191 1 12 SER HA 1 12 SER HB2 2.500 . 3.300 3.026 3.023 3.031 . 0 0 "[ . 1 . 2]" 1
192 1 12 SER H 1 12 SER HA 2.500 . 3.300 2.996 2.964 3.005 . 0 0 "[ . 1 . 2]" 1
193 1 12 SER H 1 12 SER HB3 2.500 . 3.900 3.703 3.625 3.763 . 0 0 "[ . 1 . 2]" 1
194 1 12 SER H 1 12 SER HB2 2.500 . 3.300 2.484 2.362 2.581 . 0 0 "[ . 1 . 2]" 1
195 1 12 SER HB3 1 13 LEU H 3.000 . 4.000 2.929 2.864 2.977 . 0 0 "[ . 1 . 2]" 1
196 1 12 SER HB2 1 13 LEU H 3.000 . 4.000 4.034 4.012 4.065 0.065 1 0 "[ . 1 . 2]" 1
197 1 12 SER HA 1 13 LEU H 2.500 . 3.300 2.272 2.256 2.294 . 0 0 "[ . 1 . 2]" 1
198 1 12 SER HB3 1 14 TYR HD1 3.000 . 4.000 2.917 2.833 2.998 . 0 0 "[ . 1 . 2]" 1
199 1 12 SER HB2 1 14 TYR HD1 3.000 . 4.000 2.340 2.329 2.349 . 0 0 "[ . 1 . 2]" 1
200 1 12 SER HB3 1 14 TYR H 2.500 . 2.900 2.731 2.663 2.820 . 0 0 "[ . 1 . 2]" 1
201 1 12 SER HB2 1 14 TYR H 3.000 . 4.000 3.365 3.288 3.438 . 0 0 "[ . 1 . 2]" 1
202 1 12 SER HA 1 14 TYR H 3.000 . 4.000 4.099 4.085 4.120 0.120 14 0 "[ . 1 . 2]" 1
203 1 12 SER HB3 1 15 GLN HG3 4.000 . 5.000 3.870 3.830 3.940 . 0 0 "[ . 1 . 2]" 1
204 1 12 SER HA 1 15 GLN H 3.000 . 4.500 4.493 4.472 4.521 0.021 1 0 "[ . 1 . 2]" 1
205 1 12 SER HB2 1 15 GLN H 3.000 . 4.000 2.992 2.915 3.051 . 0 0 "[ . 1 . 2]" 1
206 1 12 SER HB3 1 15 GLN H 3.000 . 4.000 3.752 3.709 3.812 . 0 0 "[ . 1 . 2]" 1
207 1 12 SER H 1 15 GLN H 3.000 . 3.500 3.354 3.268 3.505 0.005 3 0 "[ . 1 . 2]" 1
208 1 12 SER H 1 15 GLN HB3 3.000 . 4.000 3.892 3.760 4.027 0.027 3 0 "[ . 1 . 2]" 1
209 1 12 SER H 1 15 GLN HG3 3.000 . 3.500 2.720 2.651 2.801 . 0 0 "[ . 1 . 2]" 1
210 1 12 SER H 1 15 GLN HB2 3.000 . 4.500 2.505 2.318 2.716 . 0 0 "[ . 1 . 2]" 1
211 1 13 LEU HA 1 13 LEU HB2 2.500 . 3.300 2.717 2.699 2.726 . 0 0 "[ . 1 . 2]" 1
212 1 13 LEU HA 1 13 LEU HB3 3.000 . 3.500 2.998 2.994 3.004 . 0 0 "[ . 1 . 2]" 1
213 1 13 LEU H 1 13 LEU HA 3.000 . 4.000 2.745 2.741 2.750 . 0 0 "[ . 1 . 2]" 1
214 1 13 LEU HB3 1 13 LEU MD1 3.000 . 4.000 3.217 3.214 3.219 . 0 0 "[ . 1 . 2]" 1
215 1 13 LEU HB3 1 13 LEU MD2 2.500 . 3.300 2.304 2.260 2.340 . 0 0 "[ . 1 . 2]" 1
216 1 13 LEU HB2 1 13 LEU MD1 3.000 . 4.000 2.272 2.265 2.290 . 0 0 "[ . 1 . 2]" 1
217 1 13 LEU HB2 1 13 LEU MD2 2.500 . 4.300 2.376 2.340 2.415 . 0 0 "[ . 1 . 2]" 1
218 1 13 LEU HA 1 13 LEU HG 3.000 . 4.000 2.649 2.633 2.671 . 0 0 "[ . 1 . 2]" 1
219 1 13 LEU HA 1 13 LEU MD2 4.000 . 5.000 3.764 3.762 3.767 . 0 0 "[ . 1 . 2]" 1
220 1 13 LEU HA 1 13 LEU MD1 2.500 . 3.200 2.124 2.111 2.133 . 0 0 "[ . 1 . 2]" 1
221 1 13 LEU H 1 13 LEU HB3 2.500 . 3.300 3.086 3.050 3.111 . 0 0 "[ . 1 . 2]" 1
222 1 13 LEU H 1 13 LEU HG 3.000 . 4.500 4.488 4.480 4.495 . 0 0 "[ . 1 . 2]" 1
223 1 13 LEU H 1 13 LEU MD1 3.000 . 4.000 3.223 3.177 3.269 . 0 0 "[ . 1 . 2]" 1
224 1 13 LEU H 1 13 LEU MD2 4.000 . 5.000 4.163 4.141 4.188 . 0 0 "[ . 1 . 2]" 1
225 1 13 LEU H 1 13 LEU HB2 3.000 . 4.000 2.102 2.096 2.109 . 0 0 "[ . 1 . 2]" 1
226 1 13 LEU HA 1 14 TYR H 3.000 . 3.500 3.546 3.541 3.551 0.051 1 0 "[ . 1 . 2]" 1
227 1 13 LEU HB2 1 14 TYR H 3.000 . 3.500 3.610 3.595 3.623 0.123 19 0 "[ . 1 . 2]" 1
228 1 13 LEU MD1 1 14 TYR H 4.000 . 6.000 4.736 4.727 4.749 . 0 0 "[ . 1 . 2]" 1
229 1 13 LEU HG 1 14 TYR H 4.000 . 5.000 4.631 4.566 4.670 . 0 0 "[ . 1 . 2]" 1
230 1 13 LEU H 1 14 TYR H 2.500 . 2.900 2.946 2.931 2.956 0.056 10 0 "[ . 1 . 2]" 1
231 1 13 LEU HB3 1 14 TYR H 3.000 . 3.500 2.862 2.809 2.896 . 0 0 "[ . 1 . 2]" 1
232 1 13 LEU MD2 1 14 TYR H 4.000 . 6.000 4.719 4.668 4.754 . 0 0 "[ . 1 . 2]" 1
233 1 13 LEU HB3 1 15 GLN H 4.000 . 5.500 5.061 5.022 5.108 . 0 0 "[ . 1 . 2]" 1
234 1 13 LEU HA 1 16 LEU HB3 2.500 . 3.300 2.617 2.584 2.668 . 0 0 "[ . 1 . 2]" 1
235 1 13 LEU HA 1 16 LEU HB2 2.500 . 3.300 2.610 2.478 2.702 . 0 0 "[ . 1 . 2]" 1
236 1 13 LEU HA 1 16 LEU HG 4.000 . 5.000 4.898 4.868 4.946 . 0 0 "[ . 1 . 2]" 1
237 1 13 LEU HA 1 16 LEU MD2 3.000 . 4.000 3.136 3.110 3.178 . 0 0 "[ . 1 . 2]" 1
238 1 13 LEU HA 1 16 LEU H 3.000 . 4.000 3.081 3.029 3.147 . 0 0 "[ . 1 . 2]" 1
239 1 13 LEU MD1 1 16 LEU MD2 4.000 . 5.000 2.283 2.241 2.373 . 0 0 "[ . 1 . 2]" 1
240 1 13 LEU MD1 1 16 LEU HB3 4.000 . 5.000 2.813 2.745 2.896 . 0 0 "[ . 1 . 2]" 1
241 1 13 LEU MD1 1 17 GLU HG3 3.000 . 4.200 3.437 3.404 3.470 . 0 0 "[ . 1 . 2]" 1
242 1 13 LEU HA 1 17 GLU H 3.000 . 4.000 3.434 3.395 3.509 . 0 0 "[ . 1 . 2]" 1
243 1 13 LEU MD1 2 1 PHE HD2 3.000 . 3.800 2.503 2.262 2.720 . 0 0 "[ . 1 . 2]" 1
244 1 13 LEU MD1 2 1 PHE HB3 3.000 . 4.000 2.720 2.486 2.930 . 0 0 "[ . 1 . 2]" 1
245 1 13 LEU MD1 2 1 PHE HB2 3.000 . 4.000 2.254 2.174 2.375 . 0 0 "[ . 1 . 2]" 1
246 1 13 LEU MD2 2 1 PHE HB3 4.000 . 5.500 3.820 3.613 4.032 . 0 0 "[ . 1 . 2]" 1
247 1 13 LEU HB2 2 1 PHE HD2 4.000 . 5.000 4.963 4.596 5.040 0.040 2 0 "[ . 1 . 2]" 1
248 1 13 LEU HG 2 1 PHE HD2 4.000 . 5.500 5.235 4.958 5.454 . 0 0 "[ . 1 . 2]" 1
249 1 13 LEU MD2 2 1 PHE HD2 4.000 . 5.500 3.366 3.067 3.603 . 0 0 "[ . 1 . 2]" 1
250 1 13 LEU MD1 2 1 PHE HE2 4.000 . 5.000 3.568 3.307 3.807 . 0 0 "[ . 1 . 2]" 1
251 1 13 LEU MD1 2 1 PHE HZ 4.000 . 5.700 4.482 4.181 4.682 . 0 0 "[ . 1 . 2]" 1
252 1 13 LEU HA 2 18 VAL MG1 4.000 . 5.500 4.213 4.155 4.303 . 0 0 "[ . 1 . 2]" 1
253 1 13 LEU HA 2 18 VAL MG2 4.000 . 5.000 3.796 3.749 3.883 . 0 0 "[ . 1 . 2]" 1
254 1 13 LEU HG 2 18 VAL MG2 4.000 . 5.000 3.378 3.332 3.442 . 0 0 "[ . 1 . 2]" 1
255 1 13 LEU MD1 2 18 VAL MG1 4.000 . 5.000 2.987 2.947 3.055 . 0 0 "[ . 1 . 2]" 1
256 1 13 LEU MD1 2 18 VAL MG2 3.000 . 4.000 2.116 2.069 2.185 . 0 0 "[ . 1 . 2]" 1
257 1 13 LEU MD1 2 18 VAL HA 4.000 . 5.500 4.327 4.199 4.437 . 0 0 "[ . 1 . 2]" 1
258 1 13 LEU MD2 2 18 VAL MG1 4.000 . 5.500 3.441 3.394 3.508 . 0 0 "[ . 1 . 2]" 1
259 1 14 TYR HA 1 14 TYR QB 2.500 . 2.900 2.184 2.183 2.186 . 0 0 "[ . 1 . 2]" 1
260 1 14 TYR H 1 14 TYR HA 2.500 . 3.000 2.875 2.862 2.880 . 0 0 "[ . 1 . 2]" 1
261 1 14 TYR QB 1 14 TYR HD1 2.500 . 3.200 2.309 2.305 2.311 . 0 0 "[ . 1 . 2]" 1
262 1 14 TYR QB 1 14 TYR HD2 2.500 . 3.200 2.549 2.546 2.553 . 0 0 "[ . 1 . 2]" 1
263 1 14 TYR HA 1 14 TYR HD2 2.500 . 3.300 3.360 3.341 3.370 0.070 8 0 "[ . 1 . 2]" 1
264 1 14 TYR QB 1 14 TYR HE2 4.000 . 5.000 4.500 4.498 4.502 . 0 0 "[ . 1 . 2]" 1
265 1 14 TYR H 1 14 TYR QB 3.000 . 3.900 2.118 2.112 2.124 . 0 0 "[ . 1 . 2]" 1
266 1 14 TYR H 1 14 TYR HD1 2.500 . 3.100 3.289 3.282 3.311 0.211 4 0 "[ . 1 . 2]" 1
267 1 14 TYR HA 1 15 GLN H 3.000 . 4.000 3.524 3.518 3.535 . 0 0 "[ . 1 . 2]" 1
268 1 14 TYR H 1 15 GLN H 2.500 . 2.900 2.629 2.610 2.671 . 0 0 "[ . 1 . 2]" 1
269 1 14 TYR QB 1 15 GLN H 3.000 . 3.800 3.308 3.289 3.324 . 0 0 "[ . 1 . 2]" 1
270 1 14 TYR HD1 1 15 GLN HG2 4.000 . 5.000 3.848 3.809 3.896 . 0 0 "[ . 1 . 2]" 1
271 1 14 TYR HD1 1 15 GLN HG3 3.000 . 3.300 2.746 2.734 2.759 . 0 0 "[ . 1 . 2]" 1
272 1 14 TYR HD2 1 15 GLN HA 3.000 . 3.500 3.720 3.707 3.744 0.244 13 0 "[ . 1 . 2]" 1
273 1 14 TYR HE2 1 15 GLN HG2 3.000 . 4.000 3.816 3.778 3.873 . 0 0 "[ . 1 . 2]" 1
274 1 14 TYR HD1 1 15 GLN HB2 4.000 . 5.500 5.099 5.055 5.122 . 0 0 "[ . 1 . 2]" 1
275 1 14 TYR HA 1 17 GLU HB2 2.500 . 2.900 2.909 2.886 2.926 0.026 13 0 "[ . 1 . 2]" 1
276 1 14 TYR HA 1 17 GLU HG3 4.000 . 5.000 4.085 3.978 4.165 . 0 0 "[ . 1 . 2]" 1
277 1 14 TYR HA 1 17 GLU H 3.000 . 3.700 3.613 3.529 3.672 . 0 0 "[ . 1 . 2]" 1
278 1 14 TYR HD2 1 17 GLU HB2 4.000 . 5.800 5.109 5.047 5.143 . 0 0 "[ . 1 . 2]" 1
279 1 14 TYR HE2 1 18 ASN HD21 3.000 . 4.300 2.376 2.177 2.500 . 0 0 "[ . 1 . 2]" 1
280 1 14 TYR HD2 1 18 ASN HD21 4.000 . 5.000 2.347 2.174 2.471 . 0 0 "[ . 1 . 2]" 1
281 1 15 GLN HA 1 15 GLN HB2 3.000 . 3.800 3.036 3.032 3.039 . 0 0 "[ . 1 . 2]" 1
282 1 15 GLN HA 1 15 GLN HB3 2.500 . 3.300 2.413 2.407 2.425 . 0 0 "[ . 1 . 2]" 1
283 1 15 GLN H 1 15 GLN HA 2.500 . 3.300 2.907 2.897 2.915 . 0 0 "[ . 1 . 2]" 1
284 1 15 GLN HA 1 15 GLN HG3 2.500 . 3.700 3.121 3.093 3.146 . 0 0 "[ . 1 . 2]" 1
285 1 15 GLN HA 1 15 GLN HG2 3.000 . 3.800 2.656 2.603 2.680 . 0 0 "[ . 1 . 2]" 1
286 1 15 GLN H 1 15 GLN HB3 3.000 . 3.500 3.630 3.626 3.635 0.135 16 0 "[ . 1 . 2]" 1
287 1 15 GLN H 1 15 GLN HG3 2.500 . 3.700 1.999 1.975 2.045 . 0 0 "[ . 1 . 2]" 1
288 1 15 GLN H 1 15 GLN HB2 2.500 . 3.500 2.621 2.591 2.632 . 0 0 "[ . 1 . 2]" 1
289 1 15 GLN HB2 1 15 GLN HE22 2.500 . 3.300 3.385 3.358 3.423 0.123 3 0 "[ . 1 . 2]" 1
290 1 15 GLN HE22 1 15 GLN HG2 3.000 . 4.000 3.976 3.964 3.987 . 0 0 "[ . 1 . 2]" 1
291 1 15 GLN HA 1 15 GLN HE21 4.000 . 5.500 4.299 4.261 4.329 . 0 0 "[ . 1 . 2]" 1
292 1 15 GLN HE21 1 15 GLN HG3 2.500 . 3.300 3.310 3.291 3.330 0.030 16 0 "[ . 1 . 2]" 1
293 1 15 GLN HE21 1 15 GLN HG2 2.500 . 3.300 3.322 3.299 3.343 0.043 8 0 "[ . 1 . 2]" 1
294 1 15 GLN HB2 1 15 GLN HE21 2.500 . 3.300 1.883 1.834 1.953 . 0 0 "[ . 1 . 2]" 1
295 1 15 GLN H 1 15 GLN HG2 2.500 . 3.300 3.307 3.293 3.325 0.025 8 0 "[ . 1 . 2]" 1
296 1 15 GLN HB3 1 15 GLN HE21 2.500 . 3.500 2.097 2.011 2.163 . 0 0 "[ . 1 . 2]" 1
297 1 15 GLN HB2 1 16 LEU H 3.000 . 4.000 2.743 2.521 2.886 . 0 0 "[ . 1 . 2]" 1
298 1 15 GLN HB3 1 16 LEU H 3.000 . 4.000 3.913 3.743 4.018 0.018 14 0 "[ . 1 . 2]" 1
299 1 15 GLN H 1 16 LEU H 3.000 . 4.000 2.388 2.354 2.477 . 0 0 "[ . 1 . 2]" 1
300 1 15 GLN H 1 17 GLU H 3.000 . 4.000 4.154 4.136 4.177 0.177 9 0 "[ . 1 . 2]" 1
301 1 15 GLN HA 1 18 ASN HB3 3.000 . 3.300 3.463 3.439 3.508 0.208 14 0 "[ . 1 . 2]" 1
302 1 15 GLN HA 1 18 ASN HB2 3.000 . 3.300 2.244 2.234 2.260 . 0 0 "[ . 1 . 2]" 1
303 1 15 GLN HA 1 18 ASN HD21 3.000 . 4.000 1.993 1.803 2.287 . 0 0 "[ . 1 . 2]" 1
304 1 15 GLN HA 1 18 ASN HD22 3.000 . 4.000 3.677 3.481 3.978 . 0 0 "[ . 1 . 2]" 1
305 1 15 GLN HA 1 18 ASN H 3.000 . 3.500 3.550 3.502 3.569 0.069 10 0 "[ . 1 . 2]" 1
306 1 16 LEU H 1 16 LEU HA 2.500 . 3.300 2.882 2.852 2.904 . 0 0 "[ . 1 . 2]" 1
307 1 16 LEU HB3 1 16 LEU MD2 2.500 . 3.200 2.289 2.281 2.298 . 0 0 "[ . 1 . 2]" 1
308 1 16 LEU HB3 1 16 LEU MD1 3.000 . 3.700 3.212 3.205 3.216 . 0 0 "[ . 1 . 2]" 1
309 1 16 LEU HB2 1 16 LEU MD2 2.500 . 3.200 2.372 2.361 2.387 . 0 0 "[ . 1 . 2]" 1
310 1 16 LEU HB2 1 16 LEU MD1 2.500 . 3.200 2.324 2.290 2.340 . 0 0 "[ . 1 . 2]" 1
311 1 16 LEU HA 1 16 LEU HG 3.000 . 3.300 2.756 2.677 2.780 . 0 0 "[ . 1 . 2]" 1
312 1 16 LEU HA 1 16 LEU MD2 3.000 . 4.500 3.787 3.785 3.789 . 0 0 "[ . 1 . 2]" 1
313 1 16 LEU HA 1 16 LEU MD1 3.000 . 4.000 2.069 2.061 2.087 . 0 0 "[ . 1 . 2]" 1
314 1 16 LEU H 1 16 LEU MD2 4.000 . 5.000 4.193 4.163 4.234 . 0 0 "[ . 1 . 2]" 1
315 1 16 LEU H 1 16 LEU HB2 2.500 . 3.300 2.201 2.149 2.230 . 0 0 "[ . 1 . 2]" 1
316 1 16 LEU H 1 16 LEU HG 3.000 . 4.600 4.544 4.537 4.551 . 0 0 "[ . 1 . 2]" 1
317 1 16 LEU H 1 16 LEU HB3 2.500 . 3.300 2.868 2.850 2.916 . 0 0 "[ . 1 . 2]" 1
318 1 16 LEU H 1 16 LEU MD1 2.500 . 4.400 3.557 3.485 3.593 . 0 0 "[ . 1 . 2]" 1
319 1 16 LEU MD1 1 17 GLU H 4.000 . 5.500 4.585 4.576 4.604 . 0 0 "[ . 1 . 2]" 1
320 1 16 LEU HA 1 17 GLU H 3.000 . 4.000 3.566 3.559 3.571 . 0 0 "[ . 1 . 2]" 1
321 1 16 LEU H 1 17 GLU H 3.000 . 4.000 2.618 2.521 2.744 . 0 0 "[ . 1 . 2]" 1
322 1 16 LEU H 1 18 ASN H 3.000 . 4.200 3.614 3.525 3.776 . 0 0 "[ . 1 . 2]" 1
323 1 16 LEU HA 1 19 TYR HD2 4.000 . 6.000 2.410 2.329 2.665 . 0 0 "[ . 1 . 2]" 1
324 1 16 LEU HA 1 19 TYR HB2 3.000 . 4.000 3.737 3.617 3.869 . 0 0 "[ . 1 . 2]" 1
325 1 16 LEU HA 1 19 TYR HE2 4.000 . 6.000 3.902 3.651 4.278 . 0 0 "[ . 1 . 2]" 1
326 1 16 LEU MD1 1 19 TYR HD2 4.000 . 5.500 3.305 3.199 3.502 . 0 0 "[ . 1 . 2]" 1
327 1 16 LEU MD1 1 19 TYR HE2 4.000 . 5.500 4.237 4.034 4.480 . 0 0 "[ . 1 . 2]" 1
328 1 16 LEU HG 1 19 TYR H 4.000 . 5.500 5.156 5.111 5.233 . 0 0 "[ . 1 . 2]" 1
329 1 16 LEU HA 1 19 TYR H 3.000 . 4.000 3.489 3.442 3.545 . 0 0 "[ . 1 . 2]" 1
330 1 16 LEU MD1 2 11 LEU HA 4.000 . 5.500 4.130 3.970 4.236 . 0 0 "[ . 1 . 2]" 1
331 1 16 LEU MD1 2 11 LEU MD1 3.000 . 4.000 2.133 2.065 2.259 . 0 0 "[ . 1 . 2]" 1
332 1 16 LEU MD2 2 11 LEU HA 4.000 . 5.600 4.557 4.522 4.589 . 0 0 "[ . 1 . 2]" 1
333 1 16 LEU MD2 2 11 LEU MD1 4.000 . 5.200 3.306 3.238 3.397 . 0 0 "[ . 1 . 2]" 1
334 1 16 LEU MD2 2 14 ALA MB 3.000 . 4.000 1.936 1.875 2.032 . 0 0 "[ . 1 . 2]" 1
335 1 16 LEU MD1 2 14 ALA MB 4.000 . 5.000 2.769 2.560 2.950 . 0 0 "[ . 1 . 2]" 1
336 1 16 LEU MD2 2 14 ALA H 4.000 . 6.000 4.566 4.484 4.701 . 0 0 "[ . 1 . 2]" 1
337 1 16 LEU HA 2 15 LEU QD 3.000 . 4.000 2.807 2.649 2.859 . 0 0 "[ . 1 . 2]" 1
338 1 16 LEU HB3 2 15 LEU QD 4.000 . 5.000 3.828 3.735 3.861 . 0 0 "[ . 1 . 2]" 1
339 1 16 LEU HB2 2 15 LEU QD 4.000 . 5.500 4.300 4.211 4.328 . 0 0 "[ . 1 . 2]" 1
340 1 16 LEU HG 2 15 LEU QD 3.000 . 4.000 2.156 2.131 2.174 . 0 0 "[ . 1 . 2]" 1
341 1 16 LEU MD1 2 15 LEU QD 3.000 . 4.000 2.144 2.124 2.192 . 0 0 "[ . 1 . 2]" 1
342 1 16 LEU MD1 2 15 LEU HG 3.000 . 3.800 2.456 2.244 2.853 . 0 0 "[ . 1 . 2]" 1
343 1 16 LEU MD1 2 15 LEU H 4.000 . 5.000 3.681 3.475 3.938 . 0 0 "[ . 1 . 2]" 1
344 1 16 LEU MD2 2 15 LEU HA 3.000 . 4.200 3.210 3.088 3.252 . 0 0 "[ . 1 . 2]" 1
345 1 16 LEU MD2 2 15 LEU QD 4.000 . 5.000 3.307 3.287 3.343 . 0 0 "[ . 1 . 2]" 1
346 1 16 LEU MD2 2 15 LEU H 4.000 . 4.800 3.293 3.179 3.409 . 0 0 "[ . 1 . 2]" 1
347 1 16 LEU HB3 2 18 VAL HB 3.000 . 4.200 4.210 4.087 4.233 0.033 8 0 "[ . 1 . 2]" 1
348 1 16 LEU HB3 2 18 VAL MG1 3.000 . 4.000 2.896 2.753 2.954 . 0 0 "[ . 1 . 2]" 1
349 1 16 LEU HB3 2 18 VAL MG2 3.000 . 4.000 2.597 2.425 2.665 . 0 0 "[ . 1 . 2]" 1
350 1 16 LEU HB2 2 18 VAL HB 4.000 . 5.600 5.695 5.637 5.710 0.110 17 0 "[ . 1 . 2]" 1
351 1 16 LEU HB2 2 18 VAL MG1 4.000 . 5.600 4.450 4.323 4.498 . 0 0 "[ . 1 . 2]" 1
352 1 16 LEU HB2 2 18 VAL MG2 4.000 . 5.000 3.769 3.649 3.816 . 0 0 "[ . 1 . 2]" 1
353 1 16 LEU HG 2 18 VAL MG2 3.000 . 3.800 2.885 2.838 2.924 . 0 0 "[ . 1 . 2]" 1
354 1 16 LEU MD1 2 18 VAL HB 4.000 . 5.800 4.949 4.897 5.059 . 0 0 "[ . 1 . 2]" 1
355 1 16 LEU MD1 2 18 VAL MG2 4.000 . 5.500 3.877 3.859 3.898 . 0 0 "[ . 1 . 2]" 1
356 1 16 LEU MD2 2 18 VAL MG1 4.000 . 5.200 3.451 3.422 3.481 . 0 0 "[ . 1 . 2]" 1
357 1 16 LEU MD2 2 18 VAL MG2 3.000 . 3.700 1.862 1.856 1.866 . 0 0 "[ . 1 . 2]" 1
358 1 17 GLU HA 1 17 GLU HG3 2.500 . 3.300 2.820 2.804 2.839 . 0 0 "[ . 1 . 2]" 1
359 1 17 GLU HA 1 17 GLU HG2 2.500 . 3.300 2.794 2.754 2.838 . 0 0 "[ . 1 . 2]" 1
360 1 17 GLU H 1 17 GLU HB3 3.000 . 4.000 3.628 3.625 3.632 . 0 0 "[ . 1 . 2]" 1
361 1 17 GLU H 1 17 GLU HG3 2.500 . 3.300 2.033 2.010 2.060 . 0 0 "[ . 1 . 2]" 1
362 1 17 GLU HA 1 18 ASN H 3.000 . 4.000 3.433 3.411 3.450 . 0 0 "[ . 1 . 2]" 1
363 1 17 GLU HB2 1 18 ASN H 3.000 . 4.000 2.900 2.805 2.978 . 0 0 "[ . 1 . 2]" 1
364 1 17 GLU HG3 1 18 ASN H 3.000 . 4.000 4.194 4.179 4.218 0.218 4 0 "[ . 1 . 2]" 1
365 1 17 GLU HB3 1 18 ASN H 3.000 . 4.000 3.951 3.867 4.005 0.005 8 0 "[ . 1 . 2]" 1
366 1 17 GLU H 1 18 ASN H 3.000 . 4.000 2.525 2.493 2.555 . 0 0 "[ . 1 . 2]" 1
367 1 17 GLU HA 1 19 TYR H 3.000 . 4.000 4.084 4.063 4.105 0.105 5 0 "[ . 1 . 2]" 1
368 1 17 GLU HA 1 20 CYS H 3.000 . 4.000 3.389 3.274 3.482 . 0 0 "[ . 1 . 2]" 1
369 1 17 GLU HA 2 18 VAL MG1 3.000 . 4.000 2.319 2.276 2.386 . 0 0 "[ . 1 . 2]" 1
370 1 17 GLU HA 2 18 VAL MG2 4.000 . 5.200 4.352 4.313 4.374 . 0 0 "[ . 1 . 2]" 1
371 1 17 GLU HG3 2 18 VAL MG2 4.000 . 4.500 3.550 3.518 3.570 . 0 0 "[ . 1 . 2]" 1
372 1 17 GLU HG3 2 18 VAL MG1 2.500 . 3.200 2.185 2.160 2.207 . 0 0 "[ . 1 . 2]" 1
373 1 17 GLU HG2 2 18 VAL MG1 2.500 . 3.300 2.030 2.023 2.036 . 0 0 "[ . 1 . 2]" 1
374 1 17 GLU HG2 2 18 VAL MG2 4.000 . 5.000 4.012 3.982 4.048 . 0 0 "[ . 1 . 2]" 1
375 1 17 GLU H 2 18 VAL MG1 4.000 . 5.000 3.182 3.109 3.267 . 0 0 "[ . 1 . 2]" 1
376 1 18 ASN H 1 18 ASN HA 2.500 . 3.300 2.857 2.839 2.878 . 0 0 "[ . 1 . 2]" 1
377 1 18 ASN H 1 18 ASN HB2 2.500 . 3.300 2.039 2.031 2.046 . 0 0 "[ . 1 . 2]" 1
378 1 18 ASN H 1 18 ASN HB3 2.500 . 3.300 3.364 3.341 3.390 0.090 17 0 "[ . 1 . 2]" 1
379 1 18 ASN HB2 1 18 ASN HD21 2.500 . 3.300 2.264 2.256 2.270 . 0 0 "[ . 1 . 2]" 1
380 1 18 ASN HB3 1 18 ASN HD21 3.000 . 4.000 3.095 3.084 3.113 . 0 0 "[ . 1 . 2]" 1
381 1 18 ASN HB2 1 18 ASN HD22 2.500 . 3.700 3.478 3.473 3.483 . 0 0 "[ . 1 . 2]" 1
382 1 18 ASN HB3 1 18 ASN HD22 3.000 . 4.000 3.816 3.810 3.824 . 0 0 "[ . 1 . 2]" 1
383 1 18 ASN HB2 1 19 TYR HE2 4.000 . 5.000 4.463 4.274 4.576 . 0 0 "[ . 1 . 2]" 1
384 1 18 ASN HB2 1 19 TYR HD2 4.000 . 5.000 4.082 3.878 4.211 . 0 0 "[ . 1 . 2]" 1
385 1 18 ASN HA 1 19 TYR H 3.000 . 4.000 3.569 3.553 3.576 . 0 0 "[ . 1 . 2]" 1
386 1 18 ASN HB2 1 19 TYR H 3.000 . 4.000 3.188 3.122 3.247 . 0 0 "[ . 1 . 2]" 1
387 1 18 ASN HB3 1 19 TYR H 3.000 . 4.000 3.296 3.262 3.339 . 0 0 "[ . 1 . 2]" 1
388 1 18 ASN H 1 19 TYR H 3.000 . 4.000 2.730 2.667 2.782 . 0 0 "[ . 1 . 2]" 1
389 1 18 ASN HB2 1 20 CYS H 4.000 . 5.000 4.964 4.889 5.014 0.014 20 0 "[ . 1 . 2]" 1
390 1 18 ASN HB3 1 20 CYS H 4.000 . 5.000 4.931 4.857 5.006 0.006 20 0 "[ . 1 . 2]" 1
391 1 18 ASN HA 1 20 CYS H 3.000 . 4.000 3.735 3.617 3.834 . 0 0 "[ . 1 . 2]" 1
392 1 19 TYR HA 1 19 TYR HD1 3.000 . 3.800 2.717 2.663 2.794 . 0 0 "[ . 1 . 2]" 1
393 1 19 TYR HB3 1 19 TYR HE1 4.000 . 5.000 4.769 4.753 4.788 . 0 0 "[ . 1 . 2]" 1
394 1 19 TYR HB3 1 19 TYR HD1 3.000 . 4.000 2.539 2.513 2.569 . 0 0 "[ . 1 . 2]" 1
395 1 19 TYR HB3 1 19 TYR HD2 3.000 . 4.000 3.604 3.588 3.623 . 0 0 "[ . 1 . 2]" 1
396 1 19 TYR HB2 1 19 TYR HE2 4.000 . 5.000 4.669 4.663 4.675 . 0 0 "[ . 1 . 2]" 1
397 1 19 TYR HB2 1 19 TYR HD1 3.000 . 4.000 3.733 3.722 3.745 . 0 0 "[ . 1 . 2]" 1
398 1 19 TYR HB2 1 19 TYR HD2 3.000 . 4.000 2.360 2.348 2.376 . 0 0 "[ . 1 . 2]" 1
399 1 19 TYR HA 1 19 TYR HE1 4.000 . 5.000 4.717 4.670 4.767 . 0 0 "[ . 1 . 2]" 1
400 1 19 TYR H 1 19 TYR HD1 3.000 . 4.800 4.683 4.622 4.819 0.019 14 0 "[ . 1 . 2]" 1
401 1 19 TYR H 1 19 TYR HB2 2.500 . 3.300 2.457 2.393 2.484 . 0 0 "[ . 1 . 2]" 1
402 1 19 TYR H 1 19 TYR HB3 3.000 . 3.800 3.661 3.644 3.676 . 0 0 "[ . 1 . 2]" 1
403 1 19 TYR H 1 20 CYS HA 4.000 . 5.500 5.037 4.956 5.059 . 0 0 "[ . 1 . 2]" 1
404 1 19 TYR HA 1 20 CYS H 3.000 . 3.500 3.310 3.247 3.357 . 0 0 "[ . 1 . 2]" 1
405 1 19 TYR H 1 20 CYS HB3 4.000 . 4.600 4.417 4.308 4.462 . 0 0 "[ . 1 . 2]" 1
406 1 19 TYR HB2 1 20 CYS H 3.000 . 3.500 3.479 3.397 3.571 0.071 12 0 "[ . 1 . 2]" 1
407 1 19 TYR HB3 1 20 CYS H 4.000 . 4.500 4.232 4.197 4.284 . 0 0 "[ . 1 . 2]" 1
408 1 19 TYR H 1 20 CYS H 2.500 . 3.000 2.443 2.398 2.482 . 0 0 "[ . 1 . 2]" 1
409 1 19 TYR HB3 2 15 LEU QD 4.000 . 4.000 3.002 2.822 3.072 . 0 0 "[ . 1 . 2]" 1
410 1 19 TYR HB2 2 15 LEU QD 3.000 . 3.000 2.166 2.089 2.221 . 0 0 "[ . 1 . 2]" 1
411 1 19 TYR HD2 2 15 LEU QD 3.000 . 4.000 3.018 2.905 3.165 . 0 0 "[ . 1 . 2]" 1
412 1 19 TYR H 2 15 LEU QD 3.000 . 4.200 3.462 3.317 3.521 . 0 0 "[ . 1 . 2]" 1
413 1 19 TYR HA 2 25 PHE H 3.000 . 4.500 4.671 4.630 4.748 0.248 14 0 "[ . 1 . 2]" 1
414 1 19 TYR HB3 2 25 PHE H 3.000 . 4.000 3.419 3.256 3.668 . 0 0 "[ . 1 . 2]" 1
415 1 20 CYS HA 1 20 CYS HB3 3.000 . 3.500 3.016 3.008 3.021 . 0 0 "[ . 1 . 2]" 1
416 1 20 CYS HA 1 20 CYS HB2 2.500 . 2.800 2.379 2.348 2.389 . 0 0 "[ . 1 . 2]" 1
417 1 20 CYS H 1 20 CYS HB3 2.500 . 2.700 2.395 2.333 2.424 . 0 0 "[ . 1 . 2]" 1
418 1 20 CYS H 1 20 CYS HB2 2.500 . 3.000 3.040 3.000 3.110 0.110 14 0 "[ . 1 . 2]" 1
419 1 20 CYS HA 1 21 ASN H 2.500 . 2.800 2.256 2.227 2.265 . 0 0 "[ . 1 . 2]" 1
420 1 20 CYS HB2 1 21 ASN H 3.000 . 4.000 3.934 3.856 3.957 . 0 0 "[ . 1 . 2]" 1
421 1 20 CYS HB3 1 21 ASN H 3.000 . 4.000 4.059 4.029 4.104 0.104 20 0 "[ . 1 . 2]" 1
422 1 20 CYS H 1 21 ASN H 3.000 . 4.500 4.560 4.524 4.574 0.074 20 0 "[ . 1 . 2]" 1
423 1 20 CYS H 2 15 LEU QD 4.000 . 5.000 3.719 3.562 3.914 . 0 0 "[ . 1 . 2]" 1
424 1 20 CYS HB2 2 22 ARG HD2 4.000 . 5.000 5.129 5.078 5.152 0.152 10 0 "[ . 1 . 2]" 1
425 1 20 CYS HB2 2 22 ARG HB2 4.000 . 5.500 5.005 4.891 5.148 . 0 0 "[ . 1 . 2]" 1
426 1 20 CYS HA 2 24 TYR HA 3.000 . 3.400 2.276 2.248 2.335 . 0 0 "[ . 1 . 2]" 1
427 1 20 CYS HA 2 24 TYR HB2 3.000 . 4.000 3.072 2.625 3.325 . 0 0 "[ . 1 . 2]" 1
428 1 20 CYS HB2 2 24 TYR HA 4.000 . 5.000 4.032 3.926 4.304 . 0 0 "[ . 1 . 2]" 1
429 1 20 CYS HB2 2 24 TYR HB3 4.000 . 4.600 2.838 2.713 3.018 . 0 0 "[ . 1 . 2]" 1
430 1 20 CYS HB2 2 24 TYR HB2 3.000 . 3.500 3.680 3.649 3.722 0.222 1 0 "[ . 1 . 2]" 1
431 1 21 ASN H 1 21 ASN HA 2.500 . 3.000 2.869 2.774 2.990 . 0 0 "[ . 1 . 2]" 1
432 1 21 ASN H 1 21 ASN HB3 2.500 . 3.300 3.224 2.436 3.578 0.278 17 0 "[ . 1 . 2]" 1
433 1 21 ASN H 1 21 ASN HB2 2.500 . 3.300 2.988 2.265 3.573 0.273 18 0 "[ . 1 . 2]" 1
434 1 21 ASN HB3 1 21 ASN HD22 2.500 . 3.700 3.666 3.546 3.933 0.233 17 0 "[ . 1 . 2]" 1
435 1 21 ASN HB2 1 21 ASN HD22 2.500 . 3.700 3.702 3.489 3.927 0.227 17 0 "[ . 1 . 2]" 1
436 1 21 ASN HB2 1 21 ASN HD21 2.500 . 3.300 2.735 2.236 3.291 . 0 0 "[ . 1 . 2]" 1
437 1 21 ASN HB3 1 21 ASN HD21 2.500 . 3.300 2.650 2.361 3.305 0.005 17 0 "[ . 1 . 2]" 1
438 1 21 ASN H 1 21 ASN HD21 4.000 . 5.000 3.990 2.256 4.729 . 0 0 "[ . 1 . 2]" 1
439 1 21 ASN H 1 21 ASN HD22 4.000 . 5.500 4.012 3.307 5.774 0.274 1 0 "[ . 1 . 2]" 1
440 1 21 ASN H 2 19 CYS HB2 4.000 . 5.000 5.012 4.610 5.066 0.066 5 0 "[ . 1 . 2]" 1
441 1 21 ASN HD22 2 23 GLY HA3 4.000 . 5.000 3.592 2.322 5.155 0.155 1 0 "[ . 1 . 2]" 1
442 1 21 ASN H 2 24 TYR HA 3.000 . 3.300 2.944 2.378 3.290 . 0 0 "[ . 1 . 2]" 1
443 1 21 ASN H 2 23 GLY O 2.500 . 2.700 2.370 1.778 2.481 0.022 1 0 "[ . 1 . 2]" 1
444 1 21 ASN N 2 23 GLY O 2.500 . 3.300 3.335 2.674 3.456 0.156 13 0 "[ . 1 . 2]" 1
445 1 17 GLU O 1 20 CYS H 2.500 . 2.700 2.146 1.985 2.377 . 0 0 "[ . 1 . 2]" 1
446 1 17 GLU O 1 20 CYS N 2.500 . 3.300 3.003 2.849 3.210 . 0 0 "[ . 1 . 2]" 1
447 1 16 LEU O 1 19 TYR H 2.500 . 2.700 2.160 2.117 2.231 . 0 0 "[ . 1 . 2]" 1
448 1 16 LEU O 1 19 TYR N 2.500 . 3.300 2.993 2.949 3.052 . 0 0 "[ . 1 . 2]" 1
449 2 1 PHE HA 2 1 PHE HB3 3.000 . 3.500 3.012 2.995 3.020 . 0 0 "[ . 1 . 2]" 1
450 2 1 PHE HA 2 1 PHE HB2 2.500 . 3.300 2.670 2.636 2.735 . 0 0 "[ . 1 . 2]" 1
451 2 1 PHE HB3 2 1 PHE HD1 2.500 . 3.000 2.427 2.387 2.470 . 0 0 "[ . 1 . 2]" 1
452 2 1 PHE HB2 2 1 PHE HD2 2.500 . 3.000 2.478 2.424 2.545 . 0 0 "[ . 1 . 2]" 1
453 2 1 PHE HA 2 1 PHE HD2 2.500 . 3.000 2.909 2.727 3.045 0.045 6 0 "[ . 1 . 2]" 1
454 2 1 PHE HA 2 2 VAL H 3.000 . 4.000 2.312 2.195 2.421 . 0 0 "[ . 1 . 2]" 1
455 2 1 PHE HD1 2 2 VAL MG1 3.000 . 4.000 3.019 2.753 3.187 . 0 0 "[ . 1 . 2]" 1
456 2 1 PHE HD1 2 6 LEU MD2 4.000 . 6.200 4.910 4.675 4.978 . 0 0 "[ . 1 . 2]" 1
457 2 1 PHE HZ 2 14 ALA MB 4.000 . 4.500 2.923 2.258 3.357 . 0 0 "[ . 1 . 2]" 1
458 2 1 PHE HE1 2 14 ALA MB 4.000 . 4.500 3.582 3.114 3.668 . 0 0 "[ . 1 . 2]" 1
459 2 1 PHE HE2 2 17 LEU MD2 3.000 . 4.000 2.276 2.201 2.562 . 0 0 "[ . 1 . 2]" 1
460 2 1 PHE HE2 2 18 VAL MG2 4.000 . 5.000 3.607 3.121 4.065 . 0 0 "[ . 1 . 2]" 1
461 2 1 PHE HD2 2 18 VAL MG2 4.000 . 5.500 4.121 3.718 4.515 . 0 0 "[ . 1 . 2]" 1
462 2 2 VAL HA 2 2 VAL MG1 3.000 . 4.000 3.196 3.191 3.205 . 0 0 "[ . 1 . 2]" 1
463 2 2 VAL HA 2 2 VAL MG2 3.000 . 4.000 2.265 2.243 2.342 . 0 0 "[ . 1 . 2]" 1
464 2 2 VAL H 2 2 VAL HB 3.000 . 4.200 2.574 2.434 2.667 . 0 0 "[ . 1 . 2]" 1
465 2 2 VAL H 2 2 VAL MG1 3.000 . 4.500 2.063 1.836 2.266 . 0 0 "[ . 1 . 2]" 1
466 2 2 VAL MG2 2 3 ASN HB2 4.000 . 5.500 4.274 4.036 4.465 . 0 0 "[ . 1 . 2]" 1
467 2 2 VAL MG2 2 3 ASN HB3 4.000 . 6.000 4.877 4.816 4.949 . 0 0 "[ . 1 . 2]" 1
468 2 2 VAL HA 2 3 ASN H 2.500 . 2.900 2.329 2.241 2.371 . 0 0 "[ . 1 . 2]" 1
469 2 2 VAL H 2 3 ASN H 4.000 . 5.000 4.659 4.615 4.696 . 0 0 "[ . 1 . 2]" 1
470 2 2 VAL HB 2 3 ASN H 3.000 . 5.000 3.997 3.944 4.063 . 0 0 "[ . 1 . 2]" 1
471 2 2 VAL MG1 2 3 ASN H 4.000 . 5.000 3.470 3.333 3.832 . 0 0 "[ . 1 . 2]" 1
472 2 2 VAL MG1 2 4 GLN HB3 3.000 . 4.000 2.974 2.676 3.504 . 0 0 "[ . 1 . 2]" 1
473 2 2 VAL MG1 2 4 GLN H 3.000 . 4.000 3.045 2.922 3.116 . 0 0 "[ . 1 . 2]" 1
474 2 3 ASN H 2 3 ASN HB3 2.500 . 3.500 3.573 3.394 3.683 0.183 7 0 "[ . 1 . 2]" 1
475 2 3 ASN HA 2 3 ASN HD21 4.000 . 5.000 3.880 3.318 4.716 . 0 0 "[ . 1 . 2]" 1
476 2 3 ASN HB3 2 3 ASN HD21 3.000 . 4.000 2.464 2.244 3.131 . 0 0 "[ . 1 . 2]" 1
477 2 3 ASN HB2 2 3 ASN HD21 3.000 . 4.000 3.197 2.254 3.598 . 0 0 "[ . 1 . 2]" 1
478 2 3 ASN H 2 3 ASN HB2 4.000 . 5.000 3.162 2.699 3.429 . 0 0 "[ . 1 . 2]" 1
479 2 3 ASN HB3 2 3 ASN HD22 3.000 . 3.600 3.592 3.507 3.859 0.259 2 0 "[ . 1 . 2]" 1
480 2 3 ASN HA 2 4 GLN H 3.000 . 4.000 2.292 2.248 2.438 . 0 0 "[ . 1 . 2]" 1
481 2 3 ASN HB2 2 4 GLN H 3.000 . 4.300 4.209 4.082 4.355 0.055 9 0 "[ . 1 . 2]" 1
482 2 3 ASN H 2 4 GLN H 4.000 . 5.000 3.989 3.797 4.141 . 0 0 "[ . 1 . 2]" 1
483 2 3 ASN HB3 2 4 GLN H 4.000 . 5.000 4.269 4.108 4.360 . 0 0 "[ . 1 . 2]" 1
484 2 4 GLN HA 2 4 GLN HG3 4.000 . 4.500 3.234 2.636 3.857 . 0 0 "[ . 1 . 2]" 1
485 2 4 GLN HA 2 4 GLN HG2 2.500 . 3.300 2.927 2.297 3.596 0.296 9 0 "[ . 1 . 2]" 1
486 2 4 GLN H 2 4 GLN HB3 3.000 . 4.300 2.945 2.663 3.718 . 0 0 "[ . 1 . 2]" 1
487 2 4 GLN H 2 4 GLN HB2 3.000 . 4.000 3.291 2.582 3.743 . 0 0 "[ . 1 . 2]" 1
488 2 4 GLN H 2 4 GLN HG3 4.000 . 5.000 4.357 3.130 5.029 0.029 16 0 "[ . 1 . 2]" 1
489 2 4 GLN H 2 4 GLN HG2 4.000 . 4.500 3.682 1.803 4.664 0.164 8 0 "[ . 1 . 2]" 1
490 2 4 GLN HB2 2 4 GLN HE22 4.000 . 5.000 3.931 3.607 4.821 . 0 0 "[ . 1 . 2]" 1
491 2 4 GLN HE22 2 4 GLN HG2 3.500 . 4.500 4.075 4.055 4.113 . 0 0 "[ . 1 . 2]" 1
492 2 4 GLN HE22 2 4 GLN HG3 4.000 . 4.500 3.740 3.636 3.793 . 0 0 "[ . 1 . 2]" 1
493 2 4 GLN HB3 2 4 GLN HE21 3.000 . 4.000 2.292 2.077 2.398 . 0 0 "[ . 1 . 2]" 1
494 2 4 GLN HB3 2 4 GLN HE22 2.500 . 3.300 3.428 3.358 3.474 0.174 7 0 "[ . 1 . 2]" 1
495 2 4 GLN HB2 2 4 GLN HE21 4.000 . 5.000 2.409 2.008 3.555 . 0 0 "[ . 1 . 2]" 1
496 2 4 GLN HA 2 5 HIS H 3.000 . 4.000 2.270 2.231 2.368 . 0 0 "[ . 1 . 2]" 1
497 2 4 GLN HG2 2 5 HIS H 4.000 . 5.000 3.166 2.104 4.814 . 0 0 "[ . 1 . 2]" 1
498 2 4 GLN HG3 2 5 HIS H 4.000 . 5.000 3.695 3.089 5.074 0.074 18 0 "[ . 1 . 2]" 1
499 2 4 GLN HB3 2 5 HIS H 3.000 . 4.000 3.901 3.054 4.072 0.072 17 0 "[ . 1 . 2]" 1
500 2 4 GLN HB2 2 6 LEU MD2 4.000 . 5.500 4.143 3.109 4.472 . 0 0 "[ . 1 . 2]" 1
501 2 4 GLN HG3 2 6 LEU HG 4.000 . 6.000 5.208 3.026 6.154 0.154 18 0 "[ . 1 . 2]" 1
502 2 5 HIS HA 2 5 HIS HB3 2.500 . 3.300 2.403 2.360 2.431 . 0 0 "[ . 1 . 2]" 1
503 2 5 HIS HA 2 5 HIS HB2 3.000 . 3.800 3.027 3.017 3.033 . 0 0 "[ . 1 . 2]" 1
504 2 5 HIS H 2 5 HIS HA 2.500 . 3.000 2.880 2.856 2.909 . 0 0 "[ . 1 . 2]" 1
505 2 5 HIS H 2 5 HIS HB3 2.500 . 3.500 3.600 3.559 3.631 0.131 9 0 "[ . 1 . 2]" 1
506 2 5 HIS H 2 5 HIS HB2 2.500 . 3.300 2.640 2.593 2.726 . 0 0 "[ . 1 . 2]" 1
507 2 5 HIS HB2 2 5 HIS HD2 2.500 . 3.500 3.309 3.059 3.723 0.223 17 0 "[ . 1 . 2]" 1
508 2 5 HIS H 2 5 HIS HD2 3.000 . 4.200 2.708 1.768 4.471 0.271 6 0 "[ . 1 . 2]" 1
509 2 5 HIS H 2 5 HIS HE1 4.000 . 5.500 4.820 3.528 5.537 0.037 13 0 "[ . 1 . 2]" 1
510 2 5 HIS HA 2 5 HIS HD2 3.000 . 3.800 3.827 3.745 3.886 0.086 1 0 "[ . 1 . 2]" 1
511 2 5 HIS HA 2 6 LEU H 3.000 . 4.000 2.222 2.196 2.256 . 0 0 "[ . 1 . 2]" 1
512 2 5 HIS HB3 2 6 LEU H 3.000 . 4.000 3.755 3.736 3.790 . 0 0 "[ . 1 . 2]" 1
513 2 5 HIS HB2 2 6 LEU H 3.000 . 4.500 4.310 4.262 4.342 . 0 0 "[ . 1 . 2]" 1
514 2 6 LEU H 2 6 LEU HA 2.500 . 3.000 2.958 2.952 2.963 . 0 0 "[ . 1 . 2]" 1
515 2 6 LEU HA 2 6 LEU MD1 3.000 . 4.800 3.932 3.918 3.940 . 0 0 "[ . 1 . 2]" 1
516 2 6 LEU HA 2 6 LEU MD2 2.500 . 3.200 2.260 2.243 2.273 . 0 0 "[ . 1 . 2]" 1
517 2 6 LEU HB3 2 6 LEU MD2 2.500 . 3.200 2.221 2.216 2.229 . 0 0 "[ . 1 . 2]" 1
518 2 6 LEU HB2 2 6 LEU MD2 3.000 . 4.000 3.172 3.168 3.178 . 0 0 "[ . 1 . 2]" 1
519 2 6 LEU HB2 2 6 LEU MD1 2.500 . 3.200 2.237 2.227 2.256 . 0 0 "[ . 1 . 2]" 1
520 2 6 LEU HB3 2 6 LEU MD1 3.000 . 3.800 2.521 2.504 2.535 . 0 0 "[ . 1 . 2]" 1
521 2 6 LEU HA 2 6 LEU HG 4.000 . 5.000 3.063 3.022 3.098 . 0 0 "[ . 1 . 2]" 1
522 2 6 LEU H 2 6 LEU MD1 3.000 . 4.000 3.372 3.330 3.401 . 0 0 "[ . 1 . 2]" 1
523 2 6 LEU H 2 6 LEU HB2 3.000 . 3.500 2.653 2.613 2.673 . 0 0 "[ . 1 . 2]" 1
524 2 6 LEU H 2 6 LEU HB3 2.500 . 3.500 3.666 3.656 3.675 0.175 12 0 "[ . 1 . 2]" 1
525 2 6 LEU H 2 6 LEU MD2 3.000 . 4.000 3.461 3.422 3.531 . 0 0 "[ . 1 . 2]" 1
526 2 6 LEU H 2 6 LEU HG 3.000 . 3.500 2.101 2.069 2.164 . 0 0 "[ . 1 . 2]" 1
527 2 6 LEU HA 2 7 CYS HB2 4.000 . 5.000 4.548 4.496 4.590 . 0 0 "[ . 1 . 2]" 1
528 2 6 LEU HA 2 7 CYS H 3.000 . 4.000 2.268 2.255 2.284 . 0 0 "[ . 1 . 2]" 1
529 2 6 LEU HB2 2 7 CYS H 3.000 . 3.500 3.686 3.660 3.711 0.211 14 0 "[ . 1 . 2]" 1
530 2 6 LEU MD1 2 7 CYS H 4.000 . 6.000 4.881 4.853 4.901 . 0 0 "[ . 1 . 2]" 1
531 2 6 LEU MD2 2 10 ASP HA 4.000 . 5.800 4.427 4.363 4.484 . 0 0 "[ . 1 . 2]" 1
532 2 6 LEU MD2 2 10 ASP HB3 3.000 . 4.000 2.836 2.777 2.885 . 0 0 "[ . 1 . 2]" 1
533 2 6 LEU MD2 2 10 ASP HB2 3.000 . 4.300 3.437 3.410 3.458 . 0 0 "[ . 1 . 2]" 1
534 2 6 LEU HA 2 10 ASP HB2 3.000 . 4.000 3.273 3.201 3.344 . 0 0 "[ . 1 . 2]" 1
535 2 6 LEU MD1 2 10 ASP HB3 4.000 . 5.600 4.567 4.531 4.583 . 0 0 "[ . 1 . 2]" 1
536 2 6 LEU HA 2 10 ASP HB3 3.000 . 4.200 3.796 3.737 3.882 . 0 0 "[ . 1 . 2]" 1
537 2 6 LEU HB3 2 11 LEU HA 3.000 . 3.500 2.320 2.304 2.333 . 0 0 "[ . 1 . 2]" 1
538 2 6 LEU HB3 2 11 LEU MD1 3.000 . 4.200 3.291 3.247 3.339 . 0 0 "[ . 1 . 2]" 1
539 2 6 LEU HB2 2 11 LEU HB3 3.000 . 4.000 4.077 4.048 4.099 0.099 5 0 "[ . 1 . 2]" 1
540 2 6 LEU HB2 2 11 LEU HA 3.000 . 3.800 2.697 2.624 2.746 . 0 0 "[ . 1 . 2]" 1
541 2 6 LEU MD1 2 11 LEU MD1 3.000 . 4.500 2.241 2.162 2.327 . 0 0 "[ . 1 . 2]" 1
542 2 6 LEU MD1 2 11 LEU HA 3.000 . 4.000 2.287 2.257 2.318 . 0 0 "[ . 1 . 2]" 1
543 2 6 LEU MD2 2 11 LEU HA 3.000 . 4.300 3.428 3.390 3.470 . 0 0 "[ . 1 . 2]" 1
544 2 6 LEU MD2 2 14 ALA MB 4.000 . 6.000 3.358 3.239 3.456 . 0 0 "[ . 1 . 2]" 1
545 2 6 LEU HB3 2 14 ALA MB 4.000 . 6.000 4.123 3.975 4.210 . 0 0 "[ . 1 . 2]" 1
546 2 6 LEU MD1 2 14 ALA MB 2.500 . 3.700 2.294 2.189 2.397 . 0 0 "[ . 1 . 2]" 1
547 2 6 LEU MD2 2 14 ALA H 4.000 . 6.000 4.786 4.756 4.808 . 0 0 "[ . 1 . 2]" 1
548 2 6 LEU HB3 2 14 ALA H 4.000 . 6.000 5.260 5.159 5.311 . 0 0 "[ . 1 . 2]" 1
549 2 7 CYS HA 2 7 CYS HB2 3.000 . 3.500 3.035 3.033 3.037 . 0 0 "[ . 1 . 2]" 1
550 2 7 CYS HA 2 7 CYS HB3 3.000 . 3.500 2.439 2.421 2.462 . 0 0 "[ . 1 . 2]" 1
551 2 7 CYS H 2 7 CYS HB3 3.000 . 3.800 3.978 3.969 3.987 0.187 1 0 "[ . 1 . 2]" 1
552 2 7 CYS HB3 2 8 GLY H 4.000 . 5.000 2.199 2.159 2.281 . 0 0 "[ . 1 . 2]" 1
553 2 7 CYS HB2 2 8 GLY H 3.000 . 3.500 3.190 3.146 3.283 . 0 0 "[ . 1 . 2]" 1
554 2 7 CYS HA 2 8 GLY H 3.000 . 3.500 2.657 2.608 2.668 . 0 0 "[ . 1 . 2]" 1
555 2 7 CYS H 2 10 ASP HB2 4.000 . 5.000 2.096 2.043 2.140 . 0 0 "[ . 1 . 2]" 1
556 2 7 CYS H 2 10 ASP HB3 2.500 . 3.500 3.559 3.537 3.582 0.082 3 0 "[ . 1 . 2]" 1
557 2 7 CYS H 2 11 LEU MD1 4.000 . 6.500 5.105 5.069 5.151 . 0 0 "[ . 1 . 2]" 1
558 2 7 CYS H 2 11 LEU HB3 3.000 . 4.500 4.446 4.379 4.515 0.015 20 0 "[ . 1 . 2]" 1
559 2 8 GLY H 2 8 GLY HA3 2.500 . 3.000 2.806 2.800 2.816 . 0 0 "[ . 1 . 2]" 1
560 2 8 GLY H 2 8 GLY HA2 2.500 . 3.500 2.360 2.358 2.363 . 0 0 "[ . 1 . 2]" 1
561 2 8 GLY HA3 2 9 SER H 3.000 . 4.000 2.257 2.237 2.270 . 0 0 "[ . 1 . 2]" 1
562 2 8 GLY HA2 2 9 SER H 2.500 . 2.900 3.029 3.010 3.045 0.145 20 0 "[ . 1 . 2]" 1
563 2 8 GLY HA3 2 10 ASP H 3.000 . 4.000 3.338 3.299 3.366 . 0 0 "[ . 1 . 2]" 1
564 2 8 GLY HA2 2 10 ASP H 3.000 . 4.500 4.514 4.475 4.533 0.033 1 0 "[ . 1 . 2]" 1
565 2 9 SER H 2 9 SER HB3 3.000 . 4.000 3.635 3.623 3.642 . 0 0 "[ . 1 . 2]" 1
566 2 9 SER H 2 9 SER HB2 2.500 . 3.300 2.772 2.754 2.789 . 0 0 "[ . 1 . 2]" 1
567 2 9 SER HA 2 10 ASP H 3.000 . 4.000 3.462 3.447 3.477 . 0 0 "[ . 1 . 2]" 1
568 2 9 SER HB3 2 10 ASP H 4.000 . 5.000 4.253 4.218 4.271 . 0 0 "[ . 1 . 2]" 1
569 2 9 SER H 2 10 ASP H 3.000 . 4.000 2.487 2.464 2.541 . 0 0 "[ . 1 . 2]" 1
570 2 9 SER HB2 2 10 ASP H 4.000 . 5.000 3.167 3.117 3.198 . 0 0 "[ . 1 . 2]" 1
571 2 9 SER HA 2 12 VAL HB 2.500 . 3.300 2.472 2.358 2.678 . 0 0 "[ . 1 . 2]" 1
572 2 9 SER HA 2 12 VAL MG1 4.000 . 5.000 3.938 3.842 4.133 . 0 0 "[ . 1 . 2]" 1
573 2 9 SER HA 2 12 VAL MG2 3.000 . 3.800 2.910 2.806 2.975 . 0 0 "[ . 1 . 2]" 1
574 2 9 SER HA 2 12 VAL H 3.000 . 3.500 3.153 3.034 3.207 . 0 0 "[ . 1 . 2]" 1
575 2 9 SER HB3 2 12 VAL MG2 4.000 . 5.000 4.121 4.089 4.149 . 0 0 "[ . 1 . 2]" 1
576 2 9 SER HB3 2 12 VAL MG1 4.000 . 5.200 3.846 3.761 4.035 . 0 0 "[ . 1 . 2]" 1
577 2 10 ASP H 2 10 ASP HA 3.000 . 3.800 2.799 2.795 2.804 . 0 0 "[ . 1 . 2]" 1
578 2 10 ASP HA 2 10 ASP HB3 3.000 . 4.000 2.422 2.413 2.433 . 0 0 "[ . 1 . 2]" 1
579 2 10 ASP HA 2 10 ASP HB2 2.500 . 3.300 3.036 3.034 3.038 . 0 0 "[ . 1 . 2]" 1
580 2 10 ASP H 2 10 ASP HB3 4.000 . 5.000 3.630 3.623 3.639 . 0 0 "[ . 1 . 2]" 1
581 2 10 ASP H 2 10 ASP HB2 4.000 2.800 4.800 2.765 2.743 2.785 0.057 5 0 "[ . 1 . 2]" 1
582 2 10 ASP HB3 2 11 LEU HA 4.000 . 5.000 4.540 4.510 4.572 . 0 0 "[ . 1 . 2]" 1
583 2 10 ASP H 2 11 LEU HA 4.000 . 6.500 5.572 5.507 5.604 . 0 0 "[ . 1 . 2]" 1
584 2 10 ASP HA 2 11 LEU H 3.000 . 4.000 3.556 3.537 3.561 . 0 0 "[ . 1 . 2]" 1
585 2 10 ASP HB3 2 11 LEU H 4.000 2.800 5.000 3.417 3.330 3.542 . 0 0 "[ . 1 . 2]" 1
586 2 10 ASP H 2 11 LEU H 3.000 . 4.000 2.984 2.873 3.029 . 0 0 "[ . 1 . 2]" 1
587 2 10 ASP H 2 12 VAL H 4.000 . 4.400 4.417 4.386 4.441 0.041 5 0 "[ . 1 . 2]" 1
588 2 10 ASP HA 2 13 GLU H 3.000 . 4.000 3.766 3.500 3.926 . 0 0 "[ . 1 . 2]" 1
589 2 10 ASP HA 2 14 ALA H 4.000 . 6.000 4.290 4.209 4.399 . 0 0 "[ . 1 . 2]" 1
590 2 11 LEU HA 2 11 LEU HG 3.000 . 3.800 3.292 3.250 3.315 . 0 0 "[ . 1 . 2]" 1
591 2 11 LEU HA 2 11 LEU MD2 3.000 . 4.500 3.787 3.757 3.817 . 0 0 "[ . 1 . 2]" 1
592 2 11 LEU HA 2 11 LEU MD1 3.000 . 3.500 2.123 2.096 2.154 . 0 0 "[ . 1 . 2]" 1
593 2 11 LEU HB3 2 11 LEU MD1 3.000 . 4.000 3.199 3.196 3.208 . 0 0 "[ . 1 . 2]" 1
594 2 11 LEU HB3 2 11 LEU MD2 2.500 . 3.000 2.359 2.316 2.392 . 0 0 "[ . 1 . 2]" 1
595 2 11 LEU HB2 2 11 LEU MD1 2.500 . 3.500 2.364 2.333 2.390 . 0 0 "[ . 1 . 2]" 1
596 2 11 LEU HB2 2 11 LEU MD2 3.000 . 4.000 2.288 2.237 2.342 . 0 0 "[ . 1 . 2]" 1
597 2 11 LEU H 2 11 LEU HB2 2.500 . 3.300 2.579 2.559 2.610 . 0 0 "[ . 1 . 2]" 1
598 2 11 LEU H 2 11 LEU HB3 2.500 . 3.300 2.409 2.345 2.436 . 0 0 "[ . 1 . 2]" 1
599 2 11 LEU H 2 11 LEU MD1 4.000 . 5.200 4.061 4.040 4.079 . 0 0 "[ . 1 . 2]" 1
600 2 11 LEU HB3 2 12 VAL MG2 4.000 . 4.500 3.466 3.392 3.493 . 0 0 "[ . 1 . 2]" 1
601 2 11 LEU HG 2 12 VAL H 4.000 . 5.000 3.063 2.998 3.099 . 0 0 "[ . 1 . 2]" 1
602 2 11 LEU HB3 2 12 VAL H 4.000 . 5.000 2.284 2.251 2.352 . 0 0 "[ . 1 . 2]" 1
603 2 11 LEU HB2 2 12 VAL H 4.000 . 6.500 3.755 3.731 3.805 . 0 0 "[ . 1 . 2]" 1
604 2 11 LEU HA 2 12 VAL H 3.000 . 4.000 3.590 3.587 3.597 . 0 0 "[ . 1 . 2]" 1
605 2 11 LEU H 2 12 VAL H 2.500 . 3.300 2.969 2.873 3.018 . 0 0 "[ . 1 . 2]" 1
606 2 11 LEU MD1 2 12 VAL H 4.000 . 5.000 4.023 3.973 4.083 . 0 0 "[ . 1 . 2]" 1
607 2 11 LEU MD2 2 12 VAL H 4.000 . 5.000 3.923 3.844 3.996 . 0 0 "[ . 1 . 2]" 1
608 2 11 LEU HA 2 14 ALA MB 3.000 . 4.000 2.871 2.801 2.930 . 0 0 "[ . 1 . 2]" 1
609 2 11 LEU HA 2 14 ALA H 3.000 . 4.000 3.613 3.524 3.662 . 0 0 "[ . 1 . 2]" 1
610 2 11 LEU MD1 2 15 LEU QD 4.000 . 5.000 3.027 2.903 3.125 . 0 0 "[ . 1 . 2]" 1
611 2 11 LEU HG 2 15 LEU QD 3.000 . 4.500 2.993 2.860 3.167 . 0 0 "[ . 1 . 2]" 1
612 2 11 LEU MD2 2 15 LEU QD 4.000 . 6.000 3.588 3.512 3.678 . 0 0 "[ . 1 . 2]" 1
613 2 11 LEU MD1 2 15 LEU H 4.000 . 5.000 3.650 3.534 3.812 . 0 0 "[ . 1 . 2]" 1
614 2 11 LEU MD2 2 26 TYR HD1 3.000 . 4.500 3.618 3.577 3.663 . 0 0 "[ . 1 . 2]" 1
615 2 11 LEU MD2 2 26 TYR HE1 3.000 . 3.500 2.053 2.038 2.062 . 0 0 "[ . 1 . 2]" 1
616 2 11 LEU HG 2 26 TYR HE1 3.000 . 3.500 3.194 3.000 3.311 . 0 0 "[ . 1 . 2]" 1
617 2 11 LEU HB3 2 26 TYR HE1 4.000 . 5.000 4.247 4.068 4.377 . 0 0 "[ . 1 . 2]" 1
618 2 12 VAL HA 2 12 VAL MG1 2.500 . 3.300 2.463 2.400 2.489 . 0 0 "[ . 1 . 2]" 1
619 2 12 VAL HA 2 12 VAL MG2 2.500 . 3.300 2.268 2.233 2.316 . 0 0 "[ . 1 . 2]" 1
620 2 12 VAL HA 2 12 VAL HB 3.000 . 4.000 3.026 3.024 3.032 . 0 0 "[ . 1 . 2]" 1
621 2 12 VAL H 2 12 VAL MG1 3.000 . 4.400 3.772 3.764 3.783 . 0 0 "[ . 1 . 2]" 1
622 2 12 VAL H 2 12 VAL MG2 4.000 . 5.000 2.264 2.180 2.299 . 0 0 "[ . 1 . 2]" 1
623 2 12 VAL H 2 12 VAL HB 2.500 . 3.300 2.426 2.400 2.473 . 0 0 "[ . 1 . 2]" 1
624 2 12 VAL H 2 12 VAL HA 2.500 . 3.300 2.808 2.789 2.829 . 0 0 "[ . 1 . 2]" 1
625 2 12 VAL MG1 2 13 GLU QB 4.000 . 5.600 4.065 3.985 4.122 . 0 0 "[ . 1 . 2]" 1
626 2 12 VAL MG1 2 13 GLU H 4.000 . 6.000 2.702 2.631 3.132 . 0 0 "[ . 1 . 2]" 1
627 2 12 VAL MG2 2 13 GLU H 4.000 . 5.000 3.759 3.727 3.829 . 0 0 "[ . 1 . 2]" 1
628 2 12 VAL HA 2 13 GLU H 3.000 . 4.000 3.548 3.542 3.553 . 0 0 "[ . 1 . 2]" 1
629 2 12 VAL HB 2 13 GLU H 3.000 . 4.000 2.202 2.152 2.432 . 0 0 "[ . 1 . 2]" 1
630 2 12 VAL H 2 13 GLU H 3.000 . 4.000 2.945 2.776 3.013 . 0 0 "[ . 1 . 2]" 1
631 2 12 VAL HA 2 14 ALA H 4.000 . 5.000 4.207 4.144 4.276 . 0 0 "[ . 1 . 2]" 1
632 2 12 VAL HA 2 15 LEU QD 3.000 . 5.000 2.353 2.299 2.583 . 0 0 "[ . 1 . 2]" 1
633 2 12 VAL HA 2 15 LEU HB3 4.000 . 5.000 4.577 4.469 4.795 . 0 0 "[ . 1 . 2]" 1
634 2 12 VAL HA 2 15 LEU HB2 2.500 . 3.300 2.908 2.805 3.110 . 0 0 "[ . 1 . 2]" 1
635 2 12 VAL HA 2 15 LEU HG 4.000 . 5.000 3.974 3.785 4.125 . 0 0 "[ . 1 . 2]" 1
636 2 12 VAL MG2 2 15 LEU QD 4.000 . 6.000 3.302 3.229 3.528 . 0 0 "[ . 1 . 2]" 1
637 2 12 VAL HA 2 15 LEU H 3.000 . 4.000 3.426 3.349 3.513 . 0 0 "[ . 1 . 2]" 1
638 2 12 VAL MG1 2 16 TYR HD1 4.000 . 5.500 3.649 3.434 3.987 . 0 0 "[ . 1 . 2]" 1
639 2 12 VAL MG1 2 16 TYR HB3 4.000 . 4.800 3.834 3.755 3.861 . 0 0 "[ . 1 . 2]" 1
640 2 12 VAL MG1 2 16 TYR HB2 3.000 . 4.000 2.762 2.710 2.835 . 0 0 "[ . 1 . 2]" 1
641 2 12 VAL MG1 2 16 TYR H 4.000 . 4.500 3.312 3.250 3.382 . 0 0 "[ . 1 . 2]" 1
642 2 12 VAL HA 2 16 TYR H 3.000 . 4.000 3.887 3.801 3.971 . 0 0 "[ . 1 . 2]" 1
643 2 12 VAL MG2 2 24 TYR HE1 4.000 . 5.000 2.986 2.895 3.100 . 0 0 "[ . 1 . 2]" 1
644 2 12 VAL MG1 2 24 TYR HE1 3.000 . 4.000 2.789 2.631 2.914 . 0 0 "[ . 1 . 2]" 1
645 2 12 VAL HA 2 24 TYR HE1 3.000 . 4.000 3.706 3.479 3.842 . 0 0 "[ . 1 . 2]" 1
646 2 12 VAL MG1 2 24 TYR HD1 4.000 . 5.800 4.681 4.644 4.715 . 0 0 "[ . 1 . 2]" 1
647 2 12 VAL MG2 2 26 TYR HE1 4.000 2.800 5.000 3.943 3.832 4.074 . 0 0 "[ . 1 . 2]" 1
648 2 12 VAL HA 2 26 TYR HE1 4.000 . 5.300 5.170 4.980 5.276 . 0 0 "[ . 1 . 2]" 1
649 2 12 VAL MG2 2 26 TYR HD1 4.000 . 4.600 3.720 3.677 3.785 . 0 0 "[ . 1 . 2]" 1
650 2 13 GLU HA 2 13 GLU HG2 3.000 . 4.000 2.510 2.334 4.159 0.159 3 0 "[ . 1 . 2]" 1
651 2 13 GLU HA 2 13 GLU HG3 2.500 . 3.500 2.821 2.382 3.678 0.178 3 0 "[ . 1 . 2]" 1
652 2 13 GLU H 2 13 GLU HB3 2.500 . 3.400 3.417 2.016 3.559 0.159 10 0 "[ . 1 . 2]" 1
653 2 13 GLU H 2 13 GLU HB2 3.000 . 4.000 2.264 2.083 3.231 . 0 0 "[ . 1 . 2]" 1
654 2 13 GLU H 2 13 GLU HG3 3.000 . 3.800 3.011 2.481 3.566 . 0 0 "[ . 1 . 2]" 1
655 2 13 GLU HB3 2 14 ALA MB 4.000 . 5.500 4.439 4.193 4.667 . 0 0 "[ . 1 . 2]" 1
656 2 13 GLU HA 2 14 ALA H 3.000 . 4.000 3.543 3.505 3.554 . 0 0 "[ . 1 . 2]" 1
657 2 13 GLU HG3 2 14 ALA H 4.000 . 5.000 4.723 2.258 5.033 0.033 15 0 "[ . 1 . 2]" 1
658 2 13 GLU HG2 2 14 ALA H 4.000 . 5.000 4.869 3.891 5.046 0.046 18 0 "[ . 1 . 2]" 1
659 2 13 GLU HB3 2 14 ALA H 3.000 . 4.000 3.185 2.945 3.354 . 0 0 "[ . 1 . 2]" 1
660 2 13 GLU HB2 2 14 ALA H 3.000 . 4.000 2.945 2.640 4.112 0.112 3 0 "[ . 1 . 2]" 1
661 2 13 GLU H 2 14 ALA MB 4.000 . 5.500 4.571 4.430 4.587 . 0 0 "[ . 1 . 2]" 1
662 2 13 GLU H 2 14 ALA H 2.500 . 3.300 2.940 2.800 2.968 . 0 0 "[ . 1 . 2]" 1
663 2 13 GLU HA 2 15 LEU H 4.000 . 5.000 4.872 4.855 4.930 . 0 0 "[ . 1 . 2]" 1
664 2 13 GLU HB3 2 15 LEU H 4.000 . 5.800 5.724 5.582 5.822 0.022 3 0 "[ . 1 . 2]" 1
665 2 13 GLU HA 2 16 TYR HD2 4.000 . 5.000 4.436 4.161 4.602 . 0 0 "[ . 1 . 2]" 1
666 2 13 GLU HB3 2 16 TYR HB2 4.000 . 6.000 5.417 5.258 5.765 . 0 0 "[ . 1 . 2]" 1
667 2 13 GLU HB2 2 16 TYR HB2 4.000 . 5.500 5.587 5.253 5.639 0.139 12 0 "[ . 1 . 2]" 1
668 2 13 GLU HA 2 16 TYR HB2 3.000 . 4.000 2.779 2.721 3.059 . 0 0 "[ . 1 . 2]" 1
669 2 13 GLU HA 2 16 TYR HB3 3.000 . 4.000 2.302 2.279 2.343 . 0 0 "[ . 1 . 2]" 1
670 2 13 GLU HA 2 16 TYR H 3.000 . 4.000 3.399 3.367 3.489 . 0 0 "[ . 1 . 2]" 1
671 2 13 GLU HB3 2 16 TYR H 4.000 2.800 6.000 5.378 5.349 5.647 . 0 0 "[ . 1 . 2]" 1
672 2 13 GLU HB2 2 16 TYR H 4.000 . 5.500 5.546 5.492 5.614 0.114 14 0 "[ . 1 . 2]" 1
673 2 14 ALA H 2 14 ALA MB 2.500 . 3.400 2.186 2.156 2.214 . 0 0 "[ . 1 . 2]" 1
674 2 14 ALA MB 2 15 LEU H 3.000 . 3.800 2.114 2.094 2.161 . 0 0 "[ . 1 . 2]" 1
675 2 14 ALA HA 2 15 LEU H 3.000 . 3.800 3.601 3.595 3.611 . 0 0 "[ . 1 . 2]" 1
676 2 14 ALA H 2 15 LEU H 2.500 . 3.300 2.944 2.919 3.020 . 0 0 "[ . 1 . 2]" 1
677 2 14 ALA HA 2 16 TYR HB2 4.000 . 6.000 6.071 6.048 6.123 0.123 3 0 "[ . 1 . 2]" 1
678 2 14 ALA HA 2 16 TYR H 4.000 . 6.000 4.508 4.366 4.568 . 0 0 "[ . 1 . 2]" 1
679 2 14 ALA HA 2 17 LEU MD2 3.000 . 3.800 3.084 3.051 3.116 . 0 0 "[ . 1 . 2]" 1
680 2 14 ALA HA 2 17 LEU HB3 2.500 . 2.700 2.711 2.538 2.746 0.046 4 0 "[ . 1 . 2]" 1
681 2 14 ALA HA 2 17 LEU HB2 3.000 . 4.000 2.529 2.477 2.586 . 0 0 "[ . 1 . 2]" 1
682 2 14 ALA HA 2 17 LEU MD1 3.000 . 5.000 4.051 4.031 4.089 . 0 0 "[ . 1 . 2]" 1
683 2 14 ALA HA 2 17 LEU H 3.000 . 3.500 3.225 3.134 3.258 . 0 0 "[ . 1 . 2]" 1
684 2 14 ALA MB 2 18 VAL MG2 2.500 . 5.200 2.980 2.896 3.036 . 0 0 "[ . 1 . 2]" 1
685 2 14 ALA MB 2 18 VAL H 3.000 . 5.000 4.060 4.005 4.139 . 0 0 "[ . 1 . 2]" 1
686 2 14 ALA HA 2 18 VAL H 3.000 . 4.000 3.641 3.513 3.752 . 0 0 "[ . 1 . 2]" 1
687 2 15 LEU HB2 2 15 LEU QD 3.000 . 3.200 2.166 2.147 2.199 . 0 0 "[ . 1 . 2]" 1
688 2 15 LEU HB3 2 15 LEU QD 3.000 . 3.200 2.108 2.088 2.137 . 0 0 "[ . 1 . 2]" 1
689 2 15 LEU HA 2 15 LEU HG 2.500 . 3.300 2.711 2.666 2.804 . 0 0 "[ . 1 . 2]" 1
690 2 15 LEU HA 2 15 LEU QD 2.500 . 3.200 2.198 2.176 2.209 . 0 0 "[ . 1 . 2]" 1
691 2 15 LEU H 2 15 LEU QD 3.000 . 3.800 3.016 2.995 3.053 . 0 0 "[ . 1 . 2]" 1
692 2 15 LEU H 2 15 LEU HG 2.500 . 3.300 2.208 2.087 2.262 . 0 0 "[ . 1 . 2]" 1
693 2 15 LEU H 2 15 LEU HB3 3.000 . 3.800 3.634 3.620 3.658 . 0 0 "[ . 1 . 2]" 1
694 2 15 LEU HA 2 16 TYR H 3.000 . 4.000 3.556 3.545 3.560 . 0 0 "[ . 1 . 2]" 1
695 2 15 LEU HB2 2 16 TYR H 2.500 . 3.000 2.427 2.369 2.531 . 0 0 "[ . 1 . 2]" 1
696 2 15 LEU HB3 2 16 TYR H 3.000 . 4.000 3.440 3.364 3.567 . 0 0 "[ . 1 . 2]" 1
697 2 15 LEU HG 2 16 TYR H 4.000 . 5.500 4.333 4.231 4.374 . 0 0 "[ . 1 . 2]" 1
698 2 15 LEU H 2 16 TYR H 3.000 . 4.000 2.821 2.781 2.848 . 0 0 "[ . 1 . 2]" 1
699 2 15 LEU HA 2 17 LEU H 3.000 . 3.700 3.731 3.716 3.760 0.060 3 0 "[ . 1 . 2]" 1
700 2 15 LEU HA 2 18 VAL HB 2.500 . 3.700 2.330 2.313 2.343 . 0 0 "[ . 1 . 2]" 1
701 2 15 LEU HA 2 18 VAL MG1 4.000 . 5.000 3.886 3.869 3.905 . 0 0 "[ . 1 . 2]" 1
702 2 15 LEU HA 2 18 VAL MG2 3.000 . 3.800 3.014 2.946 3.056 . 0 0 "[ . 1 . 2]" 1
703 2 15 LEU HA 2 18 VAL H 3.000 . 4.000 3.226 3.107 3.309 . 0 0 "[ . 1 . 2]" 1
704 2 15 LEU QD 2 18 VAL MG2 4.000 . 5.800 3.660 3.651 3.675 . 0 0 "[ . 1 . 2]" 1
705 2 15 LEU QD 2 18 VAL HB 3.000 . 4.800 3.188 3.125 3.271 . 0 0 "[ . 1 . 2]" 1
706 2 15 LEU QD 2 18 VAL MG1 4.000 . 6.000 3.623 3.558 3.700 . 0 0 "[ . 1 . 2]" 1
707 2 15 LEU HA 2 19 CYS H 3.000 . 4.000 2.782 2.706 2.910 . 0 0 "[ . 1 . 2]" 1
708 2 15 LEU HB3 2 24 TYR HB3 3.000 . 4.200 2.818 2.757 2.885 . 0 0 "[ . 1 . 2]" 1
709 2 15 LEU HB2 2 24 TYR HB2 4.000 . 5.000 4.398 4.282 4.475 . 0 0 "[ . 1 . 2]" 1
710 2 15 LEU QD 2 24 TYR HB3 4.000 . 4.500 3.008 2.877 3.132 . 0 0 "[ . 1 . 2]" 1
711 2 15 LEU QD 2 24 TYR HB2 4.000 . 4.500 2.446 2.337 2.540 . 0 0 "[ . 1 . 2]" 1
712 2 15 LEU QD 2 24 TYR HD1 3.000 . 3.500 2.232 2.197 2.240 . 0 0 "[ . 1 . 2]" 1
713 2 15 LEU QD 2 24 TYR HE1 3.000 . 4.200 3.141 2.989 3.177 . 0 0 "[ . 1 . 2]" 1
714 2 15 LEU QD 2 25 PHE H 4.000 . 5.300 3.681 3.620 3.882 . 0 0 "[ . 1 . 2]" 1
715 2 15 LEU QD 2 26 TYR HA 4.000 . 5.500 3.909 3.836 4.004 . 0 0 "[ . 1 . 2]" 1
716 2 15 LEU QD 2 26 TYR HB3 4.000 . 6.000 4.061 3.838 4.136 . 0 0 "[ . 1 . 2]" 1
717 2 15 LEU QD 2 26 TYR HB2 3.000 . 4.500 2.711 2.577 2.779 . 0 0 "[ . 1 . 2]" 1
718 2 15 LEU QD 2 26 TYR HD1 3.000 . 3.800 2.614 2.522 2.748 . 0 0 "[ . 1 . 2]" 1
719 2 15 LEU QD 2 26 TYR HE1 4.000 . 5.500 3.894 3.800 4.048 . 0 0 "[ . 1 . 2]" 1
720 2 15 LEU HG 2 26 TYR HD1 4.000 . 5.500 5.250 5.131 5.400 . 0 0 "[ . 1 . 2]" 1
721 2 16 TYR HA 2 16 TYR HB3 3.000 . 4.000 3.027 3.024 3.036 . 0 0 "[ . 1 . 2]" 1
722 2 16 TYR HA 2 16 TYR HB2 2.500 . 3.000 2.583 2.537 2.612 . 0 0 "[ . 1 . 2]" 1
723 2 16 TYR HA 2 16 TYR HD1 2.500 . 3.700 3.104 2.869 3.260 . 0 0 "[ . 1 . 2]" 1
724 2 16 TYR HA 2 16 TYR HE1 4.000 . 5.000 4.888 4.767 4.985 . 0 0 "[ . 1 . 2]" 1
725 2 16 TYR H 2 16 TYR HB3 2.500 . 3.300 2.754 2.643 2.810 . 0 0 "[ . 1 . 2]" 1
726 2 16 TYR H 2 16 TYR HB2 2.500 . 3.300 2.338 2.292 2.420 . 0 0 "[ . 1 . 2]" 1
727 2 16 TYR HB3 2 16 TYR HD2 2.500 . 3.300 2.493 2.416 2.544 . 0 0 "[ . 1 . 2]" 1
728 2 16 TYR HB3 2 16 TYR HE2 4.000 . 5.000 4.736 4.695 4.764 . 0 0 "[ . 1 . 2]" 1
729 2 16 TYR HB2 2 16 TYR HD1 2.500 . 3.300 2.418 2.381 2.487 . 0 0 "[ . 1 . 2]" 1
730 2 16 TYR HB2 2 16 TYR HE1 4.000 . 5.000 4.699 4.681 4.735 . 0 0 "[ . 1 . 2]" 1
731 2 16 TYR H 2 16 TYR HD1 4.000 . 4.500 4.422 4.347 4.522 0.022 3 0 "[ . 1 . 2]" 1
732 2 16 TYR HD2 2 17 LEU HA 3.000 . 4.000 3.647 3.468 3.740 . 0 0 "[ . 1 . 2]" 1
733 2 16 TYR HB3 2 17 LEU H 2.500 . 3.200 2.937 2.900 2.994 . 0 0 "[ . 1 . 2]" 1
734 2 16 TYR HB2 2 17 LEU H 3.000 . 4.000 3.876 3.849 3.941 . 0 0 "[ . 1 . 2]" 1
735 2 16 TYR HA 2 17 LEU H 3.000 . 3.500 3.461 3.456 3.467 . 0 0 "[ . 1 . 2]" 1
736 2 16 TYR H 2 17 LEU H 2.500 . 2.900 2.602 2.528 2.630 . 0 0 "[ . 1 . 2]" 1
737 2 16 TYR HA 2 19 CYS H 3.000 . 4.300 4.324 4.292 4.345 0.045 12 0 "[ . 1 . 2]" 1
738 2 16 TYR HA 2 20 GLY H 3.000 . 3.500 3.453 3.309 3.501 0.001 18 0 "[ . 1 . 2]" 1
739 2 16 TYR HB2 2 24 TYR HE2 3.000 . 4.000 3.436 3.315 3.545 . 0 0 "[ . 1 . 2]" 1
740 2 16 TYR HA 2 24 TYR HD2 3.000 . 4.000 3.462 3.294 3.574 . 0 0 "[ . 1 . 2]" 1
741 2 16 TYR HA 2 24 TYR HE2 3.000 . 3.500 2.599 2.399 2.790 . 0 0 "[ . 1 . 2]" 1
742 2 17 LEU HA 2 17 LEU MD2 3.000 . 5.000 3.786 3.780 3.801 . 0 0 "[ . 1 . 2]" 1
743 2 17 LEU HB3 2 17 LEU MD2 2.500 . 3.200 2.214 2.196 2.232 . 0 0 "[ . 1 . 2]" 1
744 2 17 LEU HB2 2 17 LEU MD2 2.500 . 3.200 2.481 2.437 2.538 . 0 0 "[ . 1 . 2]" 1
745 2 17 LEU HB3 2 17 LEU MD1 2.500 . 3.500 3.165 3.147 3.178 . 0 0 "[ . 1 . 2]" 1
746 2 17 LEU HB2 2 17 LEU MD1 2.500 . 3.200 2.206 2.196 2.257 . 0 0 "[ . 1 . 2]" 1
747 2 17 LEU HA 2 17 LEU HG 3.000 . 3.300 2.542 2.518 2.573 . 0 0 "[ . 1 . 2]" 1
748 2 17 LEU HA 2 17 LEU MD1 2.500 . 3.200 2.232 2.204 2.263 . 0 0 "[ . 1 . 2]" 1
749 2 17 LEU H 2 17 LEU HB3 2.500 . 2.900 2.768 2.673 2.805 . 0 0 "[ . 1 . 2]" 1
750 2 17 LEU H 2 17 LEU HG 3.000 . 4.500 4.499 4.479 4.513 0.013 7 0 "[ . 1 . 2]" 1
751 2 17 LEU H 2 17 LEU HB2 2.500 . 3.200 2.314 2.285 2.398 . 0 0 "[ . 1 . 2]" 1
752 2 17 LEU H 2 17 LEU MD1 3.000 . 5.000 3.843 3.785 3.961 . 0 0 "[ . 1 . 2]" 1
753 2 17 LEU H 2 17 LEU MD2 3.000 . 5.000 4.278 4.265 4.293 . 0 0 "[ . 1 . 2]" 1
754 2 17 LEU HB3 2 18 VAL MG2 3.000 . 4.500 2.818 2.781 2.893 . 0 0 "[ . 1 . 2]" 1
755 2 17 LEU HA 2 18 VAL H 4.000 . 5.000 3.559 3.553 3.564 . 0 0 "[ . 1 . 2]" 1
756 2 17 LEU MD2 2 18 VAL H 4.000 . 6.000 3.760 3.577 3.915 . 0 0 "[ . 1 . 2]" 1
757 2 17 LEU HB3 2 18 VAL H 3.000 . 4.000 2.019 1.961 2.182 . 0 0 "[ . 1 . 2]" 1
758 2 17 LEU HB2 2 18 VAL H 3.000 . 4.000 3.255 3.228 3.333 . 0 0 "[ . 1 . 2]" 1
759 2 17 LEU HG 2 18 VAL H 4.000 . 5.000 3.978 3.823 4.108 . 0 0 "[ . 1 . 2]" 1
760 2 17 LEU H 2 18 VAL H 3.000 . 4.000 2.585 2.481 2.604 . 0 0 "[ . 1 . 2]" 1
761 2 17 LEU HB2 2 19 CYS H 4.000 . 6.000 5.682 5.634 5.823 . 0 0 "[ . 1 . 2]" 1
762 2 17 LEU HA 2 20 GLY H 4.000 . 5.000 3.688 3.633 3.859 . 0 0 "[ . 1 . 2]" 1
763 2 18 VAL HA 2 18 VAL MG1 2.500 . 3.000 2.400 2.384 2.421 . 0 0 "[ . 1 . 2]" 1
764 2 18 VAL HA 2 18 VAL MG2 2.500 . 3.000 2.366 2.334 2.382 . 0 0 "[ . 1 . 2]" 1
765 2 18 VAL H 2 18 VAL HA 2.500 . 2.900 2.802 2.786 2.836 . 0 0 "[ . 1 . 2]" 1
766 2 18 VAL H 2 18 VAL HB 2.500 . 2.800 2.613 2.561 2.630 . 0 0 "[ . 1 . 2]" 1
767 2 18 VAL H 2 18 VAL MG2 2.500 . 3.000 1.886 1.852 1.950 . 0 0 "[ . 1 . 2]" 1
768 2 18 VAL H 2 18 VAL MG1 3.000 . 4.500 3.736 3.730 3.744 . 0 0 "[ . 1 . 2]" 1
769 2 18 VAL HA 2 19 CYS H 3.000 . 3.500 3.561 3.556 3.569 0.069 14 0 "[ . 1 . 2]" 1
770 2 18 VAL HB 2 19 CYS H 2.500 . 3.000 2.147 2.075 2.214 . 0 0 "[ . 1 . 2]" 1
771 2 18 VAL MG1 2 19 CYS HA 4.000 . 5.000 3.471 3.366 3.516 . 0 0 "[ . 1 . 2]" 1
772 2 18 VAL MG1 2 19 CYS H 3.000 . 4.000 3.222 3.125 3.274 . 0 0 "[ . 1 . 2]" 1
773 2 18 VAL MG2 2 19 CYS H 4.000 . 5.000 3.574 3.538 3.648 . 0 0 "[ . 1 . 2]" 1
774 2 18 VAL H 2 19 CYS H 3.000 . 4.000 2.939 2.877 2.978 . 0 0 "[ . 1 . 2]" 1
775 2 18 VAL HA 2 20 GLY H 4.000 . 5.000 4.485 4.400 4.577 . 0 0 "[ . 1 . 2]" 1
776 2 18 VAL HB 2 20 GLY H 4.000 . 5.500 4.564 4.511 4.619 . 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 120
_Distance_constraint_stats_list.Viol_count 377
_Distance_constraint_stats_list.Viol_total 715.535
_Distance_constraint_stats_list.Viol_max 0.296
_Distance_constraint_stats_list.Viol_rms 0.0447
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.0949
_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
2 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 GLY 0.216 0.059 17 0 "[ . 1 . 2]"
2 21 GLU 3.406 0.181 17 0 "[ . 1 . 2]"
2 22 ARG 7.710 0.271 17 0 "[ . 1 . 2]"
2 23 GLY 4.346 0.252 14 0 "[ . 1 . 2]"
2 24 TYR 11.310 0.205 2 0 "[ . 1 . 2]"
2 25 PHE 8.081 0.296 14 0 "[ . 1 . 2]"
2 26 TYR 5.603 0.291 17 0 "[ . 1 . 2]"
2 27 THR 3.212 0.245 4 0 "[ . 1 . 2]"
2 28 LYS 5.268 0.219 4 0 "[ . 1 . 2]"
2 29 PRO 6.772 0.245 4 0 "[ . 1 . 2]"
2 30 THR 0.080 0.080 17 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 2 19 CYS HA 2 19 CYS HB3 2.500 . 3.100 2.995 2.986 3.002 . 0 0 "[ . 1 . 2]" 2
2 2 19 CYS HA 2 19 CYS HB2 2.500 . 2.900 2.670 2.649 2.692 . 0 0 "[ . 1 . 2]" 2
3 2 19 CYS H 2 19 CYS HB2 2.500 . 3.300 2.212 2.186 2.239 . 0 0 "[ . 1 . 2]" 2
4 2 19 CYS H 2 19 CYS HB3 3.000 . 4.000 2.889 2.854 2.927 . 0 0 "[ . 1 . 2]" 2
5 2 19 CYS HB2 2 20 GLY H 3.000 . 4.000 3.751 3.705 3.787 . 0 0 "[ . 1 . 2]" 2
6 2 19 CYS HB3 2 20 GLY H 2.500 . 3.000 2.957 2.924 2.997 . 0 0 "[ . 1 . 2]" 2
7 2 19 CYS H 2 20 GLY H 3.000 . 4.000 2.613 2.580 2.640 . 0 0 "[ . 1 . 2]" 2
8 2 19 CYS H 2 20 GLY HA3 4.000 . 5.500 5.149 5.113 5.189 . 0 0 "[ . 1 . 2]" 2
9 2 19 CYS HA 2 20 GLY H 3.000 . 4.000 3.521 3.507 3.531 . 0 0 "[ . 1 . 2]" 2
10 2 19 CYS HB3 2 24 TYR HD2 3.000 . 3.500 2.340 2.308 2.387 . 0 0 "[ . 1 . 2]" 2
11 2 19 CYS HB2 2 24 TYR HD2 3.000 . 4.000 3.293 3.096 3.360 . 0 0 "[ . 1 . 2]" 2
12 2 19 CYS HB2 2 24 TYR HB2 4.000 . 5.000 3.886 3.796 4.029 . 0 0 "[ . 1 . 2]" 2
13 2 19 CYS HB3 2 24 TYR HB3 3.000 . 4.000 2.921 2.806 3.133 . 0 0 "[ . 1 . 2]" 2
14 2 19 CYS HB2 2 24 TYR HB3 2.500 . 3.000 2.339 2.312 2.420 . 0 0 "[ . 1 . 2]" 2
15 2 20 GLY H 2 21 GLU H 4.000 . 5.000 4.547 4.451 4.625 . 0 0 "[ . 1 . 2]" 2
16 2 20 GLY HA3 2 21 GLU H 3.000 . 3.500 2.192 2.185 2.208 . 0 0 "[ . 1 . 2]" 2
17 2 20 GLY HA2 2 21 GLU H 3.000 . 3.300 3.269 3.171 3.359 0.059 17 0 "[ . 1 . 2]" 2
18 2 20 GLY H 2 24 TYR HD2 4.000 . 5.000 4.812 4.648 4.927 . 0 0 "[ . 1 . 2]" 2
19 2 21 GLU HA 2 21 GLU HB3 2.500 . 3.100 2.541 2.360 3.030 . 0 0 "[ . 1 . 2]" 2
20 2 21 GLU HA 2 21 GLU HB2 2.500 . 2.900 2.755 2.414 3.020 0.120 6 0 "[ . 1 . 2]" 2
21 2 21 GLU HA 2 21 GLU QG 3.000 . 3.800 2.828 2.285 3.438 . 0 0 "[ . 1 . 2]" 2
22 2 21 GLU H 2 21 GLU HB2 3.000 . 3.800 2.908 2.371 3.648 . 0 0 "[ . 1 . 2]" 2
23 2 21 GLU H 2 21 GLU HB3 3.000 . 3.800 3.161 2.377 3.652 . 0 0 "[ . 1 . 2]" 2
24 2 21 GLU H 2 21 GLU QG 3.000 . 4.200 2.469 1.779 4.048 0.021 16 0 "[ . 1 . 2]" 2
25 2 21 GLU HA 2 22 ARG H 2.500 . 3.300 3.401 3.344 3.481 0.181 17 0 "[ . 1 . 2]" 2
26 2 21 GLU H 2 22 ARG H 3.000 . 4.000 2.478 2.420 2.539 . 0 0 "[ . 1 . 2]" 2
27 2 21 GLU QG 2 22 ARG H 4.000 . 5.000 3.662 2.556 4.394 . 0 0 "[ . 1 . 2]" 2
28 2 21 GLU HB2 2 22 ARG H 4.000 . 5.000 3.729 3.198 4.327 . 0 0 "[ . 1 . 2]" 2
29 2 21 GLU HB3 2 22 ARG H 4.000 . 5.000 4.049 2.985 4.436 . 0 0 "[ . 1 . 2]" 2
30 2 22 ARG HB2 2 22 ARG HD3 2.500 . 3.500 3.309 3.198 3.456 . 0 0 "[ . 1 . 2]" 2
31 2 22 ARG HA 2 22 ARG QG 2.500 . 3.200 2.337 2.227 2.465 . 0 0 "[ . 1 . 2]" 2
32 2 22 ARG HB3 2 22 ARG HD3 2.500 . 3.300 2.723 2.659 2.852 . 0 0 "[ . 1 . 2]" 2
33 2 22 ARG HB2 2 22 ARG HD2 2.500 . 3.500 2.359 2.307 2.439 . 0 0 "[ . 1 . 2]" 2
34 2 22 ARG HB3 2 22 ARG HE 3.000 . 4.500 4.553 4.523 4.692 0.192 17 0 "[ . 1 . 2]" 2
35 2 22 ARG HB2 2 22 ARG HE 2.500 . 4.300 4.245 4.121 4.571 0.271 17 0 "[ . 1 . 2]" 2
36 2 22 ARG HE 2 22 ARG HG3 2.500 . 3.500 2.342 2.242 2.944 . 0 0 "[ . 1 . 2]" 2
37 2 22 ARG HE 2 22 ARG HG2 2.500 . 3.300 2.865 2.745 3.157 . 0 0 "[ . 1 . 2]" 2
38 2 22 ARG HA 2 23 GLY H 2.500 . 3.300 3.502 3.427 3.552 0.252 14 0 "[ . 1 . 2]" 2
39 2 22 ARG H 2 23 GLY HA3 4.000 . 5.500 5.348 5.290 5.412 . 0 0 "[ . 1 . 2]" 2
40 2 22 ARG H 2 23 GLY HA2 4.000 . 5.500 5.051 4.969 5.139 . 0 0 "[ . 1 . 2]" 2
41 2 22 ARG HB3 2 23 GLY H 3.000 . 4.500 3.670 3.128 3.965 . 0 0 "[ . 1 . 2]" 2
42 2 22 ARG HB2 2 23 GLY H 3.000 . 4.500 2.797 2.453 3.220 . 0 0 "[ . 1 . 2]" 2
43 2 22 ARG QG 2 23 GLY H 4.000 . 5.500 4.165 3.884 4.420 . 0 0 "[ . 1 . 2]" 2
44 2 22 ARG HB3 2 23 GLY HA3 4.000 . 5.500 4.887 4.601 5.031 . 0 0 "[ . 1 . 2]" 2
45 2 22 ARG HB3 2 23 GLY HA2 4.000 . 5.500 5.442 5.063 5.554 0.054 2 0 "[ . 1 . 2]" 2
46 2 22 ARG HB2 2 23 GLY HA3 4.000 . 5.500 4.990 4.700 5.304 . 0 0 "[ . 1 . 2]" 2
47 2 22 ARG HB2 2 23 GLY HA2 4.000 . 5.500 4.966 4.718 5.231 . 0 0 "[ . 1 . 2]" 2
48 2 23 GLY H 2 23 GLY HA3 3.000 . 3.400 2.958 2.888 2.994 . 0 0 "[ . 1 . 2]" 2
49 2 23 GLY H 2 23 GLY HA2 3.000 . 3.400 2.404 2.354 2.448 . 0 0 "[ . 1 . 2]" 2
50 2 23 GLY HA2 2 24 TYR H 3.000 . 3.400 2.200 2.175 2.225 . 0 0 "[ . 1 . 2]" 2
51 2 23 GLY HA3 2 24 TYR H 3.000 . 3.400 3.216 3.191 3.247 . 0 0 "[ . 1 . 2]" 2
52 2 23 GLY H 2 24 TYR H 3.000 . 4.000 3.910 3.844 4.024 0.024 11 0 "[ . 1 . 2]" 2
53 2 23 GLY HA2 2 24 TYR HD2 3.000 . 5.000 3.092 3.032 3.321 . 0 0 "[ . 1 . 2]" 2
54 2 24 TYR HA 2 24 TYR HB3 2.500 . 2.900 2.475 2.441 2.510 . 0 0 "[ . 1 . 2]" 2
55 2 24 TYR HA 2 24 TYR HB2 2.500 . 2.900 2.477 2.449 2.490 . 0 0 "[ . 1 . 2]" 2
56 2 24 TYR H 2 24 TYR HA 2.500 . 3.000 2.996 2.993 3.000 . 0 0 "[ . 1 . 2]" 2
57 2 24 TYR H 2 24 TYR HD2 2.500 . 3.300 2.068 2.017 2.260 . 0 0 "[ . 1 . 2]" 2
58 2 24 TYR H 2 24 TYR HB2 3.000 . 3.800 3.782 3.757 3.842 0.042 1 0 "[ . 1 . 2]" 2
59 2 24 TYR H 2 24 TYR HB3 2.500 . 3.300 3.127 3.078 3.167 . 0 0 "[ . 1 . 2]" 2
60 2 24 TYR HB2 2 24 TYR HD2 2.500 . 3.500 3.701 3.689 3.705 0.205 2 0 "[ . 1 . 2]" 2
61 2 24 TYR HB3 2 24 TYR HD1 2.500 . 3.500 3.599 3.587 3.619 0.119 1 0 "[ . 1 . 2]" 2
62 2 24 TYR H 2 24 TYR HD1 4.000 . 5.000 4.414 4.346 4.505 . 0 0 "[ . 1 . 2]" 2
63 2 24 TYR HD1 2 25 PHE HA 3.000 . 4.000 3.936 3.812 4.014 0.014 20 0 "[ . 1 . 2]" 2
64 2 24 TYR HB2 2 25 PHE H 3.000 . 3.300 2.228 2.138 2.527 . 0 0 "[ . 1 . 2]" 2
65 2 24 TYR HB3 2 25 PHE H 3.000 . 4.000 3.663 3.571 3.879 . 0 0 "[ . 1 . 2]" 2
66 2 24 TYR HA 2 25 PHE H 3.000 . 4.000 2.535 2.465 2.556 . 0 0 "[ . 1 . 2]" 2
67 2 24 TYR H 2 25 PHE H 3.000 . 4.300 4.458 4.450 4.479 0.179 14 0 "[ . 1 . 2]" 2
68 2 24 TYR HD1 2 26 TYR HA 3.000 . 4.000 4.100 4.030 4.144 0.144 1 0 "[ . 1 . 2]" 2
69 2 24 TYR HE1 2 26 TYR HA 4.000 . 5.200 4.755 4.675 4.813 . 0 0 "[ . 1 . 2]" 2
70 2 25 PHE HA 2 25 PHE HB3 2.500 . 2.900 2.520 2.263 3.011 0.111 4 0 "[ . 1 . 2]" 2
71 2 25 PHE HA 2 25 PHE HB2 2.500 . 3.300 2.783 2.288 3.023 . 0 0 "[ . 1 . 2]" 2
72 2 25 PHE H 2 25 PHE HA 2.500 . 3.000 3.005 2.994 3.009 0.009 16 0 "[ . 1 . 2]" 2
73 2 25 PHE H 2 25 PHE HB2 3.000 . 4.000 3.104 2.607 3.829 . 0 0 "[ . 1 . 2]" 2
74 2 25 PHE H 2 25 PHE HB3 3.000 . 3.800 3.445 2.453 3.854 0.054 15 0 "[ . 1 . 2]" 2
75 2 25 PHE H 2 25 PHE HD1 3.000 . 4.000 3.368 2.323 4.296 0.296 14 0 "[ . 1 . 2]" 2
76 2 25 PHE HA 2 25 PHE HD2 3.000 . 3.800 2.974 2.342 3.849 0.049 14 0 "[ . 1 . 2]" 2
77 2 25 PHE HB3 2 25 PHE HD2 3.000 . 3.800 3.048 2.362 3.746 . 0 0 "[ . 1 . 2]" 2
78 2 25 PHE HB2 2 25 PHE HD1 3.000 . 3.800 2.849 2.344 3.627 . 0 0 "[ . 1 . 2]" 2
79 2 25 PHE HA 2 26 TYR H 2.500 . 2.800 2.144 2.110 2.167 . 0 0 "[ . 1 . 2]" 2
80 2 25 PHE HB3 2 26 TYR H 3.000 . 4.500 3.902 3.428 4.591 0.091 19 0 "[ . 1 . 2]" 2
81 2 25 PHE HB2 2 26 TYR H 3.000 . 4.000 4.099 3.788 4.291 0.291 17 0 "[ . 1 . 2]" 2
82 2 26 TYR HA 2 26 TYR HB3 2.500 . 3.300 3.035 3.032 3.037 . 0 0 "[ . 1 . 2]" 2
83 2 26 TYR HA 2 26 TYR HB2 2.500 . 2.900 2.489 2.468 2.504 . 0 0 "[ . 1 . 2]" 2
84 2 26 TYR H 2 26 TYR HA 2.500 . 3.000 3.002 2.997 3.006 0.006 14 0 "[ . 1 . 2]" 2
85 2 26 TYR H 2 26 TYR HB3 2.500 . 2.900 2.709 2.600 2.749 . 0 0 "[ . 1 . 2]" 2
86 2 26 TYR H 2 26 TYR HB2 2.500 . 3.300 3.132 3.043 3.169 . 0 0 "[ . 1 . 2]" 2
87 2 26 TYR HA 2 26 TYR HD1 2.500 . 2.800 2.775 2.643 2.858 0.058 14 0 "[ . 1 . 2]" 2
88 2 26 TYR HB3 2 26 TYR HD2 2.500 . 2.900 2.401 2.381 2.426 . 0 0 "[ . 1 . 2]" 2
89 2 26 TYR HB2 2 26 TYR HD1 2.500 . 2.900 2.497 2.452 2.532 . 0 0 "[ . 1 . 2]" 2
90 2 26 TYR HA 2 27 THR H 2.500 . 2.700 2.216 2.158 2.249 . 0 0 "[ . 1 . 2]" 2
91 2 26 TYR HB3 2 27 THR H 3.000 . 4.500 4.372 4.303 4.400 . 0 0 "[ . 1 . 2]" 2
92 2 26 TYR HB2 2 27 THR H 3.000 . 4.500 4.492 4.363 4.532 0.032 7 0 "[ . 1 . 2]" 2
93 2 26 TYR HD2 2 27 THR H 3.000 . 4.500 4.469 4.388 4.533 0.033 5 0 "[ . 1 . 2]" 2
94 2 26 TYR HA 2 27 THR MG 4.000 . 5.500 3.625 3.487 3.728 . 0 0 "[ . 1 . 2]" 2
95 2 26 TYR HE2 2 27 THR HA 4.000 . 6.000 4.504 4.348 4.854 . 0 0 "[ . 1 . 2]" 2
96 2 26 TYR HD2 2 27 THR HA 4.000 . 5.000 3.770 3.599 3.922 . 0 0 "[ . 1 . 2]" 2
97 2 27 THR H 2 27 THR HA 3.000 . 3.500 2.850 2.785 2.979 . 0 0 "[ . 1 . 2]" 2
98 2 27 THR H 2 27 THR MG 3.000 . 3.500 2.593 2.292 2.787 . 0 0 "[ . 1 . 2]" 2
99 2 27 THR H 2 27 THR HB 3.000 . 3.800 3.777 3.641 3.986 0.186 4 0 "[ . 1 . 2]" 2
100 2 27 THR HA 2 28 LYS H 3.000 . 4.000 2.864 2.180 3.548 . 0 0 "[ . 1 . 2]" 2
101 2 27 THR MG 2 28 LYS H 3.000 . 5.000 3.118 1.740 4.272 0.060 5 0 "[ . 1 . 2]" 2
102 2 27 THR H 2 28 LYS H 3.000 . 4.200 3.491 2.478 4.360 0.160 14 0 "[ . 1 . 2]" 2
103 2 27 THR HB 2 28 LYS H 3.000 . 4.500 3.751 2.101 4.655 0.155 17 0 "[ . 1 . 2]" 2
104 2 27 THR HA 2 29 PRO HD2 3.000 . 4.200 3.944 3.422 4.445 0.245 4 0 "[ . 1 . 2]" 2
105 2 27 THR HA 2 29 PRO HD3 3.000 . 4.000 3.241 2.701 4.192 0.192 20 0 "[ . 1 . 2]" 2
106 2 28 LYS H 2 28 LYS HB3 3.000 . 3.800 3.616 2.940 4.019 0.219 4 0 "[ . 1 . 2]" 2
107 2 28 LYS H 2 28 LYS HB2 3.000 . 3.800 3.224 2.638 3.954 0.154 8 0 "[ . 1 . 2]" 2
108 2 28 LYS H 2 28 LYS QG 4.000 . 5.000 3.201 1.998 4.233 . 0 0 "[ . 1 . 2]" 2
109 2 28 LYS HA 2 29 PRO HB2 4.000 . 5.000 4.969 4.930 5.102 0.102 20 0 "[ . 1 . 2]" 2
110 2 28 LYS HA 2 29 PRO HG2 3.000 . 4.000 4.049 3.976 4.130 0.130 9 0 "[ . 1 . 2]" 2
111 2 28 LYS HA 2 29 PRO HD2 3.000 . 4.000 2.313 2.254 2.411 . 0 0 "[ . 1 . 2]" 2
112 2 28 LYS HA 2 29 PRO HD3 3.000 . 4.300 3.616 3.487 3.740 . 0 0 "[ . 1 . 2]" 2
113 2 28 LYS HB3 2 29 PRO HD2 4.000 . 4.500 4.565 4.456 4.620 0.120 17 0 "[ . 1 . 2]" 2
114 2 28 LYS HB2 2 29 PRO HD2 4.000 . 5.000 4.539 4.454 4.633 . 0 0 "[ . 1 . 2]" 2
115 2 28 LYS QG 2 29 PRO HD2 4.000 . 5.000 4.194 4.066 4.387 . 0 0 "[ . 1 . 2]" 2
116 2 29 PRO HB3 2 29 PRO HD3 3.000 . 3.300 3.450 3.396 3.521 0.221 5 0 "[ . 1 . 2]" 2
117 2 29 PRO HB3 2 29 PRO HD2 4.000 . 5.000 4.109 4.085 4.118 . 0 0 "[ . 1 . 2]" 2
118 2 29 PRO HA 2 30 THR H 3.000 . 4.000 2.935 2.228 3.596 . 0 0 "[ . 1 . 2]" 2
119 2 30 THR H 2 30 THR HA 3.000 . 3.500 2.853 2.351 2.943 . 0 0 "[ . 1 . 2]" 2
120 2 30 THR H 2 30 THR HB 3.000 . 4.000 3.432 2.332 4.080 0.080 17 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 10
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 79.633
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0471
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0199
_Distance_constraint_stats_list.Viol_average_violations_only 0.0926
_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
2 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 ALA 3.097 0.172 13 0 "[ . 1 . 2]"
2 15 LEU 0.816 0.062 4 0 "[ . 1 . 2]"
2 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 VAL 3.097 0.172 13 0 "[ . 1 . 2]"
2 19 CYS 0.885 0.062 4 0 "[ . 1 . 2]"
2 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 ARG 0.069 0.028 20 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 2 13 GLU O 2 17 LEU H 2.500 . 2.700 1.993 1.930 2.054 . 0 0 "[ . 1 . 2]" 3
2 2 13 GLU O 2 17 LEU N 2.500 . 3.300 2.633 2.588 2.668 . 0 0 "[ . 1 . 2]" 3
3 2 14 ALA O 2 18 VAL H 2.500 . 2.700 1.645 1.628 1.656 0.172 13 0 "[ . 1 . 2]" 3
4 2 14 ALA O 2 18 VAL N 2.500 . 3.300 2.542 2.514 2.567 . 0 0 "[ . 1 . 2]" 3
5 2 15 LEU O 2 19 CYS H 2.500 . 2.700 1.759 1.738 1.794 0.062 4 0 "[ . 1 . 2]" 3
6 2 15 LEU O 2 19 CYS N 2.500 . 3.300 2.556 2.513 2.608 . 0 0 "[ . 1 . 2]" 3
7 2 16 TYR O 2 20 GLY H 2.500 . 2.700 2.464 2.421 2.523 . 0 0 "[ . 1 . 2]" 3
8 2 16 TYR O 2 20 GLY N 2.500 . 3.300 3.065 3.029 3.125 . 0 0 "[ . 1 . 2]" 3
9 2 19 CYS O 2 22 ARG H 2.500 . 2.700 1.872 1.772 2.041 0.028 20 0 "[ . 1 . 2]" 3
10 2 19 CYS O 2 22 ARG N 2.500 . 3.300 2.682 2.588 2.814 . 0 0 "[ . 1 . 2]" 3
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