NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585079 |
2mvd   |
25261 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvd
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 543
_Distance_constraint_stats_list.Viol_count 1013
_Distance_constraint_stats_list.Viol_total 4611.805
_Distance_constraint_stats_list.Viol_max 0.498
_Distance_constraint_stats_list.Viol_rms 0.0331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.1138
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 2 ILE 7.482 0.460 39 0 "[ . 1 . 2 . 3 . 4]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 4 GLU 1.653 0.413 37 0 "[ . 1 . 2 . 3 . 4]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 6 CYS 0.956 0.123 28 0 "[ . 1 . 2 . 3 . 4]"
1 7 CYS 0.598 0.081 37 0 "[ . 1 . 2 . 3 . 4]"
1 8 THR 1.653 0.413 37 0 "[ . 1 . 2 . 3 . 4]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 10 ILE 9.482 0.487 7 0 "[ . 1 . 2 . 3 . 4]"
1 11 CYS 0.480 0.048 30 0 "[ . 1 . 2 . 3 . 4]"
1 12 SER 1.744 0.269 40 0 "[ . 1 . 2 . 3 . 4]"
1 13 LEU 5.407 0.282 9 0 "[ . 1 . 2 . 3 . 4]"
1 14 TYR 2.098 0.269 40 0 "[ . 1 . 2 . 3 . 4]"
1 15 GLN 0.340 0.186 21 0 "[ . 1 . 2 . 3 . 4]"
1 16 LEU 14.924 0.492 25 0 "[ . 1 . 2 . 3 . 4]"
1 17 GLU 2.091 0.369 40 0 "[ . 1 . 2 . 3 . 4]"
1 18 ASN 0.513 0.186 21 0 "[ . 1 . 2 . 3 . 4]"
1 19 TYR 12.612 0.460 39 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 1.252 0.191 32 0 "[ . 1 . 2 . 3 . 4]"
1 21 ASN 0.828 0.191 32 0 "[ . 1 . 2 . 3 . 4]"
2 1 PHE 10.008 0.463 19 0 "[ . 1 . 2 . 3 . 4]"
2 2 VAL 6.152 0.460 8 0 "[ . 1 . 2 . 3 . 4]"
2 3 ASN 3.510 0.487 7 0 "[ . 1 . 2 . 3 . 4]"
2 4 GLN 2.683 0.336 35 0 "[ . 1 . 2 . 3 . 4]"
2 5 HIS 7.645 0.328 36 0 "[ . 1 . 2 . 3 . 4]"
2 6 LEU 3.032 0.292 31 0 "[ . 1 . 2 . 3 . 4]"
2 7 CYS 1.654 0.233 32 0 "[ . 1 . 2 . 3 . 4]"
2 9 SER 1.021 0.266 31 0 "[ . 1 . 2 . 3 . 4]"
2 10 HIS 2.554 0.266 31 0 "[ . 1 . 2 . 3 . 4]"
2 11 LEU 3.112 0.367 37 0 "[ . 1 . 2 . 3 . 4]"
2 12 VAL 3.691 0.210 39 0 "[ . 1 . 2 . 3 . 4]"
2 13 GLU 5.461 0.371 9 0 "[ . 1 . 2 . 3 . 4]"
2 14 ALA 14.287 0.498 5 0 "[ . 1 . 2 . 3 . 4]"
2 15 LEU 23.746 0.492 25 0 "[ . 1 . 2 . 3 . 4]"
2 16 TYR 3.766 0.454 37 0 "[ . 1 . 2 . 3 . 4]"
2 17 LEU 15.686 0.498 5 0 "[ . 1 . 2 . 3 . 4]"
2 18 VAL 22.801 0.487 3 0 "[ . 1 . 2 . 3 . 4]"
2 19 CYS 7.558 0.349 38 0 "[ . 1 . 2 . 3 . 4]"
2 20 GLY 2.683 0.354 29 0 "[ . 1 . 2 . 3 . 4]"
2 21 GLU 1.338 0.354 29 0 "[ . 1 . 2 . 3 . 4]"
2 22 GLN 0.242 0.123 34 0 "[ . 1 . 2 . 3 . 4]"
2 23 GLY 0.623 0.201 38 0 "[ . 1 . 2 . 3 . 4]"
2 24 PHE 12.423 0.487 3 0 "[ . 1 . 2 . 3 . 4]"
2 25 PHE 2.788 0.378 28 0 "[ . 1 . 2 . 3 . 4]"
2 26 TYR 0.920 0.103 11 0 "[ . 1 . 2 . 3 . 4]"
2 27 THR 0.437 0.103 11 0 "[ . 1 . 2 . 3 . 4]"
2 28 PRO 0.266 0.117 14 0 "[ . 1 . 2 . 3 . 4]"
2 29 LYS 0.387 0.119 22 0 "[ . 1 . 2 . 3 . 4]"
2 30 THR 0.229 0.119 22 0 "[ . 1 . 2 . 3 . 4]"
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 19 CYS H 2 20 GLY QA 5.030 . 5.030 4.164 3.675 4.587 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 2 17 LEU HA 2 19 CYS H 5.120 . 5.120 4.581 4.192 5.120 . 22 0 "[ . 1 . 2 . 3 . 4]" 1
3 2 16 TYR HA 2 19 CYS H 4.570 . 4.570 3.587 3.179 3.906 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 10 ILE MD 2 5 HIS H 4.550 . 4.550 3.662 2.783 4.483 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 10 ILE MD 2 5 HIS HE1 4.030 . 4.030 3.202 2.393 4.342 0.312 37 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 10 ILE MG 2 5 HIS HE1 . . 5.000 5.152 4.698 5.328 0.328 36 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 13 LEU H 1 13 LEU MD2 4.290 . 4.290 3.562 1.883 4.326 0.036 29 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 13 LEU H 1 13 LEU MD1 4.290 . 4.290 4.041 3.528 4.385 0.095 36 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 2 ILE H 1 2 ILE MG 3.190 . 3.190 2.074 1.698 2.577 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 2 ILE H 1 2 ILE MD 4.510 . 4.510 4.464 4.315 4.568 0.058 16 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 10 ILE MG 2 4 GLN H 3.990 . 3.990 3.167 2.623 3.830 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 10 ILE MD 2 4 GLN H 5.090 . 5.090 4.327 2.660 5.246 0.156 29 0 "[ . 1 . 2 . 3 . 4]" 1
13 2 2 VAL QG 2 3 ASN H 3.570 . 3.570 2.999 2.351 3.721 0.151 7 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 2 ILE H 1 2 ILE HG13 4.710 . 4.710 4.473 4.334 4.658 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 13 LEU H 1 13 LEU HB2 4.020 . 4.020 2.853 2.087 3.704 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 13 LEU H 1 13 LEU HB3 4.020 . 4.020 2.634 2.015 3.610 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
17 2 18 VAL MG2 2 19 CYS H 3.890 . 3.890 3.690 2.394 4.143 0.253 30 0 "[ . 1 . 2 . 3 . 4]" 1
18 2 18 VAL MG1 2 19 CYS H 3.890 . 3.890 2.835 2.168 4.170 0.280 31 0 "[ . 1 . 2 . 3 . 4]" 1
19 2 17 LEU QD 2 18 VAL H 4.300 . 4.300 4.178 4.041 4.312 0.012 14 0 "[ . 1 . 2 . 3 . 4]" 1
20 2 18 VAL H 2 18 VAL MG2 4.560 . 4.560 3.308 1.973 3.920 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 2 18 VAL H 2 18 VAL MG1 4.560 . 4.560 2.455 1.968 3.847 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 2 17 LEU HB3 2 18 VAL H 4.570 . 4.570 3.615 3.303 3.875 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 2 6 LEU QD 2 7 CYS H 4.400 . 4.400 3.768 3.176 4.425 0.025 40 0 "[ . 1 . 2 . 3 . 4]" 1
24 2 15 LEU H 2 15 LEU MD2 4.860 . 4.860 4.281 4.045 4.463 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 2 6 LEU QD 2 15 LEU H 4.560 . 4.560 4.290 3.783 4.829 0.269 36 0 "[ . 1 . 2 . 3 . 4]" 1
26 2 15 LEU H 2 15 LEU MD1 4.860 . 4.860 4.001 3.756 4.226 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 2 ILE MG 1 3 VAL H 3.310 . 3.310 2.248 2.017 2.545 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 2 2 VAL H 2 2 VAL QG 3.490 . 3.490 2.185 1.812 2.779 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 2 15 LEU H 2 15 LEU HG 5.500 . 5.500 4.363 3.884 4.609 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 2 14 ALA MB 2 15 LEU H 3.450 . 3.450 2.539 2.364 2.800 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 2 15 LEU HB3 2 16 TYR H 3.760 . 3.760 2.667 2.447 3.009 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 2 15 LEU H 2 15 LEU HB2 3.660 . 3.660 2.246 2.005 2.482 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 16 LEU H 1 16 LEU HB3 4.140 . 4.140 2.684 2.403 3.425 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 16 LEU H 1 16 LEU HG 4.910 . 4.910 4.490 4.239 4.593 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 16 LEU HG 1 17 GLU H 5.390 . 5.390 4.365 3.891 5.135 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 1 GLY QA 1 2 ILE H 3.000 . 3.000 2.368 2.010 2.883 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 2 ILE H 1 3 VAL H 3.720 . 3.720 2.942 2.618 3.228 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 3 VAL H 1 3 VAL HB 3.500 . 3.500 2.607 2.428 2.743 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 16 LEU H 1 16 LEU HB2 4.140 . 4.140 2.295 2.061 2.585 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 3 VAL H 1 4 GLU QG 4.850 . 4.850 4.266 3.925 4.746 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
41 2 1 PHE QB 2 2 VAL H 3.960 . 3.960 3.344 1.931 3.916 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 19 TYR H 1 19 TYR QE 5.180 . 5.180 4.499 4.133 4.764 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
43 2 16 TYR QE 2 23 GLY H 5.500 . 5.500 4.059 1.940 5.701 0.201 38 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 16 LEU H 1 19 TYR QE 4.650 . 4.650 4.629 4.304 4.989 0.339 38 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 2 ILE H 1 19 TYR QE 4.730 . 4.730 4.490 3.595 5.031 0.301 18 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 2 ILE MG 1 4 GLU H 5.420 . 5.420 4.618 4.070 4.904 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
47 2 22 GLN H 2 22 GLN QG 3.550 . 3.550 2.591 1.864 3.332 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 5 GLN H 1 5 GLN QG 4.660 . 4.660 3.512 2.256 4.078 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 5 GLN QG 1 6 CYS H 5.080 . 5.080 3.990 3.226 4.570 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 7 CYS H 1 8 THR H 4.020 . 4.020 2.821 2.411 3.812 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 2 21 GLU H 2 21 GLU HG2 5.140 . 5.140 3.704 2.163 4.797 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
52 2 21 GLU H 2 21 GLU HG3 5.140 . 5.140 3.669 2.052 5.089 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 8 THR H 1 8 THR MG 4.540 . 4.540 2.590 1.997 3.520 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
54 2 27 THR H 2 27 THR HB 3.990 . 3.990 3.369 2.508 3.899 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 10 ILE H 1 10 ILE HB 3.750 . 3.750 2.681 2.275 3.800 0.050 18 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 10 ILE H 1 10 ILE MG 4.330 . 4.330 3.849 3.694 4.128 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 10 ILE H 1 10 ILE MD 4.450 . 4.450 3.801 2.225 4.521 0.071 7 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 10 ILE H 1 10 ILE HG12 4.770 . 4.770 2.888 2.219 4.308 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 12 SER H 1 15 GLN H 4.800 . 4.800 3.966 3.171 4.492 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 12 SER HB2 1 13 LEU H 4.000 . 4.000 3.384 2.505 4.015 0.015 12 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 12 SER HA 1 13 LEU H 3.060 . 3.060 2.366 2.205 2.645 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 13 LEU H 1 14 TYR H 3.780 . 3.780 2.731 2.478 3.150 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
63 2 5 HIS H 2 5 HIS HD2 3.700 . 3.700 3.215 2.604 3.796 0.096 10 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 14 TYR H 1 14 TYR HB3 3.820 . 3.820 2.552 2.263 2.838 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 14 TYR H 1 14 TYR HB2 3.820 . 3.820 2.413 2.188 2.760 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 14 TYR HB3 1 15 GLN H 4.510 . 4.510 2.590 2.344 2.801 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 14 TYR HB2 1 15 GLN H 4.510 . 4.510 3.847 3.608 4.054 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
68 2 10 HIS HA 2 10 HIS HD2 4.000 . 4.000 2.806 2.084 4.020 0.020 34 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 13 LEU HG 1 14 TYR H 4.660 . 4.660 3.567 2.234 4.726 0.066 1 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 14 TYR H 1 15 GLN H 4.060 . 4.060 2.758 2.473 2.989 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 14 TYR H 1 14 TYR QD 4.300 . 4.300 4.162 3.951 4.294 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 14 TYR HA 1 14 TYR QD 3.480 . 3.480 2.834 2.396 3.104 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 15 GLN H 1 15 GLN HB3 4.160 . 4.160 2.691 2.387 3.535 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 15 GLN H 1 15 GLN HG2 5.480 . 5.480 4.535 4.209 4.737 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 15 GLN H 1 15 GLN HG3 5.480 . 5.480 4.427 3.397 4.615 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 15 GLN H 1 15 GLN HB2 4.160 . 4.160 2.439 2.061 2.752 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 15 GLN H 1 16 LEU H 3.530 . 3.530 2.436 2.225 2.731 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
78 2 16 TYR H 2 16 TYR QD 4.250 . 4.250 4.179 3.950 4.270 0.020 20 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 14 TYR H 1 16 LEU H 4.480 . 4.480 4.023 3.788 4.331 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 17 GLU H 1 19 TYR H 4.840 . 4.840 4.284 4.156 4.456 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
81 2 13 GLU H 2 15 LEU H 5.500 . 5.500 4.057 3.807 4.247 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 2 25 PHE H 2 26 TYR H 5.280 . 5.280 3.862 2.342 4.626 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
83 2 16 TYR H 2 17 LEU H 3.730 . 3.730 2.694 2.557 2.836 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
84 2 24 PHE HB2 2 25 PHE H 4.160 . 4.160 3.303 2.350 4.348 0.188 25 0 "[ . 1 . 2 . 3 . 4]" 1
85 2 25 PHE H 2 25 PHE HB3 3.790 . 3.790 3.233 2.438 3.812 0.022 17 0 "[ . 1 . 2 . 3 . 4]" 1
86 2 24 PHE HB3 2 25 PHE H 4.160 . 4.160 3.553 1.740 4.235 0.075 14 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 16 LEU HA 1 19 TYR QD 3.290 . 3.290 2.011 1.858 2.283 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 16 LEU HA 1 16 LEU MD1 4.020 . 4.020 2.474 2.005 3.677 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 16 LEU HA 1 16 LEU MD2 4.020 . 4.020 3.716 2.113 3.933 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 16 LEU HA 1 18 ASN H 4.550 . 4.550 3.877 3.644 4.100 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 15 GLN HA 1 18 ASN H 4.600 . 4.600 3.494 3.216 3.930 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 18 ASN H 1 18 ASN HB2 3.770 . 3.770 2.362 2.142 2.627 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 17 GLU HB3 1 18 ASN H 4.680 . 4.680 3.801 3.184 4.219 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 17 GLU HB2 1 18 ASN H 4.680 . 4.680 3.200 2.880 4.068 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 16 LEU HA 1 19 TYR H 4.190 . 4.190 3.648 3.458 3.851 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 17 GLU HA 1 19 TYR H 4.540 . 4.540 3.724 3.307 4.018 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 19 TYR H 1 19 TYR HB2 3.790 . 3.790 2.454 2.245 2.695 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 19 TYR H 1 19 TYR HB3 3.790 . 3.790 3.631 3.547 3.723 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 18 ASN H 1 19 TYR H 3.570 . 3.570 2.576 2.387 2.764 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 19 TYR H 1 19 TYR QD 3.410 . 3.410 2.629 2.120 3.236 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 19 TYR H 1 20 CYS H 3.410 . 3.410 2.435 2.196 2.664 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 18 ASN HA 1 20 CYS H 4.610 . 4.610 3.583 3.319 3.911 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 20 CYS H 1 21 ASN H 4.640 . 4.640 2.918 2.091 4.605 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 20 CYS HA 1 21 ASN H 3.420 . 3.420 2.878 2.062 3.611 0.191 32 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 21 ASN H 1 21 ASN HB2 3.940 . 3.940 2.988 2.378 4.046 0.106 17 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 21 ASN H 1 21 ASN HB3 3.940 . 3.940 3.212 2.424 4.011 0.071 26 0 "[ . 1 . 2 . 3 . 4]" 1
107 2 1 PHE HA 2 1 PHE QD 3.750 . 3.750 2.990 2.203 3.774 0.024 17 0 "[ . 1 . 2 . 3 . 4]" 1
108 2 1 PHE QD 2 2 VAL HA 5.140 . 5.140 4.005 3.175 4.753 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 2 9 SER HA 2 12 VAL H 5.390 . 5.390 3.529 3.015 4.335 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 13 LEU MD2 2 1 PHE QD 4.720 . 4.720 3.136 2.231 4.838 0.118 5 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 13 LEU MD1 2 1 PHE QD 4.720 . 4.720 3.220 2.096 4.881 0.161 6 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 10 ILE MD 2 5 HIS HD2 4.540 . 4.540 3.790 2.852 4.844 0.304 35 0 "[ . 1 . 2 . 3 . 4]" 1
113 2 1 PHE HA 2 2 VAL H 3.140 . 3.140 2.254 1.987 2.740 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
114 2 1 PHE QD 2 2 VAL H 4.550 . 4.550 3.066 2.024 3.859 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
115 2 2 VAL HA 2 3 ASN H 2.710 . 2.710 2.193 2.047 2.502 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
116 2 3 ASN H 2 3 ASN QB 3.010 . 3.010 2.440 2.066 2.953 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
117 2 2 VAL HB 2 3 ASN H 4.360 . 4.360 3.847 2.512 4.460 0.100 34 0 "[ . 1 . 2 . 3 . 4]" 1
118 2 3 ASN HA 2 4 GLN H 2.910 . 2.910 2.252 2.087 3.083 0.173 36 0 "[ . 1 . 2 . 3 . 4]" 1
119 2 17 LEU HB2 2 18 VAL H 4.570 . 4.570 2.769 2.535 3.007 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
120 2 4 GLN HB3 2 5 HIS H 4.330 . 4.330 3.240 1.921 4.003 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
121 2 4 GLN HB2 2 5 HIS H 4.330 . 4.330 3.087 2.184 4.215 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
122 2 4 GLN HG3 2 5 HIS H 5.090 . 5.090 3.709 2.324 4.983 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
123 2 5 HIS H 2 5 HIS HB2 4.100 . 4.100 2.465 2.264 2.710 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
124 2 4 GLN HA 2 5 HIS H 3.070 . 3.070 2.520 2.284 2.713 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
125 2 6 LEU HA 2 7 CYS H 3.070 . 3.070 2.195 2.019 2.341 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
126 2 7 CYS H 2 10 HIS HB2 4.400 . 4.400 3.083 2.304 4.008 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
127 2 7 CYS H 2 10 HIS HB3 4.400 . 4.400 3.980 3.048 4.583 0.183 28 0 "[ . 1 . 2 . 3 . 4]" 1
128 2 7 CYS H 2 7 CYS HB2 3.910 . 3.910 2.923 2.263 3.369 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
129 2 7 CYS H 2 7 CYS HB3 3.910 . 3.910 3.235 2.798 3.883 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
130 2 9 SER H 2 10 HIS H 4.180 . 4.180 2.969 2.582 3.930 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
131 2 10 HIS H 2 12 VAL H 5.190 . 5.190 4.561 4.173 4.901 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
132 2 10 HIS H 2 10 HIS HB2 3.840 . 3.840 2.310 2.020 2.637 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
133 2 9 SER HB3 2 10 HIS H 4.760 . 4.760 3.813 2.207 4.301 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
134 2 9 SER HB2 2 10 HIS H 4.760 . 4.760 3.363 2.230 4.193 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
135 2 10 HIS HA 2 13 GLU H 4.140 . 4.140 3.498 3.116 3.801 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
136 2 12 VAL MG1 2 13 GLU H 4.080 . 4.080 3.539 2.304 4.290 0.210 39 0 "[ . 1 . 2 . 3 . 4]" 1
137 2 12 VAL MG2 2 13 GLU H 4.080 . 4.080 3.208 2.065 4.037 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
138 2 12 VAL H 2 12 VAL MG2 4.440 . 4.440 2.473 1.857 3.875 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
139 2 12 VAL H 2 12 VAL MG1 4.440 . 4.440 2.766 2.074 3.838 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
140 2 13 GLU H 2 13 GLU HB2 3.580 . 3.580 2.407 2.051 2.706 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
141 2 13 GLU H 2 13 GLU HB3 3.580 . 3.580 2.740 2.425 3.614 0.034 25 0 "[ . 1 . 2 . 3 . 4]" 1
142 2 12 VAL HB 2 13 GLU H 3.990 . 3.990 3.569 2.412 4.116 0.126 12 0 "[ . 1 . 2 . 3 . 4]" 1
143 1 18 ASN HB3 1 19 TYR H 4.350 . 4.350 3.151 2.570 3.475 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
144 2 13 GLU H 2 13 GLU QG 4.690 . 4.690 3.821 2.523 4.088 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
145 2 13 GLU HB3 2 14 ALA H 4.050 . 4.050 2.664 2.354 3.495 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
146 2 13 GLU HB2 2 14 ALA H 4.050 . 4.050 3.652 2.503 3.973 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
147 2 13 GLU QG 2 14 ALA H 4.590 . 4.590 3.897 3.486 4.613 0.023 23 0 "[ . 1 . 2 . 3 . 4]" 1
148 2 14 ALA H 2 14 ALA MB 3.040 . 3.040 2.235 2.156 2.321 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
149 2 13 GLU H 2 14 ALA MB 4.730 . 4.730 4.397 4.173 4.660 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
150 2 14 ALA H 2 17 LEU QD 4.490 . 4.490 4.281 4.039 4.595 0.105 22 0 "[ . 1 . 2 . 3 . 4]" 1
151 2 6 LEU QD 2 14 ALA H 4.660 . 4.660 3.750 3.332 4.342 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
152 2 12 VAL H 2 13 GLU H 3.850 . 3.850 2.581 2.279 2.741 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
153 2 13 GLU H 2 14 ALA H 3.560 . 3.560 2.723 2.545 2.926 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
154 2 14 ALA H 2 15 LEU H 3.480 . 3.480 2.630 2.459 2.806 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
155 2 24 PHE H 2 25 PHE H 3.950 . 3.950 2.923 1.770 4.328 0.378 28 0 "[ . 1 . 2 . 3 . 4]" 1
156 2 12 VAL HA 2 15 LEU H 4.670 . 4.670 3.358 2.967 3.948 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
157 2 12 VAL HA 2 16 TYR H 5.010 . 5.010 3.917 3.684 4.215 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
158 2 13 GLU HA 2 16 TYR H 4.130 . 4.130 3.390 3.134 3.726 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
159 2 16 TYR H 2 16 TYR QB 3.020 . 3.020 2.230 2.065 2.351 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
160 2 25 PHE H 2 25 PHE HB2 3.790 . 3.790 2.894 1.990 3.467 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
161 2 16 TYR HA 2 16 TYR QD 3.430 . 3.430 2.838 2.314 3.130 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
162 2 16 TYR QD 2 17 LEU HA 3.910 . 3.910 3.232 2.706 3.843 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
163 2 16 TYR HA 2 16 TYR QE 4.810 . 4.810 4.734 4.441 4.973 0.163 14 0 "[ . 1 . 2 . 3 . 4]" 1
164 2 16 TYR QD 2 17 LEU HG 4.510 . 4.510 2.869 2.281 3.685 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
165 2 16 TYR QD 2 17 LEU QD 3.570 . 3.570 2.958 2.555 3.653 0.083 37 0 "[ . 1 . 2 . 3 . 4]" 1
166 2 16 TYR QE 2 17 LEU QD 3.860 . 3.860 3.407 2.533 4.314 0.454 37 0 "[ . 1 . 2 . 3 . 4]" 1
167 2 16 TYR QD 2 17 LEU H 4.640 . 4.640 3.256 2.862 3.622 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
168 2 17 LEU H 2 17 LEU HG 4.120 . 4.120 2.489 2.188 2.733 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
169 2 17 LEU H 2 17 LEU QD 4.540 . 4.540 3.190 3.076 3.310 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
170 2 15 LEU HA 2 18 VAL H 4.160 . 4.160 3.447 3.140 3.662 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
171 2 18 VAL H 2 18 VAL HB 3.620 . 3.620 2.774 2.343 3.702 0.082 24 0 "[ . 1 . 2 . 3 . 4]" 1
172 2 18 VAL HB 2 19 CYS H 4.120 . 4.120 3.855 2.467 4.180 0.060 1 0 "[ . 1 . 2 . 3 . 4]" 1
173 2 19 CYS H 2 20 GLY H 3.560 . 3.560 2.467 1.792 2.997 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
174 2 17 LEU H 2 18 VAL H 3.960 . 3.960 2.758 2.566 2.950 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
175 2 18 VAL H 2 19 CYS H 3.540 . 3.540 2.537 2.373 2.750 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
176 2 15 LEU H 2 18 VAL H 5.430 . 5.430 4.826 4.699 4.989 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
177 2 16 TYR HA 2 20 GLY H 4.670 . 4.670 3.360 2.404 4.185 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
178 2 20 GLY H 2 21 GLU H 3.960 . 3.960 3.309 2.391 4.314 0.354 29 0 "[ . 1 . 2 . 3 . 4]" 1
179 2 20 GLY QA 2 21 GLU H 3.260 . 3.260 2.602 2.066 3.012 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
180 2 22 GLN H 2 23 GLY H 3.530 . 3.530 2.593 1.830 3.653 0.123 34 0 "[ . 1 . 2 . 3 . 4]" 1
181 2 11 LEU HA 2 14 ALA H 4.530 . 4.530 3.632 3.357 4.006 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
182 2 23 GLY H 2 24 PHE H 4.520 . 4.520 3.628 2.312 4.558 0.038 10 0 "[ . 1 . 2 . 3 . 4]" 1
183 2 15 LEU MD2 2 24 PHE QE . . 5.000 2.511 2.010 3.172 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
184 2 24 PHE HA 2 24 PHE QD 3.800 . 3.800 2.687 2.140 3.168 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
185 2 16 TYR HA 2 24 PHE QE 3.970 . 3.970 3.031 2.331 3.876 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
186 2 24 PHE H 2 24 PHE QD 3.800 . 3.800 3.067 1.921 3.678 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
187 2 16 TYR H 2 24 PHE QD 5.050 . 5.050 4.404 3.381 5.198 0.148 12 0 "[ . 1 . 2 . 3 . 4]" 1
188 2 24 PHE QD 2 25 PHE H 5.290 . 5.290 4.383 3.712 4.898 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
189 2 16 TYR H 2 24 PHE QE 4.590 . 4.590 3.360 2.599 4.750 0.160 31 0 "[ . 1 . 2 . 3 . 4]" 1
190 2 25 PHE H 2 25 PHE QD 4.990 . 4.990 4.064 2.374 4.568 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
191 2 24 PHE HA 2 25 PHE H 3.490 . 3.490 3.143 2.055 3.635 0.145 15 0 "[ . 1 . 2 . 3 . 4]" 1
192 1 13 LEU HA 1 16 LEU H 4.210 . 4.210 3.130 2.760 3.420 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
193 1 13 LEU HA 1 17 GLU H 4.630 . 4.630 3.750 3.363 4.157 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
194 2 2 VAL H 2 3 ASN H 5.270 . 5.270 4.385 3.327 4.677 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
195 2 16 TYR H 2 18 VAL H 5.500 . 5.500 4.233 3.967 4.445 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
196 2 26 TYR H 2 26 TYR QB 3.110 . 3.110 2.664 2.235 2.992 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
197 2 25 PHE HA 2 25 PHE QD 3.580 . 3.580 2.721 2.065 3.095 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
198 2 11 LEU H 2 13 GLU H 4.930 . 4.930 3.939 3.618 4.184 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
199 2 25 PHE QD 2 26 TYR H 5.180 . 5.180 3.766 1.735 4.909 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
200 2 25 PHE HA 2 25 PHE QE 4.650 . 4.650 4.503 4.241 4.738 0.088 38 0 "[ . 1 . 2 . 3 . 4]" 1
201 2 25 PHE HA 2 26 TYR H 3.160 . 3.160 2.372 2.082 2.826 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
202 2 26 TYR HA 2 27 THR H 3.040 . 3.040 2.203 2.056 2.480 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
203 2 26 TYR H 2 26 TYR QD 4.550 . 4.550 4.348 4.103 4.576 0.026 22 0 "[ . 1 . 2 . 3 . 4]" 1
204 2 26 TYR QB 2 27 THR H 4.030 . 4.030 3.742 3.297 4.012 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
205 2 26 TYR HA 2 26 TYR QD 3.610 . 3.610 2.609 2.146 2.987 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
206 2 26 TYR HA 2 26 TYR QE 4.670 . 4.670 4.597 4.363 4.741 0.071 21 0 "[ . 1 . 2 . 3 . 4]" 1
207 1 2 ILE MD 1 19 TYR QD 4.210 . 4.210 2.703 2.056 3.300 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
208 1 19 TYR QD 2 15 LEU MD1 4.680 . 4.680 3.395 2.476 4.131 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
209 1 2 ILE MG 1 19 TYR QD 4.470 . 4.470 4.254 2.646 4.671 0.201 37 0 "[ . 1 . 2 . 3 . 4]" 1
210 1 16 LEU MD2 1 19 TYR QD 4.980 . 4.980 4.677 2.305 5.273 0.293 26 0 "[ . 1 . 2 . 3 . 4]" 1
211 1 19 TYR QD 2 15 LEU MD2 4.680 . 4.680 4.341 3.602 4.997 0.317 34 0 "[ . 1 . 2 . 3 . 4]" 1
212 1 16 LEU MD1 1 19 TYR QD 4.980 . 4.980 3.131 2.053 4.799 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
213 2 27 THR H 2 27 THR MG 4.020 . 4.020 3.147 1.982 4.030 0.010 11 0 "[ . 1 . 2 . 3 . 4]" 1
214 1 10 ILE H 1 10 ILE HG13 4.770 . 4.770 3.319 1.885 4.134 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
215 2 26 TYR H 2 27 THR H 4.390 . 4.390 4.223 3.573 4.493 0.103 11 0 "[ . 1 . 2 . 3 . 4]" 1
216 2 28 PRO HA 2 29 LYS H 2.900 . 2.900 2.303 2.128 2.583 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
217 2 29 LYS H 2 30 THR H 4.370 . 4.370 3.158 1.851 4.390 0.020 28 0 "[ . 1 . 2 . 3 . 4]" 1
218 2 28 PRO QG 2 29 LYS H 4.740 . 4.740 4.394 3.946 4.857 0.117 14 0 "[ . 1 . 2 . 3 . 4]" 1
219 2 29 LYS HA 2 30 THR H 3.520 . 3.520 2.726 2.068 3.639 0.119 22 0 "[ . 1 . 2 . 3 . 4]" 1
220 2 30 THR H 2 30 THR HB 4.050 . 4.050 3.319 2.664 4.051 0.001 8 0 "[ . 1 . 2 . 3 . 4]" 1
221 2 10 HIS H 2 11 LEU H 3.970 . 3.970 2.743 2.540 2.949 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
222 2 29 LYS HB3 2 30 THR H 4.740 . 4.740 3.994 2.144 4.670 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
223 2 29 LYS HB2 2 30 THR H 4.740 . 4.740 4.099 2.617 4.627 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
224 2 15 LEU HG 2 24 PHE QE 4.640 . 4.640 3.750 2.460 4.948 0.308 38 0 "[ . 1 . 2 . 3 . 4]" 1
225 1 2 ILE MD 1 19 TYR QE 4.440 . 4.440 3.184 2.649 3.866 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
226 1 2 ILE MG 1 19 TYR QE 4.330 . 4.330 4.195 1.999 4.665 0.335 35 0 "[ . 1 . 2 . 3 . 4]" 1
227 1 2 ILE HG13 1 19 TYR QE 4.500 . 4.500 3.210 2.618 4.780 0.280 26 0 "[ . 1 . 2 . 3 . 4]" 1
228 1 2 ILE HG12 1 19 TYR QE 4.500 . 4.500 4.436 2.432 4.688 0.188 27 0 "[ . 1 . 2 . 3 . 4]" 1
229 2 26 TYR QE 2 28 PRO QG 5.500 . 5.500 3.763 2.763 5.268 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
230 2 3 ASN QB 2 3 ASN HD22 3.750 . 3.750 3.256 3.179 3.396 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
231 1 2 ILE HA 1 19 TYR QE 4.150 . 4.150 3.623 2.290 4.610 0.460 39 0 "[ . 1 . 2 . 3 . 4]" 1
232 2 16 TYR QE 2 17 LEU HA 4.560 . 4.560 4.251 3.814 4.740 0.180 37 0 "[ . 1 . 2 . 3 . 4]" 1
233 1 14 TYR HA 1 14 TYR QE 4.720 . 4.720 4.655 4.371 4.876 0.156 39 0 "[ . 1 . 2 . 3 . 4]" 1
234 1 16 LEU HA 1 19 TYR QE 4.070 . 4.070 2.902 2.385 3.309 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
235 2 26 TYR QE 2 28 PRO HA 4.670 . 4.670 3.534 2.240 4.745 0.075 19 0 "[ . 1 . 2 . 3 . 4]" 1
236 2 26 TYR QE 2 27 THR HA 5.500 . 5.500 5.053 4.158 5.521 0.021 22 0 "[ . 1 . 2 . 3 . 4]" 1
237 1 19 TYR HA 1 19 TYR QE 4.960 . 4.960 4.647 4.449 4.828 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
238 2 26 TYR QE 2 27 THR H 4.950 . 4.950 4.348 3.729 5.021 0.071 24 0 "[ . 1 . 2 . 3 . 4]" 1
239 2 26 TYR QD 2 27 THR H 4.370 . 4.370 3.248 2.560 3.900 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
240 2 11 LEU H 2 14 ALA H 5.500 . 5.500 4.727 4.574 4.905 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
241 2 24 PHE H 2 24 PHE QE 5.500 . 5.500 4.815 3.729 5.790 0.290 19 0 "[ . 1 . 2 . 3 . 4]" 1
242 2 10 HIS H 2 10 HIS HD2 4.260 . 4.260 3.315 2.342 4.136 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
243 1 19 TYR QD 1 20 CYS H 4.770 . 4.770 4.558 4.222 4.819 0.049 22 0 "[ . 1 . 2 . 3 . 4]" 1
244 1 18 ASN HB2 1 19 TYR H 4.350 . 4.350 4.003 3.796 4.206 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
245 2 1 PHE QE 2 18 VAL MG2 4.820 . 4.820 4.277 2.631 5.283 0.463 19 0 "[ . 1 . 2 . 3 . 4]" 1
246 2 1 PHE QE 2 18 VAL MG1 4.820 . 4.820 4.230 2.199 5.276 0.456 40 0 "[ . 1 . 2 . 3 . 4]" 1
247 2 1 PHE QE 2 3 ASN HA 4.330 . 4.330 2.874 2.073 4.112 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
248 2 4 GLN HA 2 5 HIS HD2 5.310 . 5.310 4.813 3.939 5.343 0.033 4 0 "[ . 1 . 2 . 3 . 4]" 1
249 2 26 TYR QE 2 28 PRO QD 4.640 . 4.640 3.288 2.320 4.223 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
250 1 19 TYR HA 1 19 TYR QD 3.370 . 3.370 2.739 2.278 3.213 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
251 2 18 VAL MG2 2 19 CYS HA 5.460 . 5.460 4.230 3.315 5.664 0.204 5 0 "[ . 1 . 2 . 3 . 4]" 1
252 2 18 VAL MG1 2 19 CYS HA 5.460 . 5.460 3.988 3.177 5.579 0.119 31 0 "[ . 1 . 2 . 3 . 4]" 1
253 1 10 ILE HA 1 10 ILE MG 3.720 . 3.720 2.425 2.258 2.654 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
254 1 10 ILE HA 1 10 ILE MD 4.100 . 4.100 2.854 2.003 4.002 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
255 1 10 ILE MG 2 4 GLN HA 5.170 . 5.170 3.446 2.544 4.482 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
256 1 10 ILE MG 2 5 HIS HA 4.990 . 4.990 4.026 2.979 4.962 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
257 1 10 ILE MD 2 4 GLN HA 4.460 . 4.460 3.053 2.121 4.796 0.336 35 0 "[ . 1 . 2 . 3 . 4]" 1
258 1 10 ILE MD 2 5 HIS HA 4.930 . 4.930 3.800 2.155 4.859 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
259 1 10 ILE MG 2 3 ASN HA 4.430 . 4.430 3.562 2.973 4.473 0.043 35 0 "[ . 1 . 2 . 3 . 4]" 1
260 2 6 LEU HA 2 6 LEU QD 3.370 . 3.370 2.272 2.015 3.447 0.077 25 0 "[ . 1 . 2 . 3 . 4]" 1
261 2 11 LEU HA 2 14 ALA MB 3.810 . 3.810 3.020 2.702 3.359 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
262 2 6 LEU QD 2 11 LEU HA 3.600 . 3.600 2.503 1.977 3.132 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
263 2 11 LEU HA 2 11 LEU MD1 4.040 . 4.040 2.646 1.927 3.832 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
264 2 27 THR HA 2 27 THR MG 3.470 . 3.470 2.617 2.145 3.294 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
265 1 17 GLU HA 2 18 VAL MG1 4.670 . 4.670 3.750 2.411 4.901 0.231 24 0 "[ . 1 . 2 . 3 . 4]" 1
266 2 15 LEU HA 2 18 VAL MG1 4.620 . 4.620 2.662 1.970 4.352 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
267 2 18 VAL HA 2 18 VAL MG1 3.300 . 3.300 2.984 2.295 3.295 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
268 1 8 THR HA 1 8 THR MG 3.360 . 3.360 2.623 2.223 3.281 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
269 1 16 LEU HA 1 16 LEU HG 4.210 . 4.210 2.797 2.250 3.833 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
270 2 17 LEU HA 2 17 LEU HG 4.210 . 4.210 2.895 2.721 3.105 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
271 2 6 LEU HB3 2 11 LEU HA 4.500 . 4.500 2.347 2.003 3.953 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
272 2 11 LEU HA 2 11 LEU MD2 4.040 . 4.040 3.655 2.321 3.997 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
273 2 2 VAL HA 2 2 VAL QG 3.240 . 3.240 2.275 2.068 2.479 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
274 1 17 GLU HA 2 18 VAL MG2 4.670 . 4.670 4.119 2.721 5.039 0.369 40 0 "[ . 1 . 2 . 3 . 4]" 1
275 2 14 ALA HA 2 17 LEU QD 3.100 . 3.100 2.348 2.072 2.576 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
276 2 17 LEU HA 2 17 LEU QD 3.580 . 3.580 2.180 1.996 2.368 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
277 2 15 LEU HA 2 15 LEU MD1 4.060 . 4.060 2.851 1.967 3.845 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
278 2 15 LEU HA 2 15 LEU MD2 4.060 . 4.060 3.416 2.191 3.969 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
279 2 18 VAL HA 2 18 VAL MG2 3.300 . 3.300 2.469 2.171 3.306 0.006 26 0 "[ . 1 . 2 . 3 . 4]" 1
280 1 13 LEU HA 1 13 LEU MD2 3.970 . 3.970 3.674 2.073 4.144 0.174 27 0 "[ . 1 . 2 . 3 . 4]" 1
281 1 13 LEU HA 1 16 LEU HB2 4.520 . 4.520 2.859 2.182 3.332 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
282 1 3 VAL HA 1 3 VAL MG1 3.700 . 3.700 2.447 2.282 3.340 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
283 1 3 VAL HA 1 3 VAL MG2 3.700 . 3.700 2.424 2.226 2.582 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
284 1 2 ILE MG 1 3 VAL HA 4.310 . 4.310 3.565 3.233 4.069 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
285 2 27 THR MG 2 28 PRO QD 4.750 . 4.750 3.684 2.769 4.422 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
286 2 6 LEU QD 2 10 HIS HB2 4.360 . 4.360 3.534 2.695 4.446 0.086 14 0 "[ . 1 . 2 . 3 . 4]" 1
287 2 12 VAL HA 2 12 VAL MG1 3.490 . 3.490 2.575 2.177 3.316 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
288 2 12 VAL HA 2 12 VAL MG2 3.490 . 3.490 2.783 2.238 3.297 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
289 2 6 LEU QD 2 10 HIS HB3 4.360 . 4.360 2.554 1.963 3.724 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
290 1 2 ILE MD 1 19 TYR HB2 4.760 . 4.760 3.419 2.994 4.501 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
291 1 19 TYR HB2 2 15 LEU MD2 5.660 . 5.660 3.277 2.492 4.585 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
292 1 6 CYS HB2 2 11 LEU MD2 4.640 . 4.640 3.206 2.062 4.700 0.060 37 0 "[ . 1 . 2 . 3 . 4]" 1
293 1 6 CYS HB2 2 11 LEU MD1 4.640 . 4.640 2.965 2.021 4.308 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
294 2 16 TYR QB 2 17 LEU QD 4.170 . 4.170 4.021 3.744 4.270 0.100 31 0 "[ . 1 . 2 . 3 . 4]" 1
295 1 19 TYR HB3 2 15 LEU MD1 5.660 . 5.660 2.918 2.418 3.679 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
296 1 19 TYR HB3 2 15 LEU MD2 5.660 . 5.660 3.313 2.144 4.159 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
297 1 6 CYS HB3 2 11 LEU MD2 4.640 . 4.640 3.387 2.327 4.763 0.123 28 0 "[ . 1 . 2 . 3 . 4]" 1
298 1 10 ILE MG 2 3 ASN QB 3.440 . 3.440 2.410 2.050 3.676 0.236 7 0 "[ . 1 . 2 . 3 . 4]" 1
299 1 10 ILE MD 2 3 ASN QB 4.400 . 4.400 3.886 2.799 4.887 0.487 7 0 "[ . 1 . 2 . 3 . 4]" 1
300 2 13 GLU QG 2 17 LEU QD 4.160 . 4.160 2.994 2.276 4.531 0.371 9 0 "[ . 1 . 2 . 3 . 4]" 1
301 2 4 GLN HG3 2 6 LEU QD 4.660 . 4.660 3.426 2.086 4.952 0.292 31 0 "[ . 1 . 2 . 3 . 4]" 1
302 1 10 ILE HB 1 10 ILE MD 3.710 . 3.710 2.983 2.278 3.351 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
303 2 29 LYS HB3 2 29 LYS QD 3.770 . 3.770 2.552 2.216 3.363 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
304 1 16 LEU MD2 2 15 LEU HB2 3.870 . 3.870 3.453 2.695 3.910 0.040 9 0 "[ . 1 . 2 . 3 . 4]" 1
305 1 16 LEU MD1 2 15 LEU HB2 3.870 . 3.870 3.163 2.354 4.042 0.172 39 0 "[ . 1 . 2 . 3 . 4]" 1
306 1 16 LEU MD1 2 14 ALA MB 4.330 . 4.330 3.617 2.652 4.543 0.213 36 0 "[ . 1 . 2 . 3 . 4]" 1
307 1 10 ILE MD 1 10 ILE MG 3.160 . 3.160 2.117 1.984 2.314 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
308 2 29 LYS HB2 2 29 LYS QD 3.770 . 3.770 2.485 2.203 3.316 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
309 2 13 GLU HA 2 16 TYR QB 3.430 . 3.430 2.632 2.302 2.950 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
310 2 13 GLU HA 2 13 GLU QG 3.790 . 3.790 2.465 2.222 2.914 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
311 1 15 GLN HA 1 15 GLN HG3 4.210 . 4.210 2.562 2.221 3.118 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
312 2 22 GLN HA 2 22 GLN QG 3.590 . 3.590 2.820 2.321 3.454 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
313 1 17 GLU HA 1 17 GLU HG3 4.050 . 4.050 3.184 2.634 3.790 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
314 2 20 GLY QA 2 21 GLU HA 4.250 . 4.250 4.143 3.848 4.399 0.149 23 0 "[ . 1 . 2 . 3 . 4]" 1
315 1 3 VAL H 1 4 GLU H 4.140 . 4.140 2.825 2.551 3.059 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
316 2 13 GLU H 2 15 LEU HB3 5.500 . 5.500 5.268 4.909 5.701 0.201 32 0 "[ . 1 . 2 . 3 . 4]" 1
317 2 13 GLU H 2 15 LEU HB2 5.500 . 5.500 5.462 4.864 5.705 0.205 40 0 "[ . 1 . 2 . 3 . 4]" 1
318 2 1 PHE HZ 2 2 VAL QG 5.280 . 5.280 5.277 4.675 5.740 0.460 8 0 "[ . 1 . 2 . 3 . 4]" 1
319 2 15 LEU HB3 2 24 PHE QE 4.920 . 4.920 2.630 1.935 3.949 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
320 2 15 LEU HB2 2 24 PHE QE 4.920 . 4.920 4.210 3.655 5.084 0.164 38 0 "[ . 1 . 2 . 3 . 4]" 1
321 2 11 LEU H 2 11 LEU MD1 5.500 . 5.500 4.175 4.038 4.294 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
322 2 11 LEU H 2 11 LEU MD2 5.500 . 5.500 4.207 4.041 4.377 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
323 2 6 LEU QD 2 11 LEU H 5.240 . 5.240 4.001 3.438 4.664 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
324 2 15 LEU MD1 2 24 PHE QE 5.500 . 5.500 3.804 2.395 4.887 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
325 2 12 VAL MG2 2 24 PHE QD 5.430 . 5.430 3.949 2.051 5.118 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
326 2 15 LEU HB3 2 24 PHE QD 4.890 . 4.890 4.460 3.762 4.984 0.094 27 0 "[ . 1 . 2 . 3 . 4]" 1
327 1 16 LEU HG 1 19 TYR QE 5.480 . 5.480 5.186 3.319 5.665 0.185 16 0 "[ . 1 . 2 . 3 . 4]" 1
328 2 12 VAL HB 2 24 PHE QE 5.100 . 5.100 4.515 2.461 5.291 0.191 11 0 "[ . 1 . 2 . 3 . 4]" 1
329 2 12 VAL HA 2 24 PHE QE 4.950 . 4.950 3.802 2.959 4.852 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
330 2 12 VAL MG1 2 24 PHE QD 5.430 . 5.430 3.532 2.084 4.942 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
331 2 16 TYR HA 2 24 PHE QD 4.920 . 4.920 3.585 2.262 4.729 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
332 2 15 LEU HA 2 24 PHE QE 5.500 . 5.500 4.820 4.116 5.554 0.054 38 0 "[ . 1 . 2 . 3 . 4]" 1
333 1 14 TYR QD 1 15 GLN HA 4.570 . 4.570 3.612 3.091 4.238 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
334 2 2 VAL QG 2 4 GLN H 4.890 . 4.890 3.953 1.937 5.010 0.120 13 0 "[ . 1 . 2 . 3 . 4]" 1
335 2 4 GLN H 2 6 LEU QD 4.820 . 4.820 3.601 2.348 4.877 0.057 35 0 "[ . 1 . 2 . 3 . 4]" 1
336 1 15 GLN HA 1 18 ASN HB3 4.880 . 4.880 3.881 3.298 4.668 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
337 2 2 VAL HA 2 3 ASN QB 4.610 . 4.610 4.327 3.922 4.753 0.143 7 0 "[ . 1 . 2 . 3 . 4]" 1
338 1 17 GLU HA 1 17 GLU HG2 4.050 . 4.050 2.528 2.220 3.740 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
339 2 10 HIS HA 2 13 GLU HB2 4.330 . 4.330 3.206 2.203 3.991 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
340 2 27 THR HA 2 28 PRO QG 4.730 . 4.730 4.050 3.864 4.243 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
341 2 6 LEU HB2 2 11 LEU HA 4.500 . 4.500 3.579 2.485 4.283 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
342 1 4 GLU HA 1 8 THR MG 4.550 . 4.550 3.813 2.859 4.730 0.180 11 0 "[ . 1 . 2 . 3 . 4]" 1
343 2 15 LEU HA 2 18 VAL MG2 4.620 . 4.620 4.061 1.881 4.898 0.278 39 0 "[ . 1 . 2 . 3 . 4]" 1
344 1 4 GLU QG 1 8 THR MG 5.240 . 5.240 4.806 4.088 5.653 0.413 37 0 "[ . 1 . 2 . 3 . 4]" 1
345 2 27 THR HA 2 28 PRO QD 3.270 . 3.270 2.177 1.962 2.351 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
346 1 2 ILE H 1 2 ILE HG12 4.710 . 4.710 4.518 4.231 4.725 0.015 26 0 "[ . 1 . 2 . 3 . 4]" 1
347 2 4 GLN HG2 2 5 HIS H 5.090 . 5.090 4.002 2.139 4.803 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
348 2 5 HIS H 2 5 HIS HB3 4.100 . 4.100 3.637 3.543 3.727 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
349 2 10 HIS HA 2 13 GLU HB3 4.330 . 4.330 2.782 2.181 4.150 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
350 2 15 LEU HB3 2 16 TYR HA 4.730 . 4.730 4.209 3.811 4.497 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
351 2 12 VAL HA 2 15 LEU HB3 4.560 . 4.560 2.674 2.155 3.108 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
352 1 15 GLN HA 1 15 GLN HG2 4.210 . 4.210 3.324 2.725 3.880 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
353 2 14 ALA HA 2 18 VAL H 5.190 . 5.190 4.181 3.959 4.469 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
354 1 12 SER HB3 1 13 LEU H 4.000 . 4.000 3.342 2.264 4.152 0.152 31 0 "[ . 1 . 2 . 3 . 4]" 1
355 2 3 ASN QB 2 4 GLN H 3.940 . 3.940 3.484 2.820 4.010 0.070 7 0 "[ . 1 . 2 . 3 . 4]" 1
356 1 15 GLN HA 1 18 ASN HB2 4.880 . 4.880 3.202 2.596 3.775 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
357 1 18 ASN H 1 18 ASN HB3 3.770 . 3.770 2.740 2.466 3.182 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
358 1 17 GLU H 1 18 ASN H 3.650 . 3.650 2.757 2.605 2.905 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
359 1 13 LEU HA 1 16 LEU HB3 4.520 . 4.520 2.358 2.070 3.488 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
360 2 15 LEU HA 2 19 CYS H 4.120 . 4.120 3.894 3.415 4.164 0.044 26 0 "[ . 1 . 2 . 3 . 4]" 1
361 2 10 HIS H 2 10 HIS HB3 3.840 . 3.840 3.537 3.188 3.722 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
362 2 16 TYR QB 2 17 LEU H 3.770 . 3.770 2.588 2.304 2.780 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
363 2 11 LEU HG 2 12 VAL H 5.500 . 5.500 3.896 3.057 4.966 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
364 2 15 LEU HA 2 18 VAL HB 4.770 . 4.770 4.142 2.408 4.985 0.215 20 0 "[ . 1 . 2 . 3 . 4]" 1
365 1 13 LEU HA 1 16 LEU MD1 4.500 . 4.500 4.307 2.852 4.782 0.282 9 0 "[ . 1 . 2 . 3 . 4]" 1
366 1 13 LEU HA 1 13 LEU MD1 3.970 . 3.970 3.082 2.080 4.111 0.141 17 0 "[ . 1 . 2 . 3 . 4]" 1
367 1 13 LEU HA 1 16 LEU MD2 4.500 . 4.500 3.258 2.748 4.459 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
368 1 13 LEU MD2 2 1 PHE QB 4.790 . 4.790 3.046 2.137 5.028 0.238 17 0 "[ . 1 . 2 . 3 . 4]" 1
369 1 13 LEU MD1 2 1 PHE QB 4.790 . 4.790 3.462 2.250 4.863 0.073 36 0 "[ . 1 . 2 . 3 . 4]" 1
370 2 1 PHE QB 2 2 VAL QG 4.810 . 4.810 4.334 2.926 4.842 0.032 22 0 "[ . 1 . 2 . 3 . 4]" 1
371 1 2 ILE MD 1 19 TYR HB3 4.760 . 4.760 3.081 2.190 4.498 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
372 1 6 CYS HB3 2 11 LEU MD1 4.640 . 4.640 2.763 2.061 4.326 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
373 2 2 VAL QG 2 3 ASN QB 4.640 . 4.640 4.344 3.677 4.844 0.204 5 0 "[ . 1 . 2 . 3 . 4]" 1
374 2 4 GLN HG2 2 6 LEU QD 4.660 . 4.660 3.680 2.575 4.687 0.027 12 0 "[ . 1 . 2 . 3 . 4]" 1
375 2 6 LEU QD 2 14 ALA MB 3.480 . 3.480 2.146 1.911 2.735 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
376 2 14 ALA MB 2 17 LEU QD 3.290 . 3.290 3.591 3.344 3.788 0.498 5 0 "[ . 1 . 2 . 3 . 4]" 1
377 1 16 LEU MD2 2 14 ALA MB 4.330 . 4.330 2.924 2.116 4.277 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
378 1 2 ILE MD 1 2 ILE MG 3.870 . 3.870 2.192 2.029 3.310 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
379 1 5 GLN H 1 5 GLN QB 3.850 . 3.850 2.240 2.022 2.403 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
380 2 7 CYS H 2 10 HIS H 4.910 . 4.910 4.410 3.850 5.143 0.233 32 0 "[ . 1 . 2 . 3 . 4]" 1
381 2 1 PHE QD 2 3 ASN HA 4.790 . 4.790 3.907 2.980 4.753 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
382 2 1 PHE HZ 2 3 ASN HA 5.140 . 5.140 4.510 3.290 5.251 0.111 11 0 "[ . 1 . 2 . 3 . 4]" 1
383 1 2 ILE MG 2 15 LEU QD 5.010 . 5.010 3.929 2.421 5.246 0.236 39 0 "[ . 1 . 2 . 3 . 4]" 1
384 1 2 ILE QG 1 3 VAL H 5.090 . 5.090 3.605 3.008 4.057 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
385 1 2 ILE QG 1 3 VAL HA 4.480 . 4.480 3.497 2.975 4.042 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
386 1 2 ILE QG 1 19 TYR QD 5.290 . 5.290 3.786 3.165 4.201 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
387 1 2 ILE QG 1 19 TYR QE 3.930 . 3.930 3.075 2.414 3.858 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
388 1 3 VAL H 1 3 VAL QG 3.090 . 3.090 2.067 1.805 2.321 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
389 1 3 VAL QG 1 7 CYS QB 4.280 . 4.280 3.091 2.136 3.838 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
390 1 6 CYS H 2 11 LEU QD 5.440 . 5.440 3.760 3.333 4.447 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
391 1 6 CYS QB 1 7 CYS H 4.460 . 4.460 2.857 2.215 3.188 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
392 1 6 CYS QB 2 11 LEU QD 3.530 . 3.530 2.199 1.885 2.559 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
393 1 7 CYS H 2 11 LEU QD 5.440 . 5.440 3.947 3.148 4.717 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
394 1 7 CYS QB 2 11 LEU QD 5.280 . 5.280 4.103 2.400 5.361 0.081 37 0 "[ . 1 . 2 . 3 . 4]" 1
395 1 9 SER QB 1 10 ILE H 4.010 . 4.010 2.812 1.869 3.932 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
396 1 10 ILE H 1 10 ILE QG 4.100 . 4.100 2.474 1.873 3.037 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
397 1 10 ILE QG 2 5 HIS HE1 4.230 . 4.230 2.888 2.403 3.871 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
398 1 10 ILE MD 2 5 HIS QB 5.090 . 5.090 4.326 3.365 5.132 0.042 17 0 "[ . 1 . 2 . 3 . 4]" 1
399 1 11 CYS QB 1 12 SER H 4.340 . 4.340 3.272 2.365 3.953 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
400 1 12 SER H 1 12 SER QB 3.650 . 3.650 2.618 2.223 3.244 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
401 1 12 SER H 1 15 GLN QB 4.440 . 4.440 3.108 2.520 3.673 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
402 1 12 SER HA 1 13 LEU QB 4.710 . 4.710 4.315 4.050 4.850 0.140 40 0 "[ . 1 . 2 . 3 . 4]" 1
403 1 12 SER QB 1 13 LEU H 3.480 . 3.480 2.809 2.238 3.488 0.008 19 0 "[ . 1 . 2 . 3 . 4]" 1
404 1 12 SER QB 1 14 TYR H 4.270 . 4.270 2.782 2.204 3.420 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
405 1 12 SER QB 1 14 TYR QD 4.880 . 4.880 4.632 3.783 5.149 0.269 40 0 "[ . 1 . 2 . 3 . 4]" 1
406 1 13 LEU H 1 13 LEU QB 3.140 . 3.140 2.289 1.999 2.574 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
407 1 13 LEU HA 1 13 LEU QD 3.490 . 3.490 2.703 2.061 3.498 0.008 13 0 "[ . 1 . 2 . 3 . 4]" 1
408 1 13 LEU HA 1 16 LEU QB 3.980 . 3.980 2.205 2.017 2.531 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
409 1 13 LEU HA 1 16 LEU QD 3.830 . 3.830 3.126 2.726 4.008 0.178 34 0 "[ . 1 . 2 . 3 . 4]" 1
410 1 13 LEU QB 1 14 TYR H 4.130 . 4.130 3.035 2.491 3.715 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
411 1 13 LEU QB 2 1 PHE QD 5.030 . 5.030 3.100 2.114 5.242 0.212 11 0 "[ . 1 . 2 . 3 . 4]" 1
412 1 13 LEU QD 1 14 TYR H 5.070 . 5.070 3.631 2.160 4.239 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
413 1 13 LEU QD 2 1 PHE QD 4.140 . 4.140 2.588 2.072 3.117 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
414 1 13 LEU QD 2 1 PHE QE 5.280 . 5.280 3.105 2.063 4.066 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
415 1 14 TYR HA 1 17 GLU QB 4.560 . 4.560 3.318 2.530 4.341 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
416 1 14 TYR QB 1 15 GLN H 3.960 . 3.960 2.551 2.321 2.748 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
417 1 14 TYR QD 1 15 GLN QB 4.310 . 4.310 3.781 3.165 4.245 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
418 1 15 GLN H 1 15 GLN QB 3.410 . 3.410 2.225 2.030 2.354 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
419 1 15 GLN H 1 15 GLN QG 4.740 . 4.740 3.983 3.262 4.143 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
420 1 15 GLN HA 1 15 GLN QG 3.630 . 3.630 2.470 2.191 2.997 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
421 1 15 GLN HA 1 18 ASN QB 4.220 . 4.220 3.047 2.554 3.623 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
422 1 15 GLN HA 1 18 ASN QD 5.250 . 5.250 4.677 3.629 5.436 0.186 21 0 "[ . 1 . 2 . 3 . 4]" 1
423 1 15 GLN QB 1 16 LEU H 3.520 . 3.520 2.618 2.386 2.880 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
424 1 15 GLN QB 1 19 TYR QE 4.560 . 4.560 3.849 2.992 4.471 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
425 1 15 GLN QG 1 19 TYR QE 4.780 . 4.780 2.910 2.143 4.782 0.002 30 0 "[ . 1 . 2 . 3 . 4]" 1
426 1 16 LEU H 1 16 LEU QB 3.410 . 3.410 2.157 2.036 2.332 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
427 1 16 LEU HA 1 16 LEU QD 3.450 . 3.450 2.385 1.998 3.101 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
428 1 16 LEU HA 2 15 LEU QD 4.100 . 4.100 3.934 3.355 4.411 0.311 34 0 "[ . 1 . 2 . 3 . 4]" 1
429 1 16 LEU QB 1 17 GLU H 4.300 . 4.300 2.642 2.408 2.941 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
430 1 16 LEU QB 1 19 TYR QE 5.340 . 5.340 4.545 3.947 5.114 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
431 1 16 LEU QB 2 18 VAL QG 4.210 . 4.210 3.317 2.286 4.186 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
432 1 16 LEU HG 2 15 LEU QD 4.100 . 4.100 2.693 2.066 4.410 0.310 34 0 "[ . 1 . 2 . 3 . 4]" 1
433 1 16 LEU HG 2 18 VAL QG 4.560 . 4.560 3.275 2.233 4.308 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
434 1 16 LEU QD 1 19 TYR H 5.070 . 5.070 4.516 3.723 5.083 0.013 39 0 "[ . 1 . 2 . 3 . 4]" 1
435 1 16 LEU QD 1 19 TYR QD 4.280 . 4.280 2.994 2.045 4.247 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
436 1 16 LEU QD 1 19 TYR QE 5.130 . 5.130 3.615 2.272 4.949 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
437 1 16 LEU QD 2 1 PHE QE 5.440 . 5.440 3.003 1.967 4.491 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
438 1 16 LEU QD 2 14 ALA MB 3.340 . 3.340 2.720 2.096 3.757 0.417 35 0 "[ . 1 . 2 . 3 . 4]" 1
439 1 16 LEU QD 2 15 LEU HA 4.320 . 4.320 2.483 2.002 3.025 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
440 1 16 LEU QD 2 15 LEU HG 4.010 . 4.010 3.459 2.094 4.502 0.492 25 0 "[ . 1 . 2 . 3 . 4]" 1
441 1 16 LEU QD 2 15 LEU QD 5.010 . 5.010 2.360 1.903 3.512 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
442 1 16 LEU QD 2 18 VAL QG 3.540 . 3.540 2.131 1.923 2.505 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
443 1 17 GLU H 1 17 GLU QB 3.350 . 3.350 2.252 2.053 2.474 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
444 1 17 GLU H 1 17 GLU QG 3.600 . 3.600 2.606 2.051 3.285 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
445 1 17 GLU HA 1 17 GLU QG 3.520 . 3.520 2.415 2.117 3.344 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
446 1 17 GLU HA 2 18 VAL QG 3.930 . 3.930 3.303 2.304 4.148 0.218 38 0 "[ . 1 . 2 . 3 . 4]" 1
447 1 17 GLU QB 1 18 ASN H 4.120 . 4.120 3.033 2.783 3.687 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
448 1 17 GLU QG 1 18 ASN H 5.120 . 5.120 4.440 2.568 4.746 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
449 1 17 GLU QG 2 18 VAL QG 3.630 . 3.630 2.757 2.014 3.569 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
450 1 18 ASN H 1 18 ASN QB 3.280 . 3.280 2.215 2.104 2.306 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
451 1 18 ASN QB 1 19 TYR QD 4.540 . 4.540 3.841 3.149 4.715 0.175 39 0 "[ . 1 . 2 . 3 . 4]" 1
452 1 19 TYR H 1 19 TYR QB 3.250 . 3.250 2.417 2.222 2.624 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
453 1 19 TYR QB 2 15 LEU QD 3.480 . 3.480 2.184 1.848 2.756 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
454 1 19 TYR HB2 2 15 LEU MD1 5.660 . 5.660 2.435 2.074 3.060 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
455 1 19 TYR QD 2 15 LEU QD 3.830 . 3.830 3.261 2.462 3.819 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
456 1 19 TYR QE 2 15 LEU QD 5.040 . 5.040 4.593 3.466 5.102 0.062 12 0 "[ . 1 . 2 . 3 . 4]" 1
457 1 20 CYS H 1 20 CYS QB 3.680 . 3.680 2.430 2.109 3.050 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
458 1 20 CYS QB 1 21 ASN H 4.110 . 4.110 3.534 1.916 4.071 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
459 1 21 ASN H 1 21 ASN QD 5.180 . 5.180 4.430 3.164 5.213 0.033 4 0 "[ . 1 . 2 . 3 . 4]" 1
460 2 1 PHE QD 2 18 VAL QG 4.770 . 4.770 3.925 2.943 4.928 0.158 35 0 "[ . 1 . 2 . 3 . 4]" 1
461 2 1 PHE HZ 2 18 VAL QG 5.280 . 5.280 4.861 3.405 5.522 0.242 27 0 "[ . 1 . 2 . 3 . 4]" 1
462 2 4 GLN H 2 4 GLN QG 4.170 . 4.170 3.113 2.185 4.348 0.178 31 0 "[ . 1 . 2 . 3 . 4]" 1
463 2 4 GLN QB 2 5 HIS H 3.700 . 3.700 2.523 1.907 3.560 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
464 2 4 GLN QG 2 5 HIS H 4.370 . 4.370 3.286 2.051 4.208 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
465 2 4 GLN QG 2 6 LEU QD 3.890 . 3.890 3.067 2.020 4.113 0.223 31 0 "[ . 1 . 2 . 3 . 4]" 1
466 2 5 HIS H 2 5 HIS QB 3.580 . 3.580 2.427 2.239 2.646 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
467 2 6 LEU HA 2 10 HIS QB 4.090 . 4.090 3.154 2.191 3.889 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
468 2 6 LEU QB 2 6 LEU QD 2.800 . 2.800 1.944 1.861 2.104 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
469 2 6 LEU QB 2 7 CYS H 4.220 . 4.220 3.336 2.592 3.971 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
470 2 6 LEU QB 2 10 HIS QB 3.930 . 3.930 3.513 2.465 4.116 0.186 8 0 "[ . 1 . 2 . 3 . 4]" 1
471 2 6 LEU QB 2 11 LEU H 4.040 . 4.040 3.616 2.846 4.137 0.097 8 0 "[ . 1 . 2 . 3 . 4]" 1
472 2 6 LEU QB 2 11 LEU HA 3.660 . 3.660 2.270 1.993 2.950 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
473 2 6 LEU QD 2 10 HIS QB 3.650 . 3.650 2.486 1.940 3.469 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
474 2 7 CYS H 2 7 CYS QB 3.410 . 3.410 2.658 2.186 2.885 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
475 2 7 CYS H 2 10 HIS QB 3.800 . 3.800 2.944 2.286 3.750 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
476 2 9 SER H 2 9 SER QB 3.470 . 3.470 2.690 2.114 3.458 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
477 2 9 SER HA 2 9 SER QB 2.610 . 2.610 2.282 2.117 2.428 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
478 2 9 SER HA 2 12 VAL QG 3.530 . 3.530 2.457 2.011 3.085 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
479 2 9 SER QB 2 10 HIS H 3.930 . 3.930 3.010 2.190 3.694 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
480 2 9 SER QB 2 10 HIS HD2 4.330 . 4.330 3.949 2.841 4.596 0.266 31 0 "[ . 1 . 2 . 3 . 4]" 1
481 2 9 SER QB 2 12 VAL QG 4.340 . 4.340 3.681 2.758 4.447 0.107 14 0 "[ . 1 . 2 . 3 . 4]" 1
482 2 10 HIS H 2 10 HIS QB 3.370 . 3.370 2.280 2.004 2.585 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
483 2 10 HIS HA 2 13 GLU QB 3.790 . 3.790 2.494 2.151 2.906 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
484 2 11 LEU H 2 11 LEU QD 4.790 . 4.790 3.730 3.645 3.815 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
485 2 11 LEU H 2 12 VAL QG 4.190 . 4.190 3.859 3.533 4.277 0.087 20 0 "[ . 1 . 2 . 3 . 4]" 1
486 2 11 LEU HA 2 11 LEU QD 3.500 . 3.500 2.410 1.922 3.099 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
487 2 11 LEU HG 2 15 LEU QD 4.340 . 4.340 3.864 3.019 4.707 0.367 37 0 "[ . 1 . 2 . 3 . 4]" 1
488 2 11 LEU QD 2 15 LEU HB2 5.440 . 5.440 3.373 2.514 4.183 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
489 2 11 LEU QD 2 15 LEU HB3 5.360 . 5.360 4.497 3.359 5.395 0.035 6 0 "[ . 1 . 2 . 3 . 4]" 1
490 2 11 LEU QD 2 15 LEU QD 4.720 . 4.720 3.110 2.227 3.851 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
491 2 12 VAL H 2 12 VAL QG 3.610 . 3.610 2.019 1.823 2.302 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
492 2 12 VAL HA 2 12 VAL QG 3.050 . 3.050 2.232 2.097 2.361 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
493 2 12 VAL HA 2 15 LEU QD 4.230 . 4.230 3.185 2.712 3.719 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
494 2 12 VAL QG 2 13 GLU H 3.530 . 3.530 2.662 2.060 3.401 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
495 2 12 VAL QG 2 15 LEU QD 4.540 . 4.540 3.278 2.612 3.965 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
496 2 12 VAL QG 2 24 PHE QB 5.280 . 5.280 3.609 2.458 5.294 0.014 23 0 "[ . 1 . 2 . 3 . 4]" 1
497 2 12 VAL QG 2 24 PHE QD 4.520 . 4.520 2.928 2.045 4.079 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
498 2 12 VAL QG 2 24 PHE QE 4.380 . 4.380 2.966 2.155 4.522 0.142 35 0 "[ . 1 . 2 . 3 . 4]" 1
499 2 13 GLU H 2 13 GLU QB 3.130 . 3.130 2.224 2.024 2.351 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
500 2 14 ALA HA 2 17 LEU QB 3.610 . 3.610 2.659 2.425 2.931 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
501 2 14 ALA HA 2 18 VAL QG 4.630 . 4.630 4.363 3.721 4.911 0.281 10 0 "[ . 1 . 2 . 3 . 4]" 1
502 2 14 ALA MB 2 18 VAL QG 4.290 . 4.290 3.723 3.132 4.173 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
503 2 15 LEU H 2 15 LEU QD 4.270 . 4.270 3.669 3.527 3.777 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
504 2 15 LEU H 2 18 VAL QG 4.620 . 4.620 4.230 3.882 4.688 0.068 21 0 "[ . 1 . 2 . 3 . 4]" 1
505 2 15 LEU HA 2 15 LEU QD 3.090 . 3.090 2.428 1.961 3.086 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
506 2 15 LEU HA 2 18 VAL QG 3.540 . 3.540 2.216 1.872 3.284 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
507 2 15 LEU HB2 2 18 VAL QG 4.880 . 4.880 4.312 3.953 5.073 0.193 7 0 "[ . 1 . 2 . 3 . 4]" 1
508 2 15 LEU QD 2 16 TYR H 5.170 . 5.170 3.901 3.437 4.268 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
509 2 15 LEU QD 2 18 VAL QG 3.900 . 3.900 2.915 2.278 3.864 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
510 2 15 LEU QD 2 24 PHE QB 5.280 . 5.280 5.113 4.115 5.709 0.429 27 0 "[ . 1 . 2 . 3 . 4]" 1
511 2 15 LEU QD 2 24 PHE QD 4.450 . 4.450 3.913 3.325 4.537 0.087 27 0 "[ . 1 . 2 . 3 . 4]" 1
512 2 15 LEU QD 2 24 PHE QE 4.150 . 4.150 2.458 1.997 3.083 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
513 2 16 TYR H 2 18 VAL QG 5.110 . 5.110 4.481 4.139 5.194 0.084 21 0 "[ . 1 . 2 . 3 . 4]" 1
514 2 17 LEU H 2 17 LEU QB 3.650 . 3.650 2.347 2.180 2.503 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
515 2 17 LEU QB 2 18 VAL H 3.790 . 3.790 2.684 2.465 2.885 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
516 2 17 LEU QB 2 18 VAL QG 4.220 . 4.220 3.636 2.693 4.121 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
517 2 18 VAL H 2 18 VAL QG 3.240 . 3.240 2.148 1.898 2.365 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
518 2 18 VAL HA 2 18 VAL QG 2.860 . 2.860 2.243 2.111 2.368 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
519 2 18 VAL QG 2 19 CYS H 3.380 . 3.380 2.512 2.159 3.281 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
520 2 18 VAL QG 2 19 CYS HA 4.260 . 4.260 3.458 3.069 3.947 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
521 2 18 VAL QG 2 19 CYS QB 5.280 . 5.280 3.105 2.004 4.469 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
522 2 18 VAL QG 2 24 PHE QE 5.440 . 5.440 5.345 4.782 5.927 0.487 3 0 "[ . 1 . 2 . 3 . 4]" 1
523 2 19 CYS H 2 19 CYS QB 3.390 . 3.390 2.455 1.978 3.429 0.039 25 0 "[ . 1 . 2 . 3 . 4]" 1
524 2 19 CYS QB 2 20 GLY H 3.710 . 3.710 3.047 2.274 4.059 0.349 38 0 "[ . 1 . 2 . 3 . 4]" 1
525 2 20 GLY QA 2 21 GLU QB 5.260 . 5.260 4.241 3.368 4.833 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
526 2 21 GLU H 2 21 GLU QB 3.670 . 3.670 2.598 1.960 3.463 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
527 2 21 GLU H 2 21 GLU QG 4.380 . 4.380 3.151 2.028 4.378 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
528 2 21 GLU QB 2 22 GLN H 3.960 . 3.960 2.833 1.693 4.017 0.057 16 0 "[ . 1 . 2 . 3 . 4]" 1
529 2 22 GLN H 2 23 GLY QA 4.910 . 4.910 4.343 3.651 4.882 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
530 2 24 PHE H 2 24 PHE QB 3.610 . 3.610 2.644 1.982 3.507 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
531 2 25 PHE H 2 25 PHE QB 3.210 . 3.210 2.631 1.975 2.958 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
532 2 25 PHE QB 2 26 TYR H 4.380 . 4.380 3.586 2.593 4.121 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
533 2 28 PRO QB 2 29 LYS H 4.090 . 4.090 3.042 2.409 4.045 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
534 2 29 LYS H 2 29 LYS QB 3.590 . 3.590 2.654 2.192 3.321 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
535 1 6 CYS SG 1 11 CYS SG 2.100 . 2.100 2.029 1.992 2.084 0.008 29 0 "[ . 1 . 2 . 3 . 4]" 1
536 1 6 CYS SG 1 11 CYS CB 3.100 3.000 3.100 3.041 2.955 3.129 0.045 40 0 "[ . 1 . 2 . 3 . 4]" 1
537 1 6 CYS CB 1 11 CYS SG 3.100 3.000 3.100 3.058 2.958 3.148 0.048 30 0 "[ . 1 . 2 . 3 . 4]" 1
538 1 7 CYS SG 2 7 CYS SG 2.100 . 2.100 2.032 1.974 2.087 0.026 32 0 "[ . 1 . 2 . 3 . 4]" 1
539 1 7 CYS SG 2 7 CYS CB 3.100 3.000 3.100 3.029 2.945 3.116 0.055 32 0 "[ . 1 . 2 . 3 . 4]" 1
540 1 7 CYS CB 2 7 CYS SG 3.100 3.000 3.100 3.057 2.957 3.157 0.057 12 0 "[ . 1 . 2 . 3 . 4]" 1
541 1 20 CYS SG 2 19 CYS SG 2.100 . 2.100 2.028 1.990 2.060 0.010 39 0 "[ . 1 . 2 . 3 . 4]" 1
542 1 20 CYS SG 2 19 CYS CB 3.100 3.000 3.100 3.039 2.934 3.142 0.066 27 0 "[ . 1 . 2 . 3 . 4]" 1
543 1 20 CYS CB 2 19 CYS SG 3.100 3.000 3.100 3.035 2.955 3.144 0.045 39 0 "[ . 1 . 2 . 3 . 4]" 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 6
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 104.156
_Distance_constraint_stats_list.Viol_max 0.336
_Distance_constraint_stats_list.Viol_rms 0.0495
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0108
_Distance_constraint_stats_list.Viol_average_violations_only 0.1447
_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 7 CYS 1.017 0.278 23 0 "[ . 1 . 2 . 3 . 4]"
1 8 THR 0.827 0.278 23 0 "[ . 1 . 2 . 3 . 4]"
1 9 SER 0.074 0.045 8 0 "[ . 1 . 2 . 3 . 4]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 13 LEU 1.513 0.336 27 0 "[ . 1 . 2 . 3 . 4]"
2 1 PHE 1.513 0.336 27 0 "[ . 1 . 2 . 3 . 4]"
2 5 HIS 0.074 0.045 8 0 "[ . 1 . 2 . 3 . 4]"
2 6 LEU 0.190 0.082 34 0 "[ . 1 . 2 . 3 . 4]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
2 24 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
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 15 LEU MD2 2 24 PHE QD 5.000 . 5.000 4.059 3.422 4.714 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
2 1 10 ILE HG12 2 5 HIS HE1 5.000 . 5.000 3.242 2.421 4.008 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
3 1 7 CYS HA 2 6 LEU H 5.000 . 5.000 4.224 2.939 5.082 0.082 34 0 "[ . 1 . 2 . 3 . 4]" 2
4 1 9 SER HA 2 5 HIS HE1 5.000 . 5.000 3.266 2.186 5.045 0.045 8 0 "[ . 1 . 2 . 3 . 4]" 2
5 1 13 LEU MD1 2 1 PHE QE 5.000 . 5.000 3.708 2.071 5.336 0.336 27 0 "[ . 1 . 2 . 3 . 4]" 2
6 1 7 CYS HA 1 8 THR MG 5.000 . 5.000 4.704 3.823 5.278 0.278 23 0 "[ . 1 . 2 . 3 . 4]" 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 32
_Distance_constraint_stats_list.Viol_count 545
_Distance_constraint_stats_list.Viol_total 1365.714
_Distance_constraint_stats_list.Viol_max 0.319
_Distance_constraint_stats_list.Viol_rms 0.0454
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0267
_Distance_constraint_stats_list.Viol_average_violations_only 0.0626
_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 1 GLY 2.429 0.164 35 0 "[ . 1 . 2 . 3 . 4]"
1 2 ILE 1.164 0.117 11 0 "[ . 1 . 2 . 3 . 4]"
1 3 VAL 1.239 0.198 21 0 "[ . 1 . 2 . 3 . 4]"
1 5 GLN 2.429 0.164 35 0 "[ . 1 . 2 . 3 . 4]"
1 6 CYS 1.164 0.117 11 0 "[ . 1 . 2 . 3 . 4]"
1 7 CYS 1.239 0.198 21 0 "[ . 1 . 2 . 3 . 4]"
1 12 SER 0.615 0.132 30 0 "[ . 1 . 2 . 3 . 4]"
1 13 LEU 0.415 0.076 13 0 "[ . 1 . 2 . 3 . 4]"
1 15 GLN 4.207 0.319 39 0 "[ . 1 . 2 . 3 . 4]"
1 16 LEU 5.920 0.217 11 0 "[ . 1 . 2 . 3 . 4]"
1 17 GLU 3.503 0.178 30 0 "[ . 1 . 2 . 3 . 4]"
1 18 ASN 4.207 0.319 39 0 "[ . 1 . 2 . 3 . 4]"
1 19 TYR 5.305 0.217 11 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 3.087 0.178 30 0 "[ . 1 . 2 . 3 . 4]"
2 9 SER 2.001 0.157 32 0 "[ . 1 . 2 . 3 . 4]"
2 10 HIS 1.199 0.117 31 0 "[ . 1 . 2 . 3 . 4]"
2 11 LEU 2.292 0.142 38 0 "[ . 1 . 2 . 3 . 4]"
2 12 VAL 0.404 0.138 35 0 "[ . 1 . 2 . 3 . 4]"
2 13 GLU 5.044 0.191 34 0 "[ . 1 . 2 . 3 . 4]"
2 14 ALA 4.152 0.227 27 0 "[ . 1 . 2 . 3 . 4]"
2 15 LEU 4.210 0.163 18 0 "[ . 1 . 2 . 3 . 4]"
2 16 TYR 2.276 0.296 38 0 "[ . 1 . 2 . 3 . 4]"
2 17 LEU 3.043 0.191 34 0 "[ . 1 . 2 . 3 . 4]"
2 18 VAL 2.953 0.227 27 0 "[ . 1 . 2 . 3 . 4]"
2 19 CYS 1.918 0.163 18 0 "[ . 1 . 2 . 3 . 4]"
2 20 GLY 1.872 0.296 38 0 "[ . 1 . 2 . 3 . 4]"
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 16 TYR O 2 20 GLY H 2.000 . 2.000 1.986 1.758 2.296 0.296 38 0 "[ . 1 . 2 . 3 . 4]" 3
2 2 16 TYR O 2 20 GLY N 3.000 2.700 3.000 2.875 2.701 3.025 0.025 38 0 "[ . 1 . 2 . 3 . 4]" 3
3 2 15 LEU O 2 19 CYS H 2.000 . 2.000 1.975 1.733 2.163 0.163 18 0 "[ . 1 . 2 . 3 . 4]" 3
4 2 15 LEU O 2 19 CYS N 3.000 2.700 3.000 2.920 2.702 3.139 0.139 18 0 "[ . 1 . 2 . 3 . 4]" 3
5 2 14 ALA O 2 18 VAL H 2.000 . 2.000 2.041 1.870 2.227 0.227 27 0 "[ . 1 . 2 . 3 . 4]" 3
6 2 14 ALA O 2 18 VAL N 3.000 2.700 3.000 2.992 2.857 3.148 0.148 27 0 "[ . 1 . 2 . 3 . 4]" 3
7 2 13 GLU O 2 17 LEU H 2.000 . 2.000 2.033 1.872 2.191 0.191 34 0 "[ . 1 . 2 . 3 . 4]" 3
8 2 13 GLU O 2 17 LEU N 3.000 2.700 3.000 3.000 2.846 3.178 0.178 34 0 "[ . 1 . 2 . 3 . 4]" 3
9 2 12 VAL O 2 16 TYR H 2.000 . 2.000 1.934 1.798 2.138 0.138 35 0 "[ . 1 . 2 . 3 . 4]" 3
10 2 12 VAL O 2 16 TYR N 3.000 2.700 3.000 2.865 2.760 3.091 0.091 35 0 "[ . 1 . 2 . 3 . 4]" 3
11 2 11 LEU O 2 15 LEU H 2.000 . 2.000 2.009 1.861 2.142 0.142 38 0 "[ . 1 . 2 . 3 . 4]" 3
12 2 11 LEU O 2 15 LEU N 3.000 2.700 3.000 2.985 2.813 3.119 0.119 38 0 "[ . 1 . 2 . 3 . 4]" 3
13 2 10 HIS O 2 14 ALA H 2.000 . 2.000 1.988 1.805 2.117 0.117 31 0 "[ . 1 . 2 . 3 . 4]" 3
14 2 10 HIS O 2 14 ALA N 3.000 2.700 3.000 2.954 2.796 3.071 0.071 27 0 "[ . 1 . 2 . 3 . 4]" 3
15 2 9 SER O 2 13 GLU H 2.000 . 2.000 2.002 1.815 2.157 0.157 32 0 "[ . 1 . 2 . 3 . 4]" 3
16 2 9 SER O 2 13 GLU N 3.000 2.700 3.000 2.955 2.807 3.098 0.098 36 0 "[ . 1 . 2 . 3 . 4]" 3
17 1 17 GLU O 1 20 CYS H 2.000 . 2.000 2.048 1.906 2.178 0.178 30 0 "[ . 1 . 2 . 3 . 4]" 3
18 1 17 GLU O 1 20 CYS N 3.000 2.700 3.000 2.974 2.818 3.123 0.123 30 0 "[ . 1 . 2 . 3 . 4]" 3
19 1 16 LEU O 1 19 TYR H 2.000 . 2.000 2.089 1.969 2.217 0.217 11 0 "[ . 1 . 2 . 3 . 4]" 3
20 1 16 LEU O 1 19 TYR N 3.000 2.700 3.000 3.027 2.920 3.144 0.144 11 0 "[ . 1 . 2 . 3 . 4]" 3
21 1 15 GLN O 1 18 ASN H 2.000 . 2.000 2.089 1.907 2.319 0.319 39 0 "[ . 1 . 2 . 3 . 4]" 3
22 1 15 GLN O 1 18 ASN N 3.000 2.700 3.000 2.967 2.848 3.090 0.090 28 0 "[ . 1 . 2 . 3 . 4]" 3
23 1 13 LEU O 1 17 GLU H 2.000 . 2.000 1.943 1.812 2.076 0.076 13 0 "[ . 1 . 2 . 3 . 4]" 3
24 1 13 LEU O 1 17 GLU N 3.000 2.700 3.000 2.906 2.778 3.025 0.025 13 0 "[ . 1 . 2 . 3 . 4]" 3
25 1 12 SER O 1 16 LEU H 2.000 . 2.000 1.958 1.823 2.132 0.132 30 0 "[ . 1 . 2 . 3 . 4]" 3
26 1 12 SER O 1 16 LEU N 3.000 2.700 3.000 2.940 2.827 3.100 0.100 30 0 "[ . 1 . 2 . 3 . 4]" 3
27 1 3 VAL O 1 7 CYS H 2.000 . 2.000 1.989 1.819 2.198 0.198 21 0 "[ . 1 . 2 . 3 . 4]" 3
28 1 3 VAL O 1 7 CYS N 3.000 2.700 3.000 2.920 2.747 3.079 0.079 26 0 "[ . 1 . 2 . 3 . 4]" 3
29 1 2 ILE O 1 6 CYS H 2.000 . 2.000 1.979 1.819 2.117 0.117 11 0 "[ . 1 . 2 . 3 . 4]" 3
30 1 2 ILE O 1 6 CYS N 3.000 2.700 3.000 2.963 2.800 3.094 0.094 17 0 "[ . 1 . 2 . 3 . 4]" 3
31 1 1 GLY O 1 5 GLN H 2.000 . 2.000 2.029 1.862 2.164 0.164 35 0 "[ . 1 . 2 . 3 . 4]" 3
32 1 1 GLY O 1 5 GLN N 3.000 2.700 3.000 2.974 2.867 3.100 0.100 32 0 "[ . 1 . 2 . 3 . 4]" 3
stop_
save_
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