NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623227 |
5nvp   |
34130 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nvp
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 375
_Distance_constraint_stats_list.Viol_count 95
_Distance_constraint_stats_list.Viol_total 15.694
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0083
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.005 0.003 18 0 "[ . 1 . 2]"
1 4 ALA 0.002 0.002 18 0 "[ . 1 . 2]"
1 5 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PHE 0.239 0.052 18 0 "[ . 1 . 2]"
1 7 LEU 0.320 0.052 18 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLY 0.021 0.019 20 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.002 0.001 13 0 "[ . 1 . 2]"
1 20 ASN 0.016 0.006 16 0 "[ . 1 . 2]"
1 21 GLU 0.038 0.006 16 0 "[ . 1 . 2]"
1 22 GLN 0.072 0.019 16 0 "[ . 1 . 2]"
1 23 GLU 0.002 0.001 13 0 "[ . 1 . 2]"
1 24 LEU 0.145 0.019 16 0 "[ . 1 . 2]"
1 25 LEU 0.001 0.001 13 0 "[ . 1 . 2]"
1 26 GLU 0.134 0.041 17 0 "[ . 1 . 2]"
1 27 LEU 0.125 0.046 16 0 "[ . 1 . 2]"
1 28 ASP 0.002 0.002 7 0 "[ . 1 . 2]"
1 29 LYS 0.038 0.014 17 0 "[ . 1 . 2]"
1 30 TRP 0.249 0.046 16 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 16 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.003 0.001 16 0 "[ . 1 . 2]"
1 34 TRP 0.000 0.000 14 0 "[ . 1 . 2]"
1 35 ASN 0.001 0.000 14 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 1 GLY QA 1 3 GLY H . . 5.000 3.566 3.069 4.301 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE HG12 . . 4.960 4.288 3.713 4.627 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 2 ILE QG . . 4.340 3.390 2.391 4.017 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE H 1 2 ILE HG13 . . 4.960 3.621 2.417 4.478 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE H 1 2 ILE MG . . 4.290 2.975 2.024 3.709 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE H 1 3 GLY H . . 4.430 2.573 2.273 2.880 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 2 ILE MD . . 3.980 3.312 2.104 3.856 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HA 1 2 ILE QG . . 3.280 2.252 2.093 2.551 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE HA 1 2 ILE MG . . 3.620 2.905 2.415 3.214 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE HA 1 5 LEU H . . 4.470 3.301 3.057 3.692 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE HA 1 5 LEU HB2 . . 3.940 2.793 2.101 3.394 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HA 1 5 LEU QD . . 4.510 3.732 3.241 4.501 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE HB 1 2 ILE MD . . 2.790 2.159 1.975 2.532 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE HB 1 3 GLY H . . 4.430 3.382 2.407 4.043 . 0 0 "[ . 1 . 2]" 1
15 1 2 ILE MG 1 3 GLY H . . 4.120 2.666 2.007 3.514 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLY H 1 4 ALA H . . 4.100 2.718 2.453 2.804 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLY H 1 5 LEU H . . 5.500 4.038 3.833 4.161 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLY HA2 1 6 PHE H . . 4.090 3.212 2.958 3.533 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLY HA3 1 4 ALA H . . 3.000 2.942 2.827 3.002 0.002 18 0 "[ . 1 . 2]" 1
20 1 3 GLY HA3 1 6 PHE H . . 4.960 4.448 4.121 4.780 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLY HA3 1 7 LEU H . . 4.870 4.805 4.644 4.873 0.003 18 0 "[ . 1 . 2]" 1
22 1 4 ALA H 1 4 ALA MB . . 3.320 2.030 1.941 2.160 . 0 0 "[ . 1 . 2]" 1
23 1 4 ALA H 1 5 LEU H . . 3.850 2.588 2.434 2.713 . 0 0 "[ . 1 . 2]" 1
24 1 4 ALA H 1 5 LEU HB3 . . 5.500 5.410 5.234 5.495 . 0 0 "[ . 1 . 2]" 1
25 1 4 ALA H 1 7 LEU HB2 . . 5.500 4.892 4.499 5.337 . 0 0 "[ . 1 . 2]" 1
26 1 4 ALA HA 1 7 LEU H . . 4.230 3.372 3.175 3.651 . 0 0 "[ . 1 . 2]" 1
27 1 4 ALA MB 1 5 LEU H . . 4.030 2.899 2.653 3.109 . 0 0 "[ . 1 . 2]" 1
28 1 4 ALA MB 1 5 LEU QD . . 3.830 3.654 3.439 3.815 . 0 0 "[ . 1 . 2]" 1
29 1 4 ALA MB 1 6 PHE H . . 5.500 4.648 4.463 4.889 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU H 1 5 LEU HB2 . . 2.400 2.095 2.013 2.204 . 0 0 "[ . 1 . 2]" 1
31 1 5 LEU H 1 5 LEU HB3 . . 4.140 2.941 2.825 3.101 . 0 0 "[ . 1 . 2]" 1
32 1 5 LEU H 1 5 LEU QD . . 4.120 3.278 2.989 3.419 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU H 1 5 LEU HG . . 5.500 4.420 4.314 4.522 . 0 0 "[ . 1 . 2]" 1
34 1 5 LEU H 1 6 PHE H . . 3.930 2.509 2.374 2.617 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU H 1 6 PHE QB . . 5.500 4.095 3.947 4.244 . 0 0 "[ . 1 . 2]" 1
36 1 5 LEU H 1 7 LEU H . . 4.670 4.036 3.860 4.304 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HA 1 5 LEU HB2 . . 2.870 2.729 2.670 2.809 . 0 0 "[ . 1 . 2]" 1
38 1 5 LEU HA 1 5 LEU QD . . 3.420 2.190 1.885 2.576 . 0 0 "[ . 1 . 2]" 1
39 1 5 LEU HA 1 9 PHE QD . . 5.060 4.738 4.113 5.018 . 0 0 "[ . 1 . 2]" 1
40 1 5 LEU HB2 1 5 LEU QD . . 2.480 2.175 2.049 2.371 . 0 0 "[ . 1 . 2]" 1
41 1 5 LEU HB2 1 6 PHE H . . 4.470 3.521 3.277 3.718 . 0 0 "[ . 1 . 2]" 1
42 1 5 LEU HB3 1 5 LEU QD . . 2.860 2.178 1.960 2.363 . 0 0 "[ . 1 . 2]" 1
43 1 5 LEU HB3 1 6 PHE H . . 3.530 2.906 2.637 3.097 . 0 0 "[ . 1 . 2]" 1
44 1 5 LEU HB3 1 9 PHE QD . . 5.150 4.464 3.867 4.955 . 0 0 "[ . 1 . 2]" 1
45 1 5 LEU QD 1 6 PHE H . . 5.130 4.087 3.649 4.311 . 0 0 "[ . 1 . 2]" 1
46 1 5 LEU QD 1 9 PHE QE . . 4.570 3.744 2.813 4.431 . 0 0 "[ . 1 . 2]" 1
47 1 6 PHE H 1 6 PHE QB . . 3.370 2.058 1.918 2.107 . 0 0 "[ . 1 . 2]" 1
48 1 6 PHE H 1 6 PHE QD . . 4.810 3.964 3.171 4.082 . 0 0 "[ . 1 . 2]" 1
49 1 6 PHE H 1 7 LEU H . . 4.000 2.615 2.486 2.776 . 0 0 "[ . 1 . 2]" 1
50 1 6 PHE HA 1 6 PHE QD . . 3.790 3.116 2.833 3.303 . 0 0 "[ . 1 . 2]" 1
51 1 6 PHE QB 1 7 LEU H . . 3.600 2.513 2.202 3.217 . 0 0 "[ . 1 . 2]" 1
52 1 6 PHE QD 1 7 LEU H . . 5.280 3.098 2.597 3.490 . 0 0 "[ . 1 . 2]" 1
53 1 6 PHE QD 1 7 LEU HA . . 3.350 2.903 2.387 3.395 0.045 20 0 "[ . 1 . 2]" 1
54 1 6 PHE QD 1 7 LEU HB2 . . 5.500 4.269 3.757 4.677 . 0 0 "[ . 1 . 2]" 1
55 1 6 PHE QD 1 7 LEU MD1 . . 3.840 3.349 1.940 3.813 . 0 0 "[ . 1 . 2]" 1
56 1 6 PHE QD 1 7 LEU QD . . 3.180 2.038 1.858 2.348 . 0 0 "[ . 1 . 2]" 1
57 1 6 PHE QD 1 7 LEU MD2 . . 3.840 2.247 1.869 3.869 0.029 20 0 "[ . 1 . 2]" 1
58 1 6 PHE QD 1 7 LEU HG . . 5.100 4.809 4.345 5.152 0.052 18 0 "[ . 1 . 2]" 1
59 1 6 PHE QD 1 8 GLY H . . 5.500 5.176 4.761 5.491 . 0 0 "[ . 1 . 2]" 1
60 1 6 PHE QD 1 10 LEU MD1 . . 3.960 3.498 3.049 3.886 . 0 0 "[ . 1 . 2]" 1
61 1 6 PHE QD 1 10 LEU MD2 . . 4.530 3.644 2.691 4.258 . 0 0 "[ . 1 . 2]" 1
62 1 6 PHE QD 1 10 LEU HG . . 4.250 3.639 2.776 4.171 . 0 0 "[ . 1 . 2]" 1
63 1 6 PHE QE 1 7 LEU MD1 . . 4.750 3.786 2.124 4.541 . 0 0 "[ . 1 . 2]" 1
64 1 6 PHE QE 1 7 LEU QD . . 4.030 3.057 1.920 3.594 . 0 0 "[ . 1 . 2]" 1
65 1 6 PHE QE 1 7 LEU MD2 . . 4.750 3.455 1.971 4.320 . 0 0 "[ . 1 . 2]" 1
66 1 6 PHE QE 1 10 LEU MD1 . . 5.470 2.636 2.026 3.181 . 0 0 "[ . 1 . 2]" 1
67 1 6 PHE QE 1 10 LEU MD2 . . 4.100 2.759 1.996 3.447 . 0 0 "[ . 1 . 2]" 1
68 1 6 PHE HZ 1 10 LEU MD1 . . 4.910 3.995 2.194 4.895 . 0 0 "[ . 1 . 2]" 1
69 1 6 PHE HZ 1 10 LEU MD2 . . 4.700 3.275 2.331 4.237 . 0 0 "[ . 1 . 2]" 1
70 1 7 LEU H 1 7 LEU HB2 . . 2.940 2.066 1.999 2.167 . 0 0 "[ . 1 . 2]" 1
71 1 7 LEU H 1 7 LEU HB3 . . 4.040 3.373 3.285 3.456 . 0 0 "[ . 1 . 2]" 1
72 1 7 LEU H 1 7 LEU QD . . 2.520 2.261 1.912 2.559 0.039 19 0 "[ . 1 . 2]" 1
73 1 7 LEU H 1 7 LEU HG . . 5.500 4.042 3.802 4.362 . 0 0 "[ . 1 . 2]" 1
74 1 7 LEU H 1 8 GLY H . . 3.950 2.710 2.558 2.887 . 0 0 "[ . 1 . 2]" 1
75 1 7 LEU H 1 9 PHE H . . 5.230 3.799 3.717 3.846 . 0 0 "[ . 1 . 2]" 1
76 1 7 LEU HA 1 7 LEU MD1 . . 4.120 2.134 1.887 2.504 . 0 0 "[ . 1 . 2]" 1
77 1 7 LEU HA 1 7 LEU QD . . 3.250 1.996 1.872 2.121 . 0 0 "[ . 1 . 2]" 1
78 1 7 LEU HA 1 7 LEU MD2 . . 4.120 2.584 2.259 3.734 . 0 0 "[ . 1 . 2]" 1
79 1 7 LEU HA 1 10 LEU HB2 . . 4.060 3.827 3.400 4.050 . 0 0 "[ . 1 . 2]" 1
80 1 7 LEU HA 1 10 LEU HB3 . . 5.500 5.072 4.753 5.328 . 0 0 "[ . 1 . 2]" 1
81 1 7 LEU HA 1 10 LEU MD2 . . 4.300 4.002 3.480 4.295 . 0 0 "[ . 1 . 2]" 1
82 1 7 LEU HA 1 10 LEU HG . . 3.720 2.540 2.205 2.865 . 0 0 "[ . 1 . 2]" 1
83 1 7 LEU HB2 1 8 GLY H . . 4.600 2.975 2.699 3.090 . 0 0 "[ . 1 . 2]" 1
84 1 7 LEU HB2 1 9 PHE H . . 4.950 4.879 4.731 4.946 . 0 0 "[ . 1 . 2]" 1
85 1 7 LEU HB3 1 7 LEU HG . . 2.810 2.431 2.328 2.565 . 0 0 "[ . 1 . 2]" 1
86 1 7 LEU HB3 1 8 GLY H . . 4.540 3.240 2.849 3.534 . 0 0 "[ . 1 . 2]" 1
87 1 7 LEU QD 1 10 LEU HB2 . . 5.440 3.875 3.487 4.367 . 0 0 "[ . 1 . 2]" 1
88 1 8 GLY H 1 9 PHE H . . 4.230 2.579 2.427 2.664 . 0 0 "[ . 1 . 2]" 1
89 1 8 GLY H 1 9 PHE QD . . 5.500 5.386 5.152 5.475 . 0 0 "[ . 1 . 2]" 1
90 1 9 PHE H 1 9 PHE QB . . 3.230 1.956 1.923 2.013 . 0 0 "[ . 1 . 2]" 1
91 1 9 PHE H 1 9 PHE QD . . 4.120 3.735 3.607 3.870 . 0 0 "[ . 1 . 2]" 1
92 1 9 PHE HA 1 9 PHE QD . . 3.760 2.984 2.728 3.081 . 0 0 "[ . 1 . 2]" 1
93 1 9 PHE HA 1 12 ALA H . . 5.480 3.527 3.324 3.749 . 0 0 "[ . 1 . 2]" 1
94 1 9 PHE HA 1 12 ALA MB . . 4.110 3.510 3.206 3.841 . 0 0 "[ . 1 . 2]" 1
95 1 9 PHE QB 1 10 LEU HG . . 3.990 3.660 3.402 3.863 . 0 0 "[ . 1 . 2]" 1
96 1 9 PHE QB 1 12 ALA H . . 5.500 4.822 4.643 4.921 . 0 0 "[ . 1 . 2]" 1
97 1 9 PHE QB 1 12 ALA MB . . 4.770 4.691 4.535 4.768 . 0 0 "[ . 1 . 2]" 1
98 1 9 PHE QD 1 10 LEU MD2 . . 5.030 4.053 3.299 4.902 . 0 0 "[ . 1 . 2]" 1
99 1 9 PHE QD 1 12 ALA H . . 5.210 4.757 4.038 5.194 . 0 0 "[ . 1 . 2]" 1
100 1 9 PHE QD 1 12 ALA MB . . 5.020 3.856 3.021 4.346 . 0 0 "[ . 1 . 2]" 1
101 1 9 PHE QD 1 13 ALA MB . . 4.510 4.274 3.887 4.502 . 0 0 "[ . 1 . 2]" 1
102 1 10 LEU H 1 10 LEU HA . . 2.850 2.794 2.755 2.832 . 0 0 "[ . 1 . 2]" 1
103 1 10 LEU H 1 10 LEU HB3 . . 3.560 3.533 3.521 3.542 . 0 0 "[ . 1 . 2]" 1
104 1 10 LEU H 1 10 LEU MD1 . . 3.750 3.656 3.418 3.742 . 0 0 "[ . 1 . 2]" 1
105 1 10 LEU H 1 10 LEU MD2 . . 3.400 2.880 2.336 3.400 . 0 0 "[ . 1 . 2]" 1
106 1 10 LEU H 1 10 LEU HG . . 5.500 2.162 1.971 2.385 . 0 0 "[ . 1 . 2]" 1
107 1 10 LEU H 1 12 ALA MB . . 5.500 5.337 5.095 5.487 . 0 0 "[ . 1 . 2]" 1
108 1 10 LEU H 1 13 ALA MB . . 5.020 4.508 4.151 4.794 . 0 0 "[ . 1 . 2]" 1
109 1 10 LEU HA 1 10 LEU MD1 . . 3.960 3.814 3.739 3.902 . 0 0 "[ . 1 . 2]" 1
110 1 10 LEU HA 1 10 LEU MD2 . . 2.430 2.087 1.985 2.230 . 0 0 "[ . 1 . 2]" 1
111 1 10 LEU HA 1 13 ALA H . . 5.500 2.982 2.786 3.279 . 0 0 "[ . 1 . 2]" 1
112 1 10 LEU HA 1 13 ALA MB . . 3.570 2.155 1.915 2.436 . 0 0 "[ . 1 . 2]" 1
113 1 10 LEU HB2 1 10 LEU MD1 . . 3.600 2.402 2.276 2.503 . 0 0 "[ . 1 . 2]" 1
114 1 10 LEU HB2 1 10 LEU MD2 . . 3.270 3.209 3.194 3.221 . 0 0 "[ . 1 . 2]" 1
115 1 10 LEU HB3 1 10 LEU MD1 . . 3.590 2.301 2.155 2.477 . 0 0 "[ . 1 . 2]" 1
116 1 10 LEU HB3 1 10 LEU MD2 . . 3.290 2.447 2.314 2.564 . 0 0 "[ . 1 . 2]" 1
117 1 10 LEU HB3 1 13 ALA MB . . 3.260 3.202 3.105 3.260 . 0 0 "[ . 1 . 2]" 1
118 1 10 LEU MD1 1 13 ALA MB . . 4.530 4.384 4.265 4.499 . 0 0 "[ . 1 . 2]" 1
119 1 11 GLY H 1 11 GLY QA . . 2.530 2.157 2.152 2.166 . 0 0 "[ . 1 . 2]" 1
120 1 11 GLY H 1 12 ALA H . . 3.510 2.720 2.603 2.834 . 0 0 "[ . 1 . 2]" 1
121 1 11 GLY QA 1 12 ALA HA . . 5.030 4.013 4.002 4.028 . 0 0 "[ . 1 . 2]" 1
122 1 12 ALA H 1 12 ALA MB . . 3.430 2.096 2.004 2.216 . 0 0 "[ . 1 . 2]" 1
123 1 12 ALA H 1 13 ALA H . . 3.830 2.366 2.259 2.517 . 0 0 "[ . 1 . 2]" 1
124 1 12 ALA MB 1 13 ALA H . . 3.690 3.164 2.916 3.451 . 0 0 "[ . 1 . 2]" 1
125 1 12 ALA MB 1 13 ALA HA . . 5.360 3.999 3.922 4.133 . 0 0 "[ . 1 . 2]" 1
126 1 12 ALA MB 1 15 SER H . . 5.500 4.697 3.834 5.372 . 0 0 "[ . 1 . 2]" 1
127 1 13 ALA H 1 13 ALA MB . . 3.360 2.195 2.119 2.297 . 0 0 "[ . 1 . 2]" 1
128 1 13 ALA H 1 14 GLY H . . 4.300 2.491 2.082 2.696 . 0 0 "[ . 1 . 2]" 1
129 1 13 ALA HA 1 15 SER H . . 4.070 3.541 3.112 4.022 . 0 0 "[ . 1 . 2]" 1
130 1 13 ALA MB 1 14 GLY H . . 4.030 3.136 2.385 3.639 . 0 0 "[ . 1 . 2]" 1
131 1 13 ALA MB 1 15 SER H . . 5.330 4.374 4.174 4.603 . 0 0 "[ . 1 . 2]" 1
132 1 14 GLY H 1 14 GLY HA2 . . 2.940 2.887 2.772 2.959 0.019 20 0 "[ . 1 . 2]" 1
133 1 14 GLY H 1 14 GLY QA . . 2.360 2.212 2.154 2.361 0.001 20 0 "[ . 1 . 2]" 1
134 1 14 GLY H 1 14 GLY HA3 . . 2.940 2.298 2.245 2.482 . 0 0 "[ . 1 . 2]" 1
135 1 14 GLY H 1 15 SER H . . 3.630 2.554 2.239 2.849 . 0 0 "[ . 1 . 2]" 1
136 1 15 SER H 1 15 SER QB . . 3.390 2.415 2.034 3.004 . 0 0 "[ . 1 . 2]" 1
137 1 15 SER H 1 16 LYS H . . 4.680 2.389 1.966 2.888 . 0 0 "[ . 1 . 2]" 1
138 1 15 SER HA 1 16 LYS H . . 3.590 3.302 2.937 3.527 . 0 0 "[ . 1 . 2]" 1
139 1 16 LYS H 1 16 LYS QB . . 3.440 2.115 1.987 2.400 . 0 0 "[ . 1 . 2]" 1
140 1 16 LYS H 1 17 LYS H . . 3.540 2.604 2.364 2.936 . 0 0 "[ . 1 . 2]" 1
141 1 16 LYS HA 1 16 LYS QD . . 4.250 3.204 2.274 4.197 . 0 0 "[ . 1 . 2]" 1
142 1 16 LYS QB 1 16 LYS QD . . 3.490 2.163 2.066 2.464 . 0 0 "[ . 1 . 2]" 1
143 1 16 LYS QB 1 16 LYS QE . . 4.170 3.197 2.204 3.803 . 0 0 "[ . 1 . 2]" 1
144 1 16 LYS QB 1 17 LYS H . . 5.090 2.869 2.401 3.365 . 0 0 "[ . 1 . 2]" 1
145 1 17 LYS H 1 17 LYS QG . . 4.100 3.032 1.867 3.881 . 0 0 "[ . 1 . 2]" 1
146 1 17 LYS HA 1 17 LYS QB . . 2.600 2.400 2.148 2.537 . 0 0 "[ . 1 . 2]" 1
147 1 17 LYS HA 1 17 LYS QD . . 4.320 3.616 2.346 4.275 . 0 0 "[ . 1 . 2]" 1
148 1 19 LYS H 1 19 LYS QB . . 3.300 2.260 2.087 2.465 . 0 0 "[ . 1 . 2]" 1
149 1 19 LYS H 1 19 LYS QD . . 4.130 3.829 2.993 4.130 . 14 0 "[ . 1 . 2]" 1
150 1 19 LYS H 1 19 LYS QG . . 4.200 3.503 2.648 4.105 . 0 0 "[ . 1 . 2]" 1
151 1 19 LYS H 1 23 GLU HB2 . . 4.640 4.177 3.754 4.640 . 0 0 "[ . 1 . 2]" 1
152 1 19 LYS H 1 23 GLU QB . . 3.920 3.825 3.573 3.921 0.001 13 0 "[ . 1 . 2]" 1
153 1 19 LYS H 1 23 GLU HB3 . . 4.640 4.501 4.220 4.639 . 0 0 "[ . 1 . 2]" 1
154 1 19 LYS QB 1 20 ASN H . . 2.610 2.445 2.316 2.552 . 0 0 "[ . 1 . 2]" 1
155 1 19 LYS HB2 1 20 ASN H . . 3.460 2.850 2.361 3.393 . 0 0 "[ . 1 . 2]" 1
156 1 19 LYS HB3 1 20 ASN H . . 3.460 2.850 2.359 3.407 . 0 0 "[ . 1 . 2]" 1
157 1 19 LYS QE 1 19 LYS QG . . 3.250 2.172 1.948 2.814 . 0 0 "[ . 1 . 2]" 1
158 1 19 LYS QG 1 20 ASN H . . 4.450 4.237 3.986 4.384 . 0 0 "[ . 1 . 2]" 1
159 1 20 ASN HA 1 20 ASN HD22 . . 5.500 4.336 3.442 5.096 . 0 0 "[ . 1 . 2]" 1
160 1 20 ASN HA 1 21 GLU H . . 3.640 2.386 2.324 2.446 . 0 0 "[ . 1 . 2]" 1
161 1 20 ASN HA 1 21 GLU HB2 . . 5.500 5.297 5.247 5.341 . 0 0 "[ . 1 . 2]" 1
162 1 20 ASN HA 1 21 GLU HB3 . . 4.850 4.334 4.307 4.371 . 0 0 "[ . 1 . 2]" 1
163 1 20 ASN HA 1 21 GLU QG . . 5.500 5.493 5.473 5.506 0.006 16 0 "[ . 1 . 2]" 1
164 1 20 ASN HA 1 22 GLN QG . . 5.500 4.684 4.040 5.474 . 0 0 "[ . 1 . 2]" 1
165 1 20 ASN QB 1 21 GLU H . . 3.710 3.020 2.643 3.504 . 0 0 "[ . 1 . 2]" 1
166 1 20 ASN QB 1 22 GLN H . . 4.290 2.136 1.960 2.530 . 0 0 "[ . 1 . 2]" 1
167 1 20 ASN QD 1 21 GLU QG . . 5.340 4.850 3.951 5.341 0.001 16 0 "[ . 1 . 2]" 1
168 1 20 ASN QD 1 22 GLN H . . 4.300 2.962 1.895 3.874 . 0 0 "[ . 1 . 2]" 1
169 1 20 ASN QD 1 22 GLN QB . . 5.340 3.179 1.912 4.816 . 0 0 "[ . 1 . 2]" 1
170 1 20 ASN QD 1 22 GLN QG . . 4.400 2.942 1.809 4.273 . 0 0 "[ . 1 . 2]" 1
171 1 21 GLU H 1 21 GLU HB2 . . 3.950 3.184 3.117 3.258 . 0 0 "[ . 1 . 2]" 1
172 1 21 GLU H 1 21 GLU HB3 . . 3.890 2.028 2.020 2.049 . 0 0 "[ . 1 . 2]" 1
173 1 21 GLU H 1 21 GLU QG . . 4.100 3.428 3.340 3.517 . 0 0 "[ . 1 . 2]" 1
174 1 21 GLU H 1 22 GLN H . . 3.760 2.648 2.531 2.694 . 0 0 "[ . 1 . 2]" 1
175 1 21 GLU HB2 1 24 LEU HB2 . . 4.720 4.599 4.541 4.679 . 0 0 "[ . 1 . 2]" 1
176 1 21 GLU HB2 1 24 LEU MD1 . . 5.240 3.283 3.253 3.317 . 0 0 "[ . 1 . 2]" 1
177 1 21 GLU HB2 1 24 LEU MD2 . . 3.770 3.749 3.720 3.772 0.002 11 0 "[ . 1 . 2]" 1
178 1 21 GLU HB2 1 24 LEU HG . . 3.960 2.777 2.733 2.840 . 0 0 "[ . 1 . 2]" 1
179 1 21 GLU HB3 1 24 LEU MD1 . . 4.840 4.688 4.667 4.708 . 0 0 "[ . 1 . 2]" 1
180 1 21 GLU QG 1 22 GLN H . . 3.450 3.127 3.092 3.161 . 0 0 "[ . 1 . 2]" 1
181 1 21 GLU QG 1 22 GLN HA . . 4.440 3.006 2.998 3.014 . 0 0 "[ . 1 . 2]" 1
182 1 21 GLU QG 1 24 LEU H . . 4.170 3.625 3.608 3.643 . 0 0 "[ . 1 . 2]" 1
183 1 21 GLU QG 1 24 LEU HB2 . . 2.740 2.731 2.701 2.746 0.006 16 0 "[ . 1 . 2]" 1
184 1 21 GLU QG 1 24 LEU MD2 . . 3.970 3.832 3.784 3.876 . 0 0 "[ . 1 . 2]" 1
185 1 21 GLU QG 1 24 LEU HG . . 2.700 2.290 2.225 2.355 . 0 0 "[ . 1 . 2]" 1
186 1 21 GLU QG 1 25 LEU H . . 5.330 4.667 4.391 4.977 . 0 0 "[ . 1 . 2]" 1
187 1 22 GLN H 1 22 GLN HA . . 2.850 2.739 2.736 2.744 . 0 0 "[ . 1 . 2]" 1
188 1 22 GLN H 1 22 GLN QB . . 3.240 2.303 2.011 2.665 . 0 0 "[ . 1 . 2]" 1
189 1 22 GLN H 1 22 GLN QG . . 3.510 2.502 1.865 3.207 . 0 0 "[ . 1 . 2]" 1
190 1 22 GLN HA 1 22 GLN QG . . 3.890 3.190 2.564 3.437 . 0 0 "[ . 1 . 2]" 1
191 1 22 GLN QG 1 23 GLU H . . 4.090 2.561 2.008 3.844 . 0 0 "[ . 1 . 2]" 1
192 1 22 GLN QG 1 24 LEU H . . 5.130 4.550 4.297 5.149 0.019 16 0 "[ . 1 . 2]" 1
193 1 23 GLU H 1 23 GLU HA . . 2.880 2.794 2.786 2.799 . 0 0 "[ . 1 . 2]" 1
194 1 23 GLU H 1 23 GLU HB2 . . 3.350 2.504 2.275 2.885 . 0 0 "[ . 1 . 2]" 1
195 1 23 GLU H 1 23 GLU QB . . 2.930 2.187 2.094 2.212 . 0 0 "[ . 1 . 2]" 1
196 1 23 GLU H 1 23 GLU HB3 . . 3.350 2.475 2.150 2.711 . 0 0 "[ . 1 . 2]" 1
197 1 23 GLU H 1 24 LEU H . . 3.950 2.564 2.548 2.592 . 0 0 "[ . 1 . 2]" 1
198 1 23 GLU H 1 24 LEU MD2 . . 5.500 3.676 3.658 3.706 . 0 0 "[ . 1 . 2]" 1
199 1 23 GLU HA 1 23 GLU HG2 . . 3.700 2.878 2.235 3.700 . 0 0 "[ . 1 . 2]" 1
200 1 23 GLU HA 1 23 GLU QG . . 3.010 2.417 2.163 2.797 . 0 0 "[ . 1 . 2]" 1
201 1 23 GLU HA 1 23 GLU HG3 . . 3.700 2.956 2.198 3.600 . 0 0 "[ . 1 . 2]" 1
202 1 23 GLU QB 1 23 GLU QG . . 2.400 2.090 2.042 2.134 . 0 0 "[ . 1 . 2]" 1
203 1 23 GLU QB 1 24 LEU H . . 4.100 3.013 2.941 3.185 . 0 0 "[ . 1 . 2]" 1
204 1 23 GLU QG 1 24 LEU H . . 5.250 4.149 3.458 4.570 . 0 0 "[ . 1 . 2]" 1
205 1 24 LEU H 1 24 LEU HB2 . . 2.550 2.438 2.413 2.458 . 0 0 "[ . 1 . 2]" 1
206 1 24 LEU H 1 24 LEU MD1 . . 5.270 3.979 3.970 3.992 . 0 0 "[ . 1 . 2]" 1
207 1 24 LEU H 1 24 LEU MD2 . . 2.580 2.085 2.046 2.135 . 0 0 "[ . 1 . 2]" 1
208 1 24 LEU H 1 24 LEU HG . . 3.780 2.654 2.643 2.671 . 0 0 "[ . 1 . 2]" 1
209 1 24 LEU H 1 25 LEU H . . 3.580 2.880 2.764 3.034 . 0 0 "[ . 1 . 2]" 1
210 1 24 LEU HA 1 24 LEU MD1 . . 3.340 3.343 3.341 3.345 0.005 16 0 "[ . 1 . 2]" 1
211 1 24 LEU HA 1 24 LEU MD2 . . 3.660 1.877 1.876 1.878 . 0 0 "[ . 1 . 2]" 1
212 1 24 LEU HB3 1 24 LEU MD1 . . 3.260 2.151 2.137 2.168 . 0 0 "[ . 1 . 2]" 1
213 1 25 LEU H 1 25 LEU HA . . 2.850 2.788 2.705 2.851 0.001 13 0 "[ . 1 . 2]" 1
214 1 25 LEU H 1 25 LEU QD . . 4.280 3.311 2.202 3.680 . 0 0 "[ . 1 . 2]" 1
215 1 25 LEU H 1 25 LEU HG . . 4.510 3.839 2.365 4.483 . 0 0 "[ . 1 . 2]" 1
216 1 25 LEU H 1 26 GLU H . . 5.500 2.667 2.448 2.950 . 0 0 "[ . 1 . 2]" 1
217 1 25 LEU H 1 27 LEU QB . . 5.340 4.547 4.343 4.777 . 0 0 "[ . 1 . 2]" 1
218 1 25 LEU HA 1 25 LEU MD1 . . 4.090 3.187 2.152 3.811 . 0 0 "[ . 1 . 2]" 1
219 1 25 LEU HA 1 25 LEU QD . . 3.270 2.591 1.908 3.234 . 0 0 "[ . 1 . 2]" 1
220 1 25 LEU HA 1 25 LEU MD2 . . 4.090 3.183 1.917 4.001 . 0 0 "[ . 1 . 2]" 1
221 1 25 LEU HA 1 25 LEU HG . . 3.550 2.537 2.066 3.522 . 0 0 "[ . 1 . 2]" 1
222 1 25 LEU HB2 1 26 GLU H . . 5.500 3.515 2.879 4.335 . 0 0 "[ . 1 . 2]" 1
223 1 25 LEU HB3 1 26 GLU H . . 5.500 3.104 2.544 4.049 . 0 0 "[ . 1 . 2]" 1
224 1 25 LEU QD 1 26 GLU H . . 4.930 3.916 2.459 4.254 . 0 0 "[ . 1 . 2]" 1
225 1 26 GLU H 1 26 GLU HA . . 2.850 2.836 2.797 2.842 . 0 0 "[ . 1 . 2]" 1
226 1 26 GLU H 1 26 GLU QB . . 2.870 2.071 2.045 2.116 . 0 0 "[ . 1 . 2]" 1
227 1 26 GLU H 1 26 GLU HG2 . . 4.570 4.150 3.560 4.516 . 0 0 "[ . 1 . 2]" 1
228 1 26 GLU H 1 26 GLU QG . . 3.770 3.345 3.018 3.710 . 0 0 "[ . 1 . 2]" 1
229 1 26 GLU H 1 26 GLU HG3 . . 4.570 3.556 3.106 4.043 . 0 0 "[ . 1 . 2]" 1
230 1 26 GLU H 1 27 LEU H . . 4.690 2.420 2.404 2.555 . 0 0 "[ . 1 . 2]" 1
231 1 26 GLU H 1 30 TRP HD1 . . 5.500 5.504 5.488 5.541 0.041 17 0 "[ . 1 . 2]" 1
232 1 26 GLU HA 1 26 GLU HG2 . . 4.240 2.283 2.002 2.854 . 0 0 "[ . 1 . 2]" 1
233 1 26 GLU HA 1 26 GLU QG . . 3.630 2.088 1.987 2.220 . 0 0 "[ . 1 . 2]" 1
234 1 26 GLU HA 1 26 GLU HG3 . . 4.240 2.712 2.090 3.344 . 0 0 "[ . 1 . 2]" 1
235 1 26 GLU HA 1 28 ASP H . . 4.900 4.264 4.115 4.374 . 0 0 "[ . 1 . 2]" 1
236 1 26 GLU HA 1 30 TRP HD1 . . 5.180 4.596 4.513 4.726 . 0 0 "[ . 1 . 2]" 1
237 1 26 GLU QB 1 27 LEU H . . 3.230 3.078 3.000 3.096 . 0 0 "[ . 1 . 2]" 1
238 1 26 GLU QB 1 29 LYS H . . 5.130 4.479 4.376 4.659 . 0 0 "[ . 1 . 2]" 1
239 1 26 GLU HB2 1 27 LEU H . . 3.720 3.443 3.269 3.740 0.020 17 0 "[ . 1 . 2]" 1
240 1 26 GLU HB3 1 27 LEU H . . 3.720 3.512 3.159 3.722 0.002 12 0 "[ . 1 . 2]" 1
241 1 26 GLU QG 1 27 LEU H . . 4.770 4.592 4.520 4.635 . 0 0 "[ . 1 . 2]" 1
242 1 26 GLU HG2 1 27 LEU H . . 5.500 5.134 4.841 5.368 . 0 0 "[ . 1 . 2]" 1
243 1 26 GLU HG3 1 27 LEU H . . 5.500 5.206 4.938 5.481 . 0 0 "[ . 1 . 2]" 1
244 1 27 LEU H 1 27 LEU HB2 . . 3.960 2.225 2.021 2.577 . 0 0 "[ . 1 . 2]" 1
245 1 27 LEU H 1 27 LEU QB . . 3.360 2.092 1.990 2.168 . 0 0 "[ . 1 . 2]" 1
246 1 27 LEU H 1 27 LEU HB3 . . 3.960 2.699 2.309 2.986 . 0 0 "[ . 1 . 2]" 1
247 1 27 LEU H 1 27 LEU MD1 . . 4.910 4.056 3.863 4.228 . 0 0 "[ . 1 . 2]" 1
248 1 27 LEU H 1 27 LEU QD . . 3.990 3.537 3.144 3.693 . 0 0 "[ . 1 . 2]" 1
249 1 27 LEU H 1 27 LEU MD2 . . 4.910 3.979 3.242 4.307 . 0 0 "[ . 1 . 2]" 1
250 1 27 LEU H 1 28 ASP H . . 4.090 2.736 2.652 2.876 . 0 0 "[ . 1 . 2]" 1
251 1 27 LEU H 1 28 ASP QB . . 4.750 4.507 4.350 4.675 . 0 0 "[ . 1 . 2]" 1
252 1 27 LEU H 1 30 TRP HD1 . . 5.470 4.024 3.974 4.082 . 0 0 "[ . 1 . 2]" 1
253 1 27 LEU HA 1 27 LEU MD1 . . 3.820 3.218 2.321 3.692 . 0 0 "[ . 1 . 2]" 1
254 1 27 LEU HA 1 27 LEU QD . . 3.220 2.586 1.895 3.082 . 0 0 "[ . 1 . 2]" 1
255 1 27 LEU HA 1 27 LEU MD2 . . 3.820 2.794 1.955 3.550 . 0 0 "[ . 1 . 2]" 1
256 1 27 LEU HA 1 27 LEU HG . . 4.130 2.797 2.263 3.698 . 0 0 "[ . 1 . 2]" 1
257 1 27 LEU HA 1 30 TRP HB2 . . 5.500 5.484 5.432 5.504 0.004 14 0 "[ . 1 . 2]" 1
258 1 27 LEU HA 1 30 TRP HD1 . . 4.050 2.050 1.982 2.181 . 0 0 "[ . 1 . 2]" 1
259 1 27 LEU HA 1 30 TRP HE1 . . 5.290 2.161 2.071 2.384 . 0 0 "[ . 1 . 2]" 1
260 1 27 LEU QB 1 28 ASP H . . 3.460 2.586 2.520 2.688 . 0 0 "[ . 1 . 2]" 1
261 1 27 LEU QB 1 30 TRP HD1 . . 4.460 4.134 3.936 4.237 . 0 0 "[ . 1 . 2]" 1
262 1 27 LEU QD 1 28 ASP H . . 3.700 3.413 2.537 3.702 0.002 7 0 "[ . 1 . 2]" 1
263 1 27 LEU QD 1 30 TRP HD1 . . 4.490 3.808 2.870 4.466 . 0 0 "[ . 1 . 2]" 1
264 1 27 LEU QD 1 30 TRP HE1 . . 3.520 2.423 1.655 3.126 . 0 0 "[ . 1 . 2]" 1
265 1 27 LEU QD 1 30 TRP HZ2 . . 4.290 2.996 2.308 3.599 . 0 0 "[ . 1 . 2]" 1
266 1 27 LEU QD 1 31 ALA H . . 5.070 3.844 2.987 4.369 . 0 0 "[ . 1 . 2]" 1
267 1 27 LEU MD1 1 28 ASP H . . 5.050 4.392 2.564 4.953 . 0 0 "[ . 1 . 2]" 1
268 1 27 LEU MD1 1 30 TRP HD1 . . 5.170 4.630 3.603 5.167 . 0 0 "[ . 1 . 2]" 1
269 1 27 LEU MD1 1 30 TRP HE1 . . 4.330 3.090 1.898 4.261 . 0 0 "[ . 1 . 2]" 1
270 1 27 LEU MD1 1 30 TRP HZ2 . . 5.290 3.893 2.343 5.070 . 0 0 "[ . 1 . 2]" 1
271 1 27 LEU MD2 1 28 ASP H . . 5.050 3.860 3.197 4.745 . 0 0 "[ . 1 . 2]" 1
272 1 27 LEU MD2 1 30 TRP HD1 . . 5.170 4.154 2.998 5.157 . 0 0 "[ . 1 . 2]" 1
273 1 27 LEU MD2 1 30 TRP HE1 . . 4.330 2.784 1.753 3.972 . 0 0 "[ . 1 . 2]" 1
274 1 27 LEU MD2 1 30 TRP HZ2 . . 5.290 3.448 2.396 4.235 . 0 0 "[ . 1 . 2]" 1
275 1 27 LEU HG 1 30 TRP HD1 . . 5.500 4.533 3.834 5.546 0.046 16 0 "[ . 1 . 2]" 1
276 1 27 LEU HG 1 30 TRP HE1 . . 5.260 2.706 1.950 4.053 . 0 0 "[ . 1 . 2]" 1
277 1 28 ASP H 1 28 ASP QB . . 3.480 2.142 2.022 2.310 . 0 0 "[ . 1 . 2]" 1
278 1 28 ASP H 1 29 LYS H . . 4.010 2.357 2.304 2.394 . 0 0 "[ . 1 . 2]" 1
279 1 28 ASP HA 1 31 ALA H . . 5.500 3.343 3.029 3.692 . 0 0 "[ . 1 . 2]" 1
280 1 28 ASP HA 1 31 ALA MB . . 3.830 2.050 1.953 2.368 . 0 0 "[ . 1 . 2]" 1
281 1 28 ASP QB 1 29 LYS H . . 4.020 3.070 2.676 3.626 . 0 0 "[ . 1 . 2]" 1
282 1 28 ASP QB 1 31 ALA MB . . 4.280 3.953 3.617 4.280 0.000 16 0 "[ . 1 . 2]" 1
283 1 29 LYS H 1 29 LYS QB . . 3.480 2.159 2.015 2.214 . 0 0 "[ . 1 . 2]" 1
284 1 29 LYS H 1 29 LYS QD . . 5.500 4.307 4.085 4.399 . 0 0 "[ . 1 . 2]" 1
285 1 29 LYS H 1 29 LYS HG2 . . 4.570 4.162 3.204 4.358 . 0 0 "[ . 1 . 2]" 1
286 1 29 LYS H 1 29 LYS QG . . 3.950 3.743 3.011 3.953 0.003 15 0 "[ . 1 . 2]" 1
287 1 29 LYS H 1 29 LYS HG3 . . 4.570 4.316 3.129 4.556 . 0 0 "[ . 1 . 2]" 1
288 1 29 LYS QB 1 30 TRP H . . 4.820 2.814 2.641 3.372 . 0 0 "[ . 1 . 2]" 1
289 1 29 LYS QB 1 30 TRP HA . . 4.980 4.302 4.149 4.790 . 0 0 "[ . 1 . 2]" 1
290 1 29 LYS QB 1 30 TRP HD1 . . 5.340 4.628 4.401 5.347 0.007 10 0 "[ . 1 . 2]" 1
291 1 29 LYS QB 1 32 SER QB . . 5.340 4.484 4.199 4.824 . 0 0 "[ . 1 . 2]" 1
292 1 29 LYS HB2 1 30 TRP H . . 5.500 3.902 3.791 4.241 . 0 0 "[ . 1 . 2]" 1
293 1 29 LYS HB3 1 30 TRP H . . 5.500 2.893 2.694 3.547 . 0 0 "[ . 1 . 2]" 1
294 1 29 LYS QD 1 30 TRP HD1 . . 5.500 5.376 5.107 5.514 0.014 17 0 "[ . 1 . 2]" 1
295 1 29 LYS QE 1 29 LYS QG . . 3.440 2.129 1.974 2.462 . 0 0 "[ . 1 . 2]" 1
296 1 30 TRP H 1 30 TRP HB2 . . 3.900 3.595 3.552 3.605 . 0 0 "[ . 1 . 2]" 1
297 1 30 TRP H 1 30 TRP HB3 . . 2.750 2.480 2.361 2.527 . 0 0 "[ . 1 . 2]" 1
298 1 30 TRP H 1 30 TRP HD1 . . 4.020 2.983 2.894 3.136 . 0 0 "[ . 1 . 2]" 1
299 1 30 TRP H 1 30 TRP HE1 . . 5.120 4.935 4.858 5.101 . 0 0 "[ . 1 . 2]" 1
300 1 30 TRP H 1 30 TRP HE3 . . 4.990 4.846 4.742 4.991 0.001 15 0 "[ . 1 . 2]" 1
301 1 30 TRP H 1 31 ALA H . . 3.790 2.355 2.272 2.495 . 0 0 "[ . 1 . 2]" 1
302 1 30 TRP H 1 31 ALA MB . . 5.500 3.962 3.921 4.069 . 0 0 "[ . 1 . 2]" 1
303 1 30 TRP HA 1 30 TRP HB3 . . 2.700 2.544 2.523 2.577 . 0 0 "[ . 1 . 2]" 1
304 1 30 TRP HA 1 30 TRP HD1 . . 4.890 4.752 4.718 4.807 . 0 0 "[ . 1 . 2]" 1
305 1 30 TRP HA 1 30 TRP HE3 . . 3.820 3.665 3.548 3.736 . 0 0 "[ . 1 . 2]" 1
306 1 30 TRP HA 1 32 SER H . . 4.950 3.705 3.620 3.882 . 0 0 "[ . 1 . 2]" 1
307 1 30 TRP HA 1 33 LEU H . . 4.350 3.773 3.556 3.935 . 0 0 "[ . 1 . 2]" 1
308 1 30 TRP HA 1 33 LEU HB2 . . 5.500 5.408 5.117 5.501 0.001 16 0 "[ . 1 . 2]" 1
309 1 30 TRP HA 1 33 LEU HB3 . . 5.300 3.927 3.606 4.248 . 0 0 "[ . 1 . 2]" 1
310 1 30 TRP HA 1 33 LEU MD1 . . 5.380 5.077 4.537 5.380 0.000 12 0 "[ . 1 . 2]" 1
311 1 30 TRP HB2 1 30 TRP HE3 . . 3.930 2.743 2.693 2.813 . 0 0 "[ . 1 . 2]" 1
312 1 30 TRP HB2 1 31 ALA H . . 4.550 3.912 3.817 4.017 . 0 0 "[ . 1 . 2]" 1
313 1 30 TRP HB3 1 31 ALA H . . 3.890 3.724 3.585 3.845 . 0 0 "[ . 1 . 2]" 1
314 1 30 TRP HD1 1 31 ALA H . . 5.500 3.580 3.253 3.790 . 0 0 "[ . 1 . 2]" 1
315 1 30 TRP HE3 1 31 ALA H . . 3.750 3.640 3.473 3.749 . 0 0 "[ . 1 . 2]" 1
316 1 30 TRP HE3 1 31 ALA HA . . 4.950 2.780 2.578 3.014 . 0 0 "[ . 1 . 2]" 1
317 1 30 TRP HE3 1 31 ALA MB . . 5.010 4.029 3.887 4.203 . 0 0 "[ . 1 . 2]" 1
318 1 30 TRP HE3 1 33 LEU HB2 . . 5.480 5.141 4.857 5.335 . 0 0 "[ . 1 . 2]" 1
319 1 30 TRP HE3 1 33 LEU HB3 . . 4.630 3.620 3.272 3.831 . 0 0 "[ . 1 . 2]" 1
320 1 30 TRP HE3 1 33 LEU MD1 . . 4.160 3.441 2.977 3.754 . 0 0 "[ . 1 . 2]" 1
321 1 30 TRP HE3 1 33 LEU MD2 . . 4.380 2.465 2.029 3.079 . 0 0 "[ . 1 . 2]" 1
322 1 30 TRP HE3 1 33 LEU HG . . 5.500 5.194 4.899 5.500 0.000 15 0 "[ . 1 . 2]" 1
323 1 30 TRP HH2 1 33 LEU MD2 . . 4.640 4.184 3.989 4.440 . 0 0 "[ . 1 . 2]" 1
324 1 30 TRP HZ2 1 31 ALA MB . . 5.500 3.397 3.245 3.628 . 0 0 "[ . 1 . 2]" 1
325 1 30 TRP HZ3 1 33 LEU MD1 . . 4.860 3.647 3.074 3.963 . 0 0 "[ . 1 . 2]" 1
326 1 30 TRP HZ3 1 33 LEU MD2 . . 3.850 2.259 2.085 2.476 . 0 0 "[ . 1 . 2]" 1
327 1 31 ALA H 1 31 ALA MB . . 3.230 2.148 2.110 2.164 . 0 0 "[ . 1 . 2]" 1
328 1 31 ALA H 1 32 SER H . . 4.140 2.675 2.583 2.722 . 0 0 "[ . 1 . 2]" 1
329 1 31 ALA H 1 34 TRP HD1 . . 5.500 5.087 4.758 5.408 . 0 0 "[ . 1 . 2]" 1
330 1 31 ALA HA 1 32 SER HA . . 5.500 4.833 4.797 4.861 . 0 0 "[ . 1 . 2]" 1
331 1 31 ALA HA 1 33 LEU H . . 5.170 3.595 3.439 3.798 . 0 0 "[ . 1 . 2]" 1
332 1 31 ALA HA 1 33 LEU HB3 . . 5.500 4.343 4.016 4.561 . 0 0 "[ . 1 . 2]" 1
333 1 31 ALA HA 1 34 TRP H . . 5.250 3.646 3.456 3.874 . 0 0 "[ . 1 . 2]" 1
334 1 31 ALA HA 1 34 TRP HD1 . . 3.630 2.705 2.428 3.040 . 0 0 "[ . 1 . 2]" 1
335 1 31 ALA MB 1 32 SER H . . 4.450 3.003 2.923 3.040 . 0 0 "[ . 1 . 2]" 1
336 1 31 ALA MB 1 33 LEU H . . 4.940 4.414 4.292 4.520 . 0 0 "[ . 1 . 2]" 1
337 1 31 ALA MB 1 34 TRP QB . . 5.040 3.994 3.746 4.345 . 0 0 "[ . 1 . 2]" 1
338 1 31 ALA MB 1 34 TRP HD1 . . 4.710 2.352 1.981 2.705 . 0 0 "[ . 1 . 2]" 1
339 1 31 ALA MB 1 34 TRP HE1 . . 5.500 3.501 3.096 4.162 . 0 0 "[ . 1 . 2]" 1
340 1 31 ALA MB 1 35 ASN HD21 . . 5.480 5.023 4.577 5.459 . 0 0 "[ . 1 . 2]" 1
341 1 31 ALA MB 1 35 ASN QD . . 4.760 4.341 3.901 4.760 . 8 0 "[ . 1 . 2]" 1
342 1 31 ALA MB 1 35 ASN HD22 . . 5.480 4.801 4.103 5.451 . 0 0 "[ . 1 . 2]" 1
343 1 32 SER H 1 32 SER QB . . 3.670 2.079 2.002 2.195 . 0 0 "[ . 1 . 2]" 1
344 1 32 SER H 1 33 LEU H . . 3.900 2.722 2.649 2.791 . 0 0 "[ . 1 . 2]" 1
345 1 32 SER QB 1 33 LEU H . . 4.300 3.108 2.848 3.566 . 0 0 "[ . 1 . 2]" 1
346 1 33 LEU H 1 33 LEU HB2 . . 3.520 3.328 3.238 3.412 . 0 0 "[ . 1 . 2]" 1
347 1 33 LEU H 1 33 LEU HB3 . . 3.670 2.030 1.984 2.098 . 0 0 "[ . 1 . 2]" 1
348 1 33 LEU H 1 33 LEU MD1 . . 4.230 4.087 3.941 4.155 . 0 0 "[ . 1 . 2]" 1
349 1 33 LEU H 1 33 LEU MD2 . . 4.380 2.371 2.015 2.613 . 0 0 "[ . 1 . 2]" 1
350 1 33 LEU H 1 33 LEU HG . . 4.210 4.043 3.886 4.211 0.001 12 0 "[ . 1 . 2]" 1
351 1 33 LEU HA 1 33 LEU MD2 . . 3.710 3.628 3.517 3.710 0.000 11 0 "[ . 1 . 2]" 1
352 1 33 LEU HA 1 33 LEU HG . . 3.740 3.449 3.346 3.567 . 0 0 "[ . 1 . 2]" 1
353 1 33 LEU HB2 1 33 LEU HG . . 2.770 2.555 2.496 2.584 . 0 0 "[ . 1 . 2]" 1
354 1 33 LEU HB2 1 34 TRP H . . 5.500 4.290 4.170 4.413 . 0 0 "[ . 1 . 2]" 1
355 1 33 LEU HB3 1 33 LEU MD2 . . 2.810 2.271 2.174 2.385 . 0 0 "[ . 1 . 2]" 1
356 1 33 LEU HB3 1 34 TRP H . . 5.500 3.657 3.445 3.812 . 0 0 "[ . 1 . 2]" 1
357 1 33 LEU HG 1 34 TRP H . . 5.500 3.205 2.819 3.605 . 0 0 "[ . 1 . 2]" 1
358 1 33 LEU HG 1 34 TRP HE3 . . 5.500 4.171 3.837 4.574 . 0 0 "[ . 1 . 2]" 1
359 1 34 TRP H 1 34 TRP HB2 . . 3.800 2.443 2.364 2.539 . 0 0 "[ . 1 . 2]" 1
360 1 34 TRP H 1 34 TRP QB . . 3.170 2.401 2.331 2.486 . 0 0 "[ . 1 . 2]" 1
361 1 34 TRP H 1 34 TRP HB3 . . 3.800 3.546 3.536 3.568 . 0 0 "[ . 1 . 2]" 1
362 1 34 TRP H 1 34 TRP HD1 . . 4.980 3.213 3.058 3.329 . 0 0 "[ . 1 . 2]" 1
363 1 34 TRP H 1 34 TRP HE3 . . 4.590 4.459 4.295 4.569 . 0 0 "[ . 1 . 2]" 1
364 1 34 TRP H 1 35 ASN H . . 3.850 2.813 2.577 3.093 . 0 0 "[ . 1 . 2]" 1
365 1 34 TRP HA 1 34 TRP HD1 . . 4.790 4.573 4.507 4.629 . 0 0 "[ . 1 . 2]" 1
366 1 34 TRP HA 1 34 TRP HE3 . . 3.940 2.118 2.011 2.264 . 0 0 "[ . 1 . 2]" 1
367 1 34 TRP HA 1 34 TRP HZ3 . . 5.500 4.385 4.318 4.498 . 0 0 "[ . 1 . 2]" 1
368 1 34 TRP QB 1 34 TRP HE3 . . 3.030 2.882 2.814 2.931 . 0 0 "[ . 1 . 2]" 1
369 1 34 TRP QB 1 35 ASN H . . 4.470 2.302 2.176 2.449 . 0 0 "[ . 1 . 2]" 1
370 1 34 TRP HD1 1 35 ASN H . . 4.670 4.590 4.450 4.670 0.000 14 0 "[ . 1 . 2]" 1
371 1 35 ASN H 1 35 ASN HB2 . . 4.010 3.121 2.282 3.888 . 0 0 "[ . 1 . 2]" 1
372 1 35 ASN H 1 35 ASN QB . . 3.430 2.764 2.255 3.384 . 0 0 "[ . 1 . 2]" 1
373 1 35 ASN H 1 35 ASN HB3 . . 4.010 3.425 2.700 3.900 . 0 0 "[ . 1 . 2]" 1
374 1 35 ASN H 1 35 ASN QD . . 4.550 2.461 1.870 3.257 . 0 0 "[ . 1 . 2]" 1
375 1 35 ASN HA 1 35 ASN HD22 . . 5.500 4.821 4.071 5.241 . 0 0 "[ . 1 . 2]" 1
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