NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604755 |
5aaz   |
25742 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5aaz
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 458
_Distance_constraint_stats_list.Viol_count 463
_Distance_constraint_stats_list.Viol_total 147.262
_Distance_constraint_stats_list.Viol_max 0.093
_Distance_constraint_stats_list.Viol_rms 0.0052
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0159
_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 3 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASN 0.161 0.048 7 0 "[ . 1 . 2]"
1 5 ILE 0.161 0.048 7 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ILE 0.187 0.019 17 0 "[ . 1 . 2]"
1 8 HIS 0.484 0.040 17 0 "[ . 1 . 2]"
1 9 SER 0.429 0.073 20 0 "[ . 1 . 2]"
1 10 CYS 0.414 0.041 17 0 "[ . 1 . 2]"
1 11 PRO 0.123 0.023 20 0 "[ . 1 . 2]"
1 12 LYS 0.269 0.043 18 0 "[ . 1 . 2]"
1 13 CYS 0.121 0.043 18 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLU 0.135 0.037 3 0 "[ . 1 . 2]"
1 16 VAL 0.056 0.016 3 0 "[ . 1 . 2]"
1 17 LEU 0.864 0.073 20 0 "[ . 1 . 2]"
1 18 PRO 0.211 0.040 17 0 "[ . 1 . 2]"
1 19 ASP 0.967 0.076 10 0 "[ . 1 . 2]"
1 20 ILE 1.925 0.075 2 0 "[ . 1 . 2]"
1 21 ASP 1.419 0.075 2 0 "[ . 1 . 2]"
1 22 THR 1.302 0.076 10 0 "[ . 1 . 2]"
1 23 LEU 1.859 0.093 10 0 "[ . 1 . 2]"
1 24 GLN 0.429 0.047 10 0 "[ . 1 . 2]"
1 25 ILE 0.003 0.003 6 0 "[ . 1 . 2]"
1 26 HIS 0.972 0.093 10 0 "[ . 1 . 2]"
1 27 VAL 0.321 0.041 7 0 "[ . 1 . 2]"
1 28 MET 0.077 0.041 7 0 "[ . 1 . 2]"
1 29 ASP 0.004 0.004 7 0 "[ . 1 . 2]"
1 30 CYS 0.235 0.030 12 0 "[ . 1 . 2]"
1 31 ILE 0.096 0.025 5 0 "[ . 1 . 2]"
1 32 ILE 0.530 0.073 11 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 3 ARG H 1 3 ARG QB 3.000 . 3.500 2.778 2.084 3.379 . 0 0 "[ . 1 . 2]" 1
2 1 3 ARG H 1 3 ARG QG 4.000 . 4.750 3.311 1.987 4.340 . 0 0 "[ . 1 . 2]" 1
3 1 4 ASN H 1 4 ASN HA 3.000 . 3.500 2.822 2.269 2.947 . 0 0 "[ . 1 . 2]" 1
4 1 4 ASN H 1 4 ASN QB 3.000 . 3.500 2.514 2.171 3.261 . 0 0 "[ . 1 . 2]" 1
5 1 5 ILE H 1 5 ILE HA 3.000 . 3.500 2.936 2.877 2.949 . 0 0 "[ . 1 . 2]" 1
6 1 5 ILE H 1 5 ILE HB 4.000 . 4.750 3.411 2.615 3.844 . 0 0 "[ . 1 . 2]" 1
7 1 7 ILE H 1 7 ILE HA 3.000 . 3.500 2.928 2.857 2.950 . 0 0 "[ . 1 . 2]" 1
8 1 7 ILE H 1 7 ILE HB 3.000 . 3.500 2.835 2.633 3.193 . 0 0 "[ . 1 . 2]" 1
9 1 7 ILE H 1 7 ILE MD 5.000 . 6.000 3.343 1.905 4.752 . 0 0 "[ . 1 . 2]" 1
10 1 7 ILE HA 1 7 ILE HB 3.000 . 3.500 2.816 2.455 3.021 . 0 0 "[ . 1 . 2]" 1
11 1 8 HIS H 1 8 HIS HB3 4.000 . 4.750 3.781 3.618 3.949 . 0 0 "[ . 1 . 2]" 1
12 1 8 HIS H 1 8 HIS HB2 3.000 . 3.500 2.805 2.510 3.295 . 0 0 "[ . 1 . 2]" 1
13 1 8 HIS H 1 8 HIS HD2 4.000 . 4.750 3.178 1.991 4.768 0.018 17 0 "[ . 1 . 2]" 1
14 1 8 HIS HA 1 8 HIS HB3 3.000 . 3.500 2.378 2.256 2.511 . 0 0 "[ . 1 . 2]" 1
15 1 8 HIS HA 1 8 HIS HD2 5.000 . 6.000 3.945 2.832 4.414 . 0 0 "[ . 1 . 2]" 1
16 1 8 HIS HB3 1 8 HIS HD2 4.000 . 4.750 3.626 2.808 3.973 . 0 0 "[ . 1 . 2]" 1
17 1 8 HIS HB2 1 8 HIS HD2 4.000 . 4.750 3.189 2.792 3.969 . 0 0 "[ . 1 . 2]" 1
18 1 9 SER H 1 9 SER QB 3.000 . 3.500 2.907 2.536 3.174 . 0 0 "[ . 1 . 2]" 1
19 1 10 CYS H 1 10 CYS HB3 2.500 . 2.800 2.477 2.331 2.554 . 0 0 "[ . 1 . 2]" 1
20 1 10 CYS H 1 10 CYS HB2 3.000 . 3.500 2.643 2.547 2.801 . 0 0 "[ . 1 . 2]" 1
21 1 10 CYS HA 1 10 CYS HB2 3.000 . 3.500 2.459 2.392 2.496 . 0 0 "[ . 1 . 2]" 1
22 1 12 LYS H 1 12 LYS HA 3.000 . 3.500 2.840 2.835 2.844 . 0 0 "[ . 1 . 2]" 1
23 1 12 LYS H 1 12 LYS HB3 4.000 . 4.750 3.541 3.439 3.599 . 0 0 "[ . 1 . 2]" 1
24 1 12 LYS H 1 12 LYS HB2 3.000 . 3.500 2.328 2.134 2.675 . 0 0 "[ . 1 . 2]" 1
25 1 12 LYS H 1 12 LYS QG 3.000 . 3.500 2.891 1.956 3.501 0.001 10 0 "[ . 1 . 2]" 1
26 1 12 LYS H 1 12 LYS QD 5.000 . 6.000 3.067 1.936 4.537 . 0 0 "[ . 1 . 2]" 1
27 1 12 LYS HA 1 12 LYS HB3 3.000 . 3.500 2.576 2.378 2.721 . 0 0 "[ . 1 . 2]" 1
28 1 12 LYS HA 1 12 LYS QG 3.000 . 3.500 2.491 2.056 3.133 . 0 0 "[ . 1 . 2]" 1
29 1 12 LYS HA 1 12 LYS QD 3.000 . 3.500 2.742 1.948 3.514 0.014 5 0 "[ . 1 . 2]" 1
30 1 12 LYS HB3 1 12 LYS QD 3.000 . 3.500 2.753 2.097 3.304 . 0 0 "[ . 1 . 2]" 1
31 1 12 LYS HB2 1 12 LYS QD 3.000 . 3.500 2.757 2.031 3.360 . 0 0 "[ . 1 . 2]" 1
32 1 12 LYS QE 1 12 LYS QG 3.000 . 3.500 2.162 1.996 2.449 . 0 0 "[ . 1 . 2]" 1
33 1 13 CYS H 1 13 CYS HB3 3.000 . 3.500 3.248 2.930 3.453 . 0 0 "[ . 1 . 2]" 1
34 1 13 CYS H 1 13 CYS HB2 4.000 . 4.750 3.714 3.667 3.840 . 0 0 "[ . 1 . 2]" 1
35 1 13 CYS HA 1 13 CYS HB3 3.000 . 3.500 2.368 2.329 2.509 . 0 0 "[ . 1 . 2]" 1
36 1 13 CYS HA 1 13 CYS HB2 3.000 . 3.500 2.548 2.395 2.598 . 0 0 "[ . 1 . 2]" 1
37 1 15 GLU H 1 15 GLU HA 3.000 . 3.500 2.891 2.839 2.942 . 0 0 "[ . 1 . 2]" 1
38 1 15 GLU H 1 15 GLU QB 3.000 . 3.500 2.142 2.053 2.325 . 0 0 "[ . 1 . 2]" 1
39 1 15 GLU H 1 15 GLU QG 3.000 . 3.500 3.348 3.127 3.537 0.037 3 0 "[ . 1 . 2]" 1
40 1 15 GLU HA 1 15 GLU QG 3.000 . 3.500 2.276 2.004 3.348 . 0 0 "[ . 1 . 2]" 1
41 1 16 VAL H 1 16 VAL HA 3.000 . 3.500 2.864 2.860 2.884 . 0 0 "[ . 1 . 2]" 1
42 1 16 VAL H 1 16 VAL HB 2.500 . 2.800 2.615 2.596 2.631 . 0 0 "[ . 1 . 2]" 1
43 1 16 VAL H 1 16 VAL MG2 3.000 . 3.500 2.064 1.964 2.219 . 0 0 "[ . 1 . 2]" 1
44 1 16 VAL HA 1 16 VAL MG2 3.000 . 3.500 2.460 2.383 2.511 . 0 0 "[ . 1 . 2]" 1
45 1 17 LEU H 1 17 LEU HB3 4.000 . 4.750 3.634 3.451 3.789 . 0 0 "[ . 1 . 2]" 1
46 1 17 LEU H 1 17 LEU HB2 3.000 . 3.500 2.465 2.185 2.719 . 0 0 "[ . 1 . 2]" 1
47 1 17 LEU H 1 17 LEU HG 4.000 . 4.750 3.442 2.373 4.329 . 0 0 "[ . 1 . 2]" 1
48 1 17 LEU H 1 17 LEU MD1 5.000 . 6.000 3.724 2.900 4.258 . 0 0 "[ . 1 . 2]" 1
49 1 17 LEU H 1 17 LEU MD2 4.000 . 4.750 3.278 2.275 4.224 . 0 0 "[ . 1 . 2]" 1
50 1 17 LEU HA 1 17 LEU HG 4.000 . 4.750 3.240 2.589 3.735 . 0 0 "[ . 1 . 2]" 1
51 1 17 LEU HA 1 17 LEU MD1 4.000 . 4.750 3.047 1.999 3.966 . 0 0 "[ . 1 . 2]" 1
52 1 17 LEU HB3 1 17 LEU HG 3.000 . 3.500 2.727 2.462 2.982 . 0 0 "[ . 1 . 2]" 1
53 1 17 LEU HB3 1 17 LEU MD1 3.000 . 3.500 2.493 2.161 2.828 . 0 0 "[ . 1 . 2]" 1
54 1 17 LEU HB2 1 17 LEU HG 3.000 . 3.500 2.541 2.315 2.788 . 0 0 "[ . 1 . 2]" 1
55 1 19 ASP H 1 19 ASP HA 3.000 . 3.500 2.921 2.881 2.947 . 0 0 "[ . 1 . 2]" 1
56 1 20 ILE H 1 20 ILE HA 3.000 . 3.500 2.836 2.789 2.886 . 0 0 "[ . 1 . 2]" 1
57 1 20 ILE H 1 20 ILE HB 2.500 . 2.800 2.366 2.146 2.669 . 0 0 "[ . 1 . 2]" 1
58 1 20 ILE H 1 20 ILE MG 4.000 . 4.750 3.054 2.589 3.776 . 0 0 "[ . 1 . 2]" 1
59 1 20 ILE H 1 20 ILE MD 4.000 . 4.750 3.491 1.922 4.317 . 0 0 "[ . 1 . 2]" 1
60 1 20 ILE HA 1 20 ILE HB 3.000 . 3.500 2.784 2.624 3.022 . 0 0 "[ . 1 . 2]" 1
61 1 20 ILE HB 1 20 ILE MD 3.000 . 3.500 2.451 1.993 3.230 . 0 0 "[ . 1 . 2]" 1
62 1 20 ILE MD 1 20 ILE MG 3.000 . 3.500 2.542 1.798 3.203 0.002 17 0 "[ . 1 . 2]" 1
63 1 21 ASP H 1 21 ASP HA 3.000 . 3.500 2.800 2.788 2.829 . 0 0 "[ . 1 . 2]" 1
64 1 21 ASP H 1 21 ASP QB 3.000 . 3.500 2.232 2.055 2.650 . 0 0 "[ . 1 . 2]" 1
65 1 22 THR H 1 22 THR HA 3.000 . 3.500 2.848 2.845 2.851 . 0 0 "[ . 1 . 2]" 1
66 1 22 THR H 1 22 THR HB 3.000 . 3.500 2.918 2.110 3.533 0.033 16 0 "[ . 1 . 2]" 1
67 1 22 THR H 1 22 THR MG 4.000 . 4.750 2.615 2.175 2.999 . 0 0 "[ . 1 . 2]" 1
68 1 22 THR HA 1 22 THR HB 3.000 . 3.500 2.617 2.514 2.778 . 0 0 "[ . 1 . 2]" 1
69 1 22 THR HA 1 22 THR MG 3.000 . 3.500 2.719 2.190 3.221 . 0 0 "[ . 1 . 2]" 1
70 1 23 LEU H 1 23 LEU HA 3.000 . 3.500 2.834 2.797 2.845 . 0 0 "[ . 1 . 2]" 1
71 1 23 LEU H 1 23 LEU HB3 3.000 . 3.500 2.144 2.052 2.503 . 0 0 "[ . 1 . 2]" 1
72 1 23 LEU H 1 23 LEU HB2 3.000 . 3.500 2.929 2.449 3.084 . 0 0 "[ . 1 . 2]" 1
73 1 23 LEU H 1 23 LEU HG 4.000 . 4.750 4.085 3.888 4.532 . 0 0 "[ . 1 . 2]" 1
74 1 23 LEU H 1 23 LEU MD1 4.000 . 4.750 4.254 4.047 4.322 . 0 0 "[ . 1 . 2]" 1
75 1 23 LEU H 1 23 LEU MD2 5.000 . 6.000 4.043 3.882 4.205 . 0 0 "[ . 1 . 2]" 1
76 1 23 LEU HA 1 23 LEU HB3 3.000 . 3.500 2.961 2.918 3.004 . 0 0 "[ . 1 . 2]" 1
77 1 23 LEU HA 1 23 LEU HB2 2.500 . 2.800 2.291 2.247 2.454 . 0 0 "[ . 1 . 2]" 1
78 1 23 LEU HA 1 23 LEU HG 3.000 . 3.500 3.490 3.431 3.591 0.091 10 0 "[ . 1 . 2]" 1
79 1 23 LEU HA 1 23 LEU MD1 3.000 . 3.500 2.438 2.110 3.323 . 0 0 "[ . 1 . 2]" 1
80 1 23 LEU HB3 1 23 LEU HG 3.000 . 3.500 2.493 2.412 2.574 . 0 0 "[ . 1 . 2]" 1
81 1 23 LEU HB2 1 23 LEU HG 3.000 . 3.500 2.980 2.280 3.020 . 0 0 "[ . 1 . 2]" 1
82 1 23 LEU HB2 1 23 LEU MD1 3.000 . 3.500 2.424 2.288 3.137 . 0 0 "[ . 1 . 2]" 1
83 1 23 LEU HB2 1 23 LEU MD2 3.000 . 3.500 2.441 2.202 2.592 . 0 0 "[ . 1 . 2]" 1
84 1 24 GLN H 1 24 GLN HA 3.000 . 3.500 2.807 2.764 2.825 . 0 0 "[ . 1 . 2]" 1
85 1 24 GLN H 1 24 GLN HB3 3.000 . 3.500 3.459 3.391 3.511 0.011 19 0 "[ . 1 . 2]" 1
86 1 24 GLN H 1 24 GLN HB2 3.000 . 3.500 2.153 2.096 2.218 . 0 0 "[ . 1 . 2]" 1
87 1 24 GLN H 1 24 GLN QG 4.000 . 4.750 3.047 2.748 3.729 . 0 0 "[ . 1 . 2]" 1
88 1 24 GLN HA 1 24 GLN HB3 3.000 . 3.500 2.713 2.640 2.777 . 0 0 "[ . 1 . 2]" 1
89 1 24 GLN HA 1 24 GLN HB2 3.000 . 3.500 2.953 2.916 2.989 . 0 0 "[ . 1 . 2]" 1
90 1 24 GLN HA 1 24 GLN QG 3.000 . 3.500 2.377 2.081 2.771 . 0 0 "[ . 1 . 2]" 1
91 1 24 GLN HB3 1 24 GLN HE21 4.000 . 4.750 4.116 3.363 4.447 . 0 0 "[ . 1 . 2]" 1
92 1 24 GLN HB3 1 24 GLN HE22 5.000 . 6.000 4.507 3.851 5.273 . 0 0 "[ . 1 . 2]" 1
93 1 24 GLN HB2 1 24 GLN HE22 5.000 . 6.000 5.086 4.166 5.338 . 0 0 "[ . 1 . 2]" 1
94 1 25 ILE H 1 25 ILE HA 3.000 . 3.500 2.835 2.807 2.852 . 0 0 "[ . 1 . 2]" 1
95 1 25 ILE H 1 25 ILE HB 2.500 . 2.800 2.617 2.602 2.642 . 0 0 "[ . 1 . 2]" 1
96 1 25 ILE H 1 25 ILE MD 5.000 . 6.000 3.196 2.925 3.589 . 0 0 "[ . 1 . 2]" 1
97 1 25 ILE HA 1 25 ILE HB 3.000 . 3.500 3.020 3.018 3.021 . 0 0 "[ . 1 . 2]" 1
98 1 26 HIS H 1 26 HIS HA 3.000 . 3.500 2.836 2.809 2.849 . 0 0 "[ . 1 . 2]" 1
99 1 26 HIS H 1 26 HIS HB3 3.000 . 3.500 2.451 2.395 2.570 . 0 0 "[ . 1 . 2]" 1
100 1 26 HIS H 1 26 HIS HB2 3.000 . 3.500 2.630 2.529 2.692 . 0 0 "[ . 1 . 2]" 1
101 1 26 HIS H 1 26 HIS HD2 5.000 . 6.000 5.019 4.918 5.147 . 0 0 "[ . 1 . 2]" 1
102 1 26 HIS HA 1 26 HIS HB2 3.000 . 3.500 2.430 2.405 2.489 . 0 0 "[ . 1 . 2]" 1
103 1 26 HIS HA 1 26 HIS HD2 5.000 . 6.000 4.528 4.370 4.602 . 0 0 "[ . 1 . 2]" 1
104 1 26 HIS HB3 1 26 HIS HD2 3.000 . 3.500 2.702 2.691 2.721 . 0 0 "[ . 1 . 2]" 1
105 1 27 VAL H 1 27 VAL HA 3.000 . 3.500 2.795 2.763 2.832 . 0 0 "[ . 1 . 2]" 1
106 1 27 VAL H 1 27 VAL HB 3.000 . 3.500 2.652 2.539 2.701 . 0 0 "[ . 1 . 2]" 1
107 1 27 VAL H 1 27 VAL MG1 4.000 . 4.750 3.762 3.753 3.770 . 0 0 "[ . 1 . 2]" 1
108 1 27 VAL H 1 27 VAL MG2 3.000 . 3.500 1.970 1.934 2.111 . 0 0 "[ . 1 . 2]" 1
109 1 27 VAL HA 1 27 VAL HB 3.000 . 3.500 3.020 3.017 3.024 . 0 0 "[ . 1 . 2]" 1
110 1 27 VAL HA 1 27 VAL MG2 3.000 . 3.500 2.454 2.351 2.495 . 0 0 "[ . 1 . 2]" 1
111 1 28 MET H 1 28 MET HA 3.000 . 3.500 2.821 2.773 2.852 . 0 0 "[ . 1 . 2]" 1
112 1 28 MET H 1 28 MET QB 2.500 . 2.800 2.174 2.045 2.456 . 0 0 "[ . 1 . 2]" 1
113 1 28 MET H 1 28 MET QG 4.000 . 4.750 3.741 2.235 4.035 . 0 0 "[ . 1 . 2]" 1
114 1 28 MET HA 1 28 MET ME 5.000 . 6.000 3.973 2.406 4.688 . 0 0 "[ . 1 . 2]" 1
115 1 28 MET QB 1 28 MET ME 4.000 . 4.750 3.026 1.957 3.670 . 0 0 "[ . 1 . 2]" 1
116 1 29 ASP H 1 29 ASP QB 3.000 . 3.500 2.399 2.262 2.538 . 0 0 "[ . 1 . 2]" 1
117 1 30 CYS H 1 30 CYS HA 3.000 . 3.500 2.904 2.794 2.930 . 0 0 "[ . 1 . 2]" 1
118 1 30 CYS H 1 30 CYS HB3 4.000 . 4.750 2.666 2.483 2.875 . 0 0 "[ . 1 . 2]" 1
119 1 30 CYS H 1 30 CYS HB2 2.500 . 2.800 2.617 2.243 2.801 0.001 2 0 "[ . 1 . 2]" 1
120 1 30 CYS HA 1 30 CYS HB2 2.500 . 2.800 2.542 2.451 2.646 . 0 0 "[ . 1 . 2]" 1
121 1 31 ILE H 1 31 ILE HA 3.000 . 3.500 2.857 2.831 2.910 . 0 0 "[ . 1 . 2]" 1
122 1 31 ILE H 1 31 ILE HB 3.000 . 3.500 2.699 2.561 3.190 . 0 0 "[ . 1 . 2]" 1
123 1 31 ILE H 1 31 ILE MG 4.000 . 4.750 2.425 1.967 4.032 . 0 0 "[ . 1 . 2]" 1
124 1 31 ILE H 1 31 ILE MD 4.000 . 4.750 4.138 2.246 4.393 . 0 0 "[ . 1 . 2]" 1
125 1 31 ILE HA 1 31 ILE HB 3.000 . 3.500 2.566 2.455 3.006 . 0 0 "[ . 1 . 2]" 1
126 1 31 ILE HA 1 31 ILE MD 4.000 . 4.750 3.034 2.033 3.933 . 0 0 "[ . 1 . 2]" 1
127 1 31 ILE HB 1 31 ILE MD 3.000 . 3.500 2.219 2.013 2.456 . 0 0 "[ . 1 . 2]" 1
128 1 31 ILE MD 1 31 ILE MG 3.000 . 3.500 2.763 1.831 3.233 . 0 0 "[ . 1 . 2]" 1
129 1 32 ILE H 1 32 ILE HA 3.000 . 3.500 2.786 2.273 2.951 . 0 0 "[ . 1 . 2]" 1
130 1 32 ILE H 1 32 ILE HB 3.000 . 3.500 3.085 2.623 3.573 0.073 11 0 "[ . 1 . 2]" 1
131 1 32 ILE H 1 32 ILE MD 4.000 . 4.750 3.551 2.753 4.293 . 0 0 "[ . 1 . 2]" 1
132 1 32 ILE HA 1 32 ILE HB 3.000 . 3.500 2.873 2.531 3.019 . 0 0 "[ . 1 . 2]" 1
133 1 32 ILE HA 1 32 ILE MD 4.000 . 4.750 3.591 1.974 4.168 . 0 0 "[ . 1 . 2]" 1
134 1 32 ILE HB 1 32 ILE MD 3.000 . 3.500 2.458 2.018 3.228 . 0 0 "[ . 1 . 2]" 1
135 1 3 ARG HA 1 4 ASN H 2.500 . 2.800 2.326 2.140 2.800 . 0 0 "[ . 1 . 2]" 1
136 1 3 ARG QB 1 4 ASN H 4.000 . 4.750 3.139 1.976 3.974 . 0 0 "[ . 1 . 2]" 1
137 1 4 ASN HA 1 5 ILE H 3.000 . 3.500 2.803 2.170 3.548 0.048 7 0 "[ . 1 . 2]" 1
138 1 4 ASN QB 1 5 ILE H 4.000 . 4.750 2.755 1.947 3.894 . 0 0 "[ . 1 . 2]" 1
139 1 5 ILE HA 1 6 PRO QD 3.000 . 3.500 2.015 1.909 2.173 . 0 0 "[ . 1 . 2]" 1
140 1 6 PRO HA 1 7 ILE H 2.500 . 2.800 2.281 2.166 2.404 . 0 0 "[ . 1 . 2]" 1
141 1 6 PRO QB 1 7 ILE H 3.000 . 3.500 2.865 2.548 3.211 . 0 0 "[ . 1 . 2]" 1
142 1 7 ILE H 1 8 HIS H 4.000 . 4.750 4.449 4.150 4.625 . 0 0 "[ . 1 . 2]" 1
143 1 7 ILE HA 1 8 HIS H 2.500 . 2.800 2.233 2.148 2.366 . 0 0 "[ . 1 . 2]" 1
144 1 7 ILE HA 1 8 HIS HD2 5.000 . 6.000 3.861 2.632 5.310 . 0 0 "[ . 1 . 2]" 1
145 1 7 ILE HB 1 8 HIS H 4.000 . 4.750 3.903 3.396 4.361 . 0 0 "[ . 1 . 2]" 1
146 1 7 ILE HB 1 8 HIS HD2 5.000 . 6.000 5.811 5.259 6.012 0.012 14 0 "[ . 1 . 2]" 1
147 1 7 ILE MG 1 8 HIS H 5.000 . 6.000 2.814 1.891 4.010 . 0 0 "[ . 1 . 2]" 1
148 1 7 ILE MG 1 8 HIS HD2 5.000 . 6.000 5.169 3.360 5.915 . 0 0 "[ . 1 . 2]" 1
149 1 7 ILE MD 1 8 HIS HD2 5.000 . 6.000 5.613 3.990 6.019 0.019 17 0 "[ . 1 . 2]" 1
150 1 8 HIS H 1 9 SER H 4.000 . 4.750 4.124 3.319 4.588 . 0 0 "[ . 1 . 2]" 1
151 1 8 HIS HA 1 9 SER H 3.000 . 3.500 2.262 2.146 2.388 . 0 0 "[ . 1 . 2]" 1
152 1 9 SER H 1 10 CYS H 5.000 . 6.000 4.358 4.198 4.590 . 0 0 "[ . 1 . 2]" 1
153 1 9 SER HA 1 10 CYS H 2.500 . 2.800 2.195 2.140 2.237 . 0 0 "[ . 1 . 2]" 1
154 1 9 SER HA 1 10 CYS HB3 4.000 . 4.750 4.648 4.452 4.730 . 0 0 "[ . 1 . 2]" 1
155 1 9 SER HA 1 10 CYS HB2 5.000 . 6.000 4.479 4.405 4.657 . 0 0 "[ . 1 . 2]" 1
156 1 9 SER QB 1 10 CYS H 3.000 . 3.500 3.077 2.810 3.507 0.007 15 0 "[ . 1 . 2]" 1
157 1 10 CYS H 1 11 PRO QD 5.000 . 6.000 4.184 4.018 4.324 . 0 0 "[ . 1 . 2]" 1
158 1 10 CYS HA 1 11 PRO QD 3.000 . 3.500 1.945 1.866 2.004 . 0 0 "[ . 1 . 2]" 1
159 1 11 PRO HA 1 12 LYS H 4.000 . 4.750 3.457 3.431 3.479 . 0 0 "[ . 1 . 2]" 1
160 1 11 PRO QB 1 12 LYS H 3.000 . 3.500 3.370 3.049 3.514 0.014 18 0 "[ . 1 . 2]" 1
161 1 11 PRO QD 1 12 LYS H 4.000 . 4.750 2.552 2.356 2.790 . 0 0 "[ . 1 . 2]" 1
162 1 12 LYS H 1 13 CYS H 2.500 . 2.800 2.656 2.559 2.730 . 0 0 "[ . 1 . 2]" 1
163 1 12 LYS H 1 13 CYS HA 5.000 . 6.000 5.216 5.177 5.242 . 0 0 "[ . 1 . 2]" 1
164 1 12 LYS H 1 13 CYS HB3 5.000 . 6.000 5.678 5.282 5.802 . 0 0 "[ . 1 . 2]" 1
165 1 12 LYS HA 1 13 CYS H 4.000 . 4.750 3.551 3.509 3.575 . 0 0 "[ . 1 . 2]" 1
166 1 12 LYS HB3 1 13 CYS H 3.000 . 3.500 3.364 2.962 3.543 0.043 18 0 "[ . 1 . 2]" 1
167 1 12 LYS HB2 1 13 CYS H 3.000 . 3.500 2.623 2.235 2.971 . 0 0 "[ . 1 . 2]" 1
168 1 12 LYS QG 1 13 CYS H 4.000 . 4.750 4.255 3.623 4.612 . 0 0 "[ . 1 . 2]" 1
169 1 12 LYS QD 1 13 CYS H 5.000 . 6.000 4.495 3.892 5.119 . 0 0 "[ . 1 . 2]" 1
170 1 13 CYS H 1 14 GLY H 2.500 . 2.800 2.050 1.974 2.178 . 0 0 "[ . 1 . 2]" 1
171 1 13 CYS H 1 14 GLY QA 4.000 . 4.750 3.880 3.734 3.999 . 0 0 "[ . 1 . 2]" 1
172 1 13 CYS HA 1 14 GLY H 4.000 . 4.750 3.547 3.517 3.567 . 0 0 "[ . 1 . 2]" 1
173 1 13 CYS HB3 1 14 GLY H 5.000 . 6.000 3.980 3.845 4.108 . 0 0 "[ . 1 . 2]" 1
174 1 13 CYS HB2 1 14 GLY H 5.000 . 6.000 3.482 3.241 3.842 . 0 0 "[ . 1 . 2]" 1
175 1 14 GLY H 1 15 GLU H 3.000 . 3.500 2.050 1.953 2.481 . 0 0 "[ . 1 . 2]" 1
176 1 14 GLY H 1 15 GLU QB 5.000 . 6.000 3.690 3.556 3.826 . 0 0 "[ . 1 . 2]" 1
177 1 14 GLY QA 1 15 GLU H 3.000 . 3.500 2.766 2.447 2.907 . 0 0 "[ . 1 . 2]" 1
178 1 15 GLU H 1 16 VAL H 4.000 . 4.750 4.538 4.421 4.579 . 0 0 "[ . 1 . 2]" 1
179 1 15 GLU HA 1 16 VAL H 2.500 . 2.800 2.177 2.151 2.184 . 0 0 "[ . 1 . 2]" 1
180 1 15 GLU QB 1 16 VAL H 4.000 . 4.750 3.287 3.165 3.534 . 0 0 "[ . 1 . 2]" 1
181 1 15 GLU QG 1 16 VAL H 3.000 . 3.500 3.390 2.733 3.516 0.016 3 0 "[ . 1 . 2]" 1
182 1 16 VAL H 1 17 LEU H 4.000 . 4.750 4.443 4.304 4.559 . 0 0 "[ . 1 . 2]" 1
183 1 16 VAL HA 1 17 LEU H 2.500 . 2.800 2.148 2.138 2.166 . 0 0 "[ . 1 . 2]" 1
184 1 16 VAL HA 1 17 LEU MD2 5.000 . 6.000 4.219 3.020 5.445 . 0 0 "[ . 1 . 2]" 1
185 1 16 VAL MG1 1 17 LEU H 4.000 . 4.750 2.785 2.396 3.133 . 0 0 "[ . 1 . 2]" 1
186 1 16 VAL MG2 1 17 LEU H 4.000 . 4.750 4.189 4.084 4.267 . 0 0 "[ . 1 . 2]" 1
187 1 17 LEU HA 1 18 PRO QD 3.000 . 3.500 1.969 1.827 2.153 . 0 0 "[ . 1 . 2]" 1
188 1 17 LEU HB3 1 18 PRO QD 3.000 . 3.500 2.783 1.976 3.516 0.016 8 0 "[ . 1 . 2]" 1
189 1 17 LEU HB2 1 18 PRO QD 4.000 . 4.750 3.926 3.347 4.343 . 0 0 "[ . 1 . 2]" 1
190 1 17 LEU MD2 1 18 PRO QD 5.000 . 6.000 3.375 2.889 3.942 . 0 0 "[ . 1 . 2]" 1
191 1 18 PRO HA 1 19 ASP H 5.000 . 6.000 3.576 3.550 3.593 . 0 0 "[ . 1 . 2]" 1
192 1 18 PRO QB 1 19 ASP H 4.000 . 4.750 2.795 2.267 3.217 . 0 0 "[ . 1 . 2]" 1
193 1 18 PRO QG 1 19 ASP H 4.000 . 4.750 2.724 2.001 3.875 . 0 0 "[ . 1 . 2]" 1
194 1 18 PRO QD 1 19 ASP H 4.000 . 4.750 2.659 1.919 3.213 . 0 0 "[ . 1 . 2]" 1
195 1 19 ASP H 1 20 ILE H 5.000 . 6.000 4.409 4.364 4.444 . 0 0 "[ . 1 . 2]" 1
196 1 19 ASP H 1 20 ILE HA 5.000 . 6.000 5.067 5.012 5.123 . 0 0 "[ . 1 . 2]" 1
197 1 19 ASP HA 1 20 ILE H 2.500 . 2.800 2.530 2.399 2.630 . 0 0 "[ . 1 . 2]" 1
198 1 19 ASP QB 1 20 ILE H 2.500 . 2.800 2.117 1.924 2.358 . 0 0 "[ . 1 . 2]" 1
199 1 20 ILE H 1 21 ASP H 3.000 . 3.500 2.577 2.353 2.762 . 0 0 "[ . 1 . 2]" 1
200 1 20 ILE HA 1 21 ASP H 3.000 . 3.500 3.509 3.440 3.535 0.035 9 0 "[ . 1 . 2]" 1
201 1 20 ILE HB 1 21 ASP H 3.000 . 3.500 3.313 2.591 3.575 0.075 2 0 "[ . 1 . 2]" 1
202 1 20 ILE MG 1 21 ASP H 4.000 . 4.750 2.604 1.900 3.986 . 0 0 "[ . 1 . 2]" 1
203 1 21 ASP H 1 22 THR H 3.000 . 3.500 2.741 2.660 2.830 . 0 0 "[ . 1 . 2]" 1
204 1 21 ASP H 1 22 THR MG 4.000 . 4.750 4.582 3.916 4.795 0.045 14 0 "[ . 1 . 2]" 1
205 1 21 ASP HA 1 22 THR H 5.000 . 6.000 3.543 3.529 3.562 . 0 0 "[ . 1 . 2]" 1
206 1 21 ASP QB 1 22 THR H 3.000 . 3.500 2.465 2.326 2.592 . 0 0 "[ . 1 . 2]" 1
207 1 22 THR H 1 23 LEU H 3.000 . 3.500 2.464 2.428 2.491 . 0 0 "[ . 1 . 2]" 1
208 1 22 THR H 1 23 LEU HB3 5.000 . 6.000 4.315 4.198 4.640 . 0 0 "[ . 1 . 2]" 1
209 1 22 THR HA 1 23 LEU H 3.000 . 3.500 3.489 3.474 3.510 0.010 14 0 "[ . 1 . 2]" 1
210 1 23 LEU H 1 24 GLN H 3.000 . 3.500 2.568 2.530 2.709 . 0 0 "[ . 1 . 2]" 1
211 1 23 LEU HA 1 24 GLN H 3.000 . 3.500 3.519 3.515 3.547 0.047 10 0 "[ . 1 . 2]" 1
212 1 23 LEU HB3 1 24 GLN H 3.000 . 3.500 2.879 2.408 3.017 . 0 0 "[ . 1 . 2]" 1
213 1 23 LEU HB2 1 24 GLN H 4.000 . 4.750 4.109 3.748 4.158 . 0 0 "[ . 1 . 2]" 1
214 1 23 LEU MD1 1 24 GLN H 4.000 . 4.750 4.003 2.757 4.154 . 0 0 "[ . 1 . 2]" 1
215 1 23 LEU MD2 1 24 GLN H 5.000 . 6.000 4.151 3.948 4.411 . 0 0 "[ . 1 . 2]" 1
216 1 23 LEU MD2 1 24 GLN HA 5.000 . 6.000 4.555 4.293 4.794 . 0 0 "[ . 1 . 2]" 1
217 1 24 GLN H 1 25 ILE H 3.000 . 3.500 2.705 2.648 2.789 . 0 0 "[ . 1 . 2]" 1
218 1 24 GLN HA 1 25 ILE H 4.000 . 4.750 3.538 3.503 3.562 . 0 0 "[ . 1 . 2]" 1
219 1 24 GLN HB3 1 25 ILE H 4.000 . 4.750 3.164 2.935 3.368 . 0 0 "[ . 1 . 2]" 1
220 1 24 GLN HB2 1 25 ILE H 4.000 . 4.750 2.844 2.607 3.083 . 0 0 "[ . 1 . 2]" 1
221 1 24 GLN QG 1 25 ILE H 5.000 . 6.000 4.385 4.251 4.556 . 0 0 "[ . 1 . 2]" 1
222 1 25 ILE H 1 26 HIS H 3.000 . 3.500 2.566 2.486 2.643 . 0 0 "[ . 1 . 2]" 1
223 1 25 ILE H 1 26 HIS HB3 5.000 . 6.000 4.757 4.642 4.840 . 0 0 "[ . 1 . 2]" 1
224 1 25 ILE HA 1 26 HIS H 4.000 . 4.750 3.506 3.484 3.540 . 0 0 "[ . 1 . 2]" 1
225 1 25 ILE HB 1 26 HIS H 3.000 . 3.500 2.792 2.590 2.902 . 0 0 "[ . 1 . 2]" 1
226 1 25 ILE MG 1 26 HIS H 5.000 . 6.000 3.732 3.611 3.827 . 0 0 "[ . 1 . 2]" 1
227 1 26 HIS H 1 27 VAL H 3.000 . 3.500 2.733 2.687 2.813 . 0 0 "[ . 1 . 2]" 1
228 1 26 HIS H 1 27 VAL MG1 5.000 . 6.000 5.939 5.899 6.002 0.002 13 0 "[ . 1 . 2]" 1
229 1 26 HIS H 1 27 VAL MG2 5.000 . 6.000 4.098 3.989 4.213 . 0 0 "[ . 1 . 2]" 1
230 1 26 HIS HA 1 27 VAL H 4.000 . 4.750 3.567 3.562 3.572 . 0 0 "[ . 1 . 2]" 1
231 1 26 HIS HB3 1 27 VAL H 3.000 . 3.500 2.328 2.267 2.387 . 0 0 "[ . 1 . 2]" 1
232 1 26 HIS HB2 1 27 VAL H 4.000 . 4.750 3.758 3.665 3.792 . 0 0 "[ . 1 . 2]" 1
233 1 26 HIS HD2 1 27 VAL H 4.000 . 4.750 3.495 3.282 3.684 . 0 0 "[ . 1 . 2]" 1
234 1 26 HIS HD2 1 27 VAL HA 3.000 . 3.500 3.492 3.279 3.523 0.023 17 0 "[ . 1 . 2]" 1
235 1 26 HIS HD2 1 27 VAL HB 5.000 . 6.000 5.257 5.003 5.397 . 0 0 "[ . 1 . 2]" 1
236 1 26 HIS HD2 1 27 VAL MG1 4.000 . 4.750 4.652 4.506 4.759 0.009 10 0 "[ . 1 . 2]" 1
237 1 26 HIS HD2 1 27 VAL MG2 4.000 . 4.750 2.698 2.481 3.009 . 0 0 "[ . 1 . 2]" 1
238 1 27 VAL H 1 28 MET H 3.000 . 3.500 2.684 2.574 2.853 . 0 0 "[ . 1 . 2]" 1
239 1 27 VAL HA 1 28 MET H 3.000 . 3.500 3.495 3.487 3.541 0.041 7 0 "[ . 1 . 2]" 1
240 1 27 VAL HB 1 28 MET H 3.000 . 3.500 2.840 2.467 2.910 . 0 0 "[ . 1 . 2]" 1
241 1 27 VAL MG1 1 28 MET H 5.000 . 6.000 3.750 3.460 3.812 . 0 0 "[ . 1 . 2]" 1
242 1 27 VAL MG1 1 28 MET HA 5.000 . 6.000 3.756 3.524 3.858 . 0 0 "[ . 1 . 2]" 1
243 1 27 VAL MG2 1 28 MET H 4.000 . 4.750 3.823 3.711 3.926 . 0 0 "[ . 1 . 2]" 1
244 1 28 MET H 1 29 ASP H 2.500 . 2.800 2.606 2.500 2.731 . 0 0 "[ . 1 . 2]" 1
245 1 28 MET HA 1 29 ASP H 4.000 . 4.750 3.500 3.473 3.556 . 0 0 "[ . 1 . 2]" 1
246 1 28 MET QB 1 29 ASP H 3.000 . 3.500 2.817 2.507 3.504 0.004 7 0 "[ . 1 . 2]" 1
247 1 29 ASP H 1 30 CYS H 2.500 . 2.800 2.288 1.935 2.537 . 0 0 "[ . 1 . 2]" 1
248 1 29 ASP HA 1 30 CYS H 5.000 . 6.000 3.224 3.025 3.457 . 0 0 "[ . 1 . 2]" 1
249 1 29 ASP QB 1 30 CYS H 4.000 . 4.750 3.407 2.969 3.717 . 0 0 "[ . 1 . 2]" 1
250 1 30 CYS H 1 31 ILE H 4.000 . 4.750 4.553 4.392 4.640 . 0 0 "[ . 1 . 2]" 1
251 1 30 CYS HA 1 31 ILE H 2.500 . 2.800 2.305 2.136 2.356 . 0 0 "[ . 1 . 2]" 1
252 1 30 CYS HB3 1 31 ILE H 4.000 . 4.750 3.675 3.336 4.074 . 0 0 "[ . 1 . 2]" 1
253 1 30 CYS HB2 1 31 ILE H 4.000 . 4.750 4.040 3.875 4.469 . 0 0 "[ . 1 . 2]" 1
254 1 31 ILE H 1 32 ILE H 5.000 . 6.000 4.433 3.923 4.617 . 0 0 "[ . 1 . 2]" 1
255 1 31 ILE HA 1 32 ILE H 3.000 . 3.500 2.173 2.142 2.289 . 0 0 "[ . 1 . 2]" 1
256 1 31 ILE HB 1 32 ILE H 4.000 . 4.750 4.182 3.489 4.442 . 0 0 "[ . 1 . 2]" 1
257 1 7 ILE MG 1 9 SER H 5.000 . 6.000 4.221 2.767 5.188 . 0 0 "[ . 1 . 2]" 1
258 1 7 ILE MG 1 9 SER HA 5.000 . 6.000 4.870 3.770 5.690 . 0 0 "[ . 1 . 2]" 1
259 1 7 ILE MG 1 9 SER QB 4.000 . 4.750 3.720 2.708 4.643 . 0 0 "[ . 1 . 2]" 1
260 1 7 ILE MD 1 9 SER QB 5.000 . 6.000 5.620 4.628 6.015 0.015 8 0 "[ . 1 . 2]" 1
261 1 10 CYS HA 1 12 LYS H 4.000 . 4.750 3.629 3.498 3.798 . 0 0 "[ . 1 . 2]" 1
262 1 10 CYS HB3 1 12 LYS H 5.000 . 6.000 4.068 3.932 4.366 . 0 0 "[ . 1 . 2]" 1
263 1 12 LYS H 1 14 GLY H 4.000 . 4.750 3.976 3.760 4.158 . 0 0 "[ . 1 . 2]" 1
264 1 12 LYS HB3 1 14 GLY H 5.000 . 6.000 5.371 5.014 5.628 . 0 0 "[ . 1 . 2]" 1
265 1 13 CYS H 1 15 GLU H 4.000 . 4.750 3.798 3.529 4.259 . 0 0 "[ . 1 . 2]" 1
266 1 13 CYS HA 1 15 GLU H 5.000 . 6.000 5.249 4.883 6.000 0.000 8 0 "[ . 1 . 2]" 1
267 1 13 CYS HB2 1 15 GLU H 5.000 . 6.000 4.240 3.639 5.172 . 0 0 "[ . 1 . 2]" 1
268 1 15 GLU QB 1 17 LEU MD2 5.000 . 6.000 2.952 2.105 4.018 . 0 0 "[ . 1 . 2]" 1
269 1 15 GLU QG 1 17 LEU MD2 5.000 . 6.000 4.170 1.977 5.439 . 0 0 "[ . 1 . 2]" 1
270 1 17 LEU H 1 19 ASP H 5.000 . 6.000 5.809 5.522 6.002 0.002 11 0 "[ . 1 . 2]" 1
271 1 17 LEU HA 1 19 ASP H 5.000 . 6.000 4.262 3.809 4.730 . 0 0 "[ . 1 . 2]" 1
272 1 17 LEU HB3 1 19 ASP H 3.000 . 3.500 3.241 3.050 3.403 . 0 0 "[ . 1 . 2]" 1
273 1 17 LEU HB2 1 19 ASP H 4.000 . 4.750 4.441 3.900 4.783 0.033 20 0 "[ . 1 . 2]" 1
274 1 17 LEU HG 1 19 ASP H 5.000 . 6.000 5.759 5.353 6.025 0.025 19 0 "[ . 1 . 2]" 1
275 1 17 LEU MD1 1 19 ASP H 5.000 . 6.000 4.516 3.434 5.468 . 0 0 "[ . 1 . 2]" 1
276 1 17 LEU MD2 1 19 ASP H 5.000 . 6.000 5.049 4.338 5.731 . 0 0 "[ . 1 . 2]" 1
277 1 19 ASP H 1 21 ASP H 5.000 . 6.000 4.961 4.655 5.137 . 0 0 "[ . 1 . 2]" 1
278 1 19 ASP HA 1 21 ASP H 4.000 . 4.750 4.452 4.065 4.666 . 0 0 "[ . 1 . 2]" 1
279 1 19 ASP QB 1 21 ASP H 3.000 . 3.500 2.769 2.399 3.125 . 0 0 "[ . 1 . 2]" 1
280 1 20 ILE H 1 22 THR H 5.000 . 6.000 4.309 4.076 4.552 . 0 0 "[ . 1 . 2]" 1
281 1 20 ILE HA 1 22 THR H 5.000 . 6.000 4.472 4.286 4.639 . 0 0 "[ . 1 . 2]" 1
282 1 20 ILE MG 1 22 THR H 5.000 . 6.000 4.629 4.208 5.334 . 0 0 "[ . 1 . 2]" 1
283 1 21 ASP HA 1 23 LEU H 4.000 . 4.750 4.336 4.204 4.565 . 0 0 "[ . 1 . 2]" 1
284 1 21 ASP QB 1 23 LEU H 4.000 . 4.750 4.428 4.365 4.492 . 0 0 "[ . 1 . 2]" 1
285 1 22 THR H 1 24 GLN H 5.000 . 6.000 4.058 3.997 4.268 . 0 0 "[ . 1 . 2]" 1
286 1 22 THR HA 1 24 GLN H 4.000 . 4.750 4.353 4.230 4.623 . 0 0 "[ . 1 . 2]" 1
287 1 22 THR MG 1 24 GLN H 5.000 . 6.000 4.918 4.241 5.556 . 0 0 "[ . 1 . 2]" 1
288 1 23 LEU H 1 25 ILE H 5.000 . 6.000 4.203 4.048 4.374 . 0 0 "[ . 1 . 2]" 1
289 1 24 GLN HA 1 26 HIS H 5.000 . 6.000 4.285 4.138 4.507 . 0 0 "[ . 1 . 2]" 1
290 1 24 GLN HB3 1 26 HIS H 5.000 . 6.000 5.196 5.026 5.436 . 0 0 "[ . 1 . 2]" 1
291 1 24 GLN HB2 1 26 HIS H 5.000 . 6.000 5.045 4.789 5.362 . 0 0 "[ . 1 . 2]" 1
292 1 25 ILE H 1 27 VAL H 5.000 . 6.000 4.474 4.367 4.557 . 0 0 "[ . 1 . 2]" 1
293 1 25 ILE H 1 27 VAL MG2 5.000 . 6.000 5.217 5.004 5.532 . 0 0 "[ . 1 . 2]" 1
294 1 25 ILE MG 1 27 VAL H 5.000 . 6.000 5.447 5.354 5.521 . 0 0 "[ . 1 . 2]" 1
295 1 26 HIS H 1 28 MET H 4.000 . 4.750 3.849 3.760 4.145 . 0 0 "[ . 1 . 2]" 1
296 1 26 HIS HB3 1 28 MET H 5.000 . 6.000 4.693 4.629 4.984 . 0 0 "[ . 1 . 2]" 1
297 1 26 HIS HD2 1 28 MET H 5.000 . 6.000 5.796 5.568 6.007 0.007 7 0 "[ . 1 . 2]" 1
298 1 27 VAL H 1 29 ASP H 5.000 . 6.000 4.238 4.105 4.521 . 0 0 "[ . 1 . 2]" 1
299 1 27 VAL HA 1 29 ASP H 5.000 . 6.000 4.096 3.828 4.542 . 0 0 "[ . 1 . 2]" 1
300 1 10 CYS H 1 13 CYS H 5.000 . 6.000 5.388 5.206 5.598 . 0 0 "[ . 1 . 2]" 1
301 1 10 CYS HB3 1 13 CYS H 3.000 . 3.500 3.347 3.171 3.516 0.016 5 0 "[ . 1 . 2]" 1
302 1 10 CYS HB2 1 13 CYS H 4.000 . 4.750 4.661 4.527 4.750 0.000 1 0 "[ . 1 . 2]" 1
303 1 11 PRO HA 1 14 GLY H 5.000 . 6.000 4.556 4.113 4.812 . 0 0 "[ . 1 . 2]" 1
304 1 19 ASP H 1 22 THR H 5.000 . 6.000 3.694 3.360 3.944 . 0 0 "[ . 1 . 2]" 1
305 1 19 ASP H 1 22 THR HB 3.000 . 3.500 3.533 3.510 3.576 0.076 10 0 "[ . 1 . 2]" 1
306 1 19 ASP H 1 22 THR MG 5.000 . 6.000 2.777 1.769 3.722 0.031 20 0 "[ . 1 . 2]" 1
307 1 19 ASP QB 1 22 THR H 5.000 . 6.000 3.710 3.417 4.027 . 0 0 "[ . 1 . 2]" 1
308 1 20 ILE H 1 23 LEU HB3 4.000 . 4.750 4.342 4.132 4.771 0.021 10 0 "[ . 1 . 2]" 1
309 1 20 ILE HA 1 23 LEU H 3.000 . 3.500 3.215 3.064 3.337 . 0 0 "[ . 1 . 2]" 1
310 1 20 ILE HA 1 23 LEU HB3 3.000 . 3.500 1.962 1.910 2.036 . 0 0 "[ . 1 . 2]" 1
311 1 20 ILE HA 1 23 LEU HB2 3.000 . 3.500 3.433 2.535 3.512 0.012 20 0 "[ . 1 . 2]" 1
312 1 20 ILE HA 1 23 LEU HG 3.000 . 3.500 3.533 3.515 3.556 0.056 10 0 "[ . 1 . 2]" 1
313 1 20 ILE HA 1 23 LEU MD2 4.000 . 4.750 2.418 1.993 4.498 . 0 0 "[ . 1 . 2]" 1
314 1 20 ILE MD 1 23 LEU H 5.000 . 6.000 5.361 3.904 6.003 0.003 5 0 "[ . 1 . 2]" 1
315 1 21 ASP HA 1 24 GLN H 4.000 . 4.750 3.564 3.459 3.686 . 0 0 "[ . 1 . 2]" 1
316 1 21 ASP HA 1 24 GLN HB3 4.000 . 4.750 4.296 4.133 4.537 . 0 0 "[ . 1 . 2]" 1
317 1 21 ASP HA 1 24 GLN HB2 3.000 . 3.500 2.781 2.639 2.933 . 0 0 "[ . 1 . 2]" 1
318 1 22 THR HA 1 25 ILE H 4.000 . 4.750 3.626 3.505 3.766 . 0 0 "[ . 1 . 2]" 1
319 1 22 THR HA 1 25 ILE HB 3.000 . 3.500 3.325 3.036 3.503 0.003 6 0 "[ . 1 . 2]" 1
320 1 22 THR MG 1 25 ILE H 5.000 . 6.000 5.209 4.934 5.365 . 0 0 "[ . 1 . 2]" 1
321 1 23 LEU HA 1 26 HIS H 3.000 . 3.500 3.370 3.056 3.500 . 0 0 "[ . 1 . 2]" 1
322 1 23 LEU HA 1 26 HIS HB3 3.000 . 3.500 2.616 2.286 2.841 . 0 0 "[ . 1 . 2]" 1
323 1 23 LEU HA 1 26 HIS HB2 4.000 . 4.750 3.398 2.881 3.648 . 0 0 "[ . 1 . 2]" 1
324 1 23 LEU HG 1 26 HIS H 5.000 . 6.000 5.330 5.075 6.093 0.093 10 0 "[ . 1 . 2]" 1
325 1 23 LEU HG 1 26 HIS HD2 5.000 . 6.000 6.009 6.002 6.019 0.019 8 0 "[ . 1 . 2]" 1
326 1 23 LEU MD1 1 26 HIS H 5.000 . 6.000 4.271 3.920 4.515 . 0 0 "[ . 1 . 2]" 1
327 1 23 LEU MD1 1 26 HIS HD2 4.000 . 4.750 3.401 3.273 4.751 0.001 10 0 "[ . 1 . 2]" 1
328 1 23 LEU MD2 1 26 HIS HD2 5.000 . 6.000 5.763 3.102 6.007 0.007 18 0 "[ . 1 . 2]" 1
329 1 24 GLN H 1 27 VAL H 5.000 . 6.000 4.905 4.732 5.031 . 0 0 "[ . 1 . 2]" 1
330 1 24 GLN HA 1 27 VAL H 4.000 . 4.750 3.784 3.615 3.919 . 0 0 "[ . 1 . 2]" 1
331 1 24 GLN HA 1 27 VAL HB 3.000 . 3.500 3.323 3.136 3.479 . 0 0 "[ . 1 . 2]" 1
332 1 24 GLN HA 1 27 VAL MG1 4.000 . 4.750 4.665 4.525 4.762 0.012 10 0 "[ . 1 . 2]" 1
333 1 24 GLN HA 1 27 VAL MG2 4.000 . 4.750 3.315 3.004 3.836 . 0 0 "[ . 1 . 2]" 1
334 1 24 GLN HE21 1 27 VAL HB 5.000 . 6.000 4.949 3.839 5.834 . 0 0 "[ . 1 . 2]" 1
335 1 24 GLN HE21 1 27 VAL MG1 5.000 . 6.000 5.288 4.458 5.983 . 0 0 "[ . 1 . 2]" 1
336 1 24 GLN HE21 1 27 VAL MG2 5.000 . 6.000 4.581 3.441 5.511 . 0 0 "[ . 1 . 2]" 1
337 1 25 ILE HA 1 28 MET H 4.000 . 4.750 3.616 3.491 3.873 . 0 0 "[ . 1 . 2]" 1
338 1 25 ILE HA 1 28 MET QB 4.000 . 4.750 2.646 2.321 3.751 . 0 0 "[ . 1 . 2]" 1
339 1 25 ILE MG 1 28 MET H 5.000 . 6.000 4.706 4.524 5.023 . 0 0 "[ . 1 . 2]" 1
340 1 26 HIS HA 1 29 ASP QB 4.000 . 4.750 3.576 3.038 4.075 . 0 0 "[ . 1 . 2]" 1
341 1 27 VAL HA 1 30 CYS HB3 3.000 . 3.500 2.353 2.122 2.499 . 0 0 "[ . 1 . 2]" 1
342 1 27 VAL HA 1 30 CYS HB2 3.000 . 3.500 2.840 2.436 3.517 0.017 5 0 "[ . 1 . 2]" 1
343 1 10 CYS H 1 14 GLY H 5.000 . 6.000 4.154 3.818 4.381 . 0 0 "[ . 1 . 2]" 1
344 1 10 CYS H 1 14 GLY QA 5.000 . 6.000 3.772 3.333 4.324 . 0 0 "[ . 1 . 2]" 1
345 1 10 CYS HA 1 14 GLY H 5.000 . 6.000 4.758 4.652 4.882 . 0 0 "[ . 1 . 2]" 1
346 1 10 CYS HB3 1 14 GLY H 3.000 . 3.500 2.552 2.327 2.807 . 0 0 "[ . 1 . 2]" 1
347 1 10 CYS HB2 1 14 GLY H 4.000 . 4.750 4.273 4.081 4.472 . 0 0 "[ . 1 . 2]" 1
348 1 18 PRO QD 1 22 THR MG 4.000 . 4.750 2.548 1.778 3.883 0.022 14 0 "[ . 1 . 2]" 1
349 1 19 ASP H 1 23 LEU H 4.000 . 4.750 3.860 3.381 4.287 . 0 0 "[ . 1 . 2]" 1
350 1 20 ILE HA 1 24 GLN H 4.000 . 4.750 3.698 3.543 3.810 . 0 0 "[ . 1 . 2]" 1
351 1 20 ILE MG 1 24 GLN HE21 5.000 . 6.000 4.541 2.371 5.656 . 0 0 "[ . 1 . 2]" 1
352 1 20 ILE MD 1 24 GLN HE21 5.000 . 6.000 5.000 2.782 6.004 0.004 14 0 "[ . 1 . 2]" 1
353 1 21 ASP HA 1 25 ILE H 5.000 . 6.000 4.492 4.267 4.747 . 0 0 "[ . 1 . 2]" 1
354 1 22 THR HA 1 26 HIS H 4.000 . 4.750 4.433 3.922 4.752 0.002 10 0 "[ . 1 . 2]" 1
355 1 23 LEU HA 1 27 VAL H 5.000 . 6.000 3.929 3.615 4.114 . 0 0 "[ . 1 . 2]" 1
356 1 23 LEU HB3 1 27 VAL H 5.000 . 6.000 5.900 5.478 6.006 0.006 9 0 "[ . 1 . 2]" 1
357 1 23 LEU HG 1 27 VAL H 5.000 . 6.000 4.614 4.312 5.594 . 0 0 "[ . 1 . 2]" 1
358 1 23 LEU MD1 1 27 VAL H 5.000 . 6.000 3.157 2.850 3.415 . 0 0 "[ . 1 . 2]" 1
359 1 23 LEU MD2 1 27 VAL H 5.000 . 6.000 5.456 2.882 5.789 . 0 0 "[ . 1 . 2]" 1
360 1 24 GLN HA 1 28 MET H 5.000 . 6.000 4.209 4.007 4.417 . 0 0 "[ . 1 . 2]" 1
361 1 26 HIS HD2 1 30 CYS HA 5.000 . 6.000 5.992 5.761 6.030 0.030 12 0 "[ . 1 . 2]" 1
362 1 26 HIS HD2 1 30 CYS HB3 4.000 . 4.750 4.217 3.130 4.752 0.002 17 0 "[ . 1 . 2]" 1
363 1 26 HIS HD2 1 30 CYS HB2 4.000 . 4.750 3.639 3.357 3.824 . 0 0 "[ . 1 . 2]" 1
364 1 26 HIS HE1 1 30 CYS HA 5.000 . 6.000 5.173 4.585 6.004 0.004 5 0 "[ . 1 . 2]" 1
365 1 26 HIS HE1 1 30 CYS HB3 5.000 . 6.000 5.558 4.762 6.002 0.002 3 0 "[ . 1 . 2]" 1
366 1 26 HIS HE1 1 30 CYS HB2 5.000 . 6.000 4.165 3.933 4.569 . 0 0 "[ . 1 . 2]" 1
367 1 27 VAL HA 1 31 ILE H 5.000 . 6.000 5.804 5.350 5.974 . 0 0 "[ . 1 . 2]" 1
368 1 7 ILE MG 1 16 VAL HA 5.000 . 6.000 5.143 3.292 6.004 0.004 17 0 "[ . 1 . 2]" 1
369 1 7 ILE MG 1 16 VAL MG2 5.000 . 6.000 5.079 3.685 5.997 . 0 0 "[ . 1 . 2]" 1
370 1 8 HIS H 1 16 VAL MG1 5.000 . 6.000 4.711 3.926 5.415 . 0 0 "[ . 1 . 2]" 1
371 1 8 HIS H 1 17 LEU H 5.000 . 6.000 4.403 3.423 5.302 . 0 0 "[ . 1 . 2]" 1
372 1 8 HIS HB3 1 17 LEU H 5.000 . 6.000 4.800 3.135 5.925 . 0 0 "[ . 1 . 2]" 1
373 1 8 HIS HB2 1 17 LEU H 4.000 . 4.750 3.896 2.956 4.784 0.034 20 0 "[ . 1 . 2]" 1
374 1 8 HIS HD2 1 18 PRO HA 5.000 . 6.000 5.331 4.332 6.040 0.040 17 0 "[ . 1 . 2]" 1
375 1 8 HIS HD2 1 19 ASP H 5.000 . 6.000 4.234 3.486 5.039 . 0 0 "[ . 1 . 2]" 1
376 1 8 HIS HD2 1 19 ASP HA 3.000 . 3.500 2.239 1.949 2.992 . 0 0 "[ . 1 . 2]" 1
377 1 8 HIS HD2 1 19 ASP QB 4.000 . 4.750 3.953 3.621 4.542 . 0 0 "[ . 1 . 2]" 1
378 1 8 HIS HD2 1 20 ILE H 5.000 . 6.000 3.252 2.680 3.886 . 0 0 "[ . 1 . 2]" 1
379 1 8 HIS HD2 1 20 ILE HA 5.000 . 6.000 3.892 3.125 4.825 . 0 0 "[ . 1 . 2]" 1
380 1 8 HIS HD2 1 20 ILE HB 5.000 . 6.000 4.579 3.515 5.973 . 0 0 "[ . 1 . 2]" 1
381 1 8 HIS HD2 1 20 ILE MG 5.000 . 6.000 5.154 4.320 5.905 . 0 0 "[ . 1 . 2]" 1
382 1 8 HIS HD2 1 20 ILE MD 5.000 . 6.000 4.048 1.959 5.721 . 0 0 "[ . 1 . 2]" 1
383 1 8 HIS HA 1 23 LEU MD2 5.000 . 6.000 3.333 1.824 4.942 . 0 0 "[ . 1 . 2]" 1
384 1 8 HIS HB3 1 23 LEU H 5.000 . 6.000 5.382 4.097 6.009 0.009 11 0 "[ . 1 . 2]" 1
385 1 8 HIS HB3 1 23 LEU HB2 4.000 . 4.750 3.201 2.573 3.798 . 0 0 "[ . 1 . 2]" 1
386 1 8 HIS HB3 1 23 LEU MD2 4.000 . 4.750 2.343 1.813 3.818 . 0 0 "[ . 1 . 2]" 1
387 1 8 HIS HB2 1 23 LEU MD2 5.000 . 6.000 3.201 1.982 4.791 . 0 0 "[ . 1 . 2]" 1
388 1 8 HIS HD2 1 23 LEU MD1 5.000 . 6.000 5.967 5.548 6.025 0.025 20 0 "[ . 1 . 2]" 1
389 1 8 HIS HD2 1 23 LEU MD2 5.000 . 6.000 4.051 3.300 6.017 0.017 10 0 "[ . 1 . 2]" 1
390 1 9 SER QB 1 14 GLY H 5.000 . 6.000 5.520 5.023 5.997 . 0 0 "[ . 1 . 2]" 1
391 1 9 SER HA 1 16 VAL HA 3.000 . 3.500 3.000 2.658 3.503 0.003 3 0 "[ . 1 . 2]" 1
392 1 9 SER QB 1 16 VAL MG1 5.000 . 6.000 4.230 3.215 5.064 . 0 0 "[ . 1 . 2]" 1
393 1 9 SER QB 1 16 VAL MG2 4.000 . 4.750 4.122 2.988 4.755 0.005 19 0 "[ . 1 . 2]" 1
394 1 9 SER H 1 17 LEU HB3 5.000 . 6.000 5.994 5.847 6.073 0.073 20 0 "[ . 1 . 2]" 1
395 1 9 SER HA 1 17 LEU H 4.000 . 4.750 2.747 2.215 3.135 . 0 0 "[ . 1 . 2]" 1
396 1 9 SER HA 1 17 LEU MD2 5.000 . 6.000 3.936 2.327 4.899 . 0 0 "[ . 1 . 2]" 1
397 1 9 SER QB 1 17 LEU H 5.000 . 6.000 4.091 3.277 4.631 . 0 0 "[ . 1 . 2]" 1
398 1 9 SER QB 1 17 LEU MD2 5.000 . 6.000 5.300 3.867 6.022 0.022 17 0 "[ . 1 . 2]" 1
399 1 9 SER H 1 23 LEU MD2 5.000 . 6.000 3.485 2.319 4.630 . 0 0 "[ . 1 . 2]" 1
400 1 9 SER QB 1 23 LEU MD2 5.000 . 6.000 5.379 4.425 5.847 . 0 0 "[ . 1 . 2]" 1
401 1 10 CYS H 1 15 GLU H 4.000 . 4.750 3.176 2.370 3.838 . 0 0 "[ . 1 . 2]" 1
402 1 10 CYS H 1 15 GLU HA 5.000 . 6.000 4.790 4.562 5.069 . 0 0 "[ . 1 . 2]" 1
403 1 10 CYS H 1 15 GLU QB 5.000 . 6.000 3.818 3.383 4.324 . 0 0 "[ . 1 . 2]" 1
404 1 10 CYS HB3 1 15 GLU H 3.000 . 3.500 2.090 1.977 2.557 . 0 0 "[ . 1 . 2]" 1
405 1 10 CYS HB2 1 15 GLU H 4.000 . 4.750 3.628 3.333 4.141 . 0 0 "[ . 1 . 2]" 1
406 1 10 CYS H 1 16 VAL HA 4.000 . 4.750 4.107 3.691 4.522 . 0 0 "[ . 1 . 2]" 1
407 1 10 CYS H 1 16 VAL MG2 5.000 . 6.000 5.285 4.927 5.606 . 0 0 "[ . 1 . 2]" 1
408 1 10 CYS H 1 17 LEU H 4.000 . 4.750 4.174 3.640 4.754 0.004 9 0 "[ . 1 . 2]" 1
409 1 10 CYS H 1 17 LEU HG 4.000 . 4.750 4.116 3.202 4.765 0.015 12 0 "[ . 1 . 2]" 1
410 1 10 CYS H 1 17 LEU MD1 5.000 . 6.000 3.886 2.020 5.742 . 0 0 "[ . 1 . 2]" 1
411 1 10 CYS H 1 17 LEU MD2 5.000 . 6.000 3.628 2.324 4.623 . 0 0 "[ . 1 . 2]" 1
412 1 10 CYS HA 1 17 LEU MD2 5.000 . 6.000 4.644 3.668 5.421 . 0 0 "[ . 1 . 2]" 1
413 1 10 CYS HB3 1 17 LEU MD2 5.000 . 6.000 4.011 3.062 4.983 . 0 0 "[ . 1 . 2]" 1
414 1 10 CYS HB2 1 17 LEU MD2 5.000 . 6.000 3.043 2.169 3.868 . 0 0 "[ . 1 . 2]" 1
415 1 10 CYS H 1 23 LEU MD1 5.000 . 6.000 4.090 3.472 5.955 . 0 0 "[ . 1 . 2]" 1
416 1 10 CYS HA 1 23 LEU MD1 4.000 . 4.750 3.096 2.402 4.742 . 0 0 "[ . 1 . 2]" 1
417 1 10 CYS HA 1 23 LEU MD2 5.000 . 6.000 4.493 3.120 4.892 . 0 0 "[ . 1 . 2]" 1
418 1 10 CYS H 1 26 HIS HD2 4.000 . 4.750 4.760 4.695 4.791 0.041 17 0 "[ . 1 . 2]" 1
419 1 10 CYS HA 1 26 HIS HD2 5.000 . 6.000 4.002 3.625 4.173 . 0 0 "[ . 1 . 2]" 1
420 1 10 CYS HB3 1 26 HIS HD2 3.000 . 3.500 3.449 3.234 3.510 0.010 8 0 "[ . 1 . 2]" 1
421 1 10 CYS HB3 1 26 HIS HE1 5.000 . 6.000 5.105 4.625 5.694 . 0 0 "[ . 1 . 2]" 1
422 1 10 CYS HB2 1 26 HIS HD2 3.000 . 3.500 2.159 1.988 2.256 . 0 0 "[ . 1 . 2]" 1
423 1 10 CYS HB2 1 26 HIS HE1 5.000 . 6.000 5.130 4.663 5.579 . 0 0 "[ . 1 . 2]" 1
424 1 10 CYS HA 1 27 VAL MG1 5.000 . 6.000 4.973 4.167 5.623 . 0 0 "[ . 1 . 2]" 1
425 1 10 CYS HA 1 27 VAL MG2 5.000 . 6.000 3.410 2.583 3.802 . 0 0 "[ . 1 . 2]" 1
426 1 11 PRO QD 1 23 LEU MD1 5.000 . 6.000 3.496 2.717 4.696 . 0 0 "[ . 1 . 2]" 1
427 1 11 PRO QD 1 26 HIS HD2 5.000 . 6.000 4.850 4.131 5.203 . 0 0 "[ . 1 . 2]" 1
428 1 11 PRO QD 1 27 VAL MG1 5.000 . 6.000 3.848 2.502 4.517 . 0 0 "[ . 1 . 2]" 1
429 1 11 PRO QD 1 27 VAL MG2 3.000 . 3.500 3.142 1.909 3.523 0.023 20 0 "[ . 1 . 2]" 1
430 1 12 LYS H 1 27 VAL MG1 5.000 . 6.000 4.908 3.572 5.918 . 0 0 "[ . 1 . 2]" 1
431 1 12 LYS H 1 31 ILE MG 5.000 . 6.000 5.980 5.806 6.025 0.025 5 0 "[ . 1 . 2]" 1
432 1 15 GLU H 1 26 HIS HE1 5.000 . 6.000 5.357 4.603 5.851 . 0 0 "[ . 1 . 2]" 1
433 1 15 GLU QB 1 26 HIS HD2 5.000 . 6.000 4.119 3.602 4.752 . 0 0 "[ . 1 . 2]" 1
434 1 15 GLU QB 1 26 HIS HE1 4.000 . 4.750 3.332 2.513 4.082 . 0 0 "[ . 1 . 2]" 1
435 1 15 GLU QG 1 26 HIS HE1 4.000 . 4.750 3.624 2.146 4.527 . 0 0 "[ . 1 . 2]" 1
436 1 17 LEU HA 1 22 THR MG 5.000 . 6.000 4.114 2.187 5.988 . 0 0 "[ . 1 . 2]" 1
437 1 17 LEU HB3 1 22 THR HB 4.000 . 4.750 4.341 3.526 4.756 0.006 10 0 "[ . 1 . 2]" 1
438 1 17 LEU MD2 1 22 THR HB 5.000 . 6.000 4.746 3.405 6.044 0.044 10 0 "[ . 1 . 2]" 1
439 1 17 LEU MD2 1 22 THR MG 5.000 . 6.000 3.978 1.792 6.014 0.014 6 0 "[ . 1 . 2]" 1
440 1 17 LEU HB3 1 23 LEU H 4.000 . 4.750 3.494 3.095 3.837 . 0 0 "[ . 1 . 2]" 1
441 1 17 LEU HB3 1 23 LEU HA 3.000 . 3.500 3.168 2.907 3.523 0.023 19 0 "[ . 1 . 2]" 1
442 1 17 LEU HB2 1 23 LEU H 5.000 . 6.000 4.716 4.383 5.066 . 0 0 "[ . 1 . 2]" 1
443 1 17 LEU MD1 1 23 LEU H 5.000 . 6.000 3.696 3.154 4.496 . 0 0 "[ . 1 . 2]" 1
444 1 17 LEU MD2 1 23 LEU H 5.000 . 6.000 4.404 2.970 5.529 . 0 0 "[ . 1 . 2]" 1
445 1 17 LEU MD2 1 23 LEU HA 5.000 . 6.000 2.744 1.827 3.641 . 0 0 "[ . 1 . 2]" 1
446 1 17 LEU MD2 1 23 LEU HB2 5.000 . 6.000 3.438 2.581 4.433 . 0 0 "[ . 1 . 2]" 1
447 1 17 LEU MD2 1 23 LEU MD1 5.000 . 6.000 3.217 2.440 5.079 . 0 0 "[ . 1 . 2]" 1
448 1 17 LEU MD2 1 23 LEU MD2 5.000 . 6.000 4.446 2.829 5.119 . 0 0 "[ . 1 . 2]" 1
449 1 17 LEU MD1 1 26 HIS H 5.000 . 6.000 4.196 3.302 5.310 . 0 0 "[ . 1 . 2]" 1
450 1 17 LEU MD1 1 26 HIS HD2 5.000 . 6.000 3.692 2.697 5.334 . 0 0 "[ . 1 . 2]" 1
451 1 17 LEU MD1 1 26 HIS HE1 5.000 . 6.000 5.533 4.890 6.006 0.006 20 0 "[ . 1 . 2]" 1
452 1 17 LEU MD2 1 26 HIS H 5.000 . 6.000 4.517 3.663 5.408 . 0 0 "[ . 1 . 2]" 1
453 1 17 LEU MD2 1 26 HIS HB3 5.000 . 6.000 2.868 2.080 3.809 . 0 0 "[ . 1 . 2]" 1
454 1 17 LEU MD2 1 26 HIS HB2 5.000 . 6.000 2.961 2.150 3.796 . 0 0 "[ . 1 . 2]" 1
455 1 17 LEU MD2 1 26 HIS HD2 5.000 . 6.000 3.144 2.538 4.104 . 0 0 "[ . 1 . 2]" 1
456 1 17 LEU MD2 1 26 HIS HE1 5.000 . 6.000 4.535 3.908 5.103 . 0 0 "[ . 1 . 2]" 1
457 1 17 LEU MD1 1 27 VAL H 5.000 . 6.000 4.490 3.914 5.581 . 0 0 "[ . 1 . 2]" 1
458 1 17 LEU MD2 1 27 VAL H 5.000 . 6.000 4.702 4.000 5.670 . 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 6
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 13.668
_Distance_constraint_stats_list.Viol_max 0.044
_Distance_constraint_stats_list.Viol_rms 0.0076
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0110
_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 10 CYS 0.231 0.044 5 0 "[ . 1 . 2]"
1 13 CYS 0.255 0.022 17 0 "[ . 1 . 2]"
1 26 HIS 0.343 0.025 17 0 "[ . 1 . 2]"
1 30 CYS 0.538 0.044 5 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 10 CYS SG 1 13 CYS SG 3.750 3.550 3.950 3.761 3.549 3.956 0.006 11 0 "[ . 1 . 2]" 2
2 1 10 CYS SG 1 30 CYS SG 3.750 3.550 3.950 3.862 3.592 3.994 0.044 5 0 "[ . 1 . 2]" 2
3 1 10 CYS SG 1 26 HIS NE2 3.450 3.250 3.650 3.296 3.235 3.647 0.015 17 0 "[ . 1 . 2]" 2
4 1 13 CYS SG 1 30 CYS SG 3.750 3.550 3.950 3.950 3.756 3.967 0.017 5 0 "[ . 1 . 2]" 2
5 1 13 CYS SG 1 26 HIS NE2 3.450 3.250 3.650 3.548 3.243 3.672 0.022 17 0 "[ . 1 . 2]" 2
6 1 26 HIS NE2 1 30 CYS SG 3.450 3.250 3.650 3.607 3.287 3.675 0.025 17 0 "[ . 1 . 2]" 2
stop_
save_
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