NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583333 |
2mvw   |
25288 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvw
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 1298
_Distance_constraint_stats_list.Viol_count 531
_Distance_constraint_stats_list.Viol_total 16723.014
_Distance_constraint_stats_list.Viol_max 6.491
_Distance_constraint_stats_list.Viol_rms 0.3004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0322
_Distance_constraint_stats_list.Viol_average_violations_only 1.5747
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 ARG 0.363 0.363 16 0 "[ . 1 . 2]"
1 4 GLN 34.999 2.584 16 18 [***-*****1****.+****]
1 5 ILE 31.142 2.584 16 18 [-********1****.+****]
1 6 VAL 414.328 6.491 18 20 [-****************+**]
1 7 ASP 40.656 4.556 18 16 "[*** **** *** ** *+**]"
1 8 ALA 284.450 5.322 12 20 [********-**+********]
1 9 GLN 427.365 6.491 18 20 [-****************+**]
1 10 ALA 5.707 0.906 3 7 "[ +*. *1* * . *- 2]"
1 11 VAL 183.599 5.322 12 19 "[*****-**** +********]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLN 23.155 2.249 20 13 "[* *** -* 1* ***** +]"
1 40 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 4 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 6 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 7 ASP 73.474 2.460 4 20 [***+************-***]
2 8 ALA 11.043 0.682 18 11 "[ *** *1 ***.*-+ *]"
2 9 GLN 84.999 2.460 4 20 [***+**********-*****]
2 10 ALA 4.259 0.744 17 3 "[ . * 1 . +- 2]"
2 11 VAL 17.140 1.020 18 14 "[*** ** *** *-* +**]"
2 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 19 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
2 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 24 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 25 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 31 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 32 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 33 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 34 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 35 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 36 GLU 23.155 2.249 20 13 "[* *** -* 1* ***** +]"
2 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 38 HIS 2.450 0.441 7 0 "[ . 1 . 2]"
2 39 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 40 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
2 41 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 42 LEU 2.941 0.441 7 0 "[ . 1 . 2]"
2 43 LYS 0.421 0.046 18 0 "[ . 1 . 2]"
2 44 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 45 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 46 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 47 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 48 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 49 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 50 ALA 0.193 0.069 19 0 "[ . 1 . 2]"
2 51 GLU 0.193 0.069 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 11 VAL QG 2 17 GLU HB3 3.630 . 3.830 3.318 3.103 3.452 . 0 0 "[ . 1 . 2]" 1
2 1 11 VAL QG 1 17 GLU HB3 3.630 . 3.830 3.380 3.252 3.448 . 0 0 "[ . 1 . 2]" 1
3 2 13 THR MG 2 28 GLN QG 4.210 . 4.410 3.692 2.890 4.169 . 0 0 "[ . 1 . 2]" 1
4 1 13 THR MG 1 28 GLN QG 4.210 . 4.410 3.519 2.689 4.215 . 0 0 "[ . 1 . 2]" 1
5 2 13 THR MG 2 29 LEU HB2 4.640 . 4.840 4.160 3.907 4.448 . 0 0 "[ . 1 . 2]" 1
6 1 13 THR MG 1 29 LEU HB2 4.640 . 4.840 4.227 3.720 4.657 . 0 0 "[ . 1 . 2]" 1
7 2 31 CYS QB 2 32 ALA MB 4.060 . 4.260 3.799 3.616 3.966 . 0 0 "[ . 1 . 2]" 1
8 1 31 CYS HB2 1 32 ALA MB 4.060 . 4.260 3.851 3.667 4.022 . 0 0 "[ . 1 . 2]" 1
9 2 13 THR HB 2 28 GLN QB 4.720 . 4.920 3.563 2.674 4.275 . 0 0 "[ . 1 . 2]" 1
10 1 13 THR HB 1 28 GLN QB 4.720 . 4.920 3.430 2.760 4.505 . 0 0 "[ . 1 . 2]" 1
11 2 15 CYS HB2 2 31 CYS HA 5.490 . 5.690 5.204 4.998 5.473 . 0 0 "[ . 1 . 2]" 1
12 1 15 CYS HB2 1 31 CYS HA 5.490 . 5.690 5.346 5.086 5.438 . 0 0 "[ . 1 . 2]" 1
13 2 21 PHE HA 2 49 LEU HG 5.190 . 5.390 3.981 2.294 5.180 . 0 0 "[ . 1 . 2]" 1
14 1 21 PHE HA 1 49 LEU HG 5.190 . 5.390 3.886 2.245 5.161 . 0 0 "[ . 1 . 2]" 1
15 2 21 PHE H 2 31 CYS HA 5.020 . 5.220 4.529 4.014 4.941 . 0 0 "[ . 1 . 2]" 1
16 1 21 PHE H 1 31 CYS HA 5.020 . 5.220 4.594 4.340 4.885 . 0 0 "[ . 1 . 2]" 1
17 2 42 LEU HG 2 43 LYS H 5.000 . 5.200 2.972 2.862 3.074 . 0 0 "[ . 1 . 2]" 1
18 1 42 LEU HG 1 43 LYS H 5.000 . 5.200 4.592 4.235 4.838 . 0 0 "[ . 1 . 2]" 1
19 2 41 PHE H 2 42 LEU HG 4.630 . 4.830 4.155 3.973 4.374 . 0 0 "[ . 1 . 2]" 1
20 1 41 PHE H 1 42 LEU HG 4.630 . 4.830 3.909 3.580 4.454 . 0 0 "[ . 1 . 2]" 1
21 2 30 LEU HG 2 35 PHE QB 5.500 . 5.700 5.117 4.732 5.509 . 0 0 "[ . 1 . 2]" 1
22 1 30 LEU HG 1 35 PHE QB 5.500 . 5.700 5.364 5.159 5.533 . 0 0 "[ . 1 . 2]" 1
23 2 49 LEU MD1 2 50 ALA H 5.500 . 5.700 4.516 4.051 5.341 . 0 0 "[ . 1 . 2]" 1
24 1 49 LEU MD1 1 50 ALA H 5.500 . 5.700 4.614 4.063 5.394 . 0 0 "[ . 1 . 2]" 1
25 2 49 LEU H 2 49 LEU MD1 4.420 . 4.620 2.732 1.919 3.664 . 0 0 "[ . 1 . 2]" 1
26 1 49 LEU H 1 49 LEU MD1 4.420 . 4.620 2.861 1.957 3.636 . 0 0 "[ . 1 . 2]" 1
27 2 21 PHE HA 2 49 LEU MD1 4.780 . 4.980 2.834 1.908 4.301 . 0 0 "[ . 1 . 2]" 1
28 1 21 PHE HA 1 49 LEU MD1 4.780 . 4.980 2.789 1.929 3.820 . 0 0 "[ . 1 . 2]" 1
29 2 49 LEU HA 2 49 LEU MD1 4.270 . 4.470 2.854 1.918 3.878 . 0 0 "[ . 1 . 2]" 1
30 1 49 LEU HA 1 49 LEU MD1 4.270 . 4.470 2.877 1.896 3.840 . 0 0 "[ . 1 . 2]" 1
31 2 49 LEU MD2 2 50 ALA H 5.500 . 5.700 4.817 4.617 5.008 . 0 0 "[ . 1 . 2]" 1
32 1 49 LEU MD2 1 50 ALA H 5.500 . 5.700 4.808 4.557 5.052 . 0 0 "[ . 1 . 2]" 1
33 2 11 VAL QG 2 12 CYS H . . 3.730 3.285 3.273 3.300 . 0 0 "[ . 1 . 2]" 1
34 1 11 VAL QG 1 12 CYS H . . 3.730 3.288 3.277 3.308 . 0 0 "[ . 1 . 2]" 1
35 2 10 ALA H 2 11 VAL QG 4.330 . 4.530 2.571 2.209 3.409 . 0 0 "[ . 1 . 2]" 1
36 1 10 ALA H 1 11 VAL QG 4.330 . 4.530 2.809 2.342 3.443 . 0 0 "[ . 1 . 2]" 1
37 1 9 GLN H 1 11 VAL QG 4.770 . 4.970 4.797 3.173 5.436 0.466 14 0 "[ . 1 . 2]" 1
38 2 11 VAL HA 2 11 VAL QG . . 3.040 2.167 2.115 2.239 . 0 0 "[ . 1 . 2]" 1
39 1 11 VAL HA 1 11 VAL QG . . 3.040 2.155 2.068 2.230 . 0 0 "[ . 1 . 2]" 1
40 2 11 VAL QG 2 17 GLU HA . . 3.690 2.016 1.884 2.124 . 0 0 "[ . 1 . 2]" 1
41 1 11 VAL QG 1 17 GLU HA . . 3.690 2.074 1.964 2.146 . 0 0 "[ . 1 . 2]" 1
42 2 10 ALA HA 2 11 VAL QG 4.510 . 4.630 3.703 3.404 3.830 . 0 0 "[ . 1 . 2]" 1
43 1 10 ALA HA 1 11 VAL QG 4.510 . 4.630 3.639 3.465 3.790 . 0 0 "[ . 1 . 2]" 1
44 2 11 VAL QG 2 16 LYS QE 4.600 . 4.800 3.336 3.024 3.945 . 0 0 "[ . 1 . 2]" 1
45 1 11 VAL QG 1 16 LYS QE 4.600 . 4.800 3.360 3.086 3.874 . 0 0 "[ . 1 . 2]" 1
46 2 5 ILE HA 2 5 ILE MD 4.530 . 4.730 3.266 1.928 4.139 . 0 0 "[ . 1 . 2]" 1
47 2 11 VAL H 2 11 VAL QG . . 2.770 2.050 1.919 2.193 . 0 0 "[ . 1 . 2]" 1
48 1 11 VAL H 1 11 VAL QG . . 2.770 2.060 1.913 2.202 . 0 0 "[ . 1 . 2]" 1
49 2 29 LEU MD1 2 30 LEU H 5.500 . 5.700 4.963 4.718 5.129 . 0 0 "[ . 1 . 2]" 1
50 1 29 LEU MD1 1 30 LEU H 5.500 . 5.700 5.025 4.867 5.140 . 0 0 "[ . 1 . 2]" 1
51 2 29 LEU MD2 2 30 LEU H 5.500 . 5.700 3.840 3.315 4.399 . 0 0 "[ . 1 . 2]" 1
52 1 29 LEU MD2 1 30 LEU H 5.500 . 5.700 3.972 3.537 4.343 . 0 0 "[ . 1 . 2]" 1
53 2 11 VAL H 2 29 LEU HG 4.870 . 5.070 4.705 4.465 4.880 . 0 0 "[ . 1 . 2]" 1
54 1 11 VAL H 1 29 LEU HG 4.870 . 5.070 4.756 4.572 4.880 . 0 0 "[ . 1 . 2]" 1
55 2 22 TRP HB3 2 29 LEU MD1 5.500 . 5.700 4.956 4.273 5.502 . 0 0 "[ . 1 . 2]" 1
56 1 22 TRP HB3 1 29 LEU MD1 5.500 . 5.700 4.808 4.192 5.296 . 0 0 "[ . 1 . 2]" 1
57 2 22 TRP HB3 2 29 LEU MD2 5.500 . 5.700 2.980 2.474 3.922 . 0 0 "[ . 1 . 2]" 1
58 1 22 TRP HB3 1 29 LEU MD2 5.500 . 5.700 2.995 2.192 4.252 . 0 0 "[ . 1 . 2]" 1
59 2 19 ALA MB 2 31 CYS HA 3.680 . 3.880 1.990 1.888 2.216 . 0 0 "[ . 1 . 2]" 1
60 1 19 ALA MB 1 31 CYS HA 3.680 . 3.880 2.012 1.880 2.277 . 0 0 "[ . 1 . 2]" 1
61 2 19 ALA MB 2 20 ASP HA 4.740 . 4.940 3.991 3.811 4.136 . 0 0 "[ . 1 . 2]" 1
62 1 19 ALA MB 1 20 ASP HA 4.740 . 4.940 4.060 3.920 4.125 . 0 0 "[ . 1 . 2]" 1
63 2 19 ALA MB 2 31 CYS QB . . 4.360 2.669 2.292 3.003 . 0 0 "[ . 1 . 2]" 1
64 1 19 ALA MB 1 31 CYS HB2 4.530 . 4.730 3.389 3.245 3.566 . 0 0 "[ . 1 . 2]" 1
65 2 12 CYS HB3 2 19 ALA MB 4.280 . 4.480 3.194 3.100 3.292 . 0 0 "[ . 1 . 2]" 1
66 1 12 CYS HB3 1 19 ALA MB 4.280 . 4.480 3.180 3.029 3.301 . 0 0 "[ . 1 . 2]" 1
67 2 12 CYS HB2 2 19 ALA MB 4.210 . 4.410 1.902 1.864 1.949 . 0 0 "[ . 1 . 2]" 1
68 1 12 CYS HB2 1 19 ALA MB 4.210 . 4.410 1.888 1.856 1.924 . 0 0 "[ . 1 . 2]" 1
69 2 19 ALA MB 2 30 LEU HB3 5.070 . 5.270 4.883 4.746 5.072 . 0 0 "[ . 1 . 2]" 1
70 1 19 ALA MB 1 30 LEU HB3 5.070 . 5.270 4.875 4.764 4.984 . 0 0 "[ . 1 . 2]" 1
71 2 29 LEU HB3 2 30 LEU H 4.720 . 4.920 2.932 2.677 3.212 . 0 0 "[ . 1 . 2]" 1
72 1 29 LEU HB3 1 30 LEU H 4.720 . 4.920 2.946 2.696 3.210 . 0 0 "[ . 1 . 2]" 1
73 2 49 LEU H 2 49 LEU HG 4.470 . 4.670 3.308 2.146 4.227 . 0 0 "[ . 1 . 2]" 1
74 1 49 LEU H 1 49 LEU HG 4.470 . 4.670 3.309 2.122 4.279 . 0 0 "[ . 1 . 2]" 1
75 2 43 LYS HA 2 43 LYS HG2 4.000 . 4.200 2.621 2.174 3.651 . 0 0 "[ . 1 . 2]" 1
76 1 43 LYS HA 1 43 LYS HG2 4.000 . 4.200 2.624 2.024 3.427 . 0 0 "[ . 1 . 2]" 1
77 2 16 LYS H 2 16 LYS HG3 4.530 . 4.730 4.230 4.220 4.269 . 0 0 "[ . 1 . 2]" 1
78 1 16 LYS H 1 16 LYS HG3 4.530 . 4.730 4.230 4.223 4.246 . 0 0 "[ . 1 . 2]" 1
79 2 16 LYS HG3 2 17 GLU HB3 3.820 . 4.020 2.508 2.295 2.697 . 0 0 "[ . 1 . 2]" 1
80 1 16 LYS HG3 1 17 GLU HB3 3.820 . 4.020 2.462 2.333 2.589 . 0 0 "[ . 1 . 2]" 1
81 2 11 VAL QG 2 16 LYS HG3 4.400 . 4.600 4.141 4.109 4.168 . 0 0 "[ . 1 . 2]" 1
82 1 11 VAL QG 1 16 LYS HG3 4.400 . 4.600 4.142 4.121 4.159 . 0 0 "[ . 1 . 2]" 1
83 2 10 ALA MB 2 11 VAL H 3.820 . 4.020 3.705 3.639 3.737 . 0 0 "[ . 1 . 2]" 1
84 1 10 ALA MB 1 11 VAL H 3.820 . 4.020 3.718 3.662 3.738 . 0 0 "[ . 1 . 2]" 1
85 2 10 ALA MB 2 11 VAL HA 4.940 . 5.140 4.232 4.087 4.319 . 0 0 "[ . 1 . 2]" 1
86 1 10 ALA MB 1 11 VAL HA 4.940 . 5.140 4.193 4.117 4.274 . 0 0 "[ . 1 . 2]" 1
87 2 50 ALA MB 2 51 GLU HA 4.960 . 5.160 4.221 3.851 4.684 . 0 0 "[ . 1 . 2]" 1
88 1 50 ALA MB 1 51 GLU HA 5.300 . 5.500 4.228 3.788 4.540 . 0 0 "[ . 1 . 2]" 1
89 2 49 LEU HB2 2 50 ALA H 4.610 . 4.810 3.184 2.901 3.874 . 0 0 "[ . 1 . 2]" 1
90 1 49 LEU HB2 1 50 ALA H 4.610 . 4.810 3.268 2.983 3.833 . 0 0 "[ . 1 . 2]" 1
91 2 16 LYS H 2 16 LYS HG2 4.930 . 5.130 4.913 4.889 4.934 . 0 0 "[ . 1 . 2]" 1
92 1 16 LYS H 1 16 LYS HG2 4.930 . 5.130 4.909 4.877 4.931 . 0 0 "[ . 1 . 2]" 1
93 2 16 LYS HG2 2 17 GLU HB3 4.620 . 4.820 4.124 3.953 4.298 . 0 0 "[ . 1 . 2]" 1
94 1 16 LYS HG2 1 17 GLU HB3 4.620 . 4.820 4.090 3.966 4.215 . 0 0 "[ . 1 . 2]" 1
95 2 27 GLU HB2 2 28 GLN QB 5.310 . 5.510 4.569 4.000 5.099 . 0 0 "[ . 1 . 2]" 1
96 1 27 GLU HB2 1 28 GLN QB 5.310 . 5.510 4.609 3.981 5.098 . 0 0 "[ . 1 . 2]" 1
97 2 28 GLN QB 2 29 LEU HB2 5.500 . 5.700 4.735 4.508 4.999 . 0 0 "[ . 1 . 2]" 1
98 1 28 GLN QB 1 29 LEU HB2 5.500 . 5.700 4.764 4.453 5.029 . 0 0 "[ . 1 . 2]" 1
99 2 13 THR MG 2 28 GLN QB 4.510 . 4.710 3.136 2.473 3.950 . 0 0 "[ . 1 . 2]" 1
100 1 13 THR MG 1 28 GLN QB 4.510 . 4.710 3.136 2.476 4.451 . 0 0 "[ . 1 . 2]" 1
101 2 49 LEU HB3 2 50 ALA H 4.460 . 4.660 3.728 3.283 4.389 . 0 0 "[ . 1 . 2]" 1
102 1 49 LEU HB3 1 50 ALA H 4.460 . 4.660 3.739 3.310 4.429 . 0 0 "[ . 1 . 2]" 1
103 2 49 LEU H 2 49 LEU HB3 3.760 . 3.960 3.441 3.305 3.563 . 0 0 "[ . 1 . 2]" 1
104 1 49 LEU H 1 49 LEU HB3 3.760 . 3.960 3.419 3.193 3.579 . 0 0 "[ . 1 . 2]" 1
105 2 33 LYS H 2 33 LYS HG3 4.610 . 4.810 4.176 3.709 4.412 . 0 0 "[ . 1 . 2]" 1
106 1 33 LYS H 1 33 LYS HG3 4.610 . 4.810 4.193 3.879 4.457 . 0 0 "[ . 1 . 2]" 1
107 2 34 CYS HA 2 37 ALA MB 3.420 . 3.620 2.595 2.281 3.099 . 0 0 "[ . 1 . 2]" 1
108 1 34 CYS HA 1 37 ALA MB 3.420 . 3.620 2.660 2.394 2.926 . 0 0 "[ . 1 . 2]" 1
109 2 36 GLU HA 2 37 ALA MB 5.040 . 5.240 4.962 4.946 4.980 . 0 0 "[ . 1 . 2]" 1
110 1 36 GLU HA 1 37 ALA MB 5.040 . 5.240 4.967 4.929 4.988 . 0 0 "[ . 1 . 2]" 1
111 2 37 ALA MB 2 38 HIS HB2 4.120 . 4.320 3.838 3.668 3.968 . 0 0 "[ . 1 . 2]" 1
112 2 37 ALA MB 2 38 HIS HB3 5.230 . 5.430 4.893 4.682 5.120 . 0 0 "[ . 1 . 2]" 1
113 2 13 THR MG 2 28 GLN HA 5.270 . 5.470 4.798 4.240 5.274 . 0 0 "[ . 1 . 2]" 1
114 1 13 THR MG 1 28 GLN HA 5.270 . 5.470 4.476 3.763 4.848 . 0 0 "[ . 1 . 2]" 1
115 2 13 THR HA 2 13 THR MG 3.340 . 3.540 3.146 2.355 3.202 . 0 0 "[ . 1 . 2]" 1
116 1 13 THR HA 1 13 THR MG 3.340 . 3.540 3.021 2.218 3.202 . 0 0 "[ . 1 . 2]" 1
117 2 33 LYS H 2 33 LYS HG2 4.610 . 4.810 4.033 3.225 4.555 . 0 0 "[ . 1 . 2]" 1
118 1 33 LYS H 1 33 LYS HG2 4.610 . 4.810 4.048 3.387 4.545 . 0 0 "[ . 1 . 2]" 1
119 2 33 LYS HA 2 33 LYS HG2 3.930 . 4.130 2.482 1.934 3.763 . 0 0 "[ . 1 . 2]" 1
120 1 33 LYS HA 1 33 LYS HG2 3.930 . 4.130 2.435 1.960 3.859 . 0 0 "[ . 1 . 2]" 1
121 1 32 ALA MB 2 31 CYS HA 5.150 . 5.350 4.508 4.136 4.768 . 0 0 "[ . 1 . 2]" 1
122 1 31 CYS HA 2 32 ALA MB 5.150 . 5.350 4.572 4.335 4.822 . 0 0 "[ . 1 . 2]" 1
123 1 32 ALA MB 2 19 ALA MB 4.770 . 4.970 4.586 4.256 4.775 . 0 0 "[ . 1 . 2]" 1
124 1 19 ALA MB 2 32 ALA MB 4.770 . 4.970 4.663 4.363 4.815 . 0 0 "[ . 1 . 2]" 1
125 2 33 LYS H 2 33 LYS QD 4.830 . 5.030 4.532 3.955 4.818 . 0 0 "[ . 1 . 2]" 1
126 1 33 LYS H 1 33 LYS QD 4.830 . 5.030 4.505 4.107 4.754 . 0 0 "[ . 1 . 2]" 1
127 2 33 LYS HB2 2 33 LYS QD 3.450 . 3.650 2.955 2.056 3.337 . 0 0 "[ . 1 . 2]" 1
128 1 33 LYS HB2 1 33 LYS QD 3.450 . 3.650 3.076 2.043 3.438 . 0 0 "[ . 1 . 2]" 1
129 2 11 VAL QG 2 16 LYS HD2 3.990 . 4.190 2.934 2.801 3.014 . 0 0 "[ . 1 . 2]" 1
130 1 11 VAL QG 1 16 LYS HD2 3.990 . 4.190 2.918 2.856 3.027 . 0 0 "[ . 1 . 2]" 1
131 2 33 LYS HA 2 33 LYS QD 3.800 . 4.000 3.314 1.959 3.808 . 0 0 "[ . 1 . 2]" 1
132 1 33 LYS HA 1 33 LYS QD 3.800 . 4.000 3.122 1.937 3.832 . 0 0 "[ . 1 . 2]" 1
133 2 30 LEU HB3 2 35 PHE QB 4.570 . 4.770 2.849 2.397 3.481 . 0 0 "[ . 1 . 2]" 1
134 1 30 LEU HB3 1 35 PHE QB 4.570 . 4.770 3.107 2.876 3.446 . 0 0 "[ . 1 . 2]" 1
135 2 11 VAL HB 2 16 LYS H 4.550 . 4.750 4.307 4.204 4.401 . 0 0 "[ . 1 . 2]" 1
136 1 11 VAL HB 1 16 LYS H 4.550 . 4.750 4.350 4.261 4.418 . 0 0 "[ . 1 . 2]" 1
137 2 11 VAL HB 2 17 GLU HA 3.850 . 4.050 2.112 1.994 2.214 . 0 0 "[ . 1 . 2]" 1
138 1 11 VAL HB 1 17 GLU HA 3.850 . 4.050 2.110 1.996 2.224 . 0 0 "[ . 1 . 2]" 1
139 2 11 VAL HB 2 16 LYS HA 3.330 . 3.530 3.164 3.071 3.244 . 0 0 "[ . 1 . 2]" 1
140 1 11 VAL HB 1 16 LYS HA 3.330 . 3.530 3.180 3.089 3.258 . 0 0 "[ . 1 . 2]" 1
141 2 11 VAL HB 2 12 CYS HB3 4.430 . 4.630 4.201 4.150 4.287 . 0 0 "[ . 1 . 2]" 1
142 1 11 VAL HB 1 12 CYS HB3 4.430 . 4.630 4.210 4.154 4.275 . 0 0 "[ . 1 . 2]" 1
143 2 11 VAL HB 2 17 GLU HB3 4.110 . 4.310 3.855 3.729 3.969 . 0 0 "[ . 1 . 2]" 1
144 1 11 VAL HB 1 17 GLU HB3 4.110 . 4.310 3.864 3.774 3.938 . 0 0 "[ . 1 . 2]" 1
145 1 8 ALA MB 1 11 VAL HB 4.740 . 4.940 9.410 4.305 10.262 5.322 12 19 "[*****-**** +********]" 1
146 2 11 VAL HB 2 16 LYS HG3 4.710 . 4.910 4.645 4.629 4.667 . 0 0 "[ . 1 . 2]" 1
147 1 11 VAL HB 1 16 LYS HG3 4.710 . 4.910 4.641 4.624 4.655 . 0 0 "[ . 1 . 2]" 1
148 2 11 VAL HB 2 19 ALA MB 4.270 . 4.470 3.591 3.435 3.713 . 0 0 "[ . 1 . 2]" 1
149 1 11 VAL HB 1 19 ALA MB 4.270 . 4.470 3.683 3.590 3.749 . 0 0 "[ . 1 . 2]" 1
150 2 48 PRO HB3 2 50 ALA H 4.180 . 4.380 4.062 3.922 4.212 . 0 0 "[ . 1 . 2]" 1
151 1 48 PRO HB3 1 50 ALA H 4.180 . 4.380 4.058 3.982 4.152 . 0 0 "[ . 1 . 2]" 1
152 2 48 PRO HB3 2 50 ALA MB 4.270 . 4.470 4.041 3.892 4.333 . 0 0 "[ . 1 . 2]" 1
153 1 48 PRO HB3 1 50 ALA MB 4.270 . 4.470 4.061 3.855 4.193 . 0 0 "[ . 1 . 2]" 1
154 2 25 GLU H 2 25 GLU HG2 4.480 . 4.680 3.812 2.318 4.386 . 0 0 "[ . 1 . 2]" 1
155 1 25 GLU H 1 25 GLU HG2 4.480 . 4.680 3.824 1.997 4.478 . 0 0 "[ . 1 . 2]" 1
156 2 14 ARG QB 2 15 CYS H 4.380 . 4.580 2.326 1.981 2.674 . 0 0 "[ . 1 . 2]" 1
157 1 14 ARG QB 1 15 CYS H 4.380 . 4.580 2.388 2.193 2.624 . 0 0 "[ . 1 . 2]" 1
158 2 4 GLN QB 2 5 ILE H 5.160 . 5.360 3.373 2.002 4.046 . 0 0 "[ . 1 . 2]" 1
159 1 4 GLN QB 1 5 ILE H 5.500 . 5.700 3.068 1.954 4.040 . 0 0 "[ . 1 . 2]" 1
160 2 33 LYS H 2 33 LYS HB3 3.500 . 3.700 2.788 2.032 3.337 . 0 0 "[ . 1 . 2]" 1
161 1 33 LYS H 1 33 LYS HB3 3.500 . 3.700 2.814 2.085 3.263 . 0 0 "[ . 1 . 2]" 1
162 2 33 LYS HB3 2 33 LYS QE 4.410 . 4.610 3.093 2.120 4.058 . 0 0 "[ . 1 . 2]" 1
163 1 33 LYS HB3 1 33 LYS QE 4.410 . 4.610 2.933 1.955 4.086 . 0 0 "[ . 1 . 2]" 1
164 2 33 LYS HB3 2 33 LYS QD 3.450 . 3.650 2.321 1.926 3.320 . 0 0 "[ . 1 . 2]" 1
165 1 33 LYS HB3 1 33 LYS QD 3.450 . 3.650 2.376 1.939 3.364 . 0 0 "[ . 1 . 2]" 1
166 2 25 GLU HA 2 25 GLU HG3 3.770 . 3.970 2.988 1.996 3.702 . 0 0 "[ . 1 . 2]" 1
167 1 25 GLU HA 1 25 GLU HG3 3.770 . 3.970 2.973 2.062 3.739 . 0 0 "[ . 1 . 2]" 1
168 2 17 GLU HB3 2 18 SER H 3.780 . 3.980 3.802 3.707 3.843 . 0 0 "[ . 1 . 2]" 1
169 1 17 GLU HB3 1 18 SER H 3.780 . 3.980 3.800 3.723 3.849 . 0 0 "[ . 1 . 2]" 1
170 2 15 CYS HB3 2 17 GLU HB3 5.500 . 5.700 5.418 5.173 5.517 . 0 0 "[ . 1 . 2]" 1
171 1 15 CYS HB3 1 17 GLU HB3 5.500 . 5.700 5.482 5.421 5.538 . 0 0 "[ . 1 . 2]" 1
172 2 48 PRO HB2 2 50 ALA H 4.680 . 4.880 2.468 2.256 2.692 . 0 0 "[ . 1 . 2]" 1
173 1 48 PRO HB2 1 50 ALA H 4.680 . 4.880 2.464 2.252 2.635 . 0 0 "[ . 1 . 2]" 1
174 2 27 GLU H 2 27 GLU QG 3.770 . 3.970 2.434 2.301 2.554 . 0 0 "[ . 1 . 2]" 1
175 1 27 GLU H 1 27 GLU QG 3.770 . 3.970 2.427 2.321 2.568 . 0 0 "[ . 1 . 2]" 1
176 2 27 GLU HA 2 27 GLU QG 3.690 . 3.890 2.474 2.313 2.741 . 0 0 "[ . 1 . 2]" 1
177 1 27 GLU HA 1 27 GLU QG 3.690 . 3.890 2.481 2.327 2.576 . 0 0 "[ . 1 . 2]" 1
178 2 48 PRO HB2 2 49 LEU HB2 5.210 . 5.410 4.840 4.590 5.101 . 0 0 "[ . 1 . 2]" 1
179 1 48 PRO HB2 1 49 LEU HB2 5.210 . 5.410 4.863 4.640 5.101 . 0 0 "[ . 1 . 2]" 1
180 2 21 PHE QB 2 35 PHE QD 4.110 . 4.310 3.204 2.872 3.605 . 0 0 "[ . 1 . 2]" 1
181 1 21 PHE QB 1 35 PHE QD 4.110 . 4.310 3.304 3.090 3.500 . 0 0 "[ . 1 . 2]" 1
182 2 21 PHE QB 2 30 LEU HB2 5.020 . 5.220 3.784 3.154 4.234 . 0 0 "[ . 1 . 2]" 1
183 1 21 PHE QB 1 30 LEU HB2 5.020 . 5.220 3.959 3.589 4.353 . 0 0 "[ . 1 . 2]" 1
184 2 17 GLU HB2 2 18 SER H 3.460 . 3.660 2.406 2.252 2.510 . 0 0 "[ . 1 . 2]" 1
185 1 17 GLU HB2 1 18 SER H 3.460 . 3.660 2.367 2.251 2.439 . 0 0 "[ . 1 . 2]" 1
186 2 16 LYS QE 2 17 GLU HB2 4.800 . 5.000 3.287 3.085 3.584 . 0 0 "[ . 1 . 2]" 1
187 1 16 LYS QE 1 17 GLU HB2 4.800 . 5.000 3.295 3.056 3.415 . 0 0 "[ . 1 . 2]" 1
188 2 45 GLU HG3 2 46 ALA H 5.110 . 5.310 4.212 2.702 5.120 . 0 0 "[ . 1 . 2]" 1
189 1 45 GLU HG3 1 46 ALA H 5.110 . 5.310 4.193 2.999 5.037 . 0 0 "[ . 1 . 2]" 1
190 2 45 GLU HA 2 45 GLU HG3 4.000 . 4.200 2.650 1.933 3.884 . 0 0 "[ . 1 . 2]" 1
191 1 45 GLU HA 1 45 GLU HG3 4.000 . 4.200 2.610 1.993 3.780 . 0 0 "[ . 1 . 2]" 1
192 2 21 PHE QB 2 35 PHE QB . . 4.450 2.832 2.298 3.244 . 0 0 "[ . 1 . 2]" 1
193 1 21 PHE QB 1 35 PHE QB . . 4.450 3.043 2.632 3.327 . 0 0 "[ . 1 . 2]" 1
194 2 9 GLN QG 2 11 VAL QG 4.320 . 4.520 4.901 3.701 5.540 1.020 18 7 "[ * * * *- +*2]" 1
195 2 45 GLU HG2 2 46 ALA H 5.110 . 5.310 4.147 2.941 5.117 . 0 0 "[ . 1 . 2]" 1
196 1 45 GLU HG2 1 46 ALA H 5.110 . 5.310 4.290 2.965 5.067 . 0 0 "[ . 1 . 2]" 1
197 2 45 GLU HA 2 45 GLU HG2 4.000 . 4.200 2.848 2.023 3.698 . 0 0 "[ . 1 . 2]" 1
198 1 45 GLU HA 1 45 GLU HG2 4.000 . 4.200 2.929 1.973 3.659 . 0 0 "[ . 1 . 2]" 1
199 2 17 GLU HG3 2 18 SER H 3.870 . 4.070 3.317 2.706 3.806 . 0 0 "[ . 1 . 2]" 1
200 1 17 GLU HG3 1 18 SER H 3.870 . 4.070 3.150 2.783 3.526 . 0 0 "[ . 1 . 2]" 1
201 2 15 CYS HB3 2 17 GLU HG3 4.610 . 4.810 4.100 3.618 4.537 . 0 0 "[ . 1 . 2]" 1
202 1 15 CYS HB3 1 17 GLU HG3 4.610 . 4.810 4.033 3.596 4.554 . 0 0 "[ . 1 . 2]" 1
203 2 16 LYS QE 2 17 GLU HG3 4.510 . 4.710 4.220 3.918 4.485 . 0 0 "[ . 1 . 2]" 1
204 1 16 LYS QE 1 17 GLU HG3 4.510 . 4.710 4.380 4.248 4.525 . 0 0 "[ . 1 . 2]" 1
205 2 26 CYS HB2 2 27 GLU HB2 5.500 . 5.700 5.293 5.187 5.433 . 0 0 "[ . 1 . 2]" 1
206 1 26 CYS HB2 1 27 GLU HB2 5.500 . 5.700 5.301 5.184 5.500 . 0 0 "[ . 1 . 2]" 1
207 2 26 CYS HB2 2 27 GLU QG 5.500 . 5.700 4.792 4.555 5.122 . 0 0 "[ . 1 . 2]" 1
208 1 26 CYS HB2 1 27 GLU QG 5.500 . 5.700 4.792 4.573 5.041 . 0 0 "[ . 1 . 2]" 1
209 2 17 GLU HG2 2 18 SER H 4.380 . 4.580 4.151 3.531 4.430 . 0 0 "[ . 1 . 2]" 1
210 1 17 GLU HG2 1 18 SER H 4.380 . 4.580 4.143 3.808 4.383 . 0 0 "[ . 1 . 2]" 1
211 2 15 CYS HB3 2 17 GLU HG2 4.430 . 4.630 3.020 2.840 3.230 . 0 0 "[ . 1 . 2]" 1
212 1 15 CYS HB3 1 17 GLU HG2 4.430 . 4.630 3.091 2.862 3.339 . 0 0 "[ . 1 . 2]" 1
213 2 16 LYS QE 2 17 GLU HG2 4.740 . 4.940 3.699 3.272 4.254 . 0 0 "[ . 1 . 2]" 1
214 1 16 LYS QE 1 17 GLU HG2 4.740 . 4.940 3.750 3.473 4.016 . 0 0 "[ . 1 . 2]" 1
215 2 17 GLU HB2 2 17 GLU HG2 2.990 . 3.190 3.001 2.968 3.031 . 0 0 "[ . 1 . 2]" 1
216 1 17 GLU HB2 1 17 GLU HG2 2.990 . 3.190 3.013 2.953 3.032 . 0 0 "[ . 1 . 2]" 1
217 2 17 GLU HB3 2 17 GLU HG2 3.000 . 3.200 2.630 2.469 2.718 . 0 0 "[ . 1 . 2]" 1
218 1 17 GLU HB3 1 17 GLU HG2 3.000 . 3.200 2.576 2.467 2.740 . 0 0 "[ . 1 . 2]" 1
219 2 12 CYS HB2 2 17 GLU H 4.170 . 4.370 3.685 3.521 3.829 . 0 0 "[ . 1 . 2]" 1
220 1 12 CYS HB2 1 17 GLU H 4.170 . 4.370 3.599 3.504 3.750 . 0 0 "[ . 1 . 2]" 1
221 2 12 CYS HB2 2 31 CYS HA 4.560 . 4.760 3.156 2.907 3.428 . 0 0 "[ . 1 . 2]" 1
222 1 12 CYS HB2 1 31 CYS HA 4.560 . 4.760 3.314 3.148 3.448 . 0 0 "[ . 1 . 2]" 1
223 2 11 VAL HA 2 12 CYS HB2 4.730 . 4.930 4.530 4.482 4.569 . 0 0 "[ . 1 . 2]" 1
224 1 11 VAL HA 1 12 CYS HB2 4.730 . 4.930 4.526 4.469 4.565 . 0 0 "[ . 1 . 2]" 1
225 2 12 CYS HB2 2 31 CYS QB 3.930 . 4.130 2.116 1.968 2.302 . 0 0 "[ . 1 . 2]" 1
226 1 12 CYS HB2 1 31 CYS HB2 3.930 . 4.130 3.878 3.717 3.968 . 0 0 "[ . 1 . 2]" 1
227 2 22 TRP H 2 22 TRP HB2 4.190 . 4.390 3.798 3.646 3.871 . 0 0 "[ . 1 . 2]" 1
228 1 22 TRP H 1 22 TRP HB2 4.190 . 4.390 3.809 3.596 3.906 . 0 0 "[ . 1 . 2]" 1
229 2 22 TRP HB2 2 29 LEU HG 5.050 . 5.250 2.911 2.081 4.428 . 0 0 "[ . 1 . 2]" 1
230 1 22 TRP HB2 1 29 LEU HG 5.050 . 5.250 2.343 1.964 3.012 . 0 0 "[ . 1 . 2]" 1
231 2 32 ALA HA 2 35 PHE QB 3.970 . 4.170 2.723 2.440 3.075 . 0 0 "[ . 1 . 2]" 1
232 1 32 ALA HA 1 35 PHE QB 3.970 . 4.170 2.465 2.183 2.789 . 0 0 "[ . 1 . 2]" 1
233 2 34 CYS HB2 2 35 PHE QB 4.400 . 4.600 3.939 3.723 4.223 . 0 0 "[ . 1 . 2]" 1
234 1 34 CYS HB2 1 35 PHE QB 4.400 . 4.600 4.033 3.827 4.113 . 0 0 "[ . 1 . 2]" 1
235 2 30 LEU HB2 2 35 PHE QB 4.440 . 4.640 2.802 2.447 3.211 . 0 0 "[ . 1 . 2]" 1
236 1 30 LEU HB2 1 35 PHE QB 4.440 . 4.640 2.995 2.541 3.317 . 0 0 "[ . 1 . 2]" 1
237 2 22 TRP H 2 22 TRP HB3 4.050 . 4.250 2.651 2.429 2.779 . 0 0 "[ . 1 . 2]" 1
238 1 22 TRP H 1 22 TRP HB3 4.050 . 4.250 2.671 2.409 2.827 . 0 0 "[ . 1 . 2]" 1
239 1 12 CYS HB2 1 31 CYS HB3 3.950 . 4.150 2.235 2.022 2.360 . 0 0 "[ . 1 . 2]" 1
240 1 19 ALA MB 1 31 CYS HB3 4.160 . 4.360 2.587 2.429 2.745 . 0 0 "[ . 1 . 2]" 1
241 2 31 CYS QB 2 32 ALA H . . 4.310 2.672 2.427 3.014 . 0 0 "[ . 1 . 2]" 1
242 1 31 CYS HB3 1 32 ALA H 5.500 . 5.700 3.936 3.800 4.050 . 0 0 "[ . 1 . 2]" 1
243 2 31 CYS QB 2 34 CYS H . . 4.380 3.355 2.537 3.908 . 0 0 "[ . 1 . 2]" 1
244 1 31 CYS HB3 1 34 CYS H 4.760 . 4.960 4.523 4.484 4.547 . 0 0 "[ . 1 . 2]" 1
245 2 12 CYS H 2 31 CYS QB 4.400 . 4.600 3.976 3.682 4.136 . 0 0 "[ . 1 . 2]" 1
246 1 12 CYS H 1 31 CYS HB3 4.400 . 4.600 4.069 3.844 4.245 . 0 0 "[ . 1 . 2]" 1
247 2 17 GLU H 2 31 CYS QB 4.840 . 5.040 4.441 4.077 4.793 . 0 0 "[ . 1 . 2]" 1
248 1 17 GLU H 1 31 CYS HB3 4.840 . 5.040 4.488 4.210 4.675 . 0 0 "[ . 1 . 2]" 1
249 2 12 CYS HB3 2 31 CYS QB 4.320 . 4.520 3.113 2.965 3.386 . 0 0 "[ . 1 . 2]" 1
250 1 12 CYS HB3 1 31 CYS HB3 4.320 . 4.520 3.302 3.119 3.428 . 0 0 "[ . 1 . 2]" 1
251 2 15 CYS HB3 2 31 CYS QB 4.880 . 5.080 3.846 3.508 4.078 . 0 0 "[ . 1 . 2]" 1
252 1 15 CYS HB3 1 31 CYS HB3 4.880 . 5.080 4.040 3.751 4.144 . 0 0 "[ . 1 . 2]" 1
253 2 16 LYS QE 2 16 LYS HG3 3.630 . 3.830 2.088 2.017 2.227 . 0 0 "[ . 1 . 2]" 1
254 1 16 LYS QE 1 16 LYS HG3 3.630 . 3.830 2.128 2.025 2.267 . 0 0 "[ . 1 . 2]" 1
255 2 24 PHE HA 2 27 GLU HA 4.380 . 4.580 3.644 3.420 3.903 . 0 0 "[ . 1 . 2]" 1
256 1 24 PHE HA 1 27 GLU HA 4.380 . 4.580 3.710 3.504 3.947 . 0 0 "[ . 1 . 2]" 1
257 2 26 CYS HB3 2 27 GLU H 4.430 . 4.630 4.083 3.978 4.174 . 0 0 "[ . 1 . 2]" 1
258 1 26 CYS HB3 1 27 GLU H 4.430 . 4.630 4.073 3.871 4.181 . 0 0 "[ . 1 . 2]" 1
259 2 26 CYS HB3 2 27 GLU HB2 5.500 . 5.700 5.188 5.037 5.437 . 0 0 "[ . 1 . 2]" 1
260 1 26 CYS HB3 1 27 GLU HB2 5.500 . 5.700 5.181 5.049 5.328 . 0 0 "[ . 1 . 2]" 1
261 2 26 CYS HB3 2 27 GLU QG 5.500 . 5.700 5.070 4.758 5.482 . 0 0 "[ . 1 . 2]" 1
262 1 26 CYS HB3 1 27 GLU QG 5.500 . 5.700 5.065 4.706 5.462 . 0 0 "[ . 1 . 2]" 1
263 2 33 LYS H 2 33 LYS QE 5.110 . 5.310 4.749 3.865 5.115 . 0 0 "[ . 1 . 2]" 1
264 1 33 LYS H 1 33 LYS QE 5.110 . 5.310 4.773 4.201 5.114 . 0 0 "[ . 1 . 2]" 1
265 2 33 LYS HB2 2 33 LYS QE 4.410 . 4.610 3.464 2.257 4.287 . 0 0 "[ . 1 . 2]" 1
266 1 33 LYS HB2 1 33 LYS QE 4.410 . 4.610 3.357 2.349 4.140 . 0 0 "[ . 1 . 2]" 1
267 2 34 CYS H 2 34 CYS HB3 3.980 . 4.180 3.581 3.495 3.629 . 0 0 "[ . 1 . 2]" 1
268 1 34 CYS H 1 34 CYS HB3 3.980 . 4.180 3.561 3.512 3.600 . 0 0 "[ . 1 . 2]" 1
269 2 34 CYS HB3 2 35 PHE H 4.190 . 4.390 3.499 3.232 3.745 . 0 0 "[ . 1 . 2]" 1
270 1 34 CYS HB3 1 35 PHE H 4.190 . 4.390 3.516 3.289 3.803 . 0 0 "[ . 1 . 2]" 1
271 2 24 PHE HB3 2 25 GLU H 4.210 . 4.410 2.614 2.393 2.853 . 0 0 "[ . 1 . 2]" 1
272 1 24 PHE HB3 1 25 GLU H 4.210 . 4.410 2.629 2.485 2.910 . 0 0 "[ . 1 . 2]" 1
273 2 34 CYS HB2 2 35 PHE H 4.210 . 4.410 2.397 2.284 2.749 . 0 0 "[ . 1 . 2]" 1
274 1 34 CYS HB2 1 35 PHE H 4.210 . 4.410 2.532 2.373 2.724 . 0 0 "[ . 1 . 2]" 1
275 2 30 LEU HA 2 34 CYS HB2 4.810 . 5.010 3.040 2.745 3.429 . 0 0 "[ . 1 . 2]" 1
276 1 30 LEU HA 1 34 CYS HB2 4.810 . 5.010 3.089 2.684 3.422 . 0 0 "[ . 1 . 2]" 1
277 2 30 LEU HB3 2 34 CYS HB2 4.550 . 4.750 2.411 2.037 2.864 . 0 0 "[ . 1 . 2]" 1
278 1 30 LEU HB3 1 34 CYS HB2 4.550 . 4.750 2.304 2.005 2.602 . 0 0 "[ . 1 . 2]" 1
279 2 30 LEU HB2 2 34 CYS HB2 5.060 . 5.260 4.057 3.565 4.484 . 0 0 "[ . 1 . 2]" 1
280 1 30 LEU HB2 1 34 CYS HB2 5.060 . 5.260 3.966 3.567 4.321 . 0 0 "[ . 1 . 2]" 1
281 2 30 LEU MD1 2 34 CYS HB2 5.230 . 5.430 4.301 3.602 5.177 . 0 0 "[ . 1 . 2]" 1
282 1 30 LEU MD1 1 34 CYS HB2 5.230 . 5.430 4.211 3.508 4.996 . 0 0 "[ . 1 . 2]" 1
283 2 30 LEU MD2 2 34 CYS HB2 5.230 . 5.430 2.706 2.043 3.434 . 0 0 "[ . 1 . 2]" 1
284 1 30 LEU MD2 1 34 CYS HB2 5.230 . 5.430 2.707 2.181 3.309 . 0 0 "[ . 1 . 2]" 1
285 2 24 PHE HB2 2 25 GLU H 4.210 . 4.410 3.844 3.382 4.076 . 0 0 "[ . 1 . 2]" 1
286 1 24 PHE HB2 1 25 GLU H 4.210 . 4.410 3.861 3.460 4.103 . 0 0 "[ . 1 . 2]" 1
287 2 23 CYS HA 2 24 PHE HB2 5.130 . 5.330 4.602 4.127 5.058 . 0 0 "[ . 1 . 2]" 1
288 1 23 CYS HA 1 24 PHE HB2 5.130 . 5.330 4.609 4.155 5.088 . 0 0 "[ . 1 . 2]" 1
289 2 15 CYS H 2 15 CYS HB3 3.970 . 4.170 3.531 3.466 3.613 . 0 0 "[ . 1 . 2]" 1
290 1 15 CYS H 1 15 CYS HB3 3.970 . 4.170 3.551 3.533 3.580 . 0 0 "[ . 1 . 2]" 1
291 2 15 CYS HB3 2 16 LYS H 4.320 . 4.520 3.861 3.531 4.081 . 0 0 "[ . 1 . 2]" 1
292 1 15 CYS HB3 1 16 LYS H 4.320 . 4.520 4.008 3.946 4.054 . 0 0 "[ . 1 . 2]" 1
293 2 11 VAL HA 2 12 CYS HB3 5.500 . 5.700 5.002 4.955 5.087 . 0 0 "[ . 1 . 2]" 1
294 1 11 VAL HA 1 12 CYS HB3 5.500 . 5.700 5.021 4.992 5.085 . 0 0 "[ . 1 . 2]" 1
295 2 12 CYS HB3 2 17 GLU HA 5.500 . 5.700 4.939 4.792 5.050 . 0 0 "[ . 1 . 2]" 1
296 1 12 CYS HB3 1 17 GLU HA 5.500 . 5.700 4.871 4.775 5.053 . 0 0 "[ . 1 . 2]" 1
297 1 12 CYS HB3 1 31 CYS HB2 5.380 . 5.580 4.989 4.814 5.107 . 0 0 "[ . 1 . 2]" 1
298 2 11 VAL QG 2 12 CYS HB3 4.940 . 5.140 4.552 4.499 4.600 . 0 0 "[ . 1 . 2]" 1
299 1 11 VAL QG 1 12 CYS HB3 4.940 . 5.140 4.553 4.513 4.586 . 0 0 "[ . 1 . 2]" 1
300 2 47 ARG HA 2 47 ARG QD 4.210 . 4.410 2.207 1.943 2.528 . 0 0 "[ . 1 . 2]" 1
301 1 47 ARG HA 1 47 ARG QD 4.210 . 4.410 2.226 1.985 2.747 . 0 0 "[ . 1 . 2]" 1
302 2 47 ARG QD 2 48 PRO HD2 4.250 . 4.450 2.334 2.014 3.363 . 0 0 "[ . 1 . 2]" 1
303 1 47 ARG QD 1 48 PRO HD2 4.250 . 4.450 2.382 1.932 2.979 . 0 0 "[ . 1 . 2]" 1
304 2 47 ARG QD 2 48 PRO HD3 4.250 . 4.450 3.014 2.669 3.438 . 0 0 "[ . 1 . 2]" 1
305 1 47 ARG QD 1 48 PRO HD3 4.250 . 4.450 3.043 2.696 3.733 . 0 0 "[ . 1 . 2]" 1
306 2 47 ARG HB2 2 47 ARG QD 3.510 . 3.710 3.328 3.265 3.498 . 0 0 "[ . 1 . 2]" 1
307 1 47 ARG HB2 1 47 ARG QD 3.510 . 3.710 3.307 3.163 3.422 . 0 0 "[ . 1 . 2]" 1
308 2 47 ARG HB3 2 47 ARG QD 3.510 . 3.710 2.243 2.042 2.808 . 0 0 "[ . 1 . 2]" 1
309 1 47 ARG HB3 1 47 ARG QD 3.510 . 3.710 2.222 2.024 2.409 . 0 0 "[ . 1 . 2]" 1
310 1 12 CYS H 1 31 CYS HB2 5.500 . 5.700 5.382 5.187 5.517 . 0 0 "[ . 1 . 2]" 1
311 2 19 ALA HA 2 31 CYS QB 3.920 . 4.120 3.521 3.272 3.693 . 0 0 "[ . 1 . 2]" 1
312 1 19 ALA HA 1 31 CYS HB2 3.920 . 4.120 3.624 3.475 3.867 . 0 0 "[ . 1 . 2]" 1
313 1 15 CYS HB3 1 31 CYS HB2 4.930 . 5.130 4.852 4.490 4.971 . 0 0 "[ . 1 . 2]" 1
314 2 15 CYS HB2 2 31 CYS QB 4.650 . 4.850 2.864 2.675 3.057 . 0 0 "[ . 1 . 2]" 1
315 1 15 CYS HB2 1 31 CYS HB2 4.650 . 4.850 4.395 4.102 4.512 . 0 0 "[ . 1 . 2]" 1
316 2 35 PHE QB 2 36 GLU HA 4.540 . 4.740 4.368 4.191 4.635 . 0 0 "[ . 1 . 2]" 1
317 1 35 PHE QB 1 36 GLU HA 4.540 . 4.740 4.238 3.988 4.621 . 0 0 "[ . 1 . 2]" 1
318 2 12 CYS HA 2 17 GLU H 5.140 . 5.340 5.136 4.992 5.229 . 0 0 "[ . 1 . 2]" 1
319 1 12 CYS HA 1 17 GLU H 5.140 . 5.340 5.079 4.952 5.161 . 0 0 "[ . 1 . 2]" 1
320 2 12 CYS HA 2 29 LEU H 4.950 . 5.150 4.409 3.747 4.899 . 0 0 "[ . 1 . 2]" 1
321 1 12 CYS HA 1 29 LEU H 4.950 . 5.150 4.161 3.825 4.410 . 0 0 "[ . 1 . 2]" 1
322 2 12 CYS HA 2 15 CYS H 4.770 . 4.970 4.730 4.545 4.788 . 0 0 "[ . 1 . 2]" 1
323 1 12 CYS HA 1 15 CYS H 4.770 . 4.970 4.723 4.573 4.789 . 0 0 "[ . 1 . 2]" 1
324 2 12 CYS HA 2 30 LEU HA 3.920 . 4.120 2.962 2.515 3.350 . 0 0 "[ . 1 . 2]" 1
325 1 12 CYS HA 1 30 LEU HA 3.920 . 4.120 3.135 2.922 3.352 . 0 0 "[ . 1 . 2]" 1
326 2 12 CYS HA 2 29 LEU HA 4.820 . 5.020 4.202 3.873 4.519 . 0 0 "[ . 1 . 2]" 1
327 1 12 CYS HA 1 29 LEU HA 4.820 . 5.020 4.026 3.770 4.316 . 0 0 "[ . 1 . 2]" 1
328 2 12 CYS HA 2 13 THR HA 4.340 . 4.540 4.419 4.413 4.431 . 0 0 "[ . 1 . 2]" 1
329 1 12 CYS HA 1 13 THR HA 4.340 . 4.540 4.416 4.412 4.423 . 0 0 "[ . 1 . 2]" 1
330 2 12 CYS HA 2 31 CYS QB 4.770 . 4.970 4.305 4.016 4.644 . 0 0 "[ . 1 . 2]" 1
331 1 12 CYS HA 1 31 CYS HB3 4.770 . 4.970 4.625 4.415 4.771 . 0 0 "[ . 1 . 2]" 1
332 2 12 CYS HA 2 30 LEU HB2 5.500 . 5.700 5.242 4.931 5.515 . 0 0 "[ . 1 . 2]" 1
333 1 12 CYS HA 1 30 LEU HB2 5.500 . 5.700 5.326 5.109 5.441 . 0 0 "[ . 1 . 2]" 1
334 2 12 CYS HA 2 29 LEU HB3 4.050 . 4.250 2.695 2.041 3.181 . 0 0 "[ . 1 . 2]" 1
335 1 12 CYS HA 1 29 LEU HB3 4.050 . 4.250 2.414 1.953 2.899 . 0 0 "[ . 1 . 2]" 1
336 2 12 CYS HA 2 19 ALA MB 3.470 . 3.670 2.992 2.856 3.083 . 0 0 "[ . 1 . 2]" 1
337 1 12 CYS HA 1 19 ALA MB 3.470 . 3.670 2.945 2.817 3.062 . 0 0 "[ . 1 . 2]" 1
338 1 19 ALA HA 1 31 CYS HB3 4.130 . 4.330 3.890 3.774 4.056 . 0 0 "[ . 1 . 2]" 1
339 2 39 GLN HA 2 39 GLN QG 3.700 . 3.900 2.176 2.093 2.305 . 0 0 "[ . 1 . 2]" 1
340 1 39 GLN HA 1 39 GLN QG 3.700 . 3.900 2.168 1.917 2.735 . 0 0 "[ . 1 . 2]" 1
341 2 37 ALA HA 2 40 TRP H 4.180 . 4.380 3.591 3.408 3.741 . 0 0 "[ . 1 . 2]" 1
342 1 37 ALA HA 1 40 TRP H 4.180 . 4.380 3.508 3.214 3.641 . 0 0 "[ . 1 . 2]" 1
343 2 49 LEU HA 2 49 LEU HG 3.770 . 3.970 2.646 2.330 2.965 . 0 0 "[ . 1 . 2]" 1
344 1 49 LEU HA 1 49 LEU HG 3.770 . 3.970 2.638 2.270 3.026 . 0 0 "[ . 1 . 2]" 1
345 2 49 LEU HA 2 49 LEU MD2 4.270 . 4.470 2.971 1.935 3.737 . 0 0 "[ . 1 . 2]" 1
346 1 49 LEU HA 1 49 LEU MD2 4.270 . 4.470 2.934 1.915 3.731 . 0 0 "[ . 1 . 2]" 1
347 2 24 PHE HA 2 27 GLU H 3.890 . 4.090 3.638 3.480 3.819 . 0 0 "[ . 1 . 2]" 1
348 1 24 PHE HA 1 27 GLU H 3.890 . 4.090 3.678 3.553 3.887 . 0 0 "[ . 1 . 2]" 1
349 2 23 CYS HA 2 24 PHE HA 4.580 . 4.780 4.472 4.451 4.498 . 0 0 "[ . 1 . 2]" 1
350 1 23 CYS HA 1 24 PHE HA 4.580 . 4.780 4.470 4.447 4.507 . 0 0 "[ . 1 . 2]" 1
351 2 35 PHE HA 2 36 GLU HA 4.930 . 5.130 4.856 4.792 4.905 . 0 0 "[ . 1 . 2]" 1
352 1 35 PHE HA 1 36 GLU HA 4.930 . 5.130 4.864 4.802 4.891 . 0 0 "[ . 1 . 2]" 1
353 2 21 PHE QB 2 35 PHE HA 5.500 . 5.700 4.688 4.239 5.034 . 0 0 "[ . 1 . 2]" 1
354 1 21 PHE QB 1 35 PHE HA 5.500 . 5.700 4.780 4.253 4.993 . 0 0 "[ . 1 . 2]" 1
355 2 30 LEU HB2 2 35 PHE HA 4.050 . 4.250 3.442 2.624 3.925 . 0 0 "[ . 1 . 2]" 1
356 1 30 LEU HB2 1 35 PHE HA 4.050 . 4.250 3.509 2.972 3.934 . 0 0 "[ . 1 . 2]" 1
357 2 5 ILE HA 2 5 ILE HG13 4.180 . 4.380 2.971 2.075 3.772 . 0 0 "[ . 1 . 2]" 1
358 2 5 ILE HA 2 5 ILE HG12 4.180 . 4.380 3.301 2.569 4.137 . 0 0 "[ . 1 . 2]" 1
359 2 5 ILE HA 2 5 ILE MG 3.260 . 3.460 2.591 2.117 3.196 . 0 0 "[ . 1 . 2]" 1
360 1 5 ILE HA 1 5 ILE MG 3.450 . 3.650 2.602 2.189 3.182 . 0 0 "[ . 1 . 2]" 1
361 2 25 GLU HA 2 25 GLU HG2 3.770 . 3.970 2.491 1.964 3.628 . 0 0 "[ . 1 . 2]" 1
362 1 25 GLU HA 1 25 GLU HG2 3.770 . 3.970 2.318 1.954 2.914 . 0 0 "[ . 1 . 2]" 1
363 2 6 VAL HA 2 7 ASP H 3.400 . 3.600 2.804 2.325 3.590 . 0 0 "[ . 1 . 2]" 1
364 2 30 LEU HB3 2 34 CYS HA 4.920 . 5.120 4.628 3.990 4.981 . 0 0 "[ . 1 . 2]" 1
365 1 30 LEU HB3 1 34 CYS HA 4.920 . 5.120 4.540 4.087 4.895 . 0 0 "[ . 1 . 2]" 1
366 2 33 LYS QD 2 34 CYS HA 5.360 . 5.560 4.733 3.764 5.382 . 0 0 "[ . 1 . 2]" 1
367 1 33 LYS QD 1 34 CYS HA 5.360 . 5.560 4.449 3.362 5.345 . 0 0 "[ . 1 . 2]" 1
368 2 12 CYS H 2 16 LYS HA 4.290 . 4.490 4.299 4.224 4.349 . 0 0 "[ . 1 . 2]" 1
369 1 12 CYS H 1 16 LYS HA 4.290 . 4.490 4.315 4.272 4.342 . 0 0 "[ . 1 . 2]" 1
370 2 12 CYS HB2 2 16 LYS HA 5.240 . 5.440 5.265 5.245 5.304 . 0 0 "[ . 1 . 2]" 1
371 1 12 CYS HB2 1 16 LYS HA 5.240 . 5.440 5.256 5.232 5.276 . 0 0 "[ . 1 . 2]" 1
372 2 16 LYS HA 2 16 LYS HG3 3.930 . 4.130 3.561 3.551 3.568 . 0 0 "[ . 1 . 2]" 1
373 1 16 LYS HA 1 16 LYS HG3 3.930 . 4.130 3.561 3.554 3.568 . 0 0 "[ . 1 . 2]" 1
374 2 11 VAL QG 2 16 LYS HA 3.020 . 3.220 2.704 2.608 2.794 . 0 0 "[ . 1 . 2]" 1
375 1 11 VAL QG 1 16 LYS HA 3.020 . 3.220 2.692 2.478 2.787 . 0 0 "[ . 1 . 2]" 1
376 2 12 CYS HB3 2 16 LYS HA 4.230 . 4.430 3.849 3.799 3.910 . 0 0 "[ . 1 . 2]" 1
377 1 12 CYS HB3 1 16 LYS HA 4.230 . 4.430 3.849 3.813 3.904 . 0 0 "[ . 1 . 2]" 1
378 2 16 LYS HA 2 16 LYS HD2 3.990 . 4.190 3.239 3.186 3.280 . 0 0 "[ . 1 . 2]" 1
379 1 16 LYS HA 1 16 LYS HD2 3.990 . 4.190 3.250 3.218 3.305 . 0 0 "[ . 1 . 2]" 1
380 2 16 LYS HA 2 16 LYS HD3 5.290 . 5.490 4.533 4.484 4.587 . 0 0 "[ . 1 . 2]" 1
381 1 16 LYS HA 1 16 LYS HD3 5.290 . 5.490 4.520 4.483 4.574 . 0 0 "[ . 1 . 2]" 1
382 2 42 LEU HA 2 42 LEU MD1 4.270 . 4.470 3.872 3.823 3.918 . 0 0 "[ . 1 . 2]" 1
383 1 42 LEU HA 1 42 LEU MD2 4.270 . 4.470 4.088 4.060 4.113 . 0 0 "[ . 1 . 2]" 1
384 2 42 LEU HA 2 42 LEU HG 4.000 . 4.200 3.466 3.460 3.473 . 0 0 "[ . 1 . 2]" 1
385 1 42 LEU HA 1 42 LEU HG 4.000 . 4.200 3.581 3.454 3.604 . 0 0 "[ . 1 . 2]" 1
386 1 18 SER HA 2 11 VAL QG 4.010 . 4.210 3.957 3.757 4.021 . 0 0 "[ . 1 . 2]" 1
387 1 11 VAL QG 2 18 SER HA 4.010 . 4.210 3.942 3.818 4.027 . 0 0 "[ . 1 . 2]" 1
388 2 9 GLN HA 2 9 GLN QG 3.430 . 3.630 2.391 1.942 3.317 . 0 0 "[ . 1 . 2]" 1
389 1 9 GLN HA 1 9 GLN QG 3.610 . 3.810 2.388 1.953 3.310 . 0 0 "[ . 1 . 2]" 1
390 2 8 ALA MB 2 9 GLN HA 4.510 . 4.710 4.275 3.977 5.086 0.376 12 0 "[ . 1 . 2]" 1
391 2 9 GLN HA 2 10 ALA MB 4.770 . 4.970 4.439 3.753 4.919 . 0 0 "[ . 1 . 2]" 1
392 2 43 LYS HA 2 43 LYS HG3 4.000 . 4.200 3.090 2.236 3.762 . 0 0 "[ . 1 . 2]" 1
393 1 43 LYS HA 1 43 LYS HG3 4.000 . 4.200 3.030 2.393 3.765 . 0 0 "[ . 1 . 2]" 1
394 2 3 ARG HA 2 3 ARG QD 4.630 . 4.830 3.751 2.209 4.349 . 0 0 "[ . 1 . 2]" 1
395 2 32 ALA MB 2 33 LYS HA 4.270 . 4.470 3.835 3.760 3.940 . 0 0 "[ . 1 . 2]" 1
396 1 32 ALA MB 1 33 LYS HA 4.270 . 4.470 3.847 3.751 3.925 . 0 0 "[ . 1 . 2]" 1
397 2 33 LYS HA 2 33 LYS HG3 3.930 . 4.130 3.153 2.744 3.528 . 0 0 "[ . 1 . 2]" 1
398 1 33 LYS HA 1 33 LYS HG3 3.930 . 4.130 3.242 2.710 3.507 . 0 0 "[ . 1 . 2]" 1
399 2 41 PHE HA 2 42 LEU HG 4.960 . 5.160 5.094 5.068 5.121 . 0 0 "[ . 1 . 2]" 1
400 1 41 PHE HA 1 42 LEU HG 4.960 . 5.160 4.433 3.987 4.854 . 0 0 "[ . 1 . 2]" 1
401 2 13 THR HB 2 29 LEU H 4.260 . 4.460 3.054 2.426 3.767 . 0 0 "[ . 1 . 2]" 1
402 1 13 THR HB 1 29 LEU H 4.260 . 4.460 2.877 2.308 4.019 . 0 0 "[ . 1 . 2]" 1
403 2 12 CYS HA 2 13 THR HB 4.780 . 4.980 4.449 4.185 4.791 . 0 0 "[ . 1 . 2]" 1
404 1 12 CYS HA 1 13 THR HB 4.780 . 4.980 4.431 4.166 4.810 . 0 0 "[ . 1 . 2]" 1
405 2 13 THR HB 2 28 GLN QG 4.990 . 5.190 4.159 3.380 4.936 . 0 0 "[ . 1 . 2]" 1
406 1 13 THR HB 1 28 GLN QG 4.990 . 5.190 4.092 3.315 4.997 . 0 0 "[ . 1 . 2]" 1
407 2 13 THR HB 2 29 LEU HB2 4.330 . 4.530 3.480 3.016 4.111 . 0 0 "[ . 1 . 2]" 1
408 1 13 THR HB 1 29 LEU HB2 4.330 . 4.530 3.527 3.079 4.344 . 0 0 "[ . 1 . 2]" 1
409 2 49 LEU H 2 50 ALA HA 5.330 . 5.530 5.155 4.902 5.343 . 0 0 "[ . 1 . 2]" 1
410 1 49 LEU H 1 50 ALA HA 5.330 . 5.530 5.172 4.865 5.350 . 0 0 "[ . 1 . 2]" 1
411 2 10 ALA HA 2 11 VAL HA 4.580 . 4.780 4.447 4.420 4.486 . 0 0 "[ . 1 . 2]" 1
412 1 10 ALA HA 1 11 VAL HA 4.580 . 4.780 4.442 4.425 4.462 . 0 0 "[ . 1 . 2]" 1
413 2 48 PRO HB2 2 50 ALA HA 4.980 . 5.180 4.882 3.867 5.013 . 0 0 "[ . 1 . 2]" 1
414 1 48 PRO HB2 1 50 ALA HA 4.980 . 5.180 4.957 4.792 5.005 . 0 0 "[ . 1 . 2]" 1
415 2 21 PHE HA 2 48 PRO HA 3.400 . 3.600 2.481 1.994 2.786 . 0 0 "[ . 1 . 2]" 1
416 1 21 PHE HA 1 48 PRO HA 3.400 . 3.600 2.547 2.030 2.974 . 0 0 "[ . 1 . 2]" 1
417 2 46 ALA MB 2 48 PRO HA 5.500 . 5.700 5.256 5.143 5.391 . 0 0 "[ . 1 . 2]" 1
418 1 46 ALA MB 1 48 PRO HA 5.500 . 5.700 5.323 5.061 5.469 . 0 0 "[ . 1 . 2]" 1
419 2 48 PRO HA 2 49 LEU HB2 5.000 . 5.200 4.385 4.193 4.667 . 0 0 "[ . 1 . 2]" 1
420 1 48 PRO HA 1 49 LEU HB2 5.000 . 5.200 4.383 4.145 4.701 . 0 0 "[ . 1 . 2]" 1
421 2 48 PRO HA 2 50 ALA MB 5.500 . 5.700 4.767 4.640 4.869 . 0 0 "[ . 1 . 2]" 1
422 1 48 PRO HA 1 50 ALA MB 5.500 . 5.700 4.794 4.648 5.042 . 0 0 "[ . 1 . 2]" 1
423 2 17 GLU HA 2 18 SER HA 5.120 . 5.320 4.693 4.630 4.737 . 0 0 "[ . 1 . 2]" 1
424 1 17 GLU HA 1 18 SER HA 5.120 . 5.320 4.721 4.703 4.742 . 0 0 "[ . 1 . 2]" 1
425 1 17 GLU HA 2 18 SER HA 5.500 . 5.700 4.464 4.090 4.734 . 0 0 "[ . 1 . 2]" 1
426 1 18 SER HA 2 17 GLU HA 5.500 . 5.700 4.625 4.475 4.746 . 0 0 "[ . 1 . 2]" 1
427 2 17 GLU HA 2 17 GLU HG2 3.740 . 3.940 3.594 3.533 3.731 . 0 0 "[ . 1 . 2]" 1
428 1 17 GLU HA 1 17 GLU HG2 3.740 . 3.940 3.640 3.535 3.737 . 0 0 "[ . 1 . 2]" 1
429 2 11 VAL HA 2 19 ALA H 3.620 . 3.820 3.391 3.218 3.555 . 0 0 "[ . 1 . 2]" 1
430 1 11 VAL HA 1 19 ALA H 3.620 . 3.820 3.486 3.270 3.604 . 0 0 "[ . 1 . 2]" 1
431 2 11 VAL HA 2 19 ALA MB 3.590 . 3.790 2.130 1.918 2.350 . 0 0 "[ . 1 . 2]" 1
432 1 11 VAL HA 1 19 ALA MB 3.590 . 3.790 2.255 2.029 2.457 . 0 0 "[ . 1 . 2]" 1
433 2 6 VAL HB 2 7 ASP HA 5.500 . 5.700 4.751 4.271 5.131 . 0 0 "[ . 1 . 2]" 1
434 1 6 VAL HB 1 7 ASP HA 5.500 . 5.700 4.957 4.199 5.457 . 0 0 "[ . 1 . 2]" 1
435 2 7 ASP HA 2 8 ALA MB 4.090 . 4.290 4.290 3.597 4.806 0.516 17 1 "[ . 1 . + 2]" 1
436 1 7 ASP HA 1 8 ALA MB 5.020 . 5.220 3.933 3.565 4.112 . 0 0 "[ . 1 . 2]" 1
437 2 45 GLU HA 2 46 ALA HA 4.700 . 4.900 4.495 4.485 4.512 . 0 0 "[ . 1 . 2]" 1
438 1 45 GLU HA 1 46 ALA HA 4.700 . 4.900 4.497 4.484 4.525 . 0 0 "[ . 1 . 2]" 1
439 2 28 GLN HA 2 28 GLN QG 3.530 . 3.730 2.594 1.936 3.310 . 0 0 "[ . 1 . 2]" 1
440 1 28 GLN HA 1 28 GLN QG 3.530 . 3.730 2.549 1.932 3.305 . 0 0 "[ . 1 . 2]" 1
441 2 23 CYS HA 2 46 ALA HA 3.810 . 4.010 2.471 1.997 2.872 . 0 0 "[ . 1 . 2]" 1
442 1 23 CYS HA 1 46 ALA HA 3.810 . 4.010 2.376 2.003 2.672 . 0 0 "[ . 1 . 2]" 1
443 2 23 CYS HA 2 24 PHE HB3 5.130 . 5.330 4.548 4.185 5.137 . 0 0 "[ . 1 . 2]" 1
444 1 23 CYS HA 1 24 PHE HB3 5.130 . 5.330 4.542 4.153 5.100 . 0 0 "[ . 1 . 2]" 1
445 2 21 PHE HA 2 49 LEU HA 4.930 . 5.130 4.493 4.215 4.923 . 0 0 "[ . 1 . 2]" 1
446 1 21 PHE HA 1 49 LEU HA 4.930 . 5.130 4.477 4.167 4.908 . 0 0 "[ . 1 . 2]" 1
447 2 21 PHE HA 2 22 TRP HB3 4.620 . 4.820 3.959 3.878 4.021 . 0 0 "[ . 1 . 2]" 1
448 1 21 PHE HA 1 22 TRP HB3 4.620 . 4.820 3.934 3.861 4.010 . 0 0 "[ . 1 . 2]" 1
449 2 21 PHE HA 2 49 LEU MD2 4.780 . 4.980 3.926 3.597 4.368 . 0 0 "[ . 1 . 2]" 1
450 1 21 PHE HA 1 49 LEU MD2 4.780 . 4.980 3.895 3.512 4.404 . 0 0 "[ . 1 . 2]" 1
451 2 46 ALA HA 2 47 ARG QG 4.570 . 4.770 3.551 3.311 3.759 . 0 0 "[ . 1 . 2]" 1
452 1 46 ALA HA 1 47 ARG QG 4.570 . 4.770 3.511 3.141 3.803 . 0 0 "[ . 1 . 2]" 1
453 2 31 CYS HA 2 34 CYS H 4.660 . 4.860 4.381 4.265 4.567 . 0 0 "[ . 1 . 2]" 1
454 1 31 CYS HA 1 34 CYS H 4.660 . 4.860 4.477 4.434 4.526 . 0 0 "[ . 1 . 2]" 1
455 2 31 CYS HA 2 32 ALA MB 4.240 . 4.440 4.150 4.092 4.203 . 0 0 "[ . 1 . 2]" 1
456 1 31 CYS HA 1 32 ALA MB 4.240 . 4.440 4.144 4.048 4.250 . 0 0 "[ . 1 . 2]" 1
457 2 29 LEU HA 2 30 LEU HB2 4.490 . 4.690 4.244 4.112 4.463 . 0 0 "[ . 1 . 2]" 1
458 1 29 LEU HA 1 30 LEU HB2 4.490 . 4.690 4.283 4.058 4.495 . 0 0 "[ . 1 . 2]" 1
459 2 29 LEU HA 2 29 LEU HG 3.680 . 3.880 2.575 2.201 3.457 . 0 0 "[ . 1 . 2]" 1
460 1 29 LEU HA 1 29 LEU HG 3.680 . 3.880 2.351 2.163 2.560 . 0 0 "[ . 1 . 2]" 1
461 2 29 LEU HA 2 30 LEU HG 5.080 . 5.280 4.020 3.574 4.696 . 0 0 "[ . 1 . 2]" 1
462 1 29 LEU HA 1 30 LEU HG 5.080 . 5.280 3.891 3.328 4.611 . 0 0 "[ . 1 . 2]" 1
463 2 47 ARG HA 2 48 PRO HD2 3.230 . 3.430 2.483 2.374 2.546 . 0 0 "[ . 1 . 2]" 1
464 1 47 ARG HA 1 48 PRO HD2 3.230 . 3.430 2.482 2.371 2.599 . 0 0 "[ . 1 . 2]" 1
465 2 47 ARG HA 2 48 PRO HD3 3.230 . 3.430 2.240 2.216 2.267 . 0 0 "[ . 1 . 2]" 1
466 1 47 ARG HA 1 48 PRO HD3 3.230 . 3.430 2.236 2.188 2.295 . 0 0 "[ . 1 . 2]" 1
467 2 47 ARG HA 2 47 ARG QG 3.750 . 3.950 2.676 2.546 2.912 . 0 0 "[ . 1 . 2]" 1
468 1 47 ARG HA 1 47 ARG QG 3.750 . 3.950 2.677 2.469 3.037 . 0 0 "[ . 1 . 2]" 1
469 2 22 TRP HA 2 30 LEU H 4.770 . 4.970 2.987 2.716 3.181 . 0 0 "[ . 1 . 2]" 1
470 1 22 TRP HA 1 30 LEU H 4.770 . 4.970 2.984 2.805 3.244 . 0 0 "[ . 1 . 2]" 1
471 2 22 TRP HA 2 29 LEU HG 5.270 . 5.470 4.219 3.487 5.281 . 0 0 "[ . 1 . 2]" 1
472 1 22 TRP HA 1 29 LEU HG 5.270 . 5.470 3.810 3.307 4.509 . 0 0 "[ . 1 . 2]" 1
473 2 29 LEU HA 2 30 LEU HA 4.550 . 4.750 4.540 4.505 4.578 . 0 0 "[ . 1 . 2]" 1
474 1 29 LEU HA 1 30 LEU HA 4.550 . 4.750 4.535 4.506 4.567 . 0 0 "[ . 1 . 2]" 1
475 2 30 LEU HA 2 31 CYS QB 4.600 . 4.800 4.134 3.877 4.358 . 0 0 "[ . 1 . 2]" 1
476 1 30 LEU HA 1 31 CYS HB3 4.600 . 4.800 4.461 4.390 4.520 . 0 0 "[ . 1 . 2]" 1
477 2 12 CYS HB2 2 30 LEU HA 4.350 . 4.550 3.668 3.457 3.833 . 0 0 "[ . 1 . 2]" 1
478 1 12 CYS HB2 1 30 LEU HA 4.350 . 4.550 3.688 3.546 3.849 . 0 0 "[ . 1 . 2]" 1
479 2 19 ALA MB 2 30 LEU HA 4.040 . 4.240 3.845 3.638 4.056 . 0 0 "[ . 1 . 2]" 1
480 1 19 ALA MB 1 30 LEU HA 4.040 . 4.240 3.775 3.648 3.900 . 0 0 "[ . 1 . 2]" 1
481 1 18 SER HB3 2 11 VAL QG 5.320 . 5.520 4.801 4.378 5.246 . 0 0 "[ . 1 . 2]" 1
482 1 11 VAL QG 2 18 SER HB3 5.320 . 5.520 4.769 4.023 5.274 . 0 0 "[ . 1 . 2]" 1
483 2 35 PHE HA 2 38 HIS HB2 4.600 . 4.800 3.107 2.669 3.573 . 0 0 "[ . 1 . 2]" 1
484 2 38 HIS HB2 2 42 LEU MD2 4.690 . 4.890 4.990 4.722 5.331 0.441 7 0 "[ . 1 . 2]" 1
485 2 42 LEU MD2 2 43 LYS H 3.680 . 3.880 3.899 3.865 3.926 0.046 18 0 "[ . 1 . 2]" 1
486 1 42 LEU MD1 1 43 LYS H 3.680 . 3.880 2.939 2.337 3.375 . 0 0 "[ . 1 . 2]" 1
487 2 42 LEU HA 2 42 LEU MD2 3.600 . 3.800 3.764 3.700 3.846 0.046 19 0 "[ . 1 . 2]" 1
488 1 42 LEU HA 1 42 LEU MD1 3.600 . 3.800 3.498 3.398 3.572 . 0 0 "[ . 1 . 2]" 1
489 2 32 ALA MB 2 34 CYS H 4.630 . 4.830 4.322 4.226 4.609 . 0 0 "[ . 1 . 2]" 1
490 1 32 ALA MB 1 34 CYS H 4.630 . 4.830 4.478 4.361 4.574 . 0 0 "[ . 1 . 2]" 1
491 2 27 GLU HB2 2 28 GLN QG 5.380 . 5.580 4.382 3.368 5.352 . 0 0 "[ . 1 . 2]" 1
492 1 27 GLU HB2 1 28 GLN QG 5.380 . 5.580 4.133 3.149 5.298 . 0 0 "[ . 1 . 2]" 1
493 2 17 GLU HA 2 17 GLU HG3 4.110 . 4.310 3.830 3.677 3.961 . 0 0 "[ . 1 . 2]" 1
494 1 17 GLU HA 1 17 GLU HG3 4.110 . 4.310 3.772 3.656 3.945 . 0 0 "[ . 1 . 2]" 1
495 2 11 VAL QG 2 12 CYS HA 4.840 . 5.040 4.581 4.551 4.611 . 0 0 "[ . 1 . 2]" 1
496 1 11 VAL QG 1 12 CYS HA 4.840 . 5.040 4.583 4.544 4.602 . 0 0 "[ . 1 . 2]" 1
497 1 18 SER HB3 2 19 ALA H 4.650 . 4.850 4.221 3.658 4.697 . 0 0 "[ . 1 . 2]" 1
498 1 19 ALA H 2 18 SER HB3 4.650 . 4.850 4.113 2.806 4.640 . 0 0 "[ . 1 . 2]" 1
499 2 37 ALA HA 2 41 PHE H 4.280 . 4.480 3.900 3.647 4.101 . 0 0 "[ . 1 . 2]" 1
500 1 37 ALA HA 1 41 PHE H 4.280 . 4.480 3.822 3.255 4.246 . 0 0 "[ . 1 . 2]" 1
501 1 18 SER HA 2 19 ALA MB 4.210 . 4.410 4.048 3.888 4.161 . 0 0 "[ . 1 . 2]" 1
502 1 19 ALA MB 2 18 SER HA 4.210 . 4.410 4.120 3.994 4.202 . 0 0 "[ . 1 . 2]" 1
503 2 33 LYS HA 2 36 GLU QG 4.950 . 5.150 4.624 4.160 4.970 . 0 0 "[ . 1 . 2]" 1
504 1 33 LYS HA 1 36 GLU QG 4.950 . 5.150 4.757 4.397 4.976 . 0 0 "[ . 1 . 2]" 1
505 2 20 ASP H 2 31 CYS HA 3.930 . 4.130 3.441 2.970 3.851 . 0 0 "[ . 1 . 2]" 1
506 1 20 ASP H 1 31 CYS HA 3.930 . 4.130 3.596 3.459 3.741 . 0 0 "[ . 1 . 2]" 1
507 2 9 GLN QB 2 11 VAL QG 4.050 . 4.250 4.534 2.676 4.993 0.743 8 12 "[*** .* +** *-* **]" 1
508 2 31 CYS QB 2 33 LYS H 3.590 . 3.790 2.834 2.490 3.146 . 0 0 "[ . 1 . 2]" 1
509 1 31 CYS HB2 1 33 LYS H 3.590 . 3.790 3.054 2.926 3.175 . 0 0 "[ . 1 . 2]" 1
510 2 13 THR MG 2 29 LEU H 3.880 . 4.080 3.772 3.131 3.912 . 0 0 "[ . 1 . 2]" 1
511 1 13 THR MG 1 29 LEU H 3.880 . 4.080 3.687 3.086 3.902 . 0 0 "[ . 1 . 2]" 1
512 2 3 ARG QG 2 4 GLN H 5.500 . 5.700 3.585 2.040 4.674 . 0 0 "[ . 1 . 2]" 1
513 1 3 ARG QG 1 4 GLN H 5.500 . 5.700 3.766 2.174 4.614 . 0 0 "[ . 1 . 2]" 1
514 2 25 GLU H 2 25 GLU HG3 4.480 . 4.680 3.697 1.970 4.454 . 0 0 "[ . 1 . 2]" 1
515 1 25 GLU H 1 25 GLU HG3 4.480 . 4.680 3.622 2.838 4.350 . 0 0 "[ . 1 . 2]" 1
516 2 24 PHE H 2 46 ALA MB 4.050 . 4.250 3.807 3.467 4.039 . 0 0 "[ . 1 . 2]" 1
517 1 24 PHE H 1 46 ALA MB 4.050 . 4.250 3.608 3.227 3.916 . 0 0 "[ . 1 . 2]" 1
518 2 12 CYS H 2 30 LEU H 5.500 . 5.700 5.096 4.825 5.367 . 0 0 "[ . 1 . 2]" 1
519 1 12 CYS H 1 30 LEU H 5.500 . 5.700 5.165 4.974 5.370 . 0 0 "[ . 1 . 2]" 1
520 2 35 PHE QB 2 37 ALA H 5.160 . 5.360 4.723 4.552 5.007 . 0 0 "[ . 1 . 2]" 1
521 1 35 PHE QB 1 37 ALA H 5.160 . 5.360 4.692 4.483 4.908 . 0 0 "[ . 1 . 2]" 1
522 2 22 TRP H 2 49 LEU H 4.700 . 4.900 4.558 4.396 4.711 . 0 0 "[ . 1 . 2]" 1
523 1 22 TRP H 1 49 LEU H 4.700 . 4.900 4.553 4.279 4.723 . 0 0 "[ . 1 . 2]" 1
524 2 21 PHE QE 2 49 LEU H 5.500 . 5.700 4.830 4.329 5.338 . 0 0 "[ . 1 . 2]" 1
525 1 21 PHE QE 1 49 LEU H 5.500 . 5.700 4.745 4.479 5.171 . 0 0 "[ . 1 . 2]" 1
526 2 39 GLN QB 2 42 LEU H 5.500 . 5.700 5.252 5.079 5.387 . 0 0 "[ . 1 . 2]" 1
527 1 39 GLN QB 1 42 LEU H 5.500 . 5.700 5.196 4.896 5.450 . 0 0 "[ . 1 . 2]" 1
528 2 39 GLN QG 2 42 LEU H 5.500 . 5.700 5.436 5.198 5.554 . 0 0 "[ . 1 . 2]" 1
529 1 39 GLN QG 1 42 LEU H 5.500 . 5.700 5.385 5.168 5.511 . 0 0 "[ . 1 . 2]" 1
530 2 23 CYS H 2 30 LEU H 4.800 . 5.000 4.525 4.162 4.824 . 0 0 "[ . 1 . 2]" 1
531 1 23 CYS H 1 30 LEU H 4.800 . 5.000 4.579 4.303 4.708 . 0 0 "[ . 1 . 2]" 1
532 2 35 PHE QD 2 36 GLU H 4.520 . 4.720 3.316 2.196 4.139 . 0 0 "[ . 1 . 2]" 1
533 1 35 PHE QD 1 36 GLU H 4.520 . 4.720 3.654 2.349 4.129 . 0 0 "[ . 1 . 2]" 1
534 2 19 ALA H 2 20 ASP H 4.570 . 4.770 4.407 4.221 4.578 . 0 0 "[ . 1 . 2]" 1
535 1 19 ALA H 1 20 ASP H 4.570 . 4.770 4.375 4.267 4.491 . 0 0 "[ . 1 . 2]" 1
536 2 9 GLN HA 2 10 ALA H 2.630 . 2.830 2.967 2.244 3.574 0.744 17 3 "[ . * 1 . +- 2]" 1
537 2 20 ASP H 2 21 PHE QE 5.500 . 5.700 5.466 5.246 5.558 . 0 0 "[ . 1 . 2]" 1
538 1 20 ASP H 1 21 PHE QE 5.500 . 5.700 5.303 5.091 5.503 . 0 0 "[ . 1 . 2]" 1
539 2 16 LYS QE 2 17 GLU H 4.950 . 5.150 4.477 4.329 4.741 . 0 0 "[ . 1 . 2]" 1
540 1 16 LYS QE 1 17 GLU H 4.950 . 5.150 4.494 4.377 4.624 . 0 0 "[ . 1 . 2]" 1
541 2 21 PHE H 2 30 LEU H 3.890 . 4.090 3.646 3.359 3.911 . 0 0 "[ . 1 . 2]" 1
542 1 21 PHE H 1 30 LEU H 3.890 . 4.090 3.739 3.575 3.911 . 0 0 "[ . 1 . 2]" 1
543 2 20 ASP H 2 21 PHE H 2.890 . 3.090 2.150 1.924 2.410 . 0 0 "[ . 1 . 2]" 1
544 1 20 ASP H 1 21 PHE H 2.890 . 3.090 2.267 1.947 2.522 . 0 0 "[ . 1 . 2]" 1
545 2 21 PHE H 2 22 TRP HB3 5.500 . 5.700 4.867 4.569 5.393 . 0 0 "[ . 1 . 2]" 1
546 1 21 PHE H 1 22 TRP HB3 5.500 . 5.700 4.859 4.656 5.360 . 0 0 "[ . 1 . 2]" 1
547 2 21 PHE H 2 35 PHE QB 5.500 . 5.700 4.713 4.318 5.015 . 0 0 "[ . 1 . 2]" 1
548 1 21 PHE H 1 35 PHE QB 5.500 . 5.700 4.864 4.596 5.026 . 0 0 "[ . 1 . 2]" 1
549 2 17 GLU HA 2 18 SER H 2.690 . 2.890 2.518 2.408 2.629 . 0 0 "[ . 1 . 2]" 1
550 1 17 GLU HA 1 18 SER H 2.690 . 2.890 2.568 2.511 2.613 . 0 0 "[ . 1 . 2]" 1
551 2 22 TRP HH2 2 47 ARG H 5.500 . 5.700 5.268 5.027 5.530 . 0 0 "[ . 1 . 2]" 1
552 1 22 TRP HH2 1 47 ARG H 5.500 . 5.700 5.195 4.811 5.476 . 0 0 "[ . 1 . 2]" 1
553 2 24 PHE HA 2 47 ARG H 5.500 . 5.700 5.156 4.695 5.465 . 0 0 "[ . 1 . 2]" 1
554 1 24 PHE HA 1 47 ARG H 5.500 . 5.700 5.133 4.460 5.487 . 0 0 "[ . 1 . 2]" 1
555 2 47 ARG H 2 48 PRO HD2 5.500 . 5.700 4.854 4.819 4.879 . 0 0 "[ . 1 . 2]" 1
556 1 47 ARG H 1 48 PRO HD2 5.500 . 5.700 4.867 4.824 4.923 . 0 0 "[ . 1 . 2]" 1
557 2 21 PHE QE 2 22 TRP H 5.500 . 5.700 5.414 5.251 5.520 . 0 0 "[ . 1 . 2]" 1
558 1 21 PHE QE 1 22 TRP H 5.500 . 5.700 5.404 5.223 5.516 . 0 0 "[ . 1 . 2]" 1
559 2 31 CYS H 2 34 CYS HA 5.500 . 5.700 4.986 4.677 5.480 . 0 0 "[ . 1 . 2]" 1
560 1 31 CYS H 1 34 CYS HA 5.500 . 5.700 5.278 4.916 5.496 . 0 0 "[ . 1 . 2]" 1
561 2 13 THR MG 2 28 GLN HE21 4.950 . 5.150 3.480 1.935 4.641 . 0 0 "[ . 1 . 2]" 1
562 1 13 THR MG 1 28 GLN HE21 4.950 . 5.150 3.715 2.474 4.942 . 0 0 "[ . 1 . 2]" 1
563 2 28 GLN HE21 2 30 LEU MD1 5.500 . 5.700 4.156 2.188 5.503 . 0 0 "[ . 1 . 2]" 1
564 1 28 GLN HE21 1 30 LEU MD1 5.500 . 5.700 4.379 2.417 5.417 . 0 0 "[ . 1 . 2]" 1
565 2 37 ALA H 2 38 HIS H 3.520 . 3.720 2.769 2.632 2.909 . 0 0 "[ . 1 . 2]" 1
566 1 37 ALA H 1 38 HIS H 3.520 . 3.720 2.656 2.495 2.793 . 0 0 "[ . 1 . 2]" 1
567 2 36 GLU H 2 37 ALA H 3.460 . 3.660 2.765 2.596 2.868 . 0 0 "[ . 1 . 2]" 1
568 1 36 GLU H 1 37 ALA H 3.460 . 3.660 2.798 2.668 2.885 . 0 0 "[ . 1 . 2]" 1
569 2 36 GLU QG 2 37 ALA H 4.580 . 4.780 3.806 2.568 4.474 . 0 0 "[ . 1 . 2]" 1
570 1 36 GLU QG 1 37 ALA H 4.580 . 4.780 3.098 2.215 4.372 . 0 0 "[ . 1 . 2]" 1
571 2 37 ALA H 2 37 ALA MB 3.020 . 3.220 2.009 1.913 2.148 . 0 0 "[ . 1 . 2]" 1
572 1 37 ALA H 1 37 ALA MB 3.020 . 3.220 2.014 1.921 2.149 . 0 0 "[ . 1 . 2]" 1
573 2 39 GLN H 2 40 TRP H 3.390 . 3.590 2.739 2.649 2.806 . 0 0 "[ . 1 . 2]" 1
574 1 39 GLN H 1 40 TRP H 3.390 . 3.590 2.673 2.477 2.798 . 0 0 "[ . 1 . 2]" 1
575 2 40 TRP H 2 40 TRP HB2 3.090 . 3.290 2.446 2.132 2.761 . 0 0 "[ . 1 . 2]" 1
576 1 40 TRP H 1 40 TRP HB2 3.090 . 3.290 2.418 2.022 3.055 . 0 0 "[ . 1 . 2]" 1
577 2 39 GLN QB 2 40 TRP H 3.260 . 3.460 2.982 2.863 3.125 . 0 0 "[ . 1 . 2]" 1
578 1 39 GLN QB 1 40 TRP H 3.260 . 3.460 2.878 2.679 3.084 . 0 0 "[ . 1 . 2]" 1
579 2 26 CYS H 2 27 GLU H 3.480 . 3.680 2.517 2.476 2.619 . 0 0 "[ . 1 . 2]" 1
580 1 26 CYS H 1 27 GLU H 3.480 . 3.680 2.543 2.473 2.653 . 0 0 "[ . 1 . 2]" 1
581 2 27 GLU H 2 28 GLN H 3.450 . 3.650 2.766 2.635 2.856 . 0 0 "[ . 1 . 2]" 1
582 1 27 GLU H 1 28 GLN H 3.450 . 3.650 2.762 2.665 2.881 . 0 0 "[ . 1 . 2]" 1
583 2 23 CYS HA 2 27 GLU H 4.980 . 5.180 4.801 4.616 4.936 . 0 0 "[ . 1 . 2]" 1
584 1 23 CYS HA 1 27 GLU H 4.980 . 5.180 4.850 4.710 4.985 . 0 0 "[ . 1 . 2]" 1
585 2 27 GLU H 2 27 GLU HA 2.840 . 3.040 2.363 2.359 2.365 . 0 0 "[ . 1 . 2]" 1
586 1 27 GLU H 1 27 GLU HA 2.840 . 3.040 2.363 2.360 2.365 . 0 0 "[ . 1 . 2]" 1
587 2 26 CYS HB2 2 27 GLU H 4.430 . 4.630 3.044 2.946 3.131 . 0 0 "[ . 1 . 2]" 1
588 1 26 CYS HB2 1 27 GLU H 4.430 . 4.630 3.044 2.933 3.132 . 0 0 "[ . 1 . 2]" 1
589 2 40 TRP HB3 2 41 PHE H 3.930 . 4.130 2.783 2.458 3.184 . 0 0 "[ . 1 . 2]" 1
590 1 40 TRP HB3 1 41 PHE H 3.930 . 4.130 2.719 2.261 3.260 . 0 0 "[ . 1 . 2]" 1
591 2 41 PHE H 2 42 LEU MD2 4.750 . 4.950 3.863 3.749 4.047 . 0 0 "[ . 1 . 2]" 1
592 1 41 PHE H 1 42 LEU MD1 4.750 . 4.950 4.238 3.705 4.767 . 0 0 "[ . 1 . 2]" 1
593 2 49 LEU H 2 50 ALA H 2.980 . 3.180 2.607 2.397 2.739 . 0 0 "[ . 1 . 2]" 1
594 1 49 LEU H 1 50 ALA H 2.980 . 3.180 2.614 2.412 2.735 . 0 0 "[ . 1 . 2]" 1
595 2 48 PRO HA 2 49 LEU H 2.750 . 2.950 2.293 2.259 2.364 . 0 0 "[ . 1 . 2]" 1
596 1 48 PRO HA 1 49 LEU H 2.750 . 2.950 2.302 2.255 2.470 . 0 0 "[ . 1 . 2]" 1
597 2 49 LEU H 2 49 LEU MD2 4.420 . 4.620 3.603 3.266 3.834 . 0 0 "[ . 1 . 2]" 1
598 1 49 LEU H 1 49 LEU MD2 4.420 . 4.620 3.652 3.295 4.034 . 0 0 "[ . 1 . 2]" 1
599 2 50 ALA HA 2 51 GLU H 2.870 . 3.070 2.460 2.211 3.139 0.069 19 0 "[ . 1 . 2]" 1
600 1 50 ALA HA 1 51 GLU H 3.120 . 3.320 2.432 2.216 2.765 . 0 0 "[ . 1 . 2]" 1
601 2 51 GLU H 2 51 GLU QG 4.380 . 4.580 3.395 1.970 4.118 . 0 0 "[ . 1 . 2]" 1
602 1 51 GLU H 1 51 GLU QG 4.690 . 4.890 3.508 1.979 4.258 . 0 0 "[ . 1 . 2]" 1
603 2 50 ALA MB 2 51 GLU H 3.220 . 3.420 2.799 2.035 3.478 0.058 19 0 "[ . 1 . 2]" 1
604 1 50 ALA MB 1 51 GLU H 3.450 . 3.650 2.669 1.999 3.222 . 0 0 "[ . 1 . 2]" 1
605 2 41 PHE H 2 42 LEU H 3.290 . 3.490 2.559 2.397 2.728 . 0 0 "[ . 1 . 2]" 1
606 1 41 PHE H 1 42 LEU H 3.290 . 3.490 2.521 2.289 2.887 . 0 0 "[ . 1 . 2]" 1
607 2 39 GLN HA 2 42 LEU H 4.280 . 4.480 3.963 3.699 4.111 . 0 0 "[ . 1 . 2]" 1
608 1 39 GLN HA 1 42 LEU H 4.280 . 4.480 3.802 3.466 4.078 . 0 0 "[ . 1 . 2]" 1
609 2 42 LEU H 2 42 LEU MD2 3.240 . 3.440 3.146 3.024 3.250 . 0 0 "[ . 1 . 2]" 1
610 1 42 LEU H 1 42 LEU MD1 3.240 . 3.440 2.534 1.876 3.230 . 0 0 "[ . 1 . 2]" 1
611 2 16 LYS H 2 16 LYS HA 2.670 . 2.870 2.348 2.345 2.351 . 0 0 "[ . 1 . 2]" 1
612 1 16 LYS H 1 16 LYS HA 2.670 . 2.870 2.349 2.347 2.352 . 0 0 "[ . 1 . 2]" 1
613 2 12 CYS HB3 2 16 LYS H 3.050 . 3.250 2.190 2.103 2.244 . 0 0 "[ . 1 . 2]" 1
614 1 12 CYS HB3 1 16 LYS H 3.050 . 3.250 2.216 2.182 2.248 . 0 0 "[ . 1 . 2]" 1
615 2 22 TRP HE1 2 23 CYS H 5.500 . 5.700 5.283 4.538 5.504 . 0 0 "[ . 1 . 2]" 1
616 1 22 TRP HE1 1 23 CYS H 5.500 . 5.700 5.063 4.254 5.426 . 0 0 "[ . 1 . 2]" 1
617 2 23 CYS H 2 27 GLU H 4.830 . 5.030 4.717 4.497 4.851 . 0 0 "[ . 1 . 2]" 1
618 1 23 CYS H 1 27 GLU H 4.830 . 5.030 4.679 4.486 4.838 . 0 0 "[ . 1 . 2]" 1
619 2 23 CYS H 2 28 GLN H 4.150 . 4.350 3.214 2.861 3.547 . 0 0 "[ . 1 . 2]" 1
620 1 23 CYS H 1 28 GLN H 4.150 . 4.350 3.170 2.929 3.518 . 0 0 "[ . 1 . 2]" 1
621 2 22 TRP HA 2 23 CYS H 3.170 . 3.370 2.240 2.210 2.286 . 0 0 "[ . 1 . 2]" 1
622 1 22 TRP HA 1 23 CYS H 3.170 . 3.370 2.264 2.229 2.324 . 0 0 "[ . 1 . 2]" 1
623 2 23 CYS H 2 23 CYS HB3 3.790 . 3.990 3.314 2.627 3.466 . 0 0 "[ . 1 . 2]" 1
624 1 23 CYS H 1 23 CYS HB3 3.790 . 3.990 3.314 3.078 3.456 . 0 0 "[ . 1 . 2]" 1
625 2 23 CYS H 2 23 CYS HB2 3.790 . 3.990 2.058 1.963 2.391 . 0 0 "[ . 1 . 2]" 1
626 1 23 CYS H 1 23 CYS HB2 3.790 . 3.990 2.011 1.950 2.097 . 0 0 "[ . 1 . 2]" 1
627 2 23 CYS H 2 46 ALA MB 4.700 . 4.900 3.709 3.430 4.108 . 0 0 "[ . 1 . 2]" 1
628 1 23 CYS H 1 46 ALA MB 4.700 . 4.900 3.834 3.334 4.342 . 0 0 "[ . 1 . 2]" 1
629 2 50 ALA H 2 50 ALA HA 2.940 . 3.140 2.837 2.367 2.961 . 0 0 "[ . 1 . 2]" 1
630 1 50 ALA H 1 50 ALA HA 2.940 . 3.140 2.878 2.791 2.994 . 0 0 "[ . 1 . 2]" 1
631 2 50 ALA H 2 50 ALA MB 2.480 . 2.680 2.061 1.909 2.617 . 0 0 "[ . 1 . 2]" 1
632 1 50 ALA H 1 50 ALA MB 2.480 . 2.680 2.053 1.918 2.227 . 0 0 "[ . 1 . 2]" 1
633 2 36 GLU H 2 36 GLU QG 3.850 . 4.050 3.118 1.990 3.926 . 0 0 "[ . 1 . 2]" 1
634 1 36 GLU H 1 36 GLU QG 3.850 . 4.050 3.804 3.509 3.948 . 0 0 "[ . 1 . 2]" 1
635 2 42 LEU HA 2 43 LYS H 2.980 . 3.180 3.056 3.006 3.096 . 0 0 "[ . 1 . 2]" 1
636 1 42 LEU HA 1 43 LYS H 2.980 . 3.180 2.600 2.494 2.748 . 0 0 "[ . 1 . 2]" 1
637 2 42 LEU MD1 2 43 LYS H 4.530 . 4.730 1.987 1.906 2.095 . 0 0 "[ . 1 . 2]" 1
638 1 42 LEU MD2 1 43 LYS H 4.530 . 4.730 4.276 4.027 4.535 . 0 0 "[ . 1 . 2]" 1
639 2 12 CYS H 2 19 ALA H 3.660 . 3.860 3.568 3.390 3.689 . 0 0 "[ . 1 . 2]" 1
640 1 12 CYS H 1 19 ALA H 3.660 . 3.860 3.653 3.562 3.711 . 0 0 "[ . 1 . 2]" 1
641 2 19 ALA H 2 31 CYS HA 4.360 . 4.560 4.293 4.083 4.370 . 0 0 "[ . 1 . 2]" 1
642 1 19 ALA H 1 31 CYS HA 4.360 . 4.560 4.321 4.196 4.376 . 0 0 "[ . 1 . 2]" 1
643 1 19 ALA H 2 18 SER HA 2.590 . 2.790 1.962 1.911 2.135 . 0 0 "[ . 1 . 2]" 1
644 1 18 SER HA 2 19 ALA H 2.590 . 2.790 2.095 1.927 2.416 . 0 0 "[ . 1 . 2]" 1
645 2 19 ALA H 2 19 ALA MB 2.760 . 2.960 2.411 2.161 2.632 . 0 0 "[ . 1 . 2]" 1
646 1 19 ALA H 1 19 ALA MB 2.760 . 2.960 2.544 2.476 2.635 . 0 0 "[ . 1 . 2]" 1
647 2 35 PHE HA 2 39 GLN H 5.100 . 5.300 4.212 3.807 4.405 . 0 0 "[ . 1 . 2]" 1
648 1 35 PHE HA 1 39 GLN H 5.100 . 5.300 4.081 3.808 4.276 . 0 0 "[ . 1 . 2]" 1
649 2 38 HIS HB2 2 39 GLN H 4.270 . 4.470 3.256 2.955 3.520 . 0 0 "[ . 1 . 2]" 1
650 1 38 HIS HB3 1 39 GLN H 4.630 . 4.830 2.191 2.036 2.484 . 0 0 "[ . 1 . 2]" 1
651 2 38 HIS HB3 2 39 GLN H 4.630 . 4.830 2.187 2.060 2.518 . 0 0 "[ . 1 . 2]" 1
652 1 38 HIS HB2 1 39 GLN H 4.630 . 4.830 3.381 3.139 3.543 . 0 0 "[ . 1 . 2]" 1
653 2 39 GLN H 2 39 GLN QB 3.450 . 3.650 1.989 1.924 2.150 . 0 0 "[ . 1 . 2]" 1
654 1 39 GLN H 1 39 GLN QB 3.450 . 3.650 2.068 1.927 2.261 . 0 0 "[ . 1 . 2]" 1
655 2 39 GLN H 2 42 LEU MD2 5.500 . 5.700 5.426 5.277 5.516 . 0 0 "[ . 1 . 2]" 1
656 1 39 GLN H 1 42 LEU MD1 5.500 . 5.700 4.408 4.226 4.615 . 0 0 "[ . 1 . 2]" 1
657 2 10 ALA HA 2 11 VAL H 2.840 . 3.040 2.692 2.333 2.873 . 0 0 "[ . 1 . 2]" 1
658 1 10 ALA HA 1 11 VAL H 2.840 . 3.040 2.558 2.355 2.780 . 0 0 "[ . 1 . 2]" 1
659 1 8 ALA MB 1 11 VAL H 4.560 . 4.760 7.072 3.631 8.047 3.287 12 19 "[*****-**** +********]" 1
660 2 5 ILE HA 2 6 VAL H 2.590 . 2.790 2.383 2.211 2.705 . 0 0 "[ . 1 . 2]" 1
661 1 5 ILE HA 1 6 VAL H 2.770 . 2.970 2.338 2.211 2.608 . 0 0 "[ . 1 . 2]" 1
662 2 14 ARG H 2 15 CYS H 3.160 . 3.360 2.427 2.274 2.619 . 0 0 "[ . 1 . 2]" 1
663 1 14 ARG H 1 15 CYS H 3.160 . 3.360 2.413 2.282 2.539 . 0 0 "[ . 1 . 2]" 1
664 2 15 CYS H 2 16 LYS H 2.790 . 2.990 2.444 2.162 2.560 . 0 0 "[ . 1 . 2]" 1
665 1 15 CYS H 1 16 LYS H 2.790 . 2.990 2.424 2.288 2.574 . 0 0 "[ . 1 . 2]" 1
666 2 12 CYS HB3 2 15 CYS H 3.050 . 3.250 2.548 2.347 2.648 . 0 0 "[ . 1 . 2]" 1
667 1 12 CYS HB3 1 15 CYS H 3.050 . 3.250 2.559 2.396 2.655 . 0 0 "[ . 1 . 2]" 1
668 2 15 CYS H 2 15 CYS HB2 3.330 . 3.530 2.356 2.115 2.575 . 0 0 "[ . 1 . 2]" 1
669 1 15 CYS H 1 15 CYS HB2 3.330 . 3.530 2.504 2.457 2.569 . 0 0 "[ . 1 . 2]" 1
670 2 5 ILE H 2 5 ILE HB 4.070 . 4.270 2.887 2.115 3.663 . 0 0 "[ . 1 . 2]" 1
671 2 28 GLN QB 2 29 LEU H 3.830 . 4.030 2.767 2.589 3.025 . 0 0 "[ . 1 . 2]" 1
672 1 28 GLN QB 1 29 LEU H 3.830 . 4.030 2.801 2.558 3.083 . 0 0 "[ . 1 . 2]" 1
673 2 5 ILE H 2 5 ILE MG 4.210 . 4.410 2.999 1.926 4.017 . 0 0 "[ . 1 . 2]" 1
674 1 7 ASP H 1 9 GLN QE 5.500 . 5.700 7.317 4.350 10.256 4.556 18 16 "[*** **** *** ** *+-*]" 1
675 1 8 ALA H 1 9 GLN QE . . 4.950 5.338 3.037 7.824 2.874 6 9 "[ .+*- *** *.* * 2]" 1
676 2 7 ASP HA 2 8 ALA H 2.710 . 2.910 3.314 2.844 3.592 0.682 18 11 "[ *** *1 *-*.**+ *]" 1
677 1 6 VAL HB 1 7 ASP H 3.750 . 3.950 3.638 1.974 4.491 0.541 18 2 "[ . - 1 . + 2]" 1
678 2 8 ALA H 2 8 ALA MB 2.880 . 3.080 2.660 2.327 2.824 . 0 0 "[ . 1 . 2]" 1
679 1 8 ALA H 1 8 ALA MB 3.280 . 3.480 2.244 1.917 2.763 . 0 0 "[ . 1 . 2]" 1
680 2 32 ALA H 2 33 LYS H 3.430 . 3.630 2.833 2.704 2.898 . 0 0 "[ . 1 . 2]" 1
681 1 32 ALA H 1 33 LYS H 3.430 . 3.630 2.856 2.820 2.908 . 0 0 "[ . 1 . 2]" 1
682 2 33 LYS H 2 33 LYS HA 2.900 . 3.100 2.901 2.879 2.912 . 0 0 "[ . 1 . 2]" 1
683 1 33 LYS H 1 33 LYS HA 2.900 . 3.100 2.893 2.861 2.910 . 0 0 "[ . 1 . 2]" 1
684 2 33 LYS H 2 33 LYS HB2 3.500 . 3.700 2.226 1.963 2.971 . 0 0 "[ . 1 . 2]" 1
685 1 33 LYS H 1 33 LYS HB2 3.500 . 3.700 2.187 1.949 2.868 . 0 0 "[ . 1 . 2]" 1
686 2 32 ALA MB 2 33 LYS H 3.050 . 3.250 2.613 2.412 2.807 . 0 0 "[ . 1 . 2]" 1
687 1 32 ALA MB 1 33 LYS H 3.050 . 3.250 2.691 2.487 2.839 . 0 0 "[ . 1 . 2]" 1
688 2 28 GLN HA 2 29 LEU H 3.050 . 3.250 2.396 2.296 2.447 . 0 0 "[ . 1 . 2]" 1
689 1 28 GLN HA 1 29 LEU H 3.050 . 3.250 2.373 2.309 2.442 . 0 0 "[ . 1 . 2]" 1
690 2 28 GLN QG 2 29 LEU H 3.960 . 4.160 3.396 2.741 3.869 . 0 0 "[ . 1 . 2]" 1
691 1 28 GLN QG 1 29 LEU H 3.960 . 4.160 3.519 2.987 3.968 . 0 0 "[ . 1 . 2]" 1
692 2 29 LEU H 2 29 LEU HB2 2.970 . 3.170 2.368 2.184 2.637 . 0 0 "[ . 1 . 2]" 1
693 1 29 LEU H 1 29 LEU HB2 2.970 . 3.170 2.329 2.210 2.505 . 0 0 "[ . 1 . 2]" 1
694 2 29 LEU H 2 29 LEU HG 3.590 . 3.790 2.642 1.942 3.419 . 0 0 "[ . 1 . 2]" 1
695 1 29 LEU H 1 29 LEU HG 3.590 . 3.790 2.894 2.507 3.349 . 0 0 "[ . 1 . 2]" 1
696 2 10 ALA H 2 10 ALA MB 2.830 . 3.030 2.529 1.937 2.790 . 0 0 "[ . 1 . 2]" 1
697 1 10 ALA H 1 10 ALA MB 2.830 . 3.030 2.306 1.956 2.744 . 0 0 "[ . 1 . 2]" 1
698 1 8 ALA HA 1 9 GLN H 2.540 . 2.740 3.106 2.708 3.566 0.826 14 5 "[- .* * +. * 2]" 1
699 2 9 GLN H 2 9 GLN QG 3.490 . 3.690 3.084 1.938 3.833 0.143 4 0 "[ . 1 . 2]" 1
700 1 9 GLN H 1 9 GLN QG 3.820 . 4.020 2.721 1.936 3.499 . 0 0 "[ . 1 . 2]" 1
701 2 8 ALA MB 2 9 GLN H 3.680 . 3.880 3.478 2.771 3.699 . 0 0 "[ . 1 . 2]" 1
702 1 8 ALA MB 1 9 GLN H 4.050 . 4.250 3.378 2.542 3.718 . 0 0 "[ . 1 . 2]" 1
703 2 19 ALA HA 2 20 ASP H 3.080 . 3.280 2.375 2.208 2.643 . 0 0 "[ . 1 . 2]" 1
704 1 19 ALA HA 1 20 ASP H 3.080 . 3.280 2.258 2.214 2.423 . 0 0 "[ . 1 . 2]" 1
705 2 20 ASP H 2 21 PHE QB 3.810 . 4.010 3.338 3.237 3.442 . 0 0 "[ . 1 . 2]" 1
706 1 20 ASP H 1 21 PHE QB 3.810 . 4.010 3.368 3.239 3.470 . 0 0 "[ . 1 . 2]" 1
707 1 20 ASP H 2 32 ALA MB 4.370 . 4.570 2.793 2.405 3.070 . 0 0 "[ . 1 . 2]" 1
708 1 32 ALA MB 2 20 ASP H 4.370 . 4.570 2.920 2.224 3.565 . 0 0 "[ . 1 . 2]" 1
709 2 19 ALA MB 2 20 ASP H 3.210 . 3.410 2.769 2.096 3.253 . 0 0 "[ . 1 . 2]" 1
710 1 19 ALA MB 1 20 ASP H 3.210 . 3.410 3.032 2.570 3.210 . 0 0 "[ . 1 . 2]" 1
711 2 38 HIS H 2 38 HIS HB3 3.660 . 3.860 2.890 2.604 3.216 . 0 0 "[ . 1 . 2]" 1
712 1 38 HIS H 1 38 HIS HB2 3.660 . 3.860 2.130 1.978 2.301 . 0 0 "[ . 1 . 2]" 1
713 2 37 ALA MB 2 38 HIS H 3.530 . 3.730 2.483 2.241 2.669 . 0 0 "[ . 1 . 2]" 1
714 1 37 ALA MB 1 38 HIS H 3.530 . 3.730 2.610 2.396 2.811 . 0 0 "[ . 1 . 2]" 1
715 2 12 CYS H 2 17 GLU H 3.650 . 3.850 3.239 3.082 3.324 . 0 0 "[ . 1 . 2]" 1
716 1 12 CYS H 1 17 GLU H 3.650 . 3.850 3.228 3.108 3.327 . 0 0 "[ . 1 . 2]" 1
717 2 17 GLU H 2 18 SER H 4.450 . 4.650 4.394 4.384 4.405 . 0 0 "[ . 1 . 2]" 1
718 1 17 GLU H 1 18 SER H 4.450 . 4.650 4.395 4.386 4.403 . 0 0 "[ . 1 . 2]" 1
719 2 16 LYS H 2 17 GLU H 3.280 . 3.480 2.695 2.665 2.731 . 0 0 "[ . 1 . 2]" 1
720 1 16 LYS H 1 17 GLU H 3.280 . 3.480 2.683 2.666 2.699 . 0 0 "[ . 1 . 2]" 1
721 2 16 LYS HA 2 17 GLU H 3.490 . 3.690 3.225 3.178 3.268 . 0 0 "[ . 1 . 2]" 1
722 1 16 LYS HA 1 17 GLU H 3.490 . 3.690 3.214 3.168 3.241 . 0 0 "[ . 1 . 2]" 1
723 2 12 CYS HB3 2 17 GLU H 3.180 . 3.380 2.636 2.509 2.732 . 0 0 "[ . 1 . 2]" 1
724 1 12 CYS HB3 1 17 GLU H 3.180 . 3.380 2.564 2.468 2.679 . 0 0 "[ . 1 . 2]" 1
725 2 17 GLU H 2 17 GLU HG2 3.110 . 3.310 2.474 2.351 2.701 . 0 0 "[ . 1 . 2]" 1
726 1 17 GLU H 1 17 GLU HG2 3.110 . 3.310 2.519 2.348 2.705 . 0 0 "[ . 1 . 2]" 1
727 2 15 CYS HB2 2 17 GLU H 3.060 . 3.260 2.676 2.385 3.072 . 0 0 "[ . 1 . 2]" 1
728 1 15 CYS HB2 1 17 GLU H 3.060 . 3.260 2.458 2.391 2.519 . 0 0 "[ . 1 . 2]" 1
729 2 17 GLU H 2 19 ALA MB 4.720 . 4.920 3.874 3.738 3.973 . 0 0 "[ . 1 . 2]" 1
730 1 17 GLU H 1 19 ALA MB 4.720 . 4.920 3.845 3.745 3.962 . 0 0 "[ . 1 . 2]" 1
731 2 11 VAL QG 2 17 GLU H 4.450 . 4.650 3.729 3.664 3.800 . 0 0 "[ . 1 . 2]" 1
732 1 11 VAL QG 1 17 GLU H 4.450 . 4.650 3.759 3.704 3.803 . 0 0 "[ . 1 . 2]" 1
733 2 43 LYS H 2 44 HIS H 4.340 . 4.540 4.165 4.103 4.218 . 0 0 "[ . 1 . 2]" 1
734 1 43 LYS H 1 44 HIS H 4.340 . 4.540 4.324 4.221 4.382 . 0 0 "[ . 1 . 2]" 1
735 2 42 LEU MD2 2 44 HIS H 5.500 . 5.700 5.462 5.288 5.512 . 0 0 "[ . 1 . 2]" 1
736 1 42 LEU MD1 1 44 HIS H 5.500 . 5.700 3.127 2.764 3.637 . 0 0 "[ . 1 . 2]" 1
737 2 39 GLN HE22 2 46 ALA H 5.020 . 5.220 4.795 4.075 5.022 . 0 0 "[ . 1 . 2]" 1
738 1 39 GLN QE 1 46 ALA H . . 4.580 3.690 3.210 4.351 . 0 0 "[ . 1 . 2]" 1
739 2 39 GLN HE21 2 46 ALA H 5.020 . 5.220 3.900 3.320 4.773 . 0 0 "[ . 1 . 2]" 1
740 2 45 GLU HA 2 46 ALA H 2.530 . 2.730 2.225 2.204 2.267 . 0 0 "[ . 1 . 2]" 1
741 1 45 GLU HA 1 46 ALA H 2.530 . 2.730 2.235 2.211 2.261 . 0 0 "[ . 1 . 2]" 1
742 2 46 ALA H 2 47 ARG QD 5.490 . 5.690 5.241 4.693 5.489 . 0 0 "[ . 1 . 2]" 1
743 1 46 ALA H 1 47 ARG QD 5.490 . 5.690 5.015 3.839 5.495 . 0 0 "[ . 1 . 2]" 1
744 2 46 ALA H 2 46 ALA MB 3.110 . 3.310 2.347 2.147 2.525 . 0 0 "[ . 1 . 2]" 1
745 1 46 ALA H 1 46 ALA MB 3.110 . 3.310 2.406 2.248 2.632 . 0 0 "[ . 1 . 2]" 1
746 1 4 GLN H 1 5 ILE HA 5.400 . 5.600 4.978 4.123 5.569 . 0 0 "[ . 1 . 2]" 1
747 2 3 ARG H 2 3 ARG QD 5.500 . 5.700 4.365 2.819 4.970 . 0 0 "[ . 1 . 2]" 1
748 1 3 ARG H 1 3 ARG QD 5.500 . 5.700 4.269 2.072 5.067 . 0 0 "[ . 1 . 2]" 1
749 1 3 ARG QD 1 4 GLN H 5.500 . 5.700 5.037 3.195 6.063 0.363 16 0 "[ . 1 . 2]" 1
750 2 3 ARG HB3 2 4 GLN H 5.320 . 5.520 3.253 2.052 4.554 . 0 0 "[ . 1 . 2]" 1
751 1 3 ARG HB3 1 4 GLN H 5.500 . 5.700 3.861 2.004 4.440 . 0 0 "[ . 1 . 2]" 1
752 2 3 ARG HB2 2 4 GLN H 5.320 . 5.520 3.807 2.325 4.657 . 0 0 "[ . 1 . 2]" 1
753 1 3 ARG HB2 1 4 GLN H 5.500 . 5.700 4.306 3.412 4.690 . 0 0 "[ . 1 . 2]" 1
754 2 25 GLU H 2 26 CYS H 3.320 . 3.520 2.661 2.584 2.739 . 0 0 "[ . 1 . 2]" 1
755 1 25 GLU H 1 26 CYS H 3.320 . 3.520 2.656 2.521 2.782 . 0 0 "[ . 1 . 2]" 1
756 2 24 PHE H 2 25 GLU H 3.170 . 3.370 2.583 2.474 2.727 . 0 0 "[ . 1 . 2]" 1
757 1 24 PHE H 1 25 GLU H 3.170 . 3.370 2.581 2.430 2.743 . 0 0 "[ . 1 . 2]" 1
758 2 23 CYS HA 2 25 GLU H 4.100 . 4.300 4.027 3.896 4.107 . 0 0 "[ . 1 . 2]" 1
759 1 23 CYS HA 1 25 GLU H 4.100 . 4.300 4.036 3.888 4.115 . 0 0 "[ . 1 . 2]" 1
760 2 25 GLU H 2 25 GLU HB3 3.750 . 3.950 3.105 2.026 3.544 . 0 0 "[ . 1 . 2]" 1
761 1 25 GLU H 1 25 GLU HB3 3.750 . 3.950 3.223 2.881 3.530 . 0 0 "[ . 1 . 2]" 1
762 2 14 ARG H 2 30 LEU HA 5.100 . 5.300 4.731 4.529 4.918 . 0 0 "[ . 1 . 2]" 1
763 1 14 ARG H 1 30 LEU HA 5.100 . 5.300 4.769 4.522 4.870 . 0 0 "[ . 1 . 2]" 1
764 2 12 CYS HA 2 14 ARG H 4.360 . 4.560 3.991 3.812 4.176 . 0 0 "[ . 1 . 2]" 1
765 1 12 CYS HA 1 14 ARG H 4.360 . 4.560 4.082 3.853 4.300 . 0 0 "[ . 1 . 2]" 1
766 2 12 CYS HB3 2 14 ARG H 4.480 . 4.680 3.522 3.408 3.755 . 0 0 "[ . 1 . 2]" 1
767 1 12 CYS HB3 1 14 ARG H 4.480 . 4.680 3.613 3.364 3.919 . 0 0 "[ . 1 . 2]" 1
768 2 14 ARG H 2 14 ARG QB 3.480 . 3.680 2.142 2.043 2.311 . 0 0 "[ . 1 . 2]" 1
769 1 14 ARG H 1 14 ARG QB 3.480 . 3.680 2.136 2.012 2.294 . 0 0 "[ . 1 . 2]" 1
770 2 13 THR MG 2 14 ARG H 4.110 . 4.310 2.096 1.911 3.809 . 0 0 "[ . 1 . 2]" 1
771 1 13 THR MG 1 14 ARG H 4.110 . 4.310 2.329 1.860 3.795 . 0 0 "[ . 1 . 2]" 1
772 2 21 PHE H 2 49 LEU HB2 4.740 . 4.940 4.457 4.091 4.745 . 0 0 "[ . 1 . 2]" 1
773 1 21 PHE H 1 49 LEU HB2 4.740 . 4.940 4.393 3.818 4.735 . 0 0 "[ . 1 . 2]" 1
774 2 21 PHE H 2 49 LEU MD1 4.290 . 4.490 2.566 1.930 3.159 . 0 0 "[ . 1 . 2]" 1
775 1 21 PHE H 1 49 LEU MD1 4.290 . 4.490 2.542 2.194 2.929 . 0 0 "[ . 1 . 2]" 1
776 2 21 PHE H 2 49 LEU MD2 4.290 . 4.490 3.479 2.397 4.304 . 0 0 "[ . 1 . 2]" 1
777 1 21 PHE H 1 49 LEU MD2 4.290 . 4.490 3.551 2.459 4.315 . 0 0 "[ . 1 . 2]" 1
778 2 24 PHE H 2 46 ALA HA 3.630 . 3.830 2.687 2.479 2.941 . 0 0 "[ . 1 . 2]" 1
779 1 24 PHE H 1 46 ALA HA 3.630 . 3.830 2.412 1.993 2.675 . 0 0 "[ . 1 . 2]" 1
780 2 23 CYS HA 2 24 PHE H 3.280 . 3.480 2.219 2.206 2.251 . 0 0 "[ . 1 . 2]" 1
781 1 23 CYS HA 1 24 PHE H 3.280 . 3.480 2.223 2.210 2.254 . 0 0 "[ . 1 . 2]" 1
782 2 18 SER H 2 19 ALA H 3.650 . 3.850 2.717 2.620 2.888 . 0 0 "[ . 1 . 2]" 1
783 1 18 SER H 1 19 ALA H 3.650 . 3.850 2.769 2.657 2.877 . 0 0 "[ . 1 . 2]" 1
784 2 18 SER H 2 19 ALA MB 4.450 . 4.650 4.322 4.227 4.394 . 0 0 "[ . 1 . 2]" 1
785 1 18 SER H 1 19 ALA MB 4.450 . 4.650 4.355 4.312 4.396 . 0 0 "[ . 1 . 2]" 1
786 2 11 VAL QG 2 18 SER H 3.790 . 3.990 3.244 2.904 3.490 . 0 0 "[ . 1 . 2]" 1
787 1 11 VAL QG 1 18 SER H 3.790 . 3.990 3.408 3.246 3.495 . 0 0 "[ . 1 . 2]" 1
788 2 46 ALA HA 2 47 ARG H 3.000 . 3.200 2.313 2.234 2.431 . 0 0 "[ . 1 . 2]" 1
789 1 46 ALA HA 1 47 ARG H 3.000 . 3.200 2.345 2.241 2.432 . 0 0 "[ . 1 . 2]" 1
790 2 47 ARG H 2 47 ARG QD 4.480 . 4.680 4.059 3.514 4.295 . 0 0 "[ . 1 . 2]" 1
791 1 47 ARG H 1 47 ARG QD 4.480 . 4.680 4.120 3.427 4.491 . 0 0 "[ . 1 . 2]" 1
792 2 47 ARG H 2 47 ARG QG 3.260 . 3.460 2.654 2.120 3.002 . 0 0 "[ . 1 . 2]" 1
793 1 47 ARG H 1 47 ARG QG 3.260 . 3.460 2.771 2.225 3.183 . 0 0 "[ . 1 . 2]" 1
794 2 46 ALA MB 2 47 ARG H 3.180 . 3.380 2.902 2.697 3.162 . 0 0 "[ . 1 . 2]" 1
795 1 46 ALA MB 1 47 ARG H 3.180 . 3.380 2.806 2.541 3.140 . 0 0 "[ . 1 . 2]" 1
796 2 21 PHE HA 2 22 TRP H 3.150 . 3.350 2.293 2.247 2.364 . 0 0 "[ . 1 . 2]" 1
797 1 21 PHE HA 1 22 TRP H 3.150 . 3.350 2.306 2.256 2.383 . 0 0 "[ . 1 . 2]" 1
798 2 21 PHE QB 2 22 TRP H 3.250 . 3.450 3.025 2.837 3.137 . 0 0 "[ . 1 . 2]" 1
799 1 21 PHE QB 1 22 TRP H 3.250 . 3.450 2.987 2.781 3.127 . 0 0 "[ . 1 . 2]" 1
800 2 22 TRP H 2 46 ALA MB 3.840 . 4.040 3.327 3.103 3.524 . 0 0 "[ . 1 . 2]" 1
801 1 22 TRP H 1 46 ALA MB 3.840 . 4.040 3.431 2.981 3.835 . 0 0 "[ . 1 . 2]" 1
802 2 30 LEU H 2 31 CYS H 4.520 . 4.720 4.352 4.270 4.414 . 0 0 "[ . 1 . 2]" 1
803 1 30 LEU H 1 31 CYS H 4.520 . 4.720 4.340 4.268 4.460 . 0 0 "[ . 1 . 2]" 1
804 2 29 LEU HA 2 30 LEU H 2.760 . 2.960 2.334 2.271 2.421 . 0 0 "[ . 1 . 2]" 1
805 1 29 LEU HA 1 30 LEU H 2.760 . 2.960 2.327 2.262 2.400 . 0 0 "[ . 1 . 2]" 1
806 2 30 LEU H 2 30 LEU HB2 3.050 . 3.250 2.613 2.499 2.693 . 0 0 "[ . 1 . 2]" 1
807 1 30 LEU H 1 30 LEU HB2 3.050 . 3.250 2.606 2.520 2.687 . 0 0 "[ . 1 . 2]" 1
808 2 19 ALA MB 2 30 LEU H 3.210 . 3.410 3.249 3.157 3.345 . 0 0 "[ . 1 . 2]" 1
809 1 19 ALA MB 1 30 LEU H 3.210 . 3.410 3.224 3.124 3.272 . 0 0 "[ . 1 . 2]" 1
810 2 12 CYS H 2 18 SER H 5.000 . 5.200 5.043 4.978 5.099 . 0 0 "[ . 1 . 2]" 1
811 1 12 CYS H 1 18 SER H 5.000 . 5.200 5.015 4.885 5.070 . 0 0 "[ . 1 . 2]" 1
812 2 12 CYS H 2 31 CYS HA 4.550 . 4.750 4.273 4.033 4.500 . 0 0 "[ . 1 . 2]" 1
813 1 12 CYS H 1 31 CYS HA 4.550 . 4.750 4.445 4.319 4.537 . 0 0 "[ . 1 . 2]" 1
814 2 11 VAL HA 2 12 CYS H 2.710 . 2.910 2.388 2.382 2.394 . 0 0 "[ . 1 . 2]" 1
815 1 11 VAL HA 1 12 CYS H 2.710 . 2.910 2.386 2.373 2.397 . 0 0 "[ . 1 . 2]" 1
816 2 12 CYS H 2 12 CYS HB3 2.980 . 3.180 2.668 2.611 2.760 . 0 0 "[ . 1 . 2]" 1
817 1 12 CYS H 1 12 CYS HB3 2.980 . 3.180 2.692 2.661 2.757 . 0 0 "[ . 1 . 2]" 1
818 2 12 CYS H 2 12 CYS HB2 3.090 . 3.290 2.246 2.190 2.288 . 0 0 "[ . 1 . 2]" 1
819 1 12 CYS H 1 12 CYS HB2 3.090 . 3.290 2.235 2.185 2.269 . 0 0 "[ . 1 . 2]" 1
820 2 12 CYS H 2 19 ALA MB 3.290 . 3.490 1.785 1.772 1.819 . 0 0 "[ . 1 . 2]" 1
821 1 12 CYS H 1 19 ALA MB 3.290 . 3.490 1.798 1.772 1.880 . 0 0 "[ . 1 . 2]" 1
822 2 44 HIS HA 2 45 GLU H 3.140 . 3.340 2.357 2.287 2.525 . 0 0 "[ . 1 . 2]" 1
823 1 44 HIS HA 1 45 GLU H 3.140 . 3.340 2.383 2.306 2.518 . 0 0 "[ . 1 . 2]" 1
824 2 44 HIS HB3 2 45 GLU H 4.300 . 4.500 3.412 2.763 3.684 . 0 0 "[ . 1 . 2]" 1
825 1 44 HIS HB3 1 45 GLU H 4.300 . 4.500 3.335 2.784 3.805 . 0 0 "[ . 1 . 2]" 1
826 2 33 LYS H 2 34 CYS H 2.760 . 2.960 2.536 2.484 2.624 . 0 0 "[ . 1 . 2]" 1
827 1 33 LYS H 1 34 CYS H 2.760 . 2.960 2.563 2.502 2.656 . 0 0 "[ . 1 . 2]" 1
828 1 31 CYS HB2 1 34 CYS H 4.180 . 4.380 4.142 4.009 4.216 . 0 0 "[ . 1 . 2]" 1
829 2 35 PHE H 2 36 GLU H 3.290 . 3.490 2.858 2.646 2.989 . 0 0 "[ . 1 . 2]" 1
830 1 35 PHE H 1 36 GLU H 3.290 . 3.490 2.836 2.705 3.012 . 0 0 "[ . 1 . 2]" 1
831 2 35 PHE H 2 35 PHE QB 2.810 . 3.010 2.100 1.958 2.175 . 0 0 "[ . 1 . 2]" 1
832 1 35 PHE H 1 35 PHE QB 2.810 . 3.010 2.138 1.942 2.173 . 0 0 "[ . 1 . 2]" 1
833 2 12 CYS HA 2 31 CYS H 4.160 . 4.360 3.831 3.542 4.134 . 0 0 "[ . 1 . 2]" 1
834 1 12 CYS HA 1 31 CYS H 4.160 . 4.360 3.984 3.823 4.135 . 0 0 "[ . 1 . 2]" 1
835 2 12 CYS HB2 2 31 CYS H 3.790 . 3.990 2.827 2.681 3.097 . 0 0 "[ . 1 . 2]" 1
836 1 12 CYS HB2 1 31 CYS H 3.790 . 3.990 2.887 2.686 3.090 . 0 0 "[ . 1 . 2]" 1
837 2 30 LEU HB2 2 31 CYS H 4.790 . 4.990 4.213 4.054 4.384 . 0 0 "[ . 1 . 2]" 1
838 1 30 LEU HB2 1 31 CYS H 4.790 . 4.990 4.250 4.002 4.351 . 0 0 "[ . 1 . 2]" 1
839 2 19 ALA MB 2 31 CYS H 4.090 . 4.290 3.310 3.045 3.525 . 0 0 "[ . 1 . 2]" 1
840 1 19 ALA MB 1 31 CYS H 4.090 . 4.290 3.235 3.124 3.468 . 0 0 "[ . 1 . 2]" 1
841 2 30 LEU HG 2 31 CYS H 5.150 . 5.350 4.630 4.025 5.019 . 0 0 "[ . 1 . 2]" 1
842 1 30 LEU HG 1 31 CYS H 5.150 . 5.350 4.730 4.190 5.077 . 0 0 "[ . 1 . 2]" 1
843 2 19 ALA HA 2 32 ALA H 4.810 . 5.010 2.879 2.431 3.278 . 0 0 "[ . 1 . 2]" 1
844 1 19 ALA HA 1 32 ALA H 4.810 . 5.010 2.958 2.687 3.313 . 0 0 "[ . 1 . 2]" 1
845 1 31 CYS HB2 1 32 ALA H 4.110 . 4.310 2.611 2.387 2.805 . 0 0 "[ . 1 . 2]" 1
846 2 19 ALA MB 2 32 ALA H 5.500 . 5.700 3.914 3.744 4.194 . 0 0 "[ . 1 . 2]" 1
847 1 19 ALA MB 1 32 ALA H 5.500 . 5.700 3.952 3.794 4.204 . 0 0 "[ . 1 . 2]" 1
848 2 28 GLN HE21 2 30 LEU MD2 5.500 . 5.700 3.912 2.005 5.046 . 0 0 "[ . 1 . 2]" 1
849 1 28 GLN HE21 1 30 LEU MD2 5.500 . 5.700 4.168 2.419 5.290 . 0 0 "[ . 1 . 2]" 1
850 2 28 GLN HE22 2 30 LEU MD2 5.500 . 5.700 4.389 2.790 5.489 . 0 0 "[ . 1 . 2]" 1
851 1 28 GLN HE22 1 30 LEU MD2 5.500 . 5.700 4.501 3.102 5.446 . 0 0 "[ . 1 . 2]" 1
852 1 9 GLN H 1 9 GLN QE 4.860 . 5.060 4.426 2.664 5.887 0.827 6 2 "[ .+ 1 -. 2]" 1
853 1 9 GLN HA 1 9 GLN QE . . 5.010 4.208 2.793 4.902 . 0 0 "[ . 1 . 2]" 1
854 1 8 ALA MB 1 9 GLN QE . . 4.860 5.384 2.641 7.404 2.544 7 11 "[ .*+*-1** *.* ***]" 1
855 2 39 GLN HE22 2 46 ALA MB 4.920 . 5.120 4.699 4.250 4.920 . 0 0 "[ . 1 . 2]" 1
856 1 39 GLN QE 1 46 ALA MB 4.920 . 5.120 3.444 2.711 4.160 . 0 0 "[ . 1 . 2]" 1
857 2 47 ARG HA 2 47 ARG HE 5.500 . 5.700 4.560 3.039 4.919 . 0 0 "[ . 1 . 2]" 1
858 1 47 ARG HA 1 47 ARG HE 5.500 . 5.700 4.640 4.134 5.030 . 0 0 "[ . 1 . 2]" 1
859 2 22 TRP HE1 2 24 PHE H 5.500 . 5.700 4.338 4.105 4.686 . 0 0 "[ . 1 . 2]" 1
860 1 22 TRP HE1 1 24 PHE H 5.500 . 5.700 4.273 4.094 4.442 . 0 0 "[ . 1 . 2]" 1
861 2 22 TRP HE1 2 27 GLU H 4.820 . 5.020 4.303 3.648 4.776 . 0 0 "[ . 1 . 2]" 1
862 1 22 TRP HE1 1 27 GLU H 4.820 . 5.020 4.148 3.340 4.770 . 0 0 "[ . 1 . 2]" 1
863 2 22 TRP HE1 2 23 CYS HA 5.500 . 5.700 5.235 4.842 5.440 . 0 0 "[ . 1 . 2]" 1
864 1 22 TRP HE1 1 23 CYS HA 5.500 . 5.700 5.104 4.887 5.306 . 0 0 "[ . 1 . 2]" 1
865 2 22 TRP HE1 2 24 PHE HA 3.920 . 4.120 2.073 1.947 2.287 . 0 0 "[ . 1 . 2]" 1
866 1 22 TRP HE1 1 24 PHE HA 3.920 . 4.120 2.054 1.949 2.337 . 0 0 "[ . 1 . 2]" 1
867 2 22 TRP HE1 2 27 GLU QG 5.210 . 5.410 4.329 3.604 5.096 . 0 0 "[ . 1 . 2]" 1
868 1 22 TRP HE1 1 27 GLU QG 5.210 . 5.410 4.330 3.736 5.167 . 0 0 "[ . 1 . 2]" 1
869 2 39 GLN HE21 2 46 ALA MB 4.920 . 5.120 4.027 3.289 4.863 . 0 0 "[ . 1 . 2]" 1
870 2 35 PHE H 2 37 ALA H 4.540 . 4.740 4.252 4.037 4.427 . 0 0 "[ . 1 . 2]" 1
871 1 35 PHE H 1 37 ALA H 4.540 . 4.740 4.259 4.073 4.495 . 0 0 "[ . 1 . 2]" 1
872 2 40 TRP H 2 42 LEU H 4.180 . 4.380 3.713 3.606 3.815 . 0 0 "[ . 1 . 2]" 1
873 1 40 TRP H 1 42 LEU H 4.180 . 4.380 3.859 3.532 4.184 . 0 0 "[ . 1 . 2]" 1
874 2 40 TRP H 2 40 TRP HB3 3.090 . 3.290 2.686 2.327 3.075 . 0 0 "[ . 1 . 2]" 1
875 1 40 TRP H 1 40 TRP HB3 3.090 . 3.290 2.618 2.067 3.135 . 0 0 "[ . 1 . 2]" 1
876 2 40 TRP H 2 42 LEU MD2 5.130 . 5.330 5.192 5.158 5.216 . 0 0 "[ . 1 . 2]" 1
877 1 40 TRP H 1 42 LEU MD1 5.130 . 5.330 4.826 4.531 5.130 . 0 0 "[ . 1 . 2]" 1
878 2 24 PHE H 2 27 GLU H 4.690 . 4.890 4.421 4.249 4.530 . 0 0 "[ . 1 . 2]" 1
879 1 24 PHE H 1 27 GLU H 4.690 . 4.890 4.460 4.314 4.619 . 0 0 "[ . 1 . 2]" 1
880 2 40 TRP HB2 2 41 PHE H 3.930 . 4.130 3.684 3.330 3.971 . 0 0 "[ . 1 . 2]" 1
881 1 40 TRP HB2 1 41 PHE H 3.930 . 4.130 3.702 3.352 3.954 . 0 0 "[ . 1 . 2]" 1
882 2 21 PHE HA 2 49 LEU H 3.290 . 3.490 2.897 2.726 3.253 . 0 0 "[ . 1 . 2]" 1
883 1 21 PHE HA 1 49 LEU H 3.290 . 3.490 2.832 2.612 3.026 . 0 0 "[ . 1 . 2]" 1
884 2 22 TRP HB3 2 49 LEU H 5.500 . 5.700 5.147 4.764 5.482 . 0 0 "[ . 1 . 2]" 1
885 1 22 TRP HB3 1 49 LEU H 5.500 . 5.700 5.240 4.788 5.520 . 0 0 "[ . 1 . 2]" 1
886 2 48 PRO HB2 2 49 LEU H 3.310 . 3.510 3.191 2.966 3.325 . 0 0 "[ . 1 . 2]" 1
887 1 48 PRO HB2 1 49 LEU H 3.310 . 3.510 3.171 2.666 3.330 . 0 0 "[ . 1 . 2]" 1
888 2 48 PRO HB3 2 49 LEU H 3.940 . 4.140 3.828 3.701 3.909 . 0 0 "[ . 1 . 2]" 1
889 1 48 PRO HB3 1 49 LEU H 3.940 . 4.140 3.818 3.537 3.910 . 0 0 "[ . 1 . 2]" 1
890 2 42 LEU H 2 42 LEU MD1 4.310 . 4.510 3.949 3.866 4.008 . 0 0 "[ . 1 . 2]" 1
891 1 42 LEU H 1 42 LEU MD2 4.310 . 4.510 3.909 3.657 4.059 . 0 0 "[ . 1 . 2]" 1
892 2 12 CYS H 2 16 LYS H 4.200 . 4.400 4.071 3.946 4.161 . 0 0 "[ . 1 . 2]" 1
893 1 12 CYS H 1 16 LYS H 4.200 . 4.400 4.124 4.068 4.179 . 0 0 "[ . 1 . 2]" 1
894 2 14 ARG H 2 16 LYS H 3.800 . 4.000 3.315 3.223 3.430 . 0 0 "[ . 1 . 2]" 1
895 1 14 ARG H 1 16 LYS H 3.800 . 4.000 3.379 3.260 3.557 . 0 0 "[ . 1 . 2]" 1
896 2 12 CYS HA 2 16 LYS H 4.520 . 4.720 4.401 4.332 4.485 . 0 0 "[ . 1 . 2]" 1
897 1 12 CYS HA 1 16 LYS H 4.520 . 4.720 4.416 4.363 4.469 . 0 0 "[ . 1 . 2]" 1
898 2 12 CYS HB2 2 16 LYS H 3.980 . 4.180 3.931 3.848 3.993 . 0 0 "[ . 1 . 2]" 1
899 1 12 CYS HB2 1 16 LYS H 3.980 . 4.180 3.956 3.905 3.994 . 0 0 "[ . 1 . 2]" 1
900 2 23 CYS H 2 24 PHE H 4.620 . 4.820 4.589 4.541 4.639 . 0 0 "[ . 1 . 2]" 1
901 1 23 CYS H 1 24 PHE H 4.620 . 4.820 4.587 4.495 4.639 . 0 0 "[ . 1 . 2]" 1
902 2 22 TRP HB3 2 23 CYS H 4.550 . 4.750 4.457 4.349 4.550 . 0 0 "[ . 1 . 2]" 1
903 1 22 TRP HB3 1 23 CYS H 4.550 . 4.750 4.412 4.312 4.490 . 0 0 "[ . 1 . 2]" 1
904 2 23 CYS H 2 30 LEU HG 4.920 . 5.120 4.181 3.380 4.923 . 0 0 "[ . 1 . 2]" 1
905 1 23 CYS H 1 30 LEU HG 4.920 . 5.120 4.310 3.512 4.931 . 0 0 "[ . 1 . 2]" 1
906 2 36 GLU H 2 38 HIS H 4.320 . 4.520 4.282 4.146 4.349 . 0 0 "[ . 1 . 2]" 1
907 1 36 GLU H 1 38 HIS H 4.320 . 4.520 4.158 3.967 4.296 . 0 0 "[ . 1 . 2]" 1
908 2 34 CYS HB2 2 36 GLU H 5.490 . 5.690 5.036 4.734 5.306 . 0 0 "[ . 1 . 2]" 1
909 1 34 CYS HB2 1 36 GLU H 5.490 . 5.690 5.162 4.945 5.359 . 0 0 "[ . 1 . 2]" 1
910 2 36 GLU H 2 38 HIS HB2 5.500 . 5.700 5.394 5.048 5.673 . 0 0 "[ . 1 . 2]" 1
911 2 35 PHE QB 2 36 GLU H 3.560 . 3.760 2.462 2.239 2.838 . 0 0 "[ . 1 . 2]" 1
912 1 35 PHE QB 1 36 GLU H 3.560 . 3.760 2.361 2.193 2.689 . 0 0 "[ . 1 . 2]" 1
913 2 43 LYS H 2 44 HIS HA 5.500 . 5.700 4.988 4.822 5.082 . 0 0 "[ . 1 . 2]" 1
914 1 43 LYS H 1 44 HIS HA 5.500 . 5.700 5.154 5.020 5.342 . 0 0 "[ . 1 . 2]" 1
915 2 12 CYS HB2 2 19 ALA H 4.890 . 5.090 4.634 4.518 4.731 . 0 0 "[ . 1 . 2]" 1
916 1 12 CYS HB2 1 19 ALA H 4.890 . 5.090 4.658 4.547 4.762 . 0 0 "[ . 1 . 2]" 1
917 2 17 GLU HB2 2 19 ALA H 5.070 . 5.270 4.817 4.702 4.929 . 0 0 "[ . 1 . 2]" 1
918 1 17 GLU HB2 1 19 ALA H 5.070 . 5.270 4.852 4.746 4.982 . 0 0 "[ . 1 . 2]" 1
919 2 11 VAL H 2 12 CYS H 4.520 . 4.720 4.437 4.401 4.475 . 0 0 "[ . 1 . 2]" 1
920 1 11 VAL H 1 12 CYS H 4.520 . 4.720 4.434 4.409 4.453 . 0 0 "[ . 1 . 2]" 1
921 2 11 VAL H 2 11 VAL HB 4.020 . 4.220 3.785 3.711 3.854 . 0 0 "[ . 1 . 2]" 1
922 1 11 VAL H 1 11 VAL HB 4.020 . 4.220 3.791 3.754 3.837 . 0 0 "[ . 1 . 2]" 1
923 2 5 ILE HB 2 6 VAL H 4.480 . 4.680 3.892 2.240 4.570 . 0 0 "[ . 1 . 2]" 1
924 1 5 ILE HB 1 6 VAL H 4.870 . 5.070 4.027 2.560 4.530 . 0 0 "[ . 1 . 2]" 1
925 2 15 CYS H 2 31 CYS H 5.380 . 5.580 4.946 4.770 5.096 . 0 0 "[ . 1 . 2]" 1
926 1 15 CYS H 1 31 CYS H 5.380 . 5.580 4.974 4.855 5.154 . 0 0 "[ . 1 . 2]" 1
927 2 15 CYS H 2 30 LEU HA 5.500 . 5.700 5.488 5.251 5.577 . 0 0 "[ . 1 . 2]" 1
928 1 15 CYS H 1 30 LEU HA 5.500 . 5.700 5.415 5.185 5.500 . 0 0 "[ . 1 . 2]" 1
929 2 12 CYS HB2 2 15 CYS H 3.970 . 4.170 3.876 3.810 3.954 . 0 0 "[ . 1 . 2]" 1
930 1 12 CYS HB2 1 15 CYS H 3.970 . 4.170 3.909 3.823 3.979 . 0 0 "[ . 1 . 2]" 1
931 2 29 LEU H 2 30 LEU HA 5.450 . 5.650 5.271 5.185 5.330 . 0 0 "[ . 1 . 2]" 1
932 1 29 LEU H 1 30 LEU HA 5.450 . 5.650 5.241 5.161 5.313 . 0 0 "[ . 1 . 2]" 1
933 2 31 CYS HA 2 33 LYS H 4.410 . 4.610 4.339 4.158 4.439 . 0 0 "[ . 1 . 2]" 1
934 1 31 CYS HA 1 33 LYS H 4.410 . 4.610 4.235 4.068 4.420 . 0 0 "[ . 1 . 2]" 1
935 1 31 CYS HB3 1 33 LYS H 4.550 . 4.750 4.369 4.247 4.534 . 0 0 "[ . 1 . 2]" 1
936 2 29 LEU H 2 30 LEU H 4.730 . 4.930 4.625 4.590 4.649 . 0 0 "[ . 1 . 2]" 1
937 1 29 LEU H 1 30 LEU H 4.730 . 4.930 4.618 4.592 4.640 . 0 0 "[ . 1 . 2]" 1
938 2 28 GLN H 2 29 LEU H 4.640 . 4.840 4.499 4.460 4.576 . 0 0 "[ . 1 . 2]" 1
939 1 28 GLN H 1 29 LEU H 4.640 . 4.840 4.491 4.434 4.564 . 0 0 "[ . 1 . 2]" 1
940 2 9 GLN QG 2 10 ALA H 4.620 . 4.820 4.400 3.477 4.868 0.048 18 0 "[ . 1 . 2]" 1
941 1 9 GLN QG 1 10 ALA H 5.110 . 5.310 3.903 3.091 4.562 . 0 0 "[ . 1 . 2]" 1
942 2 7 ASP HA 2 9 GLN H 4.100 . 4.300 5.890 5.140 6.760 2.460 4 20 [***+******-*********] 1
943 2 20 ASP H 2 32 ALA H 5.040 . 5.240 4.299 3.556 4.789 . 0 0 "[ . 1 . 2]" 1
944 1 20 ASP H 1 32 ALA H 5.040 . 5.240 4.246 3.651 4.832 . 0 0 "[ . 1 . 2]" 1
945 1 20 ASP H 2 32 ALA H 5.390 . 5.590 4.434 4.101 4.971 . 0 0 "[ . 1 . 2]" 1
946 1 32 ALA H 2 20 ASP H 5.390 . 5.590 4.494 3.778 5.324 . 0 0 "[ . 1 . 2]" 1
947 2 38 HIS H 2 41 PHE H 4.670 . 4.870 4.442 4.317 4.573 . 0 0 "[ . 1 . 2]" 1
948 1 38 HIS H 1 41 PHE H 4.670 . 4.870 4.555 4.425 4.681 . 0 0 "[ . 1 . 2]" 1
949 2 38 HIS H 2 38 HIS HB2 3.510 . 3.710 2.066 1.943 2.264 . 0 0 "[ . 1 . 2]" 1
950 1 38 HIS H 1 38 HIS HB3 3.660 . 3.860 2.792 2.571 3.040 . 0 0 "[ . 1 . 2]" 1
951 2 15 CYS HA 2 17 GLU H 4.840 . 5.040 4.198 4.154 4.243 . 0 0 "[ . 1 . 2]" 1
952 1 15 CYS HA 1 17 GLU H 4.840 . 5.040 4.187 4.151 4.260 . 0 0 "[ . 1 . 2]" 1
953 2 11 VAL HB 2 17 GLU H 4.030 . 4.230 3.037 2.955 3.128 . 0 0 "[ . 1 . 2]" 1
954 1 11 VAL HB 1 17 GLU H 4.030 . 4.230 3.068 2.968 3.133 . 0 0 "[ . 1 . 2]" 1
955 2 45 GLU H 2 46 ALA H 4.530 . 4.730 4.268 3.925 4.434 . 0 0 "[ . 1 . 2]" 1
956 1 45 GLU H 1 46 ALA H 4.530 . 4.730 4.332 4.130 4.540 . 0 0 "[ . 1 . 2]" 1
957 2 46 ALA H 2 47 ARG H 4.540 . 4.740 4.499 4.411 4.570 . 0 0 "[ . 1 . 2]" 1
958 1 46 ALA H 1 47 ARG H 4.540 . 4.740 4.475 4.334 4.560 . 0 0 "[ . 1 . 2]" 1
959 2 46 ALA H 2 47 ARG QG 4.940 . 5.140 4.773 4.506 4.960 . 0 0 "[ . 1 . 2]" 1
960 1 46 ALA H 1 47 ARG QG 4.940 . 5.140 4.522 4.115 4.888 . 0 0 "[ . 1 . 2]" 1
961 2 25 GLU H 2 27 GLU H 3.920 . 4.120 3.673 3.594 3.771 . 0 0 "[ . 1 . 2]" 1
962 1 25 GLU H 1 27 GLU H 3.920 . 4.120 3.676 3.604 3.766 . 0 0 "[ . 1 . 2]" 1
963 2 25 GLU H 2 25 GLU HB2 3.750 . 3.950 2.147 1.956 3.006 . 0 0 "[ . 1 . 2]" 1
964 1 25 GLU H 1 25 GLU HB2 3.750 . 3.950 2.030 1.944 2.386 . 0 0 "[ . 1 . 2]" 1
965 2 13 THR HB 2 14 ARG H 4.290 . 4.490 3.936 2.797 4.111 . 0 0 "[ . 1 . 2]" 1
966 1 13 THR HB 1 14 ARG H 4.290 . 4.490 3.680 2.572 4.067 . 0 0 "[ . 1 . 2]" 1
967 2 21 PHE H 2 49 LEU H 4.730 . 4.930 4.370 3.967 4.733 . 0 0 "[ . 1 . 2]" 1
968 1 21 PHE H 1 49 LEU H 4.730 . 4.930 4.476 3.947 4.736 . 0 0 "[ . 1 . 2]" 1
969 2 19 ALA MB 2 21 PHE H 3.240 . 3.440 3.049 2.816 3.244 . 0 0 "[ . 1 . 2]" 1
970 1 19 ALA MB 1 21 PHE H 3.240 . 3.440 3.136 3.068 3.197 . 0 0 "[ . 1 . 2]" 1
971 2 24 PHE H 2 47 ARG H 4.300 . 4.500 3.882 3.620 4.190 . 0 0 "[ . 1 . 2]" 1
972 1 24 PHE H 1 47 ARG H 4.300 . 4.500 3.863 3.273 4.305 . 0 0 "[ . 1 . 2]" 1
973 2 22 TRP HD1 2 24 PHE H 4.970 . 5.170 4.714 4.456 4.934 . 0 0 "[ . 1 . 2]" 1
974 1 22 TRP HD1 1 24 PHE H 4.970 . 5.170 4.747 4.551 4.992 . 0 0 "[ . 1 . 2]" 1
975 2 22 TRP HD1 2 47 ARG H 5.500 . 5.700 5.463 5.187 5.545 . 0 0 "[ . 1 . 2]" 1
976 1 22 TRP HD1 1 47 ARG H 5.500 . 5.700 5.454 5.241 5.530 . 0 0 "[ . 1 . 2]" 1
977 2 23 CYS HA 2 47 ARG H 4.210 . 4.410 3.835 3.397 4.163 . 0 0 "[ . 1 . 2]" 1
978 1 23 CYS HA 1 47 ARG H 4.210 . 4.410 3.767 3.440 4.079 . 0 0 "[ . 1 . 2]" 1
979 2 47 ARG H 2 48 PRO HA 5.500 . 5.700 5.352 5.200 5.500 . 0 0 "[ . 1 . 2]" 1
980 1 47 ARG H 1 48 PRO HA 5.500 . 5.700 5.239 5.076 5.447 . 0 0 "[ . 1 . 2]" 1
981 2 47 ARG H 2 48 PRO HD3 5.500 . 5.700 5.017 4.982 5.055 . 0 0 "[ . 1 . 2]" 1
982 1 47 ARG H 1 48 PRO HD3 5.500 . 5.700 4.985 4.905 5.056 . 0 0 "[ . 1 . 2]" 1
983 2 22 TRP H 2 22 TRP HD1 5.200 . 5.400 4.990 4.886 5.117 . 0 0 "[ . 1 . 2]" 1
984 1 22 TRP H 1 22 TRP HD1 5.200 . 5.400 5.032 4.926 5.131 . 0 0 "[ . 1 . 2]" 1
985 2 22 TRP H 2 48 PRO HA 4.280 . 4.480 4.033 3.712 4.263 . 0 0 "[ . 1 . 2]" 1
986 1 22 TRP H 1 48 PRO HA 4.280 . 4.480 3.996 3.573 4.292 . 0 0 "[ . 1 . 2]" 1
987 2 12 CYS HA 2 30 LEU H 4.070 . 4.270 3.452 3.208 3.763 . 0 0 "[ . 1 . 2]" 1
988 1 12 CYS HA 1 30 LEU H 4.070 . 4.270 3.449 3.194 3.720 . 0 0 "[ . 1 . 2]" 1
989 2 30 LEU H 2 30 LEU HG 3.910 . 4.110 3.446 2.922 3.914 . 0 0 "[ . 1 . 2]" 1
990 1 30 LEU H 1 30 LEU HG 3.910 . 4.110 3.334 2.833 3.872 . 0 0 "[ . 1 . 2]" 1
991 2 12 CYS H 2 30 LEU HA 5.370 . 5.570 5.141 4.874 5.357 . 0 0 "[ . 1 . 2]" 1
992 1 12 CYS H 1 30 LEU HA 5.370 . 5.570 5.243 5.085 5.382 . 0 0 "[ . 1 . 2]" 1
993 2 12 CYS H 2 29 LEU HB2 4.720 . 4.920 4.468 3.887 4.743 . 0 0 "[ . 1 . 2]" 1
994 1 12 CYS H 1 29 LEU HB2 4.720 . 4.920 4.332 4.014 4.704 . 0 0 "[ . 1 . 2]" 1
995 2 11 VAL HB 2 12 CYS H 3.020 . 3.220 2.675 2.649 2.694 . 0 0 "[ . 1 . 2]" 1
996 1 11 VAL HB 1 12 CYS H 3.020 . 3.220 2.676 2.657 2.690 . 0 0 "[ . 1 . 2]" 1
997 2 44 HIS HB2 2 45 GLU H 4.300 . 4.500 4.231 4.007 4.347 . 0 0 "[ . 1 . 2]" 1
998 1 44 HIS HB2 1 45 GLU H 4.300 . 4.500 4.197 4.016 4.319 . 0 0 "[ . 1 . 2]" 1
999 2 34 CYS H 2 34 CYS HB2 2.890 . 3.090 2.441 2.180 2.730 . 0 0 "[ . 1 . 2]" 1
1000 1 34 CYS H 1 34 CYS HB2 2.890 . 3.090 2.290 2.187 2.397 . 0 0 "[ . 1 . 2]" 1
1001 2 32 ALA HA 2 35 PHE H 3.770 . 3.970 3.731 3.581 3.821 . 0 0 "[ . 1 . 2]" 1
1002 1 32 ALA HA 1 35 PHE H 3.770 . 3.970 3.584 3.356 3.774 . 0 0 "[ . 1 . 2]" 1
1003 2 31 CYS H 2 33 LYS H 5.040 . 5.240 4.811 4.578 4.980 . 0 0 "[ . 1 . 2]" 1
1004 1 31 CYS H 1 33 LYS H 5.040 . 5.240 4.695 4.457 5.010 . 0 0 "[ . 1 . 2]" 1
1005 2 30 LEU HA 2 31 CYS H 3.210 . 3.410 2.254 2.217 2.305 . 0 0 "[ . 1 . 2]" 1
1006 1 30 LEU HA 1 31 CYS H 3.210 . 3.410 2.241 2.218 2.289 . 0 0 "[ . 1 . 2]" 1
1007 1 31 CYS H 1 31 CYS HB2 4.000 . 4.200 3.553 3.533 3.590 . 0 0 "[ . 1 . 2]" 1
1008 2 31 CYS H 2 34 CYS HB2 3.520 . 3.720 2.128 1.926 2.584 . 0 0 "[ . 1 . 2]" 1
1009 1 31 CYS H 1 34 CYS HB2 3.520 . 3.720 2.392 2.079 2.664 . 0 0 "[ . 1 . 2]" 1
1010 2 32 ALA H 2 34 CYS H 4.410 . 4.610 4.094 3.945 4.418 . 0 0 "[ . 1 . 2]" 1
1011 1 32 ALA H 1 34 CYS H 4.410 . 4.610 4.290 4.195 4.389 . 0 0 "[ . 1 . 2]" 1
1012 2 13 THR MG 2 28 GLN HE22 4.950 . 5.150 3.733 2.254 4.917 . 0 0 "[ . 1 . 2]" 1
1013 1 13 THR MG 1 28 GLN HE22 4.950 . 5.150 3.921 2.475 4.896 . 0 0 "[ . 1 . 2]" 1
1014 2 28 GLN HE22 2 30 LEU MD1 5.500 . 5.700 4.891 3.201 5.494 . 0 0 "[ . 1 . 2]" 1
1015 1 28 GLN HE22 1 30 LEU MD1 5.500 . 5.700 5.016 3.393 5.516 . 0 0 "[ . 1 . 2]" 1
1016 1 17 GLU HB2 2 18 SER H 4.500 . 4.700 4.387 4.197 4.520 . 0 0 "[ . 1 . 2]" 1
1017 1 18 SER H 2 17 GLU HB2 4.500 . 4.700 4.482 4.361 4.587 . 0 0 "[ . 1 . 2]" 1
1018 1 6 VAL HB 1 8 ALA H 3.920 . 4.120 6.033 4.212 6.823 2.703 19 19 "[*******-******* **+*]" 1
1019 1 18 SER HB2 2 19 ALA H 4.650 . 4.850 3.936 3.193 4.678 . 0 0 "[ . 1 . 2]" 1
1020 1 19 ALA H 2 18 SER HB2 4.650 . 4.850 3.612 2.770 4.611 . 0 0 "[ . 1 . 2]" 1
1021 1 32 ALA MB 2 35 PHE QD 4.100 . 4.300 3.201 2.644 3.677 . 0 0 "[ . 1 . 2]" 1
1022 1 35 PHE QD 2 32 ALA MB 4.100 . 4.300 3.186 2.913 3.664 . 0 0 "[ . 1 . 2]" 1
1023 1 32 ALA MB 2 35 PHE QB 4.080 . 4.280 3.875 3.237 4.088 . 0 0 "[ . 1 . 2]" 1
1024 1 35 PHE QB 2 32 ALA MB 4.080 . 4.280 3.892 3.053 4.112 . 0 0 "[ . 1 . 2]" 1
1025 1 6 VAL HB 1 9 GLN QG 4.520 . 4.720 8.500 5.343 10.795 6.075 1 20 [+**************-****] 1
1026 1 8 ALA MB 1 11 VAL QG 3.620 . 3.730 5.855 1.956 6.482 2.752 20 19 "[*****-**** ********+]" 1
1027 1 18 SER HB2 2 11 VAL QG 5.320 . 5.520 4.643 4.233 5.258 . 0 0 "[ . 1 . 2]" 1
1028 1 11 VAL QG 2 18 SER HB2 5.320 . 5.520 4.381 3.577 5.163 . 0 0 "[ . 1 . 2]" 1
1029 1 9 GLN HA 1 11 VAL QG 4.310 . 4.510 3.815 3.189 4.259 . 0 0 "[ . 1 . 2]" 1
1030 2 5 ILE H 2 5 ILE QG 4.560 . 4.760 2.959 1.916 4.033 . 0 0 "[ . 1 . 2]" 1
1031 2 5 ILE HA 2 5 ILE QG 3.630 . 3.830 2.646 2.055 3.330 . 0 0 "[ . 1 . 2]" 1
1032 2 6 VAL H 2 6 VAL QG 3.070 . 3.270 2.143 1.842 2.527 . 0 0 "[ . 1 . 2]" 1
1033 2 6 VAL QG 2 7 ASP H 5.100 . 5.300 2.623 1.917 3.338 . 0 0 "[ . 1 . 2]" 1
1034 2 6 VAL QG 2 7 ASP HA 4.850 . 5.050 4.067 3.493 4.484 . 0 0 "[ . 1 . 2]" 1
1035 2 6 VAL QG 2 7 ASP QB 5.280 . 5.480 3.804 3.094 4.200 . 0 0 "[ . 1 . 2]" 1
1036 2 7 ASP QB 2 9 GLN H 4.160 . 4.360 5.910 4.646 6.537 2.177 2 19 "[*+**-****** ********]" 1
1037 2 10 ALA HA 2 29 LEU QD 3.130 . 3.330 2.155 1.780 2.478 . 0 0 "[ . 1 . 2]" 1
1038 2 10 ALA MB 2 29 LEU QD 3.650 . 3.850 3.299 2.810 3.627 . 0 0 "[ . 1 . 2]" 1
1039 2 10 ALA MB 2 49 LEU QD 3.120 . 3.320 2.266 1.832 2.966 . 0 0 "[ . 1 . 2]" 1
1040 2 11 VAL H 2 29 LEU QD 2.890 . 3.090 1.986 1.784 2.236 . 0 0 "[ . 1 . 2]" 1
1041 2 11 VAL HB 2 16 LYS QB 4.910 . 5.110 4.587 4.544 4.645 . 0 0 "[ . 1 . 2]" 1
1042 1 18 SER QB 2 11 VAL QG 4.620 . 4.820 4.197 3.871 4.583 . 0 0 "[ . 1 . 2]" 1
1043 2 11 VAL QG 2 16 LYS QB 3.890 . 4.090 3.556 3.478 3.642 . 0 0 "[ . 1 . 2]" 1
1044 2 11 VAL QG 2 29 LEU QD 3.670 . 3.870 2.946 2.742 3.131 . 0 0 "[ . 1 . 2]" 1
1045 2 12 CYS HA 2 29 LEU QD 4.750 . 4.950 3.715 3.312 4.126 . 0 0 "[ . 1 . 2]" 1
1046 2 13 THR HB 2 28 GLN QE 5.300 . 5.500 4.564 3.427 5.296 . 0 0 "[ . 1 . 2]" 1
1047 2 13 THR MG 2 28 GLN QE 4.270 . 4.470 3.047 1.917 3.955 . 0 0 "[ . 1 . 2]" 1
1048 2 16 LYS QB 2 16 LYS HD2 3.580 . 3.780 2.237 2.201 2.274 . 0 0 "[ . 1 . 2]" 1
1049 2 16 LYS QB 2 16 LYS HD3 3.680 . 3.880 2.675 2.625 2.732 . 0 0 "[ . 1 . 2]" 1
1050 2 17 GLU HB2 2 18 SER QB 4.230 . 4.430 3.722 3.420 4.316 . 0 0 "[ . 1 . 2]" 1
1051 2 17 GLU HB3 2 18 SER QB 5.340 . 5.540 4.744 4.653 5.369 . 0 0 "[ . 1 . 2]" 1
1052 1 18 SER QB 2 18 SER HA 4.880 . 5.080 4.037 3.822 4.325 . 0 0 "[ . 1 . 2]" 1
1053 1 11 VAL QG 2 18 SER QB 4.620 . 4.820 4.008 3.418 4.585 . 0 0 "[ . 1 . 2]" 1
1054 1 18 SER HA 2 18 SER QB 4.880 . 5.080 4.043 3.900 4.323 . 0 0 "[ . 1 . 2]" 1
1055 1 19 ALA H 2 18 SER QB 3.790 . 3.990 3.272 2.730 3.748 . 0 0 "[ . 1 . 2]" 1
1056 1 19 ALA MB 2 18 SER QB 4.890 . 5.090 4.516 3.980 4.916 . 0 0 "[ . 1 . 2]" 1
1057 2 19 ALA H 2 49 LEU QD 5.220 . 5.420 4.605 4.102 4.926 . 0 0 "[ . 1 . 2]" 1
1058 1 18 SER QB 2 19 ALA H 3.790 . 3.990 3.500 3.093 3.848 . 0 0 "[ . 1 . 2]" 1
1059 2 19 ALA HA 2 49 LEU QD 4.770 . 4.970 4.618 4.176 4.797 . 0 0 "[ . 1 . 2]" 1
1060 1 18 SER QB 2 19 ALA MB 4.890 . 5.090 4.452 4.217 4.905 . 0 0 "[ . 1 . 2]" 1
1061 2 20 ASP H 2 49 LEU QD 4.130 . 4.330 3.483 2.995 3.835 . 0 0 "[ . 1 . 2]" 1
1062 2 20 ASP HA 2 49 LEU QD 3.860 . 4.060 2.117 1.835 2.495 . 0 0 "[ . 1 . 2]" 1
1063 2 20 ASP QB 2 49 LEU QD 4.520 . 4.720 3.775 3.505 4.154 . 0 0 "[ . 1 . 2]" 1
1064 1 31 CYS HA 2 20 ASP QB 5.340 . 5.540 4.446 3.992 4.747 . 0 0 "[ . 1 . 2]" 1
1065 1 32 ALA HA 2 20 ASP QB 4.730 . 4.930 4.367 3.928 4.732 . 0 0 "[ . 1 . 2]" 1
1066 1 32 ALA MB 2 20 ASP QB 4.280 . 4.480 1.941 1.678 2.280 . 0 0 "[ . 1 . 2]" 1
1067 2 21 PHE H 2 49 LEU QD 3.550 . 3.750 2.417 1.925 2.692 . 0 0 "[ . 1 . 2]" 1
1068 2 21 PHE HA 2 49 LEU QD 3.960 . 4.160 2.639 1.903 3.564 . 0 0 "[ . 1 . 2]" 1
1069 2 22 TRP H 2 49 LEU QD 3.550 . 3.750 3.024 2.541 3.548 . 0 0 "[ . 1 . 2]" 1
1070 2 22 TRP HA 2 23 CYS QB 4.650 . 4.850 4.094 3.982 4.193 . 0 0 "[ . 1 . 2]" 1
1071 2 22 TRP HA 2 29 LEU QD 5.440 . 5.640 3.701 2.823 4.351 . 0 0 "[ . 1 . 2]" 1
1072 2 22 TRP HA 2 49 LEU QD 4.710 . 4.910 3.605 3.332 4.088 . 0 0 "[ . 1 . 2]" 1
1073 2 22 TRP HB2 2 29 LEU QD 5.280 . 5.480 2.680 1.813 3.349 . 0 0 "[ . 1 . 2]" 1
1074 2 22 TRP HB2 2 49 LEU QD 3.830 . 4.030 3.044 2.584 3.423 . 0 0 "[ . 1 . 2]" 1
1075 2 22 TRP HB3 2 29 LEU QD 4.830 . 5.030 2.943 2.466 3.822 . 0 0 "[ . 1 . 2]" 1
1076 2 22 TRP HB3 2 49 LEU QD 3.570 . 3.770 1.937 1.831 2.168 . 0 0 "[ . 1 . 2]" 1
1077 2 23 CYS H 2 23 CYS QB 3.290 . 3.490 2.029 1.950 2.222 . 0 0 "[ . 1 . 2]" 1
1078 2 23 CYS H 2 29 LEU QD 5.190 . 5.390 4.931 3.917 5.219 . 0 0 "[ . 1 . 2]" 1
1079 2 23 CYS HA 2 24 PHE QB 4.290 . 4.490 4.025 3.966 4.057 . 0 0 "[ . 1 . 2]" 1
1080 2 23 CYS QB 2 27 GLU H 4.070 . 4.270 3.003 2.548 3.149 . 0 0 "[ . 1 . 2]" 1
1081 2 23 CYS QB 2 28 GLN H 4.450 . 4.650 2.679 2.309 2.990 . 0 0 "[ . 1 . 2]" 1
1082 2 24 PHE H 2 25 GLU QB 4.630 . 4.830 4.235 4.089 4.547 . 0 0 "[ . 1 . 2]" 1
1083 2 24 PHE QB 2 25 GLU H 3.670 . 3.870 2.571 2.361 2.800 . 0 0 "[ . 1 . 2]" 1
1084 2 24 PHE QB 2 45 GLU QB 4.600 . 4.800 4.039 3.641 4.589 . 0 0 "[ . 1 . 2]" 1
1085 2 25 GLU H 2 25 GLU QB 2.950 . 3.150 2.035 1.940 2.402 . 0 0 "[ . 1 . 2]" 1
1086 2 25 GLU H 2 25 GLU QG 3.770 . 3.970 3.262 1.959 3.779 . 0 0 "[ . 1 . 2]" 1
1087 2 25 GLU HA 2 25 GLU QG 3.290 . 3.490 2.200 1.941 2.732 . 0 0 "[ . 1 . 2]" 1
1088 2 25 GLU QB 2 27 GLU H 4.920 . 5.120 4.291 4.210 4.469 . 0 0 "[ . 1 . 2]" 1
1089 2 26 CYS QB 2 27 GLU H 3.880 . 4.080 2.965 2.872 3.046 . 0 0 "[ . 1 . 2]" 1
1090 2 26 CYS QB 2 28 GLN H 4.340 . 4.540 2.735 2.467 3.036 . 0 0 "[ . 1 . 2]" 1
1091 2 26 CYS QB 2 28 GLN QG 3.940 . 4.140 3.016 1.818 3.954 . 0 0 "[ . 1 . 2]" 1
1092 2 26 CYS QB 2 28 GLN QE 3.960 . 4.160 3.276 2.308 3.821 . 0 0 "[ . 1 . 2]" 1
1093 2 28 GLN QG 2 29 LEU QD 5.230 . 5.430 4.519 4.084 5.022 . 0 0 "[ . 1 . 2]" 1
1094 2 28 GLN QG 2 30 LEU QD 4.970 . 5.170 3.818 1.925 4.977 . 0 0 "[ . 1 . 2]" 1
1095 2 28 GLN QE 2 30 LEU HG 5.340 . 5.540 4.234 2.375 5.027 . 0 0 "[ . 1 . 2]" 1
1096 2 28 GLN QE 2 30 LEU QD 4.250 . 4.450 3.266 1.908 3.812 . 0 0 "[ . 1 . 2]" 1
1097 2 29 LEU H 2 29 LEU QD 4.020 . 4.220 2.519 1.876 3.111 . 0 0 "[ . 1 . 2]" 1
1098 2 29 LEU HA 2 29 LEU QD 3.370 . 3.570 2.613 1.944 3.060 . 0 0 "[ . 1 . 2]" 1
1099 2 29 LEU HA 2 49 LEU QD 5.440 . 5.640 3.585 3.247 3.935 . 0 0 "[ . 1 . 2]" 1
1100 2 29 LEU QD 2 30 LEU H 4.750 . 4.950 3.704 3.261 4.136 . 0 0 "[ . 1 . 2]" 1
1101 2 29 LEU QD 2 49 LEU QD 2.770 . 2.970 1.964 1.689 2.672 . 0 0 "[ . 1 . 2]" 1
1102 2 30 LEU H 2 30 LEU QD 4.600 . 4.800 3.284 2.356 3.757 . 0 0 "[ . 1 . 2]" 1
1103 2 30 LEU HA 2 30 LEU QD 3.980 . 4.180 2.359 1.891 3.044 . 0 0 "[ . 1 . 2]" 1
1104 2 30 LEU HB2 2 30 LEU QD 2.920 . 3.120 2.143 1.907 2.345 . 0 0 "[ . 1 . 2]" 1
1105 2 30 LEU QD 2 31 CYS H 4.910 . 5.110 3.458 2.830 4.288 . 0 0 "[ . 1 . 2]" 1
1106 2 30 LEU QD 2 34 CYS HA 4.440 . 4.640 3.879 3.631 4.244 . 0 0 "[ . 1 . 2]" 1
1107 2 30 LEU QD 2 34 CYS HB2 3.890 . 4.090 2.675 2.035 3.365 . 0 0 "[ . 1 . 2]" 1
1108 2 30 LEU QD 2 34 CYS HB3 3.820 . 4.020 2.169 1.827 3.019 . 0 0 "[ . 1 . 2]" 1
1109 2 30 LEU QD 2 35 PHE H 4.050 . 4.250 3.579 3.262 3.819 . 0 0 "[ . 1 . 2]" 1
1110 2 30 LEU QD 2 35 PHE HA 4.260 . 4.460 2.664 2.199 3.114 . 0 0 "[ . 1 . 2]" 1
1111 2 30 LEU QD 2 36 GLU H 5.440 . 5.640 5.179 4.869 5.447 . 0 0 "[ . 1 . 2]" 1
1112 2 30 LEU QD 2 37 ALA MB 5.120 . 5.320 4.487 3.929 4.921 . 0 0 "[ . 1 . 2]" 1
1113 2 30 LEU QD 2 38 HIS H 4.950 . 5.150 4.197 3.757 4.556 . 0 0 "[ . 1 . 2]" 1
1114 1 20 ASP QB 2 31 CYS HA 5.340 . 5.540 4.741 4.521 5.056 . 0 0 "[ . 1 . 2]" 1
1115 2 31 CYS QB 2 33 LYS QB 4.480 . 4.680 3.417 2.945 3.803 . 0 0 "[ . 1 . 2]" 1
1116 1 20 ASP QB 2 32 ALA HA 4.730 . 4.930 4.552 4.266 4.764 . 0 0 "[ . 1 . 2]" 1
1117 1 20 ASP QB 2 32 ALA MB 4.280 . 4.480 2.033 1.765 2.356 . 0 0 "[ . 1 . 2]" 1
1118 2 33 LYS H 2 33 LYS QB 2.730 . 2.930 2.025 1.947 2.168 . 0 0 "[ . 1 . 2]" 1
1119 2 33 LYS HA 2 33 LYS QG 3.250 . 3.450 2.225 1.919 2.938 . 0 0 "[ . 1 . 2]" 1
1120 2 33 LYS QB 2 33 LYS QE 3.870 . 4.070 2.852 1.943 3.683 . 0 0 "[ . 1 . 2]" 1
1121 2 33 LYS QB 2 34 CYS H 3.180 . 3.380 2.953 2.617 3.081 . 0 0 "[ . 1 . 2]" 1
1122 2 33 LYS QB 2 34 CYS HA 4.940 . 5.140 4.185 3.938 4.651 . 0 0 "[ . 1 . 2]" 1
1123 2 35 PHE QE 2 39 GLN QE 4.660 . 4.860 2.363 1.960 2.957 . 0 0 "[ . 1 . 2]" 1
1124 2 36 GLU H 2 36 GLU QB 3.010 . 3.210 2.131 1.945 2.391 . 0 0 "[ . 1 . 2]" 1
1125 2 36 GLU QB 2 37 ALA H 3.320 . 3.520 2.516 2.327 2.737 . 0 0 "[ . 1 . 2]" 1
1126 2 36 GLU QB 2 37 ALA HA 4.620 . 4.820 4.070 3.775 4.549 . 0 0 "[ . 1 . 2]" 1
1127 2 36 GLU QB 2 37 ALA MB 4.220 . 4.420 3.778 3.574 4.028 . 0 0 "[ . 1 . 2]" 1
1128 2 37 ALA HA 2 40 TRP QB 4.160 . 4.360 2.636 2.273 2.935 . 0 0 "[ . 1 . 2]" 1
1129 2 39 GLN HA 2 39 GLN QE 5.340 . 5.540 4.320 3.934 4.644 . 0 0 "[ . 1 . 2]" 1
1130 2 39 GLN QE 2 46 ALA H 4.380 . 4.580 3.723 3.181 4.305 . 0 0 "[ . 1 . 2]" 1
1131 2 40 TRP QB 2 40 TRP HE1 4.560 . 4.760 4.461 4.365 4.580 . 0 0 "[ . 1 . 2]" 1
1132 2 40 TRP QB 2 41 PHE H 3.420 . 3.620 2.691 2.427 2.947 . 0 0 "[ . 1 . 2]" 1
1133 2 41 PHE H 2 41 PHE QB 3.500 . 3.700 2.023 1.935 2.184 . 0 0 "[ . 1 . 2]" 1
1134 2 41 PHE QB 2 42 LEU H 3.740 . 3.940 2.979 2.866 3.038 . 0 0 "[ . 1 . 2]" 1
1135 2 41 PHE QB 2 42 LEU HG 3.920 . 4.120 3.346 3.185 3.439 . 0 0 "[ . 1 . 2]" 1
1136 2 41 PHE QB 2 42 LEU MD2 4.120 . 4.320 1.929 1.796 2.164 . 0 0 "[ . 1 . 2]" 1
1137 2 42 LEU H 2 43 LYS QG 5.340 . 5.540 4.904 4.697 5.373 . 0 0 "[ . 1 . 2]" 1
1138 2 42 LEU HA 2 43 LYS QG 4.460 . 4.660 3.517 3.207 3.917 . 0 0 "[ . 1 . 2]" 1
1139 2 42 LEU QB 2 43 LYS H 3.740 . 3.940 1.848 1.842 1.856 . 0 0 "[ . 1 . 2]" 1
1140 2 43 LYS H 2 43 LYS QG 3.310 . 3.510 2.843 1.860 3.296 . 0 0 "[ . 1 . 2]" 1
1141 2 43 LYS H 2 43 LYS QE 5.340 . 5.540 4.670 2.936 5.353 . 0 0 "[ . 1 . 2]" 1
1142 2 43 LYS H 2 44 HIS QB 5.340 . 5.540 4.301 4.070 4.656 . 0 0 "[ . 1 . 2]" 1
1143 2 43 LYS QB 2 44 HIS H 4.480 . 4.680 3.637 3.568 3.699 . 0 0 "[ . 1 . 2]" 1
1144 2 43 LYS QE 2 43 LYS QG 3.270 . 3.470 2.160 1.989 2.438 . 0 0 "[ . 1 . 2]" 1
1145 2 44 HIS HA 2 45 GLU QB 4.460 . 4.660 3.969 3.788 4.230 . 0 0 "[ . 1 . 2]" 1
1146 2 44 HIS QB 2 45 GLU H 3.710 . 3.910 3.272 2.716 3.468 . 0 0 "[ . 1 . 2]" 1
1147 2 45 GLU H 2 45 GLU QB 3.150 . 3.350 2.395 2.119 3.070 . 0 0 "[ . 1 . 2]" 1
1148 2 45 GLU HA 2 45 GLU QG 3.510 . 3.710 2.286 1.919 3.303 . 0 0 "[ . 1 . 2]" 1
1149 2 45 GLU QG 2 46 ALA H 4.340 . 4.540 3.586 2.650 4.273 . 0 0 "[ . 1 . 2]" 1
1150 2 47 ARG H 2 47 ARG QB 3.230 . 3.430 2.314 2.195 2.411 . 0 0 "[ . 1 . 2]" 1
1151 2 47 ARG H 2 48 PRO QD 4.660 . 4.860 4.393 4.384 4.403 . 0 0 "[ . 1 . 2]" 1
1152 2 47 ARG H 2 49 LEU QD 5.440 . 5.640 5.191 4.856 5.451 . 0 0 "[ . 1 . 2]" 1
1153 2 47 ARG HA 2 48 PRO QG 4.490 . 4.690 4.010 3.953 4.047 . 0 0 "[ . 1 . 2]" 1
1154 2 47 ARG QB 2 48 PRO QD 4.010 . 4.210 2.073 1.935 2.293 . 0 0 "[ . 1 . 2]" 1
1155 2 47 ARG QG 2 48 PRO QD 4.330 . 4.530 3.638 3.525 3.799 . 0 0 "[ . 1 . 2]" 1
1156 2 47 ARG QD 2 48 PRO QD 3.570 . 3.770 2.249 1.979 3.028 . 0 0 "[ . 1 . 2]" 1
1157 2 48 PRO HA 2 49 LEU QD 4.590 . 4.790 3.728 3.113 4.381 . 0 0 "[ . 1 . 2]" 1
1158 2 49 LEU H 2 49 LEU QD 3.570 . 3.770 2.557 1.909 3.232 . 0 0 "[ . 1 . 2]" 1
1159 2 49 LEU HA 2 49 LEU QD 3.000 . 3.200 2.067 1.912 2.467 . 0 0 "[ . 1 . 2]" 1
1160 2 49 LEU HB3 2 49 LEU QD 3.080 . 3.280 2.195 1.961 2.383 . 0 0 "[ . 1 . 2]" 1
1161 2 49 LEU QD 2 50 ALA H 4.520 . 4.720 4.102 3.849 4.457 . 0 0 "[ . 1 . 2]" 1
1162 2 51 GLU H 2 51 GLU QB 3.670 . 3.870 2.430 2.072 3.017 . 0 0 "[ . 1 . 2]" 1
1163 1 4 GLN H 1 4 GLN QE 5.340 . 5.540 5.409 2.572 6.125 0.585 4 1 "[ +. 1 . 2]" 1
1164 1 4 GLN HA 1 4 GLN QE 5.340 . 5.540 4.046 1.962 4.846 . 0 0 "[ . 1 . 2]" 1
1165 1 4 GLN QE 1 5 ILE H 4.910 . 5.110 5.004 2.480 6.746 1.636 14 3 "[ - . 1 +.* 2]" 1
1166 1 4 GLN QE 1 5 ILE HA 5.340 . 5.540 6.726 4.881 8.124 2.584 16 18 [-********1****.+****] 1
1167 1 5 ILE H 1 5 ILE QG 3.990 . 4.190 2.984 1.939 4.202 0.012 19 0 "[ . 1 . 2]" 1
1168 1 6 VAL HB 1 7 ASP QB 5.340 . 5.540 4.706 3.246 6.180 0.640 10 2 "[ . + . - 2]" 1
1169 1 6 VAL HB 1 9 GLN QE 5.280 . 5.480 9.257 7.004 11.971 6.491 18 20 [********-********+**] 1
1170 1 6 VAL QG 1 7 ASP H 3.430 . 3.630 3.171 2.360 3.721 0.091 12 0 "[ . 1 . 2]" 1
1171 1 6 VAL QG 1 7 ASP HA 5.270 . 5.470 4.101 3.083 4.494 . 0 0 "[ . 1 . 2]" 1
1172 1 6 VAL QG 1 7 ASP QB 4.330 . 4.530 3.771 2.253 4.735 0.205 8 0 "[ . 1 . 2]" 1
1173 1 6 VAL QG 1 8 ALA H 3.400 . 3.600 4.793 2.750 5.729 2.129 9 17 "[ ***-***+1***** ****]" 1
1174 1 6 VAL QG 1 9 GLN H 4.460 . 4.660 6.040 2.419 7.168 2.508 9 19 "[-*******+****** ****]" 1
1175 1 6 VAL QG 1 9 GLN HA 4.600 . 4.800 7.892 4.579 8.940 4.140 19 19 "[*********-***** **+*]" 1
1176 1 6 VAL QG 1 9 GLN QG 4.180 . 4.380 6.646 2.955 7.593 3.213 14 19 "[****-********+* ****]" 1
1177 1 6 VAL QG 1 9 GLN QE 4.240 . 4.440 7.161 5.112 9.506 5.066 14 20 [*************+*-****] 1
1178 1 7 ASP H 1 7 ASP QB 3.690 . 3.890 2.606 1.953 3.380 . 0 0 "[ . 1 . 2]" 1
1179 1 7 ASP QB 1 8 ALA MB 4.850 . 5.050 4.726 4.074 4.976 . 0 0 "[ . 1 . 2]" 1
1180 1 9 GLN QE 1 10 ALA H 5.340 . 5.540 5.309 3.533 6.446 0.906 3 7 "[ +*. *1* * . *- 2]" 1
1181 1 10 ALA HA 1 29 LEU QD 3.130 . 3.330 2.183 1.851 2.463 . 0 0 "[ . 1 . 2]" 1
1182 1 10 ALA MB 1 29 LEU QD 3.650 . 3.850 3.217 2.822 3.610 . 0 0 "[ . 1 . 2]" 1
1183 1 10 ALA MB 1 49 LEU QD 3.120 . 3.320 2.054 1.725 2.483 . 0 0 "[ . 1 . 2]" 1
1184 1 11 VAL H 1 29 LEU QD 2.890 . 3.090 1.993 1.806 2.217 . 0 0 "[ . 1 . 2]" 1
1185 1 11 VAL HB 1 16 LYS QB 4.910 . 5.110 4.590 4.534 4.641 . 0 0 "[ . 1 . 2]" 1
1186 1 11 VAL QG 1 16 LYS QB 3.890 . 4.090 3.539 3.468 3.605 . 0 0 "[ . 1 . 2]" 1
1187 1 11 VAL QG 1 29 LEU QD 3.670 . 3.870 2.966 2.848 3.115 . 0 0 "[ . 1 . 2]" 1
1188 1 12 CYS HA 1 29 LEU QD 4.750 . 4.950 3.505 3.276 3.784 . 0 0 "[ . 1 . 2]" 1
1189 1 13 THR HB 1 28 GLN QE 5.300 . 5.500 4.607 3.774 5.290 . 0 0 "[ . 1 . 2]" 1
1190 1 13 THR MG 1 28 GLN QE 4.270 . 4.470 3.291 2.400 4.210 . 0 0 "[ . 1 . 2]" 1
1191 1 16 LYS QB 1 16 LYS HD2 3.580 . 3.780 2.254 2.195 2.291 . 0 0 "[ . 1 . 2]" 1
1192 1 16 LYS QB 1 16 LYS HD3 3.680 . 3.880 2.655 2.591 2.721 . 0 0 "[ . 1 . 2]" 1
1193 1 17 GLU HB2 1 18 SER QB 4.230 . 4.430 3.824 3.560 4.186 . 0 0 "[ . 1 . 2]" 1
1194 1 17 GLU HB3 1 18 SER QB 5.340 . 5.540 4.772 4.660 5.010 . 0 0 "[ . 1 . 2]" 1
1195 1 19 ALA H 1 49 LEU QD 5.220 . 5.420 4.574 4.388 4.777 . 0 0 "[ . 1 . 2]" 1
1196 1 19 ALA HA 1 49 LEU QD 4.770 . 4.970 4.554 4.325 4.774 . 0 0 "[ . 1 . 2]" 1
1197 1 20 ASP H 1 49 LEU QD 4.130 . 4.330 3.601 3.380 3.901 . 0 0 "[ . 1 . 2]" 1
1198 1 20 ASP HA 1 49 LEU QD 3.860 . 4.060 2.006 1.854 2.277 . 0 0 "[ . 1 . 2]" 1
1199 1 20 ASP QB 1 49 LEU QD 4.520 . 4.720 3.708 3.518 3.917 . 0 0 "[ . 1 . 2]" 1
1200 1 21 PHE H 1 49 LEU QD 3.550 . 3.750 2.401 2.188 2.696 . 0 0 "[ . 1 . 2]" 1
1201 1 21 PHE HA 1 49 LEU QD 3.960 . 4.160 2.617 1.923 3.371 . 0 0 "[ . 1 . 2]" 1
1202 1 22 TRP H 1 49 LEU QD 3.550 . 3.750 3.055 2.602 3.458 . 0 0 "[ . 1 . 2]" 1
1203 1 22 TRP HA 1 23 CYS QB 4.650 . 4.850 4.068 3.963 4.207 . 0 0 "[ . 1 . 2]" 1
1204 1 22 TRP HA 1 29 LEU QD 5.440 . 5.640 3.876 3.389 4.422 . 0 0 "[ . 1 . 2]" 1
1205 1 22 TRP HA 1 49 LEU QD 4.710 . 4.910 3.707 3.412 4.073 . 0 0 "[ . 1 . 2]" 1
1206 1 22 TRP HB2 1 29 LEU QD 5.280 . 5.480 2.810 2.142 3.295 . 0 0 "[ . 1 . 2]" 1
1207 1 22 TRP HB2 1 49 LEU QD 3.830 . 4.030 3.076 2.271 3.667 . 0 0 "[ . 1 . 2]" 1
1208 1 22 TRP HB3 1 29 LEU QD 4.830 . 5.030 2.950 2.188 4.087 . 0 0 "[ . 1 . 2]" 1
1209 1 22 TRP HB3 1 49 LEU QD 3.570 . 3.770 1.974 1.828 2.384 . 0 0 "[ . 1 . 2]" 1
1210 1 23 CYS H 1 23 CYS QB 3.290 . 3.490 1.994 1.934 2.080 . 0 0 "[ . 1 . 2]" 1
1211 1 23 CYS H 1 29 LEU QD 5.190 . 5.390 5.040 4.799 5.212 . 0 0 "[ . 1 . 2]" 1
1212 1 23 CYS HA 1 24 PHE QB 4.290 . 4.490 4.026 3.977 4.059 . 0 0 "[ . 1 . 2]" 1
1213 1 23 CYS QB 1 27 GLU H 4.070 . 4.270 2.987 2.678 3.265 . 0 0 "[ . 1 . 2]" 1
1214 1 23 CYS QB 1 28 GLN H 4.450 . 4.650 2.779 2.421 3.108 . 0 0 "[ . 1 . 2]" 1
1215 1 24 PHE H 1 25 GLU QB 4.630 . 4.830 4.220 4.047 4.468 . 0 0 "[ . 1 . 2]" 1
1216 1 24 PHE QB 1 25 GLU H 3.670 . 3.870 2.586 2.453 2.853 . 0 0 "[ . 1 . 2]" 1
1217 1 24 PHE QB 1 45 GLU QB 4.600 . 4.800 3.499 2.682 4.580 . 0 0 "[ . 1 . 2]" 1
1218 1 25 GLU H 1 25 GLU QB 2.950 . 3.150 2.008 1.926 2.350 . 0 0 "[ . 1 . 2]" 1
1219 1 25 GLU H 1 25 GLU QG 3.770 . 3.970 3.223 1.982 3.735 . 0 0 "[ . 1 . 2]" 1
1220 1 25 GLU HA 1 25 GLU QG 3.290 . 3.490 2.130 1.940 2.818 . 0 0 "[ . 1 . 2]" 1
1221 1 25 GLU QB 1 27 GLU H 4.920 . 5.120 4.274 4.207 4.430 . 0 0 "[ . 1 . 2]" 1
1222 1 26 CYS QB 1 27 GLU H 3.880 . 4.080 2.963 2.861 3.048 . 0 0 "[ . 1 . 2]" 1
1223 1 26 CYS QB 1 28 GLN H 4.340 . 4.540 2.730 2.498 3.041 . 0 0 "[ . 1 . 2]" 1
1224 1 26 CYS QB 1 28 GLN QG 3.940 . 4.140 2.990 1.795 3.862 . 0 0 "[ . 1 . 2]" 1
1225 1 26 CYS QB 1 28 GLN QE 3.960 . 4.160 3.202 2.352 3.798 . 0 0 "[ . 1 . 2]" 1
1226 1 28 GLN QG 1 29 LEU QD 5.230 . 5.430 4.493 3.596 5.011 . 0 0 "[ . 1 . 2]" 1
1227 1 28 GLN QG 1 30 LEU QD 4.970 . 5.170 3.968 2.159 4.976 . 0 0 "[ . 1 . 2]" 1
1228 1 28 GLN QE 1 30 LEU HG 5.340 . 5.540 4.495 2.594 5.340 . 0 0 "[ . 1 . 2]" 1
1229 1 28 GLN QE 1 30 LEU QD 4.250 . 4.450 3.440 2.111 4.043 . 0 0 "[ . 1 . 2]" 1
1230 1 29 LEU H 1 29 LEU QD 4.020 . 4.220 2.342 1.915 2.901 . 0 0 "[ . 1 . 2]" 1
1231 1 29 LEU HA 1 29 LEU QD 3.370 . 3.570 2.875 2.586 3.064 . 0 0 "[ . 1 . 2]" 1
1232 1 29 LEU HA 1 49 LEU QD 5.440 . 5.640 3.755 3.354 4.108 . 0 0 "[ . 1 . 2]" 1
1233 1 29 LEU QD 1 30 LEU H 4.750 . 4.950 3.821 3.473 4.096 . 0 0 "[ . 1 . 2]" 1
1234 1 29 LEU QD 1 49 LEU QD 2.770 . 2.970 1.935 1.618 2.749 . 0 0 "[ . 1 . 2]" 1
1235 1 30 LEU H 1 30 LEU QD 4.600 . 4.800 3.299 2.295 3.804 . 0 0 "[ . 1 . 2]" 1
1236 1 30 LEU HA 1 30 LEU QD 3.980 . 4.180 2.304 1.904 3.047 . 0 0 "[ . 1 . 2]" 1
1237 1 30 LEU HB2 1 30 LEU QD 2.920 . 3.120 2.155 1.883 2.298 . 0 0 "[ . 1 . 2]" 1
1238 1 30 LEU QD 1 31 CYS H 4.910 . 5.110 3.475 2.726 4.198 . 0 0 "[ . 1 . 2]" 1
1239 1 30 LEU QD 1 34 CYS HA 4.440 . 4.640 3.914 3.570 4.374 . 0 0 "[ . 1 . 2]" 1
1240 1 30 LEU QD 1 34 CYS HB2 3.890 . 4.090 2.674 2.168 3.261 . 0 0 "[ . 1 . 2]" 1
1241 1 30 LEU QD 1 34 CYS HB3 3.820 . 4.020 2.036 1.795 2.615 . 0 0 "[ . 1 . 2]" 1
1242 1 30 LEU QD 1 35 PHE H 4.050 . 4.250 3.745 3.583 3.949 . 0 0 "[ . 1 . 2]" 1
1243 1 30 LEU QD 1 35 PHE HA 4.260 . 4.460 2.966 2.609 3.220 . 0 0 "[ . 1 . 2]" 1
1244 1 30 LEU QD 1 36 GLU H 5.440 . 5.640 5.390 5.190 5.477 . 0 0 "[ . 1 . 2]" 1
1245 1 30 LEU QD 1 37 ALA MB 5.120 . 5.320 4.691 4.170 5.111 . 0 0 "[ . 1 . 2]" 1
1246 1 30 LEU QD 1 38 HIS H 4.950 . 5.150 4.326 3.794 4.663 . 0 0 "[ . 1 . 2]" 1
1247 1 31 CYS HB2 1 33 LYS QB 4.480 . 4.680 3.709 3.468 4.011 . 0 0 "[ . 1 . 2]" 1
1248 1 31 CYS HB3 1 33 LYS QB 5.160 . 5.360 4.566 4.374 4.748 . 0 0 "[ . 1 . 2]" 1
1249 1 33 LYS H 1 33 LYS QB 2.730 . 2.930 2.036 1.933 2.183 . 0 0 "[ . 1 . 2]" 1
1250 1 33 LYS HA 1 33 LYS QG 3.250 . 3.450 2.234 1.944 3.156 . 0 0 "[ . 1 . 2]" 1
1251 1 33 LYS QB 1 33 LYS QE 3.870 . 4.070 2.672 1.921 3.563 . 0 0 "[ . 1 . 2]" 1
1252 1 33 LYS QB 1 34 CYS H 3.180 . 3.380 2.763 2.627 2.844 . 0 0 "[ . 1 . 2]" 1
1253 1 33 LYS QB 1 34 CYS HA 4.940 . 5.140 4.119 3.967 4.577 . 0 0 "[ . 1 . 2]" 1
1254 1 35 PHE HA 1 38 HIS QB 4.500 . 4.700 2.660 2.419 2.975 . 0 0 "[ . 1 . 2]" 1
1255 1 35 PHE QE 1 39 GLN QE 4.660 . 4.860 2.829 1.955 4.075 . 0 0 "[ . 1 . 2]" 1
1256 1 36 GLU H 1 36 GLU QB 3.010 . 3.210 2.080 1.939 2.162 . 0 0 "[ . 1 . 2]" 1
1257 1 36 GLU H 1 38 HIS QB 5.340 . 5.540 4.796 4.671 4.994 . 0 0 "[ . 1 . 2]" 1
1258 1 36 GLU QB 1 37 ALA H 3.320 . 3.520 2.560 2.251 2.846 . 0 0 "[ . 1 . 2]" 1
1259 1 36 GLU QB 1 37 ALA HA 4.620 . 4.820 4.398 3.796 4.621 . 0 0 "[ . 1 . 2]" 1
1260 1 36 GLU QB 1 37 ALA MB 4.220 . 4.420 3.839 3.628 4.111 . 0 0 "[ . 1 . 2]" 1
1261 1 37 ALA HA 1 40 TRP QB 4.160 . 4.360 2.491 1.957 2.798 . 0 0 "[ . 1 . 2]" 1
1262 1 37 ALA MB 1 38 HIS QB 3.980 . 4.180 3.793 3.682 3.901 . 0 0 "[ . 1 . 2]" 1
1263 1 38 HIS H 1 38 HIS QB 3.190 . 3.390 2.061 1.954 2.147 . 0 0 "[ . 1 . 2]" 1
1264 1 38 HIS QB 1 39 GLN H 3.940 . 4.140 2.162 2.022 2.413 . 0 0 "[ . 1 . 2]" 1
1265 1 38 HIS QB 1 42 LEU MD1 4.580 . 4.780 3.808 3.584 4.030 . 0 0 "[ . 1 . 2]" 1
1266 1 39 GLN HA 1 39 GLN QE 5.340 . 5.540 3.635 2.259 4.550 . 0 0 "[ . 1 . 2]" 1
1267 1 40 TRP QB 1 40 TRP HE1 4.560 . 4.760 4.460 4.363 4.585 . 0 0 "[ . 1 . 2]" 1
1268 1 40 TRP QB 1 41 PHE H 3.420 . 3.620 2.635 2.232 2.958 . 0 0 "[ . 1 . 2]" 1
1269 1 41 PHE H 1 41 PHE QB 3.500 . 3.700 2.055 1.933 2.243 . 0 0 "[ . 1 . 2]" 1
1270 1 41 PHE QB 1 42 LEU H 3.740 . 3.940 2.758 2.311 3.059 . 0 0 "[ . 1 . 2]" 1
1271 1 41 PHE QB 1 42 LEU HG 3.920 . 4.120 2.366 1.959 2.824 . 0 0 "[ . 1 . 2]" 1
1272 1 41 PHE QB 1 42 LEU MD1 4.120 . 4.320 3.610 2.345 4.153 . 0 0 "[ . 1 . 2]" 1
1273 1 42 LEU H 1 43 LYS QG 5.340 . 5.540 4.999 4.577 5.351 . 0 0 "[ . 1 . 2]" 1
1274 1 42 LEU HA 1 43 LYS QG 4.460 . 4.660 3.533 3.181 4.209 . 0 0 "[ . 1 . 2]" 1
1275 1 42 LEU QB 1 43 LYS H 3.740 . 3.940 2.228 1.955 2.425 . 0 0 "[ . 1 . 2]" 1
1276 1 43 LYS H 1 43 LYS QG 3.310 . 3.510 2.604 1.949 3.230 . 0 0 "[ . 1 . 2]" 1
1277 1 43 LYS H 1 43 LYS QE 5.340 . 5.540 4.557 2.704 5.218 . 0 0 "[ . 1 . 2]" 1
1278 1 43 LYS H 1 44 HIS QB 5.340 . 5.540 4.759 4.547 4.951 . 0 0 "[ . 1 . 2]" 1
1279 1 43 LYS QB 1 44 HIS H 4.480 . 4.680 3.604 3.491 3.687 . 0 0 "[ . 1 . 2]" 1
1280 1 43 LYS QE 1 43 LYS QG 3.270 . 3.470 2.086 1.906 2.385 . 0 0 "[ . 1 . 2]" 1
1281 1 44 HIS HA 1 45 GLU QB 4.460 . 4.660 4.033 3.798 4.370 . 0 0 "[ . 1 . 2]" 1
1282 1 44 HIS QB 1 45 GLU H 3.710 . 3.910 3.205 2.736 3.532 . 0 0 "[ . 1 . 2]" 1
1283 1 45 GLU H 1 45 GLU QB 3.150 . 3.350 2.269 2.034 2.600 . 0 0 "[ . 1 . 2]" 1
1284 1 45 GLU HA 1 45 GLU QG 3.510 . 3.710 2.307 1.948 3.291 . 0 0 "[ . 1 . 2]" 1
1285 1 45 GLU QG 1 46 ALA H 4.340 . 4.540 3.626 2.926 4.311 . 0 0 "[ . 1 . 2]" 1
1286 1 47 ARG H 1 47 ARG QB 3.230 . 3.430 2.384 2.216 2.532 . 0 0 "[ . 1 . 2]" 1
1287 1 47 ARG H 1 48 PRO QD 4.660 . 4.860 4.386 4.368 4.400 . 0 0 "[ . 1 . 2]" 1
1288 1 47 ARG H 1 49 LEU QD 5.440 . 5.640 5.127 4.841 5.446 . 0 0 "[ . 1 . 2]" 1
1289 1 47 ARG HA 1 48 PRO QG 4.490 . 4.690 4.007 3.939 4.059 . 0 0 "[ . 1 . 2]" 1
1290 1 47 ARG QB 1 48 PRO QD 4.010 . 4.210 2.096 1.931 2.432 . 0 0 "[ . 1 . 2]" 1
1291 1 47 ARG QG 1 48 PRO QD 4.330 . 4.530 3.645 3.438 3.876 . 0 0 "[ . 1 . 2]" 1
1292 1 47 ARG QD 1 48 PRO QD 3.570 . 3.770 2.294 1.894 2.840 . 0 0 "[ . 1 . 2]" 1
1293 1 48 PRO HA 1 49 LEU QD 4.590 . 4.790 3.808 3.120 4.242 . 0 0 "[ . 1 . 2]" 1
1294 1 49 LEU H 1 49 LEU QD 3.570 . 3.770 2.663 1.948 3.231 . 0 0 "[ . 1 . 2]" 1
1295 1 49 LEU HA 1 49 LEU QD 3.000 . 3.200 2.058 1.890 2.392 . 0 0 "[ . 1 . 2]" 1
1296 1 49 LEU HB3 1 49 LEU QD 3.080 . 3.280 2.180 2.027 2.390 . 0 0 "[ . 1 . 2]" 1
1297 1 49 LEU QD 1 50 ALA H 4.520 . 4.720 4.141 3.862 4.366 . 0 0 "[ . 1 . 2]" 1
1298 1 39 GLN QE 2 36 GLU QB 6.000 . 6.200 7.355 6.154 8.449 2.249 20 13 "[* *** -* 1* ***** +]" 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 13
_Distance_constraint_stats_list.Viol_count 260
_Distance_constraint_stats_list.Viol_total 89704.617
_Distance_constraint_stats_list.Viol_max 25.837
_Distance_constraint_stats_list.Viol_rms 5.0887
_Distance_constraint_stats_list.Viol_average_all_restraints 17.2509
_Distance_constraint_stats_list.Viol_average_violations_only 17.2509
_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 12 CYS 266.507 14.319 4 20 [***+************-***]
1 15 CYS 273.658 14.620 4 20 [***+*************-**]
1 23 CYS 450.847 23.455 15 20 [******-*******+*****]
1 31 CYS 230.618 12.403 4 20 [***+*************-**]
1 34 CYS 290.073 15.334 4 20 [***+*************-**]
1 38 HIS 463.372 24.094 13 20 [*********-**+*******]
2 12 CYS 278.459 14.135 4 20 [**-+****************]
2 15 CYS 284.168 14.555 1 20 [+****************-**]
2 23 CYS 451.989 24.726 17 20 [********-*******+***]
2 31 CYS 225.067 12.279 5 20 [****+***********-***]
2 34 CYS 290.341 15.368 5 20 [****+************-**]
2 38 HIS 476.033 24.648 15 20 [*************-+*****]
2 44 HIS 504.102 25.837 12 20 [*****-*****+********]
3 1 ZN 1078.034 15.368 5 20 [****+***********-***]
4 1 ZN 1432.124 25.837 12 20 [********-**+********]
5 1 ZN 1060.856 15.334 4 20 [***+*************-**]
6 1 ZN 914.219 24.094 13 20 [******-*****+*******]
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 2 12 CYS SG 3 1 ZN ZN 2.600 2.400 2.800 16.723 16.432 16.935 14.135 4 20 [**-+****************] 2
2 2 15 CYS SG 3 1 ZN ZN 2.600 2.400 2.800 17.008 16.582 17.355 14.555 1 20 [+****************-**] 2
3 2 31 CYS SG 3 1 ZN ZN 2.600 2.400 2.800 14.053 12.696 15.079 12.279 5 20 [****+***********-***] 2
4 2 34 CYS SG 3 1 ZN ZN 2.600 2.400 2.800 17.317 16.485 18.168 15.368 5 20 [****+************-**] 2
5 2 23 CYS SG 4 1 ZN ZN 2.600 2.400 2.800 25.399 24.841 27.526 24.726 17 20 [********-*******+***] 2
6 2 38 HIS NE2 4 1 ZN ZN 2.400 2.200 2.600 26.402 25.846 27.248 24.648 15 20 [*************-+*****] 2
7 2 44 HIS NE2 4 1 ZN ZN 2.400 2.200 2.600 27.805 26.910 28.437 25.837 12 20 [*****-*****+********] 2
8 1 12 CYS SG 5 1 ZN ZN 2.600 2.400 2.800 16.125 15.088 17.119 14.319 4 20 [***+************-***] 2
9 1 15 CYS SG 5 1 ZN ZN 2.600 2.400 2.800 16.483 15.430 17.420 14.620 4 20 [***+*************-**] 2
10 1 31 CYS SG 5 1 ZN ZN 2.600 2.400 2.800 14.331 13.437 15.203 12.403 4 20 [***+*************-**] 2
11 1 34 CYS SG 5 1 ZN ZN 2.600 2.400 2.800 17.304 16.369 18.134 15.334 4 20 [***+*************-**] 2
12 1 23 CYS SG 6 1 ZN ZN 2.600 2.400 2.800 25.342 24.586 26.255 23.455 15 20 [******-*******+*****] 2
13 1 38 HIS NE2 6 1 ZN ZN 2.400 2.200 2.600 25.769 25.000 26.694 24.094 13 20 [*********-**+*******] 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 27
_Distance_constraint_stats_list.Viol_count 91
_Distance_constraint_stats_list.Viol_total 115.538
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0273
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.0635
_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 21 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 0.175 0.069 10 0 "[ . 1 . 2]"
1 34 CYS 0.115 0.072 9 0 "[ . 1 . 2]"
1 35 PHE 0.175 0.069 10 0 "[ . 1 . 2]"
1 37 ALA 1.078 0.097 20 0 "[ . 1 . 2]"
1 38 HIS 0.115 0.072 9 0 "[ . 1 . 2]"
1 39 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 PHE 1.078 0.097 20 0 "[ . 1 . 2]"
1 42 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 31 CYS 2.364 0.132 20 0 "[ . 1 . 2]"
2 34 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 35 PHE 2.364 0.132 20 0 "[ . 1 . 2]"
2 37 ALA 2.045 0.107 10 0 "[ . 1 . 2]"
2 38 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 39 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 41 PHE 2.045 0.107 10 0 "[ . 1 . 2]"
2 42 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 31 CYS O 2 35 PHE H 2.220 . 2.720 1.649 1.588 1.814 0.132 20 0 "[ . 1 . 2]" 3
2 2 31 CYS O 2 35 PHE N 3.130 2.630 3.630 2.600 2.528 2.772 0.102 20 0 "[ . 1 . 2]" 3
3 2 34 CYS O 2 38 HIS H 2.220 . 2.720 2.086 1.767 2.240 . 0 0 "[ . 1 . 2]" 3
4 2 34 CYS O 2 38 HIS N 3.130 2.630 3.630 3.021 2.745 3.165 . 0 0 "[ . 1 . 2]" 3
5 2 35 PHE O 2 39 GLN H 2.220 . 2.720 2.170 1.960 2.234 . 0 0 "[ . 1 . 2]" 3
6 2 35 PHE O 2 39 GLN N 3.130 2.630 3.630 3.133 2.930 3.185 . 0 0 "[ . 1 . 2]" 3
7 2 37 ALA O 2 41 PHE H 2.220 . 2.720 1.709 1.631 1.815 0.089 4 0 "[ . 1 . 2]" 3
8 2 37 ALA O 2 41 PHE N 3.130 2.630 3.630 2.558 2.523 2.653 0.107 10 0 "[ . 1 . 2]" 3
9 2 38 HIS O 2 42 LEU H 2.220 . 2.720 2.272 2.230 2.302 . 0 0 "[ . 1 . 2]" 3
10 2 38 HIS O 2 42 LEU N 3.130 2.630 3.630 3.099 3.050 3.140 . 0 0 "[ . 1 . 2]" 3
11 2 23 CYS H 2 28 GLN O 2.120 . 2.620 2.092 1.910 2.146 . 0 0 "[ . 1 . 2]" 3
12 2 23 CYS N 2 28 GLN O 3.050 2.550 3.550 2.910 2.784 3.051 . 0 0 "[ . 1 . 2]" 3
13 2 21 PHE O 2 30 LEU H 2.220 . 2.720 2.089 1.912 2.187 . 0 0 "[ . 1 . 2]" 3
14 2 21 PHE O 2 30 LEU N 3.130 2.630 3.630 3.004 2.736 3.147 . 0 0 "[ . 1 . 2]" 3
15 1 31 CYS O 1 35 PHE N 3.130 2.630 3.630 2.679 2.561 2.833 0.069 10 0 "[ . 1 . 2]" 3
16 1 34 CYS O 1 38 HIS H 2.220 . 2.720 1.970 1.648 2.216 0.072 9 0 "[ . 1 . 2]" 3
17 1 34 CYS O 1 38 HIS N 3.130 2.630 3.630 2.867 2.587 3.062 0.043 9 0 "[ . 1 . 2]" 3
18 1 35 PHE O 1 39 GLN H 2.220 . 2.720 2.120 1.959 2.196 . 0 0 "[ . 1 . 2]" 3
19 1 35 PHE O 1 39 GLN N 3.130 2.630 3.630 3.087 2.924 3.153 . 0 0 "[ . 1 . 2]" 3
20 1 37 ALA O 1 41 PHE H 2.220 . 2.720 1.819 1.623 2.136 0.097 20 0 "[ . 1 . 2]" 3
21 1 37 ALA O 1 41 PHE N 3.130 2.630 3.630 2.690 2.536 2.973 0.094 1 0 "[ . 1 . 2]" 3
22 1 38 HIS O 1 42 LEU H 2.220 . 2.720 2.071 1.896 2.217 . 0 0 "[ . 1 . 2]" 3
23 1 38 HIS O 1 42 LEU N 3.130 2.630 3.630 2.962 2.778 3.120 . 0 0 "[ . 1 . 2]" 3
24 1 23 CYS H 1 28 GLN O 2.120 . 2.620 2.050 1.787 2.135 . 0 0 "[ . 1 . 2]" 3
25 1 23 CYS N 1 28 GLN O 3.050 2.550 3.550 2.922 2.693 3.021 . 0 0 "[ . 1 . 2]" 3
26 1 21 PHE O 1 30 LEU H 2.220 . 2.720 2.149 1.991 2.228 . 0 0 "[ . 1 . 2]" 3
27 1 21 PHE O 1 30 LEU N 3.130 2.630 3.630 3.107 2.902 3.160 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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