NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394121 |
1r05   |
5956 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r05
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 946
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 93.644
_Distance_constraint_stats_list.Viol_max 1.080
_Distance_constraint_stats_list.Viol_rms 0.0317
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.1148
_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 2 ALA 0.000 0.000 . 0 "[ . ]"
1 3 ASP 0.000 0.000 . 0 "[ . ]"
1 15 ARG 0.106 0.083 1 0 "[ . ]"
1 16 ARG 0.030 0.030 2 0 "[ . ]"
1 17 ASP 0.000 0.000 . 0 "[ . ]"
1 18 HIS 0.125 0.057 5 0 "[ . ]"
1 19 ILE 3.960 1.080 5 2 "[ +-]"
1 20 LYS 1.047 0.265 5 0 "[ . ]"
1 21 ASP 0.000 0.000 . 0 "[ . ]"
1 22 SER 0.000 0.000 . 0 "[ . ]"
1 23 PHE 0.963 0.265 5 0 "[ . ]"
1 24 HIS 0.000 0.000 . 0 "[ . ]"
1 25 SER 0.000 0.000 . 0 "[ . ]"
1 26 LEU 0.067 0.064 3 0 "[ . ]"
1 27 ARG 0.066 0.066 3 0 "[ . ]"
1 28 ASP 0.000 0.000 . 0 "[ . ]"
1 29 SER 0.064 0.064 3 0 "[ . ]"
1 30 VAL 0.502 0.262 2 0 "[ . ]"
1 31 PRO 0.000 0.000 . 0 "[ . ]"
1 33 LEU 1.322 0.576 4 1 "[ +. ]"
1 34 GLN 0.210 0.198 4 0 "[ . ]"
1 35 GLY 0.035 0.035 5 0 "[ . ]"
1 36 GLU 0.035 0.035 5 0 "[ . ]"
1 37 LYS 0.000 0.000 . 0 "[ . ]"
1 38 ALA 0.000 0.000 . 0 "[ . ]"
1 39 SER 0.675 0.185 3 0 "[ . ]"
1 40 ARG 2.670 1.066 5 2 "[ +-]"
1 41 ALA 1.033 0.185 3 0 "[ . ]"
1 42 GLN 0.974 0.229 1 0 "[ . ]"
1 43 ILE 0.000 0.000 . 0 "[ . ]"
1 44 LEU 0.245 0.078 4 0 "[ . ]"
1 45 ASP 0.000 0.000 . 0 "[ . ]"
1 46 LYS 0.676 0.576 4 1 "[ +. ]"
1 47 ALA 0.055 0.033 3 0 "[ . ]"
1 48 THR 0.000 0.000 . 0 "[ . ]"
1 49 GLU 0.000 0.000 . 0 "[ . ]"
1 50 TYR 0.000 0.000 . 0 "[ . ]"
1 51 ILE 0.000 0.000 . 0 "[ . ]"
1 52 GLN 0.022 0.022 3 0 "[ . ]"
1 53 TYR 0.000 0.000 . 0 "[ . ]"
1 54 MET 0.000 0.000 . 0 "[ . ]"
1 55 ARG 0.000 0.000 . 0 "[ . ]"
1 56 ARG 0.000 0.000 . 0 "[ . ]"
1 57 LYS 0.000 0.000 . 0 "[ . ]"
1 58 VAL 0.000 0.000 . 0 "[ . ]"
1 59 HIS 0.000 0.000 . 0 "[ . ]"
1 60 THR 0.000 0.000 . 0 "[ . ]"
1 61 LEU 0.000 0.000 . 0 "[ . ]"
1 62 GLN 0.001 0.001 2 0 "[ . ]"
1 63 GLN 0.001 0.001 2 0 "[ . ]"
1 64 ASP 0.000 0.000 . 0 "[ . ]"
1 65 ILE 0.000 0.000 . 0 "[ . ]"
1 66 ASP 0.000 0.000 . 0 "[ . ]"
1 67 ASP 0.000 0.000 . 0 "[ . ]"
1 68 LEU 0.000 0.000 . 0 "[ . ]"
1 69 LYS 0.000 0.000 . 0 "[ . ]"
1 70 ARG 0.000 0.000 . 0 "[ . ]"
1 71 GLN 0.000 0.000 . 0 "[ . ]"
1 72 ASN 0.189 0.046 1 0 "[ . ]"
1 73 ALA 0.000 0.000 . 0 "[ . ]"
1 74 LEU 0.000 0.000 . 0 "[ . ]"
1 75 LEU 0.004 0.004 1 0 "[ . ]"
1 76 GLU 0.000 0.000 . 0 "[ . ]"
1 77 GLN 0.000 0.000 . 0 "[ . ]"
1 78 GLN 0.010 0.010 3 0 "[ . ]"
1 79 VAL 0.014 0.014 3 0 "[ . ]"
1 80 ARG 0.000 0.000 . 0 "[ . ]"
1 81 ALA 0.010 0.010 3 0 "[ . ]"
1 82 LEU 0.000 0.000 . 0 "[ . ]"
1 83 GLU 0.014 0.014 3 0 "[ . ]"
1 84 GLY 0.000 0.000 . 0 "[ . ]"
1 85 SER 0.045 0.022 5 0 "[ . ]"
1 87 CYS 0.045 0.022 5 0 "[ . ]"
2 2 ALA 0.000 0.000 . 0 "[ . ]"
2 3 ASP 0.000 0.000 . 0 "[ . ]"
2 15 ARG 0.102 0.080 1 0 "[ . ]"
2 16 ARG 0.027 0.027 2 0 "[ . ]"
2 17 ASP 0.000 0.000 . 0 "[ . ]"
2 18 HIS 0.125 0.056 5 0 "[ . ]"
2 19 ILE 3.761 1.066 5 2 "[ +-]"
2 20 LYS 1.058 0.260 5 0 "[ . ]"
2 21 ASP 0.000 0.000 . 0 "[ . ]"
2 22 SER 0.000 0.000 . 0 "[ . ]"
2 23 PHE 0.967 0.260 5 0 "[ . ]"
2 24 HIS 0.000 0.000 . 0 "[ . ]"
2 25 SER 0.000 0.000 . 0 "[ . ]"
2 26 LEU 0.053 0.053 3 0 "[ . ]"
2 27 ARG 0.056 0.056 3 0 "[ . ]"
2 28 ASP 0.000 0.000 . 0 "[ . ]"
2 29 SER 0.075 0.053 3 0 "[ . ]"
2 30 VAL 0.475 0.202 2 0 "[ . ]"
2 31 PRO 0.000 0.000 . 0 "[ . ]"
2 33 LEU 0.620 0.202 2 0 "[ . ]"
2 34 GLN 0.200 0.197 4 0 "[ . ]"
2 35 GLY 0.036 0.036 5 0 "[ . ]"
2 36 GLU 0.036 0.036 5 0 "[ . ]"
2 37 LYS 0.000 0.000 . 0 "[ . ]"
2 38 ALA 0.000 0.000 . 0 "[ . ]"
2 39 SER 0.685 0.190 3 0 "[ . ]"
2 40 ARG 2.816 1.080 5 2 "[ +-]"
2 41 ALA 0.994 0.190 3 0 "[ . ]"
2 42 GLN 0.972 0.228 1 0 "[ . ]"
2 43 ILE 0.000 0.000 . 0 "[ . ]"
2 44 LEU 0.154 0.070 4 0 "[ . ]"
2 45 ASP 0.000 0.000 . 0 "[ . ]"
2 46 LYS 0.000 0.000 . 0 "[ . ]"
2 47 ALA 0.016 0.009 1 0 "[ . ]"
2 48 THR 0.003 0.003 6 0 "[ . ]"
2 49 GLU 0.000 0.000 . 0 "[ . ]"
2 50 TYR 0.000 0.000 . 0 "[ . ]"
2 51 ILE 0.000 0.000 . 0 "[ . ]"
2 52 GLN 0.000 0.000 . 0 "[ . ]"
2 53 TYR 0.000 0.000 . 0 "[ . ]"
2 54 MET 0.000 0.000 . 0 "[ . ]"
2 55 ARG 0.000 0.000 . 0 "[ . ]"
2 56 ARG 0.000 0.000 . 0 "[ . ]"
2 57 LYS 0.000 0.000 . 0 "[ . ]"
2 58 VAL 0.000 0.000 . 0 "[ . ]"
2 59 HIS 0.000 0.000 . 0 "[ . ]"
2 60 THR 0.000 0.000 . 0 "[ . ]"
2 61 LEU 0.000 0.000 . 0 "[ . ]"
2 62 GLN 0.000 0.000 2 0 "[ . ]"
2 63 GLN 0.000 0.000 2 0 "[ . ]"
2 64 ASP 0.000 0.000 . 0 "[ . ]"
2 65 ILE 0.000 0.000 . 0 "[ . ]"
2 66 ASP 0.000 0.000 . 0 "[ . ]"
2 67 ASP 0.000 0.000 . 0 "[ . ]"
2 68 LEU 0.000 0.000 . 0 "[ . ]"
2 69 LYS 0.000 0.000 . 0 "[ . ]"
2 70 ARG 0.000 0.000 . 0 "[ . ]"
2 71 GLN 0.000 0.000 . 0 "[ . ]"
2 72 ASN 0.185 0.046 1 0 "[ . ]"
2 73 ALA 0.000 0.000 . 0 "[ . ]"
2 74 LEU 0.000 0.000 . 0 "[ . ]"
2 75 LEU 0.000 0.000 . 0 "[ . ]"
2 76 GLU 0.000 0.000 . 0 "[ . ]"
2 77 GLN 0.000 0.000 . 0 "[ . ]"
2 78 GLN 0.008 0.008 3 0 "[ . ]"
2 79 VAL 0.014 0.014 3 0 "[ . ]"
2 80 ARG 0.000 0.000 . 0 "[ . ]"
2 81 ALA 0.008 0.008 3 0 "[ . ]"
2 82 LEU 0.000 0.000 . 0 "[ . ]"
2 83 GLU 0.014 0.014 3 0 "[ . ]"
2 84 GLY 0.000 0.000 . 0 "[ . ]"
2 85 SER 0.042 0.021 5 0 "[ . ]"
2 87 CYS 0.042 0.021 5 0 "[ . ]"
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 ILE H 1 20 LYS H 3.000 . 5.500 3.151 2.895 3.413 . 0 0 "[ . ]" 1
2 1 20 LYS H 1 21 ASP H 3.000 . 5.500 3.205 3.141 3.324 . 0 0 "[ . ]" 1
3 1 21 ASP H 1 22 SER H 3.000 . 5.500 2.919 2.853 3.023 . 0 0 "[ . ]" 1
4 1 23 PHE H 1 24 HIS H 3.000 . 5.500 3.073 3.034 3.180 . 0 0 "[ . ]" 1
5 1 25 SER H 1 26 LEU H 3.000 . 5.500 2.644 2.496 2.742 . 0 0 "[ . ]" 1
6 1 26 LEU H 1 27 ARG H 3.000 . 5.500 2.628 2.519 2.708 . 0 0 "[ . ]" 1
7 1 27 ARG H 1 28 ASP H 3.000 . 5.500 2.779 2.602 2.949 . 0 0 "[ . ]" 1
8 1 28 ASP H 1 29 SER H 3.000 . 5.500 2.511 2.408 2.551 . 0 0 "[ . ]" 1
9 1 29 SER H 1 30 VAL H 3.000 . 5.500 2.761 2.501 3.113 . 0 0 "[ . ]" 1
10 2 19 ILE H 2 20 LYS H 3.000 . 5.500 3.154 2.898 3.416 . 0 0 "[ . ]" 1
11 2 20 LYS H 2 21 ASP H 3.000 . 5.500 3.205 3.138 3.326 . 0 0 "[ . ]" 1
12 2 21 ASP H 2 22 SER H 3.000 . 5.500 2.922 2.854 3.028 . 0 0 "[ . ]" 1
13 2 23 PHE H 2 24 HIS H 3.000 . 5.500 3.071 3.032 3.179 . 0 0 "[ . ]" 1
14 2 25 SER H 2 26 LEU H 3.000 . 5.500 2.645 2.494 2.747 . 0 0 "[ . ]" 1
15 2 26 LEU H 2 27 ARG H 3.000 . 5.500 2.629 2.521 2.709 . 0 0 "[ . ]" 1
16 2 27 ARG H 2 28 ASP H 3.000 . 5.500 2.783 2.602 2.946 . 0 0 "[ . ]" 1
17 2 28 ASP H 2 29 SER H 3.000 . 5.500 2.514 2.411 2.551 . 0 0 "[ . ]" 1
18 2 29 SER H 2 30 VAL H 3.000 . 5.500 2.728 2.456 3.058 . 0 0 "[ . ]" 1
19 1 33 LEU H 1 34 GLN H 3.000 . 5.500 2.744 2.593 2.848 . 0 0 "[ . ]" 1
20 1 35 GLY H 1 36 GLU H 3.000 . 5.500 2.353 1.765 2.881 0.035 5 0 "[ . ]" 1
21 1 36 GLU H 1 37 LYS H 3.000 . 5.500 3.971 2.799 4.657 . 0 0 "[ . ]" 1
22 1 41 ALA H 1 42 GLN H 3.000 . 5.500 2.663 2.243 3.395 . 0 0 "[ . ]" 1
23 2 33 LEU H 2 34 GLN H 3.000 . 5.500 2.741 2.591 2.836 . 0 0 "[ . ]" 1
24 2 35 GLY H 2 36 GLU H 3.000 . 5.500 2.352 1.764 2.881 0.036 5 0 "[ . ]" 1
25 2 36 GLU H 2 37 LYS H 3.000 . 5.500 3.969 2.801 4.641 . 0 0 "[ . ]" 1
26 2 41 ALA H 2 42 GLN H 3.000 . 5.500 2.666 2.245 3.398 . 0 0 "[ . ]" 1
27 1 42 GLN H 1 43 ILE H 3.000 . 5.500 3.059 2.722 3.502 . 0 0 "[ . ]" 1
28 1 43 ILE H 1 44 LEU H 3.000 . 5.500 2.506 2.362 2.677 . 0 0 "[ . ]" 1
29 1 44 LEU H 1 45 ASP H 3.000 . 5.500 2.746 2.433 3.071 . 0 0 "[ . ]" 1
30 1 45 ASP H 1 46 LYS H 3.000 . 5.500 2.848 2.749 2.968 . 0 0 "[ . ]" 1
31 1 46 LYS H 1 47 ALA H 3.000 . 5.500 2.610 2.455 2.880 . 0 0 "[ . ]" 1
32 1 47 ALA H 1 48 THR H 3.000 . 5.500 3.083 2.787 3.287 . 0 0 "[ . ]" 1
33 1 48 THR H 1 49 GLU H 3.000 . 5.500 2.804 2.607 3.151 . 0 0 "[ . ]" 1
34 1 49 GLU H 1 50 TYR H 3.000 . 5.500 2.766 2.597 2.897 . 0 0 "[ . ]" 1
35 1 50 TYR H 1 51 ILE H 3.000 . 5.500 2.787 2.584 3.095 . 0 0 "[ . ]" 1
36 1 51 ILE H 1 52 GLN H 3.000 . 5.500 3.024 2.868 3.168 . 0 0 "[ . ]" 1
37 1 52 GLN H 1 53 TYR H 3.000 . 5.500 2.962 2.698 3.157 . 0 0 "[ . ]" 1
38 1 53 TYR H 1 54 MET H 3.000 . 5.500 2.976 2.646 3.155 . 0 0 "[ . ]" 1
39 2 42 GLN H 2 43 ILE H 3.000 . 5.500 3.059 2.730 3.500 . 0 0 "[ . ]" 1
40 2 43 ILE H 2 44 LEU H 3.000 . 5.500 2.507 2.363 2.682 . 0 0 "[ . ]" 1
41 2 44 LEU H 2 45 ASP H 3.000 . 5.500 2.746 2.432 3.074 . 0 0 "[ . ]" 1
42 2 45 ASP H 2 46 LYS H 3.000 . 5.500 2.847 2.748 2.969 . 0 0 "[ . ]" 1
43 2 46 LYS H 2 47 ALA H 3.000 . 5.500 2.613 2.459 2.887 . 0 0 "[ . ]" 1
44 2 47 ALA H 2 48 THR H 3.000 . 5.500 3.075 2.786 3.277 . 0 0 "[ . ]" 1
45 2 48 THR H 2 49 GLU H 3.000 . 5.500 2.796 2.602 3.147 . 0 0 "[ . ]" 1
46 2 49 GLU H 2 50 TYR H 3.000 . 5.500 2.766 2.596 2.892 . 0 0 "[ . ]" 1
47 2 50 TYR H 2 51 ILE H 3.000 . 5.500 2.785 2.585 3.088 . 0 0 "[ . ]" 1
48 2 51 ILE H 2 52 GLN H 3.000 . 5.500 3.023 2.867 3.167 . 0 0 "[ . ]" 1
49 2 52 GLN H 2 53 TYR H 3.000 . 5.500 2.961 2.700 3.158 . 0 0 "[ . ]" 1
50 2 53 TYR H 2 54 MET H 3.000 . 5.500 2.974 2.644 3.154 . 0 0 "[ . ]" 1
51 1 55 ARG H 1 56 ARG H 3.000 . 5.500 3.040 2.719 3.345 . 0 0 "[ . ]" 1
52 1 56 ARG H 1 57 LYS H 3.000 . 5.500 2.856 2.629 3.253 . 0 0 "[ . ]" 1
53 1 57 LYS H 1 58 VAL H 3.000 . 5.500 2.801 2.599 2.921 . 0 0 "[ . ]" 1
54 1 58 VAL H 1 59 HIS H 3.000 . 5.500 2.948 2.730 3.197 . 0 0 "[ . ]" 1
55 1 59 HIS H 1 60 THR H 3.000 . 5.500 2.995 2.876 3.164 . 0 0 "[ . ]" 1
56 1 60 THR H 1 61 LEU H 3.000 . 5.500 2.821 2.646 3.066 . 0 0 "[ . ]" 1
57 1 61 LEU H 1 62 GLN H 3.000 . 5.500 3.060 2.950 3.222 . 0 0 "[ . ]" 1
58 1 62 GLN H 1 63 GLN H 3.000 . 5.500 3.058 2.873 3.216 . 0 0 "[ . ]" 1
59 1 63 GLN H 1 64 ASP H 3.000 . 5.500 2.864 2.771 2.979 . 0 0 "[ . ]" 1
60 1 64 ASP H 1 65 ILE H 3.000 . 5.500 2.477 2.380 2.531 . 0 0 "[ . ]" 1
61 1 65 ILE H 1 66 ASP H 3.000 . 5.500 2.454 2.346 2.512 . 0 0 "[ . ]" 1
62 1 66 ASP H 1 67 ASP H 3.000 . 5.500 2.704 2.580 2.806 . 0 0 "[ . ]" 1
63 1 67 ASP H 1 68 LEU H 3.000 . 5.500 2.768 2.599 2.849 . 0 0 "[ . ]" 1
64 1 68 LEU H 1 69 LYS H 3.000 . 5.500 2.754 2.623 2.992 . 0 0 "[ . ]" 1
65 1 69 LYS H 1 70 ARG H 3.000 . 5.500 2.913 2.780 3.031 . 0 0 "[ . ]" 1
66 1 70 ARG H 1 71 GLN H 3.000 . 5.500 2.708 2.605 2.785 . 0 0 "[ . ]" 1
67 1 71 GLN H 1 72 ASN H 3.000 . 5.500 3.342 3.217 3.457 . 0 0 "[ . ]" 1
68 1 72 ASN H 1 73 ALA H 3.000 . 5.500 2.971 2.926 3.008 . 0 0 "[ . ]" 1
69 1 73 ALA H 1 74 LEU H 3.000 . 5.500 2.732 2.529 2.988 . 0 0 "[ . ]" 1
70 1 74 LEU H 1 75 LEU H 3.000 . 5.500 2.458 2.311 2.537 . 0 0 "[ . ]" 1
71 1 75 LEU H 1 76 GLU H 3.000 . 5.500 2.739 2.642 2.853 . 0 0 "[ . ]" 1
72 1 76 GLU H 1 77 GLN H 3.000 . 5.500 2.627 2.526 2.887 . 0 0 "[ . ]" 1
73 1 77 GLN H 1 78 GLN H 3.000 . 5.500 2.679 2.613 2.764 . 0 0 "[ . ]" 1
74 1 78 GLN H 1 79 VAL H 3.000 . 5.500 2.018 1.955 2.121 . 0 0 "[ . ]" 1
75 1 79 VAL H 1 80 ARG H 3.000 . 5.500 2.672 2.538 2.786 . 0 0 "[ . ]" 1
76 1 80 ARG H 1 81 ALA H 3.000 . 5.500 2.163 2.017 2.340 . 0 0 "[ . ]" 1
77 1 81 ALA H 1 82 LEU H 3.000 . 5.500 2.792 2.555 2.938 . 0 0 "[ . ]" 1
78 1 82 LEU H 1 83 GLU H 3.000 . 5.500 2.468 2.131 3.644 . 0 0 "[ . ]" 1
79 2 55 ARG H 2 56 ARG H 3.000 . 5.500 3.039 2.717 3.339 . 0 0 "[ . ]" 1
80 2 56 ARG H 2 57 LYS H 3.000 . 5.500 2.855 2.631 3.253 . 0 0 "[ . ]" 1
81 2 57 LYS H 2 58 VAL H 3.000 . 5.500 2.801 2.603 2.922 . 0 0 "[ . ]" 1
82 2 58 VAL H 2 59 HIS H 3.000 . 5.500 2.947 2.732 3.197 . 0 0 "[ . ]" 1
83 2 59 HIS H 2 60 THR H 3.000 . 5.500 2.993 2.877 3.160 . 0 0 "[ . ]" 1
84 2 60 THR H 2 61 LEU H 3.000 . 5.500 2.819 2.641 3.058 . 0 0 "[ . ]" 1
85 2 61 LEU H 2 62 GLN H 3.000 . 5.500 3.059 2.949 3.223 . 0 0 "[ . ]" 1
86 2 62 GLN H 2 63 GLN H 3.000 . 5.500 3.057 2.868 3.217 . 0 0 "[ . ]" 1
87 2 63 GLN H 2 64 ASP H 3.000 . 5.500 2.864 2.772 2.978 . 0 0 "[ . ]" 1
88 2 64 ASP H 2 65 ILE H 3.000 . 5.500 2.477 2.380 2.530 . 0 0 "[ . ]" 1
89 2 65 ILE H 2 66 ASP H 3.000 . 5.500 2.454 2.346 2.508 . 0 0 "[ . ]" 1
90 2 66 ASP H 2 67 ASP H 3.000 . 5.500 2.704 2.579 2.810 . 0 0 "[ . ]" 1
91 2 67 ASP H 2 68 LEU H 3.000 . 5.500 2.769 2.601 2.848 . 0 0 "[ . ]" 1
92 2 68 LEU H 2 69 LYS H 3.000 . 5.500 2.755 2.623 2.994 . 0 0 "[ . ]" 1
93 2 69 LYS H 2 70 ARG H 3.000 . 5.500 2.913 2.779 3.034 . 0 0 "[ . ]" 1
94 2 70 ARG H 2 71 GLN H 3.000 . 5.500 2.709 2.607 2.796 . 0 0 "[ . ]" 1
95 2 71 GLN H 2 72 ASN H 3.000 . 5.500 3.330 3.209 3.432 . 0 0 "[ . ]" 1
96 2 72 ASN H 2 73 ALA H 3.000 . 5.500 2.973 2.940 3.009 . 0 0 "[ . ]" 1
97 2 73 ALA H 2 74 LEU H 3.000 . 5.500 2.737 2.515 3.005 . 0 0 "[ . ]" 1
98 2 74 LEU H 2 75 LEU H 3.000 . 5.500 2.460 2.311 2.538 . 0 0 "[ . ]" 1
99 2 75 LEU H 2 76 GLU H 3.000 . 5.500 2.740 2.645 2.853 . 0 0 "[ . ]" 1
100 2 76 GLU H 2 77 GLN H 3.000 . 5.500 2.627 2.528 2.885 . 0 0 "[ . ]" 1
101 2 77 GLN H 2 78 GLN H 3.000 . 5.500 2.679 2.614 2.764 . 0 0 "[ . ]" 1
102 2 78 GLN H 2 79 VAL H 3.000 . 5.500 2.019 1.959 2.120 . 0 0 "[ . ]" 1
103 2 79 VAL H 2 80 ARG H 3.000 . 5.500 2.673 2.541 2.787 . 0 0 "[ . ]" 1
104 2 80 ARG H 2 81 ALA H 3.000 . 5.500 2.165 2.018 2.338 . 0 0 "[ . ]" 1
105 2 81 ALA H 2 82 LEU H 3.000 . 5.500 2.791 2.555 2.937 . 0 0 "[ . ]" 1
106 2 82 LEU H 2 83 GLU H 3.000 . 5.500 2.466 2.130 3.648 . 0 0 "[ . ]" 1
107 1 26 LEU H 1 28 ASP H 5.000 . 6.200 4.034 3.765 4.303 . 0 0 "[ . ]" 1
108 1 28 ASP H 1 30 VAL H 5.000 . 6.200 4.725 4.169 5.093 . 0 0 "[ . ]" 1
109 2 26 LEU H 2 28 ASP H 5.000 . 6.200 4.032 3.763 4.300 . 0 0 "[ . ]" 1
110 2 28 ASP H 2 30 VAL H 5.000 . 6.200 4.702 4.102 5.029 . 0 0 "[ . ]" 1
111 1 43 ILE H 1 45 ASP H 4.000 . 5.500 4.252 4.072 4.637 . 0 0 "[ . ]" 1
112 1 45 ASP H 1 47 ALA H 4.000 . 5.500 4.182 3.764 4.594 . 0 0 "[ . ]" 1
113 1 47 ALA H 1 49 GLU H 4.000 . 5.500 4.521 4.205 4.757 . 0 0 "[ . ]" 1
114 1 48 THR H 1 50 TYR H 4.000 . 5.500 4.105 3.842 4.514 . 0 0 "[ . ]" 1
115 1 52 GLN H 1 54 MET H 4.000 . 5.500 4.305 3.705 5.023 . 0 0 "[ . ]" 1
116 2 43 ILE H 2 45 ASP H 4.000 . 5.500 4.251 4.075 4.633 . 0 0 "[ . ]" 1
117 2 45 ASP H 2 47 ALA H 4.000 . 5.500 4.185 3.765 4.599 . 0 0 "[ . ]" 1
118 2 47 ALA H 2 49 GLU H 4.000 . 5.500 4.515 4.200 4.755 . 0 0 "[ . ]" 1
119 2 48 THR H 2 50 TYR H 4.000 . 5.500 4.095 3.830 4.499 . 0 0 "[ . ]" 1
120 1 18 HIS HA 1 19 ILE H 3.000 . 5.500 3.585 3.539 3.615 . 0 0 "[ . ]" 1
121 1 20 LYS HA 1 21 ASP H 3.000 . 5.500 3.594 3.583 3.608 . 0 0 "[ . ]" 1
122 1 25 SER HA 1 26 LEU H 3.000 . 5.500 3.550 3.507 3.585 . 0 0 "[ . ]" 1
123 1 26 LEU HA 1 27 ARG H 3.000 . 5.500 3.569 3.545 3.592 . 0 0 "[ . ]" 1
124 1 27 ARG HA 1 28 ASP H 3.000 . 5.500 3.538 3.485 3.577 . 0 0 "[ . ]" 1
125 1 28 ASP HA 1 29 SER H 3.000 . 5.500 3.417 3.162 3.517 . 0 0 "[ . ]" 1
126 1 29 SER HA 1 30 VAL H 3.000 . 5.500 3.614 3.578 3.632 . 0 0 "[ . ]" 1
127 2 18 HIS HA 2 19 ILE H 3.000 . 5.500 3.584 3.538 3.615 . 0 0 "[ . ]" 1
128 2 20 LYS HA 2 21 ASP H 3.000 . 5.500 3.595 3.585 3.608 . 0 0 "[ . ]" 1
129 2 25 SER HA 2 26 LEU H 3.000 . 5.500 3.550 3.507 3.582 . 0 0 "[ . ]" 1
130 2 26 LEU HA 2 27 ARG H 3.000 . 5.500 3.569 3.544 3.590 . 0 0 "[ . ]" 1
131 2 27 ARG HA 2 28 ASP H 3.000 . 5.500 3.539 3.485 3.576 . 0 0 "[ . ]" 1
132 2 28 ASP HA 2 29 SER H 3.000 . 5.500 3.419 3.164 3.523 . 0 0 "[ . ]" 1
133 2 29 SER HA 2 30 VAL H 3.000 . 5.500 3.583 3.512 3.627 . 0 0 "[ . ]" 1
134 1 33 LEU HA 1 34 GLN H 3.000 . 5.500 3.384 2.978 3.556 . 0 0 "[ . ]" 1
135 1 34 GLN HA 1 35 GLY H 3.000 . 5.500 3.048 2.469 3.580 . 0 0 "[ . ]" 1
136 1 35 GLY QA 1 36 GLU H 3.000 . 5.500 2.823 2.697 2.941 . 0 0 "[ . ]" 1
137 1 41 ALA HA 1 42 GLN H 3.000 . 5.500 3.175 2.431 3.540 . 0 0 "[ . ]" 1
138 2 33 LEU HA 2 34 GLN H 3.000 . 5.500 3.386 2.984 3.557 . 0 0 "[ . ]" 1
139 2 34 GLN HA 2 35 GLY H 3.000 . 5.500 3.049 2.468 3.583 . 0 0 "[ . ]" 1
140 2 35 GLY QA 2 36 GLU H 3.000 . 5.500 2.832 2.699 2.939 . 0 0 "[ . ]" 1
141 2 41 ALA HA 2 42 GLN H 3.000 . 5.500 3.178 2.438 3.544 . 0 0 "[ . ]" 1
142 1 42 GLN HA 1 43 ILE H 3.000 . 5.500 3.528 3.396 3.627 . 0 0 "[ . ]" 1
143 1 43 ILE HA 1 44 LEU H 3.000 . 5.500 3.503 3.461 3.593 . 0 0 "[ . ]" 1
144 1 44 LEU HA 1 45 ASP H 3.000 . 5.500 3.571 3.555 3.590 . 0 0 "[ . ]" 1
145 1 45 ASP HA 1 46 LYS H 3.000 . 5.500 3.588 3.575 3.598 . 0 0 "[ . ]" 1
146 1 46 LYS HA 1 47 ALA H 3.000 . 5.500 3.572 3.560 3.602 . 0 0 "[ . ]" 1
147 1 47 ALA HA 1 48 THR H 3.000 . 5.500 3.587 3.562 3.607 . 0 0 "[ . ]" 1
148 1 49 GLU HA 1 50 TYR H 3.000 . 5.500 3.538 3.500 3.599 . 0 0 "[ . ]" 1
149 1 51 ILE HA 1 52 GLN H 3.000 . 5.500 3.573 3.555 3.596 . 0 0 "[ . ]" 1
150 1 52 GLN HA 1 53 TYR H 3.000 . 5.500 3.575 3.545 3.590 . 0 0 "[ . ]" 1
151 1 53 TYR HA 1 54 MET H 3.000 . 5.500 3.581 3.551 3.602 . 0 0 "[ . ]" 1
152 2 42 GLN HA 2 43 ILE H 3.000 . 5.500 3.528 3.398 3.627 . 0 0 "[ . ]" 1
153 2 43 ILE HA 2 44 LEU H 3.000 . 5.500 3.503 3.462 3.595 . 0 0 "[ . ]" 1
154 2 44 LEU HA 2 45 ASP H 3.000 . 5.500 3.572 3.557 3.590 . 0 0 "[ . ]" 1
155 2 45 ASP HA 2 46 LYS H 3.000 . 5.500 3.588 3.576 3.597 . 0 0 "[ . ]" 1
156 2 46 LYS HA 2 47 ALA H 3.000 . 5.500 3.570 3.557 3.599 . 0 0 "[ . ]" 1
157 2 47 ALA HA 2 48 THR H 3.000 . 5.500 3.587 3.561 3.604 . 0 0 "[ . ]" 1
158 2 49 GLU HA 2 50 TYR H 3.000 . 5.500 3.539 3.502 3.598 . 0 0 "[ . ]" 1
159 2 51 ILE HA 2 52 GLN H 3.000 . 5.500 3.573 3.554 3.597 . 0 0 "[ . ]" 1
160 2 52 GLN HA 2 53 TYR H 3.000 . 5.500 3.575 3.545 3.590 . 0 0 "[ . ]" 1
161 2 53 TYR HA 2 54 MET H 3.000 . 5.500 3.580 3.549 3.602 . 0 0 "[ . ]" 1
162 1 55 ARG HA 1 56 ARG H 3.000 . 5.500 3.582 3.576 3.592 . 0 0 "[ . ]" 1
163 1 56 ARG HA 1 57 LYS H 3.000 . 5.500 3.562 3.525 3.593 . 0 0 "[ . ]" 1
164 1 57 LYS HA 1 58 VAL H 3.000 . 5.500 3.583 3.563 3.593 . 0 0 "[ . ]" 1
165 1 58 VAL HA 1 59 HIS H 3.000 . 5.500 3.579 3.540 3.592 . 0 0 "[ . ]" 1
166 1 59 HIS HA 1 60 THR H 3.000 . 5.500 3.589 3.585 3.592 . 0 0 "[ . ]" 1
167 1 60 THR HA 1 61 LEU H 3.000 . 5.500 3.567 3.513 3.591 . 0 0 "[ . ]" 1
168 1 61 LEU HA 1 62 GLN H 3.000 . 5.500 3.579 3.560 3.592 . 0 0 "[ . ]" 1
169 1 62 GLN HA 1 63 GLN H 3.000 . 5.500 3.577 3.509 3.595 . 0 0 "[ . ]" 1
170 1 63 GLN HA 1 64 ASP H 3.000 . 5.500 3.554 3.538 3.578 . 0 0 "[ . ]" 1
171 1 64 ASP HA 1 65 ILE H 3.000 . 5.500 3.482 3.458 3.511 . 0 0 "[ . ]" 1
172 1 65 ILE HA 1 66 ASP H 3.000 . 5.500 3.560 3.532 3.582 . 0 0 "[ . ]" 1
173 1 66 ASP HA 1 67 ASP H 3.000 . 5.500 3.573 3.555 3.591 . 0 0 "[ . ]" 1
174 1 67 ASP HA 1 68 LEU H 3.000 . 5.500 3.577 3.548 3.593 . 0 0 "[ . ]" 1
175 1 68 LEU HA 1 69 LYS H 3.000 . 5.500 3.571 3.550 3.584 . 0 0 "[ . ]" 1
176 1 69 LYS HA 1 70 ARG H 3.000 . 5.500 3.573 3.526 3.593 . 0 0 "[ . ]" 1
177 1 71 GLN HA 1 72 ASN H 3.000 . 5.500 3.555 3.526 3.576 . 0 0 "[ . ]" 1
178 1 72 ASN HA 1 73 ALA H 3.000 . 5.500 3.525 3.517 3.537 . 0 0 "[ . ]" 1
179 1 73 ALA HA 1 74 LEU H 3.000 . 5.500 3.568 3.545 3.585 . 0 0 "[ . ]" 1
180 1 74 LEU HA 1 75 LEU H 3.000 . 5.500 3.536 3.486 3.600 . 0 0 "[ . ]" 1
181 1 75 LEU HA 1 76 GLU H 3.000 . 5.500 3.565 3.496 3.583 . 0 0 "[ . ]" 1
182 1 76 GLU HA 1 77 GLN H 3.000 . 5.500 3.557 3.522 3.590 . 0 0 "[ . ]" 1
183 1 77 GLN HA 1 78 GLN H 3.000 . 5.500 3.410 3.349 3.470 . 0 0 "[ . ]" 1
184 1 78 GLN HA 1 79 VAL H 3.000 . 5.500 3.524 3.507 3.541 . 0 0 "[ . ]" 1
185 1 79 VAL HA 1 80 ARG H 3.000 . 5.500 3.505 3.439 3.567 . 0 0 "[ . ]" 1
186 1 80 ARG HA 1 81 ALA H 3.000 . 5.500 3.523 3.438 3.583 . 0 0 "[ . ]" 1
187 1 81 ALA HA 1 82 LEU H 3.000 . 5.500 3.434 3.155 3.592 . 0 0 "[ . ]" 1
188 1 82 LEU HA 1 83 GLU H 3.000 . 5.500 3.413 2.971 3.588 . 0 0 "[ . ]" 1
189 1 83 GLU HA 1 84 GLY H 3.000 . 5.500 2.552 2.257 2.726 . 0 0 "[ . ]" 1
190 2 55 ARG HA 2 56 ARG H 3.000 . 5.500 3.582 3.576 3.592 . 0 0 "[ . ]" 1
191 2 56 ARG HA 2 57 LYS H 3.000 . 5.500 3.562 3.525 3.594 . 0 0 "[ . ]" 1
192 2 57 LYS HA 2 58 VAL H 3.000 . 5.500 3.583 3.564 3.592 . 0 0 "[ . ]" 1
193 2 58 VAL HA 2 59 HIS H 3.000 . 5.500 3.579 3.539 3.593 . 0 0 "[ . ]" 1
194 2 59 HIS HA 2 60 THR H 3.000 . 5.500 3.589 3.587 3.592 . 0 0 "[ . ]" 1
195 2 60 THR HA 2 61 LEU H 3.000 . 5.500 3.568 3.512 3.591 . 0 0 "[ . ]" 1
196 2 61 LEU HA 2 62 GLN H 3.000 . 5.500 3.579 3.560 3.591 . 0 0 "[ . ]" 1
197 2 62 GLN HA 2 63 GLN H 3.000 . 5.500 3.577 3.510 3.595 . 0 0 "[ . ]" 1
198 2 63 GLN HA 2 64 ASP H 3.000 . 5.500 3.554 3.538 3.579 . 0 0 "[ . ]" 1
199 2 64 ASP HA 2 65 ILE H 3.000 . 5.500 3.482 3.457 3.512 . 0 0 "[ . ]" 1
200 2 65 ILE HA 2 66 ASP H 3.000 . 5.500 3.559 3.531 3.581 . 0 0 "[ . ]" 1
201 2 66 ASP HA 2 67 ASP H 3.000 . 5.500 3.573 3.554 3.589 . 0 0 "[ . ]" 1
202 2 67 ASP HA 2 68 LEU H 3.000 . 5.500 3.578 3.549 3.594 . 0 0 "[ . ]" 1
203 2 68 LEU HA 2 69 LYS H 3.000 . 5.500 3.571 3.549 3.585 . 0 0 "[ . ]" 1
204 2 69 LYS HA 2 70 ARG H 3.000 . 5.500 3.573 3.525 3.592 . 0 0 "[ . ]" 1
205 2 71 GLN HA 2 72 ASN H 3.000 . 5.500 3.550 3.523 3.574 . 0 0 "[ . ]" 1
206 2 72 ASN HA 2 73 ALA H 3.000 . 5.500 3.529 3.523 3.536 . 0 0 "[ . ]" 1
207 2 73 ALA HA 2 74 LEU H 3.000 . 5.500 3.567 3.543 3.583 . 0 0 "[ . ]" 1
208 2 74 LEU HA 2 75 LEU H 3.000 . 5.500 3.537 3.486 3.601 . 0 0 "[ . ]" 1
209 2 75 LEU HA 2 76 GLU H 3.000 . 5.500 3.565 3.496 3.584 . 0 0 "[ . ]" 1
210 2 76 GLU HA 2 77 GLN H 3.000 . 5.500 3.557 3.523 3.591 . 0 0 "[ . ]" 1
211 2 77 GLN HA 2 78 GLN H 3.000 . 5.500 3.409 3.346 3.469 . 0 0 "[ . ]" 1
212 2 78 GLN HA 2 79 VAL H 3.000 . 5.500 3.524 3.508 3.541 . 0 0 "[ . ]" 1
213 2 79 VAL HA 2 80 ARG H 3.000 . 5.500 3.506 3.439 3.568 . 0 0 "[ . ]" 1
214 2 80 ARG HA 2 81 ALA H 3.000 . 5.500 3.523 3.439 3.584 . 0 0 "[ . ]" 1
215 2 81 ALA HA 2 82 LEU H 3.000 . 5.500 3.434 3.154 3.592 . 0 0 "[ . ]" 1
216 2 82 LEU HA 2 83 GLU H 3.000 . 5.500 3.413 2.972 3.587 . 0 0 "[ . ]" 1
217 2 83 GLU HA 2 84 GLY H 3.000 . 5.500 2.552 2.258 2.726 . 0 0 "[ . ]" 1
218 1 18 HIS HA 1 20 LYS H 4.000 . 5.500 5.227 4.669 5.557 0.057 5 0 "[ . ]" 1
219 1 19 ILE HA 1 21 ASP H 4.000 . 5.500 4.426 4.210 4.787 . 0 0 "[ . ]" 1
220 1 26 LEU HA 1 28 ASP H 4.000 . 5.500 4.081 3.886 4.278 . 0 0 "[ . ]" 1
221 1 28 ASP HA 1 30 VAL H 4.000 . 5.500 4.701 4.252 5.430 . 0 0 "[ . ]" 1
222 2 18 HIS HA 2 20 LYS H 4.000 . 5.500 5.228 4.664 5.556 0.056 5 0 "[ . ]" 1
223 2 19 ILE HA 2 21 ASP H 4.000 . 5.500 4.430 4.207 4.791 . 0 0 "[ . ]" 1
224 2 26 LEU HA 2 28 ASP H 4.000 . 5.500 4.079 3.882 4.278 . 0 0 "[ . ]" 1
225 2 28 ASP HA 2 30 VAL H 4.000 . 5.500 4.680 4.190 5.362 . 0 0 "[ . ]" 1
226 1 39 SER HA 1 41 ALA H 4.000 . 5.500 5.366 4.466 5.685 0.185 3 0 "[ . ]" 1
227 2 39 SER HA 2 41 ALA H 4.000 . 5.500 5.369 4.467 5.690 0.190 3 0 "[ . ]" 1
228 1 52 GLN HA 1 54 MET H 4.000 . 5.500 4.829 4.081 5.456 . 0 0 "[ . ]" 1
229 2 52 GLN HA 2 54 MET H 4.000 . 5.500 4.829 4.081 5.455 . 0 0 "[ . ]" 1
230 1 57 LYS HA 1 59 HIS H 4.000 . 5.500 4.595 4.197 4.842 . 0 0 "[ . ]" 1
231 1 59 HIS HA 1 61 LEU H 4.000 . 5.500 4.699 4.304 5.090 . 0 0 "[ . ]" 1
232 1 62 GLN HA 1 64 ASP H 4.000 . 5.500 4.156 4.039 4.348 . 0 0 "[ . ]" 1
233 1 79 VAL HA 1 81 ALA H 4.000 . 5.500 4.677 4.257 5.127 . 0 0 "[ . ]" 1
234 1 85 SER HA 1 87 CYS H 4.000 . 5.500 5.226 3.927 5.522 0.022 5 0 "[ . ]" 1
235 2 57 LYS HA 2 59 HIS H 4.000 . 5.500 4.595 4.200 4.841 . 0 0 "[ . ]" 1
236 2 59 HIS HA 2 61 LEU H 4.000 . 5.500 4.699 4.304 5.086 . 0 0 "[ . ]" 1
237 2 62 GLN HA 2 64 ASP H 4.000 . 5.500 4.158 4.040 4.353 . 0 0 "[ . ]" 1
238 2 79 VAL HA 2 81 ALA H 4.000 . 5.500 4.677 4.258 5.127 . 0 0 "[ . ]" 1
239 2 85 SER HA 2 87 CYS H 4.000 . 5.500 5.226 3.933 5.521 0.021 5 0 "[ . ]" 1
240 1 19 ILE HA 1 22 SER QB 3.000 . 5.500 2.655 1.919 3.838 . 0 0 "[ . ]" 1
241 1 23 PHE HA 1 26 LEU QB 3.000 . 5.500 2.152 1.868 2.884 . 0 0 "[ . ]" 1
242 1 24 HIS HA 1 27 ARG QB 3.000 . 5.500 2.540 2.016 3.049 . 0 0 "[ . ]" 1
243 1 25 SER HA 1 28 ASP QB 3.000 . 5.500 3.227 2.593 4.803 . 0 0 "[ . ]" 1
244 1 26 LEU HA 1 29 SER QB 3.000 . 5.500 2.537 1.736 3.405 0.064 3 0 "[ . ]" 1
245 1 27 ARG HA 1 30 VAL HB 3.000 . 5.500 4.680 3.272 5.566 0.066 3 0 "[ . ]" 1
246 1 28 ASP HA 1 31 PRO QB 3.000 . 5.500 4.503 3.865 4.815 . 0 0 "[ . ]" 1
247 2 19 ILE HA 2 22 SER QB 3.000 . 5.500 2.660 1.926 3.850 . 0 0 "[ . ]" 1
248 2 23 PHE HA 2 26 LEU QB 3.000 . 5.500 2.148 1.866 2.876 . 0 0 "[ . ]" 1
249 2 24 HIS HA 2 27 ARG QB 3.000 . 5.500 2.541 2.013 3.053 . 0 0 "[ . ]" 1
250 2 25 SER HA 2 28 ASP QB 3.000 . 5.500 3.227 2.594 4.801 . 0 0 "[ . ]" 1
251 2 26 LEU HA 2 29 SER QB 3.000 . 5.500 2.545 1.747 3.419 0.053 3 0 "[ . ]" 1
252 2 27 ARG HA 2 30 VAL HB 3.000 . 5.500 4.675 3.252 5.556 0.056 3 0 "[ . ]" 1
253 2 28 ASP HA 2 31 PRO QB 3.000 . 5.500 4.504 3.862 4.815 . 0 0 "[ . ]" 1
254 1 33 LEU HA 1 36 GLU QB 3.000 . 5.500 3.715 2.140 4.944 . 0 0 "[ . ]" 1
255 1 39 SER HA 1 42 GLN QB 3.000 . 5.500 4.497 4.169 5.012 . 0 0 "[ . ]" 1
256 2 33 LEU HA 2 36 GLU QB 3.000 . 5.500 3.715 2.139 4.943 . 0 0 "[ . ]" 1
257 2 39 SER HA 2 42 GLN QB 3.000 . 5.500 4.499 4.169 5.015 . 0 0 "[ . ]" 1
258 1 42 GLN HA 1 45 ASP QB 3.000 . 5.500 3.007 1.917 3.651 . 0 0 "[ . ]" 1
259 1 43 ILE HA 1 46 LYS QB 3.000 . 5.500 2.854 2.508 3.760 . 0 0 "[ . ]" 1
260 1 44 LEU HA 1 47 ALA MB 3.000 . 5.500 1.974 1.767 2.286 0.033 3 0 "[ . ]" 1
261 1 46 LYS HA 1 49 GLU QB 3.000 . 5.500 2.884 2.243 3.538 . 0 0 "[ . ]" 1
262 1 49 GLU HA 1 52 GLN QB 3.000 . 5.500 3.249 2.702 4.423 . 0 0 "[ . ]" 1
263 1 52 GLN HA 1 55 ARG QB 3.000 . 5.500 2.867 2.580 3.290 . 0 0 "[ . ]" 1
264 2 42 GLN HA 2 45 ASP QB 3.000 . 5.500 3.009 1.917 3.650 . 0 0 "[ . ]" 1
265 2 43 ILE HA 2 46 LYS QB 3.000 . 5.500 2.854 2.509 3.760 . 0 0 "[ . ]" 1
266 2 44 LEU HA 2 47 ALA MB 3.000 . 5.500 1.957 1.791 2.320 0.009 1 0 "[ . ]" 1
267 2 46 LYS HA 2 49 GLU QB 3.000 . 5.500 2.884 2.239 3.538 . 0 0 "[ . ]" 1
268 2 49 GLU HA 2 52 GLN QB 3.000 . 5.500 3.249 2.700 4.420 . 0 0 "[ . ]" 1
269 2 52 GLN HA 2 55 ARG QB 3.000 . 5.500 2.866 2.579 3.289 . 0 0 "[ . ]" 1
270 1 54 MET HA 1 57 LYS QB 3.000 . 5.500 2.539 2.138 3.381 . 0 0 "[ . ]" 1
271 1 55 ARG HA 1 58 VAL HB 3.000 . 5.500 2.856 2.368 3.175 . 0 0 "[ . ]" 1
272 1 56 ARG HA 1 59 HIS QB 3.000 . 5.500 3.040 2.568 3.784 . 0 0 "[ . ]" 1
273 1 58 VAL HA 1 61 LEU QB 3.000 . 5.500 2.399 2.063 2.799 . 0 0 "[ . ]" 1
274 1 59 HIS HA 1 62 GLN QB 3.000 . 5.500 3.190 2.859 3.628 . 0 0 "[ . ]" 1
275 1 60 THR HA 1 63 GLN QB 3.000 . 5.500 2.715 2.253 3.023 . 0 0 "[ . ]" 1
276 1 61 LEU HA 1 64 ASP QB 3.000 . 5.500 3.042 2.577 4.216 . 0 0 "[ . ]" 1
277 1 62 GLN HA 1 65 ILE HB 3.000 . 5.500 2.917 2.512 3.228 . 0 0 "[ . ]" 1
278 1 63 GLN HA 1 66 ASP QB 3.000 . 5.500 2.885 2.632 3.113 . 0 0 "[ . ]" 1
279 1 64 ASP HA 1 67 ASP QB 3.000 . 5.500 2.854 2.619 3.104 . 0 0 "[ . ]" 1
280 1 65 ILE HA 1 68 LEU QB 3.000 . 5.500 2.647 2.369 2.927 . 0 0 "[ . ]" 1
281 1 66 ASP HA 1 69 LYS QB 3.000 . 5.500 2.604 2.305 3.163 . 0 0 "[ . ]" 1
282 1 67 ASP HA 1 70 ARG QB 3.000 . 5.500 3.088 2.855 3.431 . 0 0 "[ . ]" 1
283 1 68 LEU HA 1 71 GLN QB 3.000 . 5.500 2.511 2.356 2.897 . 0 0 "[ . ]" 1
284 1 69 LYS HA 1 72 ASN QB 3.000 . 5.500 4.214 3.568 4.851 . 0 0 "[ . ]" 1
285 1 70 ARG HA 1 73 ALA MB 3.000 . 5.500 2.381 2.205 2.627 . 0 0 "[ . ]" 1
286 1 71 GLN HA 1 74 LEU QB 3.000 . 5.500 3.619 2.672 4.853 . 0 0 "[ . ]" 1
287 1 72 ASN HA 1 75 LEU QB 3.000 . 5.500 2.116 1.796 2.737 0.004 1 0 "[ . ]" 1
288 1 73 ALA HA 1 76 GLU QB 3.000 . 5.500 3.427 2.984 3.810 . 0 0 "[ . ]" 1
289 1 74 LEU HA 1 77 GLN QB 3.000 . 5.500 2.555 2.044 3.786 . 0 0 "[ . ]" 1
290 1 75 LEU HA 1 78 GLN QB 3.000 . 5.500 3.045 2.653 3.444 . 0 0 "[ . ]" 1
291 1 76 GLU HA 1 79 VAL HB 3.000 . 5.500 2.098 1.874 2.522 . 0 0 "[ . ]" 1
292 1 77 GLN HA 1 80 ARG QB 3.000 . 5.500 3.665 3.123 4.396 . 0 0 "[ . ]" 1
293 1 78 GLN HA 1 81 ALA MB 3.000 . 5.500 2.010 1.790 2.489 0.010 3 0 "[ . ]" 1
294 1 80 ARG HA 1 83 GLU QB 3.000 . 5.500 3.231 1.845 4.928 . 0 0 "[ . ]" 1
295 2 54 MET HA 2 57 LYS QB 3.000 . 5.500 2.538 2.134 3.381 . 0 0 "[ . ]" 1
296 2 55 ARG HA 2 58 VAL HB 3.000 . 5.500 2.855 2.367 3.173 . 0 0 "[ . ]" 1
297 2 56 ARG HA 2 59 HIS QB 3.000 . 5.500 3.040 2.571 3.784 . 0 0 "[ . ]" 1
298 2 58 VAL HA 2 61 LEU QB 3.000 . 5.500 2.399 2.064 2.798 . 0 0 "[ . ]" 1
299 2 59 HIS HA 2 62 GLN QB 3.000 . 5.500 3.188 2.855 3.627 . 0 0 "[ . ]" 1
300 2 60 THR HA 2 63 GLN QB 3.000 . 5.500 2.713 2.251 3.022 . 0 0 "[ . ]" 1
301 2 61 LEU HA 2 64 ASP QB 3.000 . 5.500 3.041 2.574 4.218 . 0 0 "[ . ]" 1
302 2 62 GLN HA 2 65 ILE HB 3.000 . 5.500 2.924 2.525 3.229 . 0 0 "[ . ]" 1
303 2 63 GLN HA 2 66 ASP QB 3.000 . 5.500 2.886 2.631 3.113 . 0 0 "[ . ]" 1
304 2 64 ASP HA 2 67 ASP QB 3.000 . 5.500 2.855 2.620 3.104 . 0 0 "[ . ]" 1
305 2 65 ILE HA 2 68 LEU QB 3.000 . 5.500 2.647 2.364 2.927 . 0 0 "[ . ]" 1
306 2 66 ASP HA 2 69 LYS QB 3.000 . 5.500 2.604 2.305 3.166 . 0 0 "[ . ]" 1
307 2 67 ASP HA 2 70 ARG QB 3.000 . 5.500 3.087 2.854 3.422 . 0 0 "[ . ]" 1
308 2 68 LEU HA 2 71 GLN QB 3.000 . 5.500 2.511 2.358 2.897 . 0 0 "[ . ]" 1
309 2 69 LYS HA 2 72 ASN QB 3.000 . 5.500 4.155 3.559 4.649 . 0 0 "[ . ]" 1
310 2 70 ARG HA 2 73 ALA MB 3.000 . 5.500 2.427 2.198 2.623 . 0 0 "[ . ]" 1
311 2 71 GLN HA 2 74 LEU QB 3.000 . 5.500 3.618 2.676 4.854 . 0 0 "[ . ]" 1
312 2 72 ASN HA 2 75 LEU QB 3.000 . 5.500 2.145 1.810 2.706 . 0 0 "[ . ]" 1
313 2 73 ALA HA 2 76 GLU QB 3.000 . 5.500 3.427 2.983 3.812 . 0 0 "[ . ]" 1
314 2 74 LEU HA 2 77 GLN QB 3.000 . 5.500 2.555 2.043 3.787 . 0 0 "[ . ]" 1
315 2 75 LEU HA 2 78 GLN QB 3.000 . 5.500 3.046 2.655 3.445 . 0 0 "[ . ]" 1
316 2 76 GLU HA 2 79 VAL HB 3.000 . 5.500 2.098 1.873 2.522 . 0 0 "[ . ]" 1
317 2 77 GLN HA 2 80 ARG QB 3.000 . 5.500 3.665 3.122 4.398 . 0 0 "[ . ]" 1
318 2 78 GLN HA 2 81 ALA MB 3.000 . 5.500 1.997 1.792 2.492 0.008 3 0 "[ . ]" 1
319 2 80 ARG HA 2 83 GLU QB 3.000 . 5.500 3.230 1.846 4.927 . 0 0 "[ . ]" 1
320 1 16 ARG HA 1 19 ILE H 4.000 . 5.500 5.422 5.273 5.530 0.030 2 0 "[ . ]" 1
321 1 17 ASP HA 1 20 LYS H 4.000 . 5.500 4.045 3.701 4.557 . 0 0 "[ . ]" 1
322 1 18 HIS HA 1 21 ASP H 4.000 . 5.500 4.002 3.621 4.629 . 0 0 "[ . ]" 1
323 1 20 LYS HA 1 23 PHE H 4.000 . 5.500 3.391 3.225 3.530 . 0 0 "[ . ]" 1
324 1 21 ASP HA 1 24 HIS H 4.000 . 5.500 3.862 3.707 4.264 . 0 0 "[ . ]" 1
325 1 23 PHE HA 1 26 LEU H 4.000 . 5.500 3.234 3.052 3.373 . 0 0 "[ . ]" 1
326 1 24 HIS HA 1 27 ARG H 4.000 . 5.500 3.519 3.197 3.675 . 0 0 "[ . ]" 1
327 1 25 SER HA 1 28 ASP H 4.000 . 5.500 3.705 3.326 4.005 . 0 0 "[ . ]" 1
328 1 26 LEU HA 1 29 SER H 4.000 . 5.500 3.115 2.804 3.299 . 0 0 "[ . ]" 1
329 2 16 ARG HA 2 19 ILE H 4.000 . 5.500 5.422 5.273 5.527 0.027 2 0 "[ . ]" 1
330 2 17 ASP HA 2 20 LYS H 4.000 . 5.500 4.044 3.701 4.552 . 0 0 "[ . ]" 1
331 2 18 HIS HA 2 21 ASP H 4.000 . 5.500 4.004 3.623 4.631 . 0 0 "[ . ]" 1
332 2 20 LYS HA 2 23 PHE H 4.000 . 5.500 3.389 3.221 3.528 . 0 0 "[ . ]" 1
333 2 21 ASP HA 2 24 HIS H 4.000 . 5.500 3.860 3.708 4.260 . 0 0 "[ . ]" 1
334 2 23 PHE HA 2 26 LEU H 4.000 . 5.500 3.235 3.054 3.366 . 0 0 "[ . ]" 1
335 2 24 HIS HA 2 27 ARG H 4.000 . 5.500 3.522 3.199 3.692 . 0 0 "[ . ]" 1
336 2 25 SER HA 2 28 ASP H 4.000 . 5.500 3.705 3.326 4.002 . 0 0 "[ . ]" 1
337 2 26 LEU HA 2 29 SER H 4.000 . 5.500 3.114 2.805 3.298 . 0 0 "[ . ]" 1
338 1 42 GLN HA 1 45 ASP H 4.000 . 5.500 3.628 2.888 4.166 . 0 0 "[ . ]" 1
339 1 43 ILE HA 1 46 LYS H 4.000 . 5.500 3.395 2.943 4.188 . 0 0 "[ . ]" 1
340 1 44 LEU HA 1 47 ALA H 4.000 . 5.500 3.539 3.192 3.970 . 0 0 "[ . ]" 1
341 1 45 ASP HA 1 48 THR H 4.000 . 5.500 4.264 4.026 4.667 . 0 0 "[ . ]" 1
342 1 46 LYS HA 1 49 GLU H 4.000 . 5.500 3.499 3.185 3.889 . 0 0 "[ . ]" 1
343 1 47 ALA HA 1 50 TYR H 4.000 . 5.500 3.829 3.566 4.275 . 0 0 "[ . ]" 1
344 1 48 THR HA 1 51 ILE H 4.000 . 5.500 3.668 2.950 4.212 . 0 0 "[ . ]" 1
345 1 49 GLU HA 1 52 GLN H 4.000 . 5.500 4.038 3.735 4.626 . 0 0 "[ . ]" 1
346 2 42 GLN HA 2 45 ASP H 4.000 . 5.500 3.629 2.888 4.164 . 0 0 "[ . ]" 1
347 2 43 ILE HA 2 46 LYS H 4.000 . 5.500 3.397 2.946 4.193 . 0 0 "[ . ]" 1
348 2 44 LEU HA 2 47 ALA H 4.000 . 5.500 3.540 3.189 3.982 . 0 0 "[ . ]" 1
349 2 45 ASP HA 2 48 THR H 4.000 . 5.500 4.262 4.031 4.663 . 0 0 "[ . ]" 1
350 2 46 LYS HA 2 49 GLU H 4.000 . 5.500 3.502 3.186 3.892 . 0 0 "[ . ]" 1
351 2 47 ALA HA 2 50 TYR H 4.000 . 5.500 3.803 3.541 4.242 . 0 0 "[ . ]" 1
352 2 48 THR HA 2 51 ILE H 4.000 . 5.500 3.669 2.958 4.212 . 0 0 "[ . ]" 1
353 2 49 GLU HA 2 52 GLN H 4.000 . 5.500 4.039 3.735 4.624 . 0 0 "[ . ]" 1
354 1 56 ARG HA 1 59 HIS H 4.000 . 5.500 3.853 3.594 4.187 . 0 0 "[ . ]" 1
355 1 57 LYS HA 1 60 THR H 4.000 . 5.500 3.791 3.539 4.004 . 0 0 "[ . ]" 1
356 1 58 VAL HA 1 61 LEU H 4.000 . 5.500 3.804 3.586 4.166 . 0 0 "[ . ]" 1
357 1 59 HIS HA 1 62 GLN H 4.000 . 5.500 4.186 3.842 4.463 . 0 0 "[ . ]" 1
358 1 60 THR HA 1 63 GLN H 4.000 . 5.500 3.891 3.491 4.170 . 0 0 "[ . ]" 1
359 1 61 LEU HA 1 64 ASP H 4.000 . 5.500 3.577 3.483 3.651 . 0 0 "[ . ]" 1
360 1 62 GLN HA 1 65 ILE H 4.000 . 5.500 3.153 3.088 3.246 . 0 0 "[ . ]" 1
361 1 63 GLN HA 1 66 ASP H 4.000 . 5.500 3.612 3.475 3.723 . 0 0 "[ . ]" 1
362 1 65 ILE HA 1 68 LEU H 4.000 . 5.500 3.634 3.412 3.702 . 0 0 "[ . ]" 1
363 1 66 ASP HA 1 69 LYS H 4.000 . 5.500 3.677 3.438 3.975 . 0 0 "[ . ]" 1
364 1 67 ASP HA 1 70 ARG H 4.000 . 5.500 3.824 3.616 3.986 . 0 0 "[ . ]" 1
365 1 69 LYS HA 1 72 ASN H 4.000 . 5.500 4.568 4.457 4.700 . 0 0 "[ . ]" 1
366 1 71 GLN HA 1 74 LEU H 4.000 . 5.500 3.601 3.319 3.906 . 0 0 "[ . ]" 1
367 1 72 ASN HA 1 75 LEU H 4.000 . 5.500 3.468 3.347 3.670 . 0 0 "[ . ]" 1
368 1 73 ALA HA 1 76 GLU H 4.000 . 5.500 4.077 3.995 4.242 . 0 0 "[ . ]" 1
369 1 74 LEU HA 1 77 GLN H 4.000 . 5.500 3.369 3.211 3.490 . 0 0 "[ . ]" 1
370 1 76 GLU HA 1 79 VAL H 4.000 . 5.500 3.150 2.921 3.408 . 0 0 "[ . ]" 1
371 1 78 GLN HA 1 81 ALA H 4.000 . 5.500 3.045 2.783 3.218 . 0 0 "[ . ]" 1
372 1 79 VAL HA 1 82 LEU H 4.000 . 5.500 4.471 4.257 4.706 . 0 0 "[ . ]" 1
373 1 80 ARG HA 1 83 GLU H 4.000 . 5.500 3.728 2.856 5.002 . 0 0 "[ . ]" 1
374 2 56 ARG HA 2 59 HIS H 4.000 . 5.500 3.852 3.596 4.189 . 0 0 "[ . ]" 1
375 2 57 LYS HA 2 60 THR H 4.000 . 5.500 3.790 3.539 3.999 . 0 0 "[ . ]" 1
376 2 58 VAL HA 2 61 LEU H 4.000 . 5.500 3.803 3.585 4.166 . 0 0 "[ . ]" 1
377 2 59 HIS HA 2 62 GLN H 4.000 . 5.500 4.185 3.837 4.466 . 0 0 "[ . ]" 1
378 2 60 THR HA 2 63 GLN H 4.000 . 5.500 3.890 3.486 4.170 . 0 0 "[ . ]" 1
379 2 61 LEU HA 2 64 ASP H 4.000 . 5.500 3.575 3.482 3.651 . 0 0 "[ . ]" 1
380 2 62 GLN HA 2 65 ILE H 4.000 . 5.500 3.157 3.089 3.249 . 0 0 "[ . ]" 1
381 2 63 GLN HA 2 66 ASP H 4.000 . 5.500 3.614 3.474 3.724 . 0 0 "[ . ]" 1
382 2 65 ILE HA 2 68 LEU H 4.000 . 5.500 3.633 3.408 3.697 . 0 0 "[ . ]" 1
383 2 66 ASP HA 2 69 LYS H 4.000 . 5.500 3.677 3.434 3.979 . 0 0 "[ . ]" 1
384 2 67 ASP HA 2 70 ARG H 4.000 . 5.500 3.824 3.617 3.982 . 0 0 "[ . ]" 1
385 2 69 LYS HA 2 72 ASN H 4.000 . 5.500 4.563 4.451 4.703 . 0 0 "[ . ]" 1
386 2 71 GLN HA 2 74 LEU H 4.000 . 5.500 3.602 3.321 3.916 . 0 0 "[ . ]" 1
387 2 72 ASN HA 2 75 LEU H 4.000 . 5.500 3.499 3.380 3.624 . 0 0 "[ . ]" 1
388 2 73 ALA HA 2 76 GLU H 4.000 . 5.500 4.077 3.993 4.245 . 0 0 "[ . ]" 1
389 2 74 LEU HA 2 77 GLN H 4.000 . 5.500 3.369 3.215 3.491 . 0 0 "[ . ]" 1
390 2 76 GLU HA 2 79 VAL H 4.000 . 5.500 3.150 2.924 3.406 . 0 0 "[ . ]" 1
391 2 78 GLN HA 2 81 ALA H 4.000 . 5.500 3.045 2.778 3.219 . 0 0 "[ . ]" 1
392 2 79 VAL HA 2 82 LEU H 4.000 . 5.500 4.473 4.261 4.710 . 0 0 "[ . ]" 1
393 2 80 ARG HA 2 83 GLU H 4.000 . 5.500 3.727 2.856 5.002 . 0 0 "[ . ]" 1
394 1 15 ARG HA 1 19 ILE H 4.000 . 5.500 5.334 4.851 5.583 0.083 1 0 "[ . ]" 1
395 1 19 ILE HA 1 23 PHE H 4.000 . 5.500 3.614 3.327 3.810 . 0 0 "[ . ]" 1
396 1 20 LYS HA 1 24 HIS H 4.000 . 5.500 3.628 3.512 3.707 . 0 0 "[ . ]" 1
397 1 22 SER HA 1 26 LEU H 4.000 . 5.500 4.179 3.859 4.843 . 0 0 "[ . ]" 1
398 1 23 PHE HA 1 27 ARG H 4.000 . 5.500 3.670 3.263 4.080 . 0 0 "[ . ]" 1
399 1 25 SER HA 1 29 SER H 4.000 . 5.500 5.048 4.927 5.257 . 0 0 "[ . ]" 1
400 1 26 LEU HA 1 30 VAL H 4.000 . 5.500 4.632 4.034 4.937 . 0 0 "[ . ]" 1
401 2 15 ARG HA 2 19 ILE H 4.000 . 5.500 5.333 4.850 5.580 0.080 1 0 "[ . ]" 1
402 2 19 ILE HA 2 23 PHE H 4.000 . 5.500 3.616 3.328 3.807 . 0 0 "[ . ]" 1
403 2 20 LYS HA 2 24 HIS H 4.000 . 5.500 3.628 3.513 3.711 . 0 0 "[ . ]" 1
404 2 22 SER HA 2 26 LEU H 4.000 . 5.500 4.180 3.863 4.841 . 0 0 "[ . ]" 1
405 2 23 PHE HA 2 27 ARG H 4.000 . 5.500 3.669 3.248 4.084 . 0 0 "[ . ]" 1
406 2 25 SER HA 2 29 SER H 4.000 . 5.500 5.048 4.921 5.255 . 0 0 "[ . ]" 1
407 2 26 LEU HA 2 30 VAL H 4.000 . 5.500 4.606 4.019 4.938 . 0 0 "[ . ]" 1
408 1 43 ILE HA 1 47 ALA H 4.000 . 5.500 3.384 2.785 4.087 . 0 0 "[ . ]" 1
409 1 44 LEU HA 1 48 THR H 4.000 . 5.500 3.391 3.021 3.563 . 0 0 "[ . ]" 1
410 1 45 ASP HA 1 49 GLU H 4.000 . 5.500 4.510 4.383 4.571 . 0 0 "[ . ]" 1
411 1 47 ALA HA 1 51 ILE H 4.000 . 5.500 4.124 3.738 4.729 . 0 0 "[ . ]" 1
412 1 48 THR HA 1 52 GLN H 4.000 . 5.500 4.123 3.819 4.502 . 0 0 "[ . ]" 1
413 1 49 GLU HA 1 53 TYR H 4.000 . 5.500 3.697 3.334 4.010 . 0 0 "[ . ]" 1
414 2 43 ILE HA 2 47 ALA H 4.000 . 5.500 3.391 2.792 4.097 . 0 0 "[ . ]" 1
415 2 44 LEU HA 2 48 THR H 4.000 . 5.500 3.395 3.019 3.566 . 0 0 "[ . ]" 1
416 2 45 ASP HA 2 49 GLU H 4.000 . 5.500 4.510 4.384 4.575 . 0 0 "[ . ]" 1
417 2 47 ALA HA 2 51 ILE H 4.000 . 5.500 4.108 3.724 4.704 . 0 0 "[ . ]" 1
418 2 48 THR HA 2 52 GLN H 4.000 . 5.500 4.125 3.825 4.505 . 0 0 "[ . ]" 1
419 2 49 GLU HA 2 53 TYR H 4.000 . 5.500 3.696 3.336 4.007 . 0 0 "[ . ]" 1
420 1 55 ARG HA 1 59 HIS H 4.000 . 5.500 4.181 3.971 4.417 . 0 0 "[ . ]" 1
421 1 56 ARG HA 1 60 THR H 4.000 . 5.500 4.270 4.078 4.516 . 0 0 "[ . ]" 1
422 1 57 LYS HA 1 61 LEU H 4.000 . 5.500 3.642 3.203 3.894 . 0 0 "[ . ]" 1
423 1 58 VAL HA 1 62 GLN H 4.000 . 5.500 3.515 3.047 3.973 . 0 0 "[ . ]" 1
424 1 59 HIS HA 1 63 GLN H 4.000 . 5.500 4.240 4.011 4.401 . 0 0 "[ . ]" 1
425 1 60 THR HA 1 64 ASP H 4.000 . 5.500 4.629 4.528 4.735 . 0 0 "[ . ]" 1
426 1 61 LEU HA 1 65 ILE H 4.000 . 5.500 4.774 4.587 4.994 . 0 0 "[ . ]" 1
427 1 63 GLN HA 1 67 ASP H 4.000 . 5.500 4.181 3.999 4.416 . 0 0 "[ . ]" 1
428 1 64 ASP HA 1 68 LEU H 4.000 . 5.500 4.015 3.809 4.326 . 0 0 "[ . ]" 1
429 1 65 ILE HA 1 69 LYS H 4.000 . 5.500 3.792 3.523 4.028 . 0 0 "[ . ]" 1
430 1 67 ASP HA 1 71 GLN H 4.000 . 5.500 4.482 4.308 4.768 . 0 0 "[ . ]" 1
431 1 68 LEU HA 1 72 ASN H 4.000 . 5.500 4.109 4.043 4.176 . 0 0 "[ . ]" 1
432 1 69 LYS HA 1 73 ALA H 4.000 . 5.500 4.494 4.301 4.671 . 0 0 "[ . ]" 1
433 1 71 GLN HA 1 75 LEU H 4.000 . 5.500 3.812 3.704 4.060 . 0 0 "[ . ]" 1
434 1 75 LEU HA 1 79 VAL H 4.000 . 5.500 4.173 3.801 4.502 . 0 0 "[ . ]" 1
435 1 76 GLU HA 1 80 ARG H 4.000 . 5.500 3.922 3.376 4.426 . 0 0 "[ . ]" 1
436 1 79 VAL HA 1 83 GLU H 4.000 . 5.500 4.832 3.922 5.514 0.014 3 0 "[ . ]" 1
437 2 55 ARG HA 2 59 HIS H 4.000 . 5.500 4.180 3.971 4.415 . 0 0 "[ . ]" 1
438 2 56 ARG HA 2 60 THR H 4.000 . 5.500 4.270 4.079 4.517 . 0 0 "[ . ]" 1
439 2 57 LYS HA 2 61 LEU H 4.000 . 5.500 3.643 3.200 3.893 . 0 0 "[ . ]" 1
440 2 58 VAL HA 2 62 GLN H 4.000 . 5.500 3.515 3.051 3.971 . 0 0 "[ . ]" 1
441 2 59 HIS HA 2 63 GLN H 4.000 . 5.500 4.239 4.009 4.402 . 0 0 "[ . ]" 1
442 2 60 THR HA 2 64 ASP H 4.000 . 5.500 4.630 4.527 4.734 . 0 0 "[ . ]" 1
443 2 61 LEU HA 2 65 ILE H 4.000 . 5.500 4.773 4.587 4.991 . 0 0 "[ . ]" 1
444 2 63 GLN HA 2 67 ASP H 4.000 . 5.500 4.182 3.999 4.417 . 0 0 "[ . ]" 1
445 2 64 ASP HA 2 68 LEU H 4.000 . 5.500 4.017 3.812 4.328 . 0 0 "[ . ]" 1
446 2 65 ILE HA 2 69 LYS H 4.000 . 5.500 3.791 3.526 4.030 . 0 0 "[ . ]" 1
447 2 67 ASP HA 2 71 GLN H 4.000 . 5.500 4.481 4.306 4.769 . 0 0 "[ . ]" 1
448 2 68 LEU HA 2 72 ASN H 4.000 . 5.500 4.098 4.032 4.168 . 0 0 "[ . ]" 1
449 2 69 LYS HA 2 73 ALA H 4.000 . 5.500 4.488 4.284 4.658 . 0 0 "[ . ]" 1
450 2 71 GLN HA 2 75 LEU H 4.000 . 5.500 3.811 3.702 4.056 . 0 0 "[ . ]" 1
451 2 75 LEU HA 2 79 VAL H 4.000 . 5.500 4.173 3.803 4.500 . 0 0 "[ . ]" 1
452 2 76 GLU HA 2 80 ARG H 4.000 . 5.500 3.921 3.373 4.422 . 0 0 "[ . ]" 1
453 2 79 VAL HA 2 83 GLU H 4.000 . 5.500 4.832 3.922 5.514 0.014 3 0 "[ . ]" 1
454 1 2 ALA MB 1 3 ASP H 3.500 . 5.500 3.054 2.185 3.699 . 0 0 "[ . ]" 1
455 2 2 ALA MB 2 3 ASP H 3.500 . 5.500 2.994 2.026 3.698 . 0 0 "[ . ]" 1
456 1 19 ILE HB 1 20 LYS H 3.000 . 5.500 2.635 1.852 3.449 . 0 0 "[ . ]" 1
457 1 27 ARG QB 1 28 ASP H 3.000 . 5.500 2.685 2.500 3.308 . 0 0 "[ . ]" 1
458 1 28 ASP QB 1 29 SER H 3.000 . 5.500 3.116 2.787 3.942 . 0 0 "[ . ]" 1
459 1 29 SER QB 1 30 VAL H 3.000 . 5.500 2.285 1.869 2.667 . 0 0 "[ . ]" 1
460 2 19 ILE HB 2 20 LYS H 3.000 . 5.500 2.629 1.848 3.442 . 0 0 "[ . ]" 1
461 2 27 ARG QB 2 28 ASP H 3.000 . 5.500 2.686 2.502 3.311 . 0 0 "[ . ]" 1
462 2 28 ASP QB 2 29 SER H 3.000 . 5.500 3.114 2.774 3.943 . 0 0 "[ . ]" 1
463 2 29 SER QB 2 30 VAL H 3.000 . 5.500 2.260 1.845 2.639 . 0 0 "[ . ]" 1
464 1 42 GLN QB 1 43 ILE H 3.000 . 5.500 2.938 1.972 3.820 . 0 0 "[ . ]" 1
465 1 43 ILE HB 1 44 LEU H 3.000 . 5.500 2.767 2.141 3.239 . 0 0 "[ . ]" 1
466 1 44 LEU QB 1 45 ASP H 3.000 . 5.500 2.416 2.236 2.559 . 0 0 "[ . ]" 1
467 1 45 ASP QB 1 46 LYS H 3.000 . 5.500 2.310 2.117 2.476 . 0 0 "[ . ]" 1
468 1 47 ALA MB 1 48 THR H 3.000 . 5.500 2.234 1.949 2.445 . 0 0 "[ . ]" 1
469 1 48 THR HB 1 49 GLU H 3.000 . 5.500 2.462 2.235 3.013 . 0 0 "[ . ]" 1
470 1 49 GLU QB 1 50 TYR H 3.000 . 5.500 3.118 2.278 3.562 . 0 0 "[ . ]" 1
471 1 52 GLN QB 1 53 TYR H 3.000 . 5.500 2.260 1.839 3.428 . 0 0 "[ . ]" 1
472 2 42 GLN QB 2 43 ILE H 3.000 . 5.500 2.935 1.971 3.822 . 0 0 "[ . ]" 1
473 2 43 ILE HB 2 44 LEU H 3.000 . 5.500 2.768 2.148 3.242 . 0 0 "[ . ]" 1
474 2 44 LEU QB 2 45 ASP H 3.000 . 5.500 2.418 2.234 2.556 . 0 0 "[ . ]" 1
475 2 45 ASP QB 2 46 LYS H 3.000 . 5.500 2.307 2.112 2.473 . 0 0 "[ . ]" 1
476 2 47 ALA MB 2 48 THR H 3.000 . 5.500 2.236 1.970 2.441 . 0 0 "[ . ]" 1
477 2 48 THR HB 2 49 GLU H 3.000 . 5.500 2.461 2.232 3.007 . 0 0 "[ . ]" 1
478 2 49 GLU QB 2 50 TYR H 3.000 . 5.500 3.120 2.283 3.562 . 0 0 "[ . ]" 1
479 2 52 GLN QB 2 53 TYR H 3.000 . 5.500 2.261 1.845 3.428 . 0 0 "[ . ]" 1
480 1 56 ARG QB 1 57 LYS H 3.000 . 5.500 2.458 2.081 2.779 . 0 0 "[ . ]" 1
481 1 57 LYS QB 1 58 VAL H 3.000 . 5.500 2.474 2.347 2.682 . 0 0 "[ . ]" 1
482 1 58 VAL HB 1 59 HIS H 3.000 . 5.500 2.356 2.135 2.701 . 0 0 "[ . ]" 1
483 1 59 HIS QB 1 60 THR H 3.000 . 5.500 2.127 1.962 2.270 . 0 0 "[ . ]" 1
484 1 60 THR HB 1 61 LEU H 3.000 . 5.500 2.891 2.089 3.588 . 0 0 "[ . ]" 1
485 1 61 LEU QB 1 62 GLN H 3.000 . 5.500 2.214 2.046 2.507 . 0 0 "[ . ]" 1
486 1 62 GLN QB 1 63 GLN H 3.000 . 5.500 2.321 2.112 2.811 . 0 0 "[ . ]" 1
487 1 63 GLN QB 1 64 ASP H 3.000 . 5.500 2.673 2.497 2.784 . 0 0 "[ . ]" 1
488 1 64 ASP QB 1 65 ILE H 3.000 . 5.500 3.016 2.816 3.641 . 0 0 "[ . ]" 1
489 1 65 ILE HB 1 66 ASP H 3.000 . 5.500 2.560 2.344 2.760 . 0 0 "[ . ]" 1
490 1 67 ASP QB 1 68 LEU H 3.000 . 5.500 2.398 2.235 2.611 . 0 0 "[ . ]" 1
491 1 68 LEU QB 1 69 LYS H 3.000 . 5.500 2.405 2.143 2.559 . 0 0 "[ . ]" 1
492 1 70 ARG QB 1 71 GLN H 3.000 . 5.500 2.566 2.312 2.683 . 0 0 "[ . ]" 1
493 1 71 GLN QB 1 72 ASN H 3.000 . 5.500 1.941 1.881 1.981 . 0 0 "[ . ]" 1
494 1 72 ASN HB3 1 73 ALA H 3.000 . 5.500 3.664 2.821 4.227 . 0 0 "[ . ]" 1
495 1 74 LEU QB 1 75 LEU H 3.000 . 5.500 2.924 2.419 3.556 . 0 0 "[ . ]" 1
496 1 76 GLU QB 1 77 GLN H 3.000 . 5.500 2.561 2.295 2.727 . 0 0 "[ . ]" 1
497 1 78 GLN QB 1 79 VAL H 3.000 . 5.500 2.404 2.267 2.502 . 0 0 "[ . ]" 1
498 1 79 VAL HB 1 80 ARG H 3.000 . 5.500 3.074 2.817 3.291 . 0 0 "[ . ]" 1
499 1 80 ARG QB 1 81 ALA H 3.000 . 5.500 2.988 2.351 3.545 . 0 0 "[ . ]" 1
500 1 81 ALA MB 1 82 LEU H 3.000 . 5.500 2.828 2.097 3.453 . 0 0 "[ . ]" 1
501 1 82 LEU QB 1 83 GLU H 3.000 . 5.500 2.855 2.084 3.829 . 0 0 "[ . ]" 1
502 1 83 GLU QB 1 84 GLY H 3.000 . 5.500 3.317 2.429 3.975 . 0 0 "[ . ]" 1
503 2 56 ARG QB 2 57 LYS H 3.000 . 5.500 2.459 2.083 2.779 . 0 0 "[ . ]" 1
504 2 57 LYS QB 2 58 VAL H 3.000 . 5.500 2.473 2.347 2.678 . 0 0 "[ . ]" 1
505 2 58 VAL HB 2 59 HIS H 3.000 . 5.500 2.357 2.139 2.700 . 0 0 "[ . ]" 1
506 2 59 HIS QB 2 60 THR H 3.000 . 5.500 2.128 1.966 2.270 . 0 0 "[ . ]" 1
507 2 60 THR HB 2 61 LEU H 3.000 . 5.500 2.892 2.095 3.585 . 0 0 "[ . ]" 1
508 2 61 LEU QB 2 62 GLN H 3.000 . 5.500 2.214 2.044 2.509 . 0 0 "[ . ]" 1
509 2 62 GLN QB 2 63 GLN H 3.000 . 5.500 2.321 2.111 2.810 . 0 0 "[ . ]" 1
510 2 63 GLN QB 2 64 ASP H 3.000 . 5.500 2.674 2.499 2.781 . 0 0 "[ . ]" 1
511 2 64 ASP QB 2 65 ILE H 3.000 . 5.500 3.016 2.816 3.639 . 0 0 "[ . ]" 1
512 2 65 ILE HB 2 66 ASP H 3.000 . 5.500 2.561 2.347 2.766 . 0 0 "[ . ]" 1
513 2 67 ASP QB 2 68 LEU H 3.000 . 5.500 2.397 2.229 2.612 . 0 0 "[ . ]" 1
514 2 68 LEU QB 2 69 LYS H 3.000 . 5.500 2.405 2.143 2.558 . 0 0 "[ . ]" 1
515 2 70 ARG QB 2 71 GLN H 3.000 . 5.500 2.564 2.313 2.684 . 0 0 "[ . ]" 1
516 2 71 GLN QB 2 72 ASN H 3.000 . 5.500 1.932 1.869 1.977 . 0 0 "[ . ]" 1
517 2 72 ASN HB3 2 73 ALA H 3.000 . 5.500 3.620 2.962 4.145 . 0 0 "[ . ]" 1
518 2 74 LEU QB 2 75 LEU H 3.000 . 5.500 2.925 2.419 3.555 . 0 0 "[ . ]" 1
519 2 76 GLU QB 2 77 GLN H 3.000 . 5.500 2.562 2.297 2.730 . 0 0 "[ . ]" 1
520 2 78 GLN QB 2 79 VAL H 3.000 . 5.500 2.404 2.263 2.497 . 0 0 "[ . ]" 1
521 2 79 VAL HB 2 80 ARG H 3.000 . 5.500 3.072 2.820 3.291 . 0 0 "[ . ]" 1
522 2 80 ARG QB 2 81 ALA H 3.000 . 5.500 2.990 2.352 3.546 . 0 0 "[ . ]" 1
523 2 81 ALA MB 2 82 LEU H 3.000 . 5.500 2.837 2.103 3.451 . 0 0 "[ . ]" 1
524 2 82 LEU QB 2 83 GLU H 3.000 . 5.500 2.855 2.092 3.829 . 0 0 "[ . ]" 1
525 2 83 GLU QB 2 84 GLY H 3.000 . 5.500 3.318 2.439 3.977 . 0 0 "[ . ]" 1
526 1 18 HIS HD2 1 19 ILE H 3.500 . 5.500 4.668 3.190 5.473 . 0 0 "[ . ]" 1
527 1 18 HIS QB 1 19 ILE H 3.500 . 5.500 2.268 1.759 3.475 0.041 2 0 "[ . ]" 1
528 1 19 ILE MD 1 19 ILE MG 3.000 . 5.500 1.732 1.528 1.888 0.272 4 0 "[ . ]" 1
529 1 19 ILE HG12 1 19 ILE MG 3.000 . 5.500 2.765 2.337 3.158 . 0 0 "[ . ]" 1
530 1 19 ILE HA 1 19 ILE MD 4.000 . 5.500 3.202 1.808 4.093 . 0 0 "[ . ]" 1
531 1 19 ILE MD 2 40 ARG QG 5.000 4.000 6.000 3.535 2.920 3.899 1.080 5 2 "[ +-]" 1
532 1 19 ILE MD 2 41 ALA MB 4.000 . 5.500 2.720 1.672 3.742 0.128 5 0 "[ . ]" 1
533 1 19 ILE MG 2 41 ALA MB 4.000 . 5.500 2.345 1.636 3.133 0.164 4 0 "[ . ]" 1
534 2 18 HIS HD2 2 19 ILE H 3.500 . 5.500 4.668 3.189 5.473 . 0 0 "[ . ]" 1
535 2 18 HIS QB 2 19 ILE H 3.500 . 5.500 2.269 1.765 3.472 0.035 2 0 "[ . ]" 1
536 2 19 ILE MD 2 19 ILE MG 3.000 . 5.500 1.746 1.597 1.917 0.203 4 0 "[ . ]" 1
537 2 19 ILE HG12 2 19 ILE MG 3.000 . 5.500 2.759 2.319 3.155 . 0 0 "[ . ]" 1
538 2 19 ILE HA 2 19 ILE MD 4.000 . 5.500 3.203 1.800 4.094 . 0 0 "[ . ]" 1
539 1 40 ARG QG 2 19 ILE MD 5.000 4.000 6.000 3.561 2.934 3.902 1.066 5 2 "[ +-]" 1
540 1 41 ALA MB 2 19 ILE MD 4.000 . 5.500 2.706 1.672 3.729 0.128 5 0 "[ . ]" 1
541 1 41 ALA MB 2 19 ILE MG 4.000 . 5.500 2.325 1.627 3.094 0.173 4 0 "[ . ]" 1
542 1 19 ILE MD 1 44 LEU QD 3.000 . 6.000 3.559 3.284 3.800 . 0 0 "[ . ]" 1
543 1 19 ILE MD 2 44 LEU QD 3.000 . 6.000 2.429 1.594 2.896 . 0 0 "[ . ]" 1
544 2 19 ILE MD 2 44 LEU QD 3.000 . 6.000 3.564 3.299 3.796 . 0 0 "[ . ]" 1
545 1 44 LEU QD 2 19 ILE MD 3.000 . 6.000 2.371 1.599 2.834 . 0 0 "[ . ]" 1
546 1 19 ILE MD 1 23 PHE QE 3.000 . 6.000 3.024 1.883 4.144 . 0 0 "[ . ]" 1
547 1 19 ILE MD 1 23 PHE QD 3.500 . 6.000 4.178 3.581 4.648 . 0 0 "[ . ]" 1
548 1 19 ILE MD 2 23 PHE QE 3.000 . 6.000 2.445 1.718 3.089 . 0 0 "[ . ]" 1
549 1 19 ILE MD 2 23 PHE QD 3.500 . 6.000 4.225 3.631 4.604 . 0 0 "[ . ]" 1
550 2 19 ILE MD 2 23 PHE QE 3.000 . 6.000 3.020 1.917 4.145 . 0 0 "[ . ]" 1
551 2 19 ILE MD 2 23 PHE QD 3.500 . 6.000 4.171 3.585 4.654 . 0 0 "[ . ]" 1
552 1 23 PHE QE 2 19 ILE MD 3.000 . 6.000 2.427 1.698 3.079 . 0 0 "[ . ]" 1
553 1 23 PHE QD 2 19 ILE MD 3.500 . 6.000 4.216 3.603 4.597 . 0 0 "[ . ]" 1
554 1 19 ILE MG 1 44 LEU QD 3.000 . 6.000 3.381 3.180 3.549 . 0 0 "[ . ]" 1
555 1 19 ILE MG 2 44 LEU QD 3.000 . 6.000 1.832 1.581 2.411 . 0 0 "[ . ]" 1
556 2 19 ILE MG 2 44 LEU QD 3.000 . 6.000 3.378 3.186 3.554 . 0 0 "[ . ]" 1
557 1 44 LEU QD 2 19 ILE MG 3.000 . 6.000 1.786 1.554 2.270 . 0 0 "[ . ]" 1
558 1 19 ILE MG 1 23 PHE QE 3.000 . 6.000 2.906 2.134 3.713 . 0 0 "[ . ]" 1
559 1 19 ILE MG 1 23 PHE QD 4.500 . 6.000 3.619 2.724 4.628 . 0 0 "[ . ]" 1
560 1 19 ILE MG 2 23 PHE QE 3.000 . 6.000 2.920 2.663 3.097 . 0 0 "[ . ]" 1
561 1 19 ILE MG 2 23 PHE QD 4.500 . 6.000 4.566 4.250 4.785 . 0 0 "[ . ]" 1
562 2 19 ILE MG 2 23 PHE QE 3.000 . 6.000 2.901 2.128 3.708 . 0 0 "[ . ]" 1
563 2 19 ILE MG 2 23 PHE QD 4.500 . 6.000 3.615 2.687 4.629 . 0 0 "[ . ]" 1
564 1 23 PHE QE 2 19 ILE MG 3.000 . 6.000 2.912 2.645 3.092 . 0 0 "[ . ]" 1
565 1 23 PHE QD 2 19 ILE MG 4.500 . 6.000 4.559 4.251 4.778 . 0 0 "[ . ]" 1
566 1 20 LYS H 1 20 LYS HA 3.000 . 5.500 2.711 2.681 2.759 . 0 0 "[ . ]" 1
567 2 20 LYS H 2 20 LYS HA 3.000 . 5.500 2.710 2.679 2.761 . 0 0 "[ . ]" 1
568 1 20 LYS H 1 23 PHE QD 5.000 . 5.500 3.666 2.372 4.381 . 0 0 "[ . ]" 1
569 1 20 LYS H 1 23 PHE HZ 5.000 . 5.500 5.660 5.549 5.765 0.265 5 0 "[ . ]" 1
570 2 20 LYS H 2 23 PHE QD 5.000 . 5.500 3.667 2.375 4.384 . 0 0 "[ . ]" 1
571 2 20 LYS H 2 23 PHE HZ 5.000 . 5.500 5.661 5.549 5.760 0.260 5 0 "[ . ]" 1
572 1 23 PHE QD 1 44 LEU MD1 5.000 . 6.000 3.539 2.661 4.189 . 0 0 "[ . ]" 1
573 1 23 PHE QD 1 44 LEU MD2 5.000 . 6.000 3.604 2.861 4.439 . 0 0 "[ . ]" 1
574 1 23 PHE QD 2 44 LEU MD1 5.000 . 6.000 2.983 1.917 3.972 . 0 0 "[ . ]" 1
575 1 23 PHE QD 2 44 LEU MD2 5.000 . 6.000 2.917 1.987 4.224 . 0 0 "[ . ]" 1
576 1 23 PHE QE 1 44 LEU MD1 5.000 . 6.000 1.987 1.614 2.328 . 0 0 "[ . ]" 1
577 1 23 PHE QE 1 44 LEU MD2 5.000 . 6.000 2.042 1.605 2.530 . 0 0 "[ . ]" 1
578 1 23 PHE QE 2 44 LEU MD1 5.000 . 6.000 2.144 1.672 2.800 . 0 0 "[ . ]" 1
579 1 23 PHE QE 2 44 LEU MD2 5.000 . 6.000 2.322 1.721 3.322 . 0 0 "[ . ]" 1
580 2 23 PHE QD 2 44 LEU MD1 5.000 . 6.000 3.539 2.670 4.193 . 0 0 "[ . ]" 1
581 2 23 PHE QD 2 44 LEU MD2 5.000 . 6.000 3.599 2.858 4.417 . 0 0 "[ . ]" 1
582 1 44 LEU MD1 2 23 PHE QD 5.000 . 6.000 2.994 1.940 3.973 . 0 0 "[ . ]" 1
583 1 44 LEU MD2 2 23 PHE QD 5.000 . 6.000 2.903 1.835 4.217 . 0 0 "[ . ]" 1
584 2 23 PHE QE 2 44 LEU MD1 5.000 . 6.000 1.981 1.636 2.335 . 0 0 "[ . ]" 1
585 2 23 PHE QE 2 44 LEU MD2 5.000 . 6.000 2.051 1.619 2.559 . 0 0 "[ . ]" 1
586 1 44 LEU MD1 2 23 PHE QE 5.000 . 6.000 2.124 1.671 2.752 . 0 0 "[ . ]" 1
587 1 44 LEU MD2 2 23 PHE QE 5.000 . 6.000 2.293 1.759 3.295 . 0 0 "[ . ]" 1
588 1 20 LYS QB 1 24 HIS H 4.000 3.000 5.000 4.480 4.401 4.538 . 0 0 "[ . ]" 1
589 2 20 LYS QB 2 24 HIS H 4.000 3.000 5.000 4.479 4.404 4.537 . 0 0 "[ . ]" 1
590 1 26 LEU H 1 26 LEU MD1 5.000 . 5.500 2.861 1.907 3.138 . 0 0 "[ . ]" 1
591 1 26 LEU H 1 26 LEU MD2 5.000 . 5.500 4.226 4.088 4.338 . 0 0 "[ . ]" 1
592 1 48 THR H 2 26 LEU MD2 5.000 . 5.500 3.081 2.668 3.460 . 0 0 "[ . ]" 1
593 2 26 LEU H 2 26 LEU MD1 5.000 . 5.500 2.847 2.022 3.124 . 0 0 "[ . ]" 1
594 2 26 LEU H 2 26 LEU MD2 5.000 . 5.500 4.228 4.089 4.335 . 0 0 "[ . ]" 1
595 1 26 LEU MD2 2 48 THR H 5.000 . 5.500 3.094 2.599 3.424 . 0 0 "[ . ]" 1
596 1 26 LEU MD1 1 47 ALA MB 5.000 . 6.000 3.798 3.698 3.949 . 0 0 "[ . ]" 1
597 1 47 ALA MB 2 26 LEU MD1 5.000 . 6.000 2.786 2.047 3.128 . 0 0 "[ . ]" 1
598 1 26 LEU MD2 1 47 ALA MB 5.000 . 6.000 2.077 1.654 2.287 . 0 0 "[ . ]" 1
599 1 47 ALA MB 2 26 LEU MD2 5.000 . 6.000 2.093 1.709 2.370 . 0 0 "[ . ]" 1
600 2 26 LEU MD1 2 47 ALA MB 5.000 . 6.000 3.828 3.723 3.992 . 0 0 "[ . ]" 1
601 1 26 LEU MD1 2 47 ALA MB 5.000 . 6.000 2.857 2.109 3.295 . 0 0 "[ . ]" 1
602 2 26 LEU MD2 2 47 ALA MB 5.000 . 6.000 2.081 1.647 2.295 . 0 0 "[ . ]" 1
603 1 26 LEU MD2 2 47 ALA MB 5.000 . 6.000 2.193 1.730 2.374 . 0 0 "[ . ]" 1
604 1 26 LEU MD1 1 44 LEU QD 4.000 . 6.000 2.972 2.616 3.547 . 0 0 "[ . ]" 1
605 1 26 LEU MD2 1 44 LEU QD 4.000 . 6.000 2.794 2.496 3.360 . 0 0 "[ . ]" 1
606 1 44 LEU QD 2 26 LEU MD1 4.000 . 6.000 2.301 1.912 2.806 . 0 0 "[ . ]" 1
607 1 44 LEU QD 2 26 LEU MD2 4.000 . 6.000 3.031 2.468 3.525 . 0 0 "[ . ]" 1
608 2 26 LEU MD1 2 44 LEU QD 4.000 . 6.000 2.950 2.518 3.560 . 0 0 "[ . ]" 1
609 2 26 LEU MD2 2 44 LEU QD 4.000 . 6.000 2.794 2.423 3.326 . 0 0 "[ . ]" 1
610 1 26 LEU MD1 2 44 LEU QD 4.000 . 6.000 2.240 1.758 2.752 . 0 0 "[ . ]" 1
611 1 26 LEU MD2 2 44 LEU QD 4.000 . 6.000 2.954 2.385 3.474 . 0 0 "[ . ]" 1
612 1 27 ARG H 1 43 ILE MG 5.000 . 5.500 3.322 2.546 3.898 . 0 0 "[ . ]" 1
613 1 27 ARG H 1 43 ILE MD 5.000 . 5.500 2.851 1.817 3.948 . 0 0 "[ . ]" 1
614 2 27 ARG H 2 43 ILE MG 5.000 . 5.500 3.346 2.533 4.067 . 0 0 "[ . ]" 1
615 2 27 ARG H 2 43 ILE MD 5.000 . 5.500 2.882 1.852 3.915 . 0 0 "[ . ]" 1
616 1 28 ASP H 1 28 ASP QB 3.000 . 5.500 2.186 1.987 2.659 . 0 0 "[ . ]" 1
617 2 28 ASP H 2 28 ASP QB 3.000 . 5.500 2.188 1.987 2.662 . 0 0 "[ . ]" 1
618 1 29 SER H 1 30 VAL MG2 4.000 . 5.500 4.405 4.328 4.534 . 0 0 "[ . ]" 1
619 1 29 SER H 2 48 THR MG 5.000 . 5.500 4.152 3.825 4.550 . 0 0 "[ . ]" 1
620 2 29 SER H 2 30 VAL MG2 4.000 . 5.500 4.430 4.326 4.552 . 0 0 "[ . ]" 1
621 1 48 THR MG 2 29 SER H 5.000 . 5.500 4.179 3.907 4.587 . 0 0 "[ . ]" 1
622 1 30 VAL H 1 30 VAL MG1 4.000 . 5.500 3.725 3.496 3.806 . 0 0 "[ . ]" 1
623 1 30 VAL H 1 30 VAL MG2 3.000 . 5.500 2.405 2.029 2.840 . 0 0 "[ . ]" 1
624 1 30 VAL MG1 1 50 TYR QE 5.500 . 5.500 2.914 2.403 3.757 . 0 0 "[ . ]" 1
625 1 30 VAL MG2 1 50 TYR QE 5.000 . 5.500 2.781 1.916 3.644 . 0 0 "[ . ]" 1
626 1 30 VAL MG2 1 50 TYR QD 5.000 . 5.500 3.215 2.793 3.659 . 0 0 "[ . ]" 1
627 1 30 VAL H 2 51 ILE MG 5.000 . 5.500 4.229 4.061 4.346 . 0 0 "[ . ]" 1
628 1 30 VAL H 2 51 ILE MD 5.000 . 5.500 4.377 4.171 4.491 . 0 0 "[ . ]" 1
629 1 30 VAL MG2 1 31 PRO QD 4.000 . 5.500 3.741 3.602 3.930 . 0 0 "[ . ]" 1
630 1 30 VAL MG1 1 33 LEU MD1 4.000 . 5.500 2.811 1.538 3.773 0.262 2 0 "[ . ]" 1
631 1 30 VAL H 1 31 PRO QD 4.000 . 5.500 3.700 3.032 4.071 . 0 0 "[ . ]" 1
632 2 30 VAL H 2 30 VAL MG1 4.000 . 5.500 3.752 3.600 3.809 . 0 0 "[ . ]" 1
633 2 30 VAL H 2 30 VAL MG2 3.000 . 5.500 2.453 2.044 2.931 . 0 0 "[ . ]" 1
634 2 30 VAL MG1 2 50 TYR QE 5.500 . 5.500 2.927 2.394 3.783 . 0 0 "[ . ]" 1
635 2 30 VAL MG2 2 50 TYR QE 5.000 . 5.500 2.759 1.933 3.636 . 0 0 "[ . ]" 1
636 2 30 VAL MG2 2 50 TYR QD 5.000 . 5.500 3.226 2.796 3.661 . 0 0 "[ . ]" 1
637 1 51 ILE MG 2 30 VAL H 5.000 . 5.500 4.220 4.006 4.393 . 0 0 "[ . ]" 1
638 1 51 ILE MD 2 30 VAL H 5.000 . 5.500 4.337 4.181 4.455 . 0 0 "[ . ]" 1
639 2 30 VAL MG2 2 31 PRO QD 4.000 . 5.500 3.714 3.523 3.894 . 0 0 "[ . ]" 1
640 2 30 VAL MG1 2 33 LEU MD1 4.000 . 5.500 2.844 1.598 3.797 0.202 2 0 "[ . ]" 1
641 2 30 VAL H 2 31 PRO QD 4.000 . 5.500 3.697 3.059 4.054 . 0 0 "[ . ]" 1
642 1 33 LEU H 1 33 LEU MD1 4.000 . 5.500 3.444 2.170 4.283 . 0 0 "[ . ]" 1
643 1 33 LEU H 1 33 LEU MD2 4.000 . 5.500 3.345 2.601 4.293 . 0 0 "[ . ]" 1
644 1 31 PRO QB 1 33 LEU H 4.500 . 5.500 4.563 4.322 4.878 . 0 0 "[ . ]" 1
645 1 33 LEU H 1 34 GLN QB 4.000 . 5.500 4.402 4.035 4.920 . 0 0 "[ . ]" 1
646 1 30 VAL MG1 1 33 LEU MD2 4.500 . 5.500 2.212 1.684 3.346 0.116 1 0 "[ . ]" 1
647 1 33 LEU MD1 1 38 ALA MB 4.000 . 5.500 3.515 3.115 3.685 . 0 0 "[ . ]" 1
648 2 33 LEU H 2 33 LEU MD1 4.000 . 5.500 3.488 2.165 4.296 . 0 0 "[ . ]" 1
649 2 33 LEU H 2 33 LEU MD2 4.000 . 5.500 3.331 2.589 4.289 . 0 0 "[ . ]" 1
650 2 31 PRO QB 2 33 LEU H 4.500 . 5.500 4.562 4.321 4.881 . 0 0 "[ . ]" 1
651 2 33 LEU H 2 34 GLN QB 4.000 . 5.500 4.398 4.035 4.921 . 0 0 "[ . ]" 1
652 2 30 VAL MG1 2 33 LEU MD2 4.500 . 5.500 2.138 1.663 3.348 0.137 1 0 "[ . ]" 1
653 2 33 LEU MD1 2 38 ALA MB 4.000 . 5.500 3.492 3.123 3.670 . 0 0 "[ . ]" 1
654 1 33 LEU HG 1 34 GLN H 4.000 . 5.500 4.775 3.968 5.698 0.198 4 0 "[ . ]" 1
655 1 33 LEU QB 1 34 GLN H 3.000 . 5.500 2.715 1.788 3.397 0.012 2 0 "[ . ]" 1
656 1 33 LEU MD1 1 34 GLN H 4.000 . 5.500 4.218 3.232 4.802 . 0 0 "[ . ]" 1
657 1 33 LEU MD2 1 34 GLN H 5.000 . 5.500 4.394 3.611 4.741 . 0 0 "[ . ]" 1
658 1 30 VAL MG1 1 34 GLN H 5.000 . 5.500 4.060 3.139 4.634 . 0 0 "[ . ]" 1
659 2 33 LEU HG 2 34 GLN H 4.000 . 5.500 4.766 3.948 5.697 0.197 4 0 "[ . ]" 1
660 2 33 LEU QB 2 34 GLN H 3.000 . 5.500 2.717 1.797 3.385 0.003 2 0 "[ . ]" 1
661 2 33 LEU MD1 2 34 GLN H 4.000 . 5.500 4.230 3.200 4.821 . 0 0 "[ . ]" 1
662 2 33 LEU MD2 2 34 GLN H 5.000 . 5.500 4.401 3.628 4.773 . 0 0 "[ . ]" 1
663 2 30 VAL MG1 2 34 GLN H 5.000 . 5.500 4.083 3.192 4.638 . 0 0 "[ . ]" 1
664 1 34 GLN QB 1 35 GLY H 4.000 . 5.500 3.302 1.869 3.998 . 0 0 "[ . ]" 1
665 2 34 GLN QB 2 35 GLY H 4.000 . 5.500 3.300 1.869 3.994 . 0 0 "[ . ]" 1
666 1 34 GLN QB 1 36 GLU H 4.000 . 5.500 4.442 4.015 5.051 . 0 0 "[ . ]" 1
667 2 34 GLN QB 2 36 GLU H 4.000 . 5.500 4.436 4.014 5.054 . 0 0 "[ . ]" 1
668 1 38 ALA H 1 38 ALA MB 3.000 . 5.500 2.261 1.907 2.724 . 0 0 "[ . ]" 1
669 1 36 GLU QB 1 38 ALA H 3.000 . 5.500 3.300 2.285 4.298 . 0 0 "[ . ]" 1
670 1 36 GLU QG 1 38 ALA H 4.000 . 5.500 4.406 3.730 4.754 . 0 0 "[ . ]" 1
671 1 37 LYS QB 1 38 ALA H 4.000 . 5.500 3.422 2.837 3.877 . 0 0 "[ . ]" 1
672 2 38 ALA H 2 38 ALA MB 3.000 . 5.500 2.283 1.973 2.734 . 0 0 "[ . ]" 1
673 2 36 GLU QB 2 38 ALA H 3.000 . 5.500 3.303 2.295 4.294 . 0 0 "[ . ]" 1
674 2 36 GLU QG 2 38 ALA H 4.000 . 5.500 4.406 3.734 4.750 . 0 0 "[ . ]" 1
675 2 37 LYS QB 2 38 ALA H 4.000 . 5.500 3.422 2.836 3.879 . 0 0 "[ . ]" 1
676 1 39 SER H 1 42 GLN H 4.500 3.500 5.000 3.650 3.341 4.664 0.159 6 0 "[ . ]" 1
677 1 39 SER H 1 42 GLN QB 4.000 . 5.500 2.979 1.921 4.227 . 0 0 "[ . ]" 1
678 1 39 SER H 1 42 GLN QG 4.500 . 5.500 2.990 1.822 4.755 . 0 0 "[ . ]" 1
679 1 38 ALA MB 1 39 SER H 4.000 . 5.500 2.910 1.871 3.741 . 0 0 "[ . ]" 1
680 2 39 SER H 2 42 GLN H 4.500 3.500 5.000 3.651 3.341 4.664 0.159 6 0 "[ . ]" 1
681 2 39 SER H 2 42 GLN QB 4.000 . 5.500 2.982 1.916 4.229 . 0 0 "[ . ]" 1
682 2 39 SER H 2 42 GLN QG 4.500 . 5.500 2.992 1.825 4.756 . 0 0 "[ . ]" 1
683 2 38 ALA MB 2 39 SER H 4.000 . 5.500 2.888 1.868 3.739 . 0 0 "[ . ]" 1
684 1 41 ALA H 1 44 LEU MD1 5.000 . 5.500 4.288 3.952 4.473 . 0 0 "[ . ]" 1
685 1 23 PHE QE 1 41 ALA H 5.000 . 5.500 4.397 3.716 5.178 . 0 0 "[ . ]" 1
686 1 41 ALA H 2 19 ILE MD 3.500 . 5.500 3.442 2.277 4.655 . 0 0 "[ . ]" 1
687 1 41 ALA H 2 19 ILE MG 3.000 . 5.500 3.446 2.242 4.611 . 0 0 "[ . ]" 1
688 1 41 ALA H 1 42 GLN QB 4.000 . 5.500 4.809 4.053 5.153 . 0 0 "[ . ]" 1
689 1 41 ALA H 1 42 GLN HG3 5.000 . 5.500 4.632 3.698 5.537 0.037 1 0 "[ . ]" 1
690 1 41 ALA H 1 42 GLN HG2 5.000 . 5.500 4.970 4.196 5.446 . 0 0 "[ . ]" 1
691 1 40 ARG QG 1 41 ALA H 4.000 . 5.500 3.392 1.766 4.281 0.034 5 0 "[ . ]" 1
692 1 41 ALA MB 1 44 LEU MD1 5.000 . 5.500 2.151 1.722 3.111 0.078 4 0 "[ . ]" 1
693 1 41 ALA H 1 41 ALA MB 3.000 . 5.500 2.110 1.968 2.200 . 0 0 "[ . ]" 1
694 2 41 ALA H 2 44 LEU MD1 5.000 . 5.500 4.309 3.973 4.477 . 0 0 "[ . ]" 1
695 2 23 PHE QE 2 41 ALA H 5.000 . 5.500 4.393 3.692 5.178 . 0 0 "[ . ]" 1
696 1 19 ILE MD 2 41 ALA H 3.500 . 5.500 3.472 2.325 4.640 . 0 0 "[ . ]" 1
697 1 19 ILE MG 2 41 ALA H 3.000 . 5.500 3.424 2.207 4.590 . 0 0 "[ . ]" 1
698 2 41 ALA H 2 42 GLN QB 4.000 . 5.500 4.810 4.063 5.154 . 0 0 "[ . ]" 1
699 2 41 ALA H 2 42 GLN HG3 5.000 . 5.500 4.636 3.705 5.535 0.035 1 0 "[ . ]" 1
700 2 41 ALA H 2 42 GLN HG2 5.000 . 5.500 4.971 4.194 5.452 . 0 0 "[ . ]" 1
701 2 40 ARG QG 2 41 ALA H 4.000 . 5.500 3.395 1.771 4.278 0.029 5 0 "[ . ]" 1
702 2 41 ALA MB 2 44 LEU MD1 5.000 . 5.500 2.162 1.730 3.131 0.070 4 0 "[ . ]" 1
703 2 41 ALA H 2 41 ALA MB 3.000 . 5.500 2.122 2.021 2.197 . 0 0 "[ . ]" 1
704 1 38 ALA MB 1 42 GLN H 5.000 . 5.500 4.073 3.563 4.423 . 0 0 "[ . ]" 1
705 1 42 GLN H 1 42 GLN QB 3.000 . 5.500 2.712 2.016 3.431 . 0 0 "[ . ]" 1
706 1 42 GLN HA 1 42 GLN HE21 4.000 . 5.500 4.280 3.961 4.637 . 0 0 "[ . ]" 1
707 1 42 GLN HA 1 42 GLN HE22 5.000 . 5.500 5.498 4.913 5.729 0.229 1 0 "[ . ]" 1
708 2 38 ALA MB 2 42 GLN H 5.000 . 5.500 4.083 3.556 4.426 . 0 0 "[ . ]" 1
709 2 42 GLN H 2 42 GLN QB 3.000 . 5.500 2.712 2.019 3.429 . 0 0 "[ . ]" 1
710 2 42 GLN HA 2 42 GLN HE21 4.000 . 5.500 4.279 3.948 4.639 . 0 0 "[ . ]" 1
711 2 42 GLN HA 2 42 GLN HE22 5.000 . 5.500 5.497 4.914 5.728 0.228 1 0 "[ . ]" 1
712 1 33 LEU HG 1 43 ILE H 5.000 3.800 7.500 6.299 4.712 7.454 . 0 0 "[ . ]" 1
713 1 41 ALA HA 1 43 ILE H 4.000 . 5.500 3.750 3.187 4.184 . 0 0 "[ . ]" 1
714 1 23 PHE QE 1 43 ILE H 5.000 . 5.500 4.871 3.935 5.386 . 0 0 "[ . ]" 1
715 1 23 PHE QD 1 43 ILE MD 5.000 . 5.500 2.342 1.837 3.095 . 0 0 "[ . ]" 1
716 1 23 PHE QE 1 43 ILE MD 5.000 . 5.500 3.411 3.072 3.784 . 0 0 "[ . ]" 1
717 2 33 LEU HG 2 43 ILE H 5.000 3.800 7.500 6.289 4.666 7.476 . 0 0 "[ . ]" 1
718 2 41 ALA HA 2 43 ILE H 4.000 . 5.500 3.752 3.190 4.182 . 0 0 "[ . ]" 1
719 2 23 PHE QE 2 43 ILE H 5.000 . 5.500 4.871 3.934 5.386 . 0 0 "[ . ]" 1
720 2 23 PHE QD 2 43 ILE MD 5.000 . 5.500 2.349 1.920 3.098 . 0 0 "[ . ]" 1
721 2 23 PHE QE 2 43 ILE MD 5.000 . 5.500 3.400 3.115 3.791 . 0 0 "[ . ]" 1
722 1 23 PHE QE 1 44 LEU H 5.000 . 5.500 4.195 3.149 5.236 . 0 0 "[ . ]" 1
723 1 43 ILE MG 1 44 LEU H 4.000 . 5.500 3.942 3.555 4.276 . 0 0 "[ . ]" 1
724 1 43 ILE MD 1 44 LEU H 5.000 . 5.500 3.366 2.909 4.657 . 0 0 "[ . ]" 1
725 1 44 LEU H 1 44 LEU QB 3.000 . 5.500 2.376 2.119 2.707 . 0 0 "[ . ]" 1
726 1 44 LEU H 1 44 LEU MD1 4.500 . 5.500 2.735 1.734 3.703 0.066 2 0 "[ . ]" 1
727 1 44 LEU H 1 44 LEU MD2 4.500 . 5.500 2.953 1.810 3.998 . 0 0 "[ . ]" 1
728 1 44 LEU HA 1 44 LEU MD2 3.000 . 5.500 2.702 1.873 3.758 . 0 0 "[ . ]" 1
729 2 23 PHE QE 2 44 LEU H 5.000 . 5.500 4.198 3.153 5.234 . 0 0 "[ . ]" 1
730 2 43 ILE MG 2 44 LEU H 4.000 . 5.500 3.945 3.566 4.279 . 0 0 "[ . ]" 1
731 2 43 ILE MD 2 44 LEU H 5.000 . 5.500 3.288 2.836 4.647 . 0 0 "[ . ]" 1
732 2 44 LEU H 2 44 LEU QB 3.000 . 5.500 2.370 2.119 2.696 . 0 0 "[ . ]" 1
733 2 44 LEU H 2 44 LEU MD1 4.500 . 5.500 2.745 1.747 3.709 0.053 2 0 "[ . ]" 1
734 2 44 LEU H 2 44 LEU MD2 4.500 . 5.500 2.961 1.825 4.020 . 0 0 "[ . ]" 1
735 2 44 LEU HA 2 44 LEU MD2 3.000 . 5.500 2.700 1.829 3.756 . 0 0 "[ . ]" 1
736 1 45 ASP H 1 45 ASP QB 3.000 . 5.500 2.035 1.918 2.178 . 0 0 "[ . ]" 1
737 1 45 ASP H 2 26 LEU MD1 5.000 . 5.500 4.170 3.891 4.389 . 0 0 "[ . ]" 1
738 2 45 ASP H 2 45 ASP QB 3.000 . 5.500 2.035 1.916 2.180 . 0 0 "[ . ]" 1
739 1 26 LEU MD1 2 45 ASP H 5.000 . 5.500 4.151 3.835 4.439 . 0 0 "[ . ]" 1
740 1 33 LEU QD 1 46 LYS H 5.500 3.300 8.000 3.348 2.724 3.843 0.576 4 1 "[ +. ]" 1
741 2 33 LEU QD 2 46 LYS H 5.500 . 5.500 3.338 2.706 3.841 . 0 0 "[ . ]" 1
742 1 33 LEU MD2 1 47 ALA H 4.000 . 5.500 4.486 4.323 4.600 . 0 0 "[ . ]" 1
743 1 43 ILE MG 1 47 ALA H 5.000 . 5.500 3.385 2.417 4.256 . 0 0 "[ . ]" 1
744 1 47 ALA H 1 47 ALA MB 3.000 . 5.500 2.125 1.960 2.203 . 0 0 "[ . ]" 1
745 2 33 LEU MD2 2 47 ALA H 4.000 . 5.500 4.482 4.316 4.598 . 0 0 "[ . ]" 1
746 2 43 ILE MG 2 47 ALA H 5.000 . 5.500 3.346 2.541 4.308 . 0 0 "[ . ]" 1
747 2 47 ALA H 2 47 ALA MB 3.000 . 5.500 2.140 2.000 2.190 . 0 0 "[ . ]" 1
748 1 44 LEU QD 1 47 ALA MB 5.500 . 6.000 2.912 2.609 3.498 . 0 0 "[ . ]" 1
749 1 47 ALA MB 2 44 LEU QD 5.500 . 6.000 3.503 3.398 3.723 . 0 0 "[ . ]" 1
750 1 26 LEU QD 1 47 ALA MB 4.000 . 6.000 2.067 1.652 2.270 . 0 0 "[ . ]" 1
751 1 47 ALA MB 2 26 LEU QD 4.000 . 6.000 2.028 1.628 2.303 . 0 0 "[ . ]" 1
752 1 47 ALA MB 1 51 ILE MD 4.000 . 6.000 3.129 2.619 3.763 . 0 0 "[ . ]" 1
753 1 47 ALA MB 2 51 ILE MD 4.000 . 6.000 2.398 1.875 2.861 . 0 0 "[ . ]" 1
754 1 26 LEU MD2 1 47 ALA H 5.000 . 6.000 3.983 3.800 4.230 . 0 0 "[ . ]" 1
755 1 47 ALA H 2 26 LEU MD2 5.000 . 6.000 4.690 4.290 4.845 . 0 0 "[ . ]" 1
756 2 26 LEU MD2 2 47 ALA H 5.000 . 6.000 3.982 3.812 4.211 . 0 0 "[ . ]" 1
757 1 26 LEU MD2 2 47 ALA H 5.000 . 6.000 4.707 4.285 4.830 . 0 0 "[ . ]" 1
758 1 48 THR H 1 48 THR HB 3.000 . 5.500 2.690 2.000 2.938 . 0 0 "[ . ]" 1
759 1 48 THR H 1 49 GLU QG 4.000 . 5.500 4.550 4.318 4.837 . 0 0 "[ . ]" 1
760 2 48 THR H 2 48 THR HB 3.000 . 5.500 2.689 1.996 2.939 . 0 0 "[ . ]" 1
761 2 48 THR H 2 49 GLU QG 4.000 . 5.500 4.544 4.319 4.836 . 0 0 "[ . ]" 1
762 1 48 THR H 2 51 ILE MD 5.000 . 6.000 4.722 4.441 4.915 . 0 0 "[ . ]" 1
763 1 48 THR H 1 51 ILE MD 5.000 . 6.000 4.204 3.624 4.775 . 0 0 "[ . ]" 1
764 1 51 ILE MD 2 48 THR H 5.000 . 6.000 4.674 4.310 4.907 . 0 0 "[ . ]" 1
765 2 48 THR H 2 51 ILE MD 5.000 . 6.000 4.227 3.719 4.719 . 0 0 "[ . ]" 1
766 1 48 THR H 2 26 LEU MD1 3.000 . 5.500 3.116 2.569 3.473 . 0 0 "[ . ]" 1
767 1 48 THR MG 2 26 LEU MD1 5.000 . 5.500 3.151 2.780 3.689 . 0 0 "[ . ]" 1
768 1 48 THR MG 2 26 LEU MD2 5.000 . 5.500 3.346 3.042 3.726 . 0 0 "[ . ]" 1
769 1 48 THR MG 2 26 LEU HA 4.000 . 5.500 2.207 1.814 2.883 . 0 0 "[ . ]" 1
770 1 26 LEU MD1 2 48 THR H 3.000 . 5.500 3.212 2.630 3.552 . 0 0 "[ . ]" 1
771 1 26 LEU MD1 2 48 THR MG 5.000 . 5.500 3.203 2.943 3.708 . 0 0 "[ . ]" 1
772 1 26 LEU MD2 2 48 THR MG 5.000 . 5.500 3.354 3.019 3.745 . 0 0 "[ . ]" 1
773 1 26 LEU HA 2 48 THR MG 4.000 . 5.500 2.213 1.797 2.927 0.003 6 0 "[ . ]" 1
774 1 48 THR MG 1 49 GLU H 4.000 . 5.500 3.465 2.080 3.900 . 0 0 "[ . ]" 1
775 1 47 ALA MB 1 49 GLU H 5.000 . 5.500 4.519 4.470 4.591 . 0 0 "[ . ]" 1
776 2 48 THR MG 2 49 GLU H 4.000 . 5.500 3.444 1.951 3.903 . 0 0 "[ . ]" 1
777 2 47 ALA MB 2 49 GLU H 5.000 . 5.500 4.506 4.449 4.583 . 0 0 "[ . ]" 1
778 1 50 TYR H 1 50 TYR QE 5.000 . 5.500 4.911 4.596 5.081 . 0 0 "[ . ]" 1
779 1 49 GLU QG 1 50 TYR H 4.000 . 5.500 2.725 1.900 4.178 . 0 0 "[ . ]" 1
780 2 50 TYR H 2 50 TYR QE 5.000 . 5.500 4.913 4.598 5.084 . 0 0 "[ . ]" 1
781 2 49 GLU QG 2 50 TYR H 4.000 . 5.500 2.727 1.902 4.185 . 0 0 "[ . ]" 1
782 1 50 TYR QE 2 51 ILE MG 5.000 . 5.500 3.508 2.843 4.099 . 0 0 "[ . ]" 1
783 1 51 ILE MG 1 52 GLN H 4.000 . 5.500 3.061 2.684 3.601 . 0 0 "[ . ]" 1
784 1 51 ILE MG 2 50 TYR QE 5.000 . 5.500 3.558 2.907 4.158 . 0 0 "[ . ]" 1
785 2 51 ILE MG 2 52 GLN H 4.000 . 5.500 3.069 2.692 3.596 . 0 0 "[ . ]" 1
786 1 47 ALA HA 1 51 ILE MD 4.000 . 6.000 4.087 3.488 4.536 . 0 0 "[ . ]" 1
787 1 47 ALA HA 2 51 ILE MD 4.000 . 6.000 1.928 1.730 2.109 . 0 0 "[ . ]" 1
788 2 47 ALA HA 2 51 ILE MD 4.000 . 6.000 4.055 3.497 4.540 . 0 0 "[ . ]" 1
789 1 51 ILE MD 2 47 ALA HA 4.000 . 6.000 1.887 1.685 2.158 . 0 0 "[ . ]" 1
790 1 52 GLN H 1 52 GLN QB 3.000 . 5.500 2.173 1.926 2.530 . 0 0 "[ . ]" 1
791 1 29 SER HA 2 52 GLN HE22 5.000 . 5.500 4.106 2.306 5.495 . 0 0 "[ . ]" 1
792 1 29 SER QB 2 52 GLN HE21 4.000 . 5.500 4.204 3.251 4.801 . 0 0 "[ . ]" 1
793 2 52 GLN H 2 52 GLN QB 3.000 . 5.500 2.174 1.928 2.530 . 0 0 "[ . ]" 1
794 2 52 GLN H 2 52 GLN QG 3.500 . 5.500 2.808 1.842 3.749 . 0 0 "[ . ]" 1
795 1 52 GLN HE22 2 29 SER HA 5.000 . 5.500 4.139 2.263 5.522 0.022 3 0 "[ . ]" 1
796 1 52 GLN HE21 2 29 SER QB 4.000 . 5.500 4.196 3.302 4.805 . 0 0 "[ . ]" 1
797 1 54 MET H 1 54 MET HB3 3.500 . 5.000 3.314 2.857 3.539 . 0 0 "[ . ]" 1
798 1 54 MET H 1 54 MET HB2 2.500 . 5.000 2.243 2.083 2.405 . 0 0 "[ . ]" 1
799 1 54 MET HA 1 54 MET HB3 3.000 . 5.000 2.700 2.524 3.003 . 0 0 "[ . ]" 1
800 1 51 ILE HA 2 54 MET ME 6.000 . 6.000 4.084 2.836 4.972 . 0 0 "[ . ]" 1
801 1 55 ARG HA 2 54 MET ME 4.000 . 5.500 2.541 2.070 3.203 . 0 0 "[ . ]" 1
802 1 54 MET ME 1 54 MET QG 3.000 . 5.500 2.069 1.933 2.166 . 0 0 "[ . ]" 1
803 1 53 TYR QE 1 54 MET QG 5.000 . 5.500 3.238 2.385 4.043 . 0 0 "[ . ]" 1
804 1 53 TYR QE 1 54 MET ME 5.000 . 5.500 2.619 1.937 3.056 . 0 0 "[ . ]" 1
805 1 55 ARG H 2 54 MET ME 5.000 . 5.500 3.639 2.535 4.337 . 0 0 "[ . ]" 1
806 2 54 MET H 2 54 MET HB3 3.500 . 5.000 3.314 2.859 3.538 . 0 0 "[ . ]" 1
807 2 54 MET H 2 54 MET HB2 2.500 . 5.000 2.242 2.079 2.408 . 0 0 "[ . ]" 1
808 2 54 MET HA 2 54 MET HB3 3.000 . 5.000 2.699 2.526 3.003 . 0 0 "[ . ]" 1
809 1 54 MET ME 2 51 ILE HA 6.000 . 6.000 4.024 2.877 4.886 . 0 0 "[ . ]" 1
810 1 54 MET ME 2 55 ARG HA 4.000 . 5.500 2.549 2.192 3.267 . 0 0 "[ . ]" 1
811 2 54 MET ME 2 54 MET QG 3.000 . 5.500 2.051 1.933 2.166 . 0 0 "[ . ]" 1
812 2 53 TYR QE 2 54 MET QG 5.000 . 5.500 3.236 2.385 4.033 . 0 0 "[ . ]" 1
813 2 53 TYR QE 2 54 MET ME 5.000 . 5.500 2.668 1.924 3.175 . 0 0 "[ . ]" 1
814 1 54 MET ME 2 55 ARG H 5.000 . 5.500 3.617 2.327 4.256 . 0 0 "[ . ]" 1
815 1 58 VAL MG2 2 54 MET ME 3.500 . 6.000 3.039 2.191 3.418 . 0 0 "[ . ]" 1
816 1 54 MET ME 2 58 VAL MG2 3.500 . 6.000 3.071 2.099 3.516 . 0 0 "[ . ]" 1
817 1 58 VAL HA 1 58 VAL MG1 3.000 . 5.500 2.371 2.292 2.460 . 0 0 "[ . ]" 1
818 1 58 VAL HA 1 58 VAL MG2 3.000 . 5.500 2.305 2.253 2.391 . 0 0 "[ . ]" 1
819 1 58 VAL MG1 1 59 HIS H 3.000 . 5.500 3.185 2.635 3.656 . 0 0 "[ . ]" 1
820 1 58 VAL MG2 1 59 HIS H 4.000 . 5.500 3.772 3.668 3.833 . 0 0 "[ . ]" 1
821 2 58 VAL HA 2 58 VAL MG1 3.000 . 5.500 2.382 2.327 2.462 . 0 0 "[ . ]" 1
822 2 58 VAL HA 2 58 VAL MG2 3.000 . 5.500 2.302 2.264 2.392 . 0 0 "[ . ]" 1
823 2 58 VAL MG1 2 59 HIS H 3.000 . 5.500 3.204 2.630 3.663 . 0 0 "[ . ]" 1
824 2 58 VAL MG2 2 59 HIS H 4.000 . 5.500 3.772 3.668 3.826 . 0 0 "[ . ]" 1
825 1 58 VAL H 1 58 VAL MG1 4.000 . 6.000 3.705 3.697 3.717 . 0 0 "[ . ]" 1
826 1 58 VAL H 2 58 VAL MG2 3.000 . 6.000 4.024 3.656 4.538 . 0 0 "[ . ]" 1
827 2 58 VAL H 2 58 VAL MG1 4.000 . 6.000 3.706 3.698 3.717 . 0 0 "[ . ]" 1
828 1 58 VAL MG2 2 58 VAL H 3.000 . 6.000 4.039 3.711 4.535 . 0 0 "[ . ]" 1
829 1 61 LEU MD1 1 62 GLN H 4.000 . 6.000 4.160 3.982 4.523 . 0 0 "[ . ]" 1
830 1 62 GLN H 2 61 LEU MD1 4.000 . 6.000 4.146 3.784 4.728 . 0 0 "[ . ]" 1
831 1 61 LEU MD2 1 62 GLN H 4.000 . 6.000 4.280 4.033 4.429 . 0 0 "[ . ]" 1
832 1 62 GLN H 2 61 LEU MD2 4.000 . 6.000 4.411 3.256 4.754 . 0 0 "[ . ]" 1
833 2 61 LEU MD1 2 62 GLN H 4.000 . 6.000 4.166 3.969 4.523 . 0 0 "[ . ]" 1
834 1 61 LEU MD1 2 62 GLN H 4.000 . 6.000 4.148 3.643 4.758 . 0 0 "[ . ]" 1
835 2 61 LEU MD2 2 62 GLN H 4.000 . 6.000 4.291 4.064 4.458 . 0 0 "[ . ]" 1
836 1 61 LEU MD2 2 62 GLN H 4.000 . 6.000 4.407 3.228 4.721 . 0 0 "[ . ]" 1
837 1 58 VAL HA 1 61 LEU MD1 3.500 . 6.000 2.716 2.243 3.136 . 0 0 "[ . ]" 1
838 1 58 VAL HA 2 61 LEU MD1 3.500 . 6.000 3.629 2.896 4.514 . 0 0 "[ . ]" 1
839 2 58 VAL HA 2 61 LEU MD1 3.500 . 6.000 2.756 2.477 3.138 . 0 0 "[ . ]" 1
840 1 61 LEU MD1 2 58 VAL HA 3.500 . 6.000 3.593 2.847 4.469 . 0 0 "[ . ]" 1
841 1 62 GLN HA 1 63 GLN HE21 5.500 . 5.500 5.370 5.168 5.501 0.001 2 0 "[ . ]" 1
842 1 63 GLN HA 1 63 GLN HE22 5.500 . 5.500 3.671 3.116 4.176 . 0 0 "[ . ]" 1
843 2 62 GLN HA 2 63 GLN HE21 5.500 . 5.500 5.369 5.171 5.500 0.000 2 0 "[ . ]" 1
844 2 63 GLN HA 2 63 GLN HE22 5.500 . 5.500 3.670 3.118 4.175 . 0 0 "[ . ]" 1
845 1 65 ILE MG 1 69 LYS QE 5.500 . 5.500 3.189 2.563 3.702 . 0 0 "[ . ]" 1
846 1 64 ASP H 2 65 ILE MD 5.000 . 5.500 4.319 4.179 4.448 . 0 0 "[ . ]" 1
847 1 65 ILE MD 1 66 ASP H 5.000 . 5.500 4.417 4.290 4.568 . 0 0 "[ . ]" 1
848 1 65 ILE MG 2 61 LEU HA 5.000 . 5.500 4.009 3.622 4.305 . 0 0 "[ . ]" 1
849 2 65 ILE MG 2 69 LYS QE 5.500 . 5.500 3.219 2.618 3.735 . 0 0 "[ . ]" 1
850 1 65 ILE MD 2 64 ASP H 5.000 . 5.500 4.333 4.192 4.448 . 0 0 "[ . ]" 1
851 2 65 ILE MD 2 66 ASP H 5.000 . 5.500 4.414 4.291 4.559 . 0 0 "[ . ]" 1
852 1 61 LEU HA 2 65 ILE MG 5.000 . 5.500 4.081 3.726 4.366 . 0 0 "[ . ]" 1
853 1 61 LEU HA 1 65 ILE MD 5.000 . 6.000 4.496 4.238 4.700 . 0 0 "[ . ]" 1
854 1 65 ILE MD 2 61 LEU HA 3.000 . 6.000 3.106 2.836 3.240 . 0 0 "[ . ]" 1
855 2 61 LEU HA 2 65 ILE MD 5.000 . 6.000 4.486 4.173 4.698 . 0 0 "[ . ]" 1
856 1 61 LEU HA 2 65 ILE MD 3.000 . 6.000 3.129 2.857 3.289 . 0 0 "[ . ]" 1
857 1 65 ILE MG 2 65 ILE HA 5.000 . 6.000 2.528 2.365 2.755 . 0 0 "[ . ]" 1
858 1 65 ILE HA 1 65 ILE MG 3.000 . 6.000 2.191 2.105 2.244 . 0 0 "[ . ]" 1
859 1 65 ILE HA 2 65 ILE MG 5.000 . 6.000 2.480 2.352 2.717 . 0 0 "[ . ]" 1
860 2 65 ILE HA 2 65 ILE MG 3.000 . 6.000 2.221 2.164 2.270 . 0 0 "[ . ]" 1
861 1 62 GLN HA 1 65 ILE MD 3.000 . 6.000 1.922 1.837 2.061 . 0 0 "[ . ]" 1
862 1 65 ILE MD 2 62 GLN HA 3.000 . 6.000 3.572 3.379 3.699 . 0 0 "[ . ]" 1
863 2 62 GLN HA 2 65 ILE MD 3.000 . 6.000 1.895 1.801 2.043 . 0 0 "[ . ]" 1
864 1 62 GLN HA 2 65 ILE MD 3.000 . 6.000 3.597 3.379 3.722 . 0 0 "[ . ]" 1
865 1 65 ILE MG 2 62 GLN HA 4.500 . 6.000 4.842 4.751 4.898 . 0 0 "[ . ]" 1
866 1 62 GLN HA 1 65 ILE MG 4.500 . 6.000 3.871 3.573 4.078 . 0 0 "[ . ]" 1
867 1 62 GLN HA 2 65 ILE MG 4.500 . 6.000 4.865 4.807 4.913 . 0 0 "[ . ]" 1
868 2 62 GLN HA 2 65 ILE MG 4.500 . 6.000 3.873 3.578 4.087 . 0 0 "[ . ]" 1
869 1 69 LYS QB 2 68 LEU MD1 4.000 . 5.500 2.656 2.021 3.254 . 0 0 "[ . ]" 1
870 1 69 LYS QB 2 68 LEU MD2 4.500 . 5.500 3.518 3.073 3.820 . 0 0 "[ . ]" 1
871 1 68 LEU MD1 2 69 LYS QB 4.000 . 5.500 2.614 2.026 3.223 . 0 0 "[ . ]" 1
872 1 68 LEU MD2 2 69 LYS QB 4.500 . 5.500 3.504 3.188 3.828 . 0 0 "[ . ]" 1
873 1 68 LEU H 1 68 LEU MD1 5.000 . 6.000 3.451 3.214 3.888 . 0 0 "[ . ]" 1
874 1 68 LEU H 2 68 LEU MD1 5.000 . 6.000 4.526 4.023 4.758 . 0 0 "[ . ]" 1
875 2 68 LEU H 2 68 LEU MD1 5.000 . 6.000 3.453 3.184 3.901 . 0 0 "[ . ]" 1
876 1 68 LEU MD1 2 68 LEU H 5.000 . 6.000 4.539 4.116 4.789 . 0 0 "[ . ]" 1
877 1 68 LEU MD1 1 69 LYS H 4.000 . 6.000 4.323 4.016 4.630 . 0 0 "[ . ]" 1
878 1 69 LYS H 2 68 LEU MD1 4.000 . 6.000 2.850 2.572 3.357 . 0 0 "[ . ]" 1
879 2 68 LEU MD1 2 69 LYS H 4.000 . 6.000 4.329 4.039 4.604 . 0 0 "[ . ]" 1
880 1 68 LEU MD1 2 69 LYS H 4.000 . 6.000 2.834 2.552 3.462 . 0 0 "[ . ]" 1
881 1 71 GLN H 2 72 ASN QB 5.000 . 5.500 4.608 4.476 4.726 . 0 0 "[ . ]" 1
882 1 71 GLN H 1 71 GLN QG 3.000 . 5.500 2.331 1.968 3.339 . 0 0 "[ . ]" 1
883 1 72 ASN QB 2 71 GLN H 5.000 . 5.500 4.585 4.476 4.706 . 0 0 "[ . ]" 1
884 2 71 GLN H 2 71 GLN QG 3.000 . 5.500 2.331 1.966 3.341 . 0 0 "[ . ]" 1
885 1 72 ASN H 1 75 LEU MD1 3.000 . 5.500 2.684 2.557 2.942 . 0 0 "[ . ]" 1
886 2 72 ASN H 2 75 LEU MD1 3.000 . 5.500 2.689 2.562 2.949 . 0 0 "[ . ]" 1
887 1 72 ASN H 1 75 LEU MD2 3.000 . 6.000 4.867 4.832 4.945 . 0 0 "[ . ]" 1
888 1 72 ASN H 2 75 LEU MD2 3.000 . 6.000 4.851 4.817 4.901 . 0 0 "[ . ]" 1
889 2 72 ASN H 2 75 LEU MD2 3.000 . 6.000 4.873 4.829 4.937 . 0 0 "[ . ]" 1
890 1 75 LEU MD2 2 72 ASN H 3.000 . 6.000 4.779 4.727 4.798 . 0 0 "[ . ]" 1
891 1 72 ASN H 1 72 ASN HD22 3.000 . 6.000 4.673 3.142 5.707 . 0 0 "[ . ]" 1
892 1 72 ASN H 2 72 ASN HD22 3.000 . 6.000 5.730 4.601 6.023 0.023 4 0 "[ . ]" 1
893 2 72 ASN H 2 72 ASN HD22 3.000 . 6.000 4.542 3.103 5.832 . 0 0 "[ . ]" 1
894 1 72 ASN HD22 2 72 ASN H 3.000 . 6.000 5.723 4.561 6.046 0.046 1 0 "[ . ]" 1
895 1 73 ALA H 1 74 LEU QD 5.000 . 5.500 3.794 3.348 4.075 . 0 0 "[ . ]" 1
896 2 73 ALA H 2 74 LEU QD 5.000 . 5.500 3.789 3.359 4.053 . 0 0 "[ . ]" 1
897 1 75 LEU H 2 75 LEU MD2 4.000 . 5.500 3.792 3.604 3.925 . 0 0 "[ . ]" 1
898 1 76 GLU H 2 75 LEU MD2 4.000 . 5.500 2.241 2.024 2.421 . 0 0 "[ . ]" 1
899 1 75 LEU MD2 2 75 LEU H 4.000 . 5.500 3.814 3.669 4.004 . 0 0 "[ . ]" 1
900 1 75 LEU MD2 2 76 GLU H 4.000 . 5.500 2.275 2.028 2.628 . 0 0 "[ . ]" 1
901 1 72 ASN HA 1 75 LEU MD1 3.500 . 6.000 2.181 1.839 2.460 . 0 0 "[ . ]" 1
902 1 72 ASN HA 2 75 LEU MD1 3.500 . 6.000 2.267 2.121 2.451 . 0 0 "[ . ]" 1
903 2 72 ASN HA 2 75 LEU MD1 3.500 . 6.000 2.212 1.855 2.466 . 0 0 "[ . ]" 1
904 1 75 LEU MD1 2 72 ASN HA 3.500 . 6.000 2.241 2.088 2.493 . 0 0 "[ . ]" 1
905 1 75 LEU H 1 75 LEU MD1 5.000 . 6.000 2.629 1.877 3.192 . 0 0 "[ . ]" 1
906 1 75 LEU H 2 75 LEU MD1 5.000 . 6.000 4.905 4.883 4.933 . 0 0 "[ . ]" 1
907 2 75 LEU H 2 75 LEU MD1 5.000 . 6.000 2.616 1.855 3.186 . 0 0 "[ . ]" 1
908 1 75 LEU MD1 2 75 LEU H 5.000 . 6.000 4.908 4.886 4.933 . 0 0 "[ . ]" 1
909 1 75 LEU MD1 1 76 GLU H 4.000 . 6.000 4.013 3.511 4.397 . 0 0 "[ . ]" 1
910 1 76 GLU H 2 75 LEU MD1 4.000 . 6.000 4.026 3.660 4.486 . 0 0 "[ . ]" 1
911 2 75 LEU MD1 2 76 GLU H 4.000 . 6.000 4.003 3.435 4.396 . 0 0 "[ . ]" 1
912 1 75 LEU MD1 2 76 GLU H 4.000 . 6.000 4.048 3.681 4.535 . 0 0 "[ . ]" 1
913 1 79 VAL H 1 79 VAL MG1 3.000 . 5.500 3.428 3.394 3.454 . 0 0 "[ . ]" 1
914 1 79 VAL H 1 79 VAL MG2 3.000 . 5.500 2.846 2.792 2.918 . 0 0 "[ . ]" 1
915 1 78 GLN QG 2 79 VAL MG1 4.000 . 5.500 3.017 2.562 3.352 . 0 0 "[ . ]" 1
916 1 79 VAL H 1 79 VAL HB 3.000 . 5.500 1.932 1.920 1.945 . 0 0 "[ . ]" 1
917 1 78 GLN H 1 79 VAL MG1 3.000 . 5.500 4.711 4.688 4.731 . 0 0 "[ . ]" 1
918 1 78 GLN H 1 79 VAL MG2 4.000 . 5.500 4.395 4.376 4.436 . 0 0 "[ . ]" 1
919 2 79 VAL H 2 79 VAL MG1 3.000 . 5.500 3.428 3.392 3.455 . 0 0 "[ . ]" 1
920 2 79 VAL H 2 79 VAL MG2 3.000 . 5.500 2.866 2.804 2.914 . 0 0 "[ . ]" 1
921 1 79 VAL MG1 2 78 GLN QG 4.000 . 5.500 3.074 2.675 3.433 . 0 0 "[ . ]" 1
922 2 79 VAL H 2 79 VAL HB 3.000 . 5.500 1.932 1.919 1.948 . 0 0 "[ . ]" 1
923 2 78 GLN H 2 79 VAL MG1 3.000 . 5.500 4.709 4.692 4.730 . 0 0 "[ . ]" 1
924 2 78 GLN H 2 79 VAL MG2 4.000 . 5.500 4.397 4.344 4.475 . 0 0 "[ . ]" 1
925 1 79 VAL H 2 79 VAL MG2 3.000 . 6.000 2.946 2.573 3.174 . 0 0 "[ . ]" 1
926 1 79 VAL MG2 2 79 VAL H 3.000 . 6.000 2.947 2.592 3.154 . 0 0 "[ . ]" 1
927 1 78 GLN QG 2 79 VAL MG2 4.000 . 6.000 2.181 1.930 2.415 . 0 0 "[ . ]" 1
928 1 78 GLN QG 1 79 VAL MG2 4.000 . 6.000 4.060 3.831 4.299 . 0 0 "[ . ]" 1
929 1 79 VAL MG2 2 78 GLN QG 4.000 . 6.000 2.101 1.886 2.447 . 0 0 "[ . ]" 1
930 2 78 GLN QG 2 79 VAL MG2 4.000 . 6.000 4.087 3.920 4.267 . 0 0 "[ . ]" 1
931 1 82 LEU H 1 82 LEU MD1 3.000 . 5.500 3.949 3.593 4.350 . 0 0 "[ . ]" 1
932 1 82 LEU H 1 82 LEU MD2 4.000 . 5.500 3.386 1.828 4.282 . 0 0 "[ . ]" 1
933 2 82 LEU H 2 82 LEU MD1 3.000 . 5.500 3.935 3.594 4.338 . 0 0 "[ . ]" 1
934 2 82 LEU H 2 82 LEU MD2 4.000 . 5.500 3.390 1.832 4.287 . 0 0 "[ . ]" 1
935 1 82 LEU MD1 1 83 GLU H 3.000 . 6.000 3.788 1.922 4.840 . 0 0 "[ . ]" 1
936 1 83 GLU H 2 82 LEU MD1 3.000 . 6.000 4.676 4.368 4.967 . 0 0 "[ . ]" 1
937 2 82 LEU MD1 2 83 GLU H 3.000 . 6.000 3.777 1.822 4.838 . 0 0 "[ . ]" 1
938 1 82 LEU MD1 2 83 GLU H 3.000 . 6.000 4.654 4.279 4.992 . 0 0 "[ . ]" 1
939 1 87 CYS H 2 82 LEU MD2 4.000 . 6.000 4.517 3.616 4.946 . 0 0 "[ . ]" 1
940 1 87 CYS H 2 82 LEU MD1 5.000 . 6.000 4.045 2.435 4.832 . 0 0 "[ . ]" 1
941 1 82 LEU MD2 1 87 CYS H 4.000 . 6.000 3.724 2.265 4.969 . 0 0 "[ . ]" 1
942 1 82 LEU MD1 1 87 CYS H 5.000 . 6.000 4.389 2.496 5.001 . 0 0 "[ . ]" 1
943 1 82 LEU MD2 2 87 CYS H 4.000 . 6.000 4.568 3.667 4.981 . 0 0 "[ . ]" 1
944 1 82 LEU MD1 2 87 CYS H 5.000 . 6.000 4.079 2.381 4.824 . 0 0 "[ . ]" 1
945 2 82 LEU MD2 2 87 CYS H 4.000 . 6.000 3.711 2.306 4.969 . 0 0 "[ . ]" 1
946 2 82 LEU MD1 2 87 CYS H 5.000 . 6.000 4.387 2.524 5.002 . 0 0 "[ . ]" 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 22
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 6.180
_Distance_constraint_stats_list.Viol_max 0.158
_Distance_constraint_stats_list.Viol_rms 0.0281
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0792
_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 ARG 0.000 0.000 . 0 "[ . ]"
1 17 ASP 0.000 0.000 . 0 "[ . ]"
1 21 ASP 0.000 0.000 . 0 "[ . ]"
1 30 VAL 0.000 0.000 . 0 "[ . ]"
1 31 PRO 0.336 0.156 6 0 "[ . ]"
1 33 LEU 0.000 0.000 . 0 "[ . ]"
1 34 GLN 0.516 0.156 6 0 "[ . ]"
1 35 GLY 0.181 0.103 6 0 "[ . ]"
1 36 GLU 0.000 0.000 . 0 "[ . ]"
1 38 ALA 0.000 0.000 . 0 "[ . ]"
2 16 ARG 0.000 0.000 . 0 "[ . ]"
2 17 ASP 0.000 0.000 . 0 "[ . ]"
2 21 ASP 0.000 0.000 . 0 "[ . ]"
2 30 VAL 0.000 0.000 . 0 "[ . ]"
2 31 PRO 0.341 0.158 6 0 "[ . ]"
2 33 LEU 0.000 0.000 . 0 "[ . ]"
2 34 GLN 0.514 0.158 6 0 "[ . ]"
2 35 GLY 0.173 0.096 6 0 "[ . ]"
2 36 GLU 0.000 0.000 . 0 "[ . ]"
2 38 ALA 0.000 0.000 . 0 "[ . ]"
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 33 LEU MD1 1 38 ALA H 4.000 . 5.500 4.288 3.171 4.666 . 0 0 "[ . ]" 2
2 1 33 LEU MD2 1 38 ALA H 4.000 . 5.500 4.415 4.321 4.625 . 0 0 "[ . ]" 2
3 2 33 LEU MD1 2 38 ALA H 4.000 . 5.500 4.260 3.117 4.605 . 0 0 "[ . ]" 2
4 2 33 LEU MD2 2 38 ALA H 4.000 . 5.500 4.452 4.352 4.628 . 0 0 "[ . ]" 2
5 1 33 LEU MD1 1 36 GLU H 3.500 . 5.500 4.146 2.962 4.490 . 0 0 "[ . ]" 2
6 1 33 LEU MD2 1 36 GLU H 5.000 2.800 6.500 4.572 4.372 4.800 . 0 0 "[ . ]" 2
7 1 34 GLN H 1 36 GLU H 4.000 . 5.500 3.964 2.993 4.579 . 0 0 "[ . ]" 2
8 2 33 LEU MD1 2 36 GLU H 3.500 . 5.500 4.048 2.813 4.444 . 0 0 "[ . ]" 2
9 2 33 LEU MD2 2 36 GLU H 5.000 . 5.500 4.564 4.384 4.756 . 0 0 "[ . ]" 2
10 2 34 GLN H 2 36 GLU H 4.000 . 5.500 3.954 2.989 4.556 . 0 0 "[ . ]" 2
11 1 34 GLN H 1 35 GLY HA2 4.000 . 5.500 5.465 5.152 5.603 0.103 6 0 "[ . ]" 2
12 1 34 GLN H 1 35 GLY H 4.000 . 5.500 3.158 2.758 4.188 . 0 0 "[ . ]" 2
13 1 31 PRO HA 1 34 GLN H 5.500 . 5.500 5.204 4.384 5.656 0.156 6 0 "[ . ]" 2
14 2 34 GLN H 2 35 GLY HA2 4.000 . 5.500 5.462 5.149 5.596 0.096 6 0 "[ . ]" 2
15 2 34 GLN H 2 35 GLY H 4.000 . 5.500 3.155 2.754 4.188 . 0 0 "[ . ]" 2
16 2 31 PRO HA 2 34 GLN H 5.500 . 5.500 5.205 4.384 5.658 0.158 6 0 "[ . ]" 2
17 1 30 VAL H 1 33 LEU MD1 3.000 . 5.500 4.789 4.656 5.078 . 0 0 "[ . ]" 2
18 2 30 VAL H 2 33 LEU MD2 3.000 . 5.500 4.239 3.016 4.655 . 0 0 "[ . ]" 2
19 1 17 ASP HA 1 21 ASP H 4.000 . 5.500 4.156 3.283 5.002 . 0 0 "[ . ]" 2
20 1 16 ARG QB 1 17 ASP H 5.000 . 5.500 3.097 2.213 4.061 . 0 0 "[ . ]" 2
21 2 17 ASP HA 2 21 ASP H 4.000 . 5.500 4.156 3.283 5.003 . 0 0 "[ . ]" 2
22 2 16 ARG QB 2 17 ASP H 5.000 . 5.500 3.097 2.214 4.061 . 0 0 "[ . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 90
_Distance_constraint_stats_list.Viol_count 150
_Distance_constraint_stats_list.Viol_total 52.396
_Distance_constraint_stats_list.Viol_max 0.358
_Distance_constraint_stats_list.Viol_rms 0.0421
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0162
_Distance_constraint_stats_list.Viol_average_violations_only 0.0582
_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 19 ILE 0.000 0.000 . 0 "[ . ]"
1 20 LYS 0.000 0.000 . 0 "[ . ]"
1 21 ASP 0.373 0.128 1 0 "[ . ]"
1 22 SER 0.001 0.001 2 0 "[ . ]"
1 23 PHE 0.000 0.000 . 0 "[ . ]"
1 24 HIS 0.105 0.080 1 0 "[ . ]"
1 25 SER 0.556 0.128 1 0 "[ . ]"
1 26 LEU 0.547 0.200 6 0 "[ . ]"
1 27 ARG 0.000 0.000 . 0 "[ . ]"
1 28 ASP 0.105 0.080 1 0 "[ . ]"
1 29 SER 0.183 0.090 4 0 "[ . ]"
1 30 VAL 0.546 0.200 6 0 "[ . ]"
1 42 GLN 1.182 0.358 5 0 "[ . ]"
1 43 ILE 0.154 0.093 2 0 "[ . ]"
1 44 LEU 0.076 0.076 2 0 "[ . ]"
1 45 ASP 0.413 0.200 5 0 "[ . ]"
1 46 LYS 1.182 0.358 5 0 "[ . ]"
1 47 ALA 0.224 0.093 2 0 "[ . ]"
1 48 THR 0.093 0.076 2 0 "[ . ]"
1 49 GLU 0.455 0.200 5 0 "[ . ]"
1 50 TYR 0.000 0.000 . 0 "[ . ]"
1 51 ILE 0.095 0.060 2 0 "[ . ]"
1 52 GLN 0.017 0.009 5 0 "[ . ]"
1 53 TYR 0.043 0.043 4 0 "[ . ]"
1 54 MET 0.000 0.000 . 0 "[ . ]"
1 55 ARG 0.025 0.013 5 0 "[ . ]"
1 56 ARG 0.007 0.007 4 0 "[ . ]"
1 57 LYS 0.000 0.000 . 0 "[ . ]"
1 58 VAL 0.000 0.000 . 0 "[ . ]"
1 59 HIS 0.000 0.000 . 0 "[ . ]"
1 60 THR 0.026 0.019 4 0 "[ . ]"
1 61 LEU 0.016 0.016 6 0 "[ . ]"
1 62 GLN 0.000 0.000 . 0 "[ . ]"
1 63 GLN 0.045 0.018 5 0 "[ . ]"
1 64 ASP 0.149 0.057 4 0 "[ . ]"
1 65 ILE 0.016 0.016 6 0 "[ . ]"
1 66 ASP 0.000 0.000 . 0 "[ . ]"
1 67 ASP 0.065 0.019 3 0 "[ . ]"
1 68 LEU 0.203 0.058 4 0 "[ . ]"
1 69 LYS 0.136 0.055 4 0 "[ . ]"
1 70 ARG 0.000 0.000 . 0 "[ . ]"
1 71 GLN 0.019 0.019 3 0 "[ . ]"
1 72 ASN 0.092 0.058 4 0 "[ . ]"
1 73 ALA 0.306 0.073 4 0 "[ . ]"
1 74 LEU 0.114 0.049 4 0 "[ . ]"
1 75 LEU 0.000 0.000 . 0 "[ . ]"
1 76 GLU 0.070 0.051 3 0 "[ . ]"
1 77 GLN 0.560 0.081 5 0 "[ . ]"
1 78 GLN 0.139 0.049 4 0 "[ . ]"
1 79 VAL 0.000 0.000 . 0 "[ . ]"
1 80 ARG 0.051 0.051 3 0 "[ . ]"
1 81 ALA 0.389 0.081 5 0 "[ . ]"
1 82 LEU 0.026 0.026 4 0 "[ . ]"
2 19 ILE 0.000 0.000 . 0 "[ . ]"
2 20 LYS 0.000 0.000 . 0 "[ . ]"
2 21 ASP 0.371 0.125 1 0 "[ . ]"
2 22 SER 0.001 0.001 2 0 "[ . ]"
2 23 PHE 0.000 0.000 . 0 "[ . ]"
2 24 HIS 0.102 0.078 1 0 "[ . ]"
2 25 SER 0.560 0.125 1 0 "[ . ]"
2 26 LEU 0.522 0.206 6 0 "[ . ]"
2 27 ARG 0.000 0.000 . 0 "[ . ]"
2 28 ASP 0.102 0.078 1 0 "[ . ]"
2 29 SER 0.189 0.088 4 0 "[ . ]"
2 30 VAL 0.521 0.206 6 0 "[ . ]"
2 42 GLN 1.180 0.358 5 0 "[ . ]"
2 43 ILE 0.135 0.083 2 0 "[ . ]"
2 44 LEU 0.077 0.077 2 0 "[ . ]"
2 45 ASP 0.415 0.198 5 0 "[ . ]"
2 46 LYS 1.180 0.358 5 0 "[ . ]"
2 47 ALA 0.187 0.083 2 0 "[ . ]"
2 48 THR 0.094 0.077 2 0 "[ . ]"
2 49 GLU 0.458 0.198 5 0 "[ . ]"
2 50 TYR 0.000 0.000 . 0 "[ . ]"
2 51 ILE 0.072 0.049 2 0 "[ . ]"
2 52 GLN 0.018 0.010 5 0 "[ . ]"
2 53 TYR 0.043 0.043 4 0 "[ . ]"
2 54 MET 0.000 0.000 . 0 "[ . ]"
2 55 ARG 0.019 0.010 1 0 "[ . ]"
2 56 ARG 0.008 0.008 4 0 "[ . ]"
2 57 LYS 0.000 0.000 . 0 "[ . ]"
2 58 VAL 0.000 0.000 . 0 "[ . ]"
2 59 HIS 0.000 0.000 . 0 "[ . ]"
2 60 THR 0.027 0.019 4 0 "[ . ]"
2 61 LEU 0.015 0.015 6 0 "[ . ]"
2 62 GLN 0.000 0.000 . 0 "[ . ]"
2 63 GLN 0.046 0.018 1 0 "[ . ]"
2 64 ASP 0.149 0.057 4 0 "[ . ]"
2 65 ILE 0.015 0.015 6 0 "[ . ]"
2 66 ASP 0.000 0.000 . 0 "[ . ]"
2 67 ASP 0.065 0.020 3 0 "[ . ]"
2 68 LEU 0.191 0.057 4 0 "[ . ]"
2 69 LYS 0.136 0.059 4 0 "[ . ]"
2 70 ARG 0.000 0.000 . 0 "[ . ]"
2 71 GLN 0.020 0.020 3 0 "[ . ]"
2 72 ASN 0.085 0.053 4 0 "[ . ]"
2 73 ALA 0.307 0.073 4 0 "[ . ]"
2 74 LEU 0.112 0.050 4 0 "[ . ]"
2 75 LEU 0.000 0.000 . 0 "[ . ]"
2 76 GLU 0.075 0.052 3 0 "[ . ]"
2 77 GLN 0.562 0.084 5 0 "[ . ]"
2 78 GLN 0.137 0.050 4 0 "[ . ]"
2 79 VAL 0.000 0.000 . 0 "[ . ]"
2 80 ARG 0.052 0.052 3 0 "[ . ]"
2 81 ALA 0.391 0.084 5 0 "[ . ]"
2 82 LEU 0.025 0.025 4 0 "[ . ]"
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 ILE O 1 23 PHE N 2.800 2.400 3.300 2.533 2.405 2.803 . 0 0 "[ . ]" 3
2 1 20 LYS O 1 24 HIS N 2.800 2.400 3.300 2.759 2.664 2.849 . 0 0 "[ . ]" 3
3 1 21 ASP O 1 25 SER N 2.800 2.400 3.300 3.321 3.129 3.428 0.128 1 0 "[ . ]" 3
4 1 22 SER O 1 26 LEU N 2.800 2.400 3.300 2.697 2.399 3.258 0.001 2 0 "[ . ]" 3
5 1 23 PHE O 1 27 ARG N 2.800 2.400 3.300 2.551 2.431 2.892 . 0 0 "[ . ]" 3
6 1 24 HIS O 1 28 ASP N 2.800 2.400 3.300 3.235 2.999 3.380 0.080 1 0 "[ . ]" 3
7 1 25 SER O 1 29 SER N 2.800 2.400 3.300 3.314 3.201 3.390 0.090 4 0 "[ . ]" 3
8 1 26 LEU O 1 30 VAL N 2.800 2.400 3.300 3.391 3.318 3.500 0.200 6 0 "[ . ]" 3
9 1 42 GLN O 1 46 LYS N 2.800 2.400 3.300 3.497 3.323 3.658 0.358 5 0 "[ . ]" 3
10 1 43 ILE O 1 47 ALA N 2.800 2.400 3.300 2.497 2.307 3.105 0.093 2 0 "[ . ]" 3
11 1 44 LEU O 1 48 THR N 2.800 2.400 3.300 2.902 2.692 3.376 0.076 2 0 "[ . ]" 3
12 1 45 ASP O 1 49 GLU N 2.800 2.400 3.300 3.369 3.321 3.500 0.200 5 0 "[ . ]" 3
13 1 46 LYS O 1 50 TYR N 2.800 2.400 3.300 2.771 2.651 2.921 . 0 0 "[ . ]" 3
14 1 47 ALA O 1 51 ILE N 2.800 2.400 3.300 3.091 2.781 3.360 0.060 2 0 "[ . ]" 3
15 1 48 THR O 1 52 GLN N 2.800 2.400 3.300 3.206 3.026 3.309 0.009 5 0 "[ . ]" 3
16 1 49 GLU O 1 53 TYR N 2.800 2.400 3.300 3.012 2.599 3.343 0.043 4 0 "[ . ]" 3
17 1 50 TYR O 1 54 MET N 2.800 2.400 3.300 2.680 2.501 2.887 . 0 0 "[ . ]" 3
18 1 51 ILE O 1 55 ARG N 2.800 2.400 3.300 2.984 2.492 3.313 0.013 5 0 "[ . ]" 3
19 1 52 GLN O 1 56 ARG N 2.800 2.400 3.300 3.038 2.891 3.299 . 0 0 "[ . ]" 3
20 1 53 TYR O 1 57 LYS N 2.800 2.400 3.300 3.050 2.901 3.191 . 0 0 "[ . ]" 3
21 1 54 MET O 1 58 VAL N 2.800 2.400 3.300 2.775 2.530 3.240 . 0 0 "[ . ]" 3
22 1 55 ARG O 1 59 HIS N 2.800 2.400 3.300 3.156 3.066 3.229 . 0 0 "[ . ]" 3
23 1 56 ARG O 1 60 THR N 2.800 2.400 3.300 3.234 3.152 3.307 0.007 4 0 "[ . ]" 3
24 1 57 LYS O 1 61 LEU N 2.800 2.400 3.300 2.646 2.483 3.025 . 0 0 "[ . ]" 3
25 1 58 VAL O 1 62 GLN N 2.800 2.400 3.300 2.860 2.693 3.093 . 0 0 "[ . ]" 3
26 1 59 HIS O 1 63 GLN N 2.800 2.400 3.300 3.164 3.019 3.291 . 0 0 "[ . ]" 3
27 1 60 THR O 1 64 ASP N 2.800 2.400 3.300 3.270 3.180 3.319 0.019 4 0 "[ . ]" 3
28 1 61 LEU O 1 65 ILE N 2.800 2.400 3.300 3.124 2.955 3.316 0.016 6 0 "[ . ]" 3
29 1 62 GLN O 1 66 ASP N 2.800 2.400 3.300 2.927 2.769 2.994 . 0 0 "[ . ]" 3
30 1 63 GLN O 1 67 ASP N 2.800 2.400 3.300 3.279 3.161 3.318 0.018 5 0 "[ . ]" 3
31 1 64 ASP O 1 68 LEU N 2.800 2.400 3.300 3.259 2.984 3.357 0.057 4 0 "[ . ]" 3
32 1 65 ILE O 1 69 LYS N 2.800 2.400 3.300 2.813 2.609 3.177 . 0 0 "[ . ]" 3
33 1 66 ASP O 1 70 ARG N 2.800 2.400 3.300 3.142 2.957 3.251 . 0 0 "[ . ]" 3
34 1 67 ASP O 1 71 GLN N 2.800 2.400 3.300 3.173 3.025 3.319 0.019 3 0 "[ . ]" 3
35 1 68 LEU O 1 72 ASN N 2.800 2.400 3.300 3.303 3.268 3.358 0.058 4 0 "[ . ]" 3
36 1 69 LYS O 1 73 ALA N 2.800 2.400 3.300 3.292 3.200 3.355 0.055 4 0 "[ . ]" 3
37 1 70 ARG O 1 74 LEU N 2.800 2.400 3.300 3.030 2.835 3.170 . 0 0 "[ . ]" 3
38 1 71 GLN O 1 75 LEU N 2.800 2.400 3.300 2.747 2.523 3.130 . 0 0 "[ . ]" 3
39 1 72 ASN O 1 76 GLU N 2.800 2.400 3.300 2.990 2.773 3.319 0.019 3 0 "[ . ]" 3
40 1 73 ALA O 1 77 GLN N 2.800 2.400 3.300 3.314 3.215 3.373 0.073 4 0 "[ . ]" 3
41 1 74 LEU O 1 78 GLN N 2.800 2.400 3.300 3.279 3.103 3.349 0.049 4 0 "[ . ]" 3
42 1 75 LEU O 1 79 VAL N 2.800 2.400 3.300 2.899 2.557 3.066 . 0 0 "[ . ]" 3
43 1 76 GLU O 1 80 ARG N 2.800 2.400 3.300 2.988 2.755 3.351 0.051 3 0 "[ . ]" 3
44 1 77 GLN O 1 81 ALA N 2.800 2.400 3.300 3.365 3.347 3.381 0.081 5 0 "[ . ]" 3
45 1 78 GLN O 1 82 LEU N 2.800 2.400 3.300 3.150 2.856 3.326 0.026 4 0 "[ . ]" 3
46 2 19 ILE O 2 23 PHE N 2.800 2.400 3.300 2.533 2.404 2.804 . 0 0 "[ . ]" 3
47 2 20 LYS O 2 24 HIS N 2.800 2.400 3.300 2.758 2.665 2.846 . 0 0 "[ . ]" 3
48 2 21 ASP O 2 25 SER N 2.800 2.400 3.300 3.321 3.129 3.425 0.125 1 0 "[ . ]" 3
49 2 22 SER O 2 26 LEU N 2.800 2.400 3.300 2.696 2.399 3.259 0.001 2 0 "[ . ]" 3
50 2 23 PHE O 2 27 ARG N 2.800 2.400 3.300 2.552 2.431 2.895 . 0 0 "[ . ]" 3
51 2 24 HIS O 2 28 ASP N 2.800 2.400 3.300 3.234 2.996 3.378 0.078 1 0 "[ . ]" 3
52 2 25 SER O 2 29 SER N 2.800 2.400 3.300 3.314 3.198 3.388 0.088 4 0 "[ . ]" 3
53 2 26 LEU O 2 30 VAL N 2.800 2.400 3.300 3.387 3.315 3.506 0.206 6 0 "[ . ]" 3
54 2 42 GLN O 2 46 LYS N 2.800 2.400 3.300 3.497 3.322 3.658 0.358 5 0 "[ . ]" 3
55 2 43 ILE O 2 47 ALA N 2.800 2.400 3.300 2.504 2.317 3.116 0.083 2 0 "[ . ]" 3
56 2 44 LEU O 2 48 THR N 2.800 2.400 3.300 2.904 2.697 3.377 0.077 2 0 "[ . ]" 3
57 2 45 ASP O 2 49 GLU N 2.800 2.400 3.300 3.369 3.322 3.498 0.198 5 0 "[ . ]" 3
58 2 46 LYS O 2 50 TYR N 2.800 2.400 3.300 2.769 2.646 2.915 . 0 0 "[ . ]" 3
59 2 47 ALA O 2 51 ILE N 2.800 2.400 3.300 3.086 2.779 3.349 0.049 2 0 "[ . ]" 3
60 2 48 THR O 2 52 GLN N 2.800 2.400 3.300 3.206 3.030 3.310 0.010 5 0 "[ . ]" 3
61 2 49 GLU O 2 53 TYR N 2.800 2.400 3.300 3.012 2.599 3.343 0.043 4 0 "[ . ]" 3
62 2 50 TYR O 2 54 MET N 2.800 2.400 3.300 2.681 2.503 2.888 . 0 0 "[ . ]" 3
63 2 51 ILE O 2 55 ARG N 2.800 2.400 3.300 2.984 2.492 3.310 0.010 1 0 "[ . ]" 3
64 2 52 GLN O 2 56 ARG N 2.800 2.400 3.300 3.038 2.891 3.300 . 0 0 "[ . ]" 3
65 2 53 TYR O 2 57 LYS N 2.800 2.400 3.300 3.049 2.902 3.189 . 0 0 "[ . ]" 3
66 2 54 MET O 2 58 VAL N 2.800 2.400 3.300 2.775 2.531 3.240 . 0 0 "[ . ]" 3
67 2 55 ARG O 2 59 HIS N 2.800 2.400 3.300 3.156 3.064 3.228 . 0 0 "[ . ]" 3
68 2 56 ARG O 2 60 THR N 2.800 2.400 3.300 3.233 3.152 3.308 0.008 4 0 "[ . ]" 3
69 2 57 LYS O 2 61 LEU N 2.800 2.400 3.300 2.646 2.483 3.022 . 0 0 "[ . ]" 3
70 2 58 VAL O 2 62 GLN N 2.800 2.400 3.300 2.859 2.693 3.091 . 0 0 "[ . ]" 3
71 2 59 HIS O 2 63 GLN N 2.800 2.400 3.300 3.163 3.019 3.291 . 0 0 "[ . ]" 3
72 2 60 THR O 2 64 ASP N 2.800 2.400 3.300 3.270 3.180 3.319 0.019 4 0 "[ . ]" 3
73 2 61 LEU O 2 65 ILE N 2.800 2.400 3.300 3.125 2.955 3.315 0.015 6 0 "[ . ]" 3
74 2 62 GLN O 2 66 ASP N 2.800 2.400 3.300 2.928 2.771 2.997 . 0 0 "[ . ]" 3
75 2 63 GLN O 2 67 ASP N 2.800 2.400 3.300 3.280 3.162 3.318 0.018 1 0 "[ . ]" 3
76 2 64 ASP O 2 68 LEU N 2.800 2.400 3.300 3.259 2.980 3.357 0.057 4 0 "[ . ]" 3
77 2 65 ILE O 2 69 LYS N 2.800 2.400 3.300 2.813 2.608 3.180 . 0 0 "[ . ]" 3
78 2 66 ASP O 2 70 ARG N 2.800 2.400 3.300 3.141 2.958 3.251 . 0 0 "[ . ]" 3
79 2 67 ASP O 2 71 GLN N 2.800 2.400 3.300 3.173 3.025 3.320 0.020 3 0 "[ . ]" 3
80 2 68 LEU O 2 72 ASN N 2.800 2.400 3.300 3.297 3.261 3.353 0.053 4 0 "[ . ]" 3
81 2 69 LYS O 2 73 ALA N 2.800 2.400 3.300 3.292 3.199 3.359 0.059 4 0 "[ . ]" 3
82 2 70 ARG O 2 74 LEU N 2.800 2.400 3.300 3.029 2.835 3.167 . 0 0 "[ . ]" 3
83 2 71 GLN O 2 75 LEU N 2.800 2.400 3.300 2.747 2.525 3.132 . 0 0 "[ . ]" 3
84 2 72 ASN O 2 76 GLU N 2.800 2.400 3.300 2.990 2.770 3.324 0.024 3 0 "[ . ]" 3
85 2 73 ALA O 2 77 GLN N 2.800 2.400 3.300 3.314 3.214 3.373 0.073 4 0 "[ . ]" 3
86 2 74 LEU O 2 78 GLN N 2.800 2.400 3.300 3.278 3.102 3.350 0.050 4 0 "[ . ]" 3
87 2 75 LEU O 2 79 VAL N 2.800 2.400 3.300 2.899 2.557 3.066 . 0 0 "[ . ]" 3
88 2 76 GLU O 2 80 ARG N 2.800 2.400 3.300 2.988 2.752 3.352 0.052 3 0 "[ . ]" 3
89 2 77 GLN O 2 81 ALA N 2.800 2.400 3.300 3.365 3.346 3.384 0.084 5 0 "[ . ]" 3
90 2 78 GLN O 2 82 LEU N 2.800 2.400 3.300 3.151 2.856 3.325 0.025 4 0 "[ . ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 4.928
_Distance_constraint_stats_list.Viol_max 0.120
_Distance_constraint_stats_list.Viol_rms 0.0422
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0342
_Distance_constraint_stats_list.Viol_average_violations_only 0.0587
_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 17 ASP 0.201 0.120 1 0 "[ . ]"
1 18 HIS 0.209 0.089 6 0 "[ . ]"
1 21 ASP 0.201 0.120 1 0 "[ . ]"
1 22 SER 0.209 0.089 6 0 "[ . ]"
2 17 ASP 0.203 0.120 1 0 "[ . ]"
2 18 HIS 0.208 0.088 6 0 "[ . ]"
2 21 ASP 0.203 0.120 1 0 "[ . ]"
2 22 SER 0.208 0.088 6 0 "[ . ]"
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 17 ASP O 1 21 ASP N 2.800 2.400 3.300 3.173 2.553 3.420 0.120 1 0 "[ . ]" 4
2 1 18 HIS O 1 22 SER N 2.800 2.400 3.300 3.205 2.744 3.389 0.089 6 0 "[ . ]" 4
3 2 17 ASP O 2 21 ASP N 2.800 2.400 3.300 3.173 2.553 3.420 0.120 1 0 "[ . ]" 4
4 2 18 HIS O 2 22 SER N 2.800 2.400 3.300 3.204 2.741 3.388 0.088 6 0 "[ . ]" 4
stop_
save_
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