NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581549 |
2ru8   |
11549 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ru8
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 641
_Distance_constraint_stats_list.Viol_count 495
_Distance_constraint_stats_list.Viol_total 135.834
_Distance_constraint_stats_list.Viol_max 0.097
_Distance_constraint_stats_list.Viol_rms 0.0043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0137
_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 MET 0.145 0.020 14 0 "[ . 1 . 2]"
1 2 PHE 0.086 0.012 6 0 "[ . 1 . 2]"
1 3 ALA 0.288 0.035 15 0 "[ . 1 . 2]"
1 4 MET 0.235 0.035 15 0 "[ . 1 . 2]"
1 5 TYR 0.337 0.039 18 0 "[ . 1 . 2]"
1 6 PRO 0.013 0.007 11 0 "[ . 1 . 2]"
1 7 ASP 0.220 0.024 12 0 "[ . 1 . 2]"
1 8 TRP 1.976 0.080 18 0 "[ . 1 . 2]"
1 9 GLN 0.003 0.003 11 0 "[ . 1 . 2]"
1 10 PRO 0.013 0.013 12 0 "[ . 1 . 2]"
1 11 ASP 0.080 0.039 12 0 "[ . 1 . 2]"
1 12 ALA 0.007 0.005 12 0 "[ . 1 . 2]"
1 13 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PHE 0.027 0.005 18 0 "[ . 1 . 2]"
1 15 ILE 0.003 0.003 17 0 "[ . 1 . 2]"
1 16 ARG 0.053 0.009 8 0 "[ . 1 . 2]"
1 17 LEU 0.063 0.010 4 0 "[ . 1 . 2]"
1 18 ALA 0.023 0.007 11 0 "[ . 1 . 2]"
1 19 ALA 0.001 0.001 2 0 "[ . 1 . 2]"
1 20 LEU 0.522 0.029 2 0 "[ . 1 . 2]"
1 21 TRP 0.040 0.006 17 0 "[ . 1 . 2]"
1 22 GLY 0.001 0.001 2 0 "[ . 1 . 2]"
1 23 VAL 0.025 0.005 17 0 "[ . 1 . 2]"
1 24 ALA 0.002 0.002 2 0 "[ . 1 . 2]"
1 25 LEU 0.001 0.001 13 0 "[ . 1 . 2]"
1 26 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LEU 0.017 0.007 8 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 PHE 0.019 0.006 17 0 "[ . 1 . 2]"
1 38 ILE 0.111 0.017 6 0 "[ . 1 . 2]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 TRP 0.132 0.019 19 0 "[ . 1 . 2]"
1 42 GLN 0.010 0.007 11 0 "[ . 1 . 2]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLU 0.016 0.005 4 0 "[ . 1 . 2]"
1 45 GLY 0.004 0.002 7 0 "[ . 1 . 2]"
1 46 LYS 0.283 0.045 7 0 "[ . 1 . 2]"
1 47 VAL 1.106 0.045 7 0 "[ . 1 . 2]"
1 48 PHE 0.140 0.019 19 0 "[ . 1 . 2]"
1 49 HIS 0.089 0.011 12 0 "[ . 1 . 2]"
1 50 HIS 0.032 0.011 12 0 "[ . 1 . 2]"
1 51 VAL 0.111 0.016 14 0 "[ . 1 . 2]"
1 52 GLN 0.315 0.050 8 0 "[ . 1 . 2]"
1 53 TRP 0.303 0.050 8 0 "[ . 1 . 2]"
1 54 GLN 0.162 0.016 14 0 "[ . 1 . 2]"
1 55 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 LYS 0.009 0.005 12 0 "[ . 1 . 2]"
1 57 LEU 0.100 0.010 8 0 "[ . 1 . 2]"
1 58 ALA 0.083 0.013 17 0 "[ . 1 . 2]"
1 59 ARG 0.002 0.002 19 0 "[ . 1 . 2]"
1 60 SER 0.130 0.022 17 0 "[ . 1 . 2]"
1 61 LEU 0.013 0.004 8 0 "[ . 1 . 2]"
1 62 GLN 0.021 0.006 15 0 "[ . 1 . 2]"
1 63 ILE 0.928 0.075 15 0 "[ . 1 . 2]"
1 64 GLY 0.826 0.075 15 0 "[ . 1 . 2]"
1 65 ARG 0.013 0.006 15 0 "[ . 1 . 2]"
1 66 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 GLY 0.002 0.002 4 0 "[ . 1 . 2]"
1 70 GLY 0.002 0.002 4 0 "[ . 1 . 2]"
1 71 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 LYS 0.147 0.051 1 0 "[ . 1 . 2]"
1 74 ARG 0.243 0.097 9 0 "[ . 1 . 2]"
1 75 ASP 0.097 0.097 9 0 "[ . 1 . 2]"
1 76 VAL 0.009 0.009 16 0 "[ . 1 . 2]"
1 77 ASN 0.020 0.019 2 0 "[ . 1 . 2]"
1 78 THR 0.020 0.019 2 0 "[ . 1 . 2]"
1 79 VAL 0.089 0.028 14 0 "[ . 1 . 2]"
1 80 SER 0.006 0.006 1 0 "[ . 1 . 2]"
1 81 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 82 PRO 0.018 0.018 20 0 "[ . 1 . 2]"
1 83 ASP 0.077 0.039 3 0 "[ . 1 . 2]"
1 84 SER 0.141 0.039 3 0 "[ . 1 . 2]"
1 85 GLN 0.081 0.038 12 0 "[ . 1 . 2]"
1 86 ILE 0.354 0.070 13 0 "[ . 1 . 2]"
1 90 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 ARG 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 1 8 TRP HD1 1 41 TRP HE1 4.300 . 4.300 4.050 3.660 4.311 0.011 5 0 "[ . 1 . 2]" 1
2 1 23 VAL HA 1 24 ALA H 3.000 . 3.000 2.148 2.141 2.152 . 0 0 "[ . 1 . 2]" 1
3 1 24 ALA H 1 24 ALA MB 3.100 . 4.100 2.324 2.117 2.451 . 0 0 "[ . 1 . 2]" 1
4 1 23 VAL MG1 1 24 ALA H 3.400 . 4.400 2.841 2.449 3.059 . 0 0 "[ . 1 . 2]" 1
5 1 21 TRP HE1 1 54 GLN HE21 3.800 . 3.800 3.132 2.275 3.607 . 0 0 "[ . 1 . 2]" 1
6 1 8 TRP HE1 1 37 PHE QD 4.500 . 5.500 4.606 3.477 5.182 . 0 0 "[ . 1 . 2]" 1
7 1 8 TRP HE1 1 41 TRP HD1 4.300 . 4.300 2.657 2.156 3.147 . 0 0 "[ . 1 . 2]" 1
8 1 6 PRO HA 1 8 TRP HE1 4.200 . 4.200 3.037 2.602 3.568 . 0 0 "[ . 1 . 2]" 1
9 1 2 PHE HA 1 3 ALA H 3.100 . 3.100 2.155 2.138 2.198 . 0 0 "[ . 1 . 2]" 1
10 1 2 PHE QB 1 3 ALA H 3.500 . 4.500 3.522 3.256 3.786 . 0 0 "[ . 1 . 2]" 1
11 1 3 ALA H 1 3 ALA MB 3.100 . 4.100 2.198 2.099 2.346 . 0 0 "[ . 1 . 2]" 1
12 1 3 ALA H 1 47 VAL MG1 3.900 . 4.900 2.304 2.060 2.483 . 0 0 "[ . 1 . 2]" 1
13 1 36 SER QB 1 37 PHE H 3.900 . 4.900 2.766 2.494 3.470 . 0 0 "[ . 1 . 2]" 1
14 1 37 PHE H 1 37 PHE HB2 3.600 . 3.600 2.255 2.119 2.432 . 0 0 "[ . 1 . 2]" 1
15 1 34 LEU HA 1 37 PHE H 4.200 . 4.200 3.540 3.290 3.776 . 0 0 "[ . 1 . 2]" 1
16 1 25 LEU H 1 25 LEU HG 3.900 . 3.900 3.186 2.231 3.901 0.001 13 0 "[ . 1 . 2]" 1
17 1 24 ALA MB 1 25 LEU H 3.400 . 4.400 3.360 3.069 3.542 . 0 0 "[ . 1 . 2]" 1
18 1 24 ALA HA 1 25 LEU H 3.100 . 3.100 2.167 2.139 2.217 . 0 0 "[ . 1 . 2]" 1
19 1 8 TRP H 1 8 TRP HB2 3.500 . 3.500 3.565 3.550 3.580 0.080 18 0 "[ . 1 . 2]" 1
20 1 7 ASP H 1 8 TRP H 3.700 . 3.700 2.298 1.973 2.615 . 0 0 "[ . 1 . 2]" 1
21 1 8 TRP H 1 38 ILE MD 3.900 . 4.900 4.878 4.551 4.906 0.006 6 0 "[ . 1 . 2]" 1
22 1 8 TRP H 1 9 GLN H 4.800 . 4.800 4.575 4.438 4.636 . 0 0 "[ . 1 . 2]" 1
23 1 49 HIS HB2 1 50 HIS H 4.800 . 4.800 3.588 2.785 3.988 . 0 0 "[ . 1 . 2]" 1
24 1 50 HIS H 1 50 HIS HB2 3.900 . 3.900 3.027 2.313 3.607 . 0 0 "[ . 1 . 2]" 1
25 1 42 GLN H 1 42 GLN QB 3.100 . 4.100 2.230 2.071 2.649 . 0 0 "[ . 1 . 2]" 1
26 1 80 SER HA 1 81 GLU H 3.100 . 3.100 2.525 2.166 3.026 . 0 0 "[ . 1 . 2]" 1
27 1 86 ILE H 1 86 ILE HB 3.500 . 3.500 3.017 2.630 3.570 0.070 13 0 "[ . 1 . 2]" 1
28 1 8 TRP H 1 8 TRP HD1 4.300 . 4.300 2.665 2.359 2.872 . 0 0 "[ . 1 . 2]" 1
29 1 41 TRP HB2 1 42 GLN H 4.300 . 4.300 3.949 3.840 4.110 . 0 0 "[ . 1 . 2]" 1
30 1 42 GLN H 1 43 ALA MB 4.300 . 5.300 4.179 4.073 4.269 . 0 0 "[ . 1 . 2]" 1
31 1 57 LEU H 1 58 ALA MB 4.500 . 5.500 4.336 4.192 4.461 . 0 0 "[ . 1 . 2]" 1
32 1 57 LEU H 1 57 LEU HG 4.200 . 4.200 4.057 3.504 4.210 0.010 8 0 "[ . 1 . 2]" 1
33 1 57 LEU H 1 57 LEU MD2 5.000 . 6.000 4.390 4.273 4.454 . 0 0 "[ . 1 . 2]" 1
34 1 57 LEU H 1 58 ALA H 3.700 . 3.700 2.705 2.553 2.865 . 0 0 "[ . 1 . 2]" 1
35 1 54 GLN HA 1 57 LEU H 4.200 . 4.200 3.915 3.681 4.174 . 0 0 "[ . 1 . 2]" 1
36 1 57 LEU H 1 57 LEU HB2 3.600 . 3.600 2.100 2.056 2.220 . 0 0 "[ . 1 . 2]" 1
37 1 81 GLU H 1 81 GLU QG 4.100 . 5.100 3.790 2.146 4.443 . 0 0 "[ . 1 . 2]" 1
38 1 23 VAL H 1 23 VAL HB 3.400 . 3.400 2.842 2.690 2.991 . 0 0 "[ . 1 . 2]" 1
39 1 19 ALA HA 1 23 VAL H 3.700 . 3.700 2.965 2.733 3.453 . 0 0 "[ . 1 . 2]" 1
40 1 85 GLN HA 1 86 ILE H 3.100 . 3.100 2.367 2.138 2.848 . 0 0 "[ . 1 . 2]" 1
41 1 86 ILE H 1 86 ILE HG13 4.100 . 4.100 2.672 1.984 4.100 . 0 0 "[ . 1 . 2]" 1
42 1 23 VAL H 1 23 VAL MG2 3.500 . 4.500 2.765 2.428 2.942 . 0 0 "[ . 1 . 2]" 1
43 1 74 ARG H 1 74 ARG QG 4.200 . 5.200 3.127 2.099 4.283 . 0 0 "[ . 1 . 2]" 1
44 1 78 THR HA 1 79 VAL H 3.100 . 3.100 2.473 2.158 2.921 . 0 0 "[ . 1 . 2]" 1
45 1 65 ARG H 1 66 ALA H 3.700 . 3.700 2.517 2.373 2.665 . 0 0 "[ . 1 . 2]" 1
46 1 20 LEU H 1 20 LEU HB2 3.100 . 3.100 2.879 2.875 2.886 . 0 0 "[ . 1 . 2]" 1
47 1 3 ALA MB 1 4 MET H 3.700 . 4.700 2.667 2.010 3.443 . 0 0 "[ . 1 . 2]" 1
48 1 4 MET H 1 4 MET HB2 4.000 . 4.000 3.111 2.102 4.029 0.029 6 0 "[ . 1 . 2]" 1
49 1 58 ALA HA 1 61 LEU H 4.300 . 4.300 3.649 3.520 3.773 . 0 0 "[ . 1 . 2]" 1
50 1 23 VAL MG1 1 61 LEU H 4.900 . 5.900 4.759 4.181 5.312 . 0 0 "[ . 1 . 2]" 1
51 1 61 LEU H 1 62 GLN H 3.900 . 3.900 2.559 2.410 2.713 . 0 0 "[ . 1 . 2]" 1
52 1 61 LEU H 1 61 LEU HB2 3.900 . 3.900 2.397 2.160 2.625 . 0 0 "[ . 1 . 2]" 1
53 1 74 ARG HA 1 75 ASP H 3.400 . 3.400 2.544 2.143 3.497 0.097 9 0 "[ . 1 . 2]" 1
54 1 19 ALA MB 1 23 VAL H 4.700 . 5.700 4.486 4.299 4.864 . 0 0 "[ . 1 . 2]" 1
55 1 21 TRP H 1 23 VAL H 4.100 . 4.100 3.951 3.727 4.103 0.003 9 0 "[ . 1 . 2]" 1
56 1 72 PRO HA 1 73 LYS H 3.000 . 3.000 2.317 2.149 2.651 . 0 0 "[ . 1 . 2]" 1
57 1 79 VAL H 1 79 VAL QG 3.600 . 4.600 2.421 1.904 2.847 . 0 0 "[ . 1 . 2]" 1
58 1 79 VAL H 1 79 VAL HB 3.600 . 3.600 2.996 2.613 3.628 0.028 14 0 "[ . 1 . 2]" 1
59 1 79 VAL H 1 80 SER HA 5.300 . 5.300 4.723 4.078 5.273 . 0 0 "[ . 1 . 2]" 1
60 1 71 LEU H 1 71 LEU HB2 3.800 . 3.800 2.612 2.075 3.765 . 0 0 "[ . 1 . 2]" 1
61 1 75 ASP H 1 75 ASP HB2 4.000 . 4.000 2.776 2.345 3.815 . 0 0 "[ . 1 . 2]" 1
62 1 74 ARG QB 1 75 ASP H 4.000 . 5.000 3.405 2.058 4.042 . 0 0 "[ . 1 . 2]" 1
63 1 73 LYS H 1 73 LYS QB 3.500 . 4.500 2.607 2.045 3.389 . 0 0 "[ . 1 . 2]" 1
64 1 70 GLY H 1 71 LEU H 4.000 . 4.000 3.261 2.065 4.000 . 0 0 "[ . 1 . 2]" 1
65 1 71 LEU H 1 71 LEU QD 4.200 . 5.200 3.162 2.128 4.124 . 0 0 "[ . 1 . 2]" 1
66 1 20 LEU H 1 20 LEU MD1 5.000 . 6.000 4.241 4.194 4.273 . 0 0 "[ . 1 . 2]" 1
67 1 20 LEU H 1 20 LEU MD2 5.000 . 6.000 4.199 4.161 4.238 . 0 0 "[ . 1 . 2]" 1
68 1 19 ALA H 1 20 LEU H 3.400 . 3.400 2.592 2.423 2.690 . 0 0 "[ . 1 . 2]" 1
69 1 17 LEU HA 1 20 LEU H 4.100 . 4.100 3.436 3.260 3.533 . 0 0 "[ . 1 . 2]" 1
70 1 17 LEU H 1 20 LEU H 5.200 . 5.200 4.777 4.601 4.961 . 0 0 "[ . 1 . 2]" 1
71 1 15 ILE H 1 16 ARG H 3.400 . 3.400 2.534 2.466 2.666 . 0 0 "[ . 1 . 2]" 1
72 1 16 ARG H 1 17 LEU H 3.300 . 3.300 2.723 2.541 2.836 . 0 0 "[ . 1 . 2]" 1
73 1 15 ILE MG 1 16 ARG H 3.700 . 4.700 3.736 3.611 3.818 . 0 0 "[ . 1 . 2]" 1
74 1 16 ARG H 1 16 ARG HB2 3.000 . 3.000 2.064 2.058 2.079 . 0 0 "[ . 1 . 2]" 1
75 1 30 THR HB 1 32 GLU H 3.600 . 3.600 2.617 2.290 2.945 . 0 0 "[ . 1 . 2]" 1
76 1 32 GLU H 1 32 GLU HB2 3.800 . 3.800 3.586 3.569 3.592 . 0 0 "[ . 1 . 2]" 1
77 1 84 SER HA 1 85 GLN H 3.500 . 3.500 2.642 2.140 3.538 0.038 12 0 "[ . 1 . 2]" 1
78 1 29 VAL H 1 29 VAL MG1 3.700 . 4.700 2.807 1.959 3.806 . 0 0 "[ . 1 . 2]" 1
79 1 28 PRO HA 1 29 VAL H 3.300 . 3.300 2.336 2.150 2.559 . 0 0 "[ . 1 . 2]" 1
80 1 29 VAL H 1 29 VAL HB 3.400 . 3.400 2.660 2.527 2.821 . 0 0 "[ . 1 . 2]" 1
81 1 29 VAL H 1 29 VAL MG2 3.700 . 4.700 3.025 1.952 3.814 . 0 0 "[ . 1 . 2]" 1
82 1 55 GLN H 1 56 LYS H 3.700 . 3.700 2.595 2.475 2.768 . 0 0 "[ . 1 . 2]" 1
83 1 52 GLN HA 1 55 GLN H 4.100 . 4.100 3.576 3.401 3.757 . 0 0 "[ . 1 . 2]" 1
84 1 54 GLN QB 1 55 GLN H 4.100 . 5.100 2.967 2.228 3.531 . 0 0 "[ . 1 . 2]" 1
85 1 55 GLN H 1 55 GLN HB2 3.700 . 3.700 2.705 2.194 3.610 . 0 0 "[ . 1 . 2]" 1
86 1 55 GLN H 1 55 GLN HG2 4.000 . 4.000 3.002 1.984 3.868 . 0 0 "[ . 1 . 2]" 1
87 1 17 LEU H 1 18 ALA H 3.500 . 3.500 2.630 2.545 2.717 . 0 0 "[ . 1 . 2]" 1
88 1 17 LEU H 1 17 LEU HB2 3.800 . 3.800 2.195 2.117 2.259 . 0 0 "[ . 1 . 2]" 1
89 1 16 ARG H 1 16 ARG HG2 3.800 . 3.800 3.781 3.692 3.809 0.009 8 0 "[ . 1 . 2]" 1
90 1 30 THR H 1 30 THR HB 4.000 . 4.000 3.541 2.947 3.693 . 0 0 "[ . 1 . 2]" 1
91 1 58 ALA H 1 59 ARG H 3.800 . 3.800 2.817 2.665 2.935 . 0 0 "[ . 1 . 2]" 1
92 1 57 LEU HB2 1 58 ALA H 4.200 . 4.200 3.296 3.068 3.534 . 0 0 "[ . 1 . 2]" 1
93 1 55 GLN HA 1 58 ALA H 4.200 . 4.200 3.718 3.490 4.147 . 0 0 "[ . 1 . 2]" 1
94 1 58 ALA H 1 58 ALA MB 3.100 . 4.100 2.188 2.026 2.240 . 0 0 "[ . 1 . 2]" 1
95 1 57 LEU HG 1 58 ALA H 5.200 . 5.200 4.859 4.640 5.047 . 0 0 "[ . 1 . 2]" 1
96 1 32 GLU H 1 32 GLU HG2 4.100 . 4.100 2.217 1.994 3.088 . 0 0 "[ . 1 . 2]" 1
97 1 32 GLU H 1 33 GLU H 3.900 . 3.900 2.711 2.599 2.821 . 0 0 "[ . 1 . 2]" 1
98 1 31 THR MG 1 32 GLU H 4.000 . 5.000 3.231 1.985 4.154 . 0 0 "[ . 1 . 2]" 1
99 1 17 LEU H 1 17 LEU MD2 3.800 . 4.800 3.845 3.704 4.007 . 0 0 "[ . 1 . 2]" 1
100 1 16 ARG HB2 1 17 LEU H 3.800 . 3.800 2.978 2.876 3.093 . 0 0 "[ . 1 . 2]" 1
101 1 17 LEU H 1 17 LEU MD1 3.800 . 4.800 3.311 2.264 3.846 . 0 0 "[ . 1 . 2]" 1
102 1 42 GLN H 1 43 ALA H 3.400 . 3.400 2.491 2.430 2.594 . 0 0 "[ . 1 . 2]" 1
103 1 43 ALA H 1 44 GLU QG 4.300 . 5.300 4.819 4.576 5.153 . 0 0 "[ . 1 . 2]" 1
104 1 43 ALA H 1 43 ALA MB 2.900 . 3.900 2.201 2.104 2.259 . 0 0 "[ . 1 . 2]" 1
105 1 42 GLN QB 1 43 ALA H 3.300 . 4.300 2.839 2.590 3.532 . 0 0 "[ . 1 . 2]" 1
106 1 8 TRP HA 1 9 GLN H 3.000 . 3.000 2.216 2.137 2.339 . 0 0 "[ . 1 . 2]" 1
107 1 9 GLN H 1 10 PRO HD2 5.300 . 5.300 4.881 4.390 5.167 . 0 0 "[ . 1 . 2]" 1
108 1 9 GLN H 1 9 GLN HB2 3.800 . 3.800 2.733 2.321 3.803 0.003 11 0 "[ . 1 . 2]" 1
109 1 29 VAL MG2 1 30 THR H 4.100 . 5.100 3.029 1.968 4.184 . 0 0 "[ . 1 . 2]" 1
110 1 25 LEU MD2 1 26 ARG H 5.400 . 6.400 3.669 2.912 4.799 . 0 0 "[ . 1 . 2]" 1
111 1 29 VAL MG1 1 30 THR H 4.100 . 5.100 3.067 1.929 4.030 . 0 0 "[ . 1 . 2]" 1
112 1 30 THR H 1 30 THR MG 3.600 . 4.600 2.802 2.180 3.793 . 0 0 "[ . 1 . 2]" 1
113 1 82 PRO HA 1 83 ASP H 3.100 . 3.100 2.372 2.151 3.118 0.018 20 0 "[ . 1 . 2]" 1
114 1 83 ASP H 1 83 ASP QB 3.500 . 4.500 2.722 2.146 3.350 . 0 0 "[ . 1 . 2]" 1
115 1 52 GLN H 1 53 TRP H 3.600 . 3.600 2.599 2.494 2.813 . 0 0 "[ . 1 . 2]" 1
116 1 53 TRP H 1 53 TRP HB2 3.700 . 3.700 2.280 2.213 2.361 . 0 0 "[ . 1 . 2]" 1
117 1 34 LEU H 1 34 LEU HB2 3.700 . 3.700 2.155 2.056 2.389 . 0 0 "[ . 1 . 2]" 1
118 1 34 LEU H 1 34 LEU MD1 4.200 . 5.200 3.296 2.134 4.188 . 0 0 "[ . 1 . 2]" 1
119 1 62 GLN H 1 62 GLN QG 3.500 . 4.500 3.328 2.231 4.023 . 0 0 "[ . 1 . 2]" 1
120 1 62 GLN H 1 62 GLN QB 3.600 . 4.600 2.182 2.050 2.421 . 0 0 "[ . 1 . 2]" 1
121 1 90 PHE H 1 90 PHE QB 3.600 . 4.600 2.627 2.052 3.087 . 0 0 "[ . 1 . 2]" 1
122 1 40 TYR HA 1 43 ALA H 4.100 . 4.100 3.430 3.317 3.511 . 0 0 "[ . 1 . 2]" 1
123 1 35 ALA HA 1 38 ILE H 4.100 . 4.100 3.657 3.488 3.959 . 0 0 "[ . 1 . 2]" 1
124 1 38 ILE H 1 38 ILE HG12 3.700 . 3.700 3.407 3.245 3.552 . 0 0 "[ . 1 . 2]" 1
125 1 38 ILE H 1 39 ALA H 3.700 . 3.700 2.610 2.522 2.741 . 0 0 "[ . 1 . 2]" 1
126 1 37 PHE H 1 38 ILE H 3.800 . 3.800 2.722 2.600 2.813 . 0 0 "[ . 1 . 2]" 1
127 1 38 ILE H 1 38 ILE HB 3.400 . 3.400 2.609 2.598 2.636 . 0 0 "[ . 1 . 2]" 1
128 1 38 ILE H 1 38 ILE HG13 3.700 . 3.700 1.979 1.961 2.022 . 0 0 "[ . 1 . 2]" 1
129 1 38 ILE H 1 38 ILE MD 3.900 . 4.900 3.314 2.938 3.529 . 0 0 "[ . 1 . 2]" 1
130 1 38 ILE H 1 38 ILE MG 4.000 . 5.000 3.770 3.765 3.773 . 0 0 "[ . 1 . 2]" 1
131 1 35 ALA H 1 35 ALA MB 3.100 . 4.100 2.118 2.061 2.188 . 0 0 "[ . 1 . 2]" 1
132 1 35 ALA H 1 36 SER H 3.600 . 3.600 2.677 2.568 2.709 . 0 0 "[ . 1 . 2]" 1
133 1 31 THR HA 1 35 ALA H 4.100 . 4.100 3.780 3.587 4.022 . 0 0 "[ . 1 . 2]" 1
134 1 34 LEU HB2 1 35 ALA H 3.600 . 3.600 2.848 2.460 3.358 . 0 0 "[ . 1 . 2]" 1
135 1 53 TRP H 1 54 GLN H 3.500 . 3.500 2.617 2.514 2.726 . 0 0 "[ . 1 . 2]" 1
136 1 11 ASP H 1 11 ASP HB2 3.600 . 3.600 3.179 2.924 3.639 0.039 12 0 "[ . 1 . 2]" 1
137 1 79 VAL HB 1 80 SER H 4.100 . 4.100 3.259 2.082 4.099 . 0 0 "[ . 1 . 2]" 1
138 1 52 GLN QB 1 53 TRP H 4.000 . 5.000 2.673 2.394 2.843 . 0 0 "[ . 1 . 2]" 1
139 1 79 VAL QG 1 80 SER H 3.800 . 4.800 2.754 1.894 3.744 . 0 0 "[ . 1 . 2]" 1
140 1 10 PRO HB2 1 11 ASP H 3.800 . 3.800 3.157 2.075 3.813 0.013 12 0 "[ . 1 . 2]" 1
141 1 10 PRO HA 1 11 ASP H 3.200 . 3.200 2.275 2.167 2.615 . 0 0 "[ . 1 . 2]" 1
142 1 34 LEU H 1 36 SER H 4.600 . 4.600 4.031 3.923 4.163 . 0 0 "[ . 1 . 2]" 1
143 1 34 LEU H 1 35 ALA H 3.500 . 3.500 2.708 2.593 2.841 . 0 0 "[ . 1 . 2]" 1
144 1 33 GLU H 1 34 LEU H 3.900 . 3.900 2.636 2.540 2.721 . 0 0 "[ . 1 . 2]" 1
145 1 31 THR HA 1 34 LEU H 4.200 . 4.200 3.370 3.226 3.507 . 0 0 "[ . 1 . 2]" 1
146 1 56 LYS H 1 57 LEU H 3.500 . 3.500 2.776 2.500 2.893 . 0 0 "[ . 1 . 2]" 1
147 1 54 GLN H 1 56 LYS H 4.300 . 4.300 4.089 3.820 4.305 0.005 12 0 "[ . 1 . 2]" 1
148 1 56 LYS H 1 56 LYS QG 3.500 . 4.500 3.423 2.094 4.030 . 0 0 "[ . 1 . 2]" 1
149 1 75 ASP HA 1 76 VAL H 3.200 . 3.200 2.198 2.138 2.299 . 0 0 "[ . 1 . 2]" 1
150 1 39 ALA H 1 39 ALA MB 3.000 . 4.000 2.172 2.089 2.238 . 0 0 "[ . 1 . 2]" 1
151 1 36 SER HA 1 39 ALA H 4.000 . 4.000 3.556 3.415 3.732 . 0 0 "[ . 1 . 2]" 1
152 1 38 ILE HB 1 39 ALA H 3.300 . 3.300 2.751 2.497 2.882 . 0 0 "[ . 1 . 2]" 1
153 1 76 VAL H 1 79 VAL QG 3.400 . 4.400 3.715 2.459 4.409 0.009 16 0 "[ . 1 . 2]" 1
154 1 38 ILE MG 1 39 ALA H 3.800 . 4.800 3.680 3.450 3.786 . 0 0 "[ . 1 . 2]" 1
155 1 76 VAL H 1 76 VAL HB 3.900 . 3.900 3.298 2.641 3.890 . 0 0 "[ . 1 . 2]" 1
156 1 14 PHE H 1 14 PHE HB2 3.200 . 3.200 2.247 2.069 2.425 . 0 0 "[ . 1 . 2]" 1
157 1 4 MET HA 1 5 TYR H 3.200 . 3.200 2.737 2.561 2.897 . 0 0 "[ . 1 . 2]" 1
158 1 23 VAL MG1 1 62 GLN H 4.000 . 5.000 4.328 3.094 5.005 0.005 17 0 "[ . 1 . 2]" 1
159 1 59 ARG HA 1 62 GLN H 4.000 . 4.000 3.488 3.312 3.691 . 0 0 "[ . 1 . 2]" 1
160 1 13 ASP H 1 14 PHE H 3.600 . 3.600 2.658 2.539 2.732 . 0 0 "[ . 1 . 2]" 1
161 1 14 PHE H 1 16 ARG H 4.300 . 4.300 3.923 3.820 4.063 . 0 0 "[ . 1 . 2]" 1
162 1 12 ALA HA 1 14 PHE H 4.100 . 4.100 4.020 3.799 4.105 0.005 12 0 "[ . 1 . 2]" 1
163 1 14 PHE H 1 15 ILE HB 5.500 . 5.500 5.104 5.031 5.164 . 0 0 "[ . 1 . 2]" 1
164 1 14 PHE H 1 16 ARG HB2 5.500 . 5.500 4.693 4.519 4.957 . 0 0 "[ . 1 . 2]" 1
165 1 12 ALA MB 1 14 PHE H 4.800 . 5.800 4.432 4.271 4.538 . 0 0 "[ . 1 . 2]" 1
166 1 21 TRP H 1 21 TRP HB2 3.500 . 3.500 2.362 2.262 2.443 . 0 0 "[ . 1 . 2]" 1
167 1 19 ALA MB 1 21 TRP H 4.600 . 5.600 4.452 4.346 4.540 . 0 0 "[ . 1 . 2]" 1
168 1 18 ALA HA 1 21 TRP H 3.900 . 3.900 3.393 3.283 3.599 . 0 0 "[ . 1 . 2]" 1
169 1 5 TYR H 1 8 TRP HD1 4.000 . 4.000 4.017 4.004 4.039 0.039 18 0 "[ . 1 . 2]" 1
170 1 4 MET QG 1 5 TYR H 3.900 . 4.900 2.749 2.061 3.984 . 0 0 "[ . 1 . 2]" 1
171 1 4 MET HB2 1 5 TYR H 4.600 . 4.600 2.944 1.920 3.812 . 0 0 "[ . 1 . 2]" 1
172 1 4 MET ME 1 5 TYR H 4.200 . 5.200 3.927 2.195 5.162 . 0 0 "[ . 1 . 2]" 1
173 1 51 VAL H 1 52 GLN H 4.000 . 4.000 2.624 2.482 2.758 . 0 0 "[ . 1 . 2]" 1
174 1 49 HIS HB2 1 52 GLN H 4.200 . 4.200 3.076 2.431 3.722 . 0 0 "[ . 1 . 2]" 1
175 1 51 VAL MG1 1 52 GLN H 3.900 . 4.900 3.695 3.604 3.780 . 0 0 "[ . 1 . 2]" 1
176 1 51 VAL MG2 1 52 GLN H 3.900 . 4.900 3.743 3.657 3.795 . 0 0 "[ . 1 . 2]" 1
177 1 41 TRP H 1 42 GLN H 3.800 . 3.800 2.649 2.504 2.754 . 0 0 "[ . 1 . 2]" 1
178 1 41 TRP H 1 41 TRP HB2 3.900 . 3.900 2.705 2.645 2.751 . 0 0 "[ . 1 . 2]" 1
179 1 40 TYR HB2 1 41 TRP H 4.000 . 4.000 3.672 3.489 3.880 . 0 0 "[ . 1 . 2]" 1
180 1 18 ALA MB 1 19 ALA H 3.600 . 4.600 2.601 2.424 2.778 . 0 0 "[ . 1 . 2]" 1
181 1 19 ALA H 1 19 ALA MB 3.000 . 4.000 2.159 2.066 2.252 . 0 0 "[ . 1 . 2]" 1
182 1 51 VAL H 1 51 VAL HB 3.300 . 3.300 2.647 2.607 2.687 . 0 0 "[ . 1 . 2]" 1
183 1 51 VAL H 1 51 VAL MG1 3.600 . 4.600 3.765 3.758 3.778 . 0 0 "[ . 1 . 2]" 1
184 1 62 GLN HA 1 65 ARG H 4.000 . 4.000 3.862 3.557 4.006 0.006 15 0 "[ . 1 . 2]" 1
185 1 65 ARG H 1 65 ARG QB 3.600 . 4.600 2.183 2.048 2.426 . 0 0 "[ . 1 . 2]" 1
186 1 18 ALA H 1 18 ALA MB 2.900 . 3.900 2.162 2.080 2.233 . 0 0 "[ . 1 . 2]" 1
187 1 39 ALA MB 1 40 TYR H 3.300 . 4.300 2.409 2.166 2.664 . 0 0 "[ . 1 . 2]" 1
188 1 39 ALA H 1 40 TYR H 3.600 . 3.600 2.771 2.643 2.905 . 0 0 "[ . 1 . 2]" 1
189 1 40 TYR H 1 41 TRP H 3.600 . 3.600 2.531 2.435 2.642 . 0 0 "[ . 1 . 2]" 1
190 1 40 TYR H 1 40 TYR HB2 3.300 . 3.300 2.247 2.146 2.432 . 0 0 "[ . 1 . 2]" 1
191 1 47 VAL HA 1 48 PHE H 3.400 . 3.400 2.225 2.215 2.279 . 0 0 "[ . 1 . 2]" 1
192 1 3 ALA MB 1 48 PHE H 4.100 . 5.100 4.184 3.474 4.729 . 0 0 "[ . 1 . 2]" 1
193 1 1 MET ME 1 48 PHE H 4.000 . 5.000 4.627 4.161 5.003 0.003 18 0 "[ . 1 . 2]" 1
194 1 49 HIS HB2 1 51 VAL H 4.300 . 4.300 3.927 2.979 4.309 0.009 16 0 "[ . 1 . 2]" 1
195 1 50 HIS H 1 51 VAL H 4.100 . 4.100 2.680 2.539 2.950 . 0 0 "[ . 1 . 2]" 1
196 1 51 VAL H 1 51 VAL MG2 3.600 . 4.600 2.037 1.945 2.259 . 0 0 "[ . 1 . 2]" 1
197 1 48 PHE HB2 1 49 HIS H 4.000 . 4.000 3.421 2.629 3.807 . 0 0 "[ . 1 . 2]" 1
198 1 49 HIS H 1 52 GLN QG 4.000 . 5.000 2.812 2.075 3.480 . 0 0 "[ . 1 . 2]" 1
199 1 49 HIS H 1 49 HIS HB2 4.000 . 4.000 2.277 2.084 2.655 . 0 0 "[ . 1 . 2]" 1
200 1 64 GLY H 1 65 ARG H 3.900 . 3.900 2.579 2.407 2.805 . 0 0 "[ . 1 . 2]" 1
201 1 61 LEU HA 1 65 ARG H 4.200 . 4.200 3.799 3.433 4.128 . 0 0 "[ . 1 . 2]" 1
202 1 65 ARG H 1 65 ARG QG 4.100 . 5.100 3.531 2.360 4.035 . 0 0 "[ . 1 . 2]" 1
203 1 16 ARG H 1 18 ALA H 4.100 . 4.100 4.065 3.906 4.107 0.007 11 0 "[ . 1 . 2]" 1
204 1 18 ALA H 1 19 ALA H 3.500 . 3.500 2.702 2.637 2.770 . 0 0 "[ . 1 . 2]" 1
205 1 15 ILE HA 1 18 ALA H 4.200 . 4.200 3.575 3.454 3.695 . 0 0 "[ . 1 . 2]" 1
206 1 17 LEU HB2 1 18 ALA H 3.700 . 3.700 2.750 2.630 2.960 . 0 0 "[ . 1 . 2]" 1
207 1 14 PHE HA 1 18 ALA H 4.100 . 4.100 4.026 3.797 4.103 0.003 2 0 "[ . 1 . 2]" 1
208 1 30 THR HB 1 31 THR H 3.000 . 3.000 2.717 2.487 2.966 . 0 0 "[ . 1 . 2]" 1
209 1 30 THR HA 1 31 THR H 3.200 . 3.200 2.319 2.257 2.475 . 0 0 "[ . 1 . 2]" 1
210 1 31 THR H 1 31 THR MG 3.400 . 4.400 2.657 1.949 3.757 . 0 0 "[ . 1 . 2]" 1
211 1 15 ILE H 1 15 ILE HG13 3.600 . 3.600 2.390 1.990 3.548 . 0 0 "[ . 1 . 2]" 1
212 1 2 PHE H 1 48 PHE H 3.900 . 3.900 3.160 2.779 3.426 . 0 0 "[ . 1 . 2]" 1
213 1 2 PHE H 1 2 PHE QB 3.200 . 4.200 2.836 2.571 3.272 . 0 0 "[ . 1 . 2]" 1
214 1 1 MET ME 1 2 PHE H 4.100 . 5.100 4.780 4.192 5.102 0.002 19 0 "[ . 1 . 2]" 1
215 1 62 GLN H 1 63 ILE H 4.000 . 4.000 2.741 2.611 2.868 . 0 0 "[ . 1 . 2]" 1
216 1 62 GLN QG 1 63 ILE H 3.800 . 4.800 3.922 1.942 4.328 . 0 0 "[ . 1 . 2]" 1
217 1 63 ILE H 1 63 ILE HB 3.600 . 3.600 2.870 2.583 3.619 0.019 15 0 "[ . 1 . 2]" 1
218 1 63 ILE H 1 63 ILE HG12 4.000 . 4.000 2.804 1.974 3.638 . 0 0 "[ . 1 . 2]" 1
219 1 63 ILE H 1 63 ILE HG13 4.000 . 4.000 2.525 1.982 3.612 . 0 0 "[ . 1 . 2]" 1
220 1 63 ILE H 1 63 ILE MG 4.100 . 5.100 3.444 2.317 3.792 . 0 0 "[ . 1 . 2]" 1
221 1 63 ILE H 1 63 ILE MD 4.400 . 5.400 3.387 2.703 3.737 . 0 0 "[ . 1 . 2]" 1
222 1 30 THR H 1 31 THR H 4.800 . 4.800 4.586 4.520 4.636 . 0 0 "[ . 1 . 2]" 1
223 1 31 THR H 1 31 THR HB 3.600 . 3.600 2.986 2.509 3.590 . 0 0 "[ . 1 . 2]" 1
224 1 31 THR H 1 32 GLU H 4.100 . 4.100 2.573 2.499 2.680 . 0 0 "[ . 1 . 2]" 1
225 1 14 PHE H 1 15 ILE H 3.800 . 3.800 2.767 2.649 2.887 . 0 0 "[ . 1 . 2]" 1
226 1 15 ILE H 1 15 ILE HB 3.200 . 3.200 2.630 2.611 2.657 . 0 0 "[ . 1 . 2]" 1
227 1 15 ILE H 1 15 ILE HG12 3.600 . 3.600 3.068 1.979 3.603 0.003 17 0 "[ . 1 . 2]" 1
228 1 15 ILE H 1 15 ILE MD 4.100 . 5.100 3.173 2.739 3.568 . 0 0 "[ . 1 . 2]" 1
229 1 15 ILE H 1 15 ILE MG 3.700 . 4.700 3.772 3.763 3.781 . 0 0 "[ . 1 . 2]" 1
230 1 2 PHE H 1 49 HIS HA 4.400 . 4.400 3.073 2.692 3.490 . 0 0 "[ . 1 . 2]" 1
231 1 1 MET HB2 1 2 PHE H 4.200 . 4.200 3.177 2.648 3.643 . 0 0 "[ . 1 . 2]" 1
232 1 2 PHE H 1 3 ALA H 4.000 . 4.000 3.901 3.636 4.012 0.012 6 0 "[ . 1 . 2]" 1
233 1 62 GLN QB 1 63 ILE H 4.300 . 5.300 2.402 2.186 3.347 . 0 0 "[ . 1 . 2]" 1
234 1 46 LYS H 1 46 LYS QB 3.000 . 4.000 2.458 2.206 2.803 . 0 0 "[ . 1 . 2]" 1
235 1 13 ASP HA 1 15 ILE H 5.100 . 5.100 4.584 4.271 4.816 . 0 0 "[ . 1 . 2]" 1
236 1 54 GLN H 1 54 GLN QB 3.600 . 4.600 2.502 2.227 2.677 . 0 0 "[ . 1 . 2]" 1
237 1 54 GLN H 1 54 GLN QG 3.700 . 4.700 2.481 1.945 3.970 . 0 0 "[ . 1 . 2]" 1
238 1 83 ASP HA 1 84 SER H 3.500 . 3.500 2.481 2.142 3.539 0.039 3 0 "[ . 1 . 2]" 1
239 1 59 ARG H 1 59 ARG QB 3.200 . 4.200 2.162 2.052 2.287 . 0 0 "[ . 1 . 2]" 1
240 1 59 ARG H 1 59 ARG QG 3.300 . 4.300 3.303 2.613 4.039 . 0 0 "[ . 1 . 2]" 1
241 1 23 VAL MG2 1 59 ARG H 4.200 . 5.200 4.800 4.441 5.202 0.002 19 0 "[ . 1 . 2]" 1
242 1 47 VAL H 1 47 VAL HB 3.000 . 3.000 2.892 2.653 3.007 0.007 17 0 "[ . 1 . 2]" 1
243 1 47 VAL H 1 47 VAL MG2 3.300 . 4.300 2.715 2.500 2.864 . 0 0 "[ . 1 . 2]" 1
244 1 43 ALA H 1 44 GLU H 3.400 . 3.400 2.520 2.423 2.665 . 0 0 "[ . 1 . 2]" 1
245 1 46 LYS QB 1 47 VAL H 3.300 . 4.300 2.125 1.919 3.426 . 0 0 "[ . 1 . 2]" 1
246 1 44 GLU H 1 45 GLY H 3.400 . 3.400 2.682 2.570 2.806 . 0 0 "[ . 1 . 2]" 1
247 1 47 VAL H 1 47 VAL HA 2.900 . 2.900 2.930 2.918 2.940 0.040 9 0 "[ . 1 . 2]" 1
248 1 44 GLU H 1 44 GLU HB2 3.600 . 3.600 2.174 2.093 2.270 . 0 0 "[ . 1 . 2]" 1
249 1 43 ALA MB 1 44 GLU H 3.300 . 4.300 2.751 2.464 3.016 . 0 0 "[ . 1 . 2]" 1
250 1 41 TRP HE3 1 46 LYS H 4.800 . 4.800 4.040 3.643 4.548 . 0 0 "[ . 1 . 2]" 1
251 1 44 GLU HB2 1 46 LYS H 3.900 . 3.900 3.517 3.219 3.768 . 0 0 "[ . 1 . 2]" 1
252 1 45 GLY H 1 46 LYS H 3.600 . 3.600 2.711 2.624 2.794 . 0 0 "[ . 1 . 2]" 1
253 1 46 LYS H 1 46 LYS QG 3.400 . 4.400 3.830 2.610 4.207 . 0 0 "[ . 1 . 2]" 1
254 1 12 ALA H 1 13 ASP H 4.200 . 4.200 2.603 2.291 2.713 . 0 0 "[ . 1 . 2]" 1
255 1 13 ASP H 1 13 ASP QB 3.500 . 4.500 2.314 2.060 2.631 . 0 0 "[ . 1 . 2]" 1
256 1 12 ALA MB 1 13 ASP H 3.500 . 4.500 2.718 2.443 2.851 . 0 0 "[ . 1 . 2]" 1
257 1 51 VAL HA 1 54 GLN H 4.200 . 4.200 3.495 3.313 3.611 . 0 0 "[ . 1 . 2]" 1
258 1 53 TRP HB2 1 54 GLN H 4.100 . 4.100 3.630 3.441 3.778 . 0 0 "[ . 1 . 2]" 1
259 1 54 GLN H 1 55 GLN H 3.800 . 3.800 2.631 2.483 2.810 . 0 0 "[ . 1 . 2]" 1
260 1 77 ASN HA 1 78 THR H 2.600 . 2.600 2.387 2.140 2.619 0.019 2 0 "[ . 1 . 2]" 1
261 1 56 LYS HA 1 59 ARG H 4.200 . 4.200 3.943 3.678 4.149 . 0 0 "[ . 1 . 2]" 1
262 1 58 ALA HA 1 60 SER H 4.200 . 4.200 4.202 4.171 4.213 0.013 17 0 "[ . 1 . 2]" 1
263 1 59 ARG QB 1 60 SER H 3.500 . 4.500 2.864 2.770 2.992 . 0 0 "[ . 1 . 2]" 1
264 1 59 ARG QG 1 60 SER H 4.000 . 5.000 4.368 3.834 4.612 . 0 0 "[ . 1 . 2]" 1
265 1 60 SER H 1 61 LEU H 3.700 . 3.700 2.647 2.487 2.802 . 0 0 "[ . 1 . 2]" 1
266 1 59 ARG H 1 60 SER H 3.500 . 3.500 2.639 2.466 2.698 . 0 0 "[ . 1 . 2]" 1
267 1 26 ARG H 1 27 GLU H 4.000 . 4.000 2.353 2.056 2.801 . 0 0 "[ . 1 . 2]" 1
268 1 26 ARG QB 1 27 GLU H 4.000 . 5.000 2.679 2.180 3.443 . 0 0 "[ . 1 . 2]" 1
269 1 35 ALA MB 1 36 SER H 3.400 . 4.400 2.708 2.576 2.858 . 0 0 "[ . 1 . 2]" 1
270 1 36 SER H 1 37 PHE H 3.700 . 3.700 2.639 2.487 2.775 . 0 0 "[ . 1 . 2]" 1
271 1 36 SER H 1 36 SER QB 3.300 . 4.300 2.262 2.058 2.827 . 0 0 "[ . 1 . 2]" 1
272 1 7 ASP H 1 8 TRP HD1 3.500 . 3.500 3.506 3.422 3.524 0.024 12 0 "[ . 1 . 2]" 1
273 1 7 ASP H 1 7 ASP HB2 3.500 . 3.500 2.498 2.365 2.728 . 0 0 "[ . 1 . 2]" 1
274 1 63 ILE HB 1 64 GLY H 3.800 . 3.800 3.292 3.039 3.814 0.014 11 0 "[ . 1 . 2]" 1
275 1 63 ILE H 1 64 GLY H 3.700 . 3.700 2.514 2.385 2.650 . 0 0 "[ . 1 . 2]" 1
276 1 63 ILE HA 1 64 GLY H 3.400 . 3.400 3.438 3.423 3.475 0.075 15 0 "[ . 1 . 2]" 1
277 1 63 ILE MG 1 64 GLY H 4.000 . 5.000 3.963 3.839 4.116 . 0 0 "[ . 1 . 2]" 1
278 1 61 LEU HA 1 64 GLY H 4.100 . 4.100 3.522 3.285 3.666 . 0 0 "[ . 1 . 2]" 1
279 1 42 GLN QB 1 42 GLN HE22 4.200 . 5.200 3.886 3.210 4.404 . 0 0 "[ . 1 . 2]" 1
280 1 22 GLY H 1 23 VAL H 3.200 . 3.200 2.183 2.046 2.317 . 0 0 "[ . 1 . 2]" 1
281 1 21 TRP H 1 22 GLY H 3.300 . 3.300 2.564 2.516 2.618 . 0 0 "[ . 1 . 2]" 1
282 1 19 ALA HA 1 22 GLY H 4.000 . 4.000 3.818 3.708 4.001 0.001 2 0 "[ . 1 . 2]" 1
283 1 69 GLY H 1 70 GLY H 4.400 . 4.400 3.007 1.997 4.402 0.002 4 0 "[ . 1 . 2]" 1
284 1 20 LEU HA 1 22 GLY H 4.000 . 4.000 3.691 3.588 3.777 . 0 0 "[ . 1 . 2]" 1
285 1 21 TRP HB2 1 22 GLY H 4.100 . 4.100 3.315 3.290 3.357 . 0 0 "[ . 1 . 2]" 1
286 1 19 ALA MB 1 22 GLY H 4.900 . 5.900 4.719 4.673 4.794 . 0 0 "[ . 1 . 2]" 1
287 1 51 VAL HA 1 54 GLN HE21 4.300 . 4.300 3.522 2.490 4.041 . 0 0 "[ . 1 . 2]" 1
288 1 17 LEU MD1 1 54 GLN HE21 5.000 . 6.000 5.543 4.821 6.002 0.002 3 0 "[ . 1 . 2]" 1
289 1 51 VAL HA 1 54 GLN HE22 4.300 . 4.300 3.904 3.360 4.307 0.007 8 0 "[ . 1 . 2]" 1
290 1 41 TRP HZ3 1 45 GLY H 5.200 . 5.200 4.815 4.291 5.202 0.002 7 0 "[ . 1 . 2]" 1
291 1 44 GLU HB2 1 45 GLY H 4.000 . 4.000 2.769 2.567 3.039 . 0 0 "[ . 1 . 2]" 1
292 1 44 GLU QG 1 45 GLY H 3.900 . 4.900 4.323 4.188 4.474 . 0 0 "[ . 1 . 2]" 1
293 1 41 TRP HA 1 45 GLY H 5.100 . 5.100 4.452 3.967 4.995 . 0 0 "[ . 1 . 2]" 1
294 1 11 ASP HB2 1 12 ALA H 4.400 . 4.400 3.462 1.983 3.980 . 0 0 "[ . 1 . 2]" 1
295 1 4 MET H 1 4 MET QG 4.600 . 5.600 3.287 2.026 4.255 . 0 0 "[ . 1 . 2]" 1
296 1 4 MET H 1 4 MET ME 4.800 . 5.800 4.648 3.150 5.533 . 0 0 "[ . 1 . 2]" 1
297 1 6 PRO HD2 1 7 ASP H 4.400 . 4.400 3.420 3.126 3.556 . 0 0 "[ . 1 . 2]" 1
298 1 13 ASP QB 1 16 ARG H 5.500 . 6.500 4.890 4.726 5.084 . 0 0 "[ . 1 . 2]" 1
299 1 27 GLU H 1 27 GLU QG 4.100 . 5.100 3.268 1.982 4.064 . 0 0 "[ . 1 . 2]" 1
300 1 34 LEU H 1 34 LEU MD2 4.200 . 5.200 3.747 2.328 4.280 . 0 0 "[ . 1 . 2]" 1
301 1 34 LEU MD1 1 35 ALA H 4.300 . 5.300 4.431 4.109 4.640 . 0 0 "[ . 1 . 2]" 1
302 1 34 LEU MD2 1 35 ALA H 4.300 . 5.300 4.523 4.192 4.747 . 0 0 "[ . 1 . 2]" 1
303 1 2 PHE QB 1 48 PHE H 4.900 . 5.900 4.926 4.329 5.727 . 0 0 "[ . 1 . 2]" 1
304 1 52 GLN H 1 52 GLN QG 3.600 . 4.600 3.061 1.998 4.065 . 0 0 "[ . 1 . 2]" 1
305 1 51 VAL HB 1 52 GLN H 3.600 . 3.600 2.707 2.543 2.800 . 0 0 "[ . 1 . 2]" 1
306 1 57 LEU H 1 57 LEU MD1 5.000 . 6.000 3.536 2.670 4.132 . 0 0 "[ . 1 . 2]" 1
307 1 60 SER H 1 63 ILE MD 5.500 . 6.500 5.184 4.347 6.437 . 0 0 "[ . 1 . 2]" 1
308 1 61 LEU H 1 61 LEU HG 4.500 . 4.500 2.545 1.997 4.006 . 0 0 "[ . 1 . 2]" 1
309 1 66 ALA H 1 66 ALA MB 3.200 . 4.200 2.160 2.088 2.260 . 0 0 "[ . 1 . 2]" 1
310 1 73 LYS HA 1 74 ARG H 3.500 . 3.500 2.710 2.143 3.551 0.051 1 0 "[ . 1 . 2]" 1
311 1 74 ARG H 1 74 ARG QB 3.600 . 4.600 2.755 2.118 3.373 . 0 0 "[ . 1 . 2]" 1
312 1 76 VAL HB 1 77 ASN H 4.800 . 4.800 3.577 1.975 4.656 . 0 0 "[ . 1 . 2]" 1
313 1 76 VAL QG 1 77 ASN H 4.500 . 5.500 2.626 1.890 3.642 . 0 0 "[ . 1 . 2]" 1
314 1 77 ASN QB 1 78 THR H 5.000 . 6.000 3.299 1.973 4.002 . 0 0 "[ . 1 . 2]" 1
315 1 79 VAL H 1 80 SER H 4.400 . 4.400 2.928 1.985 4.406 0.006 1 0 "[ . 1 . 2]" 1
316 1 78 THR MG 1 79 VAL H 4.700 . 5.700 3.842 2.075 4.412 . 0 0 "[ . 1 . 2]" 1
317 1 83 ASP QB 1 84 SER H 4.400 . 5.400 3.383 2.393 4.031 . 0 0 "[ . 1 . 2]" 1
318 1 2 PHE H 1 47 VAL HA 4.800 . 4.800 4.601 4.204 4.802 0.002 9 0 "[ . 1 . 2]" 1
319 1 2 PHE H 1 48 PHE HA 4.400 . 4.400 4.216 3.738 4.408 0.008 11 0 "[ . 1 . 2]" 1
320 1 2 PHE QE 1 3 ALA H 5.500 . 6.500 6.013 5.313 6.386 . 0 0 "[ . 1 . 2]" 1
321 1 3 ALA H 1 47 VAL HA 4.800 . 4.800 4.783 4.514 4.810 0.010 2 0 "[ . 1 . 2]" 1
322 1 4 MET H 1 5 TYR H 5.000 . 5.000 4.360 4.252 4.497 . 0 0 "[ . 1 . 2]" 1
323 1 4 MET H 1 47 VAL MG2 4.500 . 5.500 5.052 4.561 5.501 0.001 10 0 "[ . 1 . 2]" 1
324 1 3 ALA H 1 4 MET H 4.500 . 4.500 4.442 4.270 4.535 0.035 15 0 "[ . 1 . 2]" 1
325 1 8 TRP H 1 38 ILE MG 5.100 . 6.100 4.808 3.908 5.287 . 0 0 "[ . 1 . 2]" 1
326 1 6 PRO HA 1 8 TRP H 4.800 . 4.800 3.494 3.309 3.787 . 0 0 "[ . 1 . 2]" 1
327 1 11 ASP H 1 14 PHE H 4.500 . 4.500 3.112 2.457 3.601 . 0 0 "[ . 1 . 2]" 1
328 1 14 PHE H 1 14 PHE QE 5.500 . 6.500 6.003 5.593 6.198 . 0 0 "[ . 1 . 2]" 1
329 1 14 PHE HB2 1 15 ILE H 4.400 . 4.400 3.465 3.038 3.772 . 0 0 "[ . 1 . 2]" 1
330 1 17 LEU H 1 19 ALA MB 5.500 . 6.500 4.869 4.696 5.118 . 0 0 "[ . 1 . 2]" 1
331 1 17 LEU HA 1 19 ALA H 4.600 . 4.600 4.373 4.169 4.573 . 0 0 "[ . 1 . 2]" 1
332 1 22 GLY H 1 23 VAL HB 5.100 . 5.100 4.535 4.412 4.760 . 0 0 "[ . 1 . 2]" 1
333 1 20 LEU HG 1 22 GLY H 5.500 . 5.500 5.042 4.967 5.093 . 0 0 "[ . 1 . 2]" 1
334 1 23 VAL HB 1 24 ALA H 4.700 . 4.700 4.251 4.127 4.295 . 0 0 "[ . 1 . 2]" 1
335 1 24 ALA H 1 25 LEU H 4.600 . 4.600 4.237 3.952 4.429 . 0 0 "[ . 1 . 2]" 1
336 1 25 LEU MD1 1 26 ARG H 5.400 . 6.400 5.033 3.471 5.424 . 0 0 "[ . 1 . 2]" 1
337 1 31 THR H 1 34 LEU HB2 5.500 . 5.500 5.211 4.730 5.458 . 0 0 "[ . 1 . 2]" 1
338 1 36 SER H 1 38 ILE H 4.800 . 4.800 4.268 4.057 4.583 . 0 0 "[ . 1 . 2]" 1
339 1 37 PHE H 1 39 ALA MB 4.800 . 5.800 4.584 4.388 4.954 . 0 0 "[ . 1 . 2]" 1
340 1 37 PHE H 1 38 ILE HB 5.100 . 5.100 5.008 4.916 5.084 . 0 0 "[ . 1 . 2]" 1
341 1 37 PHE QE 1 38 ILE H 5.300 . 6.300 6.061 5.666 6.302 0.002 2 0 "[ . 1 . 2]" 1
342 1 8 TRP HZ2 1 38 ILE H 5.000 . 5.000 3.961 3.383 4.391 . 0 0 "[ . 1 . 2]" 1
343 1 37 PHE HA 1 40 TYR H 4.400 . 4.400 3.791 3.587 3.980 . 0 0 "[ . 1 . 2]" 1
344 1 36 SER HA 1 40 TYR H 4.700 . 4.700 4.059 3.594 4.318 . 0 0 "[ . 1 . 2]" 1
345 1 40 TYR H 1 42 GLN H 4.500 . 4.500 4.259 4.045 4.470 . 0 0 "[ . 1 . 2]" 1
346 1 38 ILE HA 1 40 TYR H 5.000 . 5.000 4.631 4.377 4.909 . 0 0 "[ . 1 . 2]" 1
347 1 38 ILE MG 1 41 TRP H 5.000 . 6.000 4.583 4.421 4.857 . 0 0 "[ . 1 . 2]" 1
348 1 39 ALA MB 1 41 TRP H 4.700 . 5.700 4.303 4.166 4.474 . 0 0 "[ . 1 . 2]" 1
349 1 40 TYR QD 1 41 TRP H 4.500 . 5.500 4.409 3.891 4.630 . 0 0 "[ . 1 . 2]" 1
350 1 38 ILE MG 1 42 GLN H 5.000 . 6.000 3.684 3.494 4.144 . 0 0 "[ . 1 . 2]" 1
351 1 42 GLN H 1 44 GLU H 4.500 . 4.500 3.948 3.796 4.173 . 0 0 "[ . 1 . 2]" 1
352 1 39 ALA H 1 42 GLN H 5.000 . 5.000 4.707 4.414 4.870 . 0 0 "[ . 1 . 2]" 1
353 1 41 TRP H 1 43 ALA H 4.800 . 4.800 3.935 3.775 4.142 . 0 0 "[ . 1 . 2]" 1
354 1 46 LYS H 1 47 VAL MG2 4.700 . 5.700 4.652 4.290 4.858 . 0 0 "[ . 1 . 2]" 1
355 1 46 LYS H 1 47 VAL H 4.300 . 4.300 4.314 4.303 4.345 0.045 7 0 "[ . 1 . 2]" 1
356 1 3 ALA HA 1 48 PHE H 4.700 . 4.700 3.479 2.994 4.025 . 0 0 "[ . 1 . 2]" 1
357 1 41 TRP HZ2 1 48 PHE H 5.500 . 5.500 4.977 4.528 5.501 0.001 20 0 "[ . 1 . 2]" 1
358 1 48 PHE H 1 49 HIS H 4.600 . 4.600 4.440 4.383 4.470 . 0 0 "[ . 1 . 2]" 1
359 1 2 PHE QE 1 50 HIS H 4.800 . 5.800 4.531 2.233 5.753 . 0 0 "[ . 1 . 2]" 1
360 1 49 HIS HA 1 51 VAL H 5.000 . 5.000 4.694 4.401 5.004 0.004 11 0 "[ . 1 . 2]" 1
361 1 51 VAL H 1 54 GLN H 4.900 . 4.900 4.873 4.751 4.916 0.016 14 0 "[ . 1 . 2]" 1
362 1 50 HIS HD2 1 51 VAL H 4.700 . 4.700 3.773 2.885 4.661 . 0 0 "[ . 1 . 2]" 1
363 1 49 HIS H 1 52 GLN H 4.400 . 4.400 3.776 3.515 4.174 . 0 0 "[ . 1 . 2]" 1
364 1 52 GLN H 1 54 GLN H 4.400 . 4.400 4.148 3.873 4.401 0.001 18 0 "[ . 1 . 2]" 1
365 1 52 GLN HA 1 53 TRP H 3.500 . 3.500 3.514 3.494 3.550 0.050 8 0 "[ . 1 . 2]" 1
366 1 54 GLN H 1 54 GLN HE21 4.600 . 4.600 4.112 3.662 4.583 . 0 0 "[ . 1 . 2]" 1
367 1 56 LYS HA 1 58 ALA H 5.200 . 5.200 4.638 4.342 4.965 . 0 0 "[ . 1 . 2]" 1
368 1 58 ALA H 1 60 SER H 4.500 . 4.500 3.873 3.714 3.996 . 0 0 "[ . 1 . 2]" 1
369 1 21 TRP HE3 1 58 ALA H 4.300 . 4.300 4.185 3.706 4.306 0.006 17 0 "[ . 1 . 2]" 1
370 1 59 ARG H 1 59 ARG QD 4.700 . 5.700 4.124 2.542 4.757 . 0 0 "[ . 1 . 2]" 1
371 1 59 ARG H 1 60 SER HA 5.300 . 5.300 5.237 5.079 5.288 . 0 0 "[ . 1 . 2]" 1
372 1 57 LEU HA 1 60 SER H 4.500 . 4.500 3.594 3.379 3.789 . 0 0 "[ . 1 . 2]" 1
373 1 59 ARG HA 1 63 ILE H 4.500 . 4.500 3.726 3.150 4.138 . 0 0 "[ . 1 . 2]" 1
374 1 60 SER HA 1 63 ILE H 4.700 . 4.700 3.884 3.652 4.147 . 0 0 "[ . 1 . 2]" 1
375 1 66 ALA MB 1 67 SER H 5.100 . 6.100 2.622 2.171 2.855 . 0 0 "[ . 1 . 2]" 1
376 1 86 ILE H 1 86 ILE HG12 4.100 . 4.100 3.468 2.064 4.103 0.003 18 0 "[ . 1 . 2]" 1
377 1 4 MET ME 1 8 TRP HE1 4.600 . 5.600 4.357 2.306 5.188 . 0 0 "[ . 1 . 2]" 1
378 1 8 TRP HE1 1 38 ILE MG 4.900 . 5.900 3.632 2.658 4.246 . 0 0 "[ . 1 . 2]" 1
379 1 21 TRP HA 1 21 TRP HE1 4.800 . 4.800 4.619 4.525 4.700 . 0 0 "[ . 1 . 2]" 1
380 1 20 LEU HG 1 21 TRP HE1 5.500 . 5.500 4.425 4.051 4.854 . 0 0 "[ . 1 . 2]" 1
381 1 18 ALA H 1 19 ALA MB 4.600 . 5.600 4.343 4.262 4.428 . 0 0 "[ . 1 . 2]" 1
382 1 19 ALA H 1 21 TRP HB2 5.200 . 5.200 4.961 4.666 5.167 . 0 0 "[ . 1 . 2]" 1
383 1 19 ALA H 1 23 VAL H 5.400 . 5.400 4.711 4.549 4.947 . 0 0 "[ . 1 . 2]" 1
384 1 21 TRP HB2 1 23 VAL H 4.500 . 4.500 4.003 3.534 4.351 . 0 0 "[ . 1 . 2]" 1
385 1 40 TYR H 1 42 GLN QB 5.500 . 6.500 5.383 5.010 6.303 . 0 0 "[ . 1 . 2]" 1
386 1 41 TRP H 1 42 GLN QB 4.900 . 5.900 4.491 4.208 5.055 . 0 0 "[ . 1 . 2]" 1
387 1 39 ALA MB 1 42 GLN H 5.400 . 6.400 4.781 4.571 4.930 . 0 0 "[ . 1 . 2]" 1
388 1 42 GLN H 1 44 GLU QG 5.500 . 6.500 5.622 5.005 6.109 . 0 0 "[ . 1 . 2]" 1
389 1 48 PHE H 1 52 GLN QG 5.500 . 6.500 6.269 5.584 6.504 0.004 4 0 "[ . 1 . 2]" 1
390 1 49 HIS H 1 52 GLN QB 4.400 . 5.400 2.268 1.888 3.292 . 0 0 "[ . 1 . 2]" 1
391 1 17 LEU MD2 1 54 GLN HE21 5.000 . 6.000 4.442 3.942 4.890 . 0 0 "[ . 1 . 2]" 1
392 1 7 ASP H 1 38 ILE MD 5.300 . 6.300 5.830 5.226 6.274 . 0 0 "[ . 1 . 2]" 1
393 1 11 ASP HA 1 14 PHE H 4.800 . 4.800 4.668 4.354 4.803 0.003 17 0 "[ . 1 . 2]" 1
394 1 33 GLU H 1 34 LEU HB2 4.800 . 4.800 4.509 4.346 4.676 . 0 0 "[ . 1 . 2]" 1
395 1 35 ALA H 1 37 PHE H 4.600 . 4.600 4.258 4.032 4.447 . 0 0 "[ . 1 . 2]" 1
396 1 2 PHE QD 1 50 HIS H 4.900 . 5.900 3.689 3.051 4.211 . 0 0 "[ . 1 . 2]" 1
397 1 49 HIS HD2 1 50 HIS H 5.500 . 5.500 5.415 5.205 5.511 0.011 12 0 "[ . 1 . 2]" 1
398 1 51 VAL MG1 1 54 GLN H 5.500 . 6.500 4.630 4.417 4.852 . 0 0 "[ . 1 . 2]" 1
399 1 51 VAL MG2 1 54 GLN H 5.500 . 6.500 5.276 5.165 5.362 . 0 0 "[ . 1 . 2]" 1
400 1 56 LYS HA 1 60 SER H 4.400 . 4.400 4.036 3.796 4.268 . 0 0 "[ . 1 . 2]" 1
401 1 23 VAL HA 1 23 VAL MG2 3.300 . 4.300 2.435 2.378 2.512 . 0 0 "[ . 1 . 2]" 1
402 1 62 GLN HA 1 62 GLN QG 3.600 . 4.600 2.335 2.013 3.339 . 0 0 "[ . 1 . 2]" 1
403 1 33 GLU HA 1 36 SER QB 3.400 . 4.400 2.851 2.504 3.599 . 0 0 "[ . 1 . 2]" 1
404 1 44 GLU HA 1 45 GLY QA 4.500 . 5.500 4.407 4.389 4.442 . 0 0 "[ . 1 . 2]" 1
405 1 60 SER QB 1 61 LEU HA 4.200 . 5.200 3.965 3.783 4.261 . 0 0 "[ . 1 . 2]" 1
406 1 34 LEU HA 1 34 LEU MD2 4.100 . 5.100 2.921 1.963 3.779 . 0 0 "[ . 1 . 2]" 1
407 1 61 LEU HA 1 61 LEU MD2 4.000 . 5.000 2.169 1.954 2.554 . 0 0 "[ . 1 . 2]" 1
408 1 23 VAL MG2 1 58 ALA MB 3.400 . 4.400 2.207 1.959 2.646 . 0 0 "[ . 1 . 2]" 1
409 1 18 ALA MB 1 23 VAL MG1 3.500 . 4.500 2.943 2.548 3.347 . 0 0 "[ . 1 . 2]" 1
410 1 86 ILE MD 1 86 ILE MG 2.800 . 3.800 2.525 1.906 3.120 . 0 0 "[ . 1 . 2]" 1
411 1 63 ILE MD 1 63 ILE MG 3.000 . 4.000 2.205 1.849 2.999 . 0 0 "[ . 1 . 2]" 1
412 1 15 ILE MD 1 15 ILE MG 2.900 . 3.900 2.185 1.800 2.656 . 5 0 "[ . 1 . 2]" 1
413 1 1 MET ME 1 47 VAL MG1 4.200 . 5.200 3.222 1.984 4.273 . 0 0 "[ . 1 . 2]" 1
414 1 1 MET HA 1 1 MET ME 5.100 . 6.100 4.478 3.980 4.803 . 0 0 "[ . 1 . 2]" 1
415 1 3 ALA MB 1 47 VAL MG2 3.800 . 4.800 2.109 1.838 2.422 . 0 0 "[ . 1 . 2]" 1
416 1 6 PRO HA 1 38 ILE MG 3.900 . 4.900 2.751 1.939 3.163 . 0 0 "[ . 1 . 2]" 1
417 1 55 GLN HA 1 58 ALA MB 4.200 . 5.200 2.617 2.219 3.084 . 0 0 "[ . 1 . 2]" 1
418 1 9 GLN HA 1 10 PRO HD2 3.900 . 3.900 2.474 2.032 2.964 . 0 0 "[ . 1 . 2]" 1
419 1 34 LEU HA 1 34 LEU MD1 4.100 . 5.100 2.751 1.963 3.875 . 0 0 "[ . 1 . 2]" 1
420 1 9 GLN HB2 1 10 PRO HD2 5.200 . 5.200 3.775 1.973 4.974 . 0 0 "[ . 1 . 2]" 1
421 1 15 ILE HA 1 15 ILE MD 3.900 . 4.900 3.444 1.972 3.932 . 0 0 "[ . 1 . 2]" 1
422 1 17 LEU HA 1 17 LEU HG 4.200 . 4.200 2.713 2.495 2.888 . 0 0 "[ . 1 . 2]" 1
423 1 17 LEU HA 1 20 LEU HB2 4.900 . 4.900 4.215 3.881 4.553 . 0 0 "[ . 1 . 2]" 1
424 1 14 PHE HA 1 17 LEU HB2 5.400 . 5.400 3.283 2.895 3.515 . 0 0 "[ . 1 . 2]" 1
425 1 14 PHE HA 1 17 LEU MD1 5.500 . 6.500 3.990 3.224 4.691 . 0 0 "[ . 1 . 2]" 1
426 1 2 PHE HA 1 47 VAL MG1 4.400 . 5.400 2.917 2.473 3.302 . 0 0 "[ . 1 . 2]" 1
427 1 14 PHE HA 1 17 LEU MD2 5.500 . 6.500 5.261 3.810 5.952 . 0 0 "[ . 1 . 2]" 1
428 1 15 ILE HA 1 18 ALA MB 4.000 . 5.000 2.529 2.293 2.720 . 0 0 "[ . 1 . 2]" 1
429 1 18 ALA MB 1 23 VAL HB 3.800 . 4.800 2.331 1.971 2.822 . 0 0 "[ . 1 . 2]" 1
430 1 20 LEU HA 1 20 LEU MD2 3.800 . 4.800 3.931 3.909 3.944 . 0 0 "[ . 1 . 2]" 1
431 1 23 VAL MG1 1 62 GLN QG 5.000 . 6.000 4.111 2.732 5.367 . 0 0 "[ . 1 . 2]" 1
432 1 23 VAL MG2 1 62 GLN QG 5.400 . 6.400 4.115 2.809 5.563 . 0 0 "[ . 1 . 2]" 1
433 1 23 VAL MG1 1 62 GLN QB 4.100 . 5.100 4.513 3.215 5.101 0.001 12 0 "[ . 1 . 2]" 1
434 1 23 VAL MG2 1 62 GLN QB 4.600 . 5.600 4.319 2.913 5.543 . 0 0 "[ . 1 . 2]" 1
435 1 25 LEU MD2 1 61 LEU HB2 5.900 . 6.900 4.831 3.299 6.458 . 0 0 "[ . 1 . 2]" 1
436 1 25 LEU MD1 1 61 LEU HB2 5.900 . 6.900 4.785 3.517 6.295 . 0 0 "[ . 1 . 2]" 1
437 1 27 GLU HA 1 28 PRO HD2 3.800 . 3.800 2.680 2.445 2.959 . 0 0 "[ . 1 . 2]" 1
438 1 29 VAL HA 1 30 THR MG 4.400 . 5.400 4.015 3.513 5.159 . 0 0 "[ . 1 . 2]" 1
439 1 32 GLU HA 1 32 GLU HG2 4.200 . 4.200 3.720 3.554 4.175 . 0 0 "[ . 1 . 2]" 1
440 1 32 GLU HA 1 35 ALA MB 3.900 . 4.900 2.815 2.449 3.594 . 0 0 "[ . 1 . 2]" 1
441 1 34 LEU HB2 1 35 ALA MB 4.500 . 5.500 4.337 3.927 4.840 . 0 0 "[ . 1 . 2]" 1
442 1 31 THR HA 1 34 LEU HB2 5.000 . 5.000 2.716 2.147 3.177 . 0 0 "[ . 1 . 2]" 1
443 1 34 LEU HG 1 38 ILE MD 5.100 . 6.100 4.116 2.333 5.744 . 0 0 "[ . 1 . 2]" 1
444 1 35 ALA HA 1 38 ILE HB 3.800 . 3.800 3.055 2.738 3.534 . 0 0 "[ . 1 . 2]" 1
445 1 35 ALA HA 1 38 ILE MD 4.000 . 5.000 2.800 2.031 3.630 . 0 0 "[ . 1 . 2]" 1
446 1 36 SER HA 1 39 ALA MB 3.700 . 4.700 2.500 2.239 2.931 . 0 0 "[ . 1 . 2]" 1
447 1 38 ILE MG 1 39 ALA MB 4.300 . 5.300 4.384 4.148 4.474 . 0 0 "[ . 1 . 2]" 1
448 1 40 TYR QD 1 41 TRP HA 4.400 . 5.400 4.277 3.308 4.882 . 0 0 "[ . 1 . 2]" 1
449 1 42 GLN QB 1 43 ALA MB 4.200 . 5.200 3.919 3.681 4.553 . 0 0 "[ . 1 . 2]" 1
450 1 39 ALA HA 1 42 GLN QB 4.000 . 5.000 3.413 2.975 4.341 . 0 0 "[ . 1 . 2]" 1
451 1 46 LYS HA 1 46 LYS QD 4.100 . 5.100 3.512 1.985 4.011 . 0 0 "[ . 1 . 2]" 1
452 1 3 ALA HA 1 47 VAL MG2 5.200 . 6.200 3.688 3.176 4.453 . 0 0 "[ . 1 . 2]" 1
453 1 57 LEU HG 1 61 LEU HG 4.900 . 4.900 4.294 3.609 4.900 0.000 1 0 "[ . 1 . 2]" 1
454 1 59 ARG HA 1 59 ARG QD 3.900 . 4.900 3.383 1.950 4.087 . 0 0 "[ . 1 . 2]" 1
455 1 61 LEU HA 1 61 LEU MD1 4.000 . 5.000 3.773 1.974 3.949 . 0 0 "[ . 1 . 2]" 1
456 1 63 ILE HA 1 63 ILE MD 4.200 . 5.200 3.465 1.973 4.178 . 0 0 "[ . 1 . 2]" 1
457 1 60 SER HA 1 63 ILE MD 4.300 . 5.300 4.001 2.453 5.322 0.022 17 0 "[ . 1 . 2]" 1
458 1 91 ARG HA 1 91 ARG QG 3.700 . 4.700 2.229 2.057 2.456 . 0 0 "[ . 1 . 2]" 1
459 1 1 MET HA 1 47 VAL MG1 4.600 . 5.600 3.566 2.615 3.908 . 0 0 "[ . 1 . 2]" 1
460 1 1 MET HA 1 49 HIS HA 4.200 . 4.200 2.517 1.995 3.264 . 0 0 "[ . 1 . 2]" 1
461 1 44 GLU H 1 44 GLU QG 4.300 . 5.300 2.936 2.702 3.225 . 0 0 "[ . 1 . 2]" 1
462 1 1 MET HB2 1 48 PHE HA 5.200 . 5.200 4.652 3.525 5.202 0.002 2 0 "[ . 1 . 2]" 1
463 1 1 MET ME 1 48 PHE HA 4.500 . 5.500 3.672 1.978 5.335 . 0 0 "[ . 1 . 2]" 1
464 1 4 MET HA 1 4 MET ME 4.200 . 5.200 4.374 3.695 4.858 . 0 0 "[ . 1 . 2]" 1
465 1 20 LEU H 1 20 LEU HG 4.200 . 4.200 4.226 4.224 4.229 0.029 2 0 "[ . 1 . 2]" 1
466 1 16 ARG H 1 17 LEU HB2 5.500 . 5.500 4.623 4.499 4.730 . 0 0 "[ . 1 . 2]" 1
467 1 17 LEU HB2 1 21 TRP HE3 5.300 . 5.300 5.145 4.923 5.304 0.004 7 0 "[ . 1 . 2]" 1
468 1 17 LEU MD1 1 21 TRP HE3 5.500 . 6.500 5.492 4.926 6.431 . 0 0 "[ . 1 . 2]" 1
469 1 17 LEU MD2 1 21 TRP HE3 5.500 . 6.500 5.078 4.849 5.335 . 0 0 "[ . 1 . 2]" 1
470 1 20 LEU HA 1 20 LEU MD1 3.800 . 4.800 2.221 2.020 2.374 . 0 0 "[ . 1 . 2]" 1
471 1 23 VAL H 1 24 ALA MB 4.000 . 5.000 4.737 4.552 5.002 0.002 2 0 "[ . 1 . 2]" 1
472 1 14 PHE QD 1 34 LEU MD2 4.300 . 5.300 4.620 3.461 5.302 0.002 3 0 "[ . 1 . 2]" 1
473 1 41 TRP HA 1 44 GLU QG 4.400 . 5.400 3.540 2.524 4.124 . 0 0 "[ . 1 . 2]" 1
474 1 46 LYS QG 1 47 VAL H 5.300 . 6.300 2.620 1.966 4.007 . 0 0 "[ . 1 . 2]" 1
475 1 47 VAL H 1 47 VAL MG1 4.500 . 5.500 3.949 3.845 3.990 . 0 0 "[ . 1 . 2]" 1
476 1 4 MET HA 1 5 TYR QD 4.400 . 5.400 3.515 2.749 4.695 . 0 0 "[ . 1 . 2]" 1
477 1 15 ILE MD 1 16 ARG H 4.700 . 5.700 4.419 3.945 4.723 . 0 0 "[ . 1 . 2]" 1
478 1 14 PHE QD 1 15 ILE MD 5.100 . 6.100 4.400 2.296 5.650 . 0 0 "[ . 1 . 2]" 1
479 1 8 TRP HZ2 1 38 ILE HB 4.900 . 4.900 4.879 4.538 4.917 0.017 6 0 "[ . 1 . 2]" 1
480 1 8 TRP HZ2 1 38 ILE MD 4.900 . 5.900 3.463 3.009 4.170 . 0 0 "[ . 1 . 2]" 1
481 1 48 PHE HA 1 48 PHE QD 4.100 . 5.100 2.387 2.050 3.371 . 0 0 "[ . 1 . 2]" 1
482 1 46 LYS QD 1 48 PHE QE 4.000 . 5.000 3.526 2.234 4.858 . 0 0 "[ . 1 . 2]" 1
483 1 46 LYS QB 1 48 PHE HZ 3.900 . 4.900 3.271 2.883 4.501 . 0 0 "[ . 1 . 2]" 1
484 1 41 TRP HA 1 48 PHE HZ 4.100 . 4.100 4.098 3.960 4.119 0.019 19 0 "[ . 1 . 2]" 1
485 1 21 TRP HA 1 21 TRP HD1 3.000 . 3.000 2.125 2.042 2.227 . 0 0 "[ . 1 . 2]" 1
486 1 21 TRP HE3 1 54 GLN QB 3.800 . 4.800 3.693 2.977 4.802 0.002 8 0 "[ . 1 . 2]" 1
487 1 21 TRP HE3 1 58 ALA MB 4.000 . 5.000 3.311 2.742 3.860 . 0 0 "[ . 1 . 2]" 1
488 1 21 TRP HE3 1 53 TRP HE3 5.200 . 5.200 5.097 4.708 5.202 0.002 20 0 "[ . 1 . 2]" 1
489 1 8 TRP HE3 1 38 ILE MD 4.600 . 5.600 4.700 4.152 5.309 . 0 0 "[ . 1 . 2]" 1
490 1 21 TRP HZ3 1 54 GLN HA 3.400 . 3.400 2.934 2.444 3.400 . 0 0 "[ . 1 . 2]" 1
491 1 5 TYR H 1 5 TYR QE 4.000 . 5.000 3.832 3.763 3.947 . 0 0 "[ . 1 . 2]" 1
492 1 5 TYR QE 1 7 ASP HB2 3.500 . 4.500 3.989 3.535 4.498 . 0 0 "[ . 1 . 2]" 1
493 1 41 TRP HZ2 1 47 VAL HA 4.800 . 4.800 4.411 4.181 4.803 0.003 9 0 "[ . 1 . 2]" 1
494 1 17 LEU MD1 1 21 TRP HZ2 4.000 . 5.000 2.750 1.946 4.181 . 0 0 "[ . 1 . 2]" 1
495 1 17 LEU MD2 1 21 TRP HZ2 4.000 . 5.000 2.243 1.863 2.935 . 0 0 "[ . 1 . 2]" 1
496 1 37 PHE QD 1 41 TRP HD1 4.500 . 5.500 4.814 4.188 5.473 . 0 0 "[ . 1 . 2]" 1
497 1 3 ALA MB 1 41 TRP HZ2 4.100 . 5.100 3.256 2.151 4.063 . 0 0 "[ . 1 . 2]" 1
498 1 41 TRP HZ3 1 44 GLU QG 4.900 . 5.900 5.241 4.238 5.807 . 0 0 "[ . 1 . 2]" 1
499 1 14 PHE QD 1 34 LEU MD1 4.300 . 5.300 4.704 3.397 5.302 0.002 6 0 "[ . 1 . 2]" 1
500 1 21 TRP H 1 21 TRP HD1 3.500 . 3.500 3.285 3.046 3.477 . 0 0 "[ . 1 . 2]" 1
501 1 40 TYR HA 1 40 TYR QD 4.300 . 5.300 2.686 2.053 3.102 . 0 0 "[ . 1 . 2]" 1
502 1 21 TRP HZ3 1 53 TRP HZ3 3.800 . 3.800 2.621 2.272 3.073 . 0 0 "[ . 1 . 2]" 1
503 1 21 TRP HZ3 1 53 TRP HH2 5.000 . 5.000 4.609 4.161 5.001 0.001 11 0 "[ . 1 . 2]" 1
504 1 1 MET HA 1 49 HIS HD2 4.500 . 4.500 3.187 2.673 4.225 . 0 0 "[ . 1 . 2]" 1
505 1 49 HIS H 1 49 HIS HD2 4.200 . 4.200 3.428 1.982 4.209 0.009 10 0 "[ . 1 . 2]" 1
506 1 21 TRP HH2 1 53 TRP HE3 4.200 . 4.200 2.055 1.977 2.228 . 0 0 "[ . 1 . 2]" 1
507 1 17 LEU HB2 1 21 TRP HZ2 4.800 . 4.800 4.427 4.183 4.768 . 0 0 "[ . 1 . 2]" 1
508 1 21 TRP HH2 1 54 GLN HA 4.200 . 4.200 3.689 3.310 4.197 . 0 0 "[ . 1 . 2]" 1
509 1 37 PHE QD 1 61 LEU HG 5.500 . 6.500 5.493 4.817 6.116 . 0 0 "[ . 1 . 2]" 1
510 1 41 TRP HZ2 1 47 VAL MG2 5.000 . 6.000 5.078 4.359 5.491 . 0 0 "[ . 1 . 2]" 1
511 1 41 TRP HZ3 1 44 GLU HB2 4.400 . 4.400 4.266 3.236 4.405 0.005 4 0 "[ . 1 . 2]" 1
512 1 4 MET H 1 41 TRP HZ2 4.400 . 4.400 2.085 1.952 2.583 . 0 0 "[ . 1 . 2]" 1
513 1 49 HIS HD2 1 52 GLN QG 4.100 . 5.100 4.372 3.009 5.109 0.009 14 0 "[ . 1 . 2]" 1
514 1 8 TRP HH2 1 37 PHE QD 4.500 . 5.500 4.251 2.520 5.501 0.001 17 0 "[ . 1 . 2]" 1
515 1 34 LEU HA 1 37 PHE QD 4.700 . 5.700 4.729 3.938 5.130 . 0 0 "[ . 1 . 2]" 1
516 1 40 TYR QE 1 44 GLU QG 3.700 . 4.700 2.963 1.944 3.795 . 0 0 "[ . 1 . 2]" 1
517 1 1 MET QB 1 47 VAL MG1 4.300 . 5.300 1.809 1.780 1.895 0.020 14 0 "[ . 1 . 2]" 1
518 1 1 MET QB 1 48 PHE HA 4.600 . 5.600 3.329 2.513 3.981 . 0 0 "[ . 1 . 2]" 1
519 1 1 MET QG 1 2 PHE H 4.800 . 5.800 3.804 3.458 4.269 . 0 0 "[ . 1 . 2]" 1
520 1 1 MET QG 1 47 VAL MG1 4.500 . 5.500 3.380 2.326 3.615 . 0 0 "[ . 1 . 2]" 1
521 1 1 MET QG 1 49 HIS H 5.100 . 6.100 4.041 2.382 6.105 0.005 15 0 "[ . 1 . 2]" 1
522 1 1 MET QG 1 49 HIS HD2 3.800 . 4.800 2.893 2.079 4.710 . 0 0 "[ . 1 . 2]" 1
523 1 4 MET QB 1 5 TYR H 3.900 . 4.900 2.030 1.911 2.704 . 0 0 "[ . 1 . 2]" 1
524 1 5 TYR H 1 5 TYR QB 3.600 . 4.600 3.038 2.938 3.187 . 0 0 "[ . 1 . 2]" 1
525 1 5 TYR HA 1 6 PRO QD 3.300 . 4.300 2.052 1.797 2.170 0.003 16 0 "[ . 1 . 2]" 1
526 1 5 TYR QB 1 6 PRO QD 3.500 . 4.500 2.156 1.913 2.598 . 0 0 "[ . 1 . 2]" 1
527 1 5 TYR QD 1 6 PRO QD 4.900 . 5.900 3.828 3.633 4.035 . 0 0 "[ . 1 . 2]" 1
528 1 6 PRO HA 1 42 GLN QE 4.700 . 5.700 5.114 4.242 5.707 0.007 11 0 "[ . 1 . 2]" 1
529 1 6 PRO QD 1 42 GLN QE 3.800 . 4.800 3.474 2.247 4.424 . 0 0 "[ . 1 . 2]" 1
530 1 8 TRP QB 1 9 GLN H 4.100 . 5.100 2.923 2.529 3.372 . 0 0 "[ . 1 . 2]" 1
531 1 8 TRP HE3 1 34 LEU QD 4.400 . 5.400 4.127 3.489 5.117 . 0 0 "[ . 1 . 2]" 1
532 1 8 TRP HZ3 1 34 LEU QD 4.300 . 5.300 2.445 1.895 3.392 . 0 0 "[ . 1 . 2]" 1
533 1 8 TRP HZ2 1 57 LEU QD 5.400 . 6.400 4.655 3.933 5.373 . 0 0 "[ . 1 . 2]" 1
534 1 8 TRP HH2 1 57 LEU QD 4.000 . 5.000 4.399 3.849 5.006 0.006 4 0 "[ . 1 . 2]" 1
535 1 9 GLN H 1 9 GLN QB 3.300 . 4.300 2.588 2.279 3.224 . 0 0 "[ . 1 . 2]" 1
536 1 9 GLN H 1 9 GLN QG 3.600 . 4.600 3.005 1.984 4.113 . 0 0 "[ . 1 . 2]" 1
537 1 9 GLN H 1 9 GLN QE 4.700 . 5.700 4.507 1.987 5.435 . 0 0 "[ . 1 . 2]" 1
538 1 9 GLN H 1 10 PRO QD 4.500 . 5.500 4.255 3.426 4.415 . 0 0 "[ . 1 . 2]" 1
539 1 9 GLN HA 1 9 GLN QG 3.700 . 4.700 2.531 2.078 3.368 . 0 0 "[ . 1 . 2]" 1
540 1 9 GLN QB 1 10 PRO QD 3.900 . 4.900 2.470 1.937 3.725 . 0 0 "[ . 1 . 2]" 1
541 1 9 GLN QG 1 10 PRO QD 4.500 . 5.500 3.248 1.984 4.364 . 0 0 "[ . 1 . 2]" 1
542 1 10 PRO QB 1 34 LEU QD 4.600 . 5.600 3.264 1.903 5.366 . 0 0 "[ . 1 . 2]" 1
543 1 10 PRO QD 1 34 LEU QD 3.800 . 4.800 2.931 1.844 4.264 . 0 0 "[ . 1 . 2]" 1
544 1 11 ASP H 1 11 ASP QB 3.100 . 4.100 2.905 2.718 3.222 . 0 0 "[ . 1 . 2]" 1
545 1 11 ASP QB 1 13 ASP H 3.700 . 4.700 2.751 2.291 4.339 . 0 0 "[ . 1 . 2]" 1
546 1 11 ASP QB 1 14 PHE H 4.200 . 5.200 3.625 2.764 5.205 0.005 18 0 "[ . 1 . 2]" 1
547 1 14 PHE HA 1 17 LEU QD 4.200 . 5.200 3.739 3.200 4.044 . 0 0 "[ . 1 . 2]" 1
548 1 14 PHE QB 1 15 ILE H 3.600 . 4.600 2.388 2.159 2.597 . 0 0 "[ . 1 . 2]" 1
549 1 14 PHE QB 1 16 ARG H 5.300 . 6.300 4.481 4.340 4.639 . 0 0 "[ . 1 . 2]" 1
550 1 14 PHE QD 1 57 LEU QD 5.000 . 6.000 3.840 3.381 4.469 . 0 0 "[ . 1 . 2]" 1
551 1 14 PHE QE 1 57 LEU QD 5.000 . 6.000 2.571 1.855 3.354 . 0 0 "[ . 1 . 2]" 1
552 1 16 ARG H 1 16 ARG QG 3.200 . 4.200 3.344 3.298 3.387 . 0 0 "[ . 1 . 2]" 1
553 1 16 ARG HA 1 16 ARG QG 3.500 . 4.500 2.012 2.002 2.033 . 0 0 "[ . 1 . 2]" 1
554 1 16 ARG QG 1 17 LEU H 5.200 . 6.200 4.376 4.311 4.468 . 0 0 "[ . 1 . 2]" 1
555 1 17 LEU H 1 17 LEU QD 3.300 . 4.300 3.048 2.250 3.411 . 0 0 "[ . 1 . 2]" 1
556 1 17 LEU HA 1 17 LEU QD 3.500 . 4.500 2.108 1.942 2.318 . 0 0 "[ . 1 . 2]" 1
557 1 17 LEU HA 1 20 LEU QB 4.100 . 5.100 2.699 2.342 2.964 . 0 0 "[ . 1 . 2]" 1
558 1 17 LEU QD 1 21 TRP HE3 4.500 . 5.500 4.636 4.451 4.891 . 0 0 "[ . 1 . 2]" 1
559 1 17 LEU QD 1 21 TRP HE1 4.400 . 5.400 2.492 2.002 3.571 . 0 0 "[ . 1 . 2]" 1
560 1 17 LEU QD 1 21 TRP HZ2 3.300 . 4.300 1.968 1.818 2.350 . 0 0 "[ . 1 . 2]" 1
561 1 17 LEU QD 1 54 GLN QG 4.400 . 5.400 4.843 3.637 5.410 0.010 4 0 "[ . 1 . 2]" 1
562 1 17 LEU QD 1 54 GLN HE21 3.900 . 4.900 4.255 3.774 4.628 . 0 0 "[ . 1 . 2]" 1
563 1 17 LEU QD 1 54 GLN HE22 4.300 . 5.300 4.755 3.870 5.304 0.004 16 0 "[ . 1 . 2]" 1
564 1 20 LEU H 1 20 LEU QD 4.300 . 5.300 3.759 3.730 3.781 . 0 0 "[ . 1 . 2]" 1
565 1 20 LEU HA 1 20 LEU QD 3.300 . 4.300 2.208 2.014 2.355 . 0 0 "[ . 1 . 2]" 1
566 1 20 LEU QB 1 21 TRP H 3.600 . 4.600 2.876 2.791 2.936 . 0 0 "[ . 1 . 2]" 1
567 1 20 LEU QB 1 21 TRP HE1 5.300 . 6.300 4.723 4.387 5.116 . 0 0 "[ . 1 . 2]" 1
568 1 20 LEU QB 1 22 GLY H 5.200 . 6.200 4.608 4.571 4.650 . 0 0 "[ . 1 . 2]" 1
569 1 20 LEU QD 1 21 TRP H 4.000 . 5.000 3.917 3.861 3.966 . 0 0 "[ . 1 . 2]" 1
570 1 20 LEU QD 1 21 TRP HE1 4.200 . 5.200 3.783 3.325 4.216 . 0 0 "[ . 1 . 2]" 1
571 1 20 LEU QD 1 22 GLY H 4.100 . 5.100 4.584 4.459 4.680 . 0 0 "[ . 1 . 2]" 1
572 1 22 GLY QA 1 23 VAL H 3.000 . 4.000 2.726 2.647 2.819 . 0 0 "[ . 1 . 2]" 1
573 1 23 VAL MG1 1 61 LEU QD 3.800 . 4.800 2.441 1.896 3.715 0.004 8 0 "[ . 1 . 2]" 1
574 1 25 LEU H 1 25 LEU QB 3.400 . 4.400 2.428 2.177 2.672 . 0 0 "[ . 1 . 2]" 1
575 1 25 LEU H 1 25 LEU QD 3.500 . 4.500 3.094 1.969 3.798 . 0 0 "[ . 1 . 2]" 1
576 1 25 LEU HA 1 25 LEU QD 3.600 . 4.600 2.501 1.960 3.102 . 0 0 "[ . 1 . 2]" 1
577 1 25 LEU QB 1 27 GLU H 4.300 . 5.300 3.682 2.743 4.499 . 0 0 "[ . 1 . 2]" 1
578 1 25 LEU QD 1 26 ARG H 4.200 . 5.200 3.525 2.896 4.405 . 0 0 "[ . 1 . 2]" 1
579 1 25 LEU QD 1 27 GLU H 4.500 . 5.500 3.992 3.023 5.018 . 0 0 "[ . 1 . 2]" 1
580 1 25 LEU QD 1 61 LEU QB 3.700 . 4.700 3.150 2.343 4.304 . 0 0 "[ . 1 . 2]" 1
581 1 25 LEU QD 1 61 LEU QD 3.400 . 4.400 2.356 1.884 2.892 . 0 0 "[ . 1 . 2]" 1
582 1 27 GLU HA 1 28 PRO QD 3.300 . 4.300 2.096 1.919 2.277 . 0 0 "[ . 1 . 2]" 1
583 1 29 VAL H 1 29 VAL QG 3.200 . 4.200 2.040 1.945 2.170 . 0 0 "[ . 1 . 2]" 1
584 1 29 VAL QG 1 30 THR H 3.500 . 4.500 2.188 1.924 2.765 . 0 0 "[ . 1 . 2]" 1
585 1 32 GLU H 1 32 GLU QB 3.300 . 4.300 2.533 2.416 2.670 . 0 0 "[ . 1 . 2]" 1
586 1 32 GLU H 1 32 GLU QG 3.600 . 4.600 2.086 1.967 2.228 . 0 0 "[ . 1 . 2]" 1
587 1 32 GLU QB 1 33 GLU H 4.300 . 5.300 3.385 3.249 3.506 . 0 0 "[ . 1 . 2]" 1
588 1 32 GLU QG 1 33 GLU H 3.500 . 4.500 1.989 1.886 2.156 . 0 0 "[ . 1 . 2]" 1
589 1 32 GLU QG 1 33 GLU QB 3.400 . 4.400 3.164 2.863 3.617 . 0 0 "[ . 1 . 2]" 1
590 1 34 LEU H 1 34 LEU QD 3.600 . 4.600 2.885 2.127 3.368 . 0 0 "[ . 1 . 2]" 1
591 1 34 LEU HA 1 34 LEU QD 3.300 . 4.300 2.164 1.806 2.562 . 0 0 "[ . 1 . 2]" 1
592 1 34 LEU HA 1 57 LEU QD 4.500 . 5.500 5.276 4.706 5.507 0.007 8 0 "[ . 1 . 2]" 1
593 1 34 LEU QD 1 57 LEU QD 3.300 . 4.300 4.021 3.577 4.300 0.000 16 0 "[ . 1 . 2]" 1
594 1 37 PHE H 1 57 LEU QD 5.400 . 6.400 6.105 5.404 6.406 0.006 17 0 "[ . 1 . 2]" 1
595 1 37 PHE QB 1 38 ILE H 3.800 . 4.800 2.417 2.170 2.627 . 0 0 "[ . 1 . 2]" 1
596 1 37 PHE QB 1 57 LEU QD 4.200 . 5.200 3.920 3.388 4.134 . 0 0 "[ . 1 . 2]" 1
597 1 37 PHE QD 1 61 LEU QD 4.000 . 5.000 4.639 3.178 5.002 0.002 4 0 "[ . 1 . 2]" 1
598 1 38 ILE H 1 57 LEU QD 5.400 . 6.400 6.265 5.871 6.404 0.004 18 0 "[ . 1 . 2]" 1
599 1 40 TYR QB 1 41 TRP H 3.500 . 4.500 2.781 2.690 2.838 . 0 0 "[ . 1 . 2]" 1
600 1 41 TRP HZ3 1 44 GLU QB 3.700 . 4.700 3.691 2.729 3.923 . 0 0 "[ . 1 . 2]" 1
601 1 42 GLN H 1 42 GLN QG 3.900 . 4.900 3.436 2.144 4.052 . 0 0 "[ . 1 . 2]" 1
602 1 42 GLN HA 1 42 GLN QE 4.600 . 5.600 4.066 2.404 5.240 . 0 0 "[ . 1 . 2]" 1
603 1 42 GLN QG 1 43 ALA H 4.000 . 5.000 3.915 1.987 4.553 . 0 0 "[ . 1 . 2]" 1
604 1 44 GLU H 1 44 GLU QB 3.000 . 4.000 2.153 2.074 2.244 . 0 0 "[ . 1 . 2]" 1
605 1 44 GLU QB 1 45 GLY H 3.500 . 4.500 2.600 2.472 2.759 . 0 0 "[ . 1 . 2]" 1
606 1 48 PHE H 1 48 PHE QB 3.700 . 4.700 2.845 2.674 3.279 . 0 0 "[ . 1 . 2]" 1
607 1 48 PHE QB 1 49 HIS H 3.400 . 4.400 2.567 2.293 2.936 . 0 0 "[ . 1 . 2]" 1
608 1 49 HIS H 1 49 HIS QB 3.500 . 4.500 2.246 2.065 2.597 . 0 0 "[ . 1 . 2]" 1
609 1 49 HIS QB 1 50 HIS H 3.900 . 4.900 2.223 1.975 2.654 . 0 0 "[ . 1 . 2]" 1
610 1 50 HIS QB 1 51 VAL H 3.800 . 4.800 2.856 2.096 3.476 . 0 0 "[ . 1 . 2]" 1
611 1 50 HIS HD2 1 51 VAL QG 4.000 . 5.000 3.667 1.921 5.001 0.001 16 0 "[ . 1 . 2]" 1
612 1 51 VAL H 1 51 VAL QG 3.200 . 4.200 2.028 1.939 2.242 . 0 0 "[ . 1 . 2]" 1
613 1 51 VAL QG 1 52 GLN QE 4.600 . 5.600 4.410 3.165 5.524 . 0 0 "[ . 1 . 2]" 1
614 1 51 VAL QG 1 54 GLN H 4.600 . 5.600 4.347 4.183 4.509 . 0 0 "[ . 1 . 2]" 1
615 1 51 VAL QG 1 54 GLN HE21 4.900 . 5.900 4.110 3.410 4.482 . 0 0 "[ . 1 . 2]" 1
616 1 51 VAL QG 1 54 GLN HE22 4.700 . 5.700 3.874 3.454 4.229 . 0 0 "[ . 1 . 2]" 1
617 1 55 GLN H 1 55 GLN QG 3.400 . 4.400 2.441 1.964 2.934 . 0 0 "[ . 1 . 2]" 1
618 1 55 GLN QB 1 56 LYS H 3.600 . 4.600 2.833 2.363 3.572 . 0 0 "[ . 1 . 2]" 1
619 1 57 LEU H 1 57 LEU QD 4.000 . 5.000 3.370 2.647 3.743 . 0 0 "[ . 1 . 2]" 1
620 1 57 LEU HA 1 57 LEU QD 3.600 . 4.600 2.757 2.406 2.938 . 0 0 "[ . 1 . 2]" 1
621 1 57 LEU QB 1 58 ALA H 3.400 . 4.400 2.569 2.320 2.873 . 0 0 "[ . 1 . 2]" 1
622 1 57 LEU HG 1 61 LEU QD 3.800 . 4.800 3.716 2.643 4.495 . 0 0 "[ . 1 . 2]" 1
623 1 57 LEU QD 1 58 ALA H 4.200 . 5.200 3.879 3.458 4.219 . 0 0 "[ . 1 . 2]" 1
624 1 57 LEU QD 1 58 ALA HA 5.000 . 6.000 4.090 3.352 4.866 . 0 0 "[ . 1 . 2]" 1
625 1 57 LEU QD 1 60 SER H 4.800 . 5.800 5.016 4.332 5.426 . 0 0 "[ . 1 . 2]" 1
626 1 57 LEU QD 1 60 SER QB 4.300 . 5.300 3.930 3.136 4.490 . 0 0 "[ . 1 . 2]" 1
627 1 57 LEU QD 1 61 LEU H 4.500 . 5.500 4.395 3.470 5.191 . 0 0 "[ . 1 . 2]" 1
628 1 57 LEU QD 1 61 LEU QD 3.200 . 4.200 2.209 1.797 2.791 0.003 5 0 "[ . 1 . 2]" 1
629 1 58 ALA HA 1 61 LEU QB 4.700 . 5.700 3.178 2.988 3.457 . 0 0 "[ . 1 . 2]" 1
630 1 60 SER H 1 61 LEU QD 5.100 . 6.100 4.721 4.069 5.277 . 0 0 "[ . 1 . 2]" 1
631 1 61 LEU H 1 61 LEU QB 3.100 . 4.100 2.360 2.140 2.563 . 0 0 "[ . 1 . 2]" 1
632 1 61 LEU H 1 61 LEU QD 3.600 . 4.600 3.095 2.281 3.445 . 0 0 "[ . 1 . 2]" 1
633 1 61 LEU HA 1 61 LEU QD 3.300 . 4.300 2.136 1.861 2.517 . 0 0 "[ . 1 . 2]" 1
634 1 61 LEU QB 1 62 GLN H 4.000 . 5.000 2.726 2.483 2.881 . 0 0 "[ . 1 . 2]" 1
635 1 63 ILE H 1 63 ILE QG 3.400 . 4.400 2.004 1.952 2.133 . 0 0 "[ . 1 . 2]" 1
636 1 63 ILE HA 1 63 ILE QG 3.600 . 4.600 2.835 2.457 3.327 . 0 0 "[ . 1 . 2]" 1
637 1 70 GLY H 1 71 LEU QB 4.900 . 5.900 4.753 3.601 5.728 . 0 0 "[ . 1 . 2]" 1
638 1 71 LEU H 1 71 LEU QB 3.200 . 4.200 2.472 2.049 3.145 . 0 0 "[ . 1 . 2]" 1
639 1 82 PRO QB 1 83 ASP H 3.800 . 4.800 3.326 2.298 4.004 . 0 0 "[ . 1 . 2]" 1
640 1 85 GLN H 1 85 GLN QB 3.500 . 4.500 2.630 2.078 3.293 . 0 0 "[ . 1 . 2]" 1
641 1 86 ILE H 1 86 ILE QG 3.600 . 4.600 2.441 1.967 2.996 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 52
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 7.489
_Distance_constraint_stats_list.Viol_max 0.016
_Distance_constraint_stats_list.Viol_rms 0.0015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0033
_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 2 PHE 0.017 0.005 6 0 "[ . 1 . 2]"
1 12 ALA 0.005 0.005 11 0 "[ . 1 . 2]"
1 13 ASP 0.009 0.007 11 0 "[ . 1 . 2]"
1 14 PHE 0.005 0.002 5 0 "[ . 1 . 2]"
1 15 ILE 0.003 0.001 5 0 "[ . 1 . 2]"
1 16 ARG 0.005 0.005 11 0 "[ . 1 . 2]"
1 17 LEU 0.009 0.007 11 0 "[ . 1 . 2]"
1 18 ALA 0.005 0.002 5 0 "[ . 1 . 2]"
1 19 ALA 0.003 0.001 5 0 "[ . 1 . 2]"
1 32 GLU 0.013 0.004 5 0 "[ . 1 . 2]"
1 33 GLU 0.019 0.006 19 0 "[ . 1 . 2]"
1 34 LEU 0.004 0.004 13 0 "[ . 1 . 2]"
1 35 ALA 0.001 0.001 9 0 "[ . 1 . 2]"
1 36 SER 0.024 0.005 7 0 "[ . 1 . 2]"
1 37 PHE 0.021 0.006 19 0 "[ . 1 . 2]"
1 38 ILE 0.012 0.004 13 0 "[ . 1 . 2]"
1 39 ALA 0.006 0.003 5 0 "[ . 1 . 2]"
1 40 TYR 0.013 0.005 7 0 "[ . 1 . 2]"
1 41 TRP 0.002 0.002 17 0 "[ . 1 . 2]"
1 42 GLN 0.008 0.003 14 0 "[ . 1 . 2]"
1 43 ALA 0.004 0.003 5 0 "[ . 1 . 2]"
1 44 GLU 0.002 0.001 18 0 "[ . 1 . 2]"
1 48 PHE 0.017 0.005 6 0 "[ . 1 . 2]"
1 50 HIS 0.128 0.016 1 0 "[ . 1 . 2]"
1 51 VAL 0.011 0.008 1 0 "[ . 1 . 2]"
1 52 GLN 0.012 0.011 8 0 "[ . 1 . 2]"
1 53 TRP 0.003 0.003 4 0 "[ . 1 . 2]"
1 54 GLN 0.142 0.016 1 0 "[ . 1 . 2]"
1 55 GLN 0.033 0.008 1 0 "[ . 1 . 2]"
1 56 LYS 0.029 0.011 8 0 "[ . 1 . 2]"
1 57 LEU 0.004 0.003 4 0 "[ . 1 . 2]"
1 58 ALA 0.033 0.014 17 0 "[ . 1 . 2]"
1 59 ARG 0.044 0.011 15 0 "[ . 1 . 2]"
1 60 SER 0.028 0.007 2 0 "[ . 1 . 2]"
1 61 LEU 0.011 0.003 4 0 "[ . 1 . 2]"
1 62 GLN 0.019 0.014 17 0 "[ . 1 . 2]"
1 63 ILE 0.022 0.011 15 0 "[ . 1 . 2]"
1 64 GLY 0.012 0.004 9 0 "[ . 1 . 2]"
1 65 ARG 0.009 0.003 4 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 PHE H 1 48 PHE O 2.000 . 2.200 1.975 1.798 2.198 0.002 14 0 "[ . 1 . 2]" 2
2 1 2 PHE N 1 48 PHE O 3.000 2.700 3.200 2.845 2.695 3.165 0.005 6 0 "[ . 1 . 2]" 2
3 1 12 ALA O 1 16 ARG H 2.000 . 2.200 1.985 1.809 2.205 0.005 11 0 "[ . 1 . 2]" 2
4 1 12 ALA O 1 16 ARG N 3.000 2.700 3.200 2.902 2.712 3.136 . 0 0 "[ . 1 . 2]" 2
5 1 13 ASP O 1 17 LEU H 2.000 . 2.200 1.895 1.793 2.105 0.007 11 0 "[ . 1 . 2]" 2
6 1 13 ASP O 1 17 LEU N 3.000 2.700 3.200 2.846 2.701 3.083 . 0 0 "[ . 1 . 2]" 2
7 1 14 PHE O 1 18 ALA H 2.000 . 2.200 2.087 1.866 2.202 0.002 5 0 "[ . 1 . 2]" 2
8 1 14 PHE O 1 18 ALA N 3.000 2.700 3.200 3.003 2.762 3.132 . 0 0 "[ . 1 . 2]" 2
9 1 15 ILE O 1 19 ALA H 2.000 . 2.200 2.011 1.799 2.201 0.001 5 0 "[ . 1 . 2]" 2
10 1 15 ILE O 1 19 ALA N 3.000 2.700 3.200 2.895 2.699 3.091 0.001 5 0 "[ . 1 . 2]" 2
11 1 32 GLU O 1 36 SER H 2.000 . 2.200 2.141 1.999 2.204 0.004 5 0 "[ . 1 . 2]" 2
12 1 32 GLU O 1 36 SER N 3.000 2.700 3.200 2.988 2.873 3.091 . 0 0 "[ . 1 . 2]" 2
13 1 33 GLU O 1 37 PHE H 2.000 . 2.200 2.149 1.900 2.206 0.006 19 0 "[ . 1 . 2]" 2
14 1 33 GLU O 1 37 PHE N 3.000 2.700 3.200 3.054 2.862 3.162 . 0 0 "[ . 1 . 2]" 2
15 1 34 LEU O 1 38 ILE H 2.000 . 2.200 2.077 1.891 2.204 0.004 13 0 "[ . 1 . 2]" 2
16 1 34 LEU O 1 38 ILE N 3.000 2.700 3.200 3.040 2.869 3.171 . 0 0 "[ . 1 . 2]" 2
17 1 35 ALA O 1 39 ALA H 2.000 . 2.200 2.034 1.861 2.189 . 0 0 "[ . 1 . 2]" 2
18 1 35 ALA O 1 39 ALA N 3.000 2.700 3.200 2.879 2.699 3.075 0.001 9 0 "[ . 1 . 2]" 2
19 1 36 SER O 1 40 TYR H 2.000 . 2.200 2.145 1.926 2.205 0.005 7 0 "[ . 1 . 2]" 2
20 1 36 SER O 1 40 TYR N 3.000 2.700 3.200 3.099 2.904 3.165 . 0 0 "[ . 1 . 2]" 2
21 1 37 PHE O 1 41 TRP H 2.000 . 2.200 2.045 1.876 2.202 0.002 17 0 "[ . 1 . 2]" 2
22 1 37 PHE O 1 41 TRP N 3.000 2.700 3.200 2.905 2.707 3.069 . 0 0 "[ . 1 . 2]" 2
23 1 38 ILE O 1 42 GLN H 2.000 . 2.200 1.935 1.797 2.132 0.003 14 0 "[ . 1 . 2]" 2
24 1 38 ILE O 1 42 GLN N 3.000 2.700 3.200 2.859 2.698 3.042 0.002 2 0 "[ . 1 . 2]" 2
25 1 39 ALA O 1 43 ALA H 2.000 . 2.200 2.036 1.864 2.203 0.003 5 0 "[ . 1 . 2]" 2
26 1 39 ALA O 1 43 ALA N 3.000 2.700 3.200 2.918 2.744 3.122 . 0 0 "[ . 1 . 2]" 2
27 1 40 TYR O 1 44 GLU H 2.000 . 2.200 1.987 1.836 2.138 . 0 0 "[ . 1 . 2]" 2
28 1 40 TYR O 1 44 GLU N 3.000 2.700 3.200 2.802 2.699 2.993 0.001 18 0 "[ . 1 . 2]" 2
29 1 50 HIS O 1 54 GLN H 2.000 . 2.200 2.206 2.199 2.216 0.016 1 0 "[ . 1 . 2]" 2
30 1 50 HIS O 1 54 GLN N 3.000 2.700 3.200 3.125 3.040 3.182 . 0 0 "[ . 1 . 2]" 2
31 1 51 VAL O 1 55 GLN H 2.000 . 2.200 2.064 1.836 2.208 0.008 1 0 "[ . 1 . 2]" 2
32 1 51 VAL O 1 55 GLN N 3.000 2.700 3.200 2.983 2.760 3.175 . 0 0 "[ . 1 . 2]" 2
33 1 52 GLN O 1 56 LYS H 2.000 . 2.200 1.940 1.789 2.201 0.011 8 0 "[ . 1 . 2]" 2
34 1 52 GLN O 1 56 LYS N 3.000 2.700 3.200 2.838 2.710 3.035 . 0 0 "[ . 1 . 2]" 2
35 1 53 TRP O 1 57 LEU H 2.000 . 2.200 2.088 1.880 2.203 0.003 4 0 "[ . 1 . 2]" 2
36 1 53 TRP O 1 57 LEU N 3.000 2.700 3.200 3.034 2.842 3.146 . 0 0 "[ . 1 . 2]" 2
37 1 54 GLN O 1 58 ALA H 2.000 . 2.200 2.105 1.822 2.204 0.004 12 0 "[ . 1 . 2]" 2
38 1 54 GLN O 1 58 ALA N 3.000 2.700 3.200 2.989 2.765 3.141 . 0 0 "[ . 1 . 2]" 2
39 1 55 GLN O 1 59 ARG H 2.000 . 2.200 1.898 1.793 2.201 0.007 1 0 "[ . 1 . 2]" 2
40 1 55 GLN O 1 59 ARG N 3.000 2.700 3.200 2.823 2.720 3.116 . 0 0 "[ . 1 . 2]" 2
41 1 56 LYS O 1 60 SER H 2.000 . 2.200 2.052 1.885 2.207 0.007 2 0 "[ . 1 . 2]" 2
42 1 56 LYS O 1 60 SER N 3.000 2.700 3.200 2.844 2.697 3.028 0.003 18 0 "[ . 1 . 2]" 2
43 1 57 LEU O 1 61 LEU H 2.000 . 2.200 2.052 1.842 2.201 0.001 1 0 "[ . 1 . 2]" 2
44 1 57 LEU O 1 61 LEU N 3.000 2.700 3.200 2.984 2.789 3.154 . 0 0 "[ . 1 . 2]" 2
45 1 58 ALA O 1 62 GLN H 2.000 . 2.200 2.054 1.795 2.214 0.014 17 0 "[ . 1 . 2]" 2
46 1 58 ALA O 1 62 GLN N 3.000 2.700 3.200 2.954 2.704 3.134 . 0 0 "[ . 1 . 2]" 2
47 1 59 ARG O 1 63 ILE H 2.000 . 2.200 2.068 1.817 2.211 0.011 15 0 "[ . 1 . 2]" 2
48 1 59 ARG O 1 63 ILE N 3.000 2.700 3.200 3.011 2.795 3.189 . 0 0 "[ . 1 . 2]" 2
49 1 60 SER O 1 64 GLY H 2.000 . 2.200 2.132 1.972 2.204 0.004 9 0 "[ . 1 . 2]" 2
50 1 60 SER O 1 64 GLY N 3.000 2.700 3.200 2.837 2.697 3.002 0.003 17 0 "[ . 1 . 2]" 2
51 1 61 LEU O 1 65 ARG H 2.000 . 2.200 2.117 1.867 2.203 0.003 4 0 "[ . 1 . 2]" 2
52 1 61 LEU O 1 65 ARG N 3.000 2.700 3.200 3.035 2.698 3.171 0.002 9 0 "[ . 1 . 2]" 2
stop_
save_
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