NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392420 |
1pyc   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pyc
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 352
_Distance_constraint_stats_list.Viol_count 643
_Distance_constraint_stats_list.Viol_total 866.448
_Distance_constraint_stats_list.Viol_max 0.840
_Distance_constraint_stats_list.Viol_rms 0.0530
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0109
_Distance_constraint_stats_list.Viol_average_violations_only 0.0898
_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 5 ILE 0.901 0.135 5 0 "[ . 1 .]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 7 LEU 1.269 0.798 6 1 "[ .+ 1 .]"
1 8 SER 0.150 0.049 13 0 "[ . 1 .]"
1 9 CYS 2.064 0.201 7 0 "[ . 1 .]"
1 10 THR 0.035 0.019 9 0 "[ . 1 .]"
1 11 ILE 1.582 0.122 11 0 "[ . 1 .]"
1 12 CYS 5.640 0.262 1 0 "[ . 1 .]"
1 13 ARG 0.390 0.046 10 0 "[ . 1 .]"
1 14 LYS 3.790 0.565 4 6 "[* +.-* ** .]"
1 15 ARG 0.904 0.056 6 0 "[ . 1 .]"
1 16 LYS 0.985 0.059 2 0 "[ . 1 .]"
1 17 VAL 2.822 0.202 13 0 "[ . 1 .]"
1 18 LYS 1.213 0.273 7 0 "[ . 1 .]"
1 19 CYS 0.942 0.068 1 0 "[ . 1 .]"
1 20 ASP 0.311 0.051 9 0 "[ . 1 .]"
1 21 LYS 0.818 0.124 9 0 "[ . 1 .]"
1 22 LEU 0.851 0.132 10 0 "[ . 1 .]"
1 23 ARG 0.433 0.268 5 0 "[ . 1 .]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 25 HIS 7.299 0.840 10 6 "[ ***. * + - .]"
1 26 CYS 4.797 0.840 10 6 "[ ***. * + - .]"
1 27 GLN 1.306 0.132 10 0 "[ . 1 .]"
1 28 GLN 4.757 0.571 15 5 "[ ** *- +]"
1 29 CYS 1.824 0.145 8 0 "[ . 1 .]"
1 30 THR 0.822 0.148 7 0 "[ . 1 .]"
1 31 LYS 2.417 0.150 10 0 "[ . 1 .]"
1 32 THR 1.048 0.276 9 0 "[ . 1 .]"
1 33 GLY 0.488 0.076 8 0 "[ . 1 .]"
1 34 VAL 5.451 0.533 4 3 "[* +. - .]"
1 35 ALA 3.380 0.153 8 0 "[ . 1 .]"
1 36 HIS 5.562 0.557 9 4 "[* * . +1 -.]"
1 37 LEU 11.235 0.557 9 6 "[* **. +* -.]"
1 38 CYS 3.082 0.169 8 0 "[ . 1 .]"
1 39 HIS 0.614 0.063 8 0 "[ . 1 .]"
1 40 TYR 1.347 0.135 8 0 "[ . 1 .]"
1 41 MET 5.212 0.798 6 1 "[ .+ 1 .]"
1 42 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 44 THR 0.000 0.000 . 0 "[ . 1 .]"
1 45 TRP 0.000 0.000 . 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 ILE HA 1 5 ILE HB 2.800 . 2.800 2.730 2.438 2.935 0.135 5 0 "[ . 1 .]" 1
2 1 5 ILE HA 1 6 PRO QD 5.000 . 5.000 2.921 1.976 3.636 . 0 0 "[ . 1 .]" 1
3 1 5 ILE MG 1 6 PRO HD2 5.000 . 5.000 3.586 2.482 4.171 . 0 0 "[ . 1 .]" 1
4 1 5 ILE MG 1 6 PRO HD3 5.000 . 5.000 3.275 1.993 4.214 . 0 0 "[ . 1 .]" 1
5 1 7 LEU H 1 7 LEU HG 3.500 . 3.500 2.950 2.452 3.587 0.087 7 0 "[ . 1 .]" 1
6 1 7 LEU H 1 8 SER H 5.000 . 5.000 4.496 4.217 4.575 . 0 0 "[ . 1 .]" 1
7 1 7 LEU HA 1 8 SER H 2.500 . 2.500 2.260 2.054 2.504 0.004 1 0 "[ . 1 .]" 1
8 1 7 LEU QB 1 8 SER H 5.000 . 5.000 2.489 2.116 3.039 . 0 0 "[ . 1 .]" 1
9 1 7 LEU QB 1 40 TYR QD 5.000 . 5.000 3.760 3.367 3.974 . 0 0 "[ . 1 .]" 1
10 1 7 LEU MD1 1 8 SER H 5.000 . 5.000 3.871 2.904 4.192 . 0 0 "[ . 1 .]" 1
11 1 7 LEU MD1 1 41 MET H 4.000 . 4.000 3.495 2.815 4.798 0.798 6 1 "[ .+ 1 .]" 1
12 1 7 LEU MD2 1 8 SER H 5.000 . 5.000 3.496 2.677 4.192 . 0 0 "[ . 1 .]" 1
13 1 7 LEU HG 1 8 SER H 5.000 . 5.000 4.873 4.534 5.049 0.049 13 0 "[ . 1 .]" 1
14 1 8 SER HA 1 9 CYS H 5.000 . 5.000 2.432 2.308 2.579 . 0 0 "[ . 1 .]" 1
15 1 8 SER HA 1 40 TYR QE 5.000 . 5.000 4.479 4.266 4.549 . 0 0 "[ . 1 .]" 1
16 1 8 SER QB 1 9 CYS H 5.000 . 5.000 2.773 2.223 3.582 . 0 0 "[ . 1 .]" 1
17 1 8 SER QB 1 12 CYS HB3 5.000 . 5.000 3.723 2.694 4.823 . 0 0 "[ . 1 .]" 1
18 1 8 SER QB 1 13 ARG HD2 5.000 . 5.000 3.795 2.496 4.457 . 0 0 "[ . 1 .]" 1
19 1 8 SER QB 1 19 CYS H 5.000 . 5.000 3.806 3.139 4.213 . 0 0 "[ . 1 .]" 1
20 1 8 SER QB 1 19 CYS HB2 5.000 . 5.000 2.888 2.179 4.470 . 0 0 "[ . 1 .]" 1
21 1 8 SER QB 1 19 CYS HB3 5.000 . 5.000 3.055 2.179 3.582 . 0 0 "[ . 1 .]" 1
22 1 9 CYS H 1 9 CYS HB2 4.000 . 4.000 3.247 2.364 3.811 . 0 0 "[ . 1 .]" 1
23 1 9 CYS H 1 9 CYS HB3 3.500 . 3.500 3.078 2.435 3.701 0.201 7 0 "[ . 1 .]" 1
24 1 9 CYS H 1 12 CYS H 5.000 . 5.000 3.808 3.579 4.174 . 0 0 "[ . 1 .]" 1
25 1 9 CYS H 1 12 CYS HB3 5.000 . 5.000 3.823 3.455 4.311 . 0 0 "[ . 1 .]" 1
26 1 9 CYS H 1 19 CYS H 5.000 . 5.000 5.036 4.987 5.068 0.068 1 0 "[ . 1 .]" 1
27 1 9 CYS H 1 19 CYS HB2 4.000 . 4.000 2.857 2.636 3.438 . 0 0 "[ . 1 .]" 1
28 1 9 CYS H 1 19 CYS HB3 4.000 . 4.000 3.433 2.568 4.013 0.013 12 0 "[ . 1 .]" 1
29 1 9 CYS H 1 40 TYR QE 5.000 . 5.000 4.213 4.018 4.457 . 0 0 "[ . 1 .]" 1
30 1 9 CYS HA 1 10 THR H 5.000 . 5.000 2.548 2.381 2.672 . 0 0 "[ . 1 .]" 1
31 1 9 CYS HA 1 40 TYR HA 2.800 . 2.800 2.069 1.987 2.216 . 0 0 "[ . 1 .]" 1
32 1 9 CYS HA 1 40 TYR QD 5.000 . 5.000 3.381 2.800 3.733 . 0 0 "[ . 1 .]" 1
33 1 9 CYS HB2 1 10 THR H 5.000 . 5.000 2.652 2.104 3.571 . 0 0 "[ . 1 .]" 1
34 1 9 CYS HB2 1 39 HIS H 5.000 . 5.000 3.391 2.245 5.013 0.013 7 0 "[ . 1 .]" 1
35 1 9 CYS HB2 1 40 TYR HA 5.000 . 5.000 3.981 2.826 5.044 0.044 13 0 "[ . 1 .]" 1
36 1 9 CYS HB3 1 39 HIS H 5.000 . 5.000 3.594 2.902 4.716 . 0 0 "[ . 1 .]" 1
37 1 9 CYS HB3 1 40 TYR QE 5.000 . 5.000 3.859 2.938 5.135 0.135 13 0 "[ . 1 .]" 1
38 1 9 CYS O 1 13 ARG H 2.200 . 2.200 2.222 2.203 2.246 0.046 10 0 "[ . 1 .]" 1
39 1 9 CYS O 1 13 ARG N 3.200 . 3.200 3.050 2.985 3.158 . 0 0 "[ . 1 .]" 1
40 1 10 THR H 1 11 ILE H 3.000 . 3.000 2.658 2.404 2.827 . 0 0 "[ . 1 .]" 1
41 1 10 THR H 1 12 CYS H 5.000 . 5.000 4.001 3.702 4.214 . 0 0 "[ . 1 .]" 1
42 1 10 THR H 1 39 HIS H 5.000 . 5.000 3.157 2.756 3.547 . 0 0 "[ . 1 .]" 1
43 1 10 THR HA 1 11 ILE H 5.000 . 5.000 3.545 3.473 3.631 . 0 0 "[ . 1 .]" 1
44 1 10 THR HA 1 13 ARG H 5.000 . 5.000 3.695 3.409 3.943 . 0 0 "[ . 1 .]" 1
45 1 10 THR HA 1 13 ARG HB2 5.000 . 5.000 3.904 3.534 4.564 . 0 0 "[ . 1 .]" 1
46 1 10 THR HA 1 13 ARG HB3 5.000 . 5.000 3.573 2.926 3.990 . 0 0 "[ . 1 .]" 1
47 1 10 THR HA 1 14 LYS H 5.000 . 5.000 4.772 4.424 5.019 0.019 9 0 "[ . 1 .]" 1
48 1 10 THR MG 1 39 HIS H 4.000 . 4.000 3.170 2.818 3.353 . 0 0 "[ . 1 .]" 1
49 1 10 THR MG 1 39 HIS HB2 5.000 . 5.000 2.950 2.591 3.257 . 0 0 "[ . 1 .]" 1
50 1 10 THR MG 1 39 HIS HB3 5.000 . 5.000 4.147 3.967 4.194 . 0 0 "[ . 1 .]" 1
51 1 10 THR MG 1 41 MET H 5.000 . 5.000 4.181 4.151 4.197 . 0 0 "[ . 1 .]" 1
52 1 10 THR MG 1 41 MET HG2 5.000 . 5.000 3.061 2.469 3.920 . 0 0 "[ . 1 .]" 1
53 1 10 THR MG 1 41 MET HG3 5.000 . 5.000 3.168 2.354 4.176 . 0 0 "[ . 1 .]" 1
54 1 11 ILE H 1 11 ILE HB 3.500 . 3.500 2.989 2.688 3.189 . 0 0 "[ . 1 .]" 1
55 1 11 ILE H 1 11 ILE HG13 3.500 . 3.500 2.208 1.785 3.358 0.015 5 0 "[ . 1 .]" 1
56 1 11 ILE H 1 12 CYS H 3.000 . 3.000 2.258 2.063 2.452 . 0 0 "[ . 1 .]" 1
57 1 11 ILE H 1 13 ARG H 5.000 . 5.000 3.883 3.637 4.125 . 0 0 "[ . 1 .]" 1
58 1 11 ILE H 1 38 CYS HA 5.000 . 5.000 4.436 3.184 4.946 . 0 0 "[ . 1 .]" 1
59 1 11 ILE H 1 39 HIS H 5.000 . 5.000 4.603 4.296 4.818 . 0 0 "[ . 1 .]" 1
60 1 11 ILE HA 1 11 ILE HB 2.800 . 2.800 2.883 2.831 2.922 0.122 11 0 "[ . 1 .]" 1
61 1 11 ILE HA 1 12 CYS H 5.000 . 5.000 3.573 3.534 3.609 . 0 0 "[ . 1 .]" 1
62 1 11 ILE HA 1 14 LYS H 5.000 . 5.000 3.302 3.106 3.521 . 0 0 "[ . 1 .]" 1
63 1 11 ILE HA 1 14 LYS QB 5.000 . 5.000 2.795 2.259 3.257 . 0 0 "[ . 1 .]" 1
64 1 11 ILE HB 1 12 CYS H 5.000 . 5.000 2.930 2.785 3.034 . 0 0 "[ . 1 .]" 1
65 1 11 ILE MD 1 34 VAL HB 5.000 . 5.000 3.582 2.702 4.222 . 0 0 "[ . 1 .]" 1
66 1 11 ILE MD 1 37 LEU HB2 5.000 . 5.000 2.321 2.074 2.813 . 0 0 "[ . 1 .]" 1
67 1 11 ILE MD 1 37 LEU HB3 5.000 . 5.000 2.799 2.187 3.376 . 0 0 "[ . 1 .]" 1
68 1 11 ILE MD 1 38 CYS HA 5.000 . 5.000 3.117 2.140 3.848 . 0 0 "[ . 1 .]" 1
69 1 11 ILE MD 1 38 CYS HB2 5.000 . 5.000 3.617 2.162 4.184 . 0 0 "[ . 1 .]" 1
70 1 11 ILE HG13 1 38 CYS HA 5.000 . 5.000 3.861 2.544 4.825 . 0 0 "[ . 1 .]" 1
71 1 11 ILE HG13 1 39 HIS H 5.000 . 5.000 4.747 4.410 5.045 0.045 9 0 "[ . 1 .]" 1
72 1 11 ILE MG 1 12 CYS H 5.000 . 5.000 4.130 3.973 4.195 . 0 0 "[ . 1 .]" 1
73 1 11 ILE MG 1 14 LYS H 5.000 . 5.000 4.175 4.090 4.193 . 0 0 "[ . 1 .]" 1
74 1 11 ILE MG 1 15 ARG HD2 5.000 . 5.000 3.823 2.688 4.210 . 0 0 "[ . 1 .]" 1
75 1 11 ILE MG 1 15 ARG HD3 5.000 . 5.000 3.571 3.071 4.193 . 0 0 "[ . 1 .]" 1
76 1 11 ILE MG 1 15 ARG HE 5.000 . 5.000 2.630 1.968 3.891 . 0 0 "[ . 1 .]" 1
77 1 11 ILE MG 1 15 ARG HG2 5.000 . 5.000 2.847 2.229 3.343 . 0 0 "[ . 1 .]" 1
78 1 11 ILE MG 1 15 ARG HG3 5.000 . 5.000 3.663 2.845 4.165 . 0 0 "[ . 1 .]" 1
79 1 11 ILE O 1 15 ARG H 2.200 . 2.200 2.191 2.056 2.225 0.025 9 0 "[ . 1 .]" 1
80 1 11 ILE O 1 15 ARG N 3.200 . 3.200 3.136 3.015 3.170 . 0 0 "[ . 1 .]" 1
81 1 12 CYS H 1 12 CYS HB2 4.000 . 4.000 2.393 2.230 2.547 . 0 0 "[ . 1 .]" 1
82 1 12 CYS H 1 12 CYS HB3 3.500 . 3.500 3.597 3.535 3.668 0.168 13 0 "[ . 1 .]" 1
83 1 12 CYS H 1 13 ARG H 3.000 . 3.000 2.632 2.434 2.765 . 0 0 "[ . 1 .]" 1
84 1 12 CYS HA 1 12 CYS HB2 2.800 . 2.800 3.028 2.936 3.062 0.262 1 0 "[ . 1 .]" 1
85 1 12 CYS HA 1 13 ARG H 5.000 . 5.000 3.531 3.486 3.601 . 0 0 "[ . 1 .]" 1
86 1 12 CYS HA 1 15 ARG H 5.000 . 5.000 3.387 3.046 3.814 . 0 0 "[ . 1 .]" 1
87 1 12 CYS HA 1 16 LYS H 5.000 . 5.000 3.690 3.306 4.000 . 0 0 "[ . 1 .]" 1
88 1 12 CYS HA 1 17 VAL H 5.000 . 5.000 3.479 2.813 3.829 . 0 0 "[ . 1 .]" 1
89 1 12 CYS HA 1 17 VAL MG2 5.000 . 5.000 2.347 2.036 3.611 . 0 0 "[ . 1 .]" 1
90 1 12 CYS HB2 1 17 VAL H 5.000 . 5.000 4.928 4.624 5.202 0.202 13 0 "[ . 1 .]" 1
91 1 12 CYS HB2 1 17 VAL QG 5.000 . 5.000 3.828 3.607 4.768 . 0 0 "[ . 1 .]" 1
92 1 12 CYS HB2 1 19 CYS H 5.000 . 5.000 4.521 3.934 4.994 . 0 0 "[ . 1 .]" 1
93 1 12 CYS HB2 1 19 CYS HB2 3.000 . 3.000 2.680 2.384 2.989 . 0 0 "[ . 1 .]" 1
94 1 12 CYS HB3 1 13 ARG H 5.000 . 5.000 3.930 3.760 4.089 . 0 0 "[ . 1 .]" 1
95 1 12 CYS HB3 1 19 CYS H 5.000 . 5.000 3.543 3.045 4.079 . 0 0 "[ . 1 .]" 1
96 1 12 CYS O 1 16 LYS H 2.200 . 2.200 2.229 2.216 2.254 0.054 13 0 "[ . 1 .]" 1
97 1 12 CYS O 1 16 LYS N 3.200 . 3.200 3.040 3.005 3.085 . 0 0 "[ . 1 .]" 1
98 1 13 ARG H 1 13 ARG HB2 3.500 . 3.500 2.448 2.381 2.549 . 0 0 "[ . 1 .]" 1
99 1 13 ARG H 1 13 ARG HB3 3.500 . 3.500 2.639 2.498 2.799 . 0 0 "[ . 1 .]" 1
100 1 13 ARG HA 1 16 LYS H 3.500 . 3.500 3.465 3.261 3.516 0.016 10 0 "[ . 1 .]" 1
101 1 13 ARG HA 1 17 VAL H 5.000 . 5.000 4.256 3.867 4.686 . 0 0 "[ . 1 .]" 1
102 1 13 ARG HB2 1 14 LYS H 5.000 . 5.000 4.057 3.964 4.173 . 0 0 "[ . 1 .]" 1
103 1 13 ARG HB3 1 14 LYS H 5.000 . 5.000 3.109 2.852 3.398 . 0 0 "[ . 1 .]" 1
104 1 14 LYS H 1 15 ARG H 3.000 . 3.000 2.612 2.459 2.723 . 0 0 "[ . 1 .]" 1
105 1 14 LYS H 1 16 LYS H 5.000 . 5.000 3.658 3.516 3.809 . 0 0 "[ . 1 .]" 1
106 1 14 LYS HA 1 14 LYS HB2 2.500 . 2.500 2.750 2.497 3.065 0.565 4 6 "[* +.-* ** .]" 1
107 1 15 ARG H 1 15 ARG HB2 3.500 . 3.500 2.772 2.462 3.328 . 0 0 "[ . 1 .]" 1
108 1 15 ARG H 1 15 ARG HG2 4.000 . 4.000 2.041 1.986 2.162 . 0 0 "[ . 1 .]" 1
109 1 15 ARG H 1 15 ARG HG3 3.500 . 3.500 3.443 2.067 3.556 0.056 6 0 "[ . 1 .]" 1
110 1 15 ARG H 1 16 LYS H 3.000 . 3.000 2.366 2.321 2.402 . 0 0 "[ . 1 .]" 1
111 1 15 ARG H 1 17 VAL H 5.000 . 5.000 4.378 3.986 4.685 . 0 0 "[ . 1 .]" 1
112 1 15 ARG HA 1 16 LYS H 5.000 . 5.000 3.529 3.518 3.553 . 0 0 "[ . 1 .]" 1
113 1 15 ARG HB2 1 16 LYS H 5.000 . 5.000 2.813 2.649 3.334 . 0 0 "[ . 1 .]" 1
114 1 15 ARG HB2 1 17 VAL H 5.000 . 5.000 3.338 2.881 3.806 . 0 0 "[ . 1 .]" 1
115 1 15 ARG HB3 1 16 LYS H 5.000 . 5.000 4.061 3.879 4.395 . 0 0 "[ . 1 .]" 1
116 1 15 ARG HG2 1 17 VAL H 5.000 . 5.000 4.973 4.618 5.047 0.047 3 0 "[ . 1 .]" 1
117 1 16 LYS H 1 16 LYS QG 5.000 . 5.000 4.257 3.952 4.487 . 0 0 "[ . 1 .]" 1
118 1 16 LYS HA 1 17 VAL H 2.500 . 2.500 2.363 2.209 2.519 0.019 15 0 "[ . 1 .]" 1
119 1 16 LYS QB 1 17 VAL H 5.000 . 5.000 4.077 4.039 4.130 . 0 0 "[ . 1 .]" 1
120 1 16 LYS HD3 1 17 VAL H 5.000 . 5.000 4.760 4.269 5.033 0.033 2 0 "[ . 1 .]" 1
121 1 16 LYS HG3 1 17 VAL H 5.000 . 5.000 4.818 4.501 5.059 0.059 2 0 "[ . 1 .]" 1
122 1 17 VAL H 1 17 VAL HB 3.500 . 3.500 3.463 2.329 3.614 0.114 2 0 "[ . 1 .]" 1
123 1 17 VAL H 1 18 LYS H 5.000 . 5.000 4.305 4.186 4.526 . 0 0 "[ . 1 .]" 1
124 1 17 VAL H 1 19 CYS H 5.000 . 5.000 5.024 5.002 5.055 0.055 3 0 "[ . 1 .]" 1
125 1 17 VAL HA 1 17 VAL HB 2.800 . 2.800 2.617 2.516 2.939 0.139 3 0 "[ . 1 .]" 1
126 1 17 VAL HA 1 18 LYS H 2.500 . 2.500 2.487 2.365 2.524 0.024 11 0 "[ . 1 .]" 1
127 1 17 VAL HB 1 18 LYS H 3.500 . 3.500 2.574 2.305 3.581 0.081 3 0 "[ . 1 .]" 1
128 1 17 VAL HB 1 28 GLN HE22 5.000 . 5.000 3.918 2.502 5.015 0.015 8 0 "[ . 1 .]" 1
129 1 17 VAL QG 1 18 LYS H 5.000 . 5.000 3.064 2.004 3.280 . 0 0 "[ . 1 .]" 1
130 1 17 VAL MG2 1 28 GLN HE22 5.000 . 5.000 3.208 1.801 4.172 . 0 0 "[ . 1 .]" 1
131 1 18 LYS H 1 19 CYS H 5.000 . 5.000 4.352 4.115 4.472 . 0 0 "[ . 1 .]" 1
132 1 18 LYS HA 1 18 LYS HB3 2.800 . 2.800 2.740 2.527 3.073 0.273 7 0 "[ . 1 .]" 1
133 1 18 LYS HA 1 19 CYS H 2.500 . 2.500 2.097 1.995 2.214 . 0 0 "[ . 1 .]" 1
134 1 18 LYS QB 1 19 CYS H 5.000 . 5.000 3.555 3.270 4.030 . 0 0 "[ . 1 .]" 1
135 1 18 LYS QD 1 19 CYS H 5.000 . 5.000 3.726 2.763 4.478 . 0 0 "[ . 1 .]" 1
136 1 18 LYS QG 1 19 CYS H 5.000 . 5.000 3.966 2.477 4.504 . 0 0 "[ . 1 .]" 1
137 1 19 CYS H 1 19 CYS HB2 3.500 . 3.500 2.415 2.171 2.793 . 0 0 "[ . 1 .]" 1
138 1 19 CYS H 1 19 CYS HB3 3.500 . 3.500 2.539 2.247 2.718 . 0 0 "[ . 1 .]" 1
139 1 19 CYS HA 1 20 ASP H 3.000 . 3.000 2.640 2.517 2.792 . 0 0 "[ . 1 .]" 1
140 1 20 ASP H 1 21 LYS H 3.000 . 3.000 2.024 1.778 3.051 0.051 9 0 "[ . 1 .]" 1
141 1 20 ASP H 1 22 LEU H 5.000 . 5.000 4.197 3.942 4.731 . 0 0 "[ . 1 .]" 1
142 1 20 ASP H 1 27 GLN H 5.000 . 5.000 4.860 4.501 5.044 0.044 12 0 "[ . 1 .]" 1
143 1 20 ASP H 1 40 TYR QD 5.000 . 5.000 4.550 4.507 4.602 . 0 0 "[ . 1 .]" 1
144 1 20 ASP HB2 1 21 LYS H 5.000 . 5.000 2.443 1.837 2.828 . 0 0 "[ . 1 .]" 1
145 1 20 ASP HB2 1 22 LEU H 3.500 . 3.500 2.749 2.199 3.180 . 0 0 "[ . 1 .]" 1
146 1 20 ASP HB3 1 21 LYS H 5.000 . 5.000 3.460 2.072 3.963 . 0 0 "[ . 1 .]" 1
147 1 20 ASP HB3 1 22 LEU QB 5.000 . 5.000 4.013 2.498 4.478 . 0 0 "[ . 1 .]" 1
148 1 20 ASP HB3 1 22 LEU HG 5.000 . 5.000 3.206 2.480 5.039 0.039 9 0 "[ . 1 .]" 1
149 1 21 LYS H 1 21 LYS HA 2.500 . 2.500 2.201 2.076 2.624 0.124 9 0 "[ . 1 .]" 1
150 1 21 LYS H 1 21 LYS QD 5.000 . 5.000 4.269 2.938 4.528 . 0 0 "[ . 1 .]" 1
151 1 21 LYS H 1 22 LEU H 3.000 . 3.000 2.508 1.707 3.010 0.093 9 0 "[ . 1 .]" 1
152 1 21 LYS H 1 26 CYS HB2 5.000 . 5.000 3.708 2.848 5.032 0.032 11 0 "[ . 1 .]" 1
153 1 21 LYS H 1 26 CYS HB3 5.000 . 5.000 3.442 2.682 4.656 . 0 0 "[ . 1 .]" 1
154 1 21 LYS H 1 27 GLN H 5.000 . 5.000 4.990 4.730 5.059 0.059 9 0 "[ . 1 .]" 1
155 1 21 LYS H 1 40 TYR QE 5.000 . 5.000 2.745 2.301 3.675 . 0 0 "[ . 1 .]" 1
156 1 21 LYS HA 1 22 LEU H 5.000 . 5.000 2.730 2.196 3.467 . 0 0 "[ . 1 .]" 1
157 1 21 LYS HA 1 40 TYR QE 5.000 . 5.000 2.800 2.548 3.280 . 0 0 "[ . 1 .]" 1
158 1 21 LYS QG 1 40 TYR QE 5.000 . 5.000 3.546 2.826 3.995 . 0 0 "[ . 1 .]" 1
159 1 22 LEU H 1 22 LEU HG 3.500 . 3.500 2.747 1.976 3.626 0.126 7 0 "[ . 1 .]" 1
160 1 22 LEU H 1 23 ARG H 5.000 . 5.000 3.886 1.794 4.657 0.006 5 0 "[ . 1 .]" 1
161 1 22 LEU H 1 26 CYS HB3 5.000 . 5.000 3.813 3.146 4.898 . 0 0 "[ . 1 .]" 1
162 1 22 LEU H 1 27 GLN H 5.000 . 5.000 4.466 4.015 5.023 0.023 15 0 "[ . 1 .]" 1
163 1 22 LEU QB 1 23 ARG H 3.500 . 3.500 2.712 2.093 3.123 . 0 0 "[ . 1 .]" 1
164 1 22 LEU QB 1 26 CYS HA 5.000 . 5.000 2.906 1.976 4.227 . 0 0 "[ . 1 .]" 1
165 1 22 LEU QB 1 27 GLN H 5.000 . 5.000 4.108 2.731 4.545 . 0 0 "[ . 1 .]" 1
166 1 22 LEU QB 1 27 GLN HE21 5.000 . 5.000 4.437 4.191 4.499 . 0 0 "[ . 1 .]" 1
167 1 22 LEU MD1 1 23 ARG H 5.000 . 5.000 4.149 3.318 4.785 . 0 0 "[ . 1 .]" 1
168 1 22 LEU MD1 1 26 CYS HA 5.000 . 5.000 3.280 2.431 4.008 . 0 0 "[ . 1 .]" 1
169 1 22 LEU MD1 1 27 GLN H 5.000 . 5.000 3.365 2.425 4.185 . 0 0 "[ . 1 .]" 1
170 1 22 LEU MD1 1 27 GLN HE21 5.000 . 5.000 2.661 1.764 4.190 0.036 5 0 "[ . 1 .]" 1
171 1 22 LEU MD1 1 27 GLN HG2 5.000 . 5.000 2.865 2.014 4.172 . 0 0 "[ . 1 .]" 1
172 1 22 LEU MD1 1 27 GLN HG3 5.000 . 5.000 2.694 2.142 4.148 . 0 0 "[ . 1 .]" 1
173 1 22 LEU MD2 1 26 CYS HA 5.000 . 5.000 3.859 2.648 4.209 . 0 0 "[ . 1 .]" 1
174 1 22 LEU MD2 1 27 GLN H 5.000 . 5.000 3.525 2.017 4.186 . 0 0 "[ . 1 .]" 1
175 1 22 LEU MD2 1 27 GLN HE21 5.000 . 5.000 2.381 1.668 4.163 0.132 10 0 "[ . 1 .]" 1
176 1 22 LEU MD2 1 27 GLN HG3 5.000 . 5.000 2.944 1.978 4.105 . 0 0 "[ . 1 .]" 1
177 1 22 LEU HG 1 26 CYS HA 5.000 . 5.000 2.619 2.014 4.896 . 0 0 "[ . 1 .]" 1
178 1 22 LEU HG 1 27 GLN H 5.000 . 5.000 3.037 2.549 5.052 0.052 9 0 "[ . 1 .]" 1
179 1 22 LEU HG 1 27 GLN HG3 5.000 . 5.000 3.408 2.152 5.047 0.047 15 0 "[ . 1 .]" 1
180 1 23 ARG H 1 23 ARG HB2 3.500 . 3.500 2.715 2.294 3.768 0.268 5 0 "[ . 1 .]" 1
181 1 23 ARG HA 1 25 HIS H 5.000 . 5.000 4.174 3.644 4.455 . 0 0 "[ . 1 .]" 1
182 1 23 ARG HA 1 40 TYR QE 5.000 . 5.000 3.849 2.208 4.458 . 0 0 "[ . 1 .]" 1
183 1 23 ARG QD 1 40 TYR QE 5.000 . 5.000 3.737 2.691 3.983 . 0 0 "[ . 1 .]" 1
184 1 24 PRO HB2 1 25 HIS H 5.000 . 5.000 2.950 2.261 3.505 . 0 0 "[ . 1 .]" 1
185 1 24 PRO HD2 1 25 HIS H 3.000 . 3.000 2.657 2.191 2.990 . 0 0 "[ . 1 .]" 1
186 1 24 PRO HD3 1 25 HIS H 5.000 . 5.000 3.913 3.774 4.048 . 0 0 "[ . 1 .]" 1
187 1 24 PRO QG 1 25 HIS HD2 5.000 . 5.000 3.223 2.116 4.476 . 0 0 "[ . 1 .]" 1
188 1 25 HIS H 1 25 HIS HB2 4.000 . 4.000 3.027 2.468 3.692 . 0 0 "[ . 1 .]" 1
189 1 25 HIS H 1 25 HIS HB3 3.500 . 3.500 3.469 3.052 3.749 0.249 2 0 "[ . 1 .]" 1
190 1 25 HIS H 1 26 CYS H 5.000 . 5.000 4.504 4.453 4.568 . 0 0 "[ . 1 .]" 1
191 1 25 HIS HA 1 25 HIS HD2 5.000 . 5.000 4.416 2.292 4.968 . 0 0 "[ . 1 .]" 1
192 1 25 HIS HA 1 26 CYS H 2.500 . 2.500 2.417 2.232 2.525 0.025 15 0 "[ . 1 .]" 1
193 1 25 HIS HA 1 40 TYR QE 5.000 . 5.000 3.927 3.311 4.480 . 0 0 "[ . 1 .]" 1
194 1 25 HIS HB2 1 26 CYS H 3.000 . 3.000 3.163 2.457 3.840 0.840 10 6 "[ ***. * + - .]" 1
195 1 25 HIS HB2 1 35 ALA MB 5.000 . 5.000 3.013 2.763 3.381 . 0 0 "[ . 1 .]" 1
196 1 25 HIS HB3 1 25 HIS HD2 3.500 . 3.500 3.312 2.686 3.850 0.350 3 0 "[ . 1 .]" 1
197 1 25 HIS HB3 1 26 CYS H 5.000 . 5.000 3.100 2.518 3.801 . 0 0 "[ . 1 .]" 1
198 1 25 HIS HB3 1 35 ALA MB 5.000 . 5.000 2.571 2.032 3.098 . 0 0 "[ . 1 .]" 1
199 1 25 HIS HD2 1 35 ALA MB 5.000 . 5.000 2.828 2.270 4.048 . 0 0 "[ . 1 .]" 1
200 1 26 CYS H 1 26 CYS HB3 3.500 . 3.500 2.840 2.434 3.542 0.042 13 0 "[ . 1 .]" 1
201 1 26 CYS H 1 28 GLN H 5.000 . 5.000 4.773 4.382 5.010 0.010 4 0 "[ . 1 .]" 1
202 1 26 CYS H 1 29 CYS H 5.000 . 5.000 3.986 3.549 4.454 . 0 0 "[ . 1 .]" 1
203 1 26 CYS H 1 29 CYS QB 5.000 . 5.000 3.271 2.475 4.426 . 0 0 "[ . 1 .]" 1
204 1 26 CYS H 1 30 THR H 5.000 . 5.000 4.607 4.155 4.959 . 0 0 "[ . 1 .]" 1
205 1 26 CYS H 1 40 TYR QE 5.000 . 5.000 4.234 3.943 4.503 . 0 0 "[ . 1 .]" 1
206 1 26 CYS HA 1 27 GLN H 3.000 . 3.000 2.488 2.402 2.613 . 0 0 "[ . 1 .]" 1
207 1 26 CYS HB2 1 27 GLN H 3.000 . 3.000 2.526 2.150 3.035 0.035 13 0 "[ . 1 .]" 1
208 1 26 CYS HB3 1 27 GLN H 5.000 . 5.000 3.346 1.949 3.948 . 0 0 "[ . 1 .]" 1
209 1 26 CYS HB3 1 28 GLN H 5.000 . 5.000 3.970 2.303 4.662 . 0 0 "[ . 1 .]" 1
210 1 26 CYS O 1 30 THR H 2.200 . 2.200 2.204 2.089 2.244 0.044 5 0 "[ . 1 .]" 1
211 1 26 CYS O 1 30 THR N 3.200 . 3.200 2.985 2.924 3.090 . 0 0 "[ . 1 .]" 1
212 1 27 GLN H 1 27 GLN HB2 3.500 . 3.500 2.495 2.128 3.564 0.064 9 0 "[ . 1 .]" 1
213 1 27 GLN H 1 28 GLN H 3.000 . 3.000 2.840 2.327 3.033 0.033 9 0 "[ . 1 .]" 1
214 1 27 GLN H 1 29 CYS H 5.000 . 5.000 4.914 4.389 5.054 0.054 3 0 "[ . 1 .]" 1
215 1 27 GLN H 1 30 THR H 5.000 . 5.000 4.875 4.695 5.032 0.032 15 0 "[ . 1 .]" 1
216 1 27 GLN HA 1 27 GLN HB3 2.800 . 2.800 2.554 2.225 2.883 0.083 12 0 "[ . 1 .]" 1
217 1 27 GLN HA 1 31 LYS H 5.000 . 5.000 4.200 3.835 4.591 . 0 0 "[ . 1 .]" 1
218 1 27 GLN HB2 1 28 GLN H 5.000 . 5.000 3.228 2.762 3.737 . 0 0 "[ . 1 .]" 1
219 1 27 GLN HB3 1 28 GLN H 5.000 . 5.000 3.923 3.422 4.475 . 0 0 "[ . 1 .]" 1
220 1 28 GLN H 1 28 GLN HB2 3.500 . 3.500 2.484 2.274 2.725 . 0 0 "[ . 1 .]" 1
221 1 28 GLN H 1 28 GLN HB3 3.500 . 3.500 3.075 2.434 3.562 0.062 9 0 "[ . 1 .]" 1
222 1 28 GLN H 1 29 CYS H 3.000 . 3.000 2.799 2.599 2.975 . 0 0 "[ . 1 .]" 1
223 1 28 GLN H 1 30 THR H 5.000 . 5.000 3.858 3.726 4.024 . 0 0 "[ . 1 .]" 1
224 1 28 GLN H 1 31 LYS H 5.000 . 5.000 4.882 4.619 5.022 0.022 11 0 "[ . 1 .]" 1
225 1 28 GLN HA 1 28 GLN HB2 2.500 . 2.500 2.754 2.468 3.071 0.571 15 5 "[ ** *- +]" 1
226 1 28 GLN HA 1 29 CYS H 5.000 . 5.000 3.711 3.658 3.810 . 0 0 "[ . 1 .]" 1
227 1 28 GLN HA 1 31 LYS H 5.000 . 5.000 3.941 3.697 4.145 . 0 0 "[ . 1 .]" 1
228 1 28 GLN HA 1 32 THR H 5.000 . 5.000 4.552 4.344 4.680 . 0 0 "[ . 1 .]" 1
229 1 28 GLN HB2 1 29 CYS H 5.000 . 5.000 2.968 2.211 3.938 . 0 0 "[ . 1 .]" 1
230 1 28 GLN O 1 32 THR H 2.200 . 2.200 2.195 2.032 2.298 0.098 15 0 "[ . 1 .]" 1
231 1 28 GLN O 1 32 THR N 3.200 . 3.200 3.039 2.903 3.137 . 0 0 "[ . 1 .]" 1
232 1 29 CYS H 1 29 CYS QB 3.500 . 3.500 2.400 2.216 2.710 . 0 0 "[ . 1 .]" 1
233 1 29 CYS H 1 30 THR H 3.000 . 3.000 2.955 2.872 3.023 0.023 13 0 "[ . 1 .]" 1
234 1 29 CYS H 1 31 LYS H 5.000 . 5.000 4.413 4.263 4.681 . 0 0 "[ . 1 .]" 1
235 1 29 CYS H 1 32 THR H 5.000 . 5.000 4.704 4.461 4.872 . 0 0 "[ . 1 .]" 1
236 1 29 CYS H 1 34 VAL QG 5.000 . 5.000 3.798 3.744 3.825 . 0 0 "[ . 1 .]" 1
237 1 29 CYS H 1 35 ALA HA 5.000 . 5.000 5.078 5.049 5.145 0.145 8 0 "[ . 1 .]" 1
238 1 29 CYS HA 1 29 CYS QB . . 2.800 2.282 2.077 2.427 . 0 0 "[ . 1 .]" 1
239 1 29 CYS HA 1 32 THR H 5.000 . 5.000 2.952 2.312 3.525 . 0 0 "[ . 1 .]" 1
240 1 29 CYS HA 1 34 VAL MG1 5.000 . 5.000 3.277 1.903 4.393 . 0 0 "[ . 1 .]" 1
241 1 29 CYS HA 1 35 ALA HA 5.000 . 5.000 4.460 4.051 4.973 . 0 0 "[ . 1 .]" 1
242 1 29 CYS QB 1 30 THR H 5.000 . 5.000 3.272 2.826 3.837 . 0 0 "[ . 1 .]" 1
243 1 29 CYS QB 1 34 VAL MG1 5.000 . 5.000 3.500 2.242 4.915 . 0 0 "[ . 1 .]" 1
244 1 29 CYS QB 1 35 ALA H 5.000 . 5.000 3.508 2.987 3.794 . 0 0 "[ . 1 .]" 1
245 1 29 CYS QB 1 35 ALA HA 3.000 . 3.000 2.102 1.974 2.422 . 0 0 "[ . 1 .]" 1
246 1 29 CYS QB 1 35 ALA MB 5.000 . 5.000 3.257 2.856 3.652 . 0 0 "[ . 1 .]" 1
247 1 29 CYS QB 1 38 CYS HB2 3.000 . 3.000 2.332 2.132 3.003 0.003 15 0 "[ . 1 .]" 1
248 1 29 CYS QB 1 38 CYS HB3 5.000 . 5.000 3.287 2.155 3.871 . 0 0 "[ . 1 .]" 1
249 1 29 CYS O 1 33 GLY H 2.200 . 2.200 2.219 2.086 2.276 0.076 8 0 "[ . 1 .]" 1
250 1 29 CYS O 1 33 GLY N 3.200 . 3.200 3.077 3.022 3.147 . 0 0 "[ . 1 .]" 1
251 1 30 THR H 1 30 THR HB 3.500 . 3.500 2.552 2.430 2.813 . 0 0 "[ . 1 .]" 1
252 1 30 THR H 1 31 LYS H 3.000 . 3.000 2.364 2.207 2.553 . 0 0 "[ . 1 .]" 1
253 1 30 THR H 1 32 THR H 5.000 . 5.000 3.973 3.722 4.273 . 0 0 "[ . 1 .]" 1
254 1 30 THR HA 1 31 LYS H 5.000 . 5.000 3.583 3.556 3.626 . 0 0 "[ . 1 .]" 1
255 1 30 THR HA 1 32 THR H 5.000 . 5.000 4.557 4.323 4.812 . 0 0 "[ . 1 .]" 1
256 1 30 THR HA 1 33 GLY H 5.000 . 5.000 3.852 3.725 4.043 . 0 0 "[ . 1 .]" 1
257 1 30 THR HA 1 34 VAL H 5.000 . 5.000 4.684 4.197 5.020 0.020 11 0 "[ . 1 .]" 1
258 1 30 THR HA 1 35 ALA H 5.000 . 5.000 4.660 4.349 4.980 . 0 0 "[ . 1 .]" 1
259 1 30 THR HA 1 35 ALA HA 5.000 . 5.000 4.751 4.143 5.148 0.148 7 0 "[ . 1 .]" 1
260 1 30 THR HA 1 35 ALA MB 5.000 . 5.000 3.121 2.432 3.801 . 0 0 "[ . 1 .]" 1
261 1 30 THR HB 1 31 LYS H 3.000 . 3.000 2.707 2.378 2.874 . 0 0 "[ . 1 .]" 1
262 1 30 THR MG 1 31 LYS H 5.000 . 5.000 3.739 3.394 3.995 . 0 0 "[ . 1 .]" 1
263 1 31 LYS H 1 31 LYS HB2 3.500 . 3.500 2.342 2.223 2.509 . 0 0 "[ . 1 .]" 1
264 1 31 LYS H 1 31 LYS HB3 3.500 . 3.500 3.101 2.467 3.548 0.048 11 0 "[ . 1 .]" 1
265 1 31 LYS H 1 32 THR H 3.000 . 3.000 2.670 2.422 2.971 . 0 0 "[ . 1 .]" 1
266 1 31 LYS H 1 33 GLY H 5.000 . 5.000 4.042 3.751 4.351 . 0 0 "[ . 1 .]" 1
267 1 31 LYS HA 1 31 LYS HB2 2.800 . 2.800 2.737 2.434 2.949 0.149 11 0 "[ . 1 .]" 1
268 1 31 LYS HA 1 31 LYS HB3 2.800 . 2.800 2.698 2.424 2.950 0.150 10 0 "[ . 1 .]" 1
269 1 31 LYS HA 1 32 THR H 5.000 . 5.000 3.639 3.483 3.793 . 0 0 "[ . 1 .]" 1
270 1 31 LYS HB2 1 32 THR H 5.000 . 5.000 3.488 2.943 4.074 . 0 0 "[ . 1 .]" 1
271 1 31 LYS HB3 1 32 THR H 5.000 . 5.000 3.413 2.754 4.117 . 0 0 "[ . 1 .]" 1
272 1 32 THR H 1 33 GLY H 3.000 . 3.000 2.307 2.030 2.643 . 0 0 "[ . 1 .]" 1
273 1 32 THR H 1 34 VAL H 5.000 . 5.000 3.732 3.356 4.321 . 0 0 "[ . 1 .]" 1
274 1 32 THR H 1 34 VAL MG1 5.000 . 5.000 4.490 4.101 5.276 0.276 9 0 "[ . 1 .]" 1
275 1 32 THR HA 1 33 GLY H 5.000 . 5.000 3.583 3.484 3.643 . 0 0 "[ . 1 .]" 1
276 1 32 THR HB 1 33 GLY H 5.000 . 5.000 3.305 2.306 4.477 . 0 0 "[ . 1 .]" 1
277 1 32 THR MG 1 33 GLY H 5.000 . 5.000 2.995 2.454 3.450 . 0 0 "[ . 1 .]" 1
278 1 32 THR MG 1 34 VAL H 3.500 . 3.500 2.786 2.134 2.982 . 0 0 "[ . 1 .]" 1
279 1 33 GLY H 1 34 VAL H 3.000 . 3.000 1.988 1.791 2.433 0.009 4 0 "[ . 1 .]" 1
280 1 33 GLY H 1 35 ALA H 5.000 . 5.000 4.014 3.505 4.534 . 0 0 "[ . 1 .]" 1
281 1 33 GLY HA2 1 34 VAL H 5.000 . 5.000 2.895 2.445 3.135 . 0 0 "[ . 1 .]" 1
282 1 33 GLY HA2 1 35 ALA H 4.000 . 4.000 3.160 2.794 3.412 . 0 0 "[ . 1 .]" 1
283 1 33 GLY HA3 1 34 VAL H 5.000 . 5.000 3.525 3.432 3.593 . 0 0 "[ . 1 .]" 1
284 1 33 GLY HA3 1 35 ALA H 5.000 . 5.000 4.334 4.191 4.578 . 0 0 "[ . 1 .]" 1
285 1 34 VAL H 1 35 ALA H 3.000 . 3.000 2.827 1.894 3.055 0.055 5 0 "[ . 1 .]" 1
286 1 34 VAL H 1 35 ALA HA 5.000 . 5.000 4.134 3.500 4.477 . 0 0 "[ . 1 .]" 1
287 1 34 VAL HA 1 34 VAL HB 2.500 . 2.500 2.416 2.272 2.573 0.073 13 0 "[ . 1 .]" 1
288 1 34 VAL HA 1 35 ALA H 2.800 . 2.800 2.756 2.537 2.850 0.050 6 0 "[ . 1 .]" 1
289 1 34 VAL HA 1 36 HIS HE1 5.000 . 5.000 2.533 1.788 3.862 0.012 15 0 "[ . 1 .]" 1
290 1 34 VAL HB 1 36 HIS HE1 5.000 . 5.000 3.600 2.882 4.317 . 0 0 "[ . 1 .]" 1
291 1 34 VAL HB 1 37 LEU H 5.000 . 5.000 3.428 1.986 5.003 0.003 13 0 "[ . 1 .]" 1
292 1 34 VAL HB 1 37 LEU HB2 5.000 . 5.000 2.835 1.986 4.960 . 0 0 "[ . 1 .]" 1
293 1 34 VAL HB 1 37 LEU QD 5.000 . 5.000 3.113 1.757 3.908 0.043 8 0 "[ . 1 .]" 1
294 1 34 VAL HB 1 37 LEU HG 3.000 . 3.000 2.941 2.323 3.448 0.448 13 0 "[ . 1 .]" 1
295 1 34 VAL MG1 1 37 LEU H 4.000 . 4.000 3.855 3.409 4.533 0.533 4 3 "[* +. - .]" 1
296 1 34 VAL MG2 1 36 HIS HE1 5.000 . 5.000 4.128 1.918 4.854 . 0 0 "[ . 1 .]" 1
297 1 35 ALA H 1 36 HIS H 2.500 . 2.500 2.404 2.168 2.532 0.032 10 0 "[ . 1 .]" 1
298 1 35 ALA H 1 37 LEU H 5.000 . 5.000 3.944 3.531 4.142 . 0 0 "[ . 1 .]" 1
299 1 35 ALA HA 1 36 HIS H 5.000 . 5.000 3.476 3.416 3.513 . 0 0 "[ . 1 .]" 1
300 1 35 ALA HA 1 37 LEU H 5.000 . 5.000 4.013 3.792 4.337 . 0 0 "[ . 1 .]" 1
301 1 35 ALA HA 1 38 CYS H 5.000 . 5.000 3.315 3.159 3.429 . 0 0 "[ . 1 .]" 1
302 1 35 ALA HA 1 38 CYS HB2 5.000 . 5.000 2.665 2.097 4.145 . 0 0 "[ . 1 .]" 1
303 1 35 ALA HA 1 38 CYS HB3 5.000 . 5.000 2.820 2.082 3.289 . 0 0 "[ . 1 .]" 1
304 1 35 ALA MB 1 36 HIS H 5.000 . 5.000 2.824 2.495 3.032 . 0 0 "[ . 1 .]" 1
305 1 35 ALA MB 1 38 CYS H 5.000 . 5.000 4.229 4.188 4.273 . 0 0 "[ . 1 .]" 1
306 1 35 ALA O 1 38 CYS H 2.200 . 2.200 2.284 2.256 2.353 0.153 8 0 "[ . 1 .]" 1
307 1 35 ALA O 1 38 CYS N 3.200 . 3.200 3.138 2.980 3.182 . 0 0 "[ . 1 .]" 1
308 1 36 HIS H 1 36 HIS HB2 4.000 . 4.000 3.530 3.474 3.611 . 0 0 "[ . 1 .]" 1
309 1 36 HIS H 1 36 HIS HB3 3.500 . 3.500 2.614 2.135 2.816 . 0 0 "[ . 1 .]" 1
310 1 36 HIS H 1 37 LEU H 2.500 . 2.500 2.537 2.508 2.604 0.104 8 0 "[ . 1 .]" 1
311 1 36 HIS H 1 38 CYS H 5.000 . 5.000 3.710 3.508 3.826 . 0 0 "[ . 1 .]" 1
312 1 36 HIS HA 1 36 HIS HB2 2.800 . 2.800 2.478 2.353 2.538 . 0 0 "[ . 1 .]" 1
313 1 36 HIS HA 1 36 HIS HB3 2.800 . 2.800 2.440 2.327 2.614 . 0 0 "[ . 1 .]" 1
314 1 36 HIS HA 1 37 LEU H 5.000 . 5.000 3.593 3.514 3.701 . 0 0 "[ . 1 .]" 1
315 1 36 HIS HA 1 38 CYS H 5.000 . 5.000 3.633 3.531 3.953 . 0 0 "[ . 1 .]" 1
316 1 36 HIS HB2 1 36 HIS HD2 3.500 . 3.500 2.734 2.575 3.683 0.183 8 0 "[ . 1 .]" 1
317 1 36 HIS HB2 1 37 LEU H 3.500 . 3.500 3.729 3.581 4.057 0.557 9 4 "[* * . +1 -.]" 1
318 1 36 HIS HB3 1 37 LEU H 4.000 . 4.000 3.985 3.644 4.166 0.166 12 0 "[ . 1 .]" 1
319 1 36 HIS HD2 1 37 LEU QD 5.000 . 5.000 2.682 2.158 4.198 . 0 0 "[ . 1 .]" 1
320 1 36 HIS HD2 1 37 LEU HG 5.000 . 5.000 4.149 2.917 5.028 0.028 8 0 "[ . 1 .]" 1
321 1 36 HIS HE1 1 37 LEU QD 5.000 . 5.000 3.262 1.696 3.942 0.104 8 0 "[ . 1 .]" 1
322 1 36 HIS HE1 1 37 LEU HG 5.000 . 5.000 3.131 2.461 3.824 . 0 0 "[ . 1 .]" 1
323 1 37 LEU H 1 37 LEU HB2 3.500 . 3.500 2.599 2.338 2.934 . 0 0 "[ . 1 .]" 1
324 1 37 LEU H 1 37 LEU HG 3.500 . 3.500 2.585 2.199 2.878 . 0 0 "[ . 1 .]" 1
325 1 37 LEU H 1 38 CYS H 2.500 . 2.500 2.468 2.304 2.594 0.094 5 0 "[ . 1 .]" 1
326 1 37 LEU HA 1 38 CYS H 3.000 . 3.000 3.098 3.019 3.169 0.169 8 0 "[ . 1 .]" 1
327 1 37 LEU HB3 1 38 CYS H 5.000 . 5.000 4.307 3.984 4.447 . 0 0 "[ . 1 .]" 1
328 1 37 LEU QD 1 38 CYS H 5.000 . 5.000 4.103 4.056 4.139 . 0 0 "[ . 1 .]" 1
329 1 37 LEU HG 1 38 CYS H 5.000 . 5.000 4.710 4.411 4.908 . 0 0 "[ . 1 .]" 1
330 1 38 CYS H 1 38 CYS HB2 3.500 . 3.500 2.833 2.697 3.093 . 0 0 "[ . 1 .]" 1
331 1 38 CYS H 1 38 CYS HB3 3.500 . 3.500 2.737 2.574 2.951 . 0 0 "[ . 1 .]" 1
332 1 38 CYS HA 1 39 HIS H 2.500 . 2.500 2.183 2.097 2.238 . 0 0 "[ . 1 .]" 1
333 1 38 CYS HB2 1 39 HIS H 5.000 . 5.000 4.501 4.293 4.615 . 0 0 "[ . 1 .]" 1
334 1 39 HIS HA 1 40 TYR H 2.500 . 2.500 2.259 2.190 2.434 . 0 0 "[ . 1 .]" 1
335 1 39 HIS HB2 1 40 TYR H 5.000 . 5.000 4.048 3.893 4.161 . 0 0 "[ . 1 .]" 1
336 1 39 HIS HB3 1 40 TYR H 3.000 . 3.000 2.994 2.622 3.063 0.063 8 0 "[ . 1 .]" 1
337 1 40 TYR H 1 40 TYR HB2 3.500 . 3.500 2.800 2.565 3.151 . 0 0 "[ . 1 .]" 1
338 1 40 TYR H 1 40 TYR QD 5.000 . 5.000 2.417 2.228 2.789 . 0 0 "[ . 1 .]" 1
339 1 40 TYR H 1 41 MET H 5.000 . 5.000 4.507 4.371 4.604 . 0 0 "[ . 1 .]" 1
340 1 40 TYR HA 1 41 MET H 2.500 . 2.500 2.265 2.100 2.488 . 0 0 "[ . 1 .]" 1
341 1 40 TYR HB2 1 41 MET H 5.000 . 5.000 3.723 3.088 4.000 . 0 0 "[ . 1 .]" 1
342 1 40 TYR HB3 1 41 MET H 3.000 . 3.000 2.906 2.504 3.135 0.135 8 0 "[ . 1 .]" 1
343 1 41 MET H 1 41 MET HB3 3.500 . 3.500 3.640 3.341 3.849 0.349 14 0 "[ . 1 .]" 1
344 1 41 MET H 1 42 GLU H 5.000 . 5.000 4.403 3.860 4.637 . 0 0 "[ . 1 .]" 1
345 1 41 MET HA 1 41 MET HB2 2.800 . 2.800 2.859 2.519 2.956 0.156 13 0 "[ . 1 .]" 1
346 1 41 MET HA 1 41 MET HB3 2.800 . 2.800 2.423 2.313 2.480 . 0 0 "[ . 1 .]" 1
347 1 41 MET HA 1 42 GLU H 2.500 . 2.500 2.268 2.037 2.443 . 0 0 "[ . 1 .]" 1
348 1 41 MET HB2 1 42 GLU H 5.000 . 5.000 3.674 2.295 4.451 . 0 0 "[ . 1 .]" 1
349 1 41 MET HB3 1 42 GLU H 5.000 . 5.000 3.151 2.434 4.019 . 0 0 "[ . 1 .]" 1
350 1 42 GLU QB 1 45 TRP HE1 5.000 . 5.000 3.679 2.263 4.466 . 0 0 "[ . 1 .]" 1
351 1 42 GLU QG 1 44 THR MG 5.000 . 5.000 3.187 2.013 3.727 . 0 0 "[ . 1 .]" 1
352 1 42 GLU QG 1 45 TRP HE1 5.000 . 5.000 3.885 2.522 4.476 . 0 0 "[ . 1 .]" 1
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