NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380393 |
1idh   |
5024 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1idh
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 256
_Distance_constraint_stats_list.Viol_count 366
_Distance_constraint_stats_list.Viol_total 1074.370
_Distance_constraint_stats_list.Viol_max 2.879
_Distance_constraint_stats_list.Viol_rms 0.1019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.1468
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.365 0.077 11 0 "[ . 1 . 2]"
1 3 CYS 0.470 0.176 12 0 "[ . 1 . 2]"
1 4 HIS 0.013 0.013 14 0 "[ . 1 . 2]"
1 5 THR 1.848 0.370 6 0 "[ . 1 . 2]"
1 6 THR 0.018 0.018 20 0 "[ . 1 . 2]"
1 7 ALA 0.013 0.013 7 0 "[ . 1 . 2]"
1 8 THR 22.214 2.879 3 12 "[ + .* **1*** * -***]"
1 10 PRO 1.187 0.255 4 0 "[ . 1 . 2]"
1 11 ILE 1.723 0.255 4 0 "[ . 1 . 2]"
1 12 SER 2.486 0.370 6 0 "[ . 1 . 2]"
1 13 ALA 0.115 0.115 10 0 "[ . 1 . 2]"
1 14 VAL 0.005 0.005 4 0 "[ . 1 . 2]"
1 15 THR 0.087 0.077 11 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.717 0.435 7 0 "[ . 1 . 2]"
1 21 ASN 0.705 0.435 7 0 "[ . 1 . 2]"
1 22 LEU 0.841 0.193 3 0 "[ . 1 . 2]"
1 23 CYS 0.528 0.193 3 0 "[ . 1 . 2]"
1 24 TYR 1.245 0.200 1 0 "[ . 1 . 2]"
1 25 ARG 1.882 0.353 10 0 "[ . 1 . 2]"
1 26 LYS 1.094 0.178 1 0 "[ . 1 . 2]"
1 27 MET 1.727 0.348 12 0 "[ . 1 . 2]"
1 28 TRP 0.430 0.141 2 0 "[ . 1 . 2]"
1 29 CYS 1.446 0.342 10 0 "[ . 1 . 2]"
1 30 ASP 0.165 0.165 3 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 1.214 0.342 10 0 "[ . 1 . 2]"
1 38 LYS 1.124 0.164 7 0 "[ . 1 . 2]"
1 39 VAL 0.579 0.146 5 0 "[ . 1 . 2]"
1 40 VAL 1.728 0.348 12 0 "[ . 1 . 2]"
1 41 GLU 0.069 0.030 12 0 "[ . 1 . 2]"
1 42 LEU 1.591 0.353 10 0 "[ . 1 . 2]"
1 43 GLY 0.800 0.200 1 0 "[ . 1 . 2]"
1 44 CYS 0.389 0.124 15 0 "[ . 1 . 2]"
1 45 ALA 0.604 0.101 20 0 "[ . 1 . 2]"
1 46 ALA 0.686 0.076 17 0 "[ . 1 . 2]"
1 47 THR 0.865 0.101 20 0 "[ . 1 . 2]"
1 48 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 SER 0.037 0.037 3 0 "[ . 1 . 2]"
1 51 LYS 0.037 0.037 3 0 "[ . 1 . 2]"
1 52 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 TYR 10.325 0.526 1 20 [+**-****************]
1 55 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 GLU 0.463 0.081 1 0 "[ . 1 . 2]"
1 57 VAL 1.424 0.316 3 0 "[ . 1 . 2]"
1 58 THR 1.309 0.316 3 0 "[ . 1 . 2]"
1 59 CYS 0.416 0.103 3 0 "[ . 1 . 2]"
1 60 CYS 0.621 0.169 13 0 "[ . 1 . 2]"
1 61 SER 0.424 0.169 13 0 "[ . 1 . 2]"
1 62 THR 0.058 0.036 3 0 "[ . 1 . 2]"
1 63 ASP 0.413 0.072 18 0 "[ . 1 . 2]"
1 64 LYS 1.122 0.399 5 0 "[ . 1 . 2]"
1 65 CYS 0.944 0.399 5 0 "[ . 1 . 2]"
1 66 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 LYS 0.005 0.005 11 0 "[ . 1 . 2]"
1 71 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 ARG 0.162 0.123 20 0 "[ . 1 . 2]"
2 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 4 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 6 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 7 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 VAL 0.493 0.094 16 0 "[ . 1 . 2]"
2 9 TYR 0.141 0.094 16 0 "[ . 1 . 2]"
2 10 TYR 0.249 0.148 12 0 "[ . 1 . 2]"
2 11 THR 1.082 0.164 7 0 "[ . 1 . 2]"
2 12 CYS 22.183 2.879 3 12 "[ + .* **1*** * -***]"
2 13 CYS 0.007 0.007 7 0 "[ . 1 . 2]"
2 15 ASP 0.032 0.028 14 0 "[ . 1 . 2]"
2 16 THR 1.468 0.106 19 0 "[ . 1 . 2]"
2 18 TYR 1.435 0.106 19 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 ILE HA 1 2 VAL H 4.000 . 4.000 2.779 2.138 3.580 . 0 0 "[ . 1 . 2]" 1
2 1 1 ILE QG 1 2 VAL H 5.000 . 5.000 2.801 1.817 3.806 . 0 0 "[ . 1 . 2]" 1
3 1 1 ILE QG 1 62 THR H 5.000 . 5.000 3.357 2.264 3.889 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL H 1 2 VAL HB 4.000 . 4.000 3.332 2.248 4.022 0.022 20 0 "[ . 1 . 2]" 1
5 1 2 VAL H 1 2 VAL QG 4.000 . 4.000 2.610 1.870 2.954 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL H 1 63 ASP HA 5.000 . 5.000 4.560 3.051 5.050 0.050 12 0 "[ . 1 . 2]" 1
7 1 2 VAL HA 1 3 CYS H 5.000 . 5.000 2.443 2.180 2.751 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL QG 1 3 CYS H . . 4.000 2.206 1.726 3.099 0.074 17 0 "[ . 1 . 2]" 1
9 1 2 VAL QG 1 15 THR H 5.000 . 5.000 2.841 1.723 3.826 0.077 11 0 "[ . 1 . 2]" 1
10 1 2 VAL QG 1 16 CYS H 5.000 . 5.000 3.262 1.874 3.801 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 3 CYS QB 3.000 . 3.000 2.665 2.146 2.913 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 15 THR HG1 5.000 . 5.000 3.852 3.172 4.180 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 4 HIS H 5.000 . 5.000 2.652 2.120 3.549 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HA 1 64 LYS H 5.000 . 5.000 4.758 2.838 5.176 0.176 12 0 "[ . 1 . 2]" 1
15 1 3 CYS QB 1 4 HIS H 5.000 . 5.000 3.107 1.813 4.065 . 0 0 "[ . 1 . 2]" 1
16 1 4 HIS H 1 4 HIS HD1 5.000 . 5.000 2.772 1.962 4.269 . 0 0 "[ . 1 . 2]" 1
17 1 4 HIS H 1 14 VAL QG 4.000 . 4.000 2.501 1.945 3.052 . 0 0 "[ . 1 . 2]" 1
18 1 4 HIS HA 1 5 THR H 4.000 . 4.000 2.366 2.114 3.499 . 0 0 "[ . 1 . 2]" 1
19 1 4 HIS QB 1 5 THR H 4.000 . 4.000 2.832 1.911 3.884 . 0 0 "[ . 1 . 2]" 1
20 1 4 HIS HD1 1 64 LYS QB 5.000 . 5.000 3.135 1.787 4.209 0.013 14 0 "[ . 1 . 2]" 1
21 1 4 HIS HD1 1 66 ASN H 5.000 . 5.000 3.954 2.960 4.781 . 0 0 "[ . 1 . 2]" 1
22 1 5 THR H 1 12 SER H 4.000 . 4.000 3.977 3.055 4.370 0.370 6 0 "[ . 1 . 2]" 1
23 1 5 THR HA 1 6 THR H 5.000 . 5.000 2.642 2.063 3.559 . 0 0 "[ . 1 . 2]" 1
24 1 5 THR HA 1 7 ALA H 5.000 . 5.000 3.918 3.061 5.013 0.013 7 0 "[ . 1 . 2]" 1
25 1 5 THR HB 1 6 THR H 5.000 . 5.000 3.405 1.808 4.454 . 0 0 "[ . 1 . 2]" 1
26 1 5 THR HG1 1 7 ALA H 5.000 . 5.000 3.540 2.245 4.242 . 0 0 "[ . 1 . 2]" 1
27 1 5 THR HG1 1 12 SER H 5.000 . 5.000 2.629 1.736 3.982 0.064 11 0 "[ . 1 . 2]" 1
28 1 5 THR HG1 1 14 VAL H 5.000 . 5.000 3.444 2.250 4.056 . 0 0 "[ . 1 . 2]" 1
29 1 6 THR H 1 6 THR HB 4.000 . 4.000 3.236 2.452 4.018 0.018 20 0 "[ . 1 . 2]" 1
30 1 6 THR H 1 7 ALA H 5.000 . 5.000 2.845 1.967 3.763 . 0 0 "[ . 1 . 2]" 1
31 1 6 THR HA 1 7 ALA H 5.000 . 5.000 3.113 2.360 3.573 . 0 0 "[ . 1 . 2]" 1
32 1 7 ALA HA 1 8 THR H 4.000 . 4.000 2.887 2.169 3.578 . 0 0 "[ . 1 . 2]" 1
33 1 8 THR H 1 8 THR HB 4.000 . 4.000 3.421 2.654 4.038 0.038 4 0 "[ . 1 . 2]" 1
34 1 8 THR HB 2 12 CYS H 5.000 . 5.000 5.983 4.209 7.879 2.879 3 12 "[ + .* **1*** * -***]" 1
35 1 10 PRO HA 1 11 ILE H 5.000 . 5.000 3.427 3.084 3.577 . 0 0 "[ . 1 . 2]" 1
36 1 10 PRO QB 1 11 ILE H 5.000 . 5.000 2.280 1.545 3.415 0.255 4 0 "[ . 1 . 2]" 1
37 1 10 PRO QD 2 16 THR H 5.000 . 5.000 4.119 2.118 4.623 . 0 0 "[ . 1 . 2]" 1
38 1 10 PRO QG 1 11 ILE H 3.000 . 3.000 2.243 1.841 2.630 . 0 0 "[ . 1 . 2]" 1
39 1 10 PRO QG 2 15 ASP H 5.000 . 5.000 3.900 2.341 4.516 . 0 0 "[ . 1 . 2]" 1
40 1 11 ILE HA 1 12 SER H 5.000 . 5.000 2.760 2.175 3.582 . 0 0 "[ . 1 . 2]" 1
41 1 11 ILE HB 1 12 SER H 4.000 . 4.000 3.002 1.865 4.205 0.205 17 0 "[ . 1 . 2]" 1
42 1 11 ILE QG 1 12 SER H 4.000 . 4.000 2.594 1.876 3.261 . 0 0 "[ . 1 . 2]" 1
43 1 12 SER HA 1 13 ALA H 4.000 . 4.000 3.061 2.133 3.571 . 0 0 "[ . 1 . 2]" 1
44 1 12 SER QB 1 13 ALA H . . 4.000 2.547 1.685 3.673 0.115 10 0 "[ . 1 . 2]" 1
45 1 13 ALA HA 1 14 VAL H 4.000 . 4.000 2.545 2.145 3.523 . 0 0 "[ . 1 . 2]" 1
46 1 14 VAL H 1 14 VAL QG 3.000 . 3.000 1.955 1.795 2.331 0.005 4 0 "[ . 1 . 2]" 1
47 1 14 VAL H 1 15 THR HG1 5.000 . 5.000 3.622 2.916 4.060 . 0 0 "[ . 1 . 2]" 1
48 1 14 VAL HA 1 15 THR H 5.000 . 5.000 2.914 2.153 3.572 . 0 0 "[ . 1 . 2]" 1
49 1 15 THR HA 1 16 CYS H 4.000 . 4.000 2.233 2.131 2.493 . 0 0 "[ . 1 . 2]" 1
50 1 15 THR HB 1 16 CYS H 5.000 . 5.000 3.519 2.230 4.514 . 0 0 "[ . 1 . 2]" 1
51 1 18 PRO QB 1 19 GLY H 3.000 . 3.000 2.338 1.940 2.731 . 0 0 "[ . 1 . 2]" 1
52 1 19 GLY H 1 20 GLU H 5.000 . 5.000 3.838 1.962 4.664 . 0 0 "[ . 1 . 2]" 1
53 1 19 GLY QA 1 20 GLU H 3.000 . 3.000 2.318 2.097 2.862 . 0 0 "[ . 1 . 2]" 1
54 1 20 GLU HA 1 21 ASN H 3.000 . 3.000 2.622 2.137 3.435 0.435 7 0 "[ . 1 . 2]" 1
55 1 20 GLU HA 1 22 LEU H 5.000 . 5.000 4.463 3.029 5.149 0.149 17 0 "[ . 1 . 2]" 1
56 1 21 ASN H 1 22 LEU H 5.000 . 5.000 2.855 1.896 3.611 . 0 0 "[ . 1 . 2]" 1
57 1 21 ASN H 1 46 ALA HA 5.000 . 5.000 4.400 2.533 5.076 0.076 17 0 "[ . 1 . 2]" 1
58 1 21 ASN HA 1 22 LEU H 5.000 . 5.000 2.850 2.215 3.580 . 0 0 "[ . 1 . 2]" 1
59 1 21 ASN QB 1 22 LEU H 5.000 . 5.000 3.526 1.900 4.031 . 0 0 "[ . 1 . 2]" 1
60 1 22 LEU H 1 22 LEU QD 5.000 . 5.000 2.589 1.699 3.684 0.101 18 0 "[ . 1 . 2]" 1
61 1 22 LEU H 1 22 LEU HG 5.000 . 5.000 3.646 1.973 5.043 0.043 3 0 "[ . 1 . 2]" 1
62 1 22 LEU H 1 45 ALA H 5.000 . 5.000 4.194 2.038 5.089 0.089 4 0 "[ . 1 . 2]" 1
63 1 22 LEU H 1 61 SER QB 5.000 . 5.000 4.174 2.634 4.606 . 0 0 "[ . 1 . 2]" 1
64 1 22 LEU HA 1 23 CYS H 5.000 . 5.000 2.564 2.132 3.561 . 0 0 "[ . 1 . 2]" 1
65 1 22 LEU QB 1 23 CYS H 5.000 . 5.000 2.873 1.607 4.013 0.193 3 0 "[ . 1 . 2]" 1
66 1 22 LEU QB 1 45 ALA H 5.000 . 5.000 3.799 2.339 4.700 . 0 0 "[ . 1 . 2]" 1
67 1 22 LEU QB 1 60 CYS H 5.000 . 5.000 3.276 1.937 4.520 . 0 0 "[ . 1 . 2]" 1
68 1 22 LEU QB 1 61 SER H 5.000 . 5.000 3.480 1.799 4.544 0.001 20 0 "[ . 1 . 2]" 1
69 1 23 CYS H 1 23 CYS QB 3.000 . 3.000 2.430 2.061 2.791 . 0 0 "[ . 1 . 2]" 1
70 1 23 CYS H 1 60 CYS H 5.000 . 5.000 4.023 1.906 5.085 0.085 16 0 "[ . 1 . 2]" 1
71 1 23 CYS HA 1 24 TYR H 5.000 . 5.000 2.688 2.162 3.489 . 0 0 "[ . 1 . 2]" 1
72 1 23 CYS HA 1 44 CYS HA 4.000 . 4.000 1.988 1.746 2.857 0.054 4 0 "[ . 1 . 2]" 1
73 1 23 CYS HA 1 45 ALA H 5.000 . 5.000 3.817 2.344 4.638 . 0 0 "[ . 1 . 2]" 1
74 1 23 CYS QB 1 24 TYR H 5.000 . 5.000 3.506 2.090 4.055 . 0 0 "[ . 1 . 2]" 1
75 1 24 TYR H 1 24 TYR QD 4.000 . 4.000 3.053 1.958 4.066 0.066 3 0 "[ . 1 . 2]" 1
76 1 24 TYR H 1 43 GLY H 5.000 . 5.000 4.033 1.843 5.200 0.200 1 0 "[ . 1 . 2]" 1
77 1 24 TYR H 1 44 CYS HA 4.000 . 4.000 2.736 1.676 3.940 0.124 15 0 "[ . 1 . 2]" 1
78 1 24 TYR HA 1 25 ARG H 5.000 . 5.000 2.618 2.150 3.539 . 0 0 "[ . 1 . 2]" 1
79 1 24 TYR HA 1 59 CYS HA 4.000 . 4.000 3.001 1.959 4.085 0.085 3 0 "[ . 1 . 2]" 1
80 1 24 TYR HA 1 60 CYS H 5.000 . 5.000 3.335 1.938 4.934 . 0 0 "[ . 1 . 2]" 1
81 1 24 TYR QB 1 25 ARG H 5.000 . 5.000 2.795 1.705 3.923 0.095 1 0 "[ . 1 . 2]" 1
82 1 24 TYR QD 1 44 CYS HA 5.000 . 5.000 4.039 3.282 5.123 0.123 15 0 "[ . 1 . 2]" 1
83 1 24 TYR QD 1 45 ALA H 5.000 . 5.000 3.583 2.295 4.520 . 0 0 "[ . 1 . 2]" 1
84 1 24 TYR QD 1 45 ALA MB 5.000 . 5.000 2.447 1.824 3.574 . 0 0 "[ . 1 . 2]" 1
85 1 24 TYR QD 1 57 VAL QG 5.000 . 5.000 2.409 1.657 3.363 0.143 3 0 "[ . 1 . 2]" 1
86 1 25 ARG H 1 59 CYS HA 5.000 . 5.000 4.604 2.903 5.103 0.103 3 0 "[ . 1 . 2]" 1
87 1 25 ARG HA 1 26 LYS H 4.000 . 4.000 2.526 2.153 3.570 . 0 0 "[ . 1 . 2]" 1
88 1 25 ARG HA 1 42 LEU HA 4.000 . 4.000 3.384 2.344 4.353 0.353 10 0 "[ . 1 . 2]" 1
89 1 25 ARG HA 1 43 GLY H 5.000 . 5.000 4.364 3.162 5.108 0.108 3 0 "[ . 1 . 2]" 1
90 1 25 ARG QB 1 26 LYS H 5.000 . 5.000 3.220 1.686 4.045 0.114 10 0 "[ . 1 . 2]" 1
91 1 26 LYS H 1 26 LYS QG 5.000 . 5.000 3.565 2.101 4.337 . 0 0 "[ . 1 . 2]" 1
92 1 26 LYS H 1 41 GLU H 5.000 . 5.000 4.201 2.662 5.011 0.011 13 0 "[ . 1 . 2]" 1
93 1 26 LYS H 1 41 GLU QB 5.000 . 5.000 3.331 1.784 4.547 0.016 6 0 "[ . 1 . 2]" 1
94 1 26 LYS H 1 42 LEU HA 5.000 . 5.000 4.079 2.622 5.077 0.077 1 0 "[ . 1 . 2]" 1
95 1 26 LYS HA 1 27 MET H 4.000 . 4.000 2.452 2.145 3.527 . 0 0 "[ . 1 . 2]" 1
96 1 26 LYS HA 1 57 VAL HA 4.000 . 4.000 2.643 1.872 4.178 0.178 1 0 "[ . 1 . 2]" 1
97 1 26 LYS HA 1 58 THR H 5.000 . 5.000 4.673 3.978 5.134 0.134 19 0 "[ . 1 . 2]" 1
98 1 26 LYS QB 1 27 MET H 5.000 . 5.000 3.090 1.817 4.011 . 0 0 "[ . 1 . 2]" 1
99 1 26 LYS QB 1 27 MET HA 5.000 . 5.000 4.148 3.756 4.556 . 0 0 "[ . 1 . 2]" 1
100 1 26 LYS QG 1 27 MET H 5.000 . 5.000 3.315 1.883 4.431 . 0 0 "[ . 1 . 2]" 1
101 1 27 MET H 1 56 GLU H 5.000 . 5.000 4.916 4.122 5.081 0.081 1 0 "[ . 1 . 2]" 1
102 1 27 MET H 1 56 GLU QG 4.000 . 4.000 2.897 1.945 3.533 . 0 0 "[ . 1 . 2]" 1
103 1 27 MET H 1 57 VAL HA 5.000 . 5.000 3.882 2.588 5.019 0.019 16 0 "[ . 1 . 2]" 1
104 1 27 MET HA 1 28 TRP H 4.000 . 4.000 2.409 2.150 3.090 . 0 0 "[ . 1 . 2]" 1
105 1 27 MET HA 1 40 VAL HA 4.000 . 4.000 3.866 2.574 4.348 0.348 12 0 "[ . 1 . 2]" 1
106 1 28 TRP H 1 39 VAL HB 4.000 . 4.000 2.565 1.967 4.033 0.033 5 0 "[ . 1 . 2]" 1
107 1 28 TRP H 1 39 VAL QG 4.000 . 4.000 2.507 1.659 3.139 0.141 2 0 "[ . 1 . 2]" 1
108 1 28 TRP HA 1 29 CYS H 5.000 . 5.000 2.896 2.214 3.561 . 0 0 "[ . 1 . 2]" 1
109 1 28 TRP HA 1 29 CYS QB 5.000 . 5.000 4.243 3.744 4.727 . 0 0 "[ . 1 . 2]" 1
110 1 28 TRP QB 1 29 CYS H 5.000 . 5.000 2.465 1.732 4.058 0.068 12 0 "[ . 1 . 2]" 1
111 1 28 TRP QB 1 29 CYS QB 5.000 . 5.000 4.087 3.030 4.616 . 0 0 "[ . 1 . 2]" 1
112 1 28 TRP QB 1 39 VAL HA 5.000 . 5.000 4.379 3.572 4.629 . 0 0 "[ . 1 . 2]" 1
113 1 29 CYS HA 1 30 ASP H 4.000 . 4.000 2.787 2.137 3.569 . 0 0 "[ . 1 . 2]" 1
114 1 29 CYS HA 1 37 GLY H 4.000 . 4.000 4.051 3.872 4.342 0.342 10 0 "[ . 1 . 2]" 1
115 1 29 CYS QB 1 30 ASP H 5.000 . 5.000 2.841 1.635 3.979 0.165 3 0 "[ . 1 . 2]" 1
116 1 30 ASP HA 1 31 ALA H 5.000 . 5.000 2.746 2.133 3.571 . 0 0 "[ . 1 . 2]" 1
117 1 31 ALA MB 1 32 PHE H 5.000 . 5.000 2.434 1.827 3.721 . 0 0 "[ . 1 . 2]" 1
118 1 32 PHE H 1 33 CYS H 5.000 . 5.000 3.320 2.081 4.526 . 0 0 "[ . 1 . 2]" 1
119 1 32 PHE HA 1 33 CYS H 5.000 . 5.000 2.769 2.159 3.547 . 0 0 "[ . 1 . 2]" 1
120 1 33 CYS H 1 34 SER H 5.000 . 5.000 3.716 2.859 4.638 . 0 0 "[ . 1 . 2]" 1
121 1 33 CYS HA 1 34 SER H 4.000 . 4.000 2.776 2.139 3.578 . 0 0 "[ . 1 . 2]" 1
122 1 34 SER H 1 35 SER H 5.000 . 5.000 2.959 1.945 4.136 . 0 0 "[ . 1 . 2]" 1
123 1 34 SER HA 1 35 SER H 4.000 . 4.000 3.262 2.185 3.574 . 0 0 "[ . 1 . 2]" 1
124 1 35 SER H 1 35 SER HA 3.000 . 3.000 2.771 2.270 2.941 . 0 0 "[ . 1 . 2]" 1
125 1 35 SER HA 1 36 ARG H 5.000 . 5.000 2.913 2.139 3.570 . 0 0 "[ . 1 . 2]" 1
126 1 36 ARG H 1 36 ARG HA 3.000 . 3.000 2.809 2.302 2.945 . 0 0 "[ . 1 . 2]" 1
127 1 36 ARG H 1 36 ARG QB 3.000 . 3.000 2.475 2.075 2.680 . 0 0 "[ . 1 . 2]" 1
128 1 36 ARG H 1 36 ARG QD 5.000 . 5.000 3.593 1.945 4.441 . 0 0 "[ . 1 . 2]" 1
129 1 36 ARG H 1 36 ARG QG 5.000 . 5.000 3.225 1.962 4.187 . 0 0 "[ . 1 . 2]" 1
130 1 37 GLY QA 1 38 LYS H 5.000 . 5.000 2.479 2.088 2.931 . 0 0 "[ . 1 . 2]" 1
131 1 38 LYS H 1 38 LYS QD 3.000 . 3.000 2.454 1.996 2.902 . 0 0 "[ . 1 . 2]" 1
132 1 38 LYS H 1 38 LYS QG 5.000 . 5.000 3.038 1.975 4.032 . 0 0 "[ . 1 . 2]" 1
133 1 38 LYS H 1 39 VAL H 5.000 . 5.000 3.353 1.796 4.534 0.004 17 0 "[ . 1 . 2]" 1
134 1 38 LYS H 1 70 LYS QG 4.000 . 4.000 3.315 1.842 3.772 . 0 0 "[ . 1 . 2]" 1
135 1 38 LYS HA 1 39 VAL H 4.000 . 4.000 2.760 2.138 3.583 . 0 0 "[ . 1 . 2]" 1
136 1 38 LYS HA 2 11 THR H 5.000 . 5.000 5.041 4.788 5.164 0.164 7 0 "[ . 1 . 2]" 1
137 1 38 LYS QB 1 39 VAL H 5.000 . 5.000 3.457 1.761 4.061 0.039 5 0 "[ . 1 . 2]" 1
138 1 38 LYS QB 1 71 GLN H 4.000 . 4.000 3.450 2.901 3.764 . 0 0 "[ . 1 . 2]" 1
139 1 39 VAL H 1 39 VAL QG . . 4.000 2.468 1.879 3.186 . 0 0 "[ . 1 . 2]" 1
140 1 39 VAL HA 1 40 VAL H 4.000 . 4.000 2.540 2.099 3.559 . 0 0 "[ . 1 . 2]" 1
141 1 39 VAL HA 2 9 TYR QB 5.000 . 5.000 3.348 1.937 4.534 . 0 0 "[ . 1 . 2]" 1
142 1 39 VAL HB 1 40 VAL H 5.000 . 5.000 3.800 1.772 4.532 0.028 1 0 "[ . 1 . 2]" 1
143 1 39 VAL QG 1 40 VAL H 5.000 . 5.000 2.699 1.654 3.742 0.146 5 0 "[ . 1 . 2]" 1
144 1 39 VAL QG 2 9 TYR H 5.000 . 5.000 3.286 2.024 3.765 . 0 0 "[ . 1 . 2]" 1
145 1 40 VAL H 1 40 VAL QG 4.000 . 4.000 2.234 1.795 2.716 0.005 6 0 "[ . 1 . 2]" 1
146 1 40 VAL H 2 10 TYR HA 5.000 . 5.000 4.199 2.633 5.148 0.148 12 0 "[ . 1 . 2]" 1
147 1 40 VAL HA 1 41 GLU H 5.000 . 5.000 2.477 2.237 3.026 . 0 0 "[ . 1 . 2]" 1
148 1 40 VAL HB 1 41 GLU H 4.000 . 4.000 2.593 1.891 3.876 . 0 0 "[ . 1 . 2]" 1
149 1 40 VAL QG 1 41 GLU H 4.000 . 4.000 2.593 1.814 3.198 . 0 0 "[ . 1 . 2]" 1
150 1 40 VAL QG 2 11 THR H 4.000 . 4.000 2.592 1.937 2.982 . 0 0 "[ . 1 . 2]" 1
151 1 41 GLU HA 1 42 LEU H 4.000 . 4.000 2.917 2.134 3.573 . 0 0 "[ . 1 . 2]" 1
152 1 41 GLU QB 1 42 LEU H 5.000 . 5.000 2.781 1.770 3.897 0.030 12 0 "[ . 1 . 2]" 1
153 1 42 LEU H 1 42 LEU HG 4.000 . 4.000 3.206 2.343 4.141 0.141 1 0 "[ . 1 . 2]" 1
154 1 42 LEU HA 1 43 GLY H 4.000 . 4.000 2.514 2.039 3.570 . 0 0 "[ . 1 . 2]" 1
155 1 42 LEU HG 1 43 GLY H 5.000 . 5.000 4.157 1.967 5.030 0.030 10 0 "[ . 1 . 2]" 1
156 1 43 GLY QA 1 44 CYS H 5.000 . 5.000 2.599 2.088 2.951 . 0 0 "[ . 1 . 2]" 1
157 1 43 GLY QA 1 44 CYS QB 5.000 . 5.000 3.741 3.465 4.003 . 0 0 "[ . 1 . 2]" 1
158 1 44 CYS H 1 60 CYS QB 5.000 . 5.000 4.584 4.341 4.712 . 0 0 "[ . 1 . 2]" 1
159 1 44 CYS HA 1 45 ALA H 5.000 . 5.000 2.205 2.095 2.339 . 0 0 "[ . 1 . 2]" 1
160 1 44 CYS QB 1 45 ALA H 5.000 . 5.000 3.377 2.681 4.041 . 0 0 "[ . 1 . 2]" 1
161 1 45 ALA HA 1 46 ALA H 4.000 . 4.000 2.848 2.147 3.561 . 0 0 "[ . 1 . 2]" 1
162 1 45 ALA HA 1 47 THR H 5.000 . 5.000 4.862 4.371 5.101 0.101 20 0 "[ . 1 . 2]" 1
163 1 45 ALA MB 1 46 ALA H 4.000 . 4.000 2.262 1.833 3.314 . 0 0 "[ . 1 . 2]" 1
164 1 45 ALA MB 1 47 THR H 5.000 . 5.000 3.015 2.175 4.123 . 0 0 "[ . 1 . 2]" 1
165 1 46 ALA H 1 47 THR H 4.000 . 4.000 2.676 1.874 4.048 0.048 15 0 "[ . 1 . 2]" 1
166 1 46 ALA HA 1 47 THR H 5.000 . 5.000 3.010 2.322 3.536 . 0 0 "[ . 1 . 2]" 1
167 1 46 ALA HA 1 47 THR HB 5.000 . 5.000 4.891 4.186 5.072 0.072 13 0 "[ . 1 . 2]" 1
168 1 46 ALA MB 1 47 THR H 5.000 . 5.000 3.237 2.032 3.718 . 0 0 "[ . 1 . 2]" 1
169 1 47 THR H 1 47 THR HB 4.000 . 4.000 3.414 2.896 3.821 . 0 0 "[ . 1 . 2]" 1
170 1 47 THR HA 1 48 CYS H 5.000 . 5.000 2.732 2.150 3.568 . 0 0 "[ . 1 . 2]" 1
171 1 47 THR HB 1 48 CYS H 5.000 . 5.000 4.082 3.316 4.657 . 0 0 "[ . 1 . 2]" 1
172 1 47 THR HG1 1 48 CYS H 5.000 . 5.000 2.860 1.859 3.988 . 0 0 "[ . 1 . 2]" 1
173 1 48 CYS H 1 48 CYS HA 3.000 . 3.000 2.645 2.269 2.948 . 0 0 "[ . 1 . 2]" 1
174 1 48 CYS HA 1 50 SER QB 4.000 . 4.000 3.750 3.480 3.819 . 0 0 "[ . 1 . 2]" 1
175 1 48 CYS HA 1 59 CYS QB 5.000 . 5.000 3.689 1.973 4.565 . 0 0 "[ . 1 . 2]" 1
176 1 49 PRO HA 1 50 SER H 4.000 . 4.000 3.083 2.347 3.480 . 0 0 "[ . 1 . 2]" 1
177 1 49 PRO QB 1 50 SER H 5.000 . 5.000 3.589 2.879 3.985 . 0 0 "[ . 1 . 2]" 1
178 1 50 SER H 1 50 SER QB 3.000 . 3.000 2.284 2.069 2.801 . 0 0 "[ . 1 . 2]" 1
179 1 50 SER HA 1 51 LYS H 4.000 . 4.000 2.854 2.140 3.579 . 0 0 "[ . 1 . 2]" 1
180 1 50 SER QB 1 51 LYS H 4.000 . 4.000 2.920 1.763 3.821 0.037 3 0 "[ . 1 . 2]" 1
181 1 51 LYS H 1 51 LYS QG 4.000 . 4.000 2.826 1.936 3.660 . 0 0 "[ . 1 . 2]" 1
182 1 51 LYS H 1 52 LYS QD 5.000 . 5.000 3.942 2.434 4.584 . 0 0 "[ . 1 . 2]" 1
183 1 51 LYS HA 1 52 LYS H 5.000 . 5.000 2.909 2.356 3.572 . 0 0 "[ . 1 . 2]" 1
184 1 51 LYS QB 1 52 LYS H 5.000 . 5.000 3.263 1.879 4.040 . 0 0 "[ . 1 . 2]" 1
185 1 52 LYS H 1 52 LYS QD 5.000 . 5.000 3.168 1.968 4.544 . 0 0 "[ . 1 . 2]" 1
186 1 52 LYS H 1 52 LYS QG 4.000 . 4.000 2.579 1.919 3.562 . 0 0 "[ . 1 . 2]" 1
187 1 52 LYS H 1 55 GLU QG 5.000 . 5.000 4.017 2.469 4.566 . 0 0 "[ . 1 . 2]" 1
188 1 54 TYR H 1 54 TYR QE 3.000 . 3.000 3.516 3.510 3.526 0.526 1 20 [+**-****************] 1
189 1 55 GLU H 1 55 GLU QG 5.000 . 5.000 2.871 1.875 4.083 . 0 0 "[ . 1 . 2]" 1
190 1 55 GLU HA 1 56 GLU H 5.000 . 5.000 3.238 2.652 3.561 . 0 0 "[ . 1 . 2]" 1
191 1 55 GLU QB 1 56 GLU QB 5.000 . 5.000 3.765 3.162 4.202 . 0 0 "[ . 1 . 2]" 1
192 1 55 GLU QG 1 56 GLU H 5.000 . 5.000 3.509 1.955 4.042 . 0 0 "[ . 1 . 2]" 1
193 1 56 GLU H 1 56 GLU QG 5.000 . 5.000 3.746 1.942 4.341 . 0 0 "[ . 1 . 2]" 1
194 1 56 GLU HA 1 57 VAL H 4.000 . 4.000 3.277 2.489 3.566 . 0 0 "[ . 1 . 2]" 1
195 1 56 GLU QB 1 57 VAL H 5.000 . 5.000 3.059 1.745 4.040 0.055 13 0 "[ . 1 . 2]" 1
196 1 56 GLU QG 1 57 VAL H 5.000 . 5.000 4.066 1.922 4.515 . 0 0 "[ . 1 . 2]" 1
197 1 57 VAL HA 1 58 THR H 4.000 . 4.000 2.753 2.168 3.570 . 0 0 "[ . 1 . 2]" 1
198 1 57 VAL HB 1 58 THR H 3.000 . 3.000 2.616 1.830 3.316 0.316 3 0 "[ . 1 . 2]" 1
199 1 57 VAL QG 1 58 THR H 5.000 . 5.000 2.768 1.525 3.451 0.275 3 0 "[ . 1 . 2]" 1
200 1 58 THR H 1 58 THR HG1 4.000 . 4.000 2.542 1.871 3.174 . 0 0 "[ . 1 . 2]" 1
201 1 58 THR HA 1 59 CYS H 4.000 . 4.000 2.862 2.141 3.561 . 0 0 "[ . 1 . 2]" 1
202 1 58 THR HG1 1 59 CYS H 5.000 . 5.000 3.164 1.884 4.079 . 0 0 "[ . 1 . 2]" 1
203 1 59 CYS HA 1 60 CYS H 4.000 . 4.000 2.403 2.117 3.482 . 0 0 "[ . 1 . 2]" 1
204 1 59 CYS QB 1 60 CYS H 5.000 . 5.000 2.930 1.795 3.971 0.005 5 0 "[ . 1 . 2]" 1
205 1 60 CYS HA 1 61 SER H 4.000 . 4.000 3.004 2.177 3.567 . 0 0 "[ . 1 . 2]" 1
206 1 60 CYS QB 1 61 SER H 5.000 . 5.000 2.889 1.631 4.003 0.169 13 0 "[ . 1 . 2]" 1
207 1 61 SER H 1 62 THR H 5.000 . 5.000 4.088 2.516 4.684 . 0 0 "[ . 1 . 2]" 1
208 1 61 SER HA 1 62 THR H 5.000 . 5.000 2.530 2.113 3.578 . 0 0 "[ . 1 . 2]" 1
209 1 62 THR H 1 62 THR HB 4.000 . 4.000 3.556 2.439 4.036 0.036 3 0 "[ . 1 . 2]" 1
210 1 62 THR HA 1 63 ASP H 4.000 . 4.000 2.919 2.151 3.585 . 0 0 "[ . 1 . 2]" 1
211 1 62 THR HB 1 63 ASP H 5.000 . 5.000 3.505 2.013 4.583 . 0 0 "[ . 1 . 2]" 1
212 1 63 ASP HA 1 64 LYS H 4.000 . 4.000 2.737 2.136 3.537 . 0 0 "[ . 1 . 2]" 1
213 1 63 ASP HA 1 65 CYS H 5.000 . 5.000 4.660 3.899 5.072 0.072 18 0 "[ . 1 . 2]" 1
214 1 63 ASP QB 1 64 LYS H 5.000 . 5.000 2.811 1.896 4.035 . 0 0 "[ . 1 . 2]" 1
215 1 64 LYS H 1 64 LYS QG 5.000 . 5.000 2.489 1.822 3.633 . 0 0 "[ . 1 . 2]" 1
216 1 64 LYS H 1 65 CYS H 5.000 . 5.000 3.315 1.986 4.161 . 0 0 "[ . 1 . 2]" 1
217 1 64 LYS HA 1 65 CYS H 3.000 . 3.000 2.588 2.211 3.399 0.399 5 0 "[ . 1 . 2]" 1
218 1 64 LYS HA 1 66 ASN H 5.000 . 5.000 3.807 3.115 4.848 . 0 0 "[ . 1 . 2]" 1
219 1 65 CYS H 1 66 ASN H 5.000 . 5.000 2.902 1.873 4.101 . 0 0 "[ . 1 . 2]" 1
220 1 65 CYS HA 1 66 ASN H 4.000 . 4.000 3.339 2.553 3.592 . 0 0 "[ . 1 . 2]" 1
221 1 65 CYS QB 1 66 ASN HA 5.000 . 5.000 4.177 3.724 4.543 . 0 0 "[ . 1 . 2]" 1
222 1 67 PRO HA 1 68 HIS H 5.000 . 5.000 2.906 2.152 3.579 . 0 0 "[ . 1 . 2]" 1
223 1 69 PRO QG 2 12 CYS H 5.000 . 5.000 4.183 1.946 4.594 . 0 0 "[ . 1 . 2]" 1
224 1 70 LYS H 1 70 LYS QE 5.000 . 5.000 4.019 1.879 4.577 . 0 0 "[ . 1 . 2]" 1
225 1 70 LYS H 1 70 LYS QG 4.000 . 4.000 2.710 1.905 3.782 . 0 0 "[ . 1 . 2]" 1
226 1 70 LYS HA 1 71 GLN H 5.000 . 5.000 3.221 2.164 3.587 . 0 0 "[ . 1 . 2]" 1
227 1 70 LYS HA 1 72 ARG H 5.000 . 5.000 4.311 3.320 5.005 0.005 11 0 "[ . 1 . 2]" 1
228 1 70 LYS QE 1 71 GLN H 5.000 . 5.000 4.022 2.848 4.563 . 0 0 "[ . 1 . 2]" 1
229 1 71 GLN H 1 71 GLN QB 3.000 . 3.000 2.420 2.080 2.881 . 0 0 "[ . 1 . 2]" 1
230 1 71 GLN HA 1 72 ARG H 5.000 . 5.000 3.115 2.258 3.578 . 0 0 "[ . 1 . 2]" 1
231 1 72 ARG H 1 72 ARG QD 5.000 . 5.000 3.741 1.993 4.365 . 0 0 "[ . 1 . 2]" 1
232 1 72 ARG H 1 72 ARG QG 5.000 . 5.000 2.688 1.677 4.194 0.123 20 0 "[ . 1 . 2]" 1
233 2 3 GLY QA 2 4 TRP H 5.000 . 5.000 2.502 2.121 2.909 . 0 0 "[ . 1 . 2]" 1
234 2 4 TRP HA 2 5 LYS H 5.000 . 5.000 2.764 2.155 3.571 . 0 0 "[ . 1 . 2]" 1
235 2 4 TRP QB 2 5 LYS H 4.000 . 4.000 2.734 1.940 3.695 . 0 0 "[ . 1 . 2]" 1
236 2 5 LYS H 2 5 LYS QG 5.000 . 5.000 3.543 1.855 4.484 . 0 0 "[ . 1 . 2]" 1
237 2 5 LYS HA 2 6 HIS H 5.000 . 5.000 2.737 2.147 3.578 . 0 0 "[ . 1 . 2]" 1
238 2 5 LYS QG 2 6 HIS H 3.000 . 3.000 2.376 1.911 2.792 . 0 0 "[ . 1 . 2]" 1
239 2 6 HIS H 2 6 HIS HA 3.000 . 3.000 2.915 2.878 2.948 . 0 0 "[ . 1 . 2]" 1
240 2 6 HIS HA 2 7 TRP H 5.000 . 5.000 2.571 2.154 3.553 . 0 0 "[ . 1 . 2]" 1
241 2 7 TRP H 2 7 TRP QB 3.000 . 3.000 2.384 2.057 2.870 . 0 0 "[ . 1 . 2]" 1
242 2 7 TRP HA 2 8 VAL H 5.000 . 5.000 2.759 2.303 3.574 . 0 0 "[ . 1 . 2]" 1
243 2 7 TRP QB 2 8 VAL H 3.000 . 3.000 2.243 1.889 2.603 . 0 0 "[ . 1 . 2]" 1
244 2 8 VAL H 2 8 VAL HB 3.000 . 3.000 2.969 2.726 3.067 0.067 9 0 "[ . 1 . 2]" 1
245 2 8 VAL H 2 8 VAL QG 3.000 . 3.000 1.881 1.754 1.942 0.046 16 0 "[ . 1 . 2]" 1
246 2 8 VAL HA 2 9 TYR H 4.000 . 4.000 2.782 2.112 3.574 . 0 0 "[ . 1 . 2]" 1
247 2 8 VAL QG 2 9 TYR H . . 4.000 2.230 1.706 2.972 0.094 16 0 "[ . 1 . 2]" 1
248 2 9 TYR H 2 9 TYR QB . . 3.000 2.627 2.207 3.047 0.047 10 0 "[ . 1 . 2]" 1
249 2 9 TYR HA 2 10 TYR H 5.000 . 5.000 2.644 2.156 3.488 . 0 0 "[ . 1 . 2]" 1
250 2 10 TYR HA 2 11 THR H 5.000 . 5.000 2.288 2.102 3.116 . 0 0 "[ . 1 . 2]" 1
251 2 10 TYR QB 2 11 THR H 4.000 . 4.000 3.243 1.993 3.934 . 0 0 "[ . 1 . 2]" 1
252 2 12 CYS HA 2 13 CYS H 4.000 . 4.000 2.759 2.314 3.517 . 0 0 "[ . 1 . 2]" 1
253 2 12 CYS QB 2 13 CYS H 3.000 . 3.000 2.855 2.116 3.007 0.007 7 0 "[ . 1 . 2]" 1
254 2 15 ASP H 2 16 THR H 5.000 . 5.000 3.212 1.772 4.435 0.028 14 0 "[ . 1 . 2]" 1
255 2 15 ASP HA 2 16 THR H 5.000 . 5.000 2.790 2.138 3.579 . 0 0 "[ . 1 . 2]" 1
256 2 16 THR HA 2 18 TYR QB 3.000 . 3.000 3.072 3.009 3.106 0.106 19 0 "[ . 1 . 2]" 1
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