NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599850 |
2n2a   |
25593 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n2a
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 637
_Distance_constraint_stats_list.Viol_count 831
_Distance_constraint_stats_list.Viol_total 248.214
_Distance_constraint_stats_list.Viol_max 0.140
_Distance_constraint_stats_list.Viol_rms 0.0149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0299
_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 ALA 0.199 0.029 2 0 "[ . 1]"
1 2 GLU 0.017 0.010 1 0 "[ . 1]"
1 4 ARG 0.017 0.010 1 0 "[ . 1]"
1 5 ALA 0.307 0.098 1 0 "[ . 1]"
1 6 SER 0.108 0.098 1 0 "[ . 1]"
1 7 PRO 0.000 0.000 . 0 "[ . 1]"
1 8 LEU 0.000 0.000 . 0 "[ . 1]"
1 9 THR 0.000 0.000 . 0 "[ . 1]"
1 10 SER 0.936 0.127 2 0 "[ . 1]"
1 11 ILE 1.982 0.127 2 0 "[ . 1]"
1 12 ILE 0.937 0.065 1 0 "[ . 1]"
1 13 SER 0.006 0.006 5 0 "[ . 1]"
1 14 ALA 0.374 0.037 1 0 "[ . 1]"
1 15 VAL 0.000 0.000 . 0 "[ . 1]"
1 16 VAL 0.814 0.057 5 0 "[ . 1]"
1 17 GLY 0.542 0.070 5 0 "[ . 1]"
1 18 ILE 0.309 0.029 8 0 "[ . 1]"
1 19 LEU 0.045 0.012 6 0 "[ . 1]"
1 20 LEU 1.265 0.070 5 0 "[ . 1]"
1 21 VAL 0.194 0.029 8 0 "[ . 1]"
1 22 VAL 0.000 0.000 . 0 "[ . 1]"
1 23 VAL 0.000 0.000 . 0 "[ . 1]"
1 24 LEU 2.921 0.134 8 0 "[ . 1]"
1 25 GLY 1.035 0.121 3 0 "[ . 1]"
1 26 VAL 0.157 0.020 4 0 "[ . 1]"
1 27 VAL 1.769 0.107 3 0 "[ . 1]"
1 28 PHE 1.334 0.121 3 0 "[ . 1]"
1 29 GLY 0.000 0.000 . 0 "[ . 1]"
1 30 ILE 0.256 0.039 1 0 "[ . 1]"
1 31 LEU 0.784 0.051 7 0 "[ . 1]"
1 32 ILE 1.221 0.057 8 0 "[ . 1]"
1 33 LYS 0.517 0.039 1 0 "[ . 1]"
1 34 ARG 0.438 0.051 7 0 "[ . 1]"
1 35 ARG 1.231 0.059 8 0 "[ . 1]"
1 36 GLN 0.301 0.026 6 0 "[ . 1]"
1 38 LYS 0.000 0.000 . 0 "[ . 1]"
1 39 ILE 0.307 0.035 10 0 "[ . 1]"
1 40 ARG 0.034 0.021 5 0 "[ . 1]"
1 42 TYR 0.027 0.008 1 0 "[ . 1]"
1 43 THR 0.004 0.004 5 0 "[ . 1]"
1 44 MET 0.000 0.000 . 0 "[ . 1]"
1 45 ARG 0.460 0.029 2 0 "[ . 1]"
1 46 ARG 0.000 0.000 . 0 "[ . 1]"
1 47 LEU 0.018 0.004 1 0 "[ . 1]"
1 48 LEU 0.011 0.007 1 0 "[ . 1]"
1 49 GLN 0.000 0.000 . 0 "[ . 1]"
1 50 GLU 0.047 0.007 1 0 "[ . 1]"
1 51 THR 0.038 0.007 1 0 "[ . 1]"
1 52 GLU 0.000 0.000 . 0 "[ . 1]"
1 53 LEU 0.037 0.008 2 0 "[ . 1]"
1 54 VAL 0.048 0.008 2 0 "[ . 1]"
1 55 GLU 0.035 0.022 2 0 "[ . 1]"
1 56 PRO 0.000 0.000 . 0 "[ . 1]"
1 57 LEU 0.000 0.000 . 0 "[ . 1]"
1 58 GLY 0.000 0.000 . 0 "[ . 1]"
2 1 ALA 0.266 0.042 1 0 "[ . 1]"
2 2 GLU 0.026 0.018 1 0 "[ . 1]"
2 4 ARG 0.026 0.018 1 0 "[ . 1]"
2 5 ALA 0.478 0.085 1 0 "[ . 1]"
2 6 SER 0.213 0.085 1 0 "[ . 1]"
2 7 PRO 0.000 0.000 . 0 "[ . 1]"
2 8 LEU 0.000 0.000 . 0 "[ . 1]"
2 9 THR 0.000 0.000 . 0 "[ . 1]"
2 10 SER 0.998 0.130 10 0 "[ . 1]"
2 11 ILE 2.091 0.130 10 0 "[ . 1]"
2 12 ILE 0.966 0.070 1 0 "[ . 1]"
2 13 SER 0.000 0.000 . 0 "[ . 1]"
2 14 ALA 0.423 0.040 6 0 "[ . 1]"
2 15 VAL 0.000 0.000 . 0 "[ . 1]"
2 16 VAL 0.834 0.062 5 0 "[ . 1]"
2 17 GLY 0.537 0.072 5 0 "[ . 1]"
2 18 ILE 0.374 0.032 10 0 "[ . 1]"
2 19 LEU 0.040 0.008 7 0 "[ . 1]"
2 20 LEU 1.281 0.072 5 0 "[ . 1]"
2 21 VAL 0.229 0.032 10 0 "[ . 1]"
2 22 VAL 0.000 0.000 . 0 "[ . 1]"
2 23 VAL 0.000 0.000 . 0 "[ . 1]"
2 24 LEU 2.938 0.140 5 0 "[ . 1]"
2 25 GLY 1.024 0.119 3 0 "[ . 1]"
2 26 VAL 0.153 0.017 10 0 "[ . 1]"
2 27 VAL 1.774 0.113 3 0 "[ . 1]"
2 28 PHE 1.283 0.119 3 0 "[ . 1]"
2 29 GLY 0.000 0.000 . 0 "[ . 1]"
2 30 ILE 0.265 0.045 5 0 "[ . 1]"
2 31 LEU 0.802 0.048 9 0 "[ . 1]"
2 32 ILE 1.240 0.058 5 0 "[ . 1]"
2 33 LYS 0.436 0.045 5 0 "[ . 1]"
2 34 ARG 0.444 0.048 9 0 "[ . 1]"
2 35 ARG 1.305 0.064 8 0 "[ . 1]"
2 36 GLN 0.336 0.031 8 0 "[ . 1]"
2 38 LYS 0.036 0.036 5 0 "[ . 1]"
2 39 ILE 0.365 0.042 1 0 "[ . 1]"
2 40 ARG 0.015 0.008 8 0 "[ . 1]"
2 42 TYR 0.056 0.027 9 0 "[ . 1]"
2 43 THR 0.009 0.005 8 0 "[ . 1]"
2 44 MET 0.003 0.003 2 0 "[ . 1]"
2 45 ARG 0.457 0.030 9 0 "[ . 1]"
2 46 ARG 0.000 0.000 10 0 "[ . 1]"
2 47 LEU 0.020 0.004 1 0 "[ . 1]"
2 48 LEU 0.009 0.006 1 0 "[ . 1]"
2 49 GLN 0.000 0.000 10 0 "[ . 1]"
2 50 GLU 0.052 0.009 1 0 "[ . 1]"
2 51 THR 0.054 0.009 1 0 "[ . 1]"
2 52 GLU 0.000 0.000 . 0 "[ . 1]"
2 53 LEU 0.032 0.004 2 0 "[ . 1]"
2 54 VAL 0.050 0.004 2 0 "[ . 1]"
2 55 GLU 0.000 0.000 . 0 "[ . 1]"
2 56 PRO 0.000 0.000 . 0 "[ . 1]"
2 57 LEU 0.000 0.000 . 0 "[ . 1]"
2 58 GLY 0.000 0.000 . 0 "[ . 1]"
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 57 LEU H 1 57 LEU HB2 . . 2.940 2.499 2.228 2.726 . 0 0 "[ . 1]" 1
2 2 57 LEU H 2 57 LEU HB2 . . 2.940 2.553 2.264 2.876 . 0 0 "[ . 1]" 1
3 1 57 LEU HA 1 58 GLY H . . 3.980 2.539 2.146 3.574 . 0 0 "[ . 1]" 1
4 2 57 LEU HA 2 58 GLY H . . 3.980 2.773 2.143 3.542 . 0 0 "[ . 1]" 1
5 1 55 GLU H 1 55 GLU HB3 . . 3.400 2.973 2.151 3.422 0.022 2 0 "[ . 1]" 1
6 2 55 GLU H 2 55 GLU HB3 . . 3.400 2.836 2.166 3.382 . 0 0 "[ . 1]" 1
7 1 53 LEU H 1 53 LEU HB2 . . 3.020 2.250 2.236 2.271 . 0 0 "[ . 1]" 1
8 2 53 LEU H 2 53 LEU HB2 . . 3.020 2.251 2.240 2.279 . 0 0 "[ . 1]" 1
9 1 52 GLU QB 1 53 LEU H . . 3.770 3.243 2.881 3.586 . 0 0 "[ . 1]" 1
10 2 52 GLU QB 2 53 LEU H . . 3.770 3.241 2.879 3.581 . 0 0 "[ . 1]" 1
11 1 52 GLU H 1 52 GLU HG2 . . 3.480 2.577 2.227 3.184 . 0 0 "[ . 1]" 1
12 2 52 GLU H 2 52 GLU HG2 . . 3.480 2.580 2.234 3.187 . 0 0 "[ . 1]" 1
13 1 52 GLU H 1 52 GLU QB . . 3.090 2.323 2.229 2.427 . 0 0 "[ . 1]" 1
14 2 52 GLU H 2 52 GLU QB . . 3.090 2.322 2.230 2.424 . 0 0 "[ . 1]" 1
15 1 51 THR H 1 51 THR MG . . 3.360 2.234 2.184 2.374 . 0 0 "[ . 1]" 1
16 2 51 THR H 2 51 THR MG . . 3.360 2.231 2.173 2.371 . 0 0 "[ . 1]" 1
17 1 50 GLU HB2 1 51 THR H . . 3.310 2.939 2.816 3.062 . 0 0 "[ . 1]" 1
18 2 50 GLU HB2 2 51 THR H . . 3.310 2.944 2.812 3.090 . 0 0 "[ . 1]" 1
19 1 48 LEU HB2 1 49 GLN H . . 3.440 3.165 3.124 3.180 . 0 0 "[ . 1]" 1
20 2 48 LEU HB2 2 49 GLN H . . 3.440 3.163 3.119 3.176 . 0 0 "[ . 1]" 1
21 1 48 LEU H 1 48 LEU HB2 . . 2.810 2.182 2.174 2.189 . 0 0 "[ . 1]" 1
22 2 48 LEU H 2 48 LEU HB2 . . 2.810 2.182 2.173 2.190 . 0 0 "[ . 1]" 1
23 1 47 LEU H 1 47 LEU HB2 . . 2.790 2.216 2.160 2.356 . 0 0 "[ . 1]" 1
24 2 47 LEU H 2 47 LEU HB2 . . 2.790 2.215 2.160 2.352 . 0 0 "[ . 1]" 1
25 1 5 ALA H 1 6 SER H . . 2.410 2.420 2.406 2.508 0.098 1 0 "[ . 1]" 1
26 2 5 ALA H 2 6 SER H . . 2.410 2.431 2.412 2.495 0.085 1 0 "[ . 1]" 1
27 1 45 ARG HA 1 48 LEU H . . 3.860 3.760 3.484 3.867 0.007 1 0 "[ . 1]" 1
28 2 45 ARG HA 2 48 LEU H . . 3.860 3.780 3.497 3.866 0.006 1 0 "[ . 1]" 1
29 1 30 ILE H 1 30 ILE HG12 . . 4.120 3.215 2.283 3.870 . 0 0 "[ . 1]" 1
30 2 30 ILE H 2 30 ILE HG12 . . 4.120 3.239 2.304 3.925 . 0 0 "[ . 1]" 1
31 1 30 ILE H 1 31 LEU H . . 3.300 2.899 2.786 3.093 . 0 0 "[ . 1]" 1
32 2 30 ILE H 2 31 LEU H . . 3.300 2.898 2.782 3.076 . 0 0 "[ . 1]" 1
33 1 30 ILE H 1 30 ILE HG13 . . 3.490 2.850 2.297 3.509 0.019 9 0 "[ . 1]" 1
34 2 30 ILE H 2 30 ILE HG13 . . 3.490 2.869 2.254 3.517 0.027 9 0 "[ . 1]" 1
35 1 30 ILE H 1 30 ILE MG . . 3.840 3.739 3.717 3.753 . 0 0 "[ . 1]" 1
36 2 30 ILE H 2 30 ILE MG . . 3.840 3.733 3.705 3.753 . 0 0 "[ . 1]" 1
37 1 30 ILE H 1 30 ILE HB . . 3.210 2.413 2.355 2.454 . 0 0 "[ . 1]" 1
38 2 30 ILE H 2 30 ILE HB . . 3.210 2.400 2.331 2.467 . 0 0 "[ . 1]" 1
39 1 39 ILE H 1 39 ILE HG13 . . 3.600 2.046 1.942 2.284 . 0 0 "[ . 1]" 1
40 2 39 ILE H 2 39 ILE HG13 . . 3.600 2.096 1.888 2.316 . 0 0 "[ . 1]" 1
41 1 39 ILE H 1 39 ILE HG12 . . 3.490 3.364 3.131 3.525 0.035 10 0 "[ . 1]" 1
42 2 39 ILE H 2 39 ILE HG12 . . 3.490 3.277 2.856 3.495 0.005 2 0 "[ . 1]" 1
43 1 39 ILE H 1 39 ILE MG . . 3.740 3.755 3.737 3.765 0.025 5 0 "[ . 1]" 1
44 2 39 ILE H 2 39 ILE MG . . 3.740 3.772 3.763 3.782 0.042 1 0 "[ . 1]" 1
45 1 39 ILE H 1 39 ILE HB . . 3.030 2.662 2.483 2.776 . 0 0 "[ . 1]" 1
46 2 39 ILE H 2 39 ILE HB . . 3.030 2.607 2.491 2.882 . 0 0 "[ . 1]" 1
47 1 40 ARG H 1 40 ARG HG2 . . 3.620 3.406 2.517 3.641 0.021 5 0 "[ . 1]" 1
48 2 40 ARG H 2 40 ARG HG2 . . 3.620 3.098 2.172 3.627 0.007 8 0 "[ . 1]" 1
49 1 40 ARG H 1 40 ARG HB2 . . 3.250 2.443 2.245 2.815 . 0 0 "[ . 1]" 1
50 2 40 ARG H 2 40 ARG HB2 . . 3.250 2.585 2.205 3.258 0.008 8 0 "[ . 1]" 1
51 1 39 ILE MG 1 40 ARG H . . 3.840 3.258 2.494 3.852 0.012 1 0 "[ . 1]" 1
52 2 39 ILE MG 2 40 ARG H . . 3.840 2.727 1.831 3.289 . 0 0 "[ . 1]" 1
53 1 14 ALA H 1 14 ALA MB . . 2.880 2.251 2.248 2.258 . 0 0 "[ . 1]" 1
54 2 14 ALA H 2 14 ALA MB . . 2.880 2.250 2.247 2.256 . 0 0 "[ . 1]" 1
55 1 14 ALA H 1 14 ALA HA . . 3.020 2.855 2.850 2.867 . 0 0 "[ . 1]" 1
56 2 14 ALA H 2 14 ALA HA . . 3.020 2.853 2.849 2.863 . 0 0 "[ . 1]" 1
57 1 13 SER H 1 14 ALA H . . 3.330 2.579 2.488 2.700 . 0 0 "[ . 1]" 1
58 2 13 SER H 2 14 ALA H . . 3.330 2.576 2.492 2.695 . 0 0 "[ . 1]" 1
59 1 11 ILE HA 1 14 ALA H . . 3.640 3.396 3.321 3.527 . 0 0 "[ . 1]" 1
60 2 11 ILE HA 2 14 ALA H . . 3.640 3.388 3.318 3.540 . 0 0 "[ . 1]" 1
61 1 14 ALA H 1 15 VAL H . . 3.270 2.557 2.540 2.580 . 0 0 "[ . 1]" 1
62 2 14 ALA H 2 15 VAL H . . 3.270 2.560 2.527 2.586 . 0 0 "[ . 1]" 1
63 1 42 TYR HB2 1 43 THR H . . 3.910 3.266 2.678 3.914 0.004 5 0 "[ . 1]" 1
64 2 42 TYR HB2 2 43 THR H . . 3.910 3.603 3.084 3.915 0.005 8 0 "[ . 1]" 1
65 1 43 THR H 1 44 MET H . . 4.010 2.919 2.597 3.170 . 0 0 "[ . 1]" 1
66 2 43 THR H 2 44 MET H . . 4.010 2.930 2.642 3.086 . 0 0 "[ . 1]" 1
67 1 43 THR H 1 43 THR MG . . 3.900 3.768 3.765 3.782 . 0 0 "[ . 1]" 1
68 2 43 THR H 2 43 THR MG . . 3.900 3.768 3.765 3.781 . 0 0 "[ . 1]" 1
69 1 49 GLN H 1 49 GLN HG2 . . 3.360 2.847 2.123 3.347 . 0 0 "[ . 1]" 1
70 2 49 GLN H 2 49 GLN HG2 . . 3.360 2.851 2.120 3.349 . 0 0 "[ . 1]" 1
71 1 49 GLN H 1 49 GLN HB2 . . 3.150 2.491 2.397 2.630 . 0 0 "[ . 1]" 1
72 2 49 GLN H 2 49 GLN HB2 . . 3.150 2.490 2.396 2.633 . 0 0 "[ . 1]" 1
73 1 49 GLN H 1 49 GLN HA . . 3.030 2.883 2.869 2.894 . 0 0 "[ . 1]" 1
74 2 49 GLN H 2 49 GLN HA . . 3.030 2.883 2.869 2.894 . 0 0 "[ . 1]" 1
75 1 48 LEU HB3 1 49 GLN H . . 3.670 3.641 3.608 3.652 . 0 0 "[ . 1]" 1
76 2 48 LEU HB3 2 49 GLN H . . 3.670 3.640 3.604 3.653 . 0 0 "[ . 1]" 1
77 1 33 LYS H 1 33 LYS QG . . 3.510 3.489 3.171 3.538 0.028 1 0 "[ . 1]" 1
78 2 33 LYS H 2 33 LYS QG . . 3.510 3.455 3.201 3.538 0.028 5 0 "[ . 1]" 1
79 1 32 ILE MG 1 33 LYS H . . 3.870 3.502 3.254 3.631 . 0 0 "[ . 1]" 1
80 2 32 ILE MG 2 33 LYS H . . 3.870 3.492 3.234 3.657 . 0 0 "[ . 1]" 1
81 1 33 LYS H 1 34 ARG H . . 3.350 2.687 2.562 2.830 . 0 0 "[ . 1]" 1
82 2 33 LYS H 2 34 ARG H . . 3.350 2.685 2.538 2.817 . 0 0 "[ . 1]" 1
83 1 30 ILE HA 1 33 LYS H . . 3.760 3.684 3.618 3.780 0.020 1 0 "[ . 1]" 1
84 2 30 ILE HA 2 33 LYS H . . 3.760 3.703 3.640 3.787 0.027 5 0 "[ . 1]" 1
85 1 53 LEU H 1 54 VAL H . . 3.180 2.479 2.268 2.593 . 0 0 "[ . 1]" 1
86 2 53 LEU H 2 54 VAL H . . 3.180 2.474 2.238 2.595 . 0 0 "[ . 1]" 1
87 1 23 VAL H 1 23 VAL MG1 . . 3.010 2.371 2.307 2.504 . 0 0 "[ . 1]" 1
88 2 23 VAL H 2 23 VAL MG1 . . 3.010 2.371 2.290 2.511 . 0 0 "[ . 1]" 1
89 1 7 PRO QD 1 8 LEU H . . 3.690 2.648 2.626 2.671 . 0 0 "[ . 1]" 1
90 2 7 PRO QD 2 8 LEU H . . 3.690 2.648 2.622 2.675 . 0 0 "[ . 1]" 1
91 1 8 LEU H 1 9 THR H . . 3.350 2.822 2.775 2.859 . 0 0 "[ . 1]" 1
92 2 8 LEU H 2 9 THR H . . 3.350 2.819 2.776 2.847 . 0 0 "[ . 1]" 1
93 1 11 ILE H 1 12 ILE H . . 3.200 2.465 2.409 2.495 . 0 0 "[ . 1]" 1
94 2 11 ILE H 2 12 ILE H . . 3.200 2.469 2.414 2.496 . 0 0 "[ . 1]" 1
95 1 36 GLN H 1 36 GLN QB . . 3.400 2.192 2.134 2.235 . 0 0 "[ . 1]" 1
96 2 36 GLN H 2 36 GLN QB . . 3.400 2.163 2.090 2.221 . 0 0 "[ . 1]" 1
97 1 36 GLN H 1 36 GLN QG . . 3.590 2.830 2.659 3.049 . 0 0 "[ . 1]" 1
98 2 36 GLN H 2 36 GLN QG . . 3.590 2.903 2.742 3.093 . 0 0 "[ . 1]" 1
99 1 16 VAL HA 1 20 LEU H . . 3.850 3.894 3.880 3.907 0.057 5 0 "[ . 1]" 1
100 2 16 VAL HA 2 20 LEU H . . 3.850 3.896 3.885 3.912 0.062 5 0 "[ . 1]" 1
101 1 17 GLY QA 1 20 LEU H . . 3.740 3.793 3.771 3.810 0.070 5 0 "[ . 1]" 1
102 2 17 GLY QA 2 20 LEU H . . 3.740 3.792 3.771 3.812 0.072 5 0 "[ . 1]" 1
103 1 20 LEU H 1 20 LEU HB2 . . 2.850 2.346 2.328 2.368 . 0 0 "[ . 1]" 1
104 2 20 LEU H 2 20 LEU HB2 . . 2.850 2.345 2.334 2.367 . 0 0 "[ . 1]" 1
105 1 19 LEU H 1 20 LEU H . . 3.120 2.842 2.805 2.919 . 0 0 "[ . 1]" 1
106 2 19 LEU H 2 20 LEU H . . 3.120 2.844 2.805 2.915 . 0 0 "[ . 1]" 1
107 1 24 LEU H 1 24 LEU HB3 . . 3.660 3.519 3.516 3.524 . 0 0 "[ . 1]" 1
108 2 24 LEU H 2 24 LEU HB3 . . 3.660 3.518 3.513 3.521 . 0 0 "[ . 1]" 1
109 1 24 LEU H 1 25 GLY H . . 3.370 2.825 2.749 2.914 . 0 0 "[ . 1]" 1
110 2 24 LEU H 2 25 GLY H . . 3.370 2.820 2.740 2.908 . 0 0 "[ . 1]" 1
111 1 24 LEU H 1 24 LEU HG . . 3.270 2.791 2.777 2.821 . 0 0 "[ . 1]" 1
112 2 24 LEU H 2 24 LEU HG . . 3.270 2.799 2.784 2.819 . 0 0 "[ . 1]" 1
113 1 24 LEU H 1 24 LEU HB2 . . 3.220 2.227 2.220 2.233 . 0 0 "[ . 1]" 1
114 2 24 LEU H 2 24 LEU HB2 . . 3.220 2.224 2.214 2.229 . 0 0 "[ . 1]" 1
115 1 20 LEU HA 1 21 VAL H . . 3.900 3.535 3.526 3.541 . 0 0 "[ . 1]" 1
116 2 20 LEU HA 2 21 VAL H . . 3.900 3.536 3.526 3.542 . 0 0 "[ . 1]" 1
117 1 20 LEU HB3 1 21 VAL H . . 3.640 3.474 3.419 3.510 . 0 0 "[ . 1]" 1
118 2 20 LEU HB3 2 21 VAL H . . 3.640 3.468 3.433 3.515 . 0 0 "[ . 1]" 1
119 1 20 LEU H 1 21 VAL H . . 3.230 2.750 2.707 2.793 . 0 0 "[ . 1]" 1
120 2 20 LEU H 2 21 VAL H . . 3.230 2.755 2.711 2.798 . 0 0 "[ . 1]" 1
121 1 21 VAL H 1 22 VAL H . . 3.110 2.568 2.546 2.586 . 0 0 "[ . 1]" 1
122 2 21 VAL H 2 22 VAL H . . 3.110 2.569 2.550 2.590 . 0 0 "[ . 1]" 1
123 1 18 ILE HA 1 21 VAL H . . 3.530 3.463 3.428 3.505 . 0 0 "[ . 1]" 1
124 2 18 ILE HA 2 21 VAL H . . 3.530 3.468 3.434 3.519 . 0 0 "[ . 1]" 1
125 1 21 VAL H 1 21 VAL HB . . 3.000 2.553 2.521 2.590 . 0 0 "[ . 1]" 1
126 2 21 VAL H 2 21 VAL HB . . 3.000 2.554 2.523 2.592 . 0 0 "[ . 1]" 1
127 1 20 LEU HB2 1 21 VAL H . . 3.420 2.670 2.634 2.735 . 0 0 "[ . 1]" 1
128 2 20 LEU HB2 2 21 VAL H . . 3.420 2.667 2.631 2.739 . 0 0 "[ . 1]" 1
129 1 21 VAL H 1 21 VAL MG2 . . 2.940 2.235 2.029 2.329 . 0 0 "[ . 1]" 1
130 2 21 VAL H 2 21 VAL MG2 . . 2.940 2.235 2.034 2.330 . 0 0 "[ . 1]" 1
131 1 16 VAL MG1 1 17 GLY H . . 3.640 3.377 3.200 3.643 0.003 10 0 "[ . 1]" 1
132 2 16 VAL MG1 2 17 GLY H . . 3.640 3.369 3.194 3.648 0.008 2 0 "[ . 1]" 1
133 1 16 VAL HB 1 17 GLY H . . 3.520 2.392 2.283 2.490 . 0 0 "[ . 1]" 1
134 2 16 VAL HB 2 17 GLY H . . 3.520 2.389 2.288 2.494 . 0 0 "[ . 1]" 1
135 1 14 ALA HA 1 17 GLY H . . 3.880 3.862 3.837 3.885 0.005 10 0 "[ . 1]" 1
136 2 14 ALA HA 2 17 GLY H . . 3.880 3.857 3.836 3.885 0.005 2 0 "[ . 1]" 1
137 1 16 VAL MG2 1 17 GLY H . . 3.900 3.684 3.496 3.764 . 0 0 "[ . 1]" 1
138 2 16 VAL MG2 2 17 GLY H . . 3.900 3.687 3.513 3.766 . 0 0 "[ . 1]" 1
139 1 28 PHE HA 1 31 LEU H . . 4.320 3.939 3.714 4.326 0.006 4 0 "[ . 1]" 1
140 2 28 PHE HA 2 31 LEU H . . 4.320 3.946 3.756 4.307 . 0 0 "[ . 1]" 1
141 1 31 LEU H 1 31 LEU HB2 . . 3.240 2.182 2.158 2.214 . 0 0 "[ . 1]" 1
142 2 31 LEU H 2 31 LEU HB2 . . 3.240 2.179 2.158 2.205 . 0 0 "[ . 1]" 1
143 1 31 LEU H 1 31 LEU HB3 . . 3.740 3.493 3.477 3.513 . 0 0 "[ . 1]" 1
144 2 31 LEU H 2 31 LEU HB3 . . 3.740 3.491 3.477 3.508 . 0 0 "[ . 1]" 1
145 1 54 VAL HA 1 55 GLU H . . 3.180 3.031 2.987 3.127 . 0 0 "[ . 1]" 1
146 2 54 VAL HA 2 55 GLU H . . 3.180 3.023 3.001 3.036 . 0 0 "[ . 1]" 1
147 1 32 ILE H 1 32 ILE HG12 . . 3.330 3.370 3.354 3.387 0.057 8 0 "[ . 1]" 1
148 2 32 ILE H 2 32 ILE HG12 . . 3.330 3.368 3.360 3.381 0.051 8 0 "[ . 1]" 1
149 1 32 ILE H 1 33 LYS H . . 3.500 2.846 2.799 3.005 . 0 0 "[ . 1]" 1
150 2 32 ILE H 2 33 LYS H . . 3.500 2.847 2.792 3.012 . 0 0 "[ . 1]" 1
151 1 32 ILE H 1 32 ILE HB . . 3.040 2.646 2.637 2.660 . 0 0 "[ . 1]" 1
152 2 32 ILE H 2 32 ILE HB . . 3.040 2.646 2.631 2.665 . 0 0 "[ . 1]" 1
153 1 31 LEU H 1 32 ILE H . . 3.400 2.904 2.750 3.102 . 0 0 "[ . 1]" 1
154 2 31 LEU H 2 32 ILE H . . 3.400 2.900 2.741 3.076 . 0 0 "[ . 1]" 1
155 1 32 ILE H 1 32 ILE HG13 . . 3.880 1.887 1.870 1.911 . 0 0 "[ . 1]" 1
156 2 32 ILE H 2 32 ILE HG13 . . 3.880 1.886 1.862 1.911 . 0 0 "[ . 1]" 1
157 1 31 LEU HA 1 32 ILE H . . 3.940 3.560 3.541 3.571 . 0 0 "[ . 1]" 1
158 2 31 LEU HA 2 32 ILE H . . 3.940 3.563 3.550 3.571 . 0 0 "[ . 1]" 1
159 1 50 GLU H 1 51 THR H . . 3.110 2.488 2.365 2.600 . 0 0 "[ . 1]" 1
160 2 50 GLU H 2 51 THR H . . 3.110 2.487 2.381 2.598 . 0 0 "[ . 1]" 1
161 1 10 SER HB2 1 11 ILE H . . 3.550 2.799 2.762 2.843 . 0 0 "[ . 1]" 1
162 2 10 SER HB2 2 11 ILE H . . 3.550 2.791 2.765 2.825 . 0 0 "[ . 1]" 1
163 1 11 ILE H 1 11 ILE HG12 . . 3.360 2.388 2.353 2.446 . 0 0 "[ . 1]" 1
164 2 11 ILE H 2 11 ILE HG12 . . 3.360 2.388 2.349 2.446 . 0 0 "[ . 1]" 1
165 1 10 SER HA 1 11 ILE H . . 3.700 3.503 3.495 3.510 . 0 0 "[ . 1]" 1
166 2 10 SER HA 2 11 ILE H . . 3.700 3.504 3.496 3.510 . 0 0 "[ . 1]" 1
167 1 11 ILE H 1 12 ILE HG13 . . 3.770 3.827 3.821 3.835 0.065 1 0 "[ . 1]" 1
168 2 11 ILE H 2 12 ILE HG13 . . 3.770 3.831 3.822 3.840 0.070 1 0 "[ . 1]" 1
169 1 11 ILE H 1 11 ILE HB . . 3.140 2.442 2.426 2.454 . 0 0 "[ . 1]" 1
170 2 11 ILE H 2 11 ILE HB . . 3.140 2.441 2.423 2.454 . 0 0 "[ . 1]" 1
171 1 8 LEU HA 1 11 ILE H . . 3.960 3.327 3.306 3.351 . 0 0 "[ . 1]" 1
172 2 8 LEU HA 2 11 ILE H . . 3.960 3.323 3.310 3.351 . 0 0 "[ . 1]" 1
173 1 54 VAL H 1 55 GLU H . . 3.200 2.448 2.266 2.516 . 0 0 "[ . 1]" 1
174 2 54 VAL H 2 55 GLU H . . 3.200 2.464 2.413 2.522 . 0 0 "[ . 1]" 1
175 1 22 VAL H 1 23 VAL H . . 3.240 2.671 2.620 2.741 . 0 0 "[ . 1]" 1
176 2 22 VAL H 2 23 VAL H . . 3.240 2.667 2.615 2.748 . 0 0 "[ . 1]" 1
177 1 22 VAL H 1 22 VAL MG2 . . 2.910 2.457 2.233 2.607 . 0 0 "[ . 1]" 1
178 2 22 VAL H 2 22 VAL MG2 . . 2.910 2.454 2.219 2.605 . 0 0 "[ . 1]" 1
179 1 22 VAL H 1 22 VAL HB . . 2.950 2.436 2.355 2.516 . 0 0 "[ . 1]" 1
180 2 22 VAL H 2 22 VAL HB . . 2.950 2.439 2.354 2.521 . 0 0 "[ . 1]" 1
181 1 19 LEU HA 1 22 VAL H . . 3.670 3.413 3.366 3.458 . 0 0 "[ . 1]" 1
182 2 19 LEU HA 2 22 VAL H . . 3.670 3.408 3.361 3.458 . 0 0 "[ . 1]" 1
183 1 34 ARG H 1 34 ARG HG2 . . 3.630 2.807 2.615 3.654 0.024 1 0 "[ . 1]" 1
184 2 34 ARG H 2 34 ARG HG2 . . 3.630 2.821 2.625 3.652 0.022 5 0 "[ . 1]" 1
185 1 31 LEU HA 1 34 ARG H . . 4.620 3.453 3.334 3.671 . 0 0 "[ . 1]" 1
186 2 31 LEU HA 2 34 ARG H . . 4.620 3.456 3.321 3.606 . 0 0 "[ . 1]" 1
187 1 38 LYS H 1 38 LYS HG2 . . 3.980 3.036 2.066 3.979 . 0 0 "[ . 1]" 1
188 2 38 LYS H 2 38 LYS HG2 . . 3.980 3.035 2.311 3.927 . 0 0 "[ . 1]" 1
189 1 38 LYS H 1 38 LYS HA . . 3.130 2.880 2.787 2.948 . 0 0 "[ . 1]" 1
190 2 38 LYS H 2 38 LYS HA . . 3.130 2.866 2.757 2.946 . 0 0 "[ . 1]" 1
191 1 38 LYS H 1 38 LYS QB . . 3.310 2.541 2.183 3.284 . 0 0 "[ . 1]" 1
192 2 38 LYS H 2 38 LYS QB . . 3.310 2.759 2.182 3.275 . 0 0 "[ . 1]" 1
193 1 27 VAL H 1 27 VAL HB . . 3.110 2.683 2.666 2.698 . 0 0 "[ . 1]" 1
194 2 27 VAL H 2 27 VAL HB . . 3.110 2.686 2.664 2.701 . 0 0 "[ . 1]" 1
195 1 24 LEU HA 1 27 VAL H . . 4.270 3.238 3.202 3.261 . 0 0 "[ . 1]" 1
196 2 24 LEU HA 2 27 VAL H . . 4.270 3.239 3.196 3.267 . 0 0 "[ . 1]" 1
197 1 27 VAL H 1 27 VAL MG1 . . 3.950 3.760 3.755 3.765 . 0 0 "[ . 1]" 1
198 2 27 VAL H 2 27 VAL MG1 . . 3.950 3.759 3.756 3.766 . 0 0 "[ . 1]" 1
199 1 26 VAL HB 1 27 VAL H . . 3.660 2.639 2.593 2.681 . 0 0 "[ . 1]" 1
200 2 26 VAL HB 2 27 VAL H . . 3.660 2.629 2.595 2.679 . 0 0 "[ . 1]" 1
201 1 27 VAL H 1 27 VAL MG2 . . 3.310 2.021 1.978 2.044 . 0 0 "[ . 1]" 1
202 2 27 VAL H 2 27 VAL MG2 . . 3.310 2.014 1.973 2.070 . 0 0 "[ . 1]" 1
203 1 5 ALA HA 1 6 SER H . . 3.390 2.906 2.840 2.983 . 0 0 "[ . 1]" 1
204 2 5 ALA HA 2 6 SER H . . 3.390 2.856 2.793 3.015 . 0 0 "[ . 1]" 1
205 1 10 SER H 1 11 ILE H . . 2.400 2.494 2.474 2.527 0.127 2 0 "[ . 1]" 1
206 2 10 SER H 2 11 ILE H . . 2.400 2.500 2.481 2.530 0.130 10 0 "[ . 1]" 1
207 1 25 GLY H 1 26 VAL H . . 3.120 2.912 2.898 2.923 . 0 0 "[ . 1]" 1
208 2 25 GLY H 2 26 VAL H . . 3.120 2.914 2.894 2.928 . 0 0 "[ . 1]" 1
209 1 42 TYR H 1 43 THR H . . 3.540 2.492 2.006 2.812 . 0 0 "[ . 1]" 1
210 2 42 TYR H 2 43 THR H . . 3.540 2.438 2.015 2.772 . 0 0 "[ . 1]" 1
211 1 42 TYR H 1 42 TYR HB2 . . 3.040 2.415 2.216 2.631 . 0 0 "[ . 1]" 1
212 2 42 TYR H 2 42 TYR HB2 . . 3.040 2.264 2.175 2.347 . 0 0 "[ . 1]" 1
213 1 9 THR H 1 10 SER H . . 3.210 2.743 2.720 2.768 . 0 0 "[ . 1]" 1
214 2 9 THR H 2 10 SER H . . 3.210 2.748 2.725 2.773 . 0 0 "[ . 1]" 1
215 1 45 ARG HA 1 46 ARG H . . 3.820 3.515 3.487 3.533 . 0 0 "[ . 1]" 1
216 2 45 ARG HA 2 46 ARG H . . 3.820 3.517 3.488 3.535 . 0 0 "[ . 1]" 1
217 1 45 ARG H 1 46 ARG H . . 3.230 2.780 2.747 2.811 . 0 0 "[ . 1]" 1
218 2 45 ARG H 2 46 ARG H . . 3.230 2.778 2.751 2.809 . 0 0 "[ . 1]" 1
219 1 46 ARG H 1 46 ARG HB3 . . 2.740 2.378 2.340 2.465 . 0 0 "[ . 1]" 1
220 2 46 ARG H 2 46 ARG HB3 . . 2.740 2.378 2.341 2.466 . 0 0 "[ . 1]" 1
221 1 46 ARG H 1 47 LEU H . . 3.060 2.385 2.357 2.467 . 0 0 "[ . 1]" 1
222 2 46 ARG H 2 47 LEU H . . 3.060 2.385 2.356 2.464 . 0 0 "[ . 1]" 1
223 1 29 GLY H 1 30 ILE H . . 3.530 2.749 2.696 2.797 . 0 0 "[ . 1]" 1
224 2 29 GLY H 2 30 ILE H . . 3.530 2.731 2.670 2.790 . 0 0 "[ . 1]" 1
225 1 28 PHE HB2 1 29 GLY H . . 3.890 2.619 2.568 2.677 . 0 0 "[ . 1]" 1
226 2 28 PHE HB2 2 29 GLY H . . 3.890 2.624 2.582 2.703 . 0 0 "[ . 1]" 1
227 1 28 PHE HA 1 29 GLY H . . 4.420 3.564 3.556 3.571 . 0 0 "[ . 1]" 1
228 2 28 PHE HA 2 29 GLY H . . 4.420 3.564 3.556 3.571 . 0 0 "[ . 1]" 1
229 1 28 PHE HB3 1 29 GLY H . . 3.800 3.091 2.926 3.221 . 0 0 "[ . 1]" 1
230 2 28 PHE HB3 2 29 GLY H . . 3.800 3.093 2.926 3.208 . 0 0 "[ . 1]" 1
231 1 44 MET QB 1 45 ARG H . . 3.450 2.529 2.297 2.772 . 0 0 "[ . 1]" 1
232 2 44 MET QB 2 45 ARG H . . 3.450 2.530 2.304 2.757 . 0 0 "[ . 1]" 1
233 1 45 ARG H 1 45 ARG HB2 . . 3.040 2.663 2.654 2.674 . 0 0 "[ . 1]" 1
234 2 45 ARG H 2 45 ARG HB2 . . 3.040 2.663 2.655 2.669 . 0 0 "[ . 1]" 1
235 1 44 MET HA 1 45 ARG H . . 3.580 3.543 3.495 3.564 . 0 0 "[ . 1]" 1
236 2 44 MET HA 2 45 ARG H . . 3.580 3.543 3.499 3.566 . 0 0 "[ . 1]" 1
237 1 44 MET H 1 45 ARG H . . 3.500 2.709 2.438 2.912 . 0 0 "[ . 1]" 1
238 2 44 MET H 2 45 ARG H . . 3.500 2.721 2.364 2.909 . 0 0 "[ . 1]" 1
239 1 45 ARG H 1 45 ARG HG3 . . 3.280 3.303 3.297 3.307 0.027 2 0 "[ . 1]" 1
240 2 45 ARG H 2 45 ARG HG3 . . 3.280 3.303 3.297 3.310 0.030 9 0 "[ . 1]" 1
241 1 43 THR HB 1 44 MET H . . 4.140 2.292 1.972 2.563 . 0 0 "[ . 1]" 1
242 2 43 THR HB 2 44 MET H . . 4.140 2.284 2.053 2.692 . 0 0 "[ . 1]" 1
243 1 44 MET HA 1 47 LEU H . . 3.560 3.100 2.975 3.183 . 0 0 "[ . 1]" 1
244 2 44 MET HA 2 47 LEU H . . 3.560 3.105 2.984 3.165 . 0 0 "[ . 1]" 1
245 1 12 ILE HA 1 13 SER H . . 4.030 3.550 3.539 3.570 . 0 0 "[ . 1]" 1
246 2 12 ILE HA 2 13 SER H . . 4.030 3.548 3.534 3.571 . 0 0 "[ . 1]" 1
247 1 12 ILE MG 1 13 SER H . . 3.840 3.487 3.252 3.583 . 0 0 "[ . 1]" 1
248 2 12 ILE MG 2 13 SER H . . 3.840 3.505 3.238 3.612 . 0 0 "[ . 1]" 1
249 1 12 ILE H 1 13 SER H . . 3.590 2.757 2.682 2.877 . 0 0 "[ . 1]" 1
250 2 12 ILE H 2 13 SER H . . 3.590 2.753 2.683 2.877 . 0 0 "[ . 1]" 1
251 1 12 ILE HB 1 13 SER H . . 3.650 2.464 2.199 2.583 . 0 0 "[ . 1]" 1
252 2 12 ILE HB 2 13 SER H . . 3.650 2.484 2.179 2.612 . 0 0 "[ . 1]" 1
253 1 52 GLU H 1 53 LEU H . . 3.310 2.715 2.646 2.753 . 0 0 "[ . 1]" 1
254 2 52 GLU H 2 53 LEU H . . 3.310 2.713 2.622 2.757 . 0 0 "[ . 1]" 1
255 1 26 VAL H 1 26 VAL MG2 . . 2.990 2.229 2.125 2.397 . 0 0 "[ . 1]" 1
256 2 26 VAL H 2 26 VAL MG2 . . 2.990 2.234 2.146 2.384 . 0 0 "[ . 1]" 1
257 1 26 VAL H 1 26 VAL HB . . 3.310 2.500 2.485 2.511 . 0 0 "[ . 1]" 1
258 2 26 VAL H 2 26 VAL HB . . 3.310 2.497 2.486 2.512 . 0 0 "[ . 1]" 1
259 1 26 VAL H 1 26 VAL MG1 . . 3.750 3.766 3.764 3.770 0.020 4 0 "[ . 1]" 1
260 2 26 VAL H 2 26 VAL MG1 . . 3.750 3.765 3.764 3.767 0.017 10 0 "[ . 1]" 1
261 1 23 VAL HA 1 26 VAL H . . 3.920 3.761 3.720 3.804 . 0 0 "[ . 1]" 1
262 2 23 VAL HA 2 26 VAL H . . 3.920 3.774 3.727 3.847 . 0 0 "[ . 1]" 1
263 1 16 VAL HA 1 19 LEU H . . 3.720 3.450 3.359 3.633 . 0 0 "[ . 1]" 1
264 2 16 VAL HA 2 19 LEU H . . 3.720 3.451 3.350 3.636 . 0 0 "[ . 1]" 1
265 1 19 LEU H 1 19 LEU HB2 . . 2.860 2.329 2.185 2.415 . 0 0 "[ . 1]" 1
266 2 19 LEU H 2 19 LEU HB2 . . 2.860 2.334 2.186 2.415 . 0 0 "[ . 1]" 1
267 1 18 ILE HA 1 19 LEU H . . 3.690 3.518 3.505 3.553 . 0 0 "[ . 1]" 1
268 2 18 ILE HA 2 19 LEU H . . 3.690 3.518 3.505 3.551 . 0 0 "[ . 1]" 1
269 1 27 VAL HB 1 28 PHE H . . 3.380 2.585 2.521 2.661 . 0 0 "[ . 1]" 1
270 2 27 VAL HB 2 28 PHE H . . 3.380 2.580 2.508 2.649 . 0 0 "[ . 1]" 1
271 1 25 GLY QA 1 28 PHE H . . 3.890 3.601 3.556 3.633 . 0 0 "[ . 1]" 1
272 2 25 GLY QA 2 28 PHE H . . 3.890 3.610 3.545 3.648 . 0 0 "[ . 1]" 1
273 1 24 LEU HA 1 28 PHE H . . 3.980 3.919 3.825 3.995 0.015 3 0 "[ . 1]" 1
274 2 24 LEU HA 2 28 PHE H . . 3.980 3.912 3.832 3.995 0.015 9 0 "[ . 1]" 1
275 1 27 VAL MG1 1 28 PHE H . . 3.680 3.672 3.611 3.694 0.014 9 0 "[ . 1]" 1
276 2 27 VAL MG1 2 28 PHE H . . 3.680 3.669 3.606 3.693 0.013 9 0 "[ . 1]" 1
277 1 27 VAL H 1 28 PHE H . . 3.370 2.630 2.593 2.669 . 0 0 "[ . 1]" 1
278 2 27 VAL H 2 28 PHE H . . 3.370 2.638 2.601 2.666 . 0 0 "[ . 1]" 1
279 1 27 VAL MG2 1 28 PHE H . . 3.800 3.670 3.627 3.714 . 0 0 "[ . 1]" 1
280 2 27 VAL MG2 2 28 PHE H . . 3.800 3.668 3.624 3.703 . 0 0 "[ . 1]" 1
281 1 28 PHE H 1 29 GLY H . . 3.300 2.754 2.708 2.800 . 0 0 "[ . 1]" 1
282 2 28 PHE H 2 29 GLY H . . 3.300 2.755 2.712 2.822 . 0 0 "[ . 1]" 1
283 1 27 VAL HA 1 28 PHE H . . 4.060 3.537 3.527 3.546 . 0 0 "[ . 1]" 1
284 2 27 VAL HA 2 28 PHE H . . 4.060 3.538 3.529 3.548 . 0 0 "[ . 1]" 1
285 1 56 PRO HA 1 57 LEU H . . 3.320 2.332 2.156 2.423 . 0 0 "[ . 1]" 1
286 2 56 PRO HA 2 57 LEU H . . 3.320 2.314 2.156 2.425 . 0 0 "[ . 1]" 1
287 1 12 ILE HA 1 16 VAL H . . 3.940 3.950 3.852 3.972 0.032 7 0 "[ . 1]" 1
288 2 12 ILE HA 2 16 VAL H . . 3.940 3.951 3.865 3.969 0.029 6 0 "[ . 1]" 1
289 1 16 VAL H 1 16 VAL HB . . 3.130 2.680 2.626 2.853 . 0 0 "[ . 1]" 1
290 2 16 VAL H 2 16 VAL HB . . 3.130 2.679 2.627 2.838 . 0 0 "[ . 1]" 1
291 1 16 VAL H 1 16 VAL MG2 . . 3.170 1.879 1.838 1.905 . 0 0 "[ . 1]" 1
292 2 16 VAL H 2 16 VAL MG2 . . 3.170 1.883 1.833 1.907 . 0 0 "[ . 1]" 1
293 1 13 SER HA 1 16 VAL H . . 4.300 3.975 3.875 4.162 . 0 0 "[ . 1]" 1
294 2 13 SER HA 2 16 VAL H . . 4.300 3.974 3.903 4.119 . 0 0 "[ . 1]" 1
295 1 35 ARG H 1 35 ARG HB2 . . 3.130 2.325 2.225 2.434 . 0 0 "[ . 1]" 1
296 2 35 ARG H 2 35 ARG HB2 . . 3.130 2.336 2.238 2.467 . 0 0 "[ . 1]" 1
297 1 32 ILE MG 1 35 ARG H . . 4.170 4.205 4.199 4.222 0.052 1 0 "[ . 1]" 1
298 2 32 ILE MG 2 35 ARG H . . 4.170 4.207 4.198 4.228 0.058 5 0 "[ . 1]" 1
299 1 34 ARG H 1 35 ARG H . . 3.160 2.472 2.379 2.561 . 0 0 "[ . 1]" 1
300 2 34 ARG H 2 35 ARG H . . 3.160 2.460 2.360 2.563 . 0 0 "[ . 1]" 1
301 1 35 ARG H 1 35 ARG HD3 . . 4.010 3.562 2.943 3.821 . 0 0 "[ . 1]" 1
302 2 35 ARG H 2 35 ARG HD3 . . 4.010 3.514 2.970 3.875 . 0 0 "[ . 1]" 1
303 1 18 ILE H 1 18 ILE HB . . 3.000 2.635 2.615 2.651 . 0 0 "[ . 1]" 1
304 2 18 ILE H 2 18 ILE HB . . 3.000 2.637 2.614 2.653 . 0 0 "[ . 1]" 1
305 1 18 ILE H 1 18 ILE HG12 . . 3.490 3.180 3.136 3.254 . 0 0 "[ . 1]" 1
306 2 18 ILE H 2 18 ILE HG12 . . 3.490 3.175 3.131 3.258 . 0 0 "[ . 1]" 1
307 1 14 ALA HA 1 18 ILE H . . 4.350 4.353 4.329 4.372 0.022 1 0 "[ . 1]" 1
308 2 14 ALA HA 2 18 ILE H . . 4.350 4.355 4.293 4.379 0.029 1 0 "[ . 1]" 1
309 1 18 ILE H 1 18 ILE HA . . 3.040 2.819 2.800 2.835 . 0 0 "[ . 1]" 1
310 2 18 ILE H 2 18 ILE HA . . 3.040 2.818 2.799 2.835 . 0 0 "[ . 1]" 1
311 1 50 GLU QG 1 51 THR H . . 3.910 3.911 3.901 3.917 0.007 1 0 "[ . 1]" 1
312 2 50 GLU QG 2 51 THR H . . 3.910 3.913 3.909 3.919 0.009 1 0 "[ . 1]" 1
313 1 14 ALA MB 1 15 VAL H . . 3.320 2.504 2.444 2.528 . 0 0 "[ . 1]" 1
314 2 14 ALA MB 2 15 VAL H . . 3.320 2.511 2.464 2.537 . 0 0 "[ . 1]" 1
315 1 12 ILE HA 1 15 VAL H . . 3.730 3.577 3.473 3.688 . 0 0 "[ . 1]" 1
316 2 12 ILE HA 2 15 VAL H . . 3.730 3.582 3.457 3.683 . 0 0 "[ . 1]" 1
317 1 14 ALA HA 1 15 VAL H . . 3.700 3.544 3.540 3.551 . 0 0 "[ . 1]" 1
318 2 14 ALA HA 2 15 VAL H . . 3.700 3.542 3.539 3.548 . 0 0 "[ . 1]" 1
319 1 15 VAL H 1 15 VAL MG2 . . 3.030 2.250 2.183 2.367 . 0 0 "[ . 1]" 1
320 2 15 VAL H 2 15 VAL MG2 . . 3.030 2.260 2.168 2.359 . 0 0 "[ . 1]" 1
321 1 15 VAL H 1 16 VAL H . . 3.240 2.863 2.799 2.937 . 0 0 "[ . 1]" 1
322 2 15 VAL H 2 16 VAL H . . 3.240 2.867 2.815 2.923 . 0 0 "[ . 1]" 1
323 1 15 VAL H 1 15 VAL HB . . 3.150 2.496 2.461 2.524 . 0 0 "[ . 1]" 1
324 2 15 VAL H 2 15 VAL HB . . 3.150 2.492 2.455 2.533 . 0 0 "[ . 1]" 1
325 1 9 THR MG 1 12 ILE MD . . 3.210 2.943 2.851 3.015 . 0 0 "[ . 1]" 1
326 2 9 THR MG 2 12 ILE MD . . 3.210 2.927 2.830 3.013 . 0 0 "[ . 1]" 1
327 1 12 ILE MD 1 12 ILE HG13 . . 2.560 2.077 2.073 2.079 . 0 0 "[ . 1]" 1
328 2 12 ILE MD 2 12 ILE HG13 . . 2.560 2.077 2.073 2.079 . 0 0 "[ . 1]" 1
329 1 12 ILE HB 1 12 ILE MD . . 2.950 2.169 2.128 2.227 . 0 0 "[ . 1]" 1
330 2 12 ILE HB 2 12 ILE MD . . 2.950 2.161 2.120 2.235 . 0 0 "[ . 1]" 1
331 1 19 LEU HB3 1 19 LEU MD1 . . 3.110 2.427 2.409 2.455 . 0 0 "[ . 1]" 1
332 2 19 LEU HB3 2 19 LEU MD1 . . 3.110 2.431 2.420 2.457 . 0 0 "[ . 1]" 1
333 1 32 ILE MG 1 33 LYS HA . . 3.680 3.626 3.498 3.691 0.011 10 0 "[ . 1]" 1
334 2 32 ILE MG 2 33 LYS HA . . 3.680 3.594 3.484 3.693 0.013 4 0 "[ . 1]" 1
335 1 32 ILE MG 1 36 GLN QG . . 3.660 2.477 2.258 2.778 . 0 0 "[ . 1]" 1
336 2 32 ILE MG 2 36 GLN QG . . 3.660 2.503 2.171 2.773 . 0 0 "[ . 1]" 1
337 1 32 ILE MG 1 36 GLN QB . . 3.800 3.803 3.742 3.826 0.026 6 0 "[ . 1]" 1
338 2 32 ILE MG 2 36 GLN QB . . 3.800 3.797 3.712 3.831 0.031 8 0 "[ . 1]" 1
339 1 32 ILE MG 1 35 ARG HD3 . . 4.070 4.016 3.815 4.102 0.032 4 0 "[ . 1]" 1
340 2 32 ILE MG 2 35 ARG HD3 . . 4.070 4.039 3.945 4.103 0.033 4 0 "[ . 1]" 1
341 1 47 LEU HA 1 47 LEU MD2 . . 2.710 2.093 1.954 2.408 . 0 0 "[ . 1]" 1
342 2 47 LEU HA 2 47 LEU MD2 . . 2.710 2.094 1.953 2.406 . 0 0 "[ . 1]" 1
343 1 24 LEU HA 1 27 VAL HB . . 3.450 2.840 2.800 2.894 . 0 0 "[ . 1]" 1
344 2 24 LEU HA 2 27 VAL HB . . 3.450 2.840 2.776 2.892 . 0 0 "[ . 1]" 1
345 1 24 LEU MD2 1 27 VAL HB . . 3.020 3.121 3.115 3.127 0.107 3 0 "[ . 1]" 1
346 2 24 LEU MD2 2 27 VAL HB . . 3.020 3.122 3.110 3.133 0.113 3 0 "[ . 1]" 1
347 1 47 LEU MD1 1 50 GLU QG . . 4.000 3.459 2.144 4.004 0.004 1 0 "[ . 1]" 1
348 2 47 LEU MD1 2 50 GLU QG . . 4.000 3.464 2.145 4.004 0.004 1 0 "[ . 1]" 1
349 1 53 LEU HB2 1 54 VAL H . . 5.500 2.974 2.914 3.099 . 0 0 "[ . 1]" 1
350 2 53 LEU HB2 2 54 VAL H . . 5.500 2.970 2.920 3.065 . 0 0 "[ . 1]" 1
351 1 52 GLU QB 1 53 LEU MD2 . . 3.930 3.088 2.583 3.570 . 0 0 "[ . 1]" 1
352 2 52 GLU QB 2 53 LEU MD2 . . 3.930 3.081 2.562 3.569 . 0 0 "[ . 1]" 1
353 1 50 GLU HA 1 53 LEU MD2 . . 3.570 2.370 2.165 2.552 . 0 0 "[ . 1]" 1
354 2 50 GLU HA 2 53 LEU MD2 . . 3.570 2.367 2.197 2.539 . 0 0 "[ . 1]" 1
355 1 53 LEU HA 1 53 LEU MD2 . . 3.230 2.718 2.656 2.778 . 0 0 "[ . 1]" 1
356 2 53 LEU HA 2 53 LEU MD2 . . 3.230 2.720 2.658 2.783 . 0 0 "[ . 1]" 1
357 1 19 LEU HA 1 22 VAL HB . . 3.610 2.698 2.585 2.817 . 0 0 "[ . 1]" 1
358 2 19 LEU HA 2 22 VAL HB . . 3.610 2.695 2.592 2.808 . 0 0 "[ . 1]" 1
359 1 30 ILE MG 1 31 LEU HA . . 3.570 3.049 2.942 3.161 . 0 0 "[ . 1]" 1
360 2 30 ILE MG 2 31 LEU HA . . 3.570 3.033 2.927 3.122 . 0 0 "[ . 1]" 1
361 1 21 VAL MG1 1 24 LEU HB2 . . 4.260 4.046 3.935 4.122 . 0 0 "[ . 1]" 1
362 2 21 VAL MG1 2 24 LEU HB2 . . 4.260 4.067 3.941 4.183 . 0 0 "[ . 1]" 1
363 1 9 THR HA 1 12 ILE HB . . 3.600 2.903 2.783 2.977 . 0 0 "[ . 1]" 1
364 2 9 THR HA 2 12 ILE HB . . 3.600 2.902 2.789 2.980 . 0 0 "[ . 1]" 1
365 1 12 ILE H 1 12 ILE HB . . 3.610 2.641 2.591 2.661 . 0 0 "[ . 1]" 1
366 2 12 ILE H 2 12 ILE HB . . 3.610 2.643 2.590 2.665 . 0 0 "[ . 1]" 1
367 1 55 GLU H 1 55 GLU HG3 . . 4.760 4.148 3.533 4.744 . 0 0 "[ . 1]" 1
368 2 55 GLU H 2 55 GLU HG3 . . 4.760 4.125 2.748 4.662 . 0 0 "[ . 1]" 1
369 1 30 ILE HB 1 31 LEU H . . 4.750 2.415 2.228 2.555 . 0 0 "[ . 1]" 1
370 2 30 ILE HB 2 31 LEU H . . 4.750 2.422 2.235 2.567 . 0 0 "[ . 1]" 1
371 1 18 ILE MG 1 21 VAL HB . . 3.230 3.249 3.241 3.259 0.029 8 0 "[ . 1]" 1
372 2 18 ILE MG 2 21 VAL HB . . 3.230 3.253 3.244 3.262 0.032 10 0 "[ . 1]" 1
373 1 18 ILE HA 1 21 VAL HB . . 3.650 2.744 2.670 2.836 . 0 0 "[ . 1]" 1
374 2 18 ILE HA 2 21 VAL HB . . 3.650 2.754 2.664 2.843 . 0 0 "[ . 1]" 1
375 1 43 THR HA 1 43 THR MG . . 2.770 2.344 2.320 2.375 . 0 0 "[ . 1]" 1
376 2 43 THR HA 2 43 THR MG . . 2.770 2.343 2.301 2.376 . 0 0 "[ . 1]" 1
377 1 39 ILE HA 1 42 TYR H . . 5.500 5.312 4.001 5.508 0.008 1 0 "[ . 1]" 1
378 2 39 ILE HA 2 42 TYR H . . 5.500 5.274 4.481 5.527 0.027 9 0 "[ . 1]" 1
379 1 9 THR HA 1 9 THR MG . . 2.940 2.410 2.392 2.425 . 0 0 "[ . 1]" 1
380 2 9 THR HA 2 9 THR MG . . 2.940 2.413 2.402 2.438 . 0 0 "[ . 1]" 1
381 1 16 VAL MG1 1 20 LEU HG . . 3.100 3.112 3.066 3.138 0.038 8 0 "[ . 1]" 1
382 2 16 VAL MG1 2 20 LEU HG . . 3.100 3.113 3.065 3.133 0.033 8 0 "[ . 1]" 1
383 1 12 ILE HA 1 15 VAL HB . . 3.490 2.940 2.886 3.019 . 0 0 "[ . 1]" 1
384 2 12 ILE HA 2 15 VAL HB . . 3.490 2.920 2.873 2.980 . 0 0 "[ . 1]" 1
385 1 39 ILE HB 1 39 ILE MD . . 2.830 2.208 1.993 2.368 . 0 0 "[ . 1]" 1
386 2 39 ILE HB 2 39 ILE MD . . 2.830 2.368 2.342 2.416 . 0 0 "[ . 1]" 1
387 1 24 LEU HB3 1 24 LEU MD1 . . 3.080 2.228 2.187 2.283 . 0 0 "[ . 1]" 1
388 2 24 LEU HB3 2 24 LEU MD1 . . 3.080 2.226 2.184 2.287 . 0 0 "[ . 1]" 1
389 1 55 GLU HA 1 56 PRO HD2 . . 3.670 2.395 2.063 2.536 . 0 0 "[ . 1]" 1
390 2 55 GLU HA 2 56 PRO HD2 . . 3.670 2.283 2.124 2.535 . 0 0 "[ . 1]" 1
391 1 49 GLN HA 1 49 GLN HG2 . . 3.690 2.596 2.334 3.242 . 0 0 "[ . 1]" 1
392 2 49 GLN HA 2 49 GLN HG2 . . 3.690 2.595 2.334 3.246 . 0 0 "[ . 1]" 1
393 1 25 GLY QA 1 28 PHE HB2 . . 4.530 2.799 2.754 2.870 . 0 0 "[ . 1]" 1
394 2 25 GLY QA 2 28 PHE HB2 . . 4.530 2.802 2.749 2.852 . 0 0 "[ . 1]" 1
395 1 7 PRO HA 1 10 SER HB2 . . 3.850 2.836 2.731 2.922 . 0 0 "[ . 1]" 1
396 2 7 PRO HA 2 10 SER HB2 . . 3.850 2.855 2.783 2.935 . 0 0 "[ . 1]" 1
397 1 26 VAL HA 1 26 VAL MG2 . . 2.650 2.381 2.276 2.430 . 0 0 "[ . 1]" 1
398 2 26 VAL HA 2 26 VAL MG2 . . 2.650 2.379 2.277 2.429 . 0 0 "[ . 1]" 1
399 1 48 LEU QD 1 51 THR MG . . 3.080 2.844 2.581 3.028 . 0 0 "[ . 1]" 1
400 2 48 LEU MD1 2 51 THR MG . . 3.080 2.894 2.576 3.081 0.001 10 0 "[ . 1]" 1
401 1 51 THR MG 1 54 VAL MG2 . . 3.210 3.211 3.210 3.214 0.004 2 0 "[ . 1]" 1
402 2 51 THR MG 2 54 VAL MG2 . . 3.210 3.212 3.211 3.214 0.004 5 0 "[ . 1]" 1
403 1 51 THR MG 1 52 GLU H . . 4.600 4.047 3.982 4.083 . 0 0 "[ . 1]" 1
404 2 51 THR MG 2 52 GLU H . . 4.600 4.045 3.980 4.080 . 0 0 "[ . 1]" 1
405 1 33 LYS QE 1 36 GLN QG . . 3.950 3.819 3.301 3.959 0.009 5 0 "[ . 1]" 1
406 2 33 LYS QE 2 36 GLN QG . . 3.950 3.822 3.308 3.962 0.012 8 0 "[ . 1]" 1
407 1 36 GLN HA 1 36 GLN QG . . 2.940 2.420 2.104 2.710 . 0 0 "[ . 1]" 1
408 2 36 GLN HA 2 36 GLN QG . . 2.940 2.355 2.069 2.612 . 0 0 "[ . 1]" 1
409 1 36 GLN QB 1 36 GLN QG . . 2.400 2.014 1.986 2.043 . 0 0 "[ . 1]" 1
410 2 36 GLN QB 2 36 GLN QG . . 2.400 2.019 1.980 2.063 . 0 0 "[ . 1]" 1
411 1 23 VAL H 1 23 VAL HB . . 4.160 3.615 3.609 3.621 . 0 0 "[ . 1]" 1
412 2 23 VAL H 2 23 VAL HB . . 4.160 3.615 3.609 3.622 . 0 0 "[ . 1]" 1
413 1 23 VAL HB 1 24 LEU H . . 4.160 3.466 3.353 3.581 . 0 0 "[ . 1]" 1
414 2 23 VAL HB 2 24 LEU H . . 4.160 3.465 3.365 3.596 . 0 0 "[ . 1]" 1
415 1 11 ILE HA 1 14 ALA MB . . 3.040 2.497 2.428 2.570 . 0 0 "[ . 1]" 1
416 2 11 ILE HA 2 14 ALA MB . . 3.040 2.510 2.442 2.589 . 0 0 "[ . 1]" 1
417 1 11 ILE MD 1 14 ALA MB . . 3.310 3.243 3.122 3.290 . 0 0 "[ . 1]" 1
418 2 11 ILE MD 2 14 ALA MB . . 3.310 3.243 3.117 3.292 . 0 0 "[ . 1]" 1
419 1 14 ALA HA 1 14 ALA MB . . 2.520 2.128 2.127 2.128 . 0 0 "[ . 1]" 1
420 2 14 ALA HA 2 14 ALA MB . . 2.520 2.127 2.127 2.128 . 0 0 "[ . 1]" 1
421 1 14 ALA MB 1 15 VAL MG2 . . 3.330 3.086 3.066 3.128 . 0 0 "[ . 1]" 1
422 2 14 ALA MB 2 15 VAL MG2 . . 3.330 3.100 3.052 3.135 . 0 0 "[ . 1]" 1
423 1 11 ILE MG 1 14 ALA MB . . 3.320 3.349 3.341 3.357 0.037 1 0 "[ . 1]" 1
424 2 11 ILE MG 2 14 ALA MB . . 3.320 3.351 3.342 3.360 0.040 6 0 "[ . 1]" 1
425 1 31 LEU HB3 1 31 LEU MD1 . . 3.220 2.330 2.256 2.397 . 0 0 "[ . 1]" 1
426 2 31 LEU HB3 2 31 LEU MD1 . . 3.220 2.346 2.255 2.412 . 0 0 "[ . 1]" 1
427 1 28 PHE HA 1 31 LEU MD1 . . 4.020 3.521 3.205 3.995 . 0 0 "[ . 1]" 1
428 2 28 PHE HA 2 31 LEU MD1 . . 4.020 3.549 3.207 4.019 . 0 0 "[ . 1]" 1
429 1 9 THR HA 1 12 ILE MD . . 3.660 2.049 1.934 2.156 . 0 0 "[ . 1]" 1
430 2 9 THR HA 2 12 ILE MD . . 3.660 2.009 1.911 2.141 . 0 0 "[ . 1]" 1
431 1 18 ILE HA 1 18 ILE MG . . 3.040 2.247 2.214 2.274 . 0 0 "[ . 1]" 1
432 2 18 ILE HA 2 18 ILE MG . . 3.040 2.247 2.214 2.275 . 0 0 "[ . 1]" 1
433 1 15 VAL HA 1 18 ILE MD . . 3.540 3.418 3.276 3.532 . 0 0 "[ . 1]" 1
434 2 15 VAL HA 2 18 ILE MD . . 3.540 3.416 3.294 3.527 . 0 0 "[ . 1]" 1
435 1 53 LEU HB3 1 54 VAL H . . 5.110 3.661 3.614 3.780 . 0 0 "[ . 1]" 1
436 2 53 LEU HB3 2 54 VAL H . . 5.110 3.658 3.608 3.761 . 0 0 "[ . 1]" 1
437 1 12 ILE HB 1 12 ILE MG . . 2.410 2.102 2.081 2.127 . 0 0 "[ . 1]" 1
438 2 12 ILE HB 2 12 ILE MG . . 2.410 2.102 2.082 2.128 . 0 0 "[ . 1]" 1
439 1 12 ILE HG12 1 12 ILE MG . . 2.860 2.215 2.096 2.283 . 0 0 "[ . 1]" 1
440 2 12 ILE HG12 2 12 ILE MG . . 2.860 2.208 2.078 2.287 . 0 0 "[ . 1]" 1
441 1 12 ILE HA 1 12 ILE MG . . 2.810 2.269 2.231 2.384 . 0 0 "[ . 1]" 1
442 2 12 ILE HA 2 12 ILE MG . . 2.810 2.268 2.228 2.379 . 0 0 "[ . 1]" 1
443 1 15 VAL HA 1 18 ILE HB . . 3.950 3.491 3.321 3.666 . 0 0 "[ . 1]" 1
444 2 15 VAL HA 2 18 ILE HB . . 3.950 3.493 3.355 3.606 . 0 0 "[ . 1]" 1
445 1 18 ILE HB 1 19 LEU H . . 4.440 2.710 2.470 2.790 . 0 0 "[ . 1]" 1
446 2 18 ILE HB 2 19 LEU H . . 4.440 2.708 2.479 2.785 . 0 0 "[ . 1]" 1
447 1 16 VAL HA 1 19 LEU HB2 . . 3.560 2.247 2.104 2.438 . 0 0 "[ . 1]" 1
448 2 16 VAL HA 2 19 LEU HB2 . . 3.560 2.251 2.119 2.427 . 0 0 "[ . 1]" 1
449 1 48 LEU HA 1 48 LEU QD . . 2.710 1.920 1.864 2.027 . 0 0 "[ . 1]" 1
450 2 48 LEU HA 2 48 LEU MD1 . . 2.710 2.042 1.958 2.226 . 0 0 "[ . 1]" 1
451 2 48 LEU MD1 2 48 LEU HG . . 2.560 2.111 2.090 2.126 . 0 0 "[ . 1]" 1
452 1 38 LYS HA 1 39 ILE H . . 5.500 2.563 2.199 3.517 . 0 0 "[ . 1]" 1
453 2 38 LYS HA 2 39 ILE H . . 5.500 2.516 2.168 3.549 . 0 0 "[ . 1]" 1
454 1 21 VAL HA 1 21 VAL MG2 . . 2.680 2.367 2.311 2.447 . 0 0 "[ . 1]" 1
455 2 21 VAL HA 2 21 VAL MG2 . . 2.680 2.367 2.308 2.444 . 0 0 "[ . 1]" 1
456 1 16 VAL HA 1 16 VAL MG1 . . 3.400 2.277 2.148 2.327 . 0 0 "[ . 1]" 1
457 2 16 VAL HA 2 16 VAL MG1 . . 3.400 2.282 2.154 2.342 . 0 0 "[ . 1]" 1
458 1 43 THR HB 1 45 ARG H . . 5.500 4.799 4.556 4.978 . 0 0 "[ . 1]" 1
459 2 43 THR HB 2 45 ARG H . . 5.500 4.804 4.545 5.203 . 0 0 "[ . 1]" 1
460 1 13 SER HA 1 16 VAL HB . . 3.930 3.277 3.222 3.377 . 0 0 "[ . 1]" 1
461 2 13 SER HA 2 16 VAL HB . . 3.930 3.288 3.226 3.348 . 0 0 "[ . 1]" 1
462 1 44 MET H 1 44 MET HG3 . . 3.950 2.913 1.943 3.808 . 0 0 "[ . 1]" 1
463 2 44 MET H 2 44 MET HG3 . . 3.950 2.919 1.969 3.836 . 0 0 "[ . 1]" 1
464 1 24 LEU HA 1 27 VAL MG1 . . 4.800 4.181 4.143 4.222 . 0 0 "[ . 1]" 1
465 2 24 LEU HA 2 27 VAL MG1 . . 4.800 4.183 4.143 4.226 . 0 0 "[ . 1]" 1
466 1 27 VAL MG1 1 30 ILE HG13 . . 5.370 5.318 4.814 5.379 0.009 7 0 "[ . 1]" 1
467 2 27 VAL MG1 2 30 ILE HG13 . . 5.370 5.284 4.908 5.380 0.010 6 0 "[ . 1]" 1
468 1 20 LEU H 1 20 LEU MD1 . . 3.500 2.720 2.641 2.793 . 0 0 "[ . 1]" 1
469 2 20 LEU H 2 20 LEU MD1 . . 3.500 2.720 2.646 2.796 . 0 0 "[ . 1]" 1
470 1 15 VAL HB 1 15 VAL MG1 . . 2.610 2.093 2.084 2.117 . 0 0 "[ . 1]" 1
471 2 15 VAL HB 2 15 VAL MG1 . . 2.610 2.094 2.084 2.118 . 0 0 "[ . 1]" 1
472 1 1 ALA H1 1 5 ALA MB . . 5.500 5.520 5.513 5.529 0.029 2 0 "[ . 1]" 1
473 2 1 ALA H1 2 5 ALA MB . . 5.500 5.527 5.517 5.542 0.042 1 0 "[ . 1]" 1
474 1 21 VAL HA 1 24 LEU HB2 . . 3.670 2.996 2.946 3.042 . 0 0 "[ . 1]" 1
475 2 21 VAL HA 2 24 LEU HB2 . . 3.670 3.013 2.977 3.099 . 0 0 "[ . 1]" 1
476 1 56 PRO HB2 1 57 LEU H . . 5.090 2.833 2.556 3.512 . 0 0 "[ . 1]" 1
477 2 56 PRO HB2 2 57 LEU H . . 5.090 2.925 2.556 3.515 . 0 0 "[ . 1]" 1
478 1 24 LEU HA 1 24 LEU MD2 . . 2.930 1.749 1.713 1.807 . 0 0 "[ . 1]" 1
479 2 24 LEU HA 2 24 LEU MD2 . . 2.930 1.753 1.715 1.818 . 0 0 "[ . 1]" 1
480 1 24 LEU HB3 1 24 LEU MD2 . . 3.180 2.464 2.453 2.477 . 0 0 "[ . 1]" 1
481 2 24 LEU HB3 2 24 LEU MD2 . . 3.180 2.464 2.450 2.475 . 0 0 "[ . 1]" 1
482 1 24 LEU H 1 24 LEU MD2 . . 3.450 3.569 3.540 3.584 0.134 8 0 "[ . 1]" 1
483 2 24 LEU H 2 24 LEU MD2 . . 3.450 3.570 3.543 3.590 0.140 5 0 "[ . 1]" 1
484 1 23 VAL HA 1 26 VAL HB . . 3.810 3.284 3.105 3.385 . 0 0 "[ . 1]" 1
485 2 23 VAL HA 2 26 VAL HB . . 3.810 3.288 3.121 3.391 . 0 0 "[ . 1]" 1
486 1 25 GLY QA 1 28 PHE HB3 . . 4.120 4.223 4.207 4.241 0.121 3 0 "[ . 1]" 1
487 2 25 GLY QA 2 28 PHE HB3 . . 4.120 4.222 4.210 4.239 0.119 3 0 "[ . 1]" 1
488 1 11 ILE HA 1 11 ILE MD . . 3.940 2.012 1.979 2.037 . 0 0 "[ . 1]" 1
489 2 11 ILE HA 2 11 ILE MD . . 3.940 2.018 1.980 2.041 . 0 0 "[ . 1]" 1
490 1 11 ILE MD 1 11 ILE HG13 . . 2.600 2.087 2.073 2.118 . 0 0 "[ . 1]" 1
491 2 11 ILE MD 2 11 ILE HG13 . . 2.600 2.087 2.073 2.118 . 0 0 "[ . 1]" 1
492 1 10 SER HB2 1 11 ILE MD . . 3.840 3.822 3.788 3.837 . 0 0 "[ . 1]" 1
493 2 10 SER HB2 2 11 ILE MD . . 3.840 3.830 3.795 3.841 0.001 2 0 "[ . 1]" 1
494 1 6 SER HA 1 7 PRO QD . . 3.080 1.859 1.857 1.860 . 0 0 "[ . 1]" 1
495 2 6 SER HA 2 7 PRO QD . . 3.080 1.859 1.856 1.861 . 0 0 "[ . 1]" 1
496 1 49 GLN HA 1 50 GLU H . . 5.500 3.403 3.335 3.435 . 0 0 "[ . 1]" 1
497 2 49 GLN HA 2 50 GLU H . . 5.500 3.403 3.338 3.436 . 0 0 "[ . 1]" 1
498 1 53 LEU HB2 1 54 VAL MG1 . . 3.720 3.570 3.491 3.678 . 0 0 "[ . 1]" 1
499 2 53 LEU HB2 2 54 VAL MG1 . . 3.720 3.540 3.487 3.641 . 0 0 "[ . 1]" 1
500 1 54 VAL HA 1 54 VAL MG1 . . 2.920 2.241 2.163 2.290 . 0 0 "[ . 1]" 1
501 2 54 VAL HA 2 54 VAL MG1 . . 2.920 2.218 2.109 2.278 . 0 0 "[ . 1]" 1
502 1 53 LEU HB3 1 54 VAL MG1 . . 3.590 3.337 3.255 3.529 . 0 0 "[ . 1]" 1
503 2 53 LEU HB3 2 54 VAL MG1 . . 3.590 3.355 3.297 3.437 . 0 0 "[ . 1]" 1
504 1 31 LEU MD2 1 35 ARG HG3 . . 3.600 3.624 3.615 3.635 0.035 1 0 "[ . 1]" 1
505 2 31 LEU MD2 2 35 ARG HG3 . . 3.600 3.626 3.618 3.633 0.033 5 0 "[ . 1]" 1
506 1 53 LEU HA 1 53 LEU MD1 . . 2.640 2.052 1.954 2.119 . 0 0 "[ . 1]" 1
507 2 53 LEU HA 2 53 LEU MD1 . . 2.640 2.053 1.953 2.119 . 0 0 "[ . 1]" 1
508 1 19 LEU HA 1 22 VAL MG2 . . 3.290 2.711 2.271 2.916 . 0 0 "[ . 1]" 1
509 2 19 LEU HA 2 22 VAL MG2 . . 3.290 2.706 2.295 2.913 . 0 0 "[ . 1]" 1
510 1 22 VAL MG1 1 22 VAL MG2 . . 2.400 2.032 1.980 2.068 . 0 0 "[ . 1]" 1
511 2 22 VAL MG1 2 22 VAL MG2 . . 2.400 2.031 1.979 2.068 . 0 0 "[ . 1]" 1
512 1 22 VAL HA 1 22 VAL MG2 . . 2.710 2.291 2.225 2.388 . 0 0 "[ . 1]" 1
513 2 22 VAL HA 2 22 VAL MG2 . . 2.710 2.294 2.236 2.393 . 0 0 "[ . 1]" 1
514 1 18 ILE HG12 1 19 LEU H . . 4.930 4.930 4.900 4.942 0.012 6 0 "[ . 1]" 1
515 2 18 ILE HG12 2 19 LEU H . . 4.930 4.929 4.894 4.938 0.008 7 0 "[ . 1]" 1
516 1 2 GLU QG 1 4 ARG QG . . 4.220 4.105 3.695 4.230 0.010 1 0 "[ . 1]" 1
517 2 2 GLU QG 2 4 ARG QG . . 4.220 3.608 2.316 4.238 0.018 1 0 "[ . 1]" 1
518 1 18 ILE HA 1 18 ILE HG12 . . 3.420 2.601 2.569 2.629 . 0 0 "[ . 1]" 1
519 2 18 ILE HA 2 18 ILE HG12 . . 3.420 2.601 2.567 2.628 . 0 0 "[ . 1]" 1
520 1 39 ILE HG13 1 39 ILE MG . . 3.440 3.068 2.810 3.204 . 0 0 "[ . 1]" 1
521 2 39 ILE HG13 2 39 ILE MG . . 3.440 3.193 3.184 3.203 . 0 0 "[ . 1]" 1
522 1 49 GLN HG3 1 50 GLU H . . 5.420 4.793 4.480 5.143 . 0 0 "[ . 1]" 1
523 2 49 GLN HG3 2 50 GLU H . . 5.420 4.794 4.494 5.140 . 0 0 "[ . 1]" 1
524 1 46 ARG QD 1 49 GLN HG3 . . 4.300 3.013 2.459 3.804 . 0 0 "[ . 1]" 1
525 2 46 ARG QD 2 49 GLN HG3 . . 4.300 2.990 2.459 3.753 . 0 0 "[ . 1]" 1
526 1 13 SER HA 1 16 VAL MG2 . . 3.680 3.267 2.631 3.686 0.006 5 0 "[ . 1]" 1
527 2 13 SER HA 2 16 VAL MG2 . . 3.680 3.266 2.654 3.606 . 0 0 "[ . 1]" 1
528 1 16 VAL HA 1 16 VAL MG2 . . 2.740 2.450 2.417 2.497 . 0 0 "[ . 1]" 1
529 2 16 VAL HA 2 16 VAL MG2 . . 2.740 2.449 2.417 2.487 . 0 0 "[ . 1]" 1
530 1 16 VAL MG1 1 16 VAL MG2 . . 2.400 2.046 1.876 2.095 . 0 0 "[ . 1]" 1
531 2 16 VAL MG1 2 16 VAL MG2 . . 2.400 2.047 1.876 2.096 . 0 0 "[ . 1]" 1
532 1 20 LEU HA 1 20 LEU MD2 . . 2.870 2.833 2.754 2.931 0.061 10 0 "[ . 1]" 1
533 2 20 LEU HA 2 20 LEU MD2 . . 2.870 2.832 2.747 2.934 0.064 10 0 "[ . 1]" 1
534 1 20 LEU HB3 1 20 LEU MD2 . . 2.890 2.113 2.083 2.141 . 0 0 "[ . 1]" 1
535 2 20 LEU HB3 2 20 LEU MD2 . . 2.890 2.114 2.088 2.142 . 0 0 "[ . 1]" 1
536 1 53 LEU HB2 1 54 VAL MG2 . . 3.360 3.364 3.362 3.368 0.008 2 0 "[ . 1]" 1
537 2 53 LEU HB2 2 54 VAL MG2 . . 3.360 3.363 3.361 3.364 0.004 2 0 "[ . 1]" 1
538 1 51 THR HB 1 54 VAL MG2 . . 3.730 3.289 3.132 3.363 . 0 0 "[ . 1]" 1
539 2 51 THR HB 2 54 VAL MG2 . . 3.730 3.309 3.227 3.396 . 0 0 "[ . 1]" 1
540 1 24 LEU MD2 1 27 VAL MG2 . . 2.700 2.768 2.754 2.791 0.091 9 0 "[ . 1]" 1
541 2 24 LEU MD2 2 27 VAL MG2 . . 2.700 2.768 2.754 2.791 0.091 9 0 "[ . 1]" 1
542 1 15 VAL HA 1 15 VAL MG2 . . 2.570 2.349 2.297 2.374 . 0 0 "[ . 1]" 1
543 2 15 VAL HA 2 15 VAL MG2 . . 2.570 2.344 2.300 2.380 . 0 0 "[ . 1]" 1
544 1 15 VAL HB 1 15 VAL MG2 . . 2.510 2.093 2.087 2.099 . 0 0 "[ . 1]" 1
545 2 15 VAL HB 2 15 VAL MG2 . . 2.510 2.093 2.087 2.099 . 0 0 "[ . 1]" 1
546 1 11 ILE HA 1 11 ILE MG . . 2.870 2.368 2.356 2.391 . 0 0 "[ . 1]" 1
547 2 11 ILE HA 2 11 ILE MG . . 2.870 2.369 2.354 2.393 . 0 0 "[ . 1]" 1
548 1 11 ILE MG 1 12 ILE HA . . 3.400 3.418 3.414 3.422 0.022 8 0 "[ . 1]" 1
549 2 11 ILE MG 2 12 ILE HA . . 3.400 3.417 3.413 3.421 0.021 8 0 "[ . 1]" 1
550 1 11 ILE HG13 1 11 ILE MG . . 3.000 2.292 2.268 2.309 . 0 0 "[ . 1]" 1
551 2 11 ILE HG13 2 11 ILE MG . . 3.000 2.294 2.267 2.310 . 0 0 "[ . 1]" 1
552 1 11 ILE HB 1 11 ILE MG . . 2.550 2.109 2.106 2.115 . 0 0 "[ . 1]" 1
553 2 11 ILE HB 2 11 ILE MG . . 2.550 2.109 2.106 2.114 . 0 0 "[ . 1]" 1
554 1 55 GLU HA 1 56 PRO HD3 . . 3.700 2.531 2.341 2.983 . 0 0 "[ . 1]" 1
555 2 55 GLU HA 2 56 PRO HD3 . . 3.700 2.729 2.336 2.984 . 0 0 "[ . 1]" 1
556 1 32 ILE HB 1 32 ILE MD . . 3.260 2.194 2.162 2.253 . 0 0 "[ . 1]" 1
557 2 32 ILE HB 2 32 ILE MD . . 3.260 2.198 2.155 2.233 . 0 0 "[ . 1]" 1
558 1 29 GLY QA 1 32 ILE MD . . 3.570 2.386 2.011 2.998 . 0 0 "[ . 1]" 1
559 2 29 GLY QA 2 32 ILE MD . . 3.570 2.412 2.145 2.910 . 0 0 "[ . 1]" 1
560 1 28 PHE HB2 1 32 ILE MD . . 4.100 4.120 4.115 4.126 0.026 6 0 "[ . 1]" 1
561 2 28 PHE HB2 2 32 ILE MD . . 4.100 4.119 4.112 4.128 0.028 5 0 "[ . 1]" 1
562 1 26 VAL MG1 1 27 VAL H . . 3.660 3.495 3.387 3.541 . 0 0 "[ . 1]" 1
563 2 26 VAL MG1 2 27 VAL H . . 3.660 3.483 3.397 3.541 . 0 0 "[ . 1]" 1
564 1 26 VAL MG1 1 30 ILE HG13 . . 3.850 2.534 1.917 2.966 . 0 0 "[ . 1]" 1
565 2 26 VAL MG1 2 30 ILE HG13 . . 3.850 2.511 1.928 2.882 . 0 0 "[ . 1]" 1
566 1 44 MET HA 1 47 LEU HB3 . . 4.000 3.780 3.549 4.000 . 0 0 "[ . 1]" 1
567 2 44 MET HA 2 47 LEU HB3 . . 4.000 3.770 3.548 4.003 0.003 2 0 "[ . 1]" 1
568 1 42 TYR HA 1 45 ARG HB2 . . 4.320 2.629 2.104 2.949 . 0 0 "[ . 1]" 1
569 2 42 TYR HA 2 45 ARG HB2 . . 4.320 2.690 1.994 3.038 . 0 0 "[ . 1]" 1
570 1 42 TYR HA 1 45 ARG HB3 . . 4.170 4.059 3.733 4.177 0.007 1 0 "[ . 1]" 1
571 2 42 TYR HA 2 45 ARG HB3 . . 4.170 4.106 3.645 4.174 0.004 7 0 "[ . 1]" 1
572 1 45 ARG HA 1 45 ARG HG2 . . 3.800 2.970 2.947 2.985 . 0 0 "[ . 1]" 1
573 2 45 ARG HA 2 45 ARG HG2 . . 3.800 2.972 2.949 2.985 . 0 0 "[ . 1]" 1
574 1 45 ARG HA 1 45 ARG HG3 . . 3.930 3.842 3.837 3.845 . 0 0 "[ . 1]" 1
575 2 45 ARG HA 2 45 ARG HG3 . . 3.930 3.842 3.837 3.846 . 0 0 "[ . 1]" 1
576 1 45 ARG HA 1 45 ARG HD3 . . 4.790 3.050 3.002 3.118 . 0 0 "[ . 1]" 1
577 2 45 ARG HA 2 45 ARG HD3 . . 4.790 3.048 2.998 3.119 . 0 0 "[ . 1]" 1
578 1 45 ARG HA 1 45 ARG HD2 . . 3.910 2.552 2.518 2.581 . 0 0 "[ . 1]" 1
579 2 45 ARG HA 2 45 ARG HD2 . . 3.910 2.551 2.519 2.570 . 0 0 "[ . 1]" 1
580 1 45 ARG HB3 1 45 ARG HD2 . . 3.170 2.170 2.166 2.178 . 0 0 "[ . 1]" 1
581 2 45 ARG HB3 2 45 ARG HD2 . . 3.170 2.170 2.166 2.178 . 0 0 "[ . 1]" 1
582 1 45 ARG HD2 1 45 ARG HG2 . . 2.880 2.869 2.846 2.886 0.006 9 0 "[ . 1]" 1
583 2 45 ARG HD2 2 45 ARG HG2 . . 2.880 2.870 2.847 2.885 0.005 9 0 "[ . 1]" 1
584 1 45 ARG HD2 1 45 ARG HG3 . . 2.830 2.806 2.789 2.832 0.002 1 0 "[ . 1]" 1
585 2 45 ARG HD2 2 45 ARG HG3 . . 2.830 2.806 2.788 2.833 0.003 1 0 "[ . 1]" 1
586 1 45 ARG H 1 45 ARG HD2 . . 4.050 4.068 4.060 4.079 0.029 2 0 "[ . 1]" 1
587 2 45 ARG H 2 45 ARG HD2 . . 4.050 4.068 4.060 4.076 0.026 2 0 "[ . 1]" 1
588 1 45 ARG H 1 45 ARG HB3 . . 3.770 3.584 3.582 3.585 . 0 0 "[ . 1]" 1
589 2 45 ARG H 2 45 ARG HB3 . . 3.770 3.584 3.583 3.585 . 0 0 "[ . 1]" 1
590 1 45 ARG HB2 1 45 ARG HG2 . . 2.650 2.569 2.564 2.575 . 0 0 "[ . 1]" 1
591 2 45 ARG HB2 2 45 ARG HG2 . . 2.650 2.569 2.562 2.576 . 0 0 "[ . 1]" 1
592 1 45 ARG H 1 45 ARG HG2 . . 4.150 1.870 1.853 1.887 . 0 0 "[ . 1]" 1
593 2 45 ARG H 2 45 ARG HG2 . . 4.150 1.869 1.861 1.886 . 0 0 "[ . 1]" 1
594 1 45 ARG HB3 1 45 ARG HG3 . . 2.690 2.559 2.555 2.566 . 0 0 "[ . 1]" 1
595 2 45 ARG HB3 2 45 ARG HG3 . . 2.690 2.558 2.552 2.566 . 0 0 "[ . 1]" 1
596 1 45 ARG HB2 1 45 ARG HG3 . . 2.690 2.315 2.310 2.318 . 0 0 "[ . 1]" 1
597 2 45 ARG HB2 2 45 ARG HG3 . . 2.690 2.316 2.310 2.320 . 0 0 "[ . 1]" 1
598 1 45 ARG HB3 1 45 ARG HD3 . . 4.090 3.441 3.420 3.467 . 0 0 "[ . 1]" 1
599 2 45 ARG HB3 2 45 ARG HD3 . . 4.090 3.441 3.424 3.466 . 0 0 "[ . 1]" 1
600 1 45 ARG HB2 1 45 ARG HD3 . . 4.090 4.085 4.068 4.107 0.017 1 0 "[ . 1]" 1
601 2 45 ARG HB2 2 45 ARG HD3 . . 4.090 4.085 4.069 4.107 0.017 1 0 "[ . 1]" 1
602 1 45 ARG H 1 45 ARG HD3 . . 4.540 3.621 3.566 3.690 . 0 0 "[ . 1]" 1
603 2 45 ARG H 2 45 ARG HD3 . . 4.540 3.619 3.573 3.690 . 0 0 "[ . 1]" 1
604 1 31 LEU HA 1 31 LEU MD2 . . 3.130 2.093 1.944 2.197 . 0 0 "[ . 1]" 1
605 2 31 LEU HA 2 31 LEU MD2 . . 3.130 2.108 1.964 2.231 . 0 0 "[ . 1]" 1
606 1 33 LYS HD3 1 33 LYS QG . . 2.740 2.509 2.478 2.532 . 0 0 "[ . 1]" 1
607 2 33 LYS HD3 2 33 LYS QG . . 2.740 2.509 2.488 2.530 . 0 0 "[ . 1]" 1
608 1 33 LYS QG 1 36 GLN QB . . 4.420 4.379 4.117 4.431 0.011 8 0 "[ . 1]" 1
609 2 33 LYS QG 2 36 GLN QB . . 4.420 4.399 4.205 4.433 0.013 1 0 "[ . 1]" 1
610 1 8 LEU HB2 1 8 LEU QD . . 3.100 2.162 1.963 2.420 . 0 0 "[ . 1]" 1
611 2 8 LEU HB2 2 8 LEU QD . . 3.100 2.166 1.960 2.418 . 0 0 "[ . 1]" 1
612 1 33 LYS HA 1 36 GLN QG . . 3.450 3.438 3.323 3.471 0.021 5 0 "[ . 1]" 1
613 2 33 LYS HA 2 36 GLN QG . . 3.450 3.429 3.243 3.471 0.021 8 0 "[ . 1]" 1
614 1 32 ILE HA 1 35 ARG HB2 . . 4.150 2.372 2.222 2.870 . 0 0 "[ . 1]" 1
615 2 32 ILE HA 2 35 ARG HB2 . . 4.150 2.365 2.218 2.867 . 0 0 "[ . 1]" 1
616 1 31 LEU MD1 1 35 ARG HD2 . . 3.700 3.712 3.701 3.727 0.027 4 0 "[ . 1]" 1
617 2 31 LEU MD1 2 35 ARG HD2 . . 3.700 3.712 3.702 3.728 0.028 3 0 "[ . 1]" 1
618 1 31 LEU MD2 1 34 ARG HD3 . . 3.670 2.778 2.275 3.679 0.009 4 0 "[ . 1]" 1
619 2 31 LEU MD2 2 34 ARG HD3 . . 3.670 2.860 2.366 3.682 0.012 9 0 "[ . 1]" 1
620 1 35 ARG HA 1 35 ARG HD2 . . 4.430 4.472 4.448 4.489 0.059 8 0 "[ . 1]" 1
621 2 35 ARG HA 2 35 ARG HD2 . . 4.430 4.474 4.449 4.494 0.064 8 0 "[ . 1]" 1
622 1 33 LYS HD3 1 36 GLN QB . . 4.010 3.898 3.588 4.023 0.013 6 0 "[ . 1]" 1
623 2 33 LYS HD3 2 36 GLN QB . . 4.010 3.885 3.326 4.017 0.007 5 0 "[ . 1]" 1
624 1 33 LYS HB3 1 33 LYS HD3 . . 3.430 2.438 2.317 2.584 . 0 0 "[ . 1]" 1
625 2 33 LYS HB3 2 33 LYS HD3 . . 3.430 2.426 2.327 2.562 . 0 0 "[ . 1]" 1
626 1 31 LEU HA 1 34 ARG HB3 . . 3.520 3.560 3.542 3.571 0.051 7 0 "[ . 1]" 1
627 2 31 LEU HA 2 34 ARG HB3 . . 3.520 3.559 3.552 3.568 0.048 9 0 "[ . 1]" 1
628 1 47 LEU HA 1 50 GLU QG . . 3.960 1.951 1.891 2.178 . 0 0 "[ . 1]" 1
629 2 47 LEU HA 2 50 GLU QG . . 3.960 1.954 1.895 2.169 . 0 0 "[ . 1]" 1
630 1 30 ILE HA 1 33 LYS HB3 . . 3.740 3.715 3.540 3.779 0.039 1 0 "[ . 1]" 1
631 2 30 ILE HA 2 33 LYS HB3 . . 3.740 3.736 3.603 3.785 0.045 5 0 "[ . 1]" 1
632 1 38 LYS HA 1 38 LYS HG3 . . 4.080 3.548 2.396 3.836 . 0 0 "[ . 1]" 1
633 2 38 LYS HA 2 38 LYS HG3 . . 4.080 3.724 3.592 4.116 0.036 5 0 "[ . 1]" 1
634 1 33 LYS HA 1 36 GLN QB . . 3.430 2.788 2.631 2.907 . 0 0 "[ . 1]" 1
635 2 33 LYS HA 2 36 GLN QB . . 3.430 2.776 2.644 2.906 . 0 0 "[ . 1]" 1
636 1 46 ARG HA 1 49 GLN HG3 . . 3.420 3.282 2.911 3.420 . 0 0 "[ . 1]" 1
637 2 46 ARG HA 2 49 GLN HG3 . . 3.420 3.292 2.874 3.420 0.000 10 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 28
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 156.283
_Distance_constraint_stats_list.Viol_max 1.741
_Distance_constraint_stats_list.Viol_rms 0.2487
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0558
_Distance_constraint_stats_list.Viol_average_violations_only 0.1756
_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 8 LEU 0.037 0.037 8 0 "[ . 1]"
1 9 THR 0.049 0.033 8 0 "[ . 1]"
1 16 VAL 0.823 0.120 10 0 "[ . 1]"
1 19 LEU 0.146 0.037 3 0 "[ . 1]"
1 20 LEU 0.896 0.116 10 0 "[ . 1]"
1 23 VAL 0.314 0.049 5 0 "[ . 1]"
1 24 LEU 0.102 0.032 10 0 "[ . 1]"
1 27 VAL 0.000 0.000 . 0 "[ . 1]"
1 28 PHE 0.087 0.040 10 0 "[ . 1]"
1 43 THR 0.035 0.014 5 0 "[ . 1]"
1 44 MET 0.000 0.000 . 0 "[ . 1]"
1 47 LEU 0.080 0.026 3 0 "[ . 1]"
1 48 LEU 13.058 1.741 5 10 [-***+*****]
1 51 THR 0.000 0.000 . 0 "[ . 1]"
2 8 LEU 0.049 0.033 8 0 "[ . 1]"
2 9 THR 0.037 0.037 8 0 "[ . 1]"
2 16 VAL 0.705 0.116 10 0 "[ . 1]"
2 19 LEU 0.230 0.044 6 0 "[ . 1]"
2 20 LEU 0.907 0.120 10 0 "[ . 1]"
2 23 VAL 0.337 0.044 6 0 "[ . 1]"
2 24 LEU 0.087 0.040 10 0 "[ . 1]"
2 27 VAL 0.000 0.000 . 0 "[ . 1]"
2 28 PHE 0.102 0.032 10 0 "[ . 1]"
2 43 THR 0.060 0.026 3 0 "[ . 1]"
2 44 MET 0.020 0.020 6 0 "[ . 1]"
2 47 LEU 0.035 0.014 5 0 "[ . 1]"
2 48 LEU 0.000 0.000 . 0 "[ . 1]"
2 50 GLU 13.058 1.741 5 10 [-***+*****]
2 51 THR 0.000 0.000 . 0 "[ . 1]"
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 9 THR MG 2 8 LEU QD . . 4.200 4.101 3.883 4.233 0.033 8 0 "[ . 1]" 2
2 1 8 LEU QD 2 9 THR MG . . 4.210 4.062 3.722 4.247 0.037 8 0 "[ . 1]" 2
3 1 16 VAL MG1 2 19 LEU HB2 . . 4.020 3.857 3.000 4.064 0.044 6 0 "[ . 1]" 2
4 1 19 LEU HB2 2 16 VAL MG1 . . 4.020 3.844 2.963 4.057 0.037 3 0 "[ . 1]" 2
5 1 23 VAL MG2 2 20 LEU HA . . 4.120 4.151 4.117 4.169 0.049 5 0 "[ . 1]" 2
6 1 20 LEU HA 2 23 VAL MG2 . . 4.120 4.154 4.130 4.164 0.044 6 0 "[ . 1]" 2
7 1 23 VAL MG2 2 24 LEU HG . . 4.180 3.883 3.667 4.007 . 0 0 "[ . 1]" 2
8 1 24 LEU HG 2 23 VAL MG2 . . 4.170 3.915 3.799 4.038 . 0 0 "[ . 1]" 2
9 1 24 LEU MD2 2 28 PHE QE . . 4.060 4.069 4.053 4.092 0.032 10 0 "[ . 1]" 2
10 1 28 PHE QE 2 24 LEU MD2 . . 4.060 4.067 4.053 4.100 0.040 10 0 "[ . 1]" 2
11 1 19 LEU MD1 2 16 VAL MG1 . . 3.130 2.872 2.017 3.115 . 0 0 "[ . 1]" 2
12 1 16 VAL MG1 2 19 LEU MD1 . . 3.140 2.886 2.066 3.120 . 0 0 "[ . 1]" 2
13 1 20 LEU MD2 2 23 VAL MG2 . . 3.130 1.818 1.741 1.881 . 0 0 "[ . 1]" 2
14 1 23 VAL MG2 2 20 LEU MD2 . . 3.130 1.819 1.736 1.907 . 0 0 "[ . 1]" 2
15 1 16 VAL MG1 2 20 LEU MD1 . . 3.000 3.059 3.025 3.120 0.120 10 0 "[ . 1]" 2
16 1 20 LEU MD1 2 16 VAL MG1 . . 3.000 3.056 3.033 3.116 0.116 10 0 "[ . 1]" 2
17 1 24 LEU MD2 2 24 LEU MD2 . . 3.030 1.689 1.666 1.771 . 0 0 "[ . 1]" 2
18 1 27 VAL MG2 2 24 LEU MD2 . . 3.930 2.607 2.309 3.349 . 0 0 "[ . 1]" 2
19 1 24 LEU MD2 2 27 VAL MG2 . . 3.930 2.635 2.319 3.355 . 0 0 "[ . 1]" 2
20 1 27 VAL MG1 2 28 PHE QE . . 4.000 2.405 1.889 3.506 . 0 0 "[ . 1]" 2
21 1 28 PHE QE 2 27 VAL MG1 . . 4.000 2.488 1.897 3.520 . 0 0 "[ . 1]" 2
22 1 43 THR MG 2 47 LEU MD1 . . 3.500 3.470 3.185 3.514 0.014 5 0 "[ . 1]" 2
23 1 47 LEU MD1 2 43 THR MG . . 3.500 3.454 3.007 3.526 0.026 3 0 "[ . 1]" 2
24 1 44 MET ME 2 47 LEU MD2 . . 3.000 2.475 1.879 2.993 . 0 0 "[ . 1]" 2
25 1 47 LEU MD2 2 44 MET ME . . 3.000 2.446 1.885 3.020 0.020 6 0 "[ . 1]" 2
26 1 48 LEU QD 2 50 GLU HA . . 5.040 6.346 5.769 6.781 1.741 5 10 [-***+*****] 2
27 1 48 LEU QD 2 51 THR HA . . 5.290 3.674 3.337 3.979 . 0 0 "[ . 1]" 2
28 1 51 THR HA 2 48 LEU MD1 . . 4.180 3.891 3.373 4.057 . 0 0 "[ . 1]" 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 52
_Distance_constraint_stats_list.Viol_count 185
_Distance_constraint_stats_list.Viol_total 8.064
_Distance_constraint_stats_list.Viol_max 0.014
_Distance_constraint_stats_list.Viol_rms 0.0031
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0044
_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 6 SER 0.083 0.012 1 0 "[ . 1]"
1 7 PRO 0.000 0.000 . 0 "[ . 1]"
1 8 LEU 0.000 0.000 . 0 "[ . 1]"
1 9 THR 0.049 0.008 1 0 "[ . 1]"
1 10 SER 0.148 0.012 1 0 "[ . 1]"
1 11 ILE 0.000 0.000 . 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.061 0.008 1 0 "[ . 1]"
1 14 ALA 0.076 0.008 10 0 "[ . 1]"
1 15 VAL 0.000 0.000 . 0 "[ . 1]"
1 16 VAL 0.000 0.000 . 0 "[ . 1]"
1 17 GLY 0.028 0.004 1 0 "[ . 1]"
1 18 ILE 0.011 0.003 7 0 "[ . 1]"
1 19 LEU 0.000 0.000 . 0 "[ . 1]"
1 20 LEU 0.110 0.014 8 0 "[ . 1]"
1 21 VAL 0.020 0.003 4 0 "[ . 1]"
1 22 VAL 0.005 0.002 3 0 "[ . 1]"
1 23 VAL 0.006 0.002 5 0 "[ . 1]"
1 24 LEU 0.110 0.014 8 0 "[ . 1]"
1 25 GLY 0.006 0.002 3 0 "[ . 1]"
1 26 VAL 0.005 0.002 3 0 "[ . 1]"
1 27 VAL 0.012 0.002 5 0 "[ . 1]"
1 28 PHE 0.001 0.001 1 0 "[ . 1]"
1 29 GLY 0.002 0.001 9 0 "[ . 1]"
1 30 ILE 0.000 0.000 . 0 "[ . 1]"
1 31 LEU 0.006 0.002 10 0 "[ . 1]"
1 32 ILE 0.001 0.001 1 0 "[ . 1]"
1 33 LYS 0.000 0.000 . 0 "[ . 1]"
1 34 ARG 0.000 0.000 . 0 "[ . 1]"
1 35 ARG 0.000 0.000 . 0 "[ . 1]"
2 6 SER 0.103 0.014 1 0 "[ . 1]"
2 7 PRO 0.000 0.000 . 0 "[ . 1]"
2 8 LEU 0.000 0.000 . 0 "[ . 1]"
2 9 THR 0.054 0.008 1 0 "[ . 1]"
2 10 SER 0.178 0.014 1 0 "[ . 1]"
2 11 ILE 0.000 0.000 . 0 "[ . 1]"
2 12 ILE 0.000 0.000 . 0 "[ . 1]"
2 13 SER 0.072 0.008 1 0 "[ . 1]"
2 14 ALA 0.092 0.009 1 0 "[ . 1]"
2 15 VAL 0.000 0.000 . 0 "[ . 1]"
2 16 VAL 0.000 0.000 . 0 "[ . 1]"
2 17 GLY 0.044 0.004 3 0 "[ . 1]"
2 18 ILE 0.017 0.003 8 0 "[ . 1]"
2 19 LEU 0.000 0.000 . 0 "[ . 1]"
2 20 LEU 0.113 0.013 6 0 "[ . 1]"
2 21 VAL 0.034 0.004 3 0 "[ . 1]"
2 22 VAL 0.002 0.001 3 0 "[ . 1]"
2 23 VAL 0.007 0.001 6 0 "[ . 1]"
2 24 LEU 0.113 0.013 6 0 "[ . 1]"
2 25 GLY 0.010 0.004 4 0 "[ . 1]"
2 26 VAL 0.002 0.001 3 0 "[ . 1]"
2 27 VAL 0.017 0.002 7 0 "[ . 1]"
2 28 PHE 0.001 0.001 6 0 "[ . 1]"
2 29 GLY 0.002 0.001 9 0 "[ . 1]"
2 30 ILE 0.000 0.000 . 0 "[ . 1]"
2 31 LEU 0.010 0.002 7 0 "[ . 1]"
2 32 ILE 0.001 0.001 6 0 "[ . 1]"
2 33 LYS 0.000 0.000 . 0 "[ . 1]"
2 34 ARG 0.000 0.000 . 0 "[ . 1]"
2 35 ARG 0.000 0.000 . 0 "[ . 1]"
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 6 SER O 1 10 SER N . . 3.300 3.308 3.305 3.312 0.012 1 0 "[ . 1]" 3
2 2 6 SER O 2 10 SER N . . 3.300 3.310 3.307 3.314 0.014 1 0 "[ . 1]" 3
3 1 7 PRO O 1 11 ILE N . . 3.300 3.100 3.031 3.179 . 0 0 "[ . 1]" 3
4 2 7 PRO O 2 11 ILE N . . 3.300 3.095 3.044 3.176 . 0 0 "[ . 1]" 3
5 1 8 LEU O 1 12 ILE N . . 3.300 2.886 2.827 2.929 . 0 0 "[ . 1]" 3
6 2 8 LEU O 2 12 ILE N . . 3.300 2.869 2.814 2.932 . 0 0 "[ . 1]" 3
7 1 9 THR O 1 13 SER N . . 3.300 3.305 3.303 3.308 0.008 1 0 "[ . 1]" 3
8 2 9 THR O 2 13 SER N . . 3.300 3.305 3.303 3.308 0.008 1 0 "[ . 1]" 3
9 1 10 SER O 1 14 ALA N . . 3.300 3.307 3.305 3.308 0.008 10 0 "[ . 1]" 3
10 2 10 SER O 2 14 ALA N . . 3.300 3.308 3.306 3.309 0.009 1 0 "[ . 1]" 3
11 1 11 ILE O 1 15 VAL N . . 3.300 2.762 2.745 2.778 . 0 0 "[ . 1]" 3
12 2 11 ILE O 2 15 VAL N . . 3.300 2.757 2.741 2.783 . 0 0 "[ . 1]" 3
13 1 12 ILE O 1 16 VAL N . . 3.300 3.128 2.979 3.229 . 0 0 "[ . 1]" 3
14 2 12 ILE O 2 16 VAL N . . 3.300 3.140 2.992 3.224 . 0 0 "[ . 1]" 3
15 1 13 SER O 1 17 GLY N . . 3.300 3.301 3.298 3.304 0.004 1 0 "[ . 1]" 3
16 2 13 SER O 2 17 GLY N . . 3.300 3.302 3.299 3.303 0.003 6 0 "[ . 1]" 3
17 1 14 ALA O 1 18 ILE N . . 3.300 3.301 3.299 3.303 0.003 7 0 "[ . 1]" 3
18 2 14 ALA O 2 18 ILE N . . 3.300 3.302 3.299 3.303 0.003 8 0 "[ . 1]" 3
19 1 15 VAL O 1 19 LEU N . . 3.300 2.837 2.755 2.916 . 0 0 "[ . 1]" 3
20 2 15 VAL O 2 19 LEU N . . 3.300 2.840 2.766 2.915 . 0 0 "[ . 1]" 3
21 1 16 VAL O 1 20 LEU N . . 3.300 2.864 2.852 2.875 . 0 0 "[ . 1]" 3
22 2 16 VAL O 2 20 LEU N . . 3.300 2.864 2.851 2.879 . 0 0 "[ . 1]" 3
23 1 17 GLY O 1 21 VAL N . . 3.300 3.294 3.251 3.303 0.003 4 0 "[ . 1]" 3
24 2 17 GLY O 2 21 VAL N . . 3.300 3.297 3.250 3.304 0.004 3 0 "[ . 1]" 3
25 1 18 ILE O 1 22 VAL N . . 3.300 2.846 2.759 2.972 . 0 0 "[ . 1]" 3
26 2 18 ILE O 2 22 VAL N . . 3.300 2.850 2.769 2.930 . 0 0 "[ . 1]" 3
27 1 19 LEU O 1 23 VAL N . . 3.300 2.912 2.827 2.998 . 0 0 "[ . 1]" 3
28 2 19 LEU O 2 23 VAL N . . 3.300 2.901 2.836 2.954 . 0 0 "[ . 1]" 3
29 1 20 LEU O 1 24 LEU N . . 3.300 3.311 3.309 3.314 0.014 8 0 "[ . 1]" 3
30 2 20 LEU O 2 24 LEU N . . 3.300 3.311 3.308 3.313 0.013 6 0 "[ . 1]" 3
31 1 21 VAL O 1 25 GLY N . . 3.300 3.280 3.219 3.302 0.002 3 0 "[ . 1]" 3
32 2 21 VAL O 2 25 GLY N . . 3.300 3.274 3.192 3.304 0.004 4 0 "[ . 1]" 3
33 1 22 VAL O 1 26 VAL N . . 3.200 3.192 3.161 3.202 0.002 3 0 "[ . 1]" 3
34 2 22 VAL O 2 26 VAL N . . 3.200 3.178 3.089 3.201 0.001 3 0 "[ . 1]" 3
35 1 23 VAL O 1 27 VAL N . . 3.200 3.135 2.979 3.202 0.002 5 0 "[ . 1]" 3
36 2 23 VAL O 2 27 VAL N . . 3.200 3.139 2.993 3.201 0.001 6 0 "[ . 1]" 3
37 1 24 LEU O 1 28 PHE N . . 3.200 2.789 2.728 2.850 . 0 0 "[ . 1]" 3
38 2 24 LEU O 2 28 PHE N . . 3.200 2.789 2.733 2.842 . 0 0 "[ . 1]" 3
39 1 25 GLY O 1 29 GLY N . . 3.200 3.166 3.075 3.201 0.001 9 0 "[ . 1]" 3
40 2 25 GLY O 2 29 GLY N . . 3.200 3.172 3.059 3.201 0.001 9 0 "[ . 1]" 3
41 1 26 VAL O 1 30 ILE N . . 3.200 2.978 2.735 3.152 . 0 0 "[ . 1]" 3
42 2 26 VAL O 2 30 ILE N . . 3.200 2.952 2.736 3.181 . 0 0 "[ . 1]" 3
43 1 27 VAL O 1 31 LEU N . . 3.200 3.201 3.200 3.202 0.002 10 0 "[ . 1]" 3
44 2 27 VAL O 2 31 LEU N . . 3.200 3.201 3.200 3.202 0.002 7 0 "[ . 1]" 3
45 1 28 PHE O 1 32 ILE N . . 3.200 3.187 3.159 3.201 0.001 1 0 "[ . 1]" 3
46 2 28 PHE O 2 32 ILE N . . 3.200 3.196 3.182 3.201 0.001 6 0 "[ . 1]" 3
47 1 29 GLY O 1 33 LYS N . . 3.200 2.945 2.740 3.156 . 0 0 "[ . 1]" 3
48 2 29 GLY O 2 33 LYS N . . 3.200 2.920 2.736 3.146 . 0 0 "[ . 1]" 3
49 1 30 ILE O 1 34 ARG N . . 3.200 2.992 2.813 3.129 . 0 0 "[ . 1]" 3
50 2 30 ILE O 2 34 ARG N . . 3.200 3.003 2.797 3.118 . 0 0 "[ . 1]" 3
51 1 31 LEU O 1 35 ARG N . . 3.300 2.866 2.818 2.900 . 0 0 "[ . 1]" 3
52 2 31 LEU O 2 35 ARG N . . 3.300 2.868 2.822 2.924 . 0 0 "[ . 1]" 3
stop_
save_
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