NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401788 |
1w4h   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1w4h
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 660
_Distance_constraint_stats_list.Viol_count 265
_Distance_constraint_stats_list.Viol_total 128.558
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0052
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0243
_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 4 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.138 0.050 16 0 "[ . 1 . 2]"
1 8 LEU 0.468 0.082 7 0 "[ . 1 . 2]"
1 9 SER 0.050 0.030 16 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 0.257 0.023 16 0 "[ . 1 . 2]"
1 12 ILE 2.132 0.136 15 0 "[ . 1 . 2]"
1 13 ARG 0.530 0.039 6 0 "[ . 1 . 2]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 0.791 0.068 15 0 "[ . 1 . 2]"
1 16 LEU 0.982 0.039 6 0 "[ . 1 . 2]"
1 17 ALA 0.009 0.005 14 0 "[ . 1 . 2]"
1 18 GLU 1.221 0.046 10 0 "[ . 1 . 2]"
1 19 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.680 0.071 16 0 "[ . 1 . 2]"
1 22 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ALA 0.302 0.082 7 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ILE 0.383 0.103 20 0 "[ . 1 . 2]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 THR 0.031 0.018 16 0 "[ . 1 . 2]"
1 30 GLY 0.020 0.012 2 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.031 0.018 16 0 "[ . 1 . 2]"
1 34 ARG 0.020 0.012 2 0 "[ . 1 . 2]"
1 35 LEU 0.464 0.103 20 0 "[ . 1 . 2]"
1 36 THR 0.081 0.016 12 0 "[ . 1 . 2]"
1 37 ARG 0.001 0.001 19 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ASP 0.358 0.032 10 0 "[ . 1 . 2]"
1 40 VAL 2.694 0.136 15 0 "[ . 1 . 2]"
1 41 GLU 0.013 0.003 2 0 "[ . 1 . 2]"
1 42 LYS 0.079 0.011 5 0 "[ . 1 . 2]"
1 43 HIS 0.046 0.007 7 0 "[ . 1 . 2]"
1 44 LEU 0.085 0.071 16 0 "[ . 1 . 2]"
1 45 ALA 0.029 0.011 10 0 "[ . 1 . 2]"
1 46 LYS 0.036 0.011 10 0 "[ . 1 . 2]"
1 47 ALA 0.003 0.003 17 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 LEU H 1 8 LEU HB3 3.000 . 3.500 3.454 3.385 3.510 0.010 20 0 "[ . 1 . 2]" 1
2 1 8 LEU H 1 8 LEU HB2 3.000 . 3.500 2.327 2.123 2.551 . 0 0 "[ . 1 . 2]" 1
3 1 8 LEU H 1 8 LEU HG 4.000 . 4.750 4.486 4.157 4.755 0.005 20 0 "[ . 1 . 2]" 1
4 1 8 LEU H 1 8 LEU MD1 5.000 . 6.000 4.264 4.075 4.404 . 0 0 "[ . 1 . 2]" 1
5 1 8 LEU H 1 8 LEU MD2 5.000 . 6.000 2.926 2.485 3.205 . 0 0 "[ . 1 . 2]" 1
6 1 8 LEU HA 1 8 LEU HG 4.000 . 4.750 3.633 3.609 3.660 . 0 0 "[ . 1 . 2]" 1
7 1 8 LEU HA 1 8 LEU MD1 4.000 . 4.750 2.200 1.923 2.298 . 0 0 "[ . 1 . 2]" 1
8 1 8 LEU HA 1 8 LEU MD2 4.000 . 4.750 2.322 2.165 2.551 . 0 0 "[ . 1 . 2]" 1
9 1 8 LEU HB3 1 8 LEU HG 3.000 . 3.500 2.455 2.391 2.483 . 0 0 "[ . 1 . 2]" 1
10 1 8 LEU HB3 1 8 LEU MD1 3.000 . 3.500 2.244 2.190 2.420 . 0 0 "[ . 1 . 2]" 1
11 1 8 LEU HB2 1 8 LEU HG 3.000 . 3.500 2.421 2.392 2.485 . 0 0 "[ . 1 . 2]" 1
12 1 8 LEU HB2 1 8 LEU MD2 3.000 . 3.500 2.347 2.187 2.467 . 0 0 "[ . 1 . 2]" 1
13 1 9 SER H 1 9 SER QB 3.000 . 3.500 2.454 2.151 2.939 . 0 0 "[ . 1 . 2]" 1
14 1 11 ALA H 1 11 ALA HA 2.500 . 2.800 2.813 2.796 2.823 0.023 16 0 "[ . 1 . 2]" 1
15 1 12 ILE H 1 12 ILE HA 3.000 . 3.500 2.837 2.802 2.863 . 0 0 "[ . 1 . 2]" 1
16 1 12 ILE H 1 12 ILE HB 3.000 . 3.500 2.609 2.581 2.648 . 0 0 "[ . 1 . 2]" 1
17 1 12 ILE H 1 12 ILE MD 5.000 . 6.000 3.068 2.862 3.341 . 0 0 "[ . 1 . 2]" 1
18 1 12 ILE H 1 12 ILE QG 3.000 . 3.500 2.012 1.963 2.123 . 0 0 "[ . 1 . 2]" 1
19 1 12 ILE HA 1 12 ILE HB 3.000 . 3.500 3.021 3.018 3.023 . 0 0 "[ . 1 . 2]" 1
20 1 12 ILE HA 1 12 ILE MG 3.000 . 3.500 2.276 2.212 2.342 . 0 0 "[ . 1 . 2]" 1
21 1 12 ILE HA 1 12 ILE MD 3.000 . 3.500 1.964 1.907 2.100 . 0 0 "[ . 1 . 2]" 1
22 1 12 ILE HA 1 12 ILE QG 3.000 . 3.500 3.000 2.912 3.074 . 0 0 "[ . 1 . 2]" 1
23 1 12 ILE MD 1 12 ILE MG 3.000 . 3.500 2.071 1.912 2.237 . 0 0 "[ . 1 . 2]" 1
24 1 12 ILE QG 1 12 ILE MG 3.000 . 3.500 2.252 2.158 2.366 . 0 0 "[ . 1 . 2]" 1
25 1 13 ARG H 1 13 ARG QB 3.000 . 3.500 2.156 2.073 2.329 . 0 0 "[ . 1 . 2]" 1
26 1 13 ARG H 1 13 ARG QG 3.000 . 3.500 2.936 2.520 3.136 . 0 0 "[ . 1 . 2]" 1
27 1 13 ARG H 1 13 ARG QD 5.000 . 6.000 4.370 4.091 4.774 . 0 0 "[ . 1 . 2]" 1
28 1 13 ARG HA 1 13 ARG QG 3.000 . 3.500 2.541 2.064 3.172 . 0 0 "[ . 1 . 2]" 1
29 1 13 ARG HA 1 13 ARG QD 4.000 . 4.750 3.702 2.512 4.253 . 0 0 "[ . 1 . 2]" 1
30 1 13 ARG QB 1 13 ARG QD 3.000 . 3.500 2.089 1.948 2.287 . 0 0 "[ . 1 . 2]" 1
31 1 14 ARG H 1 14 ARG QB 3.000 . 3.500 2.365 2.181 2.889 . 0 0 "[ . 1 . 2]" 1
32 1 14 ARG H 1 14 ARG QG 4.000 . 4.750 3.404 1.853 3.931 . 0 0 "[ . 1 . 2]" 1
33 1 14 ARG H 1 14 ARG QD 5.000 . 6.000 4.310 3.847 4.785 . 0 0 "[ . 1 . 2]" 1
34 1 14 ARG HA 1 14 ARG QG 3.000 . 3.500 2.759 2.619 3.121 . 0 0 "[ . 1 . 2]" 1
35 1 14 ARG HA 1 14 ARG QD 4.000 . 4.750 3.731 2.219 4.254 . 0 0 "[ . 1 . 2]" 1
36 1 14 ARG QB 1 14 ARG QD 3.000 . 3.500 2.171 1.950 2.700 . 0 0 "[ . 1 . 2]" 1
37 1 15 LEU H 1 15 LEU HA 3.000 . 3.500 2.793 2.775 2.805 . 0 0 "[ . 1 . 2]" 1
38 1 15 LEU H 1 15 LEU HG 4.000 . 4.750 4.437 4.410 4.460 . 0 0 "[ . 1 . 2]" 1
39 1 15 LEU H 1 15 LEU MD1 5.000 . 6.000 4.073 3.978 4.106 . 0 0 "[ . 1 . 2]" 1
40 1 15 LEU H 1 15 LEU MD2 5.000 . 6.000 4.230 4.212 4.240 . 0 0 "[ . 1 . 2]" 1
41 1 15 LEU H 1 15 LEU QB 3.000 . 3.500 2.223 2.216 2.228 . 0 0 "[ . 1 . 2]" 1
42 1 15 LEU HA 1 15 LEU HG 3.000 . 3.500 3.283 3.206 3.324 . 0 0 "[ . 1 . 2]" 1
43 1 15 LEU HA 1 15 LEU MD1 4.000 . 4.750 2.048 1.884 2.191 . 0 0 "[ . 1 . 2]" 1
44 1 15 LEU HA 1 15 LEU MD2 4.000 . 4.750 3.850 3.830 3.875 . 0 0 "[ . 1 . 2]" 1
45 1 15 LEU QB 1 15 LEU MD2 3.000 . 3.500 2.091 2.074 2.097 . 0 0 "[ . 1 . 2]" 1
46 1 16 LEU H 1 16 LEU HA 3.000 . 3.500 2.809 2.795 2.830 . 0 0 "[ . 1 . 2]" 1
47 1 16 LEU H 1 16 LEU HB3 4.000 . 4.750 3.547 3.526 3.565 . 0 0 "[ . 1 . 2]" 1
48 1 16 LEU H 1 16 LEU HB2 3.000 . 3.500 2.304 2.254 2.363 . 0 0 "[ . 1 . 2]" 1
49 1 16 LEU H 1 16 LEU HG 3.000 . 3.500 2.617 2.482 2.719 . 0 0 "[ . 1 . 2]" 1
50 1 16 LEU H 1 16 LEU MD1 4.000 . 4.750 3.706 3.594 3.821 . 0 0 "[ . 1 . 2]" 1
51 1 16 LEU H 1 16 LEU MD2 5.000 . 6.000 3.650 3.371 3.724 . 0 0 "[ . 1 . 2]" 1
52 1 16 LEU HA 1 16 LEU HB3 3.000 . 3.500 2.586 2.549 2.623 . 0 0 "[ . 1 . 2]" 1
53 1 16 LEU HA 1 16 LEU HB2 3.000 . 3.500 3.001 2.990 3.010 . 0 0 "[ . 1 . 2]" 1
54 1 16 LEU HA 1 16 LEU HG 3.000 . 3.500 2.914 2.859 3.084 . 0 0 "[ . 1 . 2]" 1
55 1 16 LEU HA 1 16 LEU MD1 4.000 . 4.750 3.818 3.787 3.845 . 0 0 "[ . 1 . 2]" 1
56 1 16 LEU HA 1 16 LEU MD2 3.000 . 3.500 1.913 1.882 1.946 . 0 0 "[ . 1 . 2]" 1
57 1 16 LEU HB3 1 16 LEU HG 3.000 . 3.500 3.019 3.016 3.020 . 0 0 "[ . 1 . 2]" 1
58 1 16 LEU HB3 1 16 LEU MD1 3.000 . 3.500 2.295 2.209 2.351 . 0 0 "[ . 1 . 2]" 1
59 1 16 LEU HB3 1 16 LEU MD2 3.000 . 3.500 2.378 2.357 2.421 . 0 0 "[ . 1 . 2]" 1
60 1 16 LEU HB2 1 16 LEU HG 3.000 . 3.500 2.470 2.412 2.508 . 0 0 "[ . 1 . 2]" 1
61 1 16 LEU HB2 1 16 LEU MD1 3.000 . 3.500 2.365 2.316 2.419 . 0 0 "[ . 1 . 2]" 1
62 1 17 ALA H 1 17 ALA HA 3.000 . 3.500 2.803 2.801 2.804 . 0 0 "[ . 1 . 2]" 1
63 1 17 ALA H 1 17 ALA MB 3.000 . 3.500 2.168 2.075 2.234 . 0 0 "[ . 1 . 2]" 1
64 1 18 GLU H 1 18 GLU HA 2.500 . 2.800 2.831 2.822 2.840 0.040 18 0 "[ . 1 . 2]" 1
65 1 18 GLU H 1 18 GLU QB 3.000 . 3.500 2.292 2.152 2.450 . 0 0 "[ . 1 . 2]" 1
66 1 18 GLU H 1 18 GLU QG 3.000 . 3.500 2.628 2.349 2.915 . 0 0 "[ . 1 . 2]" 1
67 1 18 GLU HA 1 18 GLU QG 3.000 . 3.500 2.417 2.137 2.778 . 0 0 "[ . 1 . 2]" 1
68 1 19 HIS H 1 19 HIS HB3 4.000 . 4.750 3.656 3.621 3.670 . 0 0 "[ . 1 . 2]" 1
69 1 19 HIS H 1 19 HIS HB2 3.000 . 3.500 2.498 2.391 2.578 . 0 0 "[ . 1 . 2]" 1
70 1 19 HIS HA 1 19 HIS HB3 3.000 . 3.500 2.465 2.419 2.532 . 0 0 "[ . 1 . 2]" 1
71 1 19 HIS HA 1 19 HIS HD2 5.000 . 6.000 4.453 4.344 4.617 . 0 0 "[ . 1 . 2]" 1
72 1 19 HIS HB3 1 19 HIS HD2 4.000 . 4.750 3.826 3.711 3.867 . 0 0 "[ . 1 . 2]" 1
73 1 19 HIS HB2 1 19 HIS HD2 4.000 . 4.750 2.737 2.691 2.767 . 0 0 "[ . 1 . 2]" 1
74 1 20 ASN H 1 20 ASN HA 3.000 . 3.500 2.277 2.273 2.280 . 0 0 "[ . 1 . 2]" 1
75 1 21 LEU H 1 21 LEU HA 3.000 . 3.500 2.930 2.925 2.934 . 0 0 "[ . 1 . 2]" 1
76 1 21 LEU H 1 21 LEU HB3 4.000 . 4.750 3.482 3.446 3.518 . 0 0 "[ . 1 . 2]" 1
77 1 21 LEU H 1 21 LEU HB2 3.000 . 3.500 2.253 2.225 2.284 . 0 0 "[ . 1 . 2]" 1
78 1 21 LEU H 1 21 LEU HG 3.000 . 3.500 3.459 3.335 3.507 0.007 4 0 "[ . 1 . 2]" 1
79 1 21 LEU H 1 21 LEU MD1 5.000 . 6.000 4.242 4.198 4.272 . 0 0 "[ . 1 . 2]" 1
80 1 21 LEU H 1 21 LEU MD2 4.000 . 4.750 3.927 3.838 3.958 . 0 0 "[ . 1 . 2]" 1
81 1 21 LEU HA 1 21 LEU HB3 3.000 . 3.500 2.694 2.662 2.719 . 0 0 "[ . 1 . 2]" 1
82 1 21 LEU HA 1 21 LEU HG 4.000 . 4.750 2.974 2.932 3.053 . 0 0 "[ . 1 . 2]" 1
83 1 21 LEU HA 1 21 LEU MD2 4.000 . 4.750 1.931 1.905 1.948 . 0 0 "[ . 1 . 2]" 1
84 1 21 LEU HB3 1 21 LEU HG 3.000 . 3.500 3.005 3.001 3.008 . 0 0 "[ . 1 . 2]" 1
85 1 21 LEU HB2 1 21 LEU HG 3.000 . 3.500 2.364 2.351 2.372 . 0 0 "[ . 1 . 2]" 1
86 1 21 LEU HB2 1 21 LEU MD1 3.000 . 3.500 2.398 2.376 2.420 . 0 0 "[ . 1 . 2]" 1
87 1 22 ASP H 1 22 ASP HA 3.000 . 3.500 2.941 2.939 2.942 . 0 0 "[ . 1 . 2]" 1
88 1 22 ASP H 1 22 ASP HB3 3.000 . 3.500 2.971 2.820 3.092 . 0 0 "[ . 1 . 2]" 1
89 1 22 ASP H 1 22 ASP HB2 3.000 . 3.500 2.881 2.769 3.035 . 0 0 "[ . 1 . 2]" 1
90 1 22 ASP HA 1 22 ASP HB3 3.000 . 3.500 2.991 2.961 3.021 . 0 0 "[ . 1 . 2]" 1
91 1 22 ASP HA 1 22 ASP HB2 3.000 . 3.500 2.636 2.540 2.710 . 0 0 "[ . 1 . 2]" 1
92 1 23 ALA H 1 23 ALA HA 3.000 . 3.500 2.766 2.747 2.791 . 0 0 "[ . 1 . 2]" 1
93 1 23 ALA H 1 23 ALA MB 3.000 . 3.500 2.173 2.064 2.232 . 0 0 "[ . 1 . 2]" 1
94 1 24 SER H 1 24 SER HA 3.000 . 3.500 2.787 2.764 2.806 . 0 0 "[ . 1 . 2]" 1
95 1 24 SER H 1 24 SER QB 3.000 . 3.500 2.318 2.055 2.771 . 0 0 "[ . 1 . 2]" 1
96 1 25 ALA H 1 25 ALA MB 3.000 . 3.500 2.267 2.202 2.317 . 0 0 "[ . 1 . 2]" 1
97 1 26 ILE H 1 26 ILE HA 3.000 . 3.500 2.928 2.900 2.946 . 0 0 "[ . 1 . 2]" 1
98 1 26 ILE H 1 26 ILE HB 3.000 . 3.500 2.683 2.584 2.905 . 0 0 "[ . 1 . 2]" 1
99 1 26 ILE H 1 26 ILE HG13 3.000 . 3.500 2.528 2.155 2.930 . 0 0 "[ . 1 . 2]" 1
100 1 26 ILE H 1 26 ILE HG12 4.000 . 4.750 3.834 3.450 4.271 . 0 0 "[ . 1 . 2]" 1
101 1 26 ILE H 1 26 ILE MD 5.000 . 6.000 3.675 3.275 4.213 . 0 0 "[ . 1 . 2]" 1
102 1 26 ILE HA 1 26 ILE HB 3.000 . 3.500 3.019 3.015 3.021 . 0 0 "[ . 1 . 2]" 1
103 1 26 ILE HA 1 26 ILE HG13 3.000 . 3.500 2.958 2.685 3.173 . 0 0 "[ . 1 . 2]" 1
104 1 26 ILE HA 1 26 ILE HG12 3.000 . 3.500 2.732 2.583 2.968 . 0 0 "[ . 1 . 2]" 1
105 1 26 ILE HA 1 26 ILE MG 3.000 . 3.500 2.368 2.266 2.403 . 0 0 "[ . 1 . 2]" 1
106 1 26 ILE HA 1 26 ILE MD 4.000 . 4.750 3.895 3.844 3.924 . 0 0 "[ . 1 . 2]" 1
107 1 26 ILE HB 1 26 ILE HG13 2.500 . 2.800 2.560 2.452 2.711 . 0 0 "[ . 1 . 2]" 1
108 1 27 LYS H 1 27 LYS HA 3.000 . 3.500 2.892 2.835 2.939 . 0 0 "[ . 1 . 2]" 1
109 1 27 LYS H 1 27 LYS QB 3.000 . 3.500 2.194 2.085 2.313 . 0 0 "[ . 1 . 2]" 1
110 1 27 LYS H 1 27 LYS QG 4.000 . 4.750 3.270 2.841 3.683 . 0 0 "[ . 1 . 2]" 1
111 1 27 LYS H 1 27 LYS QD 4.000 . 4.750 3.410 2.563 4.261 . 0 0 "[ . 1 . 2]" 1
112 1 27 LYS HA 1 27 LYS QG 2.500 . 2.800 2.227 2.080 2.524 . 0 0 "[ . 1 . 2]" 1
113 1 27 LYS HA 1 27 LYS QD 4.000 . 4.750 3.693 2.242 4.094 . 0 0 "[ . 1 . 2]" 1
114 1 27 LYS QB 1 27 LYS QD 2.500 . 2.800 2.065 1.930 2.221 . 0 0 "[ . 1 . 2]" 1
115 1 27 LYS QB 1 27 LYS QE 4.000 . 4.750 3.166 2.322 3.683 . 0 0 "[ . 1 . 2]" 1
116 1 29 THR H 1 29 THR HB 4.000 . 4.750 3.454 2.872 3.780 . 0 0 "[ . 1 . 2]" 1
117 1 29 THR H 1 29 THR MG 4.000 . 4.750 2.597 1.950 3.374 . 0 0 "[ . 1 . 2]" 1
118 1 31 VAL H 1 31 VAL HA 3.000 . 3.500 2.795 2.776 2.861 . 0 0 "[ . 1 . 2]" 1
119 1 31 VAL H 1 31 VAL HB 4.000 . 4.750 2.666 2.520 2.693 . 0 0 "[ . 1 . 2]" 1
120 1 31 VAL H 1 31 VAL MG2 4.000 . 4.750 1.997 1.931 2.110 . 0 0 "[ . 1 . 2]" 1
121 1 31 VAL HA 1 31 VAL HB 3.000 . 3.500 3.020 3.019 3.023 . 0 0 "[ . 1 . 2]" 1
122 1 34 ARG H 1 34 ARG QB 3.000 . 3.500 2.654 2.440 3.054 . 0 0 "[ . 1 . 2]" 1
123 1 34 ARG H 1 34 ARG QG 3.000 . 3.500 1.921 1.810 2.211 . 0 0 "[ . 1 . 2]" 1
124 1 34 ARG H 1 34 ARG QD 5.000 . 6.000 3.365 2.382 3.898 . 0 0 "[ . 1 . 2]" 1
125 1 34 ARG HA 1 34 ARG QD 4.000 . 4.750 4.192 3.809 4.284 . 0 0 "[ . 1 . 2]" 1
126 1 34 ARG QB 1 34 ARG QD 3.000 . 3.500 2.077 1.945 2.229 . 0 0 "[ . 1 . 2]" 1
127 1 35 LEU H 1 35 LEU HG 4.000 . 4.750 4.109 3.064 4.352 . 0 0 "[ . 1 . 2]" 1
128 1 35 LEU H 1 35 LEU MD1 4.000 . 4.750 3.963 3.896 3.993 . 0 0 "[ . 1 . 2]" 1
129 1 35 LEU H 1 35 LEU MD2 5.000 . 6.000 2.510 1.909 4.450 . 0 0 "[ . 1 . 2]" 1
130 1 35 LEU H 1 35 LEU QB 3.000 . 3.500 2.155 2.070 2.550 . 0 0 "[ . 1 . 2]" 1
131 1 35 LEU HA 1 35 LEU HG 4.000 . 4.750 3.551 2.124 3.660 . 0 0 "[ . 1 . 2]" 1
132 1 35 LEU HA 1 35 LEU MD1 4.000 . 4.750 2.217 1.878 3.970 . 0 0 "[ . 1 . 2]" 1
133 1 35 LEU HA 1 35 LEU MD2 4.000 . 4.750 2.668 2.397 3.674 . 0 0 "[ . 1 . 2]" 1
134 1 35 LEU QB 1 35 LEU MD1 3.000 . 3.500 2.265 1.905 2.358 . 0 0 "[ . 1 . 2]" 1
135 1 35 LEU QB 1 35 LEU MD2 3.000 . 3.500 2.199 2.001 2.361 . 0 0 "[ . 1 . 2]" 1
136 1 36 THR H 1 36 THR MG 4.000 . 4.750 3.344 2.350 3.578 . 0 0 "[ . 1 . 2]" 1
137 1 37 ARG H 1 37 ARG QB 3.000 . 3.500 2.205 2.146 2.247 . 0 0 "[ . 1 . 2]" 1
138 1 37 ARG H 1 37 ARG QG 4.000 . 4.750 3.936 3.822 4.024 . 0 0 "[ . 1 . 2]" 1
139 1 37 ARG H 1 37 ARG QD 5.000 . 6.000 4.414 4.088 4.766 . 0 0 "[ . 1 . 2]" 1
140 1 37 ARG HA 1 37 ARG HE 4.000 . 4.750 4.314 3.623 4.751 0.001 19 0 "[ . 1 . 2]" 1
141 1 37 ARG HA 1 37 ARG QG 3.000 . 3.500 2.392 2.169 2.756 . 0 0 "[ . 1 . 2]" 1
142 1 37 ARG HA 1 37 ARG QD 4.000 . 4.750 3.784 2.329 4.233 . 0 0 "[ . 1 . 2]" 1
143 1 37 ARG QB 1 37 ARG HE 4.000 . 4.750 3.034 2.093 4.083 . 0 0 "[ . 1 . 2]" 1
144 1 37 ARG QB 1 37 ARG QD 3.000 . 3.500 2.168 1.969 2.524 . 0 0 "[ . 1 . 2]" 1
145 1 38 GLU H 1 38 GLU HA 3.000 . 3.500 2.840 2.824 2.854 . 0 0 "[ . 1 . 2]" 1
146 1 38 GLU H 1 38 GLU QB 3.000 . 3.500 2.233 2.054 2.557 . 0 0 "[ . 1 . 2]" 1
147 1 38 GLU H 1 38 GLU QG 4.000 . 4.750 3.180 2.101 4.005 . 0 0 "[ . 1 . 2]" 1
148 1 38 GLU HA 1 38 GLU QG 3.000 . 3.500 2.310 2.078 2.750 . 0 0 "[ . 1 . 2]" 1
149 1 39 ASP H 1 39 ASP HA 3.000 . 3.500 2.841 2.818 2.855 . 0 0 "[ . 1 . 2]" 1
150 1 39 ASP H 1 39 ASP HB3 4.000 . 4.750 3.593 3.572 3.605 . 0 0 "[ . 1 . 2]" 1
151 1 39 ASP H 1 39 ASP HB2 3.000 . 3.500 2.637 2.345 2.740 . 0 0 "[ . 1 . 2]" 1
152 1 39 ASP HA 1 39 ASP HB3 3.000 . 3.500 2.404 2.366 2.555 . 0 0 "[ . 1 . 2]" 1
153 1 39 ASP HA 1 39 ASP HB2 3.000 . 3.500 3.018 3.012 3.025 . 0 0 "[ . 1 . 2]" 1
154 1 40 VAL H 1 40 VAL HA 3.000 . 3.500 2.828 2.795 2.852 . 0 0 "[ . 1 . 2]" 1
155 1 40 VAL H 1 40 VAL HB 3.000 . 3.500 2.656 2.601 2.732 . 0 0 "[ . 1 . 2]" 1
156 1 40 VAL H 1 40 VAL MG1 4.000 . 4.750 3.766 3.757 3.775 . 0 0 "[ . 1 . 2]" 1
157 1 40 VAL H 1 40 VAL MG2 3.000 . 3.500 1.962 1.852 2.139 . 0 0 "[ . 1 . 2]" 1
158 1 40 VAL HA 1 40 VAL HB 3.000 . 3.500 3.018 3.011 3.021 . 0 0 "[ . 1 . 2]" 1
159 1 40 VAL HA 1 40 VAL MG1 3.000 . 3.500 2.271 2.205 2.325 . 0 0 "[ . 1 . 2]" 1
160 1 40 VAL HA 1 40 VAL MG2 3.000 . 3.500 2.469 2.380 2.515 . 0 0 "[ . 1 . 2]" 1
161 1 41 GLU H 1 41 GLU HA 3.000 . 3.500 2.817 2.801 2.832 . 0 0 "[ . 1 . 2]" 1
162 1 41 GLU H 1 41 GLU QB 3.000 . 3.500 2.387 2.283 2.481 . 0 0 "[ . 1 . 2]" 1
163 1 41 GLU H 1 41 GLU QG 3.000 . 3.500 2.394 2.111 2.657 . 0 0 "[ . 1 . 2]" 1
164 1 41 GLU HA 1 41 GLU QG 3.000 . 3.500 2.497 2.187 2.934 . 0 0 "[ . 1 . 2]" 1
165 1 42 LYS H 1 42 LYS HA 3.000 . 3.500 2.832 2.795 2.853 . 0 0 "[ . 1 . 2]" 1
166 1 42 LYS H 1 42 LYS QB 3.000 . 3.500 2.176 2.097 2.278 . 0 0 "[ . 1 . 2]" 1
167 1 42 LYS H 1 42 LYS QG 3.000 . 3.500 2.890 2.658 3.122 . 0 0 "[ . 1 . 2]" 1
168 1 42 LYS HA 1 42 LYS QG 3.000 . 3.500 2.375 2.082 3.161 . 0 0 "[ . 1 . 2]" 1
169 1 42 LYS HA 1 42 LYS QD 4.000 . 4.750 3.539 2.616 4.218 . 0 0 "[ . 1 . 2]" 1
170 1 42 LYS QB 1 42 LYS QD 3.000 . 3.500 2.064 1.951 2.143 . 0 0 "[ . 1 . 2]" 1
171 1 42 LYS QB 1 42 LYS QE 4.000 . 4.750 3.250 2.314 3.730 . 0 0 "[ . 1 . 2]" 1
172 1 42 LYS QE 1 42 LYS QG 3.000 . 3.500 2.102 1.945 2.388 . 0 0 "[ . 1 . 2]" 1
173 1 43 HIS H 1 43 HIS HA 3.000 . 3.500 2.805 2.791 2.845 . 0 0 "[ . 1 . 2]" 1
174 1 43 HIS H 1 43 HIS HB3 3.000 . 3.500 2.627 2.508 2.697 . 0 0 "[ . 1 . 2]" 1
175 1 43 HIS H 1 43 HIS HB2 3.000 . 3.500 2.437 2.372 2.576 . 0 0 "[ . 1 . 2]" 1
176 1 43 HIS H 1 43 HIS HD2 5.000 . 6.000 5.176 5.034 5.250 . 0 0 "[ . 1 . 2]" 1
177 1 43 HIS HA 1 43 HIS HB3 3.000 . 3.500 3.023 3.019 3.027 . 0 0 "[ . 1 . 2]" 1
178 1 43 HIS HA 1 43 HIS HB2 3.000 . 3.500 2.505 2.459 2.536 . 0 0 "[ . 1 . 2]" 1
179 1 43 HIS HA 1 43 HIS HD2 5.000 . 6.000 4.036 3.898 4.239 . 0 0 "[ . 1 . 2]" 1
180 1 43 HIS HA 1 43 HIS HE1 5.000 . 6.000 5.107 4.976 5.214 . 0 0 "[ . 1 . 2]" 1
181 1 43 HIS HB3 1 43 HIS HD2 3.000 . 3.500 2.876 2.788 2.948 . 0 0 "[ . 1 . 2]" 1
182 1 43 HIS HB2 1 43 HIS HD2 4.000 . 4.750 3.932 3.882 3.957 . 0 0 "[ . 1 . 2]" 1
183 1 44 LEU H 1 44 LEU HA 3.000 . 3.500 2.871 2.804 2.908 . 0 0 "[ . 1 . 2]" 1
184 1 44 LEU H 1 44 LEU HB3 4.000 . 4.750 3.601 3.563 3.640 . 0 0 "[ . 1 . 2]" 1
185 1 44 LEU H 1 44 LEU HB2 3.000 . 3.500 2.445 2.305 2.523 . 0 0 "[ . 1 . 2]" 1
186 1 44 LEU H 1 44 LEU HG 3.000 . 3.500 2.518 2.230 2.855 . 0 0 "[ . 1 . 2]" 1
187 1 44 LEU H 1 44 LEU MD1 5.000 . 6.000 3.163 3.046 3.372 . 0 0 "[ . 1 . 2]" 1
188 1 44 LEU H 1 44 LEU MD2 5.000 . 6.000 3.894 3.714 4.075 . 0 0 "[ . 1 . 2]" 1
189 1 44 LEU HA 1 44 LEU HB3 3.000 . 3.500 2.485 2.441 2.565 . 0 0 "[ . 1 . 2]" 1
190 1 44 LEU HA 1 44 LEU HB2 3.000 . 3.500 3.017 3.005 3.021 . 0 0 "[ . 1 . 2]" 1
191 1 44 LEU HA 1 44 LEU HG 3.000 . 3.500 2.739 2.627 2.881 . 0 0 "[ . 1 . 2]" 1
192 1 44 LEU HA 1 44 LEU MD2 3.000 . 3.500 2.473 2.347 2.657 . 0 0 "[ . 1 . 2]" 1
193 1 44 LEU HB3 1 44 LEU HG 3.000 . 3.500 2.972 2.958 2.993 . 0 0 "[ . 1 . 2]" 1
194 1 44 LEU HB2 1 44 LEU HG 3.000 . 3.500 2.669 2.618 2.702 . 0 0 "[ . 1 . 2]" 1
195 1 44 LEU HB2 1 44 LEU MD1 3.000 . 3.500 2.070 1.977 2.218 . 0 0 "[ . 1 . 2]" 1
196 1 45 ALA H 1 45 ALA HA 3.000 . 3.500 2.858 2.784 2.945 . 0 0 "[ . 1 . 2]" 1
197 1 45 ALA H 1 45 ALA MB 3.000 . 3.500 2.209 2.039 2.422 . 0 0 "[ . 1 . 2]" 1
198 1 46 LYS H 1 46 LYS HA 3.000 . 3.500 2.660 2.272 2.948 . 0 0 "[ . 1 . 2]" 1
199 1 46 LYS H 1 46 LYS QB 3.000 . 3.500 2.841 2.334 3.124 . 0 0 "[ . 1 . 2]" 1
200 1 46 LYS H 1 46 LYS QG 4.000 . 4.750 2.577 1.970 3.469 . 0 0 "[ . 1 . 2]" 1
201 1 46 LYS HA 1 46 LYS QD 4.000 . 4.750 3.721 2.114 4.249 . 0 0 "[ . 1 . 2]" 1
202 1 46 LYS QB 1 46 LYS QD 3.000 . 3.500 2.078 1.951 2.272 . 0 0 "[ . 1 . 2]" 1
203 1 46 LYS QE 1 46 LYS QG 3.000 . 3.500 2.132 1.964 2.424 . 0 0 "[ . 1 . 2]" 1
204 1 4 ASN HA 1 5 ASN H 4.000 . 4.750 2.228 2.144 2.375 . 0 0 "[ . 1 . 2]" 1
205 1 5 ASN HA 1 6 ASP H 3.000 . 3.500 2.228 2.140 2.405 . 0 0 "[ . 1 . 2]" 1
206 1 5 ASN QB 1 6 ASP H 4.000 . 4.750 3.228 2.393 3.844 . 0 0 "[ . 1 . 2]" 1
207 1 6 ASP H 1 7 ALA H 4.000 . 4.750 4.471 4.208 4.625 . 0 0 "[ . 1 . 2]" 1
208 1 6 ASP HA 1 7 ALA H 4.000 . 4.750 2.169 2.139 2.314 . 0 0 "[ . 1 . 2]" 1
209 1 6 ASP QB 1 7 ALA H 5.000 . 6.000 3.451 2.616 3.844 . 0 0 "[ . 1 . 2]" 1
210 1 7 ALA H 1 8 LEU H 4.000 . 4.750 2.833 1.892 4.612 . 0 0 "[ . 1 . 2]" 1
211 1 7 ALA HA 1 8 LEU H 3.000 . 3.500 3.020 2.215 3.550 0.050 16 0 "[ . 1 . 2]" 1
212 1 7 ALA MB 1 8 LEU H 4.000 . 4.750 3.121 2.262 3.709 . 0 0 "[ . 1 . 2]" 1
213 1 8 LEU H 1 9 SER H 5.000 . 6.000 4.455 4.105 4.583 . 0 0 "[ . 1 . 2]" 1
214 1 8 LEU HA 1 9 SER H 3.000 . 3.500 2.235 2.141 2.363 . 0 0 "[ . 1 . 2]" 1
215 1 8 LEU HB3 1 9 SER H 4.000 . 4.750 3.146 2.706 3.752 . 0 0 "[ . 1 . 2]" 1
216 1 8 LEU HB2 1 9 SER H 4.000 . 4.750 4.264 4.021 4.559 . 0 0 "[ . 1 . 2]" 1
217 1 8 LEU MD1 1 9 SER H 5.000 . 6.000 2.522 1.964 3.127 . 0 0 "[ . 1 . 2]" 1
218 1 8 LEU MD2 1 9 SER H 5.000 . 6.000 4.082 3.919 4.331 . 0 0 "[ . 1 . 2]" 1
219 1 9 SER H 1 10 PRO QD 5.000 . 6.000 4.395 4.375 4.413 . 0 0 "[ . 1 . 2]" 1
220 1 9 SER HA 1 10 PRO QD 3.000 . 3.500 2.120 1.942 2.274 . 0 0 "[ . 1 . 2]" 1
221 1 9 SER QB 1 10 PRO QD 3.000 . 3.500 2.199 1.931 2.490 . 0 0 "[ . 1 . 2]" 1
222 1 11 ALA H 1 12 ILE H 4.000 . 4.750 2.661 2.574 2.774 . 0 0 "[ . 1 . 2]" 1
223 1 11 ALA HA 1 12 ILE H 4.000 . 4.750 3.526 3.487 3.568 . 0 0 "[ . 1 . 2]" 1
224 1 11 ALA MB 1 12 ILE H 4.000 . 4.750 2.646 2.389 2.874 . 0 0 "[ . 1 . 2]" 1
225 1 11 ALA MB 1 12 ILE HA 5.000 . 6.000 3.800 3.690 3.878 . 0 0 "[ . 1 . 2]" 1
226 1 12 ILE H 1 13 ARG H 3.000 . 3.500 2.609 2.540 2.739 . 0 0 "[ . 1 . 2]" 1
227 1 12 ILE HA 1 13 ARG H 4.000 . 4.750 3.539 3.517 3.559 . 0 0 "[ . 1 . 2]" 1
228 1 12 ILE HB 1 13 ARG H 3.000 . 3.500 2.637 2.476 2.755 . 0 0 "[ . 1 . 2]" 1
229 1 12 ILE MG 1 13 ARG H 4.000 . 4.750 3.644 3.519 3.716 . 0 0 "[ . 1 . 2]" 1
230 1 12 ILE MG 1 13 ARG HA 4.000 . 4.750 3.763 3.690 3.842 . 0 0 "[ . 1 . 2]" 1
231 1 13 ARG H 1 14 ARG H 3.000 . 3.500 2.715 2.630 2.793 . 0 0 "[ . 1 . 2]" 1
232 1 13 ARG HA 1 14 ARG H 4.000 . 4.750 3.546 3.519 3.557 . 0 0 "[ . 1 . 2]" 1
233 1 14 ARG H 1 15 LEU H 3.000 . 3.500 2.652 2.541 2.702 . 0 0 "[ . 1 . 2]" 1
234 1 14 ARG HA 1 15 LEU H 4.000 . 4.750 3.536 3.525 3.545 . 0 0 "[ . 1 . 2]" 1
235 1 14 ARG QB 1 15 LEU H 3.000 . 3.500 2.540 2.421 2.597 . 0 0 "[ . 1 . 2]" 1
236 1 14 ARG QG 1 15 LEU H 3.000 . 3.500 3.138 3.132 3.153 . 0 0 "[ . 1 . 2]" 1
237 1 15 LEU H 1 16 LEU H 3.000 . 3.500 2.750 2.695 2.813 . 0 0 "[ . 1 . 2]" 1
238 1 15 LEU HA 1 16 LEU H 4.000 . 4.750 3.549 3.542 3.558 . 0 0 "[ . 1 . 2]" 1
239 1 15 LEU HG 1 16 LEU H 3.000 . 3.500 3.523 3.515 3.537 0.037 13 0 "[ . 1 . 2]" 1
240 1 15 LEU MD1 1 16 LEU H 5.000 . 6.000 4.248 4.193 4.344 . 0 0 "[ . 1 . 2]" 1
241 1 15 LEU MD2 1 16 LEU H 5.000 . 6.000 4.231 4.127 4.285 . 0 0 "[ . 1 . 2]" 1
242 1 15 LEU QB 1 16 LEU H 3.000 . 3.500 2.455 2.360 2.512 . 0 0 "[ . 1 . 2]" 1
243 1 15 LEU QB 1 16 LEU MD2 5.000 . 6.000 4.340 3.937 4.453 . 0 0 "[ . 1 . 2]" 1
244 1 16 LEU H 1 17 ALA H 3.000 . 3.500 2.723 2.623 2.795 . 0 0 "[ . 1 . 2]" 1
245 1 16 LEU H 1 17 ALA MB 5.000 . 6.000 4.344 4.286 4.418 . 0 0 "[ . 1 . 2]" 1
246 1 16 LEU HA 1 17 ALA H 4.000 . 4.750 3.552 3.537 3.560 . 0 0 "[ . 1 . 2]" 1
247 1 16 LEU HB3 1 17 ALA H 3.000 . 3.500 3.311 3.135 3.501 0.001 9 0 "[ . 1 . 2]" 1
248 1 16 LEU HB2 1 17 ALA H 3.000 . 3.500 2.573 2.529 2.646 . 0 0 "[ . 1 . 2]" 1
249 1 16 LEU MD1 1 17 ALA H 5.000 . 6.000 4.490 4.445 4.633 . 0 0 "[ . 1 . 2]" 1
250 1 16 LEU MD2 1 17 ALA H 5.000 . 6.000 4.595 4.518 4.656 . 0 0 "[ . 1 . 2]" 1
251 1 17 ALA H 1 18 GLU H 3.000 . 3.500 2.651 2.647 2.657 . 0 0 "[ . 1 . 2]" 1
252 1 17 ALA HA 1 18 GLU H 3.000 . 3.500 3.490 3.478 3.505 0.005 14 0 "[ . 1 . 2]" 1
253 1 17 ALA MB 1 18 GLU H 4.000 . 4.750 2.800 2.710 2.888 . 0 0 "[ . 1 . 2]" 1
254 1 17 ALA MB 1 18 GLU HA 5.000 . 6.000 3.841 3.766 3.885 . 0 0 "[ . 1 . 2]" 1
255 1 17 ALA MB 1 18 GLU QG 5.000 . 6.000 3.513 3.145 3.800 . 0 0 "[ . 1 . 2]" 1
256 1 18 GLU H 1 19 HIS H 3.000 . 3.500 2.596 2.540 2.643 . 0 0 "[ . 1 . 2]" 1
257 1 18 GLU H 1 19 HIS HD2 5.000 . 6.000 4.556 4.423 5.038 . 0 0 "[ . 1 . 2]" 1
258 1 18 GLU HA 1 19 HIS H 4.000 . 4.750 3.534 3.519 3.543 . 0 0 "[ . 1 . 2]" 1
259 1 18 GLU QB 1 19 HIS H 4.000 . 4.750 2.591 2.523 2.694 . 0 0 "[ . 1 . 2]" 1
260 1 18 GLU QB 1 19 HIS HD2 4.000 . 4.750 3.296 3.095 3.732 . 0 0 "[ . 1 . 2]" 1
261 1 18 GLU QG 1 19 HIS HD2 5.000 . 6.000 5.021 4.711 5.340 . 0 0 "[ . 1 . 2]" 1
262 1 19 HIS H 1 20 ASN H 3.000 . 3.500 2.639 2.606 2.662 . 0 0 "[ . 1 . 2]" 1
263 1 19 HIS H 1 20 ASN HA 5.000 . 6.000 4.685 4.655 4.698 . 0 0 "[ . 1 . 2]" 1
264 1 19 HIS HA 1 20 ASN H 4.000 . 4.750 3.088 3.070 3.129 . 0 0 "[ . 1 . 2]" 1
265 1 19 HIS HB3 1 20 ASN H 5.000 . 6.000 4.433 4.361 4.481 . 0 0 "[ . 1 . 2]" 1
266 1 19 HIS HB2 1 20 ASN H 4.000 . 4.750 3.901 3.848 3.926 . 0 0 "[ . 1 . 2]" 1
267 1 20 ASN H 1 21 LEU H 3.000 . 3.500 2.770 2.748 2.784 . 0 0 "[ . 1 . 2]" 1
268 1 20 ASN HA 1 21 LEU H 3.000 . 3.500 2.925 2.906 2.950 . 0 0 "[ . 1 . 2]" 1
269 1 20 ASN QB 1 21 LEU H 5.000 . 6.000 3.786 3.768 3.808 . 0 0 "[ . 1 . 2]" 1
270 1 21 LEU HA 1 22 ASP H 3.000 . 3.500 2.436 2.413 2.464 . 0 0 "[ . 1 . 2]" 1
271 1 21 LEU HB3 1 22 ASP H 3.000 . 3.500 2.391 2.312 2.459 . 0 0 "[ . 1 . 2]" 1
272 1 21 LEU HB2 1 22 ASP H 4.000 . 4.750 3.805 3.747 3.854 . 0 0 "[ . 1 . 2]" 1
273 1 22 ASP H 1 23 ALA H 5.000 . 6.000 4.272 4.225 4.314 . 0 0 "[ . 1 . 2]" 1
274 1 22 ASP HA 1 23 ALA H 3.000 . 3.500 2.157 2.146 2.168 . 0 0 "[ . 1 . 2]" 1
275 1 22 ASP HB3 1 23 ALA H 4.000 . 4.750 3.968 3.826 4.159 . 0 0 "[ . 1 . 2]" 1
276 1 22 ASP HB2 1 23 ALA H 4.000 . 4.750 4.411 4.318 4.477 . 0 0 "[ . 1 . 2]" 1
277 1 23 ALA H 1 24 SER H 3.000 . 3.500 2.760 2.700 2.809 . 0 0 "[ . 1 . 2]" 1
278 1 23 ALA HA 1 24 SER H 4.000 . 4.750 3.471 3.448 3.491 . 0 0 "[ . 1 . 2]" 1
279 1 23 ALA MB 1 24 SER H 4.000 . 4.750 2.909 2.819 2.993 . 0 0 "[ . 1 . 2]" 1
280 1 23 ALA MB 1 24 SER HA 5.000 . 6.000 3.897 3.812 3.926 . 0 0 "[ . 1 . 2]" 1
281 1 24 SER H 1 25 ALA H 3.000 . 3.500 2.692 2.627 2.741 . 0 0 "[ . 1 . 2]" 1
282 1 24 SER H 1 25 ALA MB 5.000 . 6.000 4.411 4.351 4.455 . 0 0 "[ . 1 . 2]" 1
283 1 24 SER HA 1 25 ALA H 4.000 . 4.750 3.498 3.474 3.521 . 0 0 "[ . 1 . 2]" 1
284 1 24 SER QB 1 25 ALA H 4.000 . 4.750 2.944 2.642 3.554 . 0 0 "[ . 1 . 2]" 1
285 1 25 ALA H 1 26 ILE H 3.000 . 3.500 2.451 2.245 2.728 . 0 0 "[ . 1 . 2]" 1
286 1 25 ALA H 1 26 ILE HG13 4.000 . 4.750 3.630 3.255 3.884 . 0 0 "[ . 1 . 2]" 1
287 1 25 ALA H 1 26 ILE MD 5.000 . 6.000 4.447 3.734 4.918 . 0 0 "[ . 1 . 2]" 1
288 1 25 ALA HA 1 26 ILE H 4.000 . 4.750 3.316 3.007 3.467 . 0 0 "[ . 1 . 2]" 1
289 1 25 ALA MB 1 26 ILE H 4.000 . 4.750 3.166 2.852 3.578 . 0 0 "[ . 1 . 2]" 1
290 1 25 ALA MB 1 26 ILE HA 5.000 . 6.000 4.054 3.904 4.270 . 0 0 "[ . 1 . 2]" 1
291 1 25 ALA MB 1 26 ILE HG13 4.000 . 4.750 2.880 2.753 3.001 . 0 0 "[ . 1 . 2]" 1
292 1 25 ALA MB 1 26 ILE HG12 5.000 . 6.000 3.894 3.612 4.205 . 0 0 "[ . 1 . 2]" 1
293 1 25 ALA MB 1 26 ILE MD 5.000 . 6.000 3.912 3.476 4.158 . 0 0 "[ . 1 . 2]" 1
294 1 26 ILE H 1 27 LYS H 5.000 . 6.000 4.401 3.982 4.575 . 0 0 "[ . 1 . 2]" 1
295 1 26 ILE HA 1 27 LYS H 2.500 . 2.800 2.192 2.143 2.296 . 0 0 "[ . 1 . 2]" 1
296 1 26 ILE HA 1 27 LYS QB 4.000 . 4.750 4.170 4.086 4.236 . 0 0 "[ . 1 . 2]" 1
297 1 26 ILE HB 1 27 LYS H 4.000 . 4.750 4.020 3.694 4.338 . 0 0 "[ . 1 . 2]" 1
298 1 26 ILE MG 1 27 LYS H 4.000 . 4.750 2.404 2.026 3.024 . 0 0 "[ . 1 . 2]" 1
299 1 26 ILE MG 1 27 LYS HA 5.000 . 6.000 3.988 3.775 4.248 . 0 0 "[ . 1 . 2]" 1
300 1 27 LYS HA 1 28 GLY H 2.500 . 2.800 2.210 2.176 2.269 . 0 0 "[ . 1 . 2]" 1
301 1 27 LYS QB 1 28 GLY H 3.000 . 3.500 3.038 2.901 3.122 . 0 0 "[ . 1 . 2]" 1
302 1 27 LYS QG 1 28 GLY H 4.000 . 4.750 3.596 3.234 4.233 . 0 0 "[ . 1 . 2]" 1
303 1 28 GLY QA 1 29 THR H 3.000 . 3.500 2.126 2.090 2.173 . 0 0 "[ . 1 . 2]" 1
304 1 28 GLY QA 1 29 THR MG 5.000 . 6.000 3.646 3.225 4.139 . 0 0 "[ . 1 . 2]" 1
305 1 29 THR H 1 30 GLY H 3.000 . 3.500 2.483 1.981 2.605 . 0 0 "[ . 1 . 2]" 1
306 1 29 THR HA 1 30 GLY H 4.000 . 4.750 3.047 2.953 3.420 . 0 0 "[ . 1 . 2]" 1
307 1 29 THR HB 1 30 GLY H 5.000 . 6.000 4.436 4.097 4.590 . 0 0 "[ . 1 . 2]" 1
308 1 29 THR MG 1 30 GLY H 5.000 . 6.000 3.953 2.500 4.461 . 0 0 "[ . 1 . 2]" 1
309 1 30 GLY H 1 31 VAL H 4.000 . 4.750 4.492 4.375 4.628 . 0 0 "[ . 1 . 2]" 1
310 1 30 GLY QA 1 31 VAL H 3.000 . 3.500 2.277 2.248 2.286 . 0 0 "[ . 1 . 2]" 1
311 1 30 GLY QA 1 31 VAL MG2 5.000 . 6.000 3.470 3.374 3.540 . 0 0 "[ . 1 . 2]" 1
312 1 31 VAL HA 1 32 GLY H 3.000 . 3.500 2.257 2.207 2.300 . 0 0 "[ . 1 . 2]" 1
313 1 31 VAL HB 1 32 GLY H 5.000 . 6.000 4.426 4.394 4.456 . 0 0 "[ . 1 . 2]" 1
314 1 31 VAL MG1 1 32 GLY H 5.000 . 6.000 3.405 3.191 3.563 . 0 0 "[ . 1 . 2]" 1
315 1 31 VAL MG1 1 32 GLY QA 5.000 . 6.000 3.510 3.406 3.620 . 0 0 "[ . 1 . 2]" 1
316 1 31 VAL MG2 1 32 GLY H 5.000 . 6.000 4.310 4.283 4.336 . 0 0 "[ . 1 . 2]" 1
317 1 32 GLY H 1 33 GLY H 4.000 . 4.750 2.204 2.150 2.377 . 0 0 "[ . 1 . 2]" 1
318 1 32 GLY QA 1 33 GLY H 3.000 . 3.500 2.935 2.931 2.951 . 0 0 "[ . 1 . 2]" 1
319 1 33 GLY H 1 34 ARG H 3.000 . 3.500 2.181 2.142 2.276 . 0 0 "[ . 1 . 2]" 1
320 1 33 GLY QA 1 34 ARG H 4.000 . 4.750 2.900 2.887 2.925 . 0 0 "[ . 1 . 2]" 1
321 1 34 ARG H 1 35 LEU H 4.000 . 4.750 4.614 4.509 4.639 . 0 0 "[ . 1 . 2]" 1
322 1 34 ARG HA 1 35 LEU H 2.500 . 2.800 2.294 2.182 2.451 . 0 0 "[ . 1 . 2]" 1
323 1 34 ARG QB 1 35 LEU H 3.000 . 3.500 2.685 2.283 3.116 . 0 0 "[ . 1 . 2]" 1
324 1 34 ARG QD 1 35 LEU H 5.000 . 6.000 4.967 4.542 5.348 . 0 0 "[ . 1 . 2]" 1
325 1 35 LEU H 1 36 THR H 5.000 . 6.000 4.588 4.468 4.622 . 0 0 "[ . 1 . 2]" 1
326 1 35 LEU HA 1 36 THR H 3.000 . 3.500 2.219 2.151 2.351 . 0 0 "[ . 1 . 2]" 1
327 1 35 LEU HA 1 36 THR MG 5.000 . 6.000 4.184 3.009 4.435 . 0 0 "[ . 1 . 2]" 1
328 1 35 LEU HG 1 36 THR H 4.000 . 4.750 4.566 3.196 4.766 0.016 12 0 "[ . 1 . 2]" 1
329 1 35 LEU MD1 1 36 THR H 5.000 . 6.000 2.679 2.241 4.632 . 0 0 "[ . 1 . 2]" 1
330 1 35 LEU MD2 1 36 THR H 5.000 . 6.000 4.273 3.114 4.768 . 0 0 "[ . 1 . 2]" 1
331 1 35 LEU QB 1 36 THR H 4.000 . 4.750 3.051 2.544 3.570 . 0 0 "[ . 1 . 2]" 1
332 1 36 THR HA 1 37 ARG H 3.000 . 3.500 2.361 2.288 2.574 . 0 0 "[ . 1 . 2]" 1
333 1 36 THR HB 1 37 ARG H 3.000 . 3.500 2.647 2.320 2.813 . 0 0 "[ . 1 . 2]" 1
334 1 36 THR MG 1 37 ARG H 5.000 . 6.000 3.276 3.082 3.882 . 0 0 "[ . 1 . 2]" 1
335 1 37 ARG H 1 38 GLU H 3.000 . 3.500 2.762 2.709 2.812 . 0 0 "[ . 1 . 2]" 1
336 1 37 ARG HA 1 38 GLU H 4.000 . 4.750 3.478 3.460 3.505 . 0 0 "[ . 1 . 2]" 1
337 1 37 ARG QB 1 38 GLU H 3.000 . 3.500 2.844 2.708 2.939 . 0 0 "[ . 1 . 2]" 1
338 1 37 ARG QG 1 38 GLU H 4.000 . 4.750 4.089 3.854 4.235 . 0 0 "[ . 1 . 2]" 1
339 1 37 ARG QD 1 38 GLU H 5.000 . 6.000 4.990 4.199 5.338 . 0 0 "[ . 1 . 2]" 1
340 1 38 GLU H 1 39 ASP H 3.000 . 3.500 2.578 2.510 2.658 . 0 0 "[ . 1 . 2]" 1
341 1 38 GLU HA 1 39 ASP H 4.000 . 4.750 3.531 3.506 3.546 . 0 0 "[ . 1 . 2]" 1
342 1 38 GLU QB 1 39 ASP H 4.000 . 4.750 2.628 2.473 2.819 . 0 0 "[ . 1 . 2]" 1
343 1 38 GLU QG 1 39 ASP H 5.000 . 6.000 4.219 3.813 4.514 . 0 0 "[ . 1 . 2]" 1
344 1 39 ASP H 1 40 VAL H 3.000 . 3.500 2.555 2.495 2.636 . 0 0 "[ . 1 . 2]" 1
345 1 39 ASP H 1 40 VAL MG2 5.000 . 6.000 3.769 3.694 3.920 . 0 0 "[ . 1 . 2]" 1
346 1 39 ASP HA 1 40 VAL H 3.000 . 3.500 3.518 3.508 3.532 0.032 10 0 "[ . 1 . 2]" 1
347 1 39 ASP HB3 1 40 VAL H 4.000 . 4.750 3.831 3.567 3.945 . 0 0 "[ . 1 . 2]" 1
348 1 39 ASP HB3 1 40 VAL MG2 5.000 . 6.000 4.327 3.995 4.473 . 0 0 "[ . 1 . 2]" 1
349 1 39 ASP HB2 1 40 VAL H 3.000 . 3.500 2.656 2.525 2.747 . 0 0 "[ . 1 . 2]" 1
350 1 39 ASP HB2 1 40 VAL MG2 4.000 . 4.750 3.089 2.917 3.303 . 0 0 "[ . 1 . 2]" 1
351 1 40 VAL H 1 41 GLU H 3.000 . 3.500 2.721 2.651 2.858 . 0 0 "[ . 1 . 2]" 1
352 1 40 VAL HA 1 41 GLU H 4.000 . 4.750 3.563 3.556 3.567 . 0 0 "[ . 1 . 2]" 1
353 1 40 VAL HB 1 41 GLU H 3.000 . 3.500 2.349 2.254 2.433 . 0 0 "[ . 1 . 2]" 1
354 1 40 VAL HB 1 41 GLU HA 5.000 . 6.000 4.103 4.035 4.156 . 0 0 "[ . 1 . 2]" 1
355 1 40 VAL MG1 1 41 GLU H 4.000 . 4.750 3.432 3.298 3.562 . 0 0 "[ . 1 . 2]" 1
356 1 40 VAL MG1 1 41 GLU HA 5.000 . 6.000 3.578 3.454 3.740 . 0 0 "[ . 1 . 2]" 1
357 1 40 VAL MG2 1 41 GLU H 5.000 . 6.000 3.602 3.505 3.675 . 0 0 "[ . 1 . 2]" 1
358 1 41 GLU H 1 42 LYS H 3.000 . 3.500 2.628 2.565 2.692 . 0 0 "[ . 1 . 2]" 1
359 1 41 GLU HA 1 42 LYS H 4.000 . 4.750 3.514 3.494 3.533 . 0 0 "[ . 1 . 2]" 1
360 1 41 GLU QB 1 42 LYS H 3.000 . 3.500 2.689 2.593 2.792 . 0 0 "[ . 1 . 2]" 1
361 1 41 GLU QG 1 42 LYS H 4.000 . 4.750 4.139 3.995 4.234 . 0 0 "[ . 1 . 2]" 1
362 1 42 LYS H 1 43 HIS H 3.000 . 3.500 2.604 2.546 2.703 . 0 0 "[ . 1 . 2]" 1
363 1 42 LYS HA 1 43 HIS H 4.000 . 4.750 3.528 3.496 3.540 . 0 0 "[ . 1 . 2]" 1
364 1 42 LYS QB 1 43 HIS H 4.000 . 4.750 2.770 2.602 3.234 . 0 0 "[ . 1 . 2]" 1
365 1 43 HIS H 1 44 LEU H 3.000 . 3.500 2.669 2.605 2.758 . 0 0 "[ . 1 . 2]" 1
366 1 43 HIS HA 1 44 LEU H 4.000 . 4.750 3.510 3.481 3.553 . 0 0 "[ . 1 . 2]" 1
367 1 43 HIS HB3 1 44 LEU H 3.000 . 3.500 2.733 2.456 2.892 . 0 0 "[ . 1 . 2]" 1
368 1 43 HIS HB3 1 44 LEU HG 4.000 . 4.750 3.170 2.927 3.478 . 0 0 "[ . 1 . 2]" 1
369 1 43 HIS HB2 1 44 LEU H 4.000 . 4.750 3.890 3.769 3.968 . 0 0 "[ . 1 . 2]" 1
370 1 43 HIS HD2 1 44 LEU H 5.000 . 6.000 4.152 3.678 4.467 . 0 0 "[ . 1 . 2]" 1
371 1 43 HIS HD2 1 44 LEU HA 4.000 . 4.750 3.455 2.985 3.824 . 0 0 "[ . 1 . 2]" 1
372 1 43 HIS HD2 1 44 LEU HG 4.000 . 4.750 3.570 3.381 3.674 . 0 0 "[ . 1 . 2]" 1
373 1 43 HIS HD2 1 44 LEU MD1 5.000 . 6.000 4.978 4.801 4.999 . 0 0 "[ . 1 . 2]" 1
374 1 43 HIS HD2 1 44 LEU MD2 4.000 . 4.750 3.630 3.279 3.956 . 0 0 "[ . 1 . 2]" 1
375 1 44 LEU H 1 45 ALA H 3.000 . 3.500 2.430 2.285 2.664 . 0 0 "[ . 1 . 2]" 1
376 1 44 LEU H 1 45 ALA MB 5.000 . 6.000 4.109 3.895 4.331 . 0 0 "[ . 1 . 2]" 1
377 1 44 LEU HA 1 45 ALA H 4.000 . 4.750 3.482 3.363 3.540 . 0 0 "[ . 1 . 2]" 1
378 1 44 LEU HB3 1 45 ALA H 4.000 . 4.750 3.838 3.465 4.207 . 0 0 "[ . 1 . 2]" 1
379 1 44 LEU HB2 1 45 ALA H 3.000 . 3.500 2.888 2.613 3.345 . 0 0 "[ . 1 . 2]" 1
380 1 44 LEU HG 1 45 ALA H 4.000 . 4.750 4.493 4.331 4.741 . 0 0 "[ . 1 . 2]" 1
381 1 44 LEU MD1 1 45 ALA H 5.000 . 6.000 4.377 4.061 4.738 . 0 0 "[ . 1 . 2]" 1
382 1 45 ALA H 1 46 LYS H 3.000 . 3.500 2.769 2.405 3.135 . 0 0 "[ . 1 . 2]" 1
383 1 45 ALA HA 1 46 LYS H 3.000 . 3.500 3.232 2.757 3.511 0.011 10 0 "[ . 1 . 2]" 1
384 1 45 ALA MB 1 46 LYS H 4.000 . 4.750 3.150 2.730 3.700 . 0 0 "[ . 1 . 2]" 1
385 1 46 LYS H 1 47 ALA H 3.000 . 3.500 2.563 2.045 3.402 . 0 0 "[ . 1 . 2]" 1
386 1 46 LYS HA 1 47 ALA H 3.000 . 3.500 3.123 2.246 3.503 0.003 17 0 "[ . 1 . 2]" 1
387 1 46 LYS QB 1 47 ALA H 5.000 . 6.000 3.618 2.732 4.054 . 0 0 "[ . 1 . 2]" 1
388 1 11 ALA HA 1 13 ARG H 5.000 . 6.000 4.460 4.270 4.693 . 0 0 "[ . 1 . 2]" 1
389 1 11 ALA MB 1 13 ARG H 5.000 . 6.000 4.569 4.406 4.735 . 0 0 "[ . 1 . 2]" 1
390 1 12 ILE H 1 14 ARG H 5.000 . 6.000 4.235 4.115 4.385 . 0 0 "[ . 1 . 2]" 1
391 1 12 ILE HA 1 14 ARG H 5.000 . 6.000 4.520 4.219 4.622 . 0 0 "[ . 1 . 2]" 1
392 1 12 ILE HB 1 14 ARG H 5.000 . 6.000 5.139 4.965 5.237 . 0 0 "[ . 1 . 2]" 1
393 1 13 ARG HA 1 15 LEU H 5.000 . 6.000 4.558 4.504 4.651 . 0 0 "[ . 1 . 2]" 1
394 1 14 ARG H 1 16 LEU H 4.000 . 4.750 4.144 4.029 4.243 . 0 0 "[ . 1 . 2]" 1
395 1 14 ARG HA 1 16 LEU H 5.000 . 6.000 4.531 4.464 4.618 . 0 0 "[ . 1 . 2]" 1
396 1 17 ALA H 1 19 HIS H 4.000 . 4.750 4.330 4.189 4.414 . 0 0 "[ . 1 . 2]" 1
397 1 17 ALA MB 1 19 HIS H 5.000 . 6.000 4.690 4.583 4.765 . 0 0 "[ . 1 . 2]" 1
398 1 18 GLU HA 1 20 ASN H 4.000 . 4.750 3.742 3.692 3.769 . 0 0 "[ . 1 . 2]" 1
399 1 19 HIS HB3 1 21 LEU HB2 4.000 . 4.750 3.899 3.628 4.072 . 0 0 "[ . 1 . 2]" 1
400 1 19 HIS HB3 1 21 LEU MD1 4.000 . 4.750 3.675 3.529 3.829 . 0 0 "[ . 1 . 2]" 1
401 1 19 HIS HB3 1 21 LEU MD2 5.000 . 6.000 4.576 4.376 4.764 . 0 0 "[ . 1 . 2]" 1
402 1 19 HIS HB2 1 21 LEU HB2 3.000 . 3.500 2.740 2.642 2.836 . 0 0 "[ . 1 . 2]" 1
403 1 19 HIS HB2 1 21 LEU MD1 4.000 . 4.750 3.350 3.220 3.509 . 0 0 "[ . 1 . 2]" 1
404 1 19 HIS HD2 1 21 LEU MD1 5.000 . 6.000 4.625 4.412 4.889 . 0 0 "[ . 1 . 2]" 1
405 1 22 ASP HB3 1 24 SER H 4.000 . 4.750 3.130 2.973 3.488 . 0 0 "[ . 1 . 2]" 1
406 1 22 ASP HB2 1 24 SER H 4.000 . 4.750 4.451 4.359 4.519 . 0 0 "[ . 1 . 2]" 1
407 1 23 ALA H 1 25 ALA H 5.000 . 6.000 4.408 4.357 4.500 . 0 0 "[ . 1 . 2]" 1
408 1 23 ALA HA 1 25 ALA H 4.000 . 4.750 3.872 3.640 4.020 . 0 0 "[ . 1 . 2]" 1
409 1 23 ALA HA 1 25 ALA MB 5.000 . 6.000 4.798 4.562 4.996 . 0 0 "[ . 1 . 2]" 1
410 1 24 SER HA 1 26 ILE H 4.000 . 4.750 3.918 3.604 4.282 . 0 0 "[ . 1 . 2]" 1
411 1 26 ILE MG 1 28 GLY H 5.000 . 6.000 4.734 4.506 4.958 . 0 0 "[ . 1 . 2]" 1
412 1 26 ILE MG 1 28 GLY QA 5.000 . 6.000 3.969 3.882 4.125 . 0 0 "[ . 1 . 2]" 1
413 1 28 GLY QA 1 30 GLY H 4.000 . 4.750 3.232 3.131 3.351 . 0 0 "[ . 1 . 2]" 1
414 1 32 GLY QA 1 34 ARG H 5.000 . 6.000 3.739 3.525 3.807 . 0 0 "[ . 1 . 2]" 1
415 1 34 ARG QD 1 36 THR MG 5.000 . 6.000 4.383 3.434 4.468 . 0 0 "[ . 1 . 2]" 1
416 1 36 THR HA 1 38 GLU H 4.000 . 4.750 4.084 4.021 4.233 . 0 0 "[ . 1 . 2]" 1
417 1 36 THR HB 1 38 GLU H 4.000 . 4.750 2.435 2.299 3.412 . 0 0 "[ . 1 . 2]" 1
418 1 36 THR MG 1 38 GLU H 4.000 . 4.750 3.960 3.904 3.989 . 0 0 "[ . 1 . 2]" 1
419 1 37 ARG H 1 39 ASP H 5.000 . 6.000 4.388 4.193 4.521 . 0 0 "[ . 1 . 2]" 1
420 1 37 ARG HA 1 39 ASP H 5.000 . 6.000 4.339 4.224 4.467 . 0 0 "[ . 1 . 2]" 1
421 1 38 GLU H 1 40 VAL H 5.000 . 6.000 4.016 3.932 4.105 . 0 0 "[ . 1 . 2]" 1
422 1 38 GLU H 1 40 VAL MG2 5.000 . 6.000 4.539 4.356 4.731 . 0 0 "[ . 1 . 2]" 1
423 1 39 ASP H 1 41 GLU H 5.000 . 6.000 4.303 4.221 4.387 . 0 0 "[ . 1 . 2]" 1
424 1 40 VAL H 1 42 LYS H 4.000 . 4.750 3.923 3.856 4.054 . 0 0 "[ . 1 . 2]" 1
425 1 40 VAL HA 1 42 LYS H 5.000 . 6.000 4.376 4.203 4.512 . 0 0 "[ . 1 . 2]" 1
426 1 40 VAL HB 1 42 LYS H 4.000 . 4.750 4.753 4.731 4.761 0.011 5 0 "[ . 1 . 2]" 1
427 1 41 GLU H 1 43 HIS H 5.000 . 6.000 4.186 4.060 4.300 . 0 0 "[ . 1 . 2]" 1
428 1 41 GLU HA 1 43 HIS H 5.000 . 6.000 4.376 4.177 4.554 . 0 0 "[ . 1 . 2]" 1
429 1 42 LYS HA 1 44 LEU H 5.000 . 6.000 4.191 3.983 4.578 . 0 0 "[ . 1 . 2]" 1
430 1 43 HIS H 1 45 ALA H 4.000 . 4.750 4.010 3.809 4.239 . 0 0 "[ . 1 . 2]" 1
431 1 43 HIS HA 1 45 ALA H 5.000 . 6.000 4.283 3.860 4.607 . 0 0 "[ . 1 . 2]" 1
432 1 44 LEU H 1 46 LYS H 4.000 . 4.750 4.229 3.782 4.617 . 0 0 "[ . 1 . 2]" 1
433 1 44 LEU HA 1 46 LYS H 4.000 . 4.750 3.878 3.443 4.448 . 0 0 "[ . 1 . 2]" 1
434 1 44 LEU HA 1 46 LYS QG 4.000 . 4.750 3.941 3.276 4.234 . 0 0 "[ . 1 . 2]" 1
435 1 9 SER H 1 12 ILE H 5.000 . 6.000 4.001 3.719 4.365 . 0 0 "[ . 1 . 2]" 1
436 1 9 SER H 1 12 ILE HB 4.000 . 4.750 2.426 2.159 2.888 . 0 0 "[ . 1 . 2]" 1
437 1 9 SER QB 1 12 ILE H 5.000 . 6.000 2.618 2.323 3.611 . 0 0 "[ . 1 . 2]" 1
438 1 9 SER QB 1 12 ILE MD 5.000 . 6.000 3.488 3.177 4.453 . 0 0 "[ . 1 . 2]" 1
439 1 9 SER QB 1 12 ILE QG 5.000 . 6.000 2.005 1.770 3.039 0.030 16 0 "[ . 1 . 2]" 1
440 1 10 PRO HA 1 13 ARG H 4.000 . 4.750 3.654 3.543 3.853 . 0 0 "[ . 1 . 2]" 1
441 1 10 PRO HA 1 13 ARG QB 3.000 . 3.500 2.836 2.609 3.123 . 0 0 "[ . 1 . 2]" 1
442 1 10 PRO HA 1 13 ARG QG 4.000 . 4.750 3.540 2.711 4.045 . 0 0 "[ . 1 . 2]" 1
443 1 10 PRO HA 1 13 ARG QD 5.000 . 6.000 4.049 2.655 5.349 . 0 0 "[ . 1 . 2]" 1
444 1 11 ALA MB 1 14 ARG H 5.000 . 6.000 4.795 4.624 4.914 . 0 0 "[ . 1 . 2]" 1
445 1 12 ILE HA 1 15 LEU H 3.000 . 3.500 3.470 3.291 3.515 0.015 10 0 "[ . 1 . 2]" 1
446 1 12 ILE HA 1 15 LEU MD1 5.000 . 6.000 5.013 5.002 5.024 . 0 0 "[ . 1 . 2]" 1
447 1 12 ILE HA 1 15 LEU MD2 5.000 . 6.000 3.085 3.029 3.216 . 0 0 "[ . 1 . 2]" 1
448 1 12 ILE HA 1 15 LEU QB 3.000 . 3.500 2.397 2.346 2.469 . 0 0 "[ . 1 . 2]" 1
449 1 12 ILE MG 1 15 LEU H 5.000 . 6.000 4.642 4.426 4.729 . 0 0 "[ . 1 . 2]" 1
450 1 13 ARG HA 1 16 LEU H 3.000 . 3.500 3.526 3.514 3.539 0.039 6 0 "[ . 1 . 2]" 1
451 1 13 ARG HA 1 16 LEU HB3 4.000 . 4.750 4.201 4.079 4.320 . 0 0 "[ . 1 . 2]" 1
452 1 13 ARG HA 1 16 LEU HB2 3.000 . 3.500 2.622 2.544 2.706 . 0 0 "[ . 1 . 2]" 1
453 1 13 ARG HA 1 16 LEU MD1 4.000 . 4.750 2.973 2.810 3.233 . 0 0 "[ . 1 . 2]" 1
454 1 13 ARG HA 1 16 LEU MD2 5.000 . 6.000 4.998 4.942 5.009 . 0 0 "[ . 1 . 2]" 1
455 1 14 ARG H 1 17 ALA H 4.000 . 4.750 4.687 4.617 4.747 . 0 0 "[ . 1 . 2]" 1
456 1 14 ARG H 1 17 ALA MB 5.000 . 6.000 4.649 4.471 4.781 . 0 0 "[ . 1 . 2]" 1
457 1 14 ARG HA 1 17 ALA H 4.000 . 4.750 3.555 3.427 3.662 . 0 0 "[ . 1 . 2]" 1
458 1 14 ARG HA 1 17 ALA MB 4.000 . 4.750 2.679 2.473 2.943 . 0 0 "[ . 1 . 2]" 1
459 1 15 LEU HA 1 18 GLU H 4.000 . 4.750 3.553 3.506 3.621 . 0 0 "[ . 1 . 2]" 1
460 1 15 LEU HA 1 18 GLU QB 4.000 . 4.750 2.702 2.493 2.979 . 0 0 "[ . 1 . 2]" 1
461 1 16 LEU HA 1 19 HIS HB3 5.000 . 6.000 5.079 4.698 5.283 . 0 0 "[ . 1 . 2]" 1
462 1 16 LEU MD2 1 19 HIS HD2 5.000 . 6.000 4.551 3.902 4.875 . 0 0 "[ . 1 . 2]" 1
463 1 17 ALA HA 1 20 ASN H 4.000 . 4.750 3.562 3.505 3.616 . 0 0 "[ . 1 . 2]" 1
464 1 18 GLU HA 1 21 LEU H 5.000 . 6.000 6.029 6.017 6.046 0.046 10 0 "[ . 1 . 2]" 1
465 1 22 ASP HB3 1 25 ALA H 4.000 . 4.750 2.913 2.695 3.230 . 0 0 "[ . 1 . 2]" 1
466 1 22 ASP HB3 1 25 ALA MB 4.000 . 4.750 3.201 2.985 3.471 . 0 0 "[ . 1 . 2]" 1
467 1 22 ASP HB2 1 25 ALA H 5.000 . 6.000 4.585 4.344 4.908 . 0 0 "[ . 1 . 2]" 1
468 1 22 ASP HB2 1 25 ALA MB 5.000 . 6.000 4.335 3.971 4.721 . 0 0 "[ . 1 . 2]" 1
469 1 23 ALA HA 1 26 ILE H 4.000 . 4.750 3.156 2.790 3.691 . 0 0 "[ . 1 . 2]" 1
470 1 23 ALA HA 1 26 ILE HG12 5.000 . 6.000 4.501 4.228 4.755 . 0 0 "[ . 1 . 2]" 1
471 1 23 ALA HA 1 26 ILE MG 4.000 . 4.750 3.966 3.960 3.971 . 0 0 "[ . 1 . 2]" 1
472 1 23 ALA HA 1 26 ILE MD 4.000 . 4.750 2.378 1.967 2.857 . 0 0 "[ . 1 . 2]" 1
473 1 23 ALA MB 1 26 ILE MD 5.000 . 6.000 3.516 3.146 3.871 . 0 0 "[ . 1 . 2]" 1
474 1 30 GLY H 1 33 GLY QA 5.000 . 6.000 3.350 3.077 3.976 . 0 0 "[ . 1 . 2]" 1
475 1 31 VAL H 1 34 ARG QD 5.000 . 6.000 2.980 2.196 3.713 . 0 0 "[ . 1 . 2]" 1
476 1 31 VAL MG1 1 34 ARG QD 5.000 . 6.000 4.159 3.725 4.459 . 0 0 "[ . 1 . 2]" 1
477 1 31 VAL MG2 1 34 ARG QD 5.000 . 6.000 3.708 3.137 4.386 . 0 0 "[ . 1 . 2]" 1
478 1 36 THR H 1 39 ASP H 4.000 . 4.750 3.272 2.869 3.384 . 0 0 "[ . 1 . 2]" 1
479 1 36 THR H 1 39 ASP HB3 4.000 . 4.750 3.912 3.518 4.222 . 0 0 "[ . 1 . 2]" 1
480 1 36 THR H 1 39 ASP HB2 3.000 . 3.500 2.508 2.177 2.786 . 0 0 "[ . 1 . 2]" 1
481 1 37 ARG H 1 40 VAL MG2 5.000 . 6.000 4.129 3.979 4.295 . 0 0 "[ . 1 . 2]" 1
482 1 37 ARG HA 1 40 VAL H 4.000 . 4.750 3.406 3.305 3.531 . 0 0 "[ . 1 . 2]" 1
483 1 37 ARG HA 1 40 VAL HB 3.000 . 3.500 2.839 2.564 3.158 . 0 0 "[ . 1 . 2]" 1
484 1 37 ARG HA 1 40 VAL MG2 4.000 . 4.750 2.585 2.202 2.767 . 0 0 "[ . 1 . 2]" 1
485 1 38 GLU HA 1 41 GLU H 4.000 . 4.750 3.751 3.584 3.937 . 0 0 "[ . 1 . 2]" 1
486 1 38 GLU HA 1 41 GLU QB 3.000 . 3.500 2.999 2.822 3.119 . 0 0 "[ . 1 . 2]" 1
487 1 38 GLU HA 1 41 GLU QG 4.000 . 4.750 3.788 3.441 4.210 . 0 0 "[ . 1 . 2]" 1
488 1 39 ASP HA 1 42 LYS H 4.000 . 4.750 3.597 3.475 3.721 . 0 0 "[ . 1 . 2]" 1
489 1 39 ASP HA 1 42 LYS QB 3.000 . 3.500 2.496 2.352 2.900 . 0 0 "[ . 1 . 2]" 1
490 1 40 VAL HA 1 43 HIS H 4.000 . 4.750 3.584 3.478 3.664 . 0 0 "[ . 1 . 2]" 1
491 1 40 VAL HA 1 43 HIS HB3 3.000 . 3.500 3.177 2.915 3.385 . 0 0 "[ . 1 . 2]" 1
492 1 40 VAL HA 1 43 HIS HB2 3.000 . 3.500 3.495 3.468 3.507 0.007 7 0 "[ . 1 . 2]" 1
493 1 40 VAL HA 1 43 HIS HD2 5.000 . 6.000 5.743 5.455 5.995 . 0 0 "[ . 1 . 2]" 1
494 1 40 VAL MG1 1 43 HIS HB3 5.000 . 6.000 3.976 3.795 4.141 . 0 0 "[ . 1 . 2]" 1
495 1 41 GLU H 1 44 LEU MD1 5.000 . 6.000 4.162 3.925 4.527 . 0 0 "[ . 1 . 2]" 1
496 1 41 GLU HA 1 44 LEU H 4.000 . 4.750 3.544 3.435 3.711 . 0 0 "[ . 1 . 2]" 1
497 1 41 GLU HA 1 44 LEU HB3 4.000 . 4.750 4.712 4.441 4.753 0.003 2 0 "[ . 1 . 2]" 1
498 1 41 GLU HA 1 44 LEU HB2 3.000 . 3.500 3.072 2.804 3.157 . 0 0 "[ . 1 . 2]" 1
499 1 41 GLU HA 1 44 LEU HG 4.000 . 4.750 4.161 3.884 4.386 . 0 0 "[ . 1 . 2]" 1
500 1 41 GLU HA 1 44 LEU MD1 4.000 . 4.750 2.279 1.987 2.489 . 0 0 "[ . 1 . 2]" 1
501 1 41 GLU HA 1 44 LEU MD2 5.000 . 6.000 4.915 4.720 4.999 . 0 0 "[ . 1 . 2]" 1
502 1 42 LYS HA 1 45 ALA H 4.000 . 4.750 3.256 3.102 3.569 . 0 0 "[ . 1 . 2]" 1
503 1 42 LYS HA 1 45 ALA MB 3.000 . 3.500 2.565 2.187 2.917 . 0 0 "[ . 1 . 2]" 1
504 1 43 HIS HA 1 46 LYS H 4.000 . 4.750 4.077 3.365 4.753 0.003 7 0 "[ . 1 . 2]" 1
505 1 8 LEU HB3 1 12 ILE HB 4.000 . 4.750 4.572 4.214 4.755 0.005 3 0 "[ . 1 . 2]" 1
506 1 10 PRO HA 1 14 ARG H 5.000 . 6.000 4.224 3.837 4.731 . 0 0 "[ . 1 . 2]" 1
507 1 12 ILE HA 1 16 LEU H 4.000 . 4.750 3.806 3.733 3.924 . 0 0 "[ . 1 . 2]" 1
508 1 12 ILE MG 1 16 LEU H 5.000 . 6.000 3.635 3.540 3.737 . 0 0 "[ . 1 . 2]" 1
509 1 12 ILE MG 1 16 LEU HG 3.000 . 3.500 2.317 2.229 2.466 . 0 0 "[ . 1 . 2]" 1
510 1 12 ILE MG 1 16 LEU MD2 4.000 . 4.750 3.295 3.246 3.301 . 0 0 "[ . 1 . 2]" 1
511 1 13 ARG HA 1 17 ALA H 4.000 . 4.750 3.908 3.838 4.029 . 0 0 "[ . 1 . 2]" 1
512 1 13 ARG HA 1 17 ALA MB 5.000 . 6.000 4.486 4.357 4.684 . 0 0 "[ . 1 . 2]" 1
513 1 14 ARG HA 1 18 GLU H 5.000 . 6.000 4.248 4.195 4.300 . 0 0 "[ . 1 . 2]" 1
514 1 15 LEU HA 1 19 HIS HD2 4.000 . 4.750 3.723 3.580 4.006 . 0 0 "[ . 1 . 2]" 1
515 1 15 LEU MD1 1 19 HIS HD2 4.000 . 4.750 1.988 1.872 2.115 . 0 0 "[ . 1 . 2]" 1
516 1 15 LEU MD1 1 19 HIS HE1 5.000 . 6.000 4.069 3.915 4.362 . 0 0 "[ . 1 . 2]" 1
517 1 15 LEU MD2 1 19 HIS HD2 5.000 . 6.000 3.856 3.519 3.950 . 0 0 "[ . 1 . 2]" 1
518 1 15 LEU QB 1 19 HIS HD2 4.000 . 4.750 4.228 4.102 4.244 . 0 0 "[ . 1 . 2]" 1
519 1 17 ALA HA 1 21 LEU H 4.000 . 4.750 3.880 3.786 3.963 . 0 0 "[ . 1 . 2]" 1
520 1 21 LEU MD1 1 25 ALA MB 5.000 . 6.000 4.169 4.165 4.171 . 0 0 "[ . 1 . 2]" 1
521 1 21 LEU MD2 1 25 ALA MB 5.000 . 6.000 3.384 3.181 3.490 . 0 0 "[ . 1 . 2]" 1
522 1 22 ASP H 1 26 ILE MD 5.000 . 6.000 3.695 3.277 4.188 . 0 0 "[ . 1 . 2]" 1
523 1 29 THR HA 1 33 GLY H 4.000 . 4.750 4.511 4.183 4.768 0.018 16 0 "[ . 1 . 2]" 1
524 1 30 GLY H 1 34 ARG QB 4.000 . 4.750 4.039 3.552 4.282 . 0 0 "[ . 1 . 2]" 1
525 1 30 GLY QA 1 34 ARG H 5.000 . 6.000 3.194 3.041 3.510 . 0 0 "[ . 1 . 2]" 1
526 1 30 GLY QA 1 34 ARG QB 4.000 . 4.750 3.236 2.364 3.779 . 0 0 "[ . 1 . 2]" 1
527 1 30 GLY QA 1 34 ARG QG 4.000 . 4.750 2.753 1.788 3.789 0.012 2 0 "[ . 1 . 2]" 1
528 1 35 LEU HA 1 39 ASP HB2 4.000 . 4.750 3.622 3.407 3.839 . 0 0 "[ . 1 . 2]" 1
529 1 35 LEU MD1 1 39 ASP HB3 4.000 . 4.750 2.818 2.431 3.787 . 0 0 "[ . 1 . 2]" 1
530 1 35 LEU MD1 1 39 ASP HB2 4.000 . 4.750 2.271 2.007 3.894 . 0 0 "[ . 1 . 2]" 1
531 1 35 LEU MD2 1 39 ASP HB3 5.000 . 6.000 4.776 2.708 4.999 . 0 0 "[ . 1 . 2]" 1
532 1 35 LEU MD2 1 39 ASP HB2 5.000 . 6.000 4.514 1.951 4.776 . 0 0 "[ . 1 . 2]" 1
533 1 36 THR H 1 40 VAL H 5.000 . 6.000 4.080 3.919 4.334 . 0 0 "[ . 1 . 2]" 1
534 1 36 THR H 1 40 VAL MG2 5.000 . 6.000 3.728 3.586 4.306 . 0 0 "[ . 1 . 2]" 1
535 1 37 ARG HA 1 41 GLU H 5.000 . 6.000 3.832 3.602 4.054 . 0 0 "[ . 1 . 2]" 1
536 1 37 ARG QG 1 41 GLU QG 4.000 . 4.750 2.294 1.955 2.712 . 0 0 "[ . 1 . 2]" 1
537 1 38 GLU HA 1 42 LYS H 4.000 . 4.750 3.937 3.809 4.180 . 0 0 "[ . 1 . 2]" 1
538 1 39 ASP HA 1 43 HIS H 5.000 . 6.000 4.017 3.834 4.165 . 0 0 "[ . 1 . 2]" 1
539 1 40 VAL HA 1 44 LEU H 5.000 . 6.000 4.616 4.261 4.837 . 0 0 "[ . 1 . 2]" 1
540 1 40 VAL MG1 1 44 LEU H 5.000 . 6.000 4.589 4.208 4.822 . 0 0 "[ . 1 . 2]" 1
541 1 40 VAL MG1 1 44 LEU MD1 4.000 . 4.750 2.381 2.009 2.908 . 0 0 "[ . 1 . 2]" 1
542 1 41 GLU HA 1 45 ALA H 4.000 . 4.750 4.423 3.925 4.640 . 0 0 "[ . 1 . 2]" 1
543 1 42 LYS HA 1 46 LYS H 5.000 . 6.000 4.858 3.906 5.793 . 0 0 "[ . 1 . 2]" 1
544 1 8 LEU HB3 1 13 ARG H 5.000 . 6.000 4.828 4.456 5.154 . 0 0 "[ . 1 . 2]" 1
545 1 8 LEU MD1 1 13 ARG H 4.000 . 4.750 3.588 3.182 3.897 . 0 0 "[ . 1 . 2]" 1
546 1 8 LEU MD1 1 13 ARG HA 4.000 . 4.750 3.213 2.913 3.608 . 0 0 "[ . 1 . 2]" 1
547 1 8 LEU HA 1 23 ALA MB 4.000 . 4.750 3.912 3.680 3.964 . 0 0 "[ . 1 . 2]" 1
548 1 8 LEU MD2 1 23 ALA MB 4.000 . 4.750 1.826 1.718 2.016 0.082 7 0 "[ . 1 . 2]" 1
549 1 8 LEU MD2 1 35 LEU QB 5.000 . 6.000 3.056 2.415 4.429 . 0 0 "[ . 1 . 2]" 1
550 1 12 ILE HB 1 23 ALA MB 5.000 . 6.000 4.567 4.330 4.723 . 0 0 "[ . 1 . 2]" 1
551 1 12 ILE MG 1 23 ALA H 5.000 . 6.000 4.858 4.680 5.000 . 0 0 "[ . 1 . 2]" 1
552 1 12 ILE MD 1 36 THR HA 4.000 . 4.750 2.625 2.434 2.984 . 0 0 "[ . 1 . 2]" 1
553 1 12 ILE MG 1 37 ARG HA 5.000 . 6.000 4.028 3.758 4.316 . 0 0 "[ . 1 . 2]" 1
554 1 12 ILE MD 1 37 ARG HA 4.000 . 4.750 2.151 1.953 2.259 . 0 0 "[ . 1 . 2]" 1
555 1 12 ILE MD 1 37 ARG QB 4.000 . 4.750 2.689 2.441 3.107 . 0 0 "[ . 1 . 2]" 1
556 1 12 ILE QG 1 37 ARG H 5.000 . 6.000 3.876 3.538 4.053 . 0 0 "[ . 1 . 2]" 1
557 1 12 ILE QG 1 37 ARG HA 4.000 . 4.750 4.193 3.947 4.246 . 0 0 "[ . 1 . 2]" 1
558 1 12 ILE MG 1 40 VAL H 5.000 . 6.000 4.127 3.972 4.231 . 0 0 "[ . 1 . 2]" 1
559 1 12 ILE MG 1 40 VAL MG2 5.000 . 6.000 1.701 1.664 1.755 0.136 15 0 "[ . 1 . 2]" 1
560 1 12 ILE QG 1 40 VAL MG2 5.000 . 6.000 3.260 3.104 3.484 . 0 0 "[ . 1 . 2]" 1
561 1 15 LEU MD2 1 37 ARG HA 5.000 . 6.000 3.026 2.773 3.360 . 0 0 "[ . 1 . 2]" 1
562 1 15 LEU MD2 1 40 VAL H 5.000 . 6.000 4.210 4.024 4.583 . 0 0 "[ . 1 . 2]" 1
563 1 15 LEU MD2 1 40 VAL HB 4.000 . 4.750 2.040 1.887 2.393 . 0 0 "[ . 1 . 2]" 1
564 1 15 LEU MD2 1 40 VAL MG1 4.000 . 4.750 1.804 1.732 1.855 0.068 15 0 "[ . 1 . 2]" 1
565 1 15 LEU QB 1 40 VAL MG1 3.000 . 3.500 2.605 2.602 2.613 . 0 0 "[ . 1 . 2]" 1
566 1 15 LEU MD1 1 41 GLU HA 5.000 . 6.000 4.545 4.126 4.956 . 0 0 "[ . 1 . 2]" 1
567 1 15 LEU MD1 1 41 GLU QG 5.000 . 6.000 3.761 3.217 4.306 . 0 0 "[ . 1 . 2]" 1
568 1 15 LEU MD2 1 41 GLU QG 5.000 . 6.000 2.541 2.212 2.816 . 0 0 "[ . 1 . 2]" 1
569 1 15 LEU MD1 1 44 LEU MD1 5.000 . 6.000 2.972 2.669 3.359 . 0 0 "[ . 1 . 2]" 1
570 1 15 LEU MD2 1 44 LEU MD1 5.000 . 6.000 3.211 2.939 3.652 . 0 0 "[ . 1 . 2]" 1
571 1 16 LEU HA 1 21 LEU H 4.000 . 4.750 3.331 3.217 3.414 . 0 0 "[ . 1 . 2]" 1
572 1 16 LEU HA 1 21 LEU HB3 4.000 . 4.750 3.614 3.488 3.788 . 0 0 "[ . 1 . 2]" 1
573 1 16 LEU HA 1 21 LEU HB2 3.000 . 3.500 2.617 2.554 2.682 . 0 0 "[ . 1 . 2]" 1
574 1 16 LEU HA 1 21 LEU MD1 5.000 . 6.000 3.883 3.826 3.950 . 0 0 "[ . 1 . 2]" 1
575 1 16 LEU HG 1 21 LEU MD1 5.000 . 6.000 4.957 4.884 5.008 . 0 0 "[ . 1 . 2]" 1
576 1 16 LEU MD2 1 21 LEU HB3 5.000 . 6.000 1.913 1.868 2.014 . 0 0 "[ . 1 . 2]" 1
577 1 16 LEU MD2 1 21 LEU HG 4.000 . 4.750 3.974 3.967 3.981 . 0 0 "[ . 1 . 2]" 1
578 1 16 LEU MD2 1 21 LEU MD1 5.000 . 6.000 2.634 2.433 2.742 . 0 0 "[ . 1 . 2]" 1
579 1 16 LEU MD2 1 22 ASP H 5.000 . 6.000 3.236 3.033 3.638 . 0 0 "[ . 1 . 2]" 1
580 1 16 LEU MD2 1 22 ASP HA 5.000 . 6.000 3.438 3.076 4.170 . 0 0 "[ . 1 . 2]" 1
581 1 16 LEU HG 1 23 ALA MB 4.000 . 4.750 3.977 3.968 3.992 . 0 0 "[ . 1 . 2]" 1
582 1 16 LEU MD1 1 23 ALA H 5.000 . 6.000 1.882 1.835 1.938 . 0 0 "[ . 1 . 2]" 1
583 1 16 LEU MD1 1 23 ALA HA 4.000 . 4.750 2.079 1.915 2.211 . 0 0 "[ . 1 . 2]" 1
584 1 16 LEU MD1 1 23 ALA MB 4.000 . 4.750 1.814 1.801 1.833 . 0 0 "[ . 1 . 2]" 1
585 1 16 LEU MD2 1 23 ALA H 5.000 . 6.000 3.310 2.981 4.169 . 0 0 "[ . 1 . 2]" 1
586 1 16 LEU MD2 1 23 ALA HA 4.000 . 4.750 2.981 2.844 3.561 . 0 0 "[ . 1 . 2]" 1
587 1 16 LEU MD2 1 23 ALA MB 5.000 . 6.000 3.556 3.451 3.989 . 0 0 "[ . 1 . 2]" 1
588 1 16 LEU HA 1 40 VAL MG2 5.000 . 6.000 4.854 4.528 5.001 . 0 0 "[ . 1 . 2]" 1
589 1 16 LEU MD2 1 40 VAL MG2 4.000 . 4.750 2.903 2.445 3.233 . 0 0 "[ . 1 . 2]" 1
590 1 19 HIS HB3 1 44 LEU MD1 5.000 . 6.000 3.518 3.078 4.048 . 0 0 "[ . 1 . 2]" 1
591 1 19 HIS HB3 1 44 LEU MD2 4.000 . 4.750 2.095 1.866 2.527 . 0 0 "[ . 1 . 2]" 1
592 1 19 HIS HB2 1 44 LEU MD2 4.000 . 4.750 2.574 2.134 3.427 . 0 0 "[ . 1 . 2]" 1
593 1 19 HIS HD2 1 44 LEU MD1 5.000 . 6.000 2.720 2.293 3.300 . 0 0 "[ . 1 . 2]" 1
594 1 19 HIS HD2 1 44 LEU MD2 5.000 . 6.000 3.699 3.289 4.353 . 0 0 "[ . 1 . 2]" 1
595 1 19 HIS HE1 1 44 LEU MD1 5.000 . 6.000 3.578 3.088 3.775 . 0 0 "[ . 1 . 2]" 1
596 1 19 HIS HE1 1 44 LEU MD2 5.000 . 6.000 4.086 3.667 4.499 . 0 0 "[ . 1 . 2]" 1
597 1 21 LEU HB3 1 26 ILE MD 5.000 . 6.000 2.663 2.200 3.031 . 0 0 "[ . 1 . 2]" 1
598 1 21 LEU MD1 1 26 ILE MD 5.000 . 6.000 2.342 2.026 2.628 . 0 0 "[ . 1 . 2]" 1
599 1 21 LEU MD2 1 26 ILE MD 5.000 . 6.000 3.622 3.170 4.008 . 0 0 "[ . 1 . 2]" 1
600 1 21 LEU HB2 1 43 HIS HD2 5.000 . 6.000 5.435 5.270 5.700 . 0 0 "[ . 1 . 2]" 1
601 1 21 LEU MD1 1 43 HIS HB3 5.000 . 6.000 2.897 2.586 3.244 . 0 0 "[ . 1 . 2]" 1
602 1 21 LEU MD1 1 43 HIS HD2 4.000 . 4.750 1.956 1.832 2.183 . 0 0 "[ . 1 . 2]" 1
603 1 21 LEU MD1 1 43 HIS HE1 5.000 . 6.000 4.680 4.553 4.809 . 0 0 "[ . 1 . 2]" 1
604 1 21 LEU MD2 1 43 HIS HD2 4.000 . 4.750 2.793 2.424 3.118 . 0 0 "[ . 1 . 2]" 1
605 1 21 LEU MD1 1 44 LEU H 5.000 . 6.000 3.920 3.508 4.383 . 0 0 "[ . 1 . 2]" 1
606 1 21 LEU MD1 1 44 LEU HA 5.000 . 6.000 3.354 2.775 3.875 . 0 0 "[ . 1 . 2]" 1
607 1 21 LEU MD1 1 44 LEU MD1 5.000 . 6.000 3.024 2.629 3.299 . 0 0 "[ . 1 . 2]" 1
608 1 21 LEU MD1 1 44 LEU MD2 5.000 . 6.000 2.054 1.729 2.484 0.071 16 0 "[ . 1 . 2]" 1
609 1 21 LEU MD2 1 44 LEU MD2 5.000 . 6.000 3.592 3.303 3.987 . 0 0 "[ . 1 . 2]" 1
610 1 23 ALA HA 1 35 LEU MD1 4.000 . 4.750 3.440 2.527 3.736 . 0 0 "[ . 1 . 2]" 1
611 1 23 ALA HA 1 35 LEU MD2 4.000 . 4.750 3.786 3.217 3.964 . 0 0 "[ . 1 . 2]" 1
612 1 25 ALA MB 1 43 HIS HD2 5.000 . 6.000 4.866 4.596 4.998 . 0 0 "[ . 1 . 2]" 1
613 1 25 ALA MB 1 43 HIS HE1 5.000 . 6.000 2.729 2.188 3.604 . 0 0 "[ . 1 . 2]" 1
614 1 26 ILE H 1 35 LEU MD1 5.000 . 6.000 4.169 3.452 4.542 . 0 0 "[ . 1 . 2]" 1
615 1 26 ILE H 1 35 LEU MD2 5.000 . 6.000 4.456 4.014 5.004 . 0 0 "[ . 1 . 2]" 1
616 1 26 ILE MG 1 35 LEU HA 5.000 . 6.000 4.426 4.212 4.750 . 0 0 "[ . 1 . 2]" 1
617 1 26 ILE MG 1 35 LEU MD1 5.000 . 6.000 1.845 1.697 2.283 0.103 20 0 "[ . 1 . 2]" 1
618 1 26 ILE MD 1 35 LEU MD1 5.000 . 6.000 3.055 2.337 3.490 . 0 0 "[ . 1 . 2]" 1
619 1 26 ILE MG 1 36 THR H 5.000 . 6.000 4.437 4.119 4.998 . 0 0 "[ . 1 . 2]" 1
620 1 26 ILE MG 1 39 ASP HA 5.000 . 6.000 3.644 3.330 4.126 . 0 0 "[ . 1 . 2]" 1
621 1 26 ILE MG 1 39 ASP HB3 4.000 . 4.750 2.248 1.921 2.857 . 0 0 "[ . 1 . 2]" 1
622 1 26 ILE MG 1 39 ASP HB2 4.000 . 4.750 2.676 2.258 3.315 . 0 0 "[ . 1 . 2]" 1
623 1 26 ILE MG 1 40 VAL H 5.000 . 6.000 3.584 3.277 3.854 . 0 0 "[ . 1 . 2]" 1
624 1 26 ILE MG 1 40 VAL HA 4.000 . 4.750 2.704 2.360 2.942 . 0 0 "[ . 1 . 2]" 1
625 1 26 ILE MD 1 40 VAL H 5.000 . 6.000 4.376 4.030 4.838 . 0 0 "[ . 1 . 2]" 1
626 1 26 ILE MD 1 40 VAL HA 4.000 . 4.750 2.225 1.929 2.833 . 0 0 "[ . 1 . 2]" 1
627 1 26 ILE MD 1 40 VAL MG1 4.000 . 4.750 2.557 2.345 2.915 . 0 0 "[ . 1 . 2]" 1
628 1 26 ILE MD 1 40 VAL MG2 5.000 . 6.000 2.792 2.439 3.159 . 0 0 "[ . 1 . 2]" 1
629 1 26 ILE HA 1 43 HIS HE1 5.000 . 6.000 3.800 3.301 4.179 . 0 0 "[ . 1 . 2]" 1
630 1 26 ILE HG13 1 43 HIS HD2 5.000 . 6.000 4.833 4.526 5.177 . 0 0 "[ . 1 . 2]" 1
631 1 26 ILE HG13 1 43 HIS HE1 5.000 . 6.000 4.005 3.375 4.483 . 0 0 "[ . 1 . 2]" 1
632 1 26 ILE HG12 1 43 HIS HB3 5.000 . 6.000 2.989 2.555 3.544 . 0 0 "[ . 1 . 2]" 1
633 1 26 ILE HG12 1 43 HIS HB2 4.000 . 4.750 2.514 1.986 3.029 . 0 0 "[ . 1 . 2]" 1
634 1 26 ILE HG12 1 43 HIS HD2 5.000 . 6.000 3.999 3.499 4.264 . 0 0 "[ . 1 . 2]" 1
635 1 26 ILE HG12 1 43 HIS HE1 5.000 . 6.000 3.815 3.534 4.148 . 0 0 "[ . 1 . 2]" 1
636 1 26 ILE MG 1 43 HIS H 5.000 . 6.000 3.779 3.577 4.262 . 0 0 "[ . 1 . 2]" 1
637 1 26 ILE MG 1 43 HIS HB3 4.000 . 4.750 3.442 3.015 3.725 . 0 0 "[ . 1 . 2]" 1
638 1 26 ILE MG 1 43 HIS HB2 4.000 . 4.750 2.306 1.973 2.760 . 0 0 "[ . 1 . 2]" 1
639 1 26 ILE MG 1 43 HIS HE1 5.000 . 6.000 4.849 4.429 5.000 . 0 0 "[ . 1 . 2]" 1
640 1 26 ILE MD 1 43 HIS H 5.000 . 6.000 4.436 3.846 4.874 . 0 0 "[ . 1 . 2]" 1
641 1 26 ILE MD 1 43 HIS HB3 4.000 . 4.750 2.842 2.388 3.139 . 0 0 "[ . 1 . 2]" 1
642 1 26 ILE MD 1 43 HIS HB2 4.000 . 4.750 3.183 2.557 3.520 . 0 0 "[ . 1 . 2]" 1
643 1 26 ILE MD 1 43 HIS HD2 5.000 . 6.000 3.901 3.336 4.391 . 0 0 "[ . 1 . 2]" 1
644 1 26 ILE MD 1 43 HIS HE1 5.000 . 6.000 4.870 4.579 5.000 . 0 0 "[ . 1 . 2]" 1
645 1 28 GLY H 1 35 LEU HA 5.000 . 6.000 4.482 3.992 5.189 . 0 0 "[ . 1 . 2]" 1
646 1 28 GLY QA 1 35 LEU HA 3.000 . 3.500 2.075 1.832 2.636 . 0 0 "[ . 1 . 2]" 1
647 1 28 GLY QA 1 35 LEU MD1 5.000 . 6.000 2.444 1.921 3.904 . 0 0 "[ . 1 . 2]" 1
648 1 28 GLY QA 1 35 LEU MD2 4.000 . 4.750 2.418 2.045 3.533 . 0 0 "[ . 1 . 2]" 1
649 1 28 GLY QA 1 36 THR H 4.000 . 4.750 3.333 2.865 4.248 . 0 0 "[ . 1 . 2]" 1
650 1 29 THR H 1 35 LEU MD1 5.000 . 6.000 4.133 3.687 5.059 . 0 0 "[ . 1 . 2]" 1
651 1 29 THR H 1 35 LEU MD2 5.000 . 6.000 4.738 4.479 4.999 . 0 0 "[ . 1 . 2]" 1
652 1 29 THR H 1 36 THR H 5.000 . 6.000 3.667 3.071 4.058 . 0 0 "[ . 1 . 2]" 1
653 1 29 THR H 1 36 THR MG 5.000 . 6.000 4.056 3.688 4.554 . 0 0 "[ . 1 . 2]" 1
654 1 30 GLY H 1 35 LEU HA 4.000 . 4.750 4.151 3.133 4.556 . 0 0 "[ . 1 . 2]" 1
655 1 30 GLY H 1 36 THR MG 4.000 . 4.750 3.725 3.113 3.965 . 0 0 "[ . 1 . 2]" 1
656 1 30 GLY QA 1 36 THR MG 4.000 . 4.750 2.713 2.257 2.955 . 0 0 "[ . 1 . 2]" 1
657 1 31 VAL H 1 36 THR MG 5.000 . 6.000 4.471 3.977 4.816 . 0 0 "[ . 1 . 2]" 1
658 1 35 LEU HG 1 40 VAL MG2 4.000 . 4.750 3.848 3.252 3.960 . 0 0 "[ . 1 . 2]" 1
659 1 35 LEU MD1 1 40 VAL H 5.000 . 6.000 3.827 3.437 5.011 . 0 0 "[ . 1 . 2]" 1
660 1 35 LEU QB 1 40 VAL MG2 4.000 . 4.750 3.265 3.082 3.535 . 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 28
_Distance_constraint_stats_list.Viol_count 206
_Distance_constraint_stats_list.Viol_total 26.760
_Distance_constraint_stats_list.Viol_max 0.030
_Distance_constraint_stats_list.Viol_rms 0.0044
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0065
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 ALA 0.099 0.030 16 0 "[ . 1 . 2]"
1 9 SER 0.029 0.013 18 0 "[ . 1 . 2]"
1 11 ALA 0.020 0.006 17 0 "[ . 1 . 2]"
1 12 ILE 0.228 0.022 11 0 "[ . 1 . 2]"
1 13 ARG 0.029 0.013 18 0 "[ . 1 . 2]"
1 14 ARG 0.112 0.014 18 0 "[ . 1 . 2]"
1 15 LEU 0.020 0.006 17 0 "[ . 1 . 2]"
1 16 LEU 0.477 0.022 11 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLU 0.112 0.014 18 0 "[ . 1 . 2]"
1 21 LEU 0.248 0.015 4 0 "[ . 1 . 2]"
1 23 ALA 0.059 0.008 1 0 "[ . 1 . 2]"
1 26 ILE 0.059 0.008 1 0 "[ . 1 . 2]"
1 35 LEU 0.099 0.030 16 0 "[ . 1 . 2]"
1 36 THR 0.410 0.027 16 0 "[ . 1 . 2]"
1 37 ARG 0.029 0.007 8 0 "[ . 1 . 2]"
1 38 GLU 0.072 0.007 15 0 "[ . 1 . 2]"
1 39 ASP 0.179 0.010 18 0 "[ . 1 . 2]"
1 40 VAL 0.264 0.027 16 0 "[ . 1 . 2]"
1 41 GLU 0.029 0.007 8 0 "[ . 1 . 2]"
1 42 LYS 0.072 0.007 15 0 "[ . 1 . 2]"
1 43 HIS 0.032 0.007 7 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 9 SER O 1 13 ARG H 1.950 . 2.100 1.937 1.795 2.113 0.013 18 0 "[ . 1 . 2]" 2
2 1 9 SER O 1 13 ARG N 2.900 2.700 3.100 2.846 2.733 3.028 . 0 0 "[ . 1 . 2]" 2
3 1 11 ALA O 1 15 LEU H 1.950 . 2.100 2.064 1.918 2.106 0.006 17 0 "[ . 1 . 2]" 2
4 1 11 ALA O 1 15 LEU N 2.900 2.700 3.100 2.996 2.879 3.051 . 0 0 "[ . 1 . 2]" 2
5 1 12 ILE O 1 16 LEU H 1.950 . 2.100 1.789 1.778 1.795 0.022 11 0 "[ . 1 . 2]" 2
6 1 12 ILE O 1 16 LEU N 2.900 2.700 3.100 2.728 2.706 2.756 . 0 0 "[ . 1 . 2]" 2
7 1 13 ARG O 1 17 ALA H 1.950 . 2.100 1.880 1.801 2.070 . 0 0 "[ . 1 . 2]" 2
8 1 13 ARG O 1 17 ALA N 2.900 2.700 3.100 2.833 2.744 3.020 . 0 0 "[ . 1 . 2]" 2
9 1 14 ARG O 1 18 GLU H 1.950 . 2.100 2.106 2.101 2.114 0.014 18 0 "[ . 1 . 2]" 2
10 1 14 ARG O 1 18 GLU N 2.900 2.700 3.100 2.914 2.888 2.951 . 0 0 "[ . 1 . 2]" 2
11 1 16 LEU O 1 21 LEU H 1.950 . 2.100 1.792 1.788 1.797 0.012 20 0 "[ . 1 . 2]" 2
12 1 16 LEU O 1 21 LEU N 2.900 2.700 3.100 2.697 2.685 2.718 0.015 4 0 "[ . 1 . 2]" 2
13 1 23 ALA O 1 26 ILE H 1.950 . 2.100 2.023 1.798 2.108 0.008 1 0 "[ . 1 . 2]" 2
14 1 23 ALA O 1 26 ILE N 2.900 2.700 3.100 2.802 2.699 2.879 0.001 18 0 "[ . 1 . 2]" 2
15 1 7 ALA O 1 35 LEU H 1.950 . 2.100 2.055 1.800 2.130 0.030 16 0 "[ . 1 . 2]" 2
16 1 7 ALA O 1 35 LEU N 2.900 2.700 3.100 2.981 2.756 3.070 . 0 0 "[ . 1 . 2]" 2
17 1 36 THR H 1 39 ASP OD2 1.950 . 2.100 2.098 2.004 2.109 0.009 4 0 "[ . 1 . 2]" 2
18 1 36 THR N 1 39 ASP OD2 2.900 2.700 3.100 2.942 2.845 3.075 . 0 0 "[ . 1 . 2]" 2
19 1 36 THR O 1 39 ASP H 1.950 . 2.100 2.104 2.100 2.110 0.010 18 0 "[ . 1 . 2]" 2
20 1 36 THR O 1 39 ASP N 2.900 2.700 3.100 2.771 2.719 2.809 . 0 0 "[ . 1 . 2]" 2
21 1 36 THR O 1 40 VAL H 1.950 . 2.100 2.113 2.106 2.127 0.027 16 0 "[ . 1 . 2]" 2
22 1 36 THR O 1 40 VAL N 2.900 2.700 3.100 3.057 3.032 3.076 . 0 0 "[ . 1 . 2]" 2
23 1 37 ARG O 1 41 GLU H 1.950 . 2.100 2.020 1.852 2.107 0.007 8 0 "[ . 1 . 2]" 2
24 1 37 ARG O 1 41 GLU N 2.900 2.700 3.100 2.980 2.805 3.076 . 0 0 "[ . 1 . 2]" 2
25 1 38 GLU O 1 42 LYS H 1.950 . 2.100 2.083 1.885 2.107 0.007 15 0 "[ . 1 . 2]" 2
26 1 38 GLU O 1 42 LYS N 2.900 2.700 3.100 2.931 2.737 2.978 . 0 0 "[ . 1 . 2]" 2
27 1 39 ASP O 1 43 HIS H 1.950 . 2.100 2.071 1.892 2.107 0.007 7 0 "[ . 1 . 2]" 2
28 1 39 ASP O 1 43 HIS N 2.900 2.700 3.100 2.947 2.778 3.014 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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