NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420249 |
2eem   |
15140 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eem
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 440
_Distance_constraint_stats_list.Viol_count 2320
_Distance_constraint_stats_list.Viol_total 3993.332
_Distance_constraint_stats_list.Viol_max 0.532
_Distance_constraint_stats_list.Viol_rms 0.0495
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0227
_Distance_constraint_stats_list.Viol_average_violations_only 0.0861
_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 SER 1.432 0.181 6 0 "[ . 1 . 2]"
1 2 CYS 4.643 0.140 16 0 "[ . 1 . 2]"
1 3 ALA 10.046 0.306 8 0 "[ . 1 . 2]"
1 4 SER 5.745 0.181 6 0 "[ . 1 . 2]"
1 5 ARG 12.707 0.277 6 0 "[ . 1 . 2]"
1 6 CYS 15.224 0.227 13 0 "[ . 1 . 2]"
1 7 LYS 4.631 0.135 16 0 "[ . 1 . 2]"
1 8 GLY 5.905 0.135 16 0 "[ . 1 . 2]"
1 9 HIS 5.197 0.124 10 0 "[ . 1 . 2]"
1 10 CYS 14.698 0.256 15 0 "[ . 1 . 2]"
1 11 ARG 5.467 0.177 15 0 "[ . 1 . 2]"
1 12 ALA 3.845 0.177 15 0 "[ . 1 . 2]"
1 13 ARG 4.416 0.153 8 0 "[ . 1 . 2]"
1 14 ARG 6.372 0.259 10 0 "[ . 1 . 2]"
1 15 CYS 17.295 0.227 14 0 "[ . 1 . 2]"
1 16 GLY 6.032 0.180 17 0 "[ . 1 . 2]"
1 17 TYR 14.095 0.515 6 1 "[ .+ 1 . 2]"
1 18 TYR 19.726 0.285 18 0 "[ . 1 . 2]"
1 19 VAL 8.707 0.168 5 0 "[ . 1 . 2]"
1 20 SER 16.666 0.222 5 0 "[ . 1 . 2]"
1 21 VAL 8.983 0.211 12 0 "[ . 1 . 2]"
1 22 LEU 16.145 0.532 14 1 "[ . 1 +. 2]"
1 23 TYR 6.757 0.440 7 0 "[ . 1 . 2]"
1 24 ARG 4.206 0.236 13 0 "[ . 1 . 2]"
1 25 GLY 5.744 0.532 14 1 "[ . 1 +. 2]"
1 26 ARG 11.608 0.236 13 0 "[ . 1 . 2]"
1 27 CYS 10.338 0.194 14 0 "[ . 1 . 2]"
1 28 TYR 5.955 0.140 19 0 "[ . 1 . 2]"
1 29 CYS 4.810 0.140 19 0 "[ . 1 . 2]"
1 30 LYS 5.268 0.178 18 0 "[ . 1 . 2]"
1 31 CYS 18.477 0.285 18 0 "[ . 1 . 2]"
1 32 LEU 15.950 0.515 6 1 "[ .+ 1 . 2]"
1 33 ARG 3.396 0.165 8 0 "[ . 1 . 2]"
1 34 CYS 11.635 0.227 8 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 SER HA 1 2 CYS H 3.600 . 3.600 2.882 2.211 3.605 0.005 11 0 "[ . 1 . 2]" 1
2 1 1 SER HB3 1 2 CYS H 4.800 . 4.800 3.403 2.066 4.482 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER HB2 1 2 CYS H 4.800 . 4.800 3.763 2.072 4.493 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HA 2.800 . 2.800 2.861 2.834 2.940 0.140 16 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB3 3.600 . 3.600 2.844 2.700 2.998 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 2 CYS HB2 3.600 . 3.600 2.120 2.030 2.277 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 3 ALA H 2.800 . 2.800 2.733 2.427 2.814 0.014 4 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 3 ALA H 3.600 2.600 3.600 3.574 3.557 3.591 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS HB3 1 3 ALA H 2.600 . 2.600 2.536 2.340 2.645 0.045 6 0 "[ . 1 . 2]" 1
10 1 2 CYS HB2 1 3 ALA H 3.600 2.200 3.600 3.517 3.317 3.628 0.028 5 0 "[ . 1 . 2]" 1
11 1 3 ALA H 1 3 ALA HA 2.800 . 2.800 2.852 2.830 2.869 0.069 10 0 "[ . 1 . 2]" 1
12 1 3 ALA H 1 3 ALA MB 4.400 2.400 4.400 2.145 2.094 2.158 0.306 8 0 "[ . 1 . 2]" 1
13 1 1 SER HA 1 3 ALA H 4.600 . 4.600 4.170 3.685 4.675 0.075 12 0 "[ . 1 . 2]" 1
14 1 1 SER QB 1 3 ALA H 5.000 . 5.000 4.238 3.472 4.489 . 0 0 "[ . 1 . 2]" 1
15 1 3 ALA H 1 4 SER H 2.800 . 2.800 2.760 2.683 2.821 0.021 5 0 "[ . 1 . 2]" 1
16 1 3 ALA HA 1 4 SER H 3.600 . 3.600 3.575 3.563 3.592 . 0 0 "[ . 1 . 2]" 1
17 1 3 ALA MB 1 4 SER H 4.800 . 4.800 2.495 2.416 2.589 . 0 0 "[ . 1 . 2]" 1
18 1 3 ALA H 1 5 ARG H 4.400 . 4.400 4.245 4.155 4.360 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER H 1 4 SER HA 2.800 . 2.800 2.878 2.864 2.893 0.093 2 0 "[ . 1 . 2]" 1
20 1 4 SER H 1 4 SER QB 4.000 . 4.000 2.334 2.070 2.643 . 0 0 "[ . 1 . 2]" 1
21 1 1 SER HA 1 4 SER H 4.000 2.300 4.000 3.925 3.626 4.181 0.181 6 0 "[ . 1 . 2]" 1
22 1 2 CYS HA 1 4 SER H 4.400 2.200 4.400 4.424 4.318 4.495 0.095 11 0 "[ . 1 . 2]" 1
23 1 2 CYS H 1 4 SER H 4.400 . 4.400 4.248 4.092 4.428 0.028 3 0 "[ . 1 . 2]" 1
24 1 4 SER H 1 6 CYS H 4.400 . 4.400 4.160 4.083 4.229 . 0 0 "[ . 1 . 2]" 1
25 1 4 SER HA 1 5 ARG H 3.600 . 3.600 3.564 3.554 3.573 . 0 0 "[ . 1 . 2]" 1
26 1 4 SER H 1 5 ARG H 2.800 . 2.800 2.661 2.598 2.711 . 0 0 "[ . 1 . 2]" 1
27 1 4 SER QB 1 5 ARG H 4.600 . 4.600 2.697 2.460 3.417 . 0 0 "[ . 1 . 2]" 1
28 1 5 ARG H 1 5 ARG HA 2.800 . 2.800 2.884 2.863 2.908 0.108 6 0 "[ . 1 . 2]" 1
29 1 5 ARG H 1 5 ARG HB3 3.600 . 3.600 2.730 2.322 3.550 . 0 0 "[ . 1 . 2]" 1
30 1 5 ARG H 1 5 ARG HB2 3.600 2.600 3.600 2.389 2.323 2.528 0.277 6 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 5 ARG QG 5.800 . 5.800 3.613 2.105 4.002 . 0 0 "[ . 1 . 2]" 1
32 1 2 CYS HA 1 5 ARG H 3.600 . 3.600 3.507 3.394 3.575 . 0 0 "[ . 1 . 2]" 1
33 1 3 ALA HA 1 5 ARG H 4.400 2.200 4.400 4.470 4.436 4.519 0.119 19 0 "[ . 1 . 2]" 1
34 1 5 ARG H 1 7 LYS H 4.400 . 4.400 4.021 3.907 4.128 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG HA 1 6 CYS H 3.600 . 3.600 3.561 3.552 3.577 . 0 0 "[ . 1 . 2]" 1
36 1 5 ARG H 1 6 CYS H 2.800 . 2.800 2.633 2.540 2.733 . 0 0 "[ . 1 . 2]" 1
37 1 5 ARG HB3 1 6 CYS H 3.600 2.200 3.600 2.702 2.445 3.569 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG HB2 1 6 CYS H 3.600 2.200 3.600 3.512 2.532 3.827 0.227 13 0 "[ . 1 . 2]" 1
39 1 5 ARG HG3 1 6 CYS H 5.000 . 5.000 4.676 4.023 5.121 0.121 6 0 "[ . 1 . 2]" 1
40 1 5 ARG HG2 1 6 CYS H 5.000 . 5.000 4.232 3.749 4.870 . 0 0 "[ . 1 . 2]" 1
41 1 6 CYS H 1 6 CYS HA 2.800 . 2.800 2.884 2.871 2.907 0.107 11 0 "[ . 1 . 2]" 1
42 1 6 CYS H 1 6 CYS HB3 3.600 . 3.600 3.522 3.510 3.534 . 0 0 "[ . 1 . 2]" 1
43 1 6 CYS H 1 6 CYS HB2 3.600 . 3.600 2.299 2.224 2.407 . 0 0 "[ . 1 . 2]" 1
44 1 3 ALA HA 1 6 CYS H 3.500 . 3.500 3.545 3.443 3.619 0.119 20 0 "[ . 1 . 2]" 1
45 1 2 CYS HA 1 6 CYS H 4.200 . 4.200 4.183 3.951 4.255 0.055 4 0 "[ . 1 . 2]" 1
46 1 4 SER HA 1 6 CYS H 4.400 . 4.400 4.496 4.440 4.563 0.163 12 0 "[ . 1 . 2]" 1
47 1 6 CYS H 1 8 GLY H 4.400 . 4.400 4.243 4.143 4.293 . 0 0 "[ . 1 . 2]" 1
48 1 6 CYS HA 1 7 LYS H 3.600 . 3.600 3.554 3.540 3.567 . 0 0 "[ . 1 . 2]" 1
49 1 6 CYS HB3 1 7 LYS H 4.000 . 4.000 3.660 3.562 3.761 . 0 0 "[ . 1 . 2]" 1
50 1 6 CYS HB2 1 7 LYS H 4.000 . 4.000 2.682 2.602 2.781 . 0 0 "[ . 1 . 2]" 1
51 1 6 CYS H 1 7 LYS H 2.800 . 2.800 2.617 2.519 2.686 . 0 0 "[ . 1 . 2]" 1
52 1 7 LYS H 1 7 LYS HA 2.800 . 2.800 2.864 2.851 2.876 0.076 2 0 "[ . 1 . 2]" 1
53 1 7 LYS H 1 7 LYS HB3 2.800 . 2.800 2.624 2.514 2.787 . 0 0 "[ . 1 . 2]" 1
54 1 7 LYS H 1 7 LYS HB2 2.800 . 2.800 2.270 2.158 2.365 . 0 0 "[ . 1 . 2]" 1
55 1 4 SER HA 1 7 LYS H 3.500 . 3.500 3.455 3.353 3.562 0.062 10 0 "[ . 1 . 2]" 1
56 1 3 ALA HA 1 7 LYS H 4.400 . 4.400 4.140 3.951 4.353 . 0 0 "[ . 1 . 2]" 1
57 1 5 ARG HA 1 7 LYS H 4.400 . 4.400 4.364 4.294 4.403 0.003 8 0 "[ . 1 . 2]" 1
58 1 7 LYS H 1 9 HIS H 4.400 . 4.400 4.069 3.985 4.106 . 0 0 "[ . 1 . 2]" 1
59 1 7 LYS HA 1 8 GLY H 3.600 . 3.600 3.575 3.569 3.578 . 0 0 "[ . 1 . 2]" 1
60 1 7 LYS H 1 8 GLY H 2.800 . 2.800 2.691 2.642 2.741 . 0 0 "[ . 1 . 2]" 1
61 1 7 LYS HB3 1 8 GLY H 4.000 2.400 4.000 2.465 2.400 2.582 0.000 12 0 "[ . 1 . 2]" 1
62 1 7 LYS HB2 1 8 GLY H 3.600 . 3.600 3.669 3.578 3.722 0.122 20 0 "[ . 1 . 2]" 1
63 1 8 GLY H 1 8 GLY HA3 2.600 . 2.600 2.347 2.344 2.352 . 0 0 "[ . 1 . 2]" 1
64 1 8 GLY H 1 8 GLY HA2 2.800 . 2.800 2.871 2.859 2.884 0.084 14 0 "[ . 1 . 2]" 1
65 1 5 ARG HA 1 8 GLY H 3.500 . 3.500 3.591 3.552 3.635 0.135 16 0 "[ . 1 . 2]" 1
66 1 4 SER HA 1 8 GLY H 4.400 . 4.400 4.321 4.073 4.443 0.043 10 0 "[ . 1 . 2]" 1
67 1 6 CYS HA 1 8 GLY H 4.400 . 4.400 4.418 4.350 4.456 0.056 4 0 "[ . 1 . 2]" 1
68 1 8 GLY HA3 1 9 HIS H 4.000 2.200 4.000 2.868 2.837 2.890 . 0 0 "[ . 1 . 2]" 1
69 1 8 GLY HA2 1 9 HIS H 3.600 . 3.600 3.558 3.547 3.566 . 0 0 "[ . 1 . 2]" 1
70 1 8 GLY H 1 9 HIS H 2.800 . 2.800 2.640 2.585 2.687 . 0 0 "[ . 1 . 2]" 1
71 1 9 HIS H 1 9 HIS HA 2.800 . 2.800 2.859 2.847 2.870 0.070 19 0 "[ . 1 . 2]" 1
72 1 9 HIS H 1 9 HIS HB3 3.000 . 3.000 2.764 2.471 3.007 0.007 9 0 "[ . 1 . 2]" 1
73 1 9 HIS H 1 9 HIS HB2 3.000 . 3.000 2.168 2.006 2.400 . 0 0 "[ . 1 . 2]" 1
74 1 6 CYS HA 1 9 HIS H 3.500 . 3.500 3.329 3.256 3.358 . 0 0 "[ . 1 . 2]" 1
75 1 5 ARG HA 1 9 HIS H 4.400 . 4.400 4.427 4.345 4.486 0.086 13 0 "[ . 1 . 2]" 1
76 1 7 LYS HA 1 9 HIS H 4.400 . 4.400 4.426 4.399 4.458 0.058 3 0 "[ . 1 . 2]" 1
77 1 9 HIS H 1 11 ARG H 4.400 . 4.400 4.129 4.009 4.222 . 0 0 "[ . 1 . 2]" 1
78 1 9 HIS HA 1 10 CYS H 3.600 . 3.600 3.576 3.557 3.589 . 0 0 "[ . 1 . 2]" 1
79 1 9 HIS H 1 10 CYS H 2.800 . 2.800 2.739 2.694 2.799 . 0 0 "[ . 1 . 2]" 1
80 1 9 HIS HB3 1 10 CYS H 3.600 . 3.600 2.500 2.343 2.774 . 0 0 "[ . 1 . 2]" 1
81 1 9 HIS HB2 1 10 CYS H 3.600 . 3.600 3.556 3.342 3.724 0.124 10 0 "[ . 1 . 2]" 1
82 1 10 CYS H 1 10 CYS HA 2.800 . 2.800 2.886 2.867 2.901 0.101 5 0 "[ . 1 . 2]" 1
83 1 10 CYS H 1 10 CYS HB3 3.600 . 3.600 2.770 2.634 2.844 . 0 0 "[ . 1 . 2]" 1
84 1 10 CYS H 1 10 CYS HB2 3.600 . 3.600 2.137 2.091 2.223 . 0 0 "[ . 1 . 2]" 1
85 1 7 LYS HA 1 10 CYS H 3.500 . 3.500 3.556 3.436 3.635 0.135 16 0 "[ . 1 . 2]" 1
86 1 6 CYS HA 1 10 CYS H 4.400 . 4.400 4.195 4.108 4.372 . 0 0 "[ . 1 . 2]" 1
87 1 10 CYS H 1 12 ALA H 4.600 . 4.600 4.061 3.983 4.156 . 0 0 "[ . 1 . 2]" 1
88 1 10 CYS HA 1 11 ARG H 3.600 . 3.600 3.572 3.557 3.583 . 0 0 "[ . 1 . 2]" 1
89 1 10 CYS HB3 1 11 ARG H 4.000 . 4.000 2.563 2.482 2.646 . 0 0 "[ . 1 . 2]" 1
90 1 10 CYS HB2 1 11 ARG H 4.000 . 4.000 3.548 3.504 3.650 . 0 0 "[ . 1 . 2]" 1
91 1 10 CYS H 1 11 ARG H 2.800 2.200 2.800 2.632 2.567 2.702 . 0 0 "[ . 1 . 2]" 1
92 1 11 ARG H 1 11 ARG HA 2.800 . 2.800 2.876 2.867 2.885 0.085 12 0 "[ . 1 . 2]" 1
93 1 11 ARG H 1 11 ARG HB3 3.000 . 3.000 3.085 2.902 3.177 0.177 9 0 "[ . 1 . 2]" 1
94 1 11 ARG H 1 11 ARG HB2 2.800 . 2.800 1.982 1.946 2.039 0.054 9 0 "[ . 1 . 2]" 1
95 1 8 GLY HA3 1 11 ARG H 4.600 3.000 4.600 4.632 4.554 4.692 0.092 1 0 "[ . 1 . 2]" 1
96 1 8 GLY HA2 1 11 ARG H 4.200 2.600 4.200 3.399 3.332 3.441 . 0 0 "[ . 1 . 2]" 1
97 1 7 LYS HA 1 11 ARG H 5.000 2.400 5.000 4.170 3.962 4.435 . 0 0 "[ . 1 . 2]" 1
98 1 9 HIS HA 1 11 ARG H 4.600 . 4.600 4.546 4.446 4.621 0.021 19 0 "[ . 1 . 2]" 1
99 1 11 ARG H 1 13 ARG H 4.400 . 4.400 4.003 3.892 4.168 . 0 0 "[ . 1 . 2]" 1
100 1 11 ARG HA 1 12 ALA H 3.600 . 3.600 3.565 3.559 3.570 . 0 0 "[ . 1 . 2]" 1
101 1 11 ARG HB3 1 12 ALA H 3.200 . 3.200 2.771 2.536 2.926 . 0 0 "[ . 1 . 2]" 1
102 1 11 ARG HB2 1 12 ALA H 3.200 . 3.200 3.242 3.120 3.377 0.177 15 0 "[ . 1 . 2]" 1
103 1 11 ARG H 1 12 ALA H 2.800 . 2.800 2.633 2.604 2.665 . 0 0 "[ . 1 . 2]" 1
104 1 12 ALA H 1 12 ALA HA 2.800 . 2.800 2.871 2.853 2.884 0.084 8 0 "[ . 1 . 2]" 1
105 1 10 CYS HA 1 12 ALA H 4.400 . 4.400 4.424 4.383 4.456 0.056 15 0 "[ . 1 . 2]" 1
106 1 9 HIS HA 1 12 ALA H 3.500 . 3.500 3.546 3.482 3.619 0.119 19 0 "[ . 1 . 2]" 1
107 1 8 GLY HA3 1 12 ALA H 5.000 . 5.000 4.750 4.640 4.909 . 0 0 "[ . 1 . 2]" 1
108 1 8 GLY HA2 1 12 ALA H 5.000 . 5.000 3.906 3.754 4.115 . 0 0 "[ . 1 . 2]" 1
109 1 12 ALA H 1 14 ARG H 4.400 . 4.400 4.068 3.992 4.118 . 0 0 "[ . 1 . 2]" 1
110 1 12 ALA H 1 13 ARG H 2.800 . 2.800 2.637 2.577 2.737 . 0 0 "[ . 1 . 2]" 1
111 1 12 ALA HA 1 13 ARG H 3.600 . 3.600 3.537 3.513 3.571 . 0 0 "[ . 1 . 2]" 1
112 1 12 ALA MB 1 13 ARG H 4.400 . 4.400 2.655 2.485 2.758 . 0 0 "[ . 1 . 2]" 1
113 1 13 ARG H 1 13 ARG HA 2.800 . 2.800 2.946 2.930 2.953 0.153 8 0 "[ . 1 . 2]" 1
114 1 13 ARG H 1 13 ARG HB3 3.600 . 3.600 3.164 2.525 3.531 . 0 0 "[ . 1 . 2]" 1
115 1 13 ARG H 1 13 ARG HB2 3.600 . 3.600 2.186 1.998 2.458 . 0 0 "[ . 1 . 2]" 1
116 1 11 ARG HA 1 13 ARG H 4.400 . 4.400 4.157 4.061 4.376 . 0 0 "[ . 1 . 2]" 1
117 1 10 CYS HA 1 13 ARG H 3.500 . 3.500 3.405 3.321 3.503 0.003 12 0 "[ . 1 . 2]" 1
118 1 9 HIS HA 1 13 ARG H 4.400 . 4.400 4.413 4.343 4.493 0.093 2 0 "[ . 1 . 2]" 1
119 1 13 ARG H 1 15 CYS H 4.000 . 4.000 4.029 3.953 4.107 0.107 7 0 "[ . 1 . 2]" 1
120 1 13 ARG HA 1 14 ARG H 3.600 . 3.600 3.253 3.224 3.297 . 0 0 "[ . 1 . 2]" 1
121 1 13 ARG HB3 1 14 ARG H 4.400 . 4.400 3.998 3.621 4.284 . 0 0 "[ . 1 . 2]" 1
122 1 13 ARG HB2 1 14 ARG H 4.400 . 4.400 3.933 3.670 4.349 . 0 0 "[ . 1 . 2]" 1
123 1 13 ARG H 1 14 ARG H 2.800 . 2.800 2.633 2.577 2.665 . 0 0 "[ . 1 . 2]" 1
124 1 14 ARG H 1 14 ARG HA 2.400 2.200 2.400 2.347 2.343 2.351 . 0 0 "[ . 1 . 2]" 1
125 1 14 ARG H 1 14 ARG HB3 3.600 . 3.600 3.727 3.623 3.859 0.259 10 0 "[ . 1 . 2]" 1
126 1 14 ARG H 1 14 ARG HB2 3.600 . 3.600 3.065 3.021 3.097 . 0 0 "[ . 1 . 2]" 1
127 1 12 ALA HA 1 14 ARG H 4.400 . 4.400 3.640 3.570 3.700 . 0 0 "[ . 1 . 2]" 1
128 1 11 ARG HA 1 14 ARG H 4.200 3.200 4.200 3.656 3.488 3.774 . 0 0 "[ . 1 . 2]" 1
129 1 10 CYS HA 1 14 ARG H 5.000 2.600 5.000 5.191 5.122 5.256 0.256 15 0 "[ . 1 . 2]" 1
130 1 14 ARG HA 1 15 CYS H 2.800 2.200 2.800 2.693 2.645 2.764 . 0 0 "[ . 1 . 2]" 1
131 1 14 ARG H 1 15 CYS H 3.000 2.200 3.000 2.814 2.703 2.873 . 0 0 "[ . 1 . 2]" 1
132 1 14 ARG HB3 1 15 CYS H 4.800 . 4.800 4.324 4.269 4.370 . 0 0 "[ . 1 . 2]" 1
133 1 14 ARG HB2 1 15 CYS H 4.800 . 4.800 4.642 4.566 4.669 . 0 0 "[ . 1 . 2]" 1
134 1 15 CYS H 1 15 CYS HA 2.900 2.100 2.900 2.995 2.988 2.997 0.097 7 0 "[ . 1 . 2]" 1
135 1 15 CYS H 1 15 CYS HB3 3.600 . 3.600 3.712 3.629 3.752 0.152 13 0 "[ . 1 . 2]" 1
136 1 15 CYS H 1 15 CYS HB2 2.800 . 2.800 2.516 2.400 2.580 . 0 0 "[ . 1 . 2]" 1
137 1 11 ARG HA 1 15 CYS H 3.000 . 3.000 2.754 2.632 3.000 . 0 0 "[ . 1 . 2]" 1
138 1 10 CYS HA 1 15 CYS H 4.800 4.200 4.800 4.537 4.309 4.704 . 0 0 "[ . 1 . 2]" 1
139 1 15 CYS HA 1 16 GLY H 2.400 . 2.400 2.265 2.251 2.291 . 0 0 "[ . 1 . 2]" 1
140 1 15 CYS H 1 16 GLY H 4.600 . 4.600 4.479 4.427 4.556 . 0 0 "[ . 1 . 2]" 1
141 1 15 CYS HB3 1 16 GLY H 3.000 2.400 3.000 3.091 3.011 3.142 0.142 19 0 "[ . 1 . 2]" 1
142 1 15 CYS HB2 1 16 GLY H 4.400 . 4.400 4.042 3.979 4.081 . 0 0 "[ . 1 . 2]" 1
143 1 16 GLY H 1 16 GLY HA3 2.600 . 2.600 2.434 2.426 2.446 . 0 0 "[ . 1 . 2]" 1
144 1 16 GLY H 1 16 GLY HA2 2.800 2.400 2.800 2.972 2.968 2.980 0.180 17 0 "[ . 1 . 2]" 1
145 1 16 GLY H 1 33 ARG HB2 3.400 2.600 3.400 2.567 2.518 2.660 0.082 3 0 "[ . 1 . 2]" 1
146 1 16 GLY H 1 33 ARG HB3 4.000 . 4.000 3.050 2.522 3.655 . 0 0 "[ . 1 . 2]" 1
147 1 16 GLY H 1 34 CYS HA 3.600 2.800 3.600 3.473 3.399 3.528 . 0 0 "[ . 1 . 2]" 1
148 1 16 GLY H 1 17 TYR H 2.800 2.200 2.800 2.381 2.259 2.482 . 0 0 "[ . 1 . 2]" 1
149 1 16 GLY HA3 1 17 TYR H 3.400 . 3.400 3.351 3.243 3.412 0.012 14 0 "[ . 1 . 2]" 1
150 1 16 GLY HA2 1 17 TYR H 3.600 . 3.600 3.315 3.243 3.425 . 0 0 "[ . 1 . 2]" 1
151 1 17 TYR H 1 17 TYR HA 2.900 . 2.900 2.989 2.976 2.999 0.099 10 0 "[ . 1 . 2]" 1
152 1 17 TYR H 1 17 TYR HB3 3.600 . 3.600 3.011 2.786 3.105 . 0 0 "[ . 1 . 2]" 1
153 1 17 TYR H 1 17 TYR HB2 4.000 . 4.000 2.781 2.609 2.981 . 0 0 "[ . 1 . 2]" 1
154 1 15 CYS HA 1 17 TYR H 4.600 . 4.600 3.826 3.783 3.893 . 0 0 "[ . 1 . 2]" 1
155 1 15 CYS HB3 1 17 TYR H 3.600 . 3.600 2.766 2.711 2.910 . 0 0 "[ . 1 . 2]" 1
156 1 15 CYS HB2 1 17 TYR H 5.400 . 5.400 3.781 3.638 4.034 . 0 0 "[ . 1 . 2]" 1
157 1 17 TYR H 1 31 CYS HA 5.000 2.400 5.000 5.102 5.046 5.174 0.174 6 0 "[ . 1 . 2]" 1
158 1 17 TYR H 1 34 CYS HA 5.000 2.400 5.000 5.173 5.137 5.227 0.227 8 0 "[ . 1 . 2]" 1
159 1 17 TYR H 1 32 LEU H 3.600 . 3.600 3.539 3.464 3.606 0.006 4 0 "[ . 1 . 2]" 1
160 1 17 TYR H 1 33 ARG HG3 4.400 . 4.400 4.268 4.073 4.457 0.057 19 0 "[ . 1 . 2]" 1
161 1 17 TYR H 1 33 ARG HG2 4.400 . 4.400 4.463 4.137 4.565 0.165 8 0 "[ . 1 . 2]" 1
162 1 17 TYR H 1 33 ARG HB3 4.800 2.200 4.800 3.907 3.455 4.386 . 0 0 "[ . 1 . 2]" 1
163 1 17 TYR H 1 33 ARG HB2 4.800 2.200 4.800 2.417 2.174 2.693 0.026 1 0 "[ . 1 . 2]" 1
164 1 17 TYR HA 1 18 TYR H 2.400 . 2.400 2.278 2.257 2.299 . 0 0 "[ . 1 . 2]" 1
165 1 17 TYR H 1 18 TYR H 4.400 3.800 4.400 4.408 4.369 4.457 0.057 11 0 "[ . 1 . 2]" 1
166 1 17 TYR HB3 1 18 TYR H 3.600 2.800 3.600 3.699 3.616 3.797 0.197 6 0 "[ . 1 . 2]" 1
167 1 17 TYR HB2 1 18 TYR H 4.600 . 4.600 4.364 4.224 4.413 . 0 0 "[ . 1 . 2]" 1
168 1 18 TYR H 1 18 TYR HA 2.800 . 2.800 2.940 2.923 2.952 0.152 11 0 "[ . 1 . 2]" 1
169 1 18 TYR H 1 18 TYR HB3 4.800 . 4.800 3.067 3.016 3.174 . 0 0 "[ . 1 . 2]" 1
170 1 18 TYR H 1 18 TYR HB2 4.800 . 4.800 3.992 3.963 4.024 . 0 0 "[ . 1 . 2]" 1
171 1 18 TYR H 1 32 LEU H 5.000 4.400 5.000 4.468 4.387 4.562 0.013 6 0 "[ . 1 . 2]" 1
172 1 18 TYR H 1 31 CYS HA 5.000 4.400 5.000 4.898 4.850 4.965 . 0 0 "[ . 1 . 2]" 1
173 1 18 TYR H 1 32 LEU MD1 7.000 3.400 7.000 4.894 3.791 5.636 . 0 0 "[ . 1 . 2]" 1
174 1 18 TYR HA 1 19 VAL H 2.400 . 2.400 2.296 2.258 2.354 . 0 0 "[ . 1 . 2]" 1
175 1 18 TYR HB3 1 19 VAL H 4.400 . 4.400 4.286 4.161 4.375 . 0 0 "[ . 1 . 2]" 1
176 1 18 TYR HB2 1 19 VAL H 3.400 . 3.400 3.134 2.916 3.291 . 0 0 "[ . 1 . 2]" 1
177 1 18 TYR H 1 19 VAL H 4.600 4.000 4.600 4.342 4.292 4.389 . 0 0 "[ . 1 . 2]" 1
178 1 19 VAL H 1 19 VAL HA 2.900 . 2.900 3.003 3.000 3.006 0.106 2 0 "[ . 1 . 2]" 1
179 1 19 VAL H 1 19 VAL HB 3.200 . 3.200 2.570 2.464 2.658 . 0 0 "[ . 1 . 2]" 1
180 1 19 VAL H 1 19 VAL QG 5.400 2.600 5.400 2.541 2.432 2.700 0.168 5 0 "[ . 1 . 2]" 1
181 1 19 VAL H 1 30 LYS H 3.400 2.400 3.400 2.670 2.533 2.900 . 0 0 "[ . 1 . 2]" 1
182 1 19 VAL H 1 31 CYS HA 3.600 . 3.600 3.659 3.611 3.696 0.096 16 0 "[ . 1 . 2]" 1
183 1 19 VAL H 1 32 LEU H 5.000 . 5.000 4.880 4.736 4.979 . 0 0 "[ . 1 . 2]" 1
184 1 19 VAL HA 1 20 SER H 2.200 . 2.200 2.285 2.223 2.324 0.124 3 0 "[ . 1 . 2]" 1
185 1 19 VAL HB 1 20 SER H 5.000 . 5.000 4.072 3.879 4.421 . 0 0 "[ . 1 . 2]" 1
186 1 19 VAL QG 1 20 SER H 5.800 . 5.800 2.582 2.289 3.147 . 0 0 "[ . 1 . 2]" 1
187 1 20 SER H 1 20 SER HA 2.900 . 2.900 2.973 2.953 3.003 0.103 16 0 "[ . 1 . 2]" 1
188 1 20 SER H 1 20 SER HB3 4.600 3.000 4.600 3.193 2.959 3.310 0.041 13 0 "[ . 1 . 2]" 1
189 1 20 SER H 1 20 SER HB2 4.600 3.000 4.600 3.855 3.702 3.936 . 0 0 "[ . 1 . 2]" 1
190 1 20 SER H 1 30 LYS H 5.000 . 5.000 4.861 4.774 4.996 . 0 0 "[ . 1 . 2]" 1
191 1 18 TYR QE 1 20 SER H 5.800 . 5.800 4.245 3.620 4.583 . 0 0 "[ . 1 . 2]" 1
192 1 20 SER HA 1 21 VAL H 2.200 . 2.200 2.211 2.200 2.239 0.039 13 0 "[ . 1 . 2]" 1
193 1 20 SER HB3 1 21 VAL H 4.400 2.200 4.400 4.274 4.193 4.322 . 0 0 "[ . 1 . 2]" 1
194 1 20 SER HB2 1 21 VAL H 4.400 2.200 4.400 3.325 3.158 3.458 . 0 0 "[ . 1 . 2]" 1
195 1 21 VAL H 1 21 VAL HA 2.900 . 2.900 2.974 2.969 2.983 0.083 12 0 "[ . 1 . 2]" 1
196 1 21 VAL H 1 21 VAL HB 3.600 2.800 3.600 2.637 2.589 2.657 0.211 12 0 "[ . 1 . 2]" 1
197 1 21 VAL H 1 21 VAL QG 5.800 . 5.800 3.160 3.106 3.179 . 0 0 "[ . 1 . 2]" 1
198 1 21 VAL H 1 29 CYS HA 3.600 . 3.600 3.589 3.499 3.659 0.059 7 0 "[ . 1 . 2]" 1
199 1 21 VAL H 1 28 TYR H 3.000 2.600 3.000 2.855 2.752 2.971 . 0 0 "[ . 1 . 2]" 1
200 1 21 VAL H 1 28 TYR HB3 4.800 3.200 4.800 4.255 3.874 4.552 . 0 0 "[ . 1 . 2]" 1
201 1 21 VAL H 1 28 TYR HB2 3.400 2.600 3.400 2.994 2.823 3.158 . 0 0 "[ . 1 . 2]" 1
202 1 21 VAL HA 1 22 LEU H 2.200 . 2.200 2.232 2.218 2.284 0.084 11 0 "[ . 1 . 2]" 1
203 1 21 VAL HB 1 22 LEU H 4.800 . 4.800 4.462 4.293 4.514 . 0 0 "[ . 1 . 2]" 1
204 1 21 VAL QG 1 22 LEU H 6.800 . 6.800 2.683 2.369 2.780 . 0 0 "[ . 1 . 2]" 1
205 1 21 VAL H 1 22 LEU H 4.800 . 4.800 4.237 4.197 4.369 . 0 0 "[ . 1 . 2]" 1
206 1 22 LEU H 1 22 LEU HA 2.900 . 2.900 2.998 2.996 3.002 0.102 11 0 "[ . 1 . 2]" 1
207 1 22 LEU H 1 22 LEU HB3 2.800 2.200 2.800 2.877 2.849 2.941 0.141 11 0 "[ . 1 . 2]" 1
208 1 22 LEU H 1 22 LEU HB2 3.000 . 3.000 2.453 2.399 2.616 . 0 0 "[ . 1 . 2]" 1
209 1 22 LEU H 1 22 LEU HG 4.800 . 4.800 4.340 4.294 4.425 . 0 0 "[ . 1 . 2]" 1
210 1 22 LEU H 1 28 TYR H 5.000 . 5.000 4.768 4.721 4.808 . 0 0 "[ . 1 . 2]" 1
211 1 22 LEU H 1 27 CYS HA 5.000 . 5.000 4.979 4.926 5.071 0.071 16 0 "[ . 1 . 2]" 1
212 1 22 LEU HA 1 23 TYR H 2.400 . 2.400 2.221 2.211 2.234 . 0 0 "[ . 1 . 2]" 1
213 1 22 LEU HB3 1 23 TYR H 4.800 . 4.800 4.120 3.944 4.202 . 0 0 "[ . 1 . 2]" 1
214 1 22 LEU HB2 1 23 TYR H 4.800 . 4.800 4.617 4.549 4.657 . 0 0 "[ . 1 . 2]" 1
215 1 22 LEU HG 1 23 TYR H 4.600 . 4.600 3.791 3.548 3.932 . 0 0 "[ . 1 . 2]" 1
216 1 22 LEU MD1 1 23 TYR H 6.400 3.800 6.400 4.955 4.767 5.071 . 0 0 "[ . 1 . 2]" 1
217 1 22 LEU MD2 1 23 TYR H 5.400 2.800 5.400 2.681 2.360 2.853 0.440 7 0 "[ . 1 . 2]" 1
218 1 22 LEU H 1 23 TYR H 4.400 2.400 4.400 4.309 4.230 4.453 0.053 20 0 "[ . 1 . 2]" 1
219 1 23 TYR H 1 23 TYR HA 2.900 . 2.900 2.987 2.975 3.005 0.105 19 0 "[ . 1 . 2]" 1
220 1 23 TYR H 1 23 TYR QB 2.800 . 2.800 2.557 2.342 2.640 . 0 0 "[ . 1 . 2]" 1
221 1 23 TYR H 1 27 CYS HA 3.600 . 3.600 3.708 3.637 3.789 0.189 19 0 "[ . 1 . 2]" 1
222 1 23 TYR H 1 28 TYR H 5.000 . 5.000 4.289 4.167 4.559 . 0 0 "[ . 1 . 2]" 1
223 1 23 TYR H 1 26 ARG H 3.000 . 3.000 2.912 2.659 3.015 0.015 2 0 "[ . 1 . 2]" 1
224 1 23 TYR H 1 28 TYR QD 3.600 . 3.600 2.921 2.660 3.299 . 0 0 "[ . 1 . 2]" 1
225 1 23 TYR H 1 28 TYR QE 4.000 . 4.000 2.742 2.228 3.256 . 0 0 "[ . 1 . 2]" 1
226 1 23 TYR H 1 24 ARG H 4.800 . 4.800 4.387 4.259 4.442 . 0 0 "[ . 1 . 2]" 1
227 1 23 TYR HA 1 24 ARG H 2.400 . 2.400 2.276 2.186 2.371 . 0 0 "[ . 1 . 2]" 1
228 1 23 TYR QB 1 24 ARG H 4.400 . 4.400 3.609 3.438 3.870 . 0 0 "[ . 1 . 2]" 1
229 1 23 TYR QD 1 24 ARG H 5.600 . 5.600 3.072 2.263 3.531 . 0 0 "[ . 1 . 2]" 1
230 1 24 ARG H 1 24 ARG HA 2.400 . 2.400 2.351 2.345 2.356 . 0 0 "[ . 1 . 2]" 1
231 1 24 ARG H 1 24 ARG QB . . 2.800 2.787 2.767 2.797 . 0 0 "[ . 1 . 2]" 1
232 1 24 ARG H 1 24 ARG HG3 4.800 . 4.800 4.256 3.927 4.536 . 0 0 "[ . 1 . 2]" 1
233 1 24 ARG H 1 24 ARG HG2 4.800 . 4.800 4.432 3.882 4.812 0.012 9 0 "[ . 1 . 2]" 1
234 1 24 ARG H 1 26 ARG H 4.600 . 4.600 4.230 4.130 4.333 . 0 0 "[ . 1 . 2]" 1
235 1 24 ARG HA 1 25 GLY H 3.000 . 3.000 3.007 2.949 3.057 0.057 11 0 "[ . 1 . 2]" 1
236 1 24 ARG QB 1 25 GLY H 5.000 . 5.000 3.760 3.717 3.794 . 0 0 "[ . 1 . 2]" 1
237 1 24 ARG H 1 25 GLY H 2.800 . 2.800 2.843 2.812 2.874 0.074 20 0 "[ . 1 . 2]" 1
238 1 25 GLY H 1 25 GLY HA3 2.800 . 2.800 2.900 2.866 2.949 0.149 19 0 "[ . 1 . 2]" 1
239 1 25 GLY H 1 25 GLY HA2 2.400 . 2.400 2.360 2.346 2.392 . 0 0 "[ . 1 . 2]" 1
240 1 23 TYR HA 1 25 GLY H 4.400 . 4.400 3.627 3.471 3.871 . 0 0 "[ . 1 . 2]" 1
241 1 23 TYR QB 1 25 GLY H 5.000 3.200 5.000 4.863 4.819 4.906 . 0 0 "[ . 1 . 2]" 1
242 1 25 GLY HA3 1 26 ARG H 3.600 . 3.600 3.473 3.370 3.527 . 0 0 "[ . 1 . 2]" 1
243 1 25 GLY HA2 1 26 ARG H 3.600 . 3.600 3.067 2.934 3.264 . 0 0 "[ . 1 . 2]" 1
244 1 25 GLY H 1 26 ARG H 3.000 . 3.000 2.533 2.374 2.632 . 0 0 "[ . 1 . 2]" 1
245 1 26 ARG H 1 26 ARG HA 2.800 . 2.800 2.988 2.980 2.995 0.195 1 0 "[ . 1 . 2]" 1
246 1 26 ARG H 1 26 ARG QB 3.000 . 3.000 2.449 2.244 2.608 . 0 0 "[ . 1 . 2]" 1
247 1 26 ARG H 1 26 ARG HG3 5.000 . 5.000 4.506 4.356 4.902 . 0 0 "[ . 1 . 2]" 1
248 1 26 ARG H 1 26 ARG HG2 5.000 . 5.000 4.742 4.349 4.953 . 0 0 "[ . 1 . 2]" 1
249 1 22 LEU HA 1 26 ARG H 4.200 . 4.200 4.329 4.283 4.378 0.178 14 0 "[ . 1 . 2]" 1
250 1 22 LEU MD2 1 26 ARG H 5.800 2.200 5.800 2.810 2.531 2.960 . 0 0 "[ . 1 . 2]" 1
251 1 24 ARG HA 1 26 ARG H 4.400 . 4.400 4.550 4.456 4.636 0.236 13 0 "[ . 1 . 2]" 1
252 1 26 ARG H 1 28 TYR QE 4.400 . 4.400 3.790 3.384 4.255 . 0 0 "[ . 1 . 2]" 1
253 1 26 ARG HA 1 27 CYS H 2.200 . 2.200 2.297 2.252 2.369 0.169 14 0 "[ . 1 . 2]" 1
254 1 26 ARG QB 1 27 CYS H 4.400 . 4.400 3.524 3.347 3.725 . 0 0 "[ . 1 . 2]" 1
255 1 26 ARG HG3 1 27 CYS H 5.000 . 5.000 2.737 2.134 4.310 . 0 0 "[ . 1 . 2]" 1
256 1 26 ARG HG2 1 27 CYS H 5.000 . 5.000 3.495 2.525 4.229 . 0 0 "[ . 1 . 2]" 1
257 1 26 ARG H 1 27 CYS H 4.800 . 4.800 4.467 4.404 4.576 . 0 0 "[ . 1 . 2]" 1
258 1 27 CYS H 1 27 CYS HA 2.800 . 2.800 2.984 2.980 2.994 0.194 14 0 "[ . 1 . 2]" 1
259 1 27 CYS H 1 27 CYS HB3 2.800 . 2.800 2.683 2.537 2.795 . 0 0 "[ . 1 . 2]" 1
260 1 27 CYS H 1 27 CYS HB2 2.800 . 2.800 2.580 2.464 2.722 . 0 0 "[ . 1 . 2]" 1
261 1 22 LEU MD2 1 27 CYS H 6.000 . 6.000 4.787 4.580 4.880 . 0 0 "[ . 1 . 2]" 1
262 1 27 CYS HA 1 28 TYR H 2.200 . 2.200 2.170 2.162 2.177 . 0 0 "[ . 1 . 2]" 1
263 1 27 CYS H 1 28 TYR H 4.800 . 4.800 4.400 4.336 4.426 . 0 0 "[ . 1 . 2]" 1
264 1 27 CYS HB3 1 28 TYR H 4.600 . 4.600 4.134 4.051 4.230 . 0 0 "[ . 1 . 2]" 1
265 1 27 CYS HB2 1 28 TYR H 4.600 . 4.600 4.472 4.404 4.504 . 0 0 "[ . 1 . 2]" 1
266 1 28 TYR H 1 28 TYR HA 2.900 . 2.900 2.990 2.987 2.995 0.095 14 0 "[ . 1 . 2]" 1
267 1 28 TYR H 1 28 TYR HB3 3.600 . 3.600 3.622 3.586 3.654 0.054 11 0 "[ . 1 . 2]" 1
268 1 28 TYR H 1 28 TYR HB2 2.800 . 2.800 2.390 2.300 2.506 . 0 0 "[ . 1 . 2]" 1
269 1 22 LEU HA 1 28 TYR H 3.400 . 3.400 3.285 3.106 3.349 . 0 0 "[ . 1 . 2]" 1
270 1 20 SER HA 1 28 TYR H 5.000 4.000 5.000 4.620 4.493 4.759 . 0 0 "[ . 1 . 2]" 1
271 1 21 VAL HB 1 28 TYR H 4.800 3.800 4.800 3.819 3.727 3.954 0.073 11 0 "[ . 1 . 2]" 1
272 1 21 VAL HA 1 28 TYR H 5.200 4.200 5.200 4.715 4.673 4.781 . 0 0 "[ . 1 . 2]" 1
273 1 22 LEU MD2 1 28 TYR H 6.800 . 6.800 5.249 5.106 5.392 . 0 0 "[ . 1 . 2]" 1
274 1 28 TYR HA 1 29 CYS H 2.400 . 2.400 2.294 2.270 2.326 . 0 0 "[ . 1 . 2]" 1
275 1 28 TYR HB3 1 29 CYS H 4.400 . 4.400 4.029 3.972 4.082 . 0 0 "[ . 1 . 2]" 1
276 1 28 TYR HB2 1 29 CYS H 4.400 . 4.400 4.488 4.421 4.540 0.140 19 0 "[ . 1 . 2]" 1
277 1 28 TYR H 1 29 CYS H 4.600 . 4.600 4.092 4.010 4.163 . 0 0 "[ . 1 . 2]" 1
278 1 29 CYS H 1 29 CYS HA 2.900 2.100 2.900 2.993 2.989 2.997 0.097 8 0 "[ . 1 . 2]" 1
279 1 29 CYS H 1 29 CYS HB3 3.800 2.600 3.800 3.581 3.546 3.600 . 0 0 "[ . 1 . 2]" 1
280 1 29 CYS H 1 29 CYS HB2 3.400 2.200 3.400 2.294 2.246 2.323 . 0 0 "[ . 1 . 2]" 1
281 1 21 VAL H 1 29 CYS H 5.000 . 5.000 4.742 4.691 4.793 . 0 0 "[ . 1 . 2]" 1
282 1 20 SER HA 1 29 CYS H 5.000 . 5.000 4.621 4.502 4.703 . 0 0 "[ . 1 . 2]" 1
283 1 29 CYS HA 1 30 LYS H 2.400 . 2.400 2.303 2.253 2.354 . 0 0 "[ . 1 . 2]" 1
284 1 29 CYS HB3 1 30 LYS H 4.600 . 4.600 2.852 2.690 3.043 . 0 0 "[ . 1 . 2]" 1
285 1 29 CYS HB2 1 30 LYS H 4.600 . 4.600 4.050 3.962 4.149 . 0 0 "[ . 1 . 2]" 1
286 1 29 CYS H 1 30 LYS H 4.800 . 4.800 4.559 4.546 4.573 . 0 0 "[ . 1 . 2]" 1
287 1 30 LYS H 1 30 LYS HA 2.900 . 2.900 2.965 2.951 2.981 0.081 16 0 "[ . 1 . 2]" 1
288 1 30 LYS H 1 30 LYS HB3 3.600 . 3.600 3.282 2.846 3.638 0.038 16 0 "[ . 1 . 2]" 1
289 1 30 LYS H 1 30 LYS HB2 3.600 . 3.600 2.798 2.548 3.144 . 0 0 "[ . 1 . 2]" 1
290 1 30 LYS H 1 30 LYS HG3 4.400 . 4.400 4.372 3.904 4.578 0.178 18 0 "[ . 1 . 2]" 1
291 1 30 LYS H 1 30 LYS HG2 4.800 2.400 4.800 4.713 3.897 4.894 0.094 1 0 "[ . 1 . 2]" 1
292 1 20 SER HA 1 30 LYS H 3.800 . 3.800 3.720 3.461 3.813 0.013 14 0 "[ . 1 . 2]" 1
293 1 19 VAL HA 1 30 LYS H 5.200 . 5.200 4.634 4.511 4.783 . 0 0 "[ . 1 . 2]" 1
294 1 30 LYS HA 1 31 CYS H 2.200 . 2.200 2.321 2.293 2.354 0.154 20 0 "[ . 1 . 2]" 1
295 1 30 LYS HB3 1 31 CYS H 4.400 . 4.400 3.320 2.943 3.814 . 0 0 "[ . 1 . 2]" 1
296 1 30 LYS HB2 1 31 CYS H 4.400 . 4.400 4.240 4.162 4.314 . 0 0 "[ . 1 . 2]" 1
297 1 30 LYS QG 1 31 CYS H 5.800 . 5.800 2.690 1.973 3.808 . 0 0 "[ . 1 . 2]" 1
298 1 30 LYS H 1 31 CYS H 4.800 . 4.800 4.385 4.347 4.411 . 0 0 "[ . 1 . 2]" 1
299 1 31 CYS H 1 31 CYS HA 2.900 . 2.900 3.003 2.996 3.007 0.107 6 0 "[ . 1 . 2]" 1
300 1 31 CYS H 1 31 CYS HB3 3.600 . 3.600 2.662 2.608 2.763 . 0 0 "[ . 1 . 2]" 1
301 1 31 CYS H 1 31 CYS HB2 3.600 . 3.600 2.985 2.917 3.025 . 0 0 "[ . 1 . 2]" 1
302 1 18 TYR HA 1 31 CYS H 5.000 . 5.000 4.467 4.370 4.538 . 0 0 "[ . 1 . 2]" 1
303 1 31 CYS HA 1 32 LEU H 2.200 . 2.200 2.231 2.223 2.246 0.046 13 0 "[ . 1 . 2]" 1
304 1 31 CYS HB3 1 32 LEU H 4.000 . 4.000 4.188 4.152 4.230 0.230 4 0 "[ . 1 . 2]" 1
305 1 31 CYS HB2 1 32 LEU H 4.600 2.600 4.600 4.423 4.371 4.475 . 0 0 "[ . 1 . 2]" 1
306 1 31 CYS H 1 32 LEU H 4.800 . 4.800 4.311 4.240 4.368 . 0 0 "[ . 1 . 2]" 1
307 1 32 LEU H 1 32 LEU HA 2.800 . 2.800 2.987 2.981 2.991 0.191 16 0 "[ . 1 . 2]" 1
308 1 32 LEU H 1 32 LEU QB . 2.200 2.800 2.566 2.512 2.639 . 0 0 "[ . 1 . 2]" 1
309 1 32 LEU H 1 32 LEU MD1 6.400 . 6.400 3.479 2.338 4.174 . 0 0 "[ . 1 . 2]" 1
310 1 32 LEU H 1 32 LEU MD2 6.400 . 6.400 4.280 4.061 4.481 . 0 0 "[ . 1 . 2]" 1
311 1 18 TYR HA 1 32 LEU H 3.200 . 3.200 2.895 2.786 2.997 . 0 0 "[ . 1 . 2]" 1
312 1 17 TYR HA 1 32 LEU H 5.000 . 5.000 4.722 4.673 4.773 . 0 0 "[ . 1 . 2]" 1
313 1 15 CYS HB3 1 32 LEU H 5.400 2.400 5.400 3.317 3.237 3.435 . 0 0 "[ . 1 . 2]" 1
314 1 15 CYS HB2 1 32 LEU H 4.400 2.400 4.400 4.475 4.433 4.525 0.125 4 0 "[ . 1 . 2]" 1
315 1 32 LEU HA 1 33 ARG H 2.600 2.200 2.600 2.598 2.545 2.651 0.051 8 0 "[ . 1 . 2]" 1
316 1 32 LEU QB 1 33 ARG H 4.400 . 4.400 2.184 2.097 2.246 . 0 0 "[ . 1 . 2]" 1
317 1 32 LEU QD 1 33 ARG H 6.000 . 6.000 3.186 2.748 3.681 . 0 0 "[ . 1 . 2]" 1
318 1 32 LEU H 1 33 ARG H 4.800 . 4.800 4.443 4.419 4.461 . 0 0 "[ . 1 . 2]" 1
319 1 33 ARG H 1 33 ARG HA 2.400 2.200 2.400 2.355 2.354 2.358 . 0 0 "[ . 1 . 2]" 1
320 1 33 ARG H 1 33 ARG HB3 4.000 . 4.000 4.034 3.954 4.081 0.081 8 0 "[ . 1 . 2]" 1
321 1 33 ARG H 1 33 ARG HB2 3.600 . 3.600 3.478 3.351 3.642 0.042 17 0 "[ . 1 . 2]" 1
322 1 33 ARG H 1 34 CYS H 3.200 . 3.200 2.972 2.868 3.092 . 0 0 "[ . 1 . 2]" 1
323 1 33 ARG HA 1 34 CYS H 3.000 . 3.000 2.674 2.579 2.785 . 0 0 "[ . 1 . 2]" 1
324 1 33 ARG HB3 1 34 CYS H 4.800 . 4.800 4.455 4.432 4.482 . 0 0 "[ . 1 . 2]" 1
325 1 33 ARG HB2 1 34 CYS H 4.800 . 4.800 4.368 4.309 4.396 . 0 0 "[ . 1 . 2]" 1
326 1 34 CYS H 1 34 CYS HA 2.800 . 2.800 2.978 2.969 2.984 0.184 17 0 "[ . 1 . 2]" 1
327 1 34 CYS H 1 34 CYS HB3 3.600 . 3.600 3.638 3.613 3.650 0.050 17 0 "[ . 1 . 2]" 1
328 1 34 CYS H 1 34 CYS HB2 3.600 . 3.600 2.461 2.440 2.485 . 0 0 "[ . 1 . 2]" 1
329 1 15 CYS HA 1 34 CYS H 4.800 . 4.800 4.216 4.087 4.341 . 0 0 "[ . 1 . 2]" 1
330 1 22 LEU HA 1 28 TYR QD 3.600 . 3.600 3.254 2.875 3.458 . 0 0 "[ . 1 . 2]" 1
331 1 27 CYS HA 1 28 TYR QD 4.200 . 4.200 3.324 3.051 3.538 . 0 0 "[ . 1 . 2]" 1
332 1 23 TYR QB 1 28 TYR QD 5.400 . 5.400 3.306 2.962 3.473 . 0 0 "[ . 1 . 2]" 1
333 1 21 VAL HB 1 28 TYR QD 6.000 . 6.000 3.787 3.467 4.068 . 0 0 "[ . 1 . 2]" 1
334 1 21 VAL MG1 1 28 TYR QD 6.000 . 6.000 2.315 1.963 2.914 0.037 9 0 "[ . 1 . 2]" 1
335 1 26 ARG QB 1 28 TYR QE 3.000 . 3.000 2.140 1.920 2.427 0.080 1 0 "[ . 1 . 2]" 1
336 1 23 TYR QB 1 28 TYR QE 3.400 . 3.400 2.360 1.925 2.602 0.075 11 0 "[ . 1 . 2]" 1
337 1 23 TYR QD 1 24 ARG QB 3.600 . 3.600 2.404 1.962 3.137 0.038 9 0 "[ . 1 . 2]" 1
338 1 23 TYR QE 1 24 ARG QB 3.600 . 3.600 3.151 2.921 3.270 . 0 0 "[ . 1 . 2]" 1
339 1 23 TYR QE 1 24 ARG HG3 4.000 . 4.000 3.925 3.669 4.019 0.019 13 0 "[ . 1 . 2]" 1
340 1 23 TYR QE 1 24 ARG HA 5.800 . 5.800 4.798 4.439 5.310 . 0 0 "[ . 1 . 2]" 1
341 1 21 VAL MG1 1 23 TYR QB 4.600 . 4.600 2.667 2.522 2.921 . 0 0 "[ . 1 . 2]" 1
342 1 17 TYR QD 1 33 ARG HG3 4.400 2.200 4.400 3.108 2.679 3.440 . 0 0 "[ . 1 . 2]" 1
343 1 17 TYR QD 1 33 ARG HB2 4.400 2.400 4.400 4.133 3.965 4.208 . 0 0 "[ . 1 . 2]" 1
344 1 17 TYR QD 1 32 LEU MD1 5.400 2.400 5.400 2.707 1.885 3.161 0.515 6 1 "[ .+ 1 . 2]" 1
345 1 17 TYR QD 1 32 LEU QB 4.000 . 4.000 2.532 1.970 2.865 . 0 0 "[ . 1 . 2]" 1
346 1 17 TYR HB3 1 32 LEU QB 3.000 2.200 3.000 2.114 2.008 2.237 0.192 19 0 "[ . 1 . 2]" 1
347 1 17 TYR HB2 1 32 LEU QB 4.000 . 4.000 3.550 3.449 3.627 . 0 0 "[ . 1 . 2]" 1
348 1 18 TYR HD2 1 20 SER HB3 2.800 . 2.800 2.899 2.659 3.022 0.222 5 0 "[ . 1 . 2]" 1
349 1 18 TYR HD2 1 20 SER HB2 4.800 . 4.800 4.616 4.386 4.725 . 0 0 "[ . 1 . 2]" 1
350 1 3 ALA HA 1 18 TYR HE2 3.400 . 3.400 3.410 3.193 3.601 0.201 6 0 "[ . 1 . 2]" 1
351 1 3 ALA MB 1 18 TYR HE2 5.000 . 5.000 3.166 2.532 3.496 . 0 0 "[ . 1 . 2]" 1
352 1 6 CYS HB3 1 18 TYR HD2 4.000 . 4.000 3.245 2.797 3.689 . 0 0 "[ . 1 . 2]" 1
353 1 7 LYS HB2 1 18 TYR HE2 3.400 . 3.400 3.210 2.969 3.415 0.015 18 0 "[ . 1 . 2]" 1
354 1 7 LYS QG 1 18 TYR HE2 5.400 . 5.400 4.201 3.465 4.892 . 0 0 "[ . 1 . 2]" 1
355 1 7 LYS H 1 18 TYR HE2 4.400 . 4.400 3.799 3.365 4.323 . 0 0 "[ . 1 . 2]" 1
356 1 20 SER HA 1 29 CYS HA 2.400 2.200 2.400 2.161 2.067 2.217 0.133 5 0 "[ . 1 . 2]" 1
357 1 20 SER HA 1 29 CYS HB2 5.000 4.000 5.000 4.813 4.500 5.049 0.049 16 0 "[ . 1 . 2]" 1
358 1 19 VAL HA 1 20 SER HA 5.000 4.600 5.000 4.535 4.500 4.563 0.100 16 0 "[ . 1 . 2]" 1
359 1 19 VAL HB 1 20 SER HA 5.000 4.600 5.000 4.635 4.536 4.919 0.064 3 0 "[ . 1 . 2]" 1
360 1 20 SER HA 1 21 VAL HA 5.000 4.600 5.000 4.518 4.512 4.529 0.088 4 0 "[ . 1 . 2]" 1
361 1 20 SER HA 1 21 VAL HB 4.800 4.000 4.800 4.103 4.030 4.196 . 0 0 "[ . 1 . 2]" 1
362 1 6 CYS HB3 1 20 SER HA 5.400 4.800 5.400 4.689 4.646 4.731 0.154 5 0 "[ . 1 . 2]" 1
363 1 6 CYS HB2 1 20 SER HA 5.400 4.800 5.400 4.702 4.658 4.765 0.142 18 0 "[ . 1 . 2]" 1
364 1 18 TYR HA 1 31 CYS HA 2.400 2.200 2.400 2.255 2.238 2.281 . 0 0 "[ . 1 . 2]" 1
365 1 18 TYR HA 1 31 CYS HB3 5.000 4.600 5.000 5.253 5.225 5.285 0.285 18 0 "[ . 1 . 2]" 1
366 1 18 TYR HA 1 31 CYS HB2 5.000 4.600 5.000 4.540 4.490 4.616 0.110 11 0 "[ . 1 . 2]" 1
367 1 10 CYS HB2 1 18 TYR HA 5.000 4.600 5.000 4.542 4.480 4.605 0.120 18 0 "[ . 1 . 2]" 1
368 1 18 TYR HA 1 19 VAL HB 5.000 4.600 5.000 4.579 4.439 4.618 0.161 16 0 "[ . 1 . 2]" 1
369 1 18 TYR HA 1 32 LEU HG 4.800 4.000 4.800 4.700 4.085 4.863 0.063 6 0 "[ . 1 . 2]" 1
370 1 18 TYR HA 1 32 LEU QB 5.000 4.200 5.000 4.048 4.011 4.096 0.189 10 0 "[ . 1 . 2]" 1
371 1 18 TYR HA 1 32 LEU MD1 6.400 2.400 6.400 3.751 2.400 4.709 . 16 0 "[ . 1 . 2]" 1
372 1 18 TYR HB3 1 31 CYS HA 5.000 2.600 5.000 3.484 3.300 3.694 . 0 0 "[ . 1 . 2]" 1
373 1 18 TYR HB2 1 31 CYS HA 5.000 2.600 5.000 2.929 2.711 3.247 . 0 0 "[ . 1 . 2]" 1
374 1 10 CYS HB3 1 31 CYS HA 4.600 2.200 4.600 4.578 4.460 4.623 0.023 14 0 "[ . 1 . 2]" 1
375 1 10 CYS HB2 1 31 CYS HA 3.800 3.000 3.800 3.737 3.548 3.813 0.013 1 0 "[ . 1 . 2]" 1
376 1 15 CYS HB3 1 31 CYS HA 4.600 4.000 4.600 4.359 4.284 4.451 . 0 0 "[ . 1 . 2]" 1
377 1 15 CYS HB2 1 31 CYS HA 5.200 4.200 5.200 4.757 4.691 4.821 . 0 0 "[ . 1 . 2]" 1
378 1 20 SER HB3 1 29 CYS HA 4.200 3.600 4.200 3.639 3.580 3.702 0.020 16 0 "[ . 1 . 2]" 1
379 1 20 SER HB2 1 29 CYS HA 4.200 3.600 4.200 4.068 3.827 4.156 . 0 0 "[ . 1 . 2]" 1
380 1 22 LEU HA 1 27 CYS HA 2.400 . 2.400 2.464 2.439 2.527 0.127 19 0 "[ . 1 . 2]" 1
381 1 22 LEU HA 1 27 CYS HB2 4.800 2.800 4.800 4.550 4.420 4.679 . 0 0 "[ . 1 . 2]" 1
382 1 2 CYS HB2 1 22 LEU HB2 4.400 3.400 4.400 4.460 4.431 4.484 0.084 3 0 "[ . 1 . 2]" 1
383 1 22 LEU HB2 1 27 CYS HA 5.400 4.400 5.400 4.341 4.293 4.384 0.107 11 0 "[ . 1 . 2]" 1
384 1 22 LEU MD1 1 27 CYS HA 5.800 2.800 5.800 4.236 4.057 4.354 . 0 0 "[ . 1 . 2]" 1
385 1 22 LEU MD2 1 27 CYS HA 5.400 2.400 5.400 3.866 3.717 3.997 . 0 0 "[ . 1 . 2]" 1
386 1 22 LEU MD2 1 27 CYS HB2 6.000 . 6.000 4.378 4.245 4.540 . 0 0 "[ . 1 . 2]" 1
387 1 26 ARG HA 1 27 CYS HA 5.000 . 5.000 4.454 4.447 4.470 . 0 0 "[ . 1 . 2]" 1
388 1 2 CYS QB 1 27 CYS HA 6.000 . 6.000 4.267 4.066 4.428 . 0 0 "[ . 1 . 2]" 1
389 1 15 CYS HA 1 34 CYS HA 2.400 . 2.400 1.871 1.836 1.908 0.164 2 0 "[ . 1 . 2]" 1
390 1 15 CYS HA 1 34 CYS HB3 4.600 3.800 4.600 3.735 3.670 3.793 0.130 5 0 "[ . 1 . 2]" 1
391 1 15 CYS HA 1 34 CYS HB2 4.600 3.800 4.600 4.543 4.496 4.580 . 0 0 "[ . 1 . 2]" 1
392 1 21 VAL QG 1 23 TYR HA 7.000 . 7.000 4.396 4.171 4.517 . 0 0 "[ . 1 . 2]" 1
393 1 15 CYS HB3 1 34 CYS HA 4.200 3.400 4.200 3.664 3.562 3.726 . 0 0 "[ . 1 . 2]" 1
394 1 15 CYS HB2 1 34 CYS HA 4.600 3.800 4.600 4.499 4.438 4.542 . 0 0 "[ . 1 . 2]" 1
395 1 30 LYS HA 1 31 CYS HB3 4.800 . 4.800 4.538 4.494 4.586 . 0 0 "[ . 1 . 2]" 1
396 1 30 LYS HA 1 31 CYS HB2 4.800 . 4.800 4.191 4.111 4.245 . 0 0 "[ . 1 . 2]" 1
397 1 6 CYS HA 1 9 HIS HA 5.200 3.800 5.200 5.225 5.047 5.319 0.119 11 0 "[ . 1 . 2]" 1
398 1 6 CYS HA 1 9 HIS HB3 3.400 . 3.400 2.938 2.596 3.269 . 0 0 "[ . 1 . 2]" 1
399 1 6 CYS HA 1 9 HIS HB2 3.400 . 3.400 2.786 2.528 3.103 . 0 0 "[ . 1 . 2]" 1
400 1 6 CYS HA 1 20 SER HB3 5.800 2.600 5.800 5.823 5.654 5.899 0.099 6 0 "[ . 1 . 2]" 1
401 1 6 CYS HB2 1 20 SER HB2 3.600 2.800 3.600 3.542 3.423 3.615 0.015 2 0 "[ . 1 . 2]" 1
402 1 6 CYS HB2 1 20 SER HB3 4.400 2.400 4.400 3.043 2.826 3.155 . 0 0 "[ . 1 . 2]" 1
403 1 6 CYS HA 1 29 CYS HB3 4.800 . 4.800 4.097 4.021 4.170 . 0 0 "[ . 1 . 2]" 1
404 1 6 CYS HA 1 29 CYS HB2 5.200 2.200 5.200 5.119 4.955 5.239 0.039 16 0 "[ . 1 . 2]" 1
405 1 2 CYS HA 1 5 ARG HB3 4.000 . 4.000 3.212 2.649 4.115 0.115 18 0 "[ . 1 . 2]" 1
406 1 2 CYS HA 1 5 ARG HB2 4.000 . 4.000 3.341 2.553 3.731 . 0 0 "[ . 1 . 2]" 1
407 1 2 CYS HB2 1 22 LEU MD1 5.000 . 5.000 2.248 2.149 2.347 . 0 0 "[ . 1 . 2]" 1
408 1 2 CYS HB2 1 22 LEU HG 4.600 3.800 4.600 3.798 3.748 4.067 0.052 12 0 "[ . 1 . 2]" 1
409 1 10 CYS HA 1 13 ARG HB3 4.000 . 4.000 3.667 2.867 4.085 0.085 1 0 "[ . 1 . 2]" 1
410 1 10 CYS HA 1 13 ARG HB2 4.000 . 4.000 2.888 2.388 3.607 . 0 0 "[ . 1 . 2]" 1
411 1 10 CYS HA 1 31 CYS HB3 5.800 . 5.800 4.194 4.120 4.283 . 0 0 "[ . 1 . 2]" 1
412 1 10 CYS HA 1 31 CYS HB2 4.800 2.800 4.800 3.473 3.356 3.591 . 0 0 "[ . 1 . 2]" 1
413 1 10 CYS HA 1 15 CYS HB3 5.000 . 5.000 4.399 4.331 4.488 . 0 0 "[ . 1 . 2]" 1
414 1 10 CYS HA 1 15 CYS HB2 3.600 3.200 3.600 3.128 3.071 3.190 0.129 5 0 "[ . 1 . 2]" 1
415 1 21 VAL HB 1 28 TYR HA 5.000 . 5.000 5.061 5.034 5.089 0.089 18 0 "[ . 1 . 2]" 1
416 1 25 GLY HA3 1 26 ARG HA 5.000 . 5.000 4.595 4.530 4.642 . 0 0 "[ . 1 . 2]" 1
417 1 25 GLY HA2 1 26 ARG HA 5.000 . 5.000 4.539 4.469 4.648 . 0 0 "[ . 1 . 2]" 1
418 1 2 CYS HB3 1 3 ALA HA 4.800 . 4.800 3.998 3.921 4.039 . 0 0 "[ . 1 . 2]" 1
419 1 6 CYS HB3 1 20 SER HB3 4.600 2.200 4.600 3.541 3.427 3.601 . 0 0 "[ . 1 . 2]" 1
420 1 6 CYS HB3 1 20 SER HB2 4.400 . 4.400 4.456 4.373 4.540 0.140 18 0 "[ . 1 . 2]" 1
421 1 3 ALA MB 1 20 SER HB3 5.800 . 5.800 3.382 3.148 3.626 . 0 0 "[ . 1 . 2]" 1
422 1 3 ALA MB 1 20 SER HB2 5.800 . 5.800 2.597 2.265 2.907 . 0 0 "[ . 1 . 2]" 1
423 1 9 HIS HA 1 10 CYS QB 6.000 . 6.000 5.152 5.136 5.164 . 0 0 "[ . 1 . 2]" 1
424 1 9 HIS HA 1 12 ALA MB 4.600 . 4.600 2.581 2.489 2.733 . 0 0 "[ . 1 . 2]" 1
425 1 4 SER HA 1 7 LYS HB3 3.600 . 3.600 2.912 2.650 3.158 . 0 0 "[ . 1 . 2]" 1
426 1 4 SER HA 1 7 LYS HB2 3.600 . 3.600 3.017 2.757 3.311 . 0 0 "[ . 1 . 2]" 1
427 1 16 GLY HA3 1 33 ARG HB3 5.000 . 5.000 3.639 3.047 4.420 . 0 0 "[ . 1 . 2]" 1
428 1 16 GLY HA3 1 33 ARG HB2 5.000 . 5.000 3.638 3.529 3.766 . 0 0 "[ . 1 . 2]" 1
429 1 8 GLY QA 1 11 ARG HB3 5.400 2.400 5.400 3.149 2.870 3.305 . 0 0 "[ . 1 . 2]" 1
430 1 8 GLY QA 1 11 ARG HB2 5.400 2.400 5.400 2.610 2.441 2.798 . 0 0 "[ . 1 . 2]" 1
431 1 22 LEU MD1 1 25 GLY HA2 6.400 3.400 6.400 4.832 4.128 5.282 . 0 0 "[ . 1 . 2]" 1
432 1 22 LEU MD2 1 25 GLY HA2 5.800 2.800 5.800 2.819 2.268 3.198 0.532 14 1 "[ . 1 +. 2]" 1
433 1 2 CYS HB2 1 22 LEU MD2 6.000 . 6.000 4.614 4.474 4.738 . 0 0 "[ . 1 . 2]" 1
434 1 19 VAL HB 1 32 LEU MD1 6.800 . 6.800 4.237 3.243 5.016 . 0 0 "[ . 1 . 2]" 1
435 1 10 CYS HB3 1 15 CYS HB3 4.800 2.400 4.800 4.595 4.499 4.792 . 0 0 "[ . 1 . 2]" 1
436 1 10 CYS HB2 1 15 CYS HB3 5.000 2.600 5.000 5.193 5.153 5.227 0.227 14 0 "[ . 1 . 2]" 1
437 1 10 CYS HB3 1 15 CYS HB2 4.400 . 4.400 3.386 3.309 3.631 . 0 0 "[ . 1 . 2]" 1
438 1 10 CYS HB2 1 15 CYS HB2 4.400 . 4.400 4.221 4.177 4.288 . 0 0 "[ . 1 . 2]" 1
439 1 21 VAL HB 1 28 TYR QB 5.800 . 5.800 2.162 2.106 2.232 . 0 0 "[ . 1 . 2]" 1
440 1 21 VAL MG1 1 28 TYR QB 6.800 . 6.800 2.469 2.309 2.723 . 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 7
_Distance_constraint_stats_list.Viol_count 92
_Distance_constraint_stats_list.Viol_total 135.400
_Distance_constraint_stats_list.Viol_max 0.166
_Distance_constraint_stats_list.Viol_rms 0.0572
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0484
_Distance_constraint_stats_list.Viol_average_violations_only 0.0736
_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 16 GLY 0.633 0.074 6 0 "[ . 1 . 2]"
1 17 TYR 2.558 0.166 5 0 "[ . 1 . 2]"
1 19 VAL 0.575 0.065 14 0 "[ . 1 . 2]"
1 21 VAL 2.768 0.156 11 0 "[ . 1 . 2]"
1 23 TYR 0.236 0.038 19 0 "[ . 1 . 2]"
1 26 ARG 0.236 0.038 19 0 "[ . 1 . 2]"
1 28 TYR 2.768 0.156 11 0 "[ . 1 . 2]"
1 30 LYS 0.575 0.065 14 0 "[ . 1 . 2]"
1 32 LEU 2.558 0.166 5 0 "[ . 1 . 2]"
1 33 ARG 0.633 0.074 6 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 19 VAL O 1 30 LYS H 2.200 . 2.200 1.970 1.845 2.224 0.055 15 0 "[ . 1 . 2]" 2
2 1 19 VAL H 1 30 LYS O 2.200 . 2.200 1.930 1.835 2.059 0.065 14 0 "[ . 1 . 2]" 2
3 1 21 VAL O 1 28 TYR H 2.200 . 2.200 1.762 1.744 1.780 0.156 11 0 "[ . 1 . 2]" 2
4 1 23 TYR O 1 26 ARG H 2.200 . 2.200 1.904 1.862 1.970 0.038 19 0 "[ . 1 . 2]" 2
5 1 23 TYR H 1 26 ARG O 2.200 . 2.200 2.026 1.868 2.145 0.032 7 0 "[ . 1 . 2]" 2
6 1 17 TYR O 1 32 LEU H 2.200 . 2.200 1.772 1.734 1.817 0.166 5 0 "[ . 1 . 2]" 2
7 1 16 GLY H 1 33 ARG O 2.200 . 2.200 1.875 1.826 1.993 0.074 6 0 "[ . 1 . 2]" 2
stop_
save_
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