NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612964 |
2nct   |
26035 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nct
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 357
_Distance_constraint_stats_list.Viol_count 145
_Distance_constraint_stats_list.Viol_total 26.306
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0091
_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 2 LYS 0.000 0.000 11 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 0.000 0.000 13 0 "[ . 1 . 2]"
1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 0.001 0.001 12 0 "[ . 1 . 2]"
1 11 TRP 0.000 0.000 16 0 "[ . 1 . 2]"
1 12 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 TRP 1.008 0.018 17 0 "[ . 1 . 2]"
1 14 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ILE 0.871 0.018 17 0 "[ . 1 . 2]"
1 17 THR 0.247 0.013 5 0 "[ . 1 . 2]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.001 0.000 8 0 "[ . 1 . 2]"
1 21 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ILE 0.000 0.000 5 0 "[ . 1 . 2]"
1 24 LYS 0.001 0.001 20 0 "[ . 1 . 2]"
1 25 LEU 0.001 0.001 16 0 "[ . 1 . 2]"
1 26 PHE 0.002 0.001 13 0 "[ . 1 . 2]"
1 27 ILE 0.000 0.000 2 0 "[ . 1 . 2]"
1 28 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ILE 0.091 0.010 14 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 2 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 6 0 "[ . 1 . 2]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 LYS HA 1 2 LYS QB . . 2.310 2.307 2.297 2.310 0.000 11 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 2 LYS QD . . 2.400 2.207 2.015 2.378 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS HB2 1 3 LYS H . . 5.500 3.961 2.907 4.499 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS HB3 1 3 LYS H . . 5.500 3.481 2.048 4.517 . 0 0 "[ . 1 . 2]" 1
5 1 3 LYS H 1 3 LYS QG . . 4.760 3.476 2.217 4.249 . 0 0 "[ . 1 . 2]" 1
6 1 4 LYS H 1 4 LYS HA . . 2.830 2.715 2.273 2.830 0.000 13 0 "[ . 1 . 2]" 1
7 1 4 LYS H 1 4 LYS QG . . 3.380 2.942 2.311 3.355 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS HA 1 4 LYS QG . . 2.390 2.190 2.054 2.376 . 0 0 "[ . 1 . 2]" 1
9 1 4 LYS HB2 1 5 ASP H . . 4.480 3.528 2.088 4.461 . 0 0 "[ . 1 . 2]" 1
10 1 4 LYS HB3 1 5 ASP H . . 4.480 3.010 2.013 4.343 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS QG 1 5 ASP H . . 5.040 3.887 3.041 4.579 . 0 0 "[ . 1 . 2]" 1
12 1 5 ASP H 1 6 LYS H . . 4.480 3.931 2.701 4.458 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASP QB 1 6 LYS H . . 4.160 3.343 2.136 3.912 . 0 0 "[ . 1 . 2]" 1
14 1 5 ASP HB2 1 6 LYS H . . 4.990 4.196 3.129 4.589 . 0 0 "[ . 1 . 2]" 1
15 1 5 ASP HB3 1 6 LYS H . . 4.990 3.580 2.156 4.498 . 0 0 "[ . 1 . 2]" 1
16 1 6 LYS H 1 6 LYS QB . . 3.540 2.131 2.044 2.258 . 0 0 "[ . 1 . 2]" 1
17 1 6 LYS H 1 6 LYS QG . . 4.390 3.525 2.680 4.085 . 0 0 "[ . 1 . 2]" 1
18 1 6 LYS H 1 7 TRP H . . 3.610 2.500 2.346 2.876 . 0 0 "[ . 1 . 2]" 1
19 1 6 LYS HA 1 6 LYS QB . . 2.550 2.512 2.465 2.540 . 0 0 "[ . 1 . 2]" 1
20 1 6 LYS HA 1 6 LYS QD . . 2.400 2.252 2.005 2.396 . 0 0 "[ . 1 . 2]" 1
21 1 6 LYS HA 1 6 LYS QG . . 2.550 2.420 2.282 2.535 . 0 0 "[ . 1 . 2]" 1
22 1 6 LYS QB 1 6 LYS QE . . 2.760 2.336 1.970 2.755 . 0 0 "[ . 1 . 2]" 1
23 1 6 LYS QB 1 7 TRP H . . 4.240 2.762 2.486 2.959 . 0 0 "[ . 1 . 2]" 1
24 1 6 LYS QE 1 6 LYS QG . . 3.150 2.175 2.009 2.430 . 0 0 "[ . 1 . 2]" 1
25 1 6 LYS QG 1 7 TRP H . . 5.330 4.426 4.002 4.697 . 0 0 "[ . 1 . 2]" 1
26 1 7 TRP H 1 7 TRP QB . . 3.370 2.463 2.058 2.688 . 0 0 "[ . 1 . 2]" 1
27 1 7 TRP H 1 7 TRP HD1 . . 4.390 3.272 2.196 4.390 . 0 0 "[ . 1 . 2]" 1
28 1 7 TRP HA 1 7 TRP HE3 . . 4.860 4.001 2.965 4.657 . 0 0 "[ . 1 . 2]" 1
29 1 7 TRP HA 1 10 LEU HB2 . . 5.060 2.929 2.368 3.429 . 0 0 "[ . 1 . 2]" 1
30 1 7 TRP HA 1 10 LEU HB3 . . 4.860 3.318 2.726 3.806 . 0 0 "[ . 1 . 2]" 1
31 1 7 TRP HA 1 10 LEU MD2 . . 4.890 4.609 4.111 4.883 . 0 0 "[ . 1 . 2]" 1
32 1 7 TRP QB 1 7 TRP HD1 . . 2.660 2.631 2.584 2.660 . 0 0 "[ . 1 . 2]" 1
33 1 7 TRP QB 1 7 TRP HE3 . . 2.610 2.530 2.493 2.603 . 0 0 "[ . 1 . 2]" 1
34 1 7 TRP QB 1 8 ALA H . . 4.200 3.161 2.460 3.591 . 0 0 "[ . 1 . 2]" 1
35 1 8 ALA H 1 8 ALA MB . . 3.550 2.155 2.023 2.264 . 0 0 "[ . 1 . 2]" 1
36 1 8 ALA H 1 9 SER H . . 5.320 2.722 2.417 2.887 . 0 0 "[ . 1 . 2]" 1
37 1 8 ALA HA 1 11 TRP QB . . 3.520 3.031 2.434 3.505 . 0 0 "[ . 1 . 2]" 1
38 1 8 ALA HA 1 11 TRP HD1 . . 5.500 4.192 2.160 5.434 . 0 0 "[ . 1 . 2]" 1
39 1 8 ALA MB 1 9 SER H . . 4.020 2.589 2.329 2.813 . 0 0 "[ . 1 . 2]" 1
40 1 9 SER H 1 9 SER QB . . 3.310 2.243 2.049 2.841 . 0 0 "[ . 1 . 2]" 1
41 1 9 SER H 1 10 LEU H . . 3.980 2.607 2.354 2.882 . 0 0 "[ . 1 . 2]" 1
42 1 9 SER HA 1 12 ASN HB2 . . 5.500 3.015 2.168 3.912 . 0 0 "[ . 1 . 2]" 1
43 1 9 SER HA 1 12 ASN HB3 . . 5.500 4.060 2.884 5.259 . 0 0 "[ . 1 . 2]" 1
44 1 9 SER HB2 1 10 LEU H . . 5.200 3.579 2.553 4.208 . 0 0 "[ . 1 . 2]" 1
45 1 9 SER HB3 1 10 LEU H . . 5.200 3.051 2.399 4.065 . 0 0 "[ . 1 . 2]" 1
46 1 10 LEU H 1 10 LEU HB2 . . 3.790 2.198 2.106 2.330 . 0 0 "[ . 1 . 2]" 1
47 1 10 LEU H 1 10 LEU HB3 . . 3.540 2.883 2.700 3.015 . 0 0 "[ . 1 . 2]" 1
48 1 10 LEU H 1 10 LEU MD1 . . 4.470 3.945 3.708 4.119 . 0 0 "[ . 1 . 2]" 1
49 1 10 LEU HA 1 10 LEU HB2 . . 2.700 2.639 2.553 2.701 0.001 12 0 "[ . 1 . 2]" 1
50 1 10 LEU HA 1 10 LEU MD1 . . 3.890 3.524 3.419 3.706 . 0 0 "[ . 1 . 2]" 1
51 1 10 LEU HA 1 10 LEU MD2 . . 3.280 3.120 2.661 3.278 . 0 0 "[ . 1 . 2]" 1
52 1 10 LEU HA 1 10 LEU HG . . 2.400 2.265 2.178 2.348 . 0 0 "[ . 1 . 2]" 1
53 1 10 LEU HA 1 13 TRP HB2 . . 5.350 3.091 2.829 3.316 . 0 0 "[ . 1 . 2]" 1
54 1 10 LEU HA 1 13 TRP HD1 . . 5.500 5.431 5.302 5.500 . 0 0 "[ . 1 . 2]" 1
55 1 10 LEU HB2 1 10 LEU MD1 . . 2.400 2.096 1.961 2.282 . 0 0 "[ . 1 . 2]" 1
56 1 10 LEU HB2 1 10 LEU MD2 . . 3.220 3.109 3.040 3.176 . 0 0 "[ . 1 . 2]" 1
57 1 10 LEU HB3 1 10 LEU MD2 . . 2.690 2.124 1.993 2.227 . 0 0 "[ . 1 . 2]" 1
58 1 11 TRP H 1 11 TRP QB . . 3.500 2.272 2.158 2.440 . 0 0 "[ . 1 . 2]" 1
59 1 11 TRP H 1 12 ASN H . . 4.010 2.702 2.529 2.808 . 0 0 "[ . 1 . 2]" 1
60 1 11 TRP HA 1 11 TRP QB . . 2.470 2.423 2.329 2.470 . 16 0 "[ . 1 . 2]" 1
61 1 11 TRP HA 1 11 TRP HD1 . . 4.990 3.677 2.643 4.604 . 0 0 "[ . 1 . 2]" 1
62 1 11 TRP HA 1 11 TRP HE3 . . 4.800 3.570 2.072 4.786 . 0 0 "[ . 1 . 2]" 1
63 1 11 TRP HA 1 14 PHE HB2 . . 4.700 3.652 3.173 4.052 . 0 0 "[ . 1 . 2]" 1
64 1 11 TRP HA 1 14 PHE QB . . 4.050 3.507 3.119 3.818 . 0 0 "[ . 1 . 2]" 1
65 1 11 TRP HA 1 14 PHE HB3 . . 4.700 4.588 4.341 4.699 . 0 0 "[ . 1 . 2]" 1
66 1 11 TRP QB 1 12 ASN H . . 3.900 2.740 2.579 2.916 . 0 0 "[ . 1 . 2]" 1
67 1 12 ASN H 1 12 ASN HB2 . . 3.800 2.202 2.079 2.647 . 0 0 "[ . 1 . 2]" 1
68 1 12 ASN H 1 12 ASN HB3 . . 3.800 3.202 2.418 3.587 . 0 0 "[ . 1 . 2]" 1
69 1 12 ASN H 1 13 TRP H . . 3.790 2.572 2.395 2.699 . 0 0 "[ . 1 . 2]" 1
70 1 13 TRP H 1 13 TRP HB3 . . 4.010 2.685 2.684 2.693 . 0 0 "[ . 1 . 2]" 1
71 1 13 TRP H 1 13 TRP HD1 . . 4.750 4.729 4.718 4.731 . 0 0 "[ . 1 . 2]" 1
72 1 13 TRP H 1 14 PHE H . . 3.620 2.672 2.670 2.676 . 0 0 "[ . 1 . 2]" 1
73 1 13 TRP HA 1 13 TRP HD1 . . 4.990 3.033 3.028 3.035 . 0 0 "[ . 1 . 2]" 1
74 1 13 TRP HA 1 13 TRP HE3 . . 4.540 4.545 4.544 4.548 0.008 20 0 "[ . 1 . 2]" 1
75 1 13 TRP HA 1 16 ILE HB . . 2.400 2.411 2.410 2.412 0.012 19 0 "[ . 1 . 2]" 1
76 1 13 TRP HA 1 16 ILE MD . . 3.280 1.971 1.969 1.971 . 0 0 "[ . 1 . 2]" 1
77 1 13 TRP HA 1 16 ILE MG . . 4.700 3.808 3.807 3.809 . 0 0 "[ . 1 . 2]" 1
78 1 13 TRP HB2 1 14 PHE H . . 4.050 4.033 4.025 4.035 . 0 0 "[ . 1 . 2]" 1
79 1 13 TRP HB3 1 13 TRP HE3 . . 2.550 2.506 2.505 2.507 . 0 0 "[ . 1 . 2]" 1
80 1 13 TRP HB3 1 14 PHE H . . 3.740 3.069 3.059 3.070 . 0 0 "[ . 1 . 2]" 1
81 1 13 TRP HD1 1 16 ILE MD . . 4.120 4.124 4.123 4.126 0.006 13 0 "[ . 1 . 2]" 1
82 1 13 TRP HE1 1 17 THR MG . . 5.500 5.512 5.512 5.513 0.013 5 0 "[ . 1 . 2]" 1
83 1 13 TRP HE3 1 14 PHE HA . . 4.680 3.206 3.204 3.213 . 0 0 "[ . 1 . 2]" 1
84 1 13 TRP HE3 1 16 ILE MG . . 5.500 5.518 5.517 5.518 0.018 17 0 "[ . 1 . 2]" 1
85 1 13 TRP HE3 1 17 THR MG . . 4.970 3.569 3.558 3.571 . 0 0 "[ . 1 . 2]" 1
86 1 13 TRP HZ2 1 17 THR MG . . 5.500 3.807 3.805 3.814 . 0 0 "[ . 1 . 2]" 1
87 1 14 PHE H 1 14 PHE HB2 . . 3.650 2.465 2.194 2.602 . 0 0 "[ . 1 . 2]" 1
88 1 14 PHE H 1 14 PHE QB . . 3.180 2.234 2.136 2.257 . 0 0 "[ . 1 . 2]" 1
89 1 14 PHE H 1 14 PHE HB3 . . 3.650 2.612 2.467 2.940 . 0 0 "[ . 1 . 2]" 1
90 1 14 PHE HA 1 14 PHE QD . . 4.250 2.520 2.043 3.117 . 0 0 "[ . 1 . 2]" 1
91 1 14 PHE QB 1 15 ASP H . . 3.610 2.221 2.167 2.274 . 0 0 "[ . 1 . 2]" 1
92 1 15 ASP H 1 15 ASP HB2 . . 2.700 2.463 2.381 2.643 . 0 0 "[ . 1 . 2]" 1
93 1 15 ASP H 1 15 ASP HB3 . . 2.700 2.602 2.423 2.688 . 0 0 "[ . 1 . 2]" 1
94 1 15 ASP HA 1 15 ASP QB . . 2.530 2.373 2.306 2.403 . 0 0 "[ . 1 . 2]" 1
95 1 16 ILE H 1 16 ILE HB . . 2.400 2.394 2.392 2.395 . 0 0 "[ . 1 . 2]" 1
96 1 16 ILE H 1 16 ILE MD . . 3.270 1.934 1.933 1.938 . 0 0 "[ . 1 . 2]" 1
97 1 16 ILE H 1 16 ILE HG12 . . 4.520 3.931 3.930 3.933 . 0 0 "[ . 1 . 2]" 1
98 1 16 ILE H 1 16 ILE HG13 . . 3.790 3.370 3.369 3.374 . 0 0 "[ . 1 . 2]" 1
99 1 16 ILE H 1 16 ILE MG . . 3.770 3.735 3.734 3.735 . 0 0 "[ . 1 . 2]" 1
100 1 16 ILE HA 1 16 ILE MD . . 3.020 3.031 3.030 3.031 0.011 16 0 "[ . 1 . 2]" 1
101 1 16 ILE HA 1 16 ILE HG12 . . 3.790 3.545 3.544 3.546 . 0 0 "[ . 1 . 2]" 1
102 1 16 ILE HA 1 16 ILE HG13 . . 2.530 2.269 2.268 2.270 . 0 0 "[ . 1 . 2]" 1
103 1 16 ILE HA 1 19 TRP H . . 5.500 3.133 2.979 3.235 . 0 0 "[ . 1 . 2]" 1
104 1 16 ILE HA 1 19 TRP HB2 . . 4.970 2.454 2.321 2.588 . 0 0 "[ . 1 . 2]" 1
105 1 16 ILE HA 1 19 TRP QB . . 4.110 1.979 1.920 2.113 . 0 0 "[ . 1 . 2]" 1
106 1 16 ILE HA 1 19 TRP HB3 . . 4.970 2.095 2.000 2.352 . 0 0 "[ . 1 . 2]" 1
107 1 16 ILE HA 1 19 TRP HD1 . . 5.350 5.193 4.938 5.322 . 0 0 "[ . 1 . 2]" 1
108 1 16 ILE HA 1 19 TRP HE3 . . 4.500 3.342 2.979 4.311 . 0 0 "[ . 1 . 2]" 1
109 1 16 ILE HA 1 20 LEU H . . 4.120 3.982 3.826 4.111 . 0 0 "[ . 1 . 2]" 1
110 1 16 ILE HA 1 20 LEU HB2 . . 5.500 5.362 5.216 5.499 . 0 0 "[ . 1 . 2]" 1
111 1 16 ILE HB 1 16 ILE MD . . 2.400 2.243 2.241 2.245 . 0 0 "[ . 1 . 2]" 1
112 1 16 ILE HB 1 16 ILE HG12 . . 2.700 2.597 2.596 2.598 . 0 0 "[ . 1 . 2]" 1
113 1 16 ILE MD 1 19 TRP HE3 . . 5.500 5.037 4.513 5.439 . 0 0 "[ . 1 . 2]" 1
114 1 16 ILE HG13 1 16 ILE MG . . 2.700 2.625 2.623 2.626 . 0 0 "[ . 1 . 2]" 1
115 1 16 ILE MG 1 17 THR H . . 4.590 3.525 3.523 3.526 . 0 0 "[ . 1 . 2]" 1
116 1 16 ILE MG 1 19 TRP HE3 . . 5.500 2.422 2.053 5.495 . 0 0 "[ . 1 . 2]" 1
117 1 17 THR H 1 17 THR HB . . 3.250 2.941 2.940 2.948 . 0 0 "[ . 1 . 2]" 1
118 1 17 THR H 1 17 THR MG . . 4.030 3.662 3.659 3.663 . 0 0 "[ . 1 . 2]" 1
119 1 17 THR H 1 18 ASN H . . 3.020 2.879 2.794 2.951 . 0 0 "[ . 1 . 2]" 1
120 1 17 THR HA 1 17 THR HB . . 3.000 2.991 2.990 2.992 . 0 0 "[ . 1 . 2]" 1
121 1 17 THR HA 1 17 THR MG . . 2.570 2.109 2.107 2.110 . 0 0 "[ . 1 . 2]" 1
122 1 17 THR HB 1 18 ASN H . . 2.700 2.390 2.216 2.647 . 0 0 "[ . 1 . 2]" 1
123 1 17 THR MG 1 18 ASN H . . 5.190 3.740 3.616 3.905 . 0 0 "[ . 1 . 2]" 1
124 1 18 ASN H 1 18 ASN HB2 . . 3.430 2.340 2.118 2.774 . 0 0 "[ . 1 . 2]" 1
125 1 18 ASN H 1 18 ASN QB . . 2.790 2.195 2.094 2.297 . 0 0 "[ . 1 . 2]" 1
126 1 18 ASN H 1 18 ASN HB3 . . 3.430 2.903 2.405 3.357 . 0 0 "[ . 1 . 2]" 1
127 1 18 ASN H 1 19 TRP H . . 3.980 2.371 2.319 2.459 . 0 0 "[ . 1 . 2]" 1
128 1 18 ASN QB 1 18 ASN HD21 . . 2.790 2.201 2.087 2.540 . 0 0 "[ . 1 . 2]" 1
129 1 18 ASN QB 1 19 TRP H . . 3.270 2.914 2.791 2.985 . 0 0 "[ . 1 . 2]" 1
130 1 19 TRP H 1 19 TRP HB2 . . 4.050 2.491 2.409 2.571 . 0 0 "[ . 1 . 2]" 1
131 1 19 TRP H 1 19 TRP QB . . 3.550 2.251 2.238 2.256 . 0 0 "[ . 1 . 2]" 1
132 1 19 TRP H 1 19 TRP HB3 . . 4.050 2.573 2.491 2.658 . 0 0 "[ . 1 . 2]" 1
133 1 19 TRP H 1 19 TRP HD1 . . 5.050 4.827 4.697 4.956 . 0 0 "[ . 1 . 2]" 1
134 1 19 TRP H 1 20 LEU H . . 4.300 2.870 2.767 2.985 . 0 0 "[ . 1 . 2]" 1
135 1 19 TRP HB2 1 20 LEU H . . 4.200 3.803 3.685 3.906 . 0 0 "[ . 1 . 2]" 1
136 1 19 TRP HB3 1 20 LEU H . . 4.200 2.448 2.213 2.646 . 0 0 "[ . 1 . 2]" 1
137 1 19 TRP HD1 1 23 ILE MG . . 3.700 3.461 2.556 3.667 . 0 0 "[ . 1 . 2]" 1
138 1 19 TRP HE1 1 23 ILE MD . . 5.500 5.045 2.849 5.460 . 0 0 "[ . 1 . 2]" 1
139 1 19 TRP HE1 1 23 ILE MG . . 3.990 2.960 2.319 3.177 . 0 0 "[ . 1 . 2]" 1
140 1 19 TRP HZ2 1 23 ILE MD . . 5.180 4.536 3.861 5.179 . 0 0 "[ . 1 . 2]" 1
141 1 20 LEU H 1 20 LEU HB2 . . 3.230 2.075 2.042 2.162 . 0 0 "[ . 1 . 2]" 1
142 1 20 LEU H 1 20 LEU HB3 . . 3.520 3.366 3.284 3.480 . 0 0 "[ . 1 . 2]" 1
143 1 20 LEU H 1 20 LEU QD . . 3.150 2.891 2.465 3.149 . 0 0 "[ . 1 . 2]" 1
144 1 20 LEU H 1 20 LEU HG . . 4.020 3.736 3.110 4.020 0.000 8 0 "[ . 1 . 2]" 1
145 1 20 LEU H 1 21 TRP H . . 3.480 2.638 2.516 2.730 . 0 0 "[ . 1 . 2]" 1
146 1 20 LEU HA 1 20 LEU HB2 . . 2.980 2.897 2.840 2.951 . 0 0 "[ . 1 . 2]" 1
147 1 20 LEU HA 1 20 LEU MD1 . . 3.790 3.266 2.949 3.719 . 0 0 "[ . 1 . 2]" 1
148 1 20 LEU HA 1 20 LEU QD . . 3.280 2.863 2.682 2.946 . 0 0 "[ . 1 . 2]" 1
149 1 20 LEU HA 1 20 LEU MD2 . . 3.790 3.272 2.750 3.542 . 0 0 "[ . 1 . 2]" 1
150 1 20 LEU HA 1 23 ILE H . . 3.770 3.592 3.562 3.627 . 0 0 "[ . 1 . 2]" 1
151 1 20 LEU HA 1 23 ILE MD . . 2.400 2.097 1.977 2.219 . 0 0 "[ . 1 . 2]" 1
152 1 20 LEU HA 1 23 ILE HG12 . . 4.950 2.021 2.000 2.063 . 0 0 "[ . 1 . 2]" 1
153 1 20 LEU HA 1 23 ILE MG . . 2.970 2.964 2.939 2.970 0.000 5 0 "[ . 1 . 2]" 1
154 1 20 LEU HB2 1 20 LEU QD . . 2.390 2.036 1.937 2.101 . 0 0 "[ . 1 . 2]" 1
155 1 20 LEU HB3 1 21 TRP H . . 3.650 3.363 3.260 3.467 . 0 0 "[ . 1 . 2]" 1
156 1 20 LEU HB3 1 21 TRP HA . . 4.350 4.031 3.989 4.104 . 0 0 "[ . 1 . 2]" 1
157 1 20 LEU HB3 1 23 ILE MD . . 3.850 3.734 3.541 3.849 . 0 0 "[ . 1 . 2]" 1
158 1 21 TRP H 1 21 TRP QB . . 3.220 2.119 2.098 2.133 . 0 0 "[ . 1 . 2]" 1
159 1 21 TRP H 1 21 TRP HD1 . . 4.080 4.027 3.964 4.067 . 0 0 "[ . 1 . 2]" 1
160 1 21 TRP H 1 22 TYR H . . 5.500 2.367 2.360 2.391 . 0 0 "[ . 1 . 2]" 1
161 1 21 TRP HA 1 21 TRP HD1 . . 4.900 3.428 3.072 3.812 . 0 0 "[ . 1 . 2]" 1
162 1 21 TRP HA 1 21 TRP HE3 . . 4.700 3.806 3.274 4.229 . 0 0 "[ . 1 . 2]" 1
163 1 21 TRP HA 1 24 LYS H . . 5.500 3.682 3.625 3.733 . 0 0 "[ . 1 . 2]" 1
164 1 21 TRP QB 1 22 TYR H . . 4.120 2.950 2.895 2.985 . 0 0 "[ . 1 . 2]" 1
165 1 21 TRP HE3 1 22 TYR HA . . 4.540 4.228 4.123 4.371 . 0 0 "[ . 1 . 2]" 1
166 1 21 TRP HE3 1 25 LEU MD1 . . 4.850 4.780 4.671 4.841 . 0 0 "[ . 1 . 2]" 1
167 1 21 TRP HE3 1 25 LEU MD2 . . 5.180 2.122 1.969 2.336 . 0 0 "[ . 1 . 2]" 1
168 1 22 TYR H 1 22 TYR HB2 . . 2.990 2.627 2.471 2.816 . 0 0 "[ . 1 . 2]" 1
169 1 22 TYR H 1 22 TYR HB3 . . 3.560 2.514 2.369 2.654 . 0 0 "[ . 1 . 2]" 1
170 1 22 TYR H 1 23 ILE H . . 4.300 2.450 2.413 2.487 . 0 0 "[ . 1 . 2]" 1
171 1 22 TYR HA 1 22 TYR HB2 . . 2.550 2.472 2.395 2.547 . 0 0 "[ . 1 . 2]" 1
172 1 22 TYR HA 1 22 TYR QD . . 4.110 2.845 2.373 3.080 . 0 0 "[ . 1 . 2]" 1
173 1 22 TYR HA 1 24 LYS H . . 4.660 3.920 3.864 3.980 . 0 0 "[ . 1 . 2]" 1
174 1 22 TYR HA 1 25 LEU MD1 . . 2.810 2.658 2.492 2.769 . 0 0 "[ . 1 . 2]" 1
175 1 22 TYR HA 1 25 LEU MD2 . . 4.100 2.004 1.971 2.086 . 0 0 "[ . 1 . 2]" 1
176 1 22 TYR HA 1 25 LEU HG . . 2.810 2.212 2.152 2.316 . 0 0 "[ . 1 . 2]" 1
177 1 22 TYR HA 1 26 PHE H . . 4.540 3.749 3.695 3.844 . 0 0 "[ . 1 . 2]" 1
178 1 22 TYR HB2 1 23 ILE H . . 4.080 3.876 3.753 3.980 . 0 0 "[ . 1 . 2]" 1
179 1 22 TYR HB3 1 23 ILE H . . 5.030 2.638 2.582 2.689 . 0 0 "[ . 1 . 2]" 1
180 1 22 TYR HB3 1 23 ILE MG . . 4.210 3.347 3.196 3.487 . 0 0 "[ . 1 . 2]" 1
181 1 22 TYR QD 1 23 ILE MG . . 3.560 3.043 2.530 3.505 . 0 0 "[ . 1 . 2]" 1
182 1 22 TYR QD 1 25 LEU MD1 . . 3.670 2.787 2.058 3.163 . 0 0 "[ . 1 . 2]" 1
183 1 22 TYR QE 1 25 LEU MD1 . . 5.500 3.188 2.715 3.412 . 0 0 "[ . 1 . 2]" 1
184 1 23 ILE H 1 23 ILE HB . . 3.660 3.614 3.613 3.616 . 0 0 "[ . 1 . 2]" 1
185 1 23 ILE H 1 23 ILE MD . . 4.740 3.706 3.676 3.729 . 0 0 "[ . 1 . 2]" 1
186 1 23 ILE H 1 23 ILE HG12 . . 4.110 2.125 2.096 2.158 . 0 0 "[ . 1 . 2]" 1
187 1 23 ILE H 1 23 ILE HG13 . . 3.560 3.148 3.057 3.292 . 0 0 "[ . 1 . 2]" 1
188 1 23 ILE H 1 23 ILE MG . . 3.030 2.347 2.292 2.388 . 0 0 "[ . 1 . 2]" 1
189 1 23 ILE H 1 24 LYS H . . 3.830 2.629 2.599 2.655 . 0 0 "[ . 1 . 2]" 1
190 1 23 ILE HA 1 23 ILE HB . . 2.590 2.451 2.431 2.466 . 0 0 "[ . 1 . 2]" 1
191 1 23 ILE HA 1 23 ILE MD . . 4.330 4.172 4.153 4.179 . 0 0 "[ . 1 . 2]" 1
192 1 23 ILE HA 1 23 ILE HG12 . . 3.970 3.766 3.749 3.777 . 0 0 "[ . 1 . 2]" 1
193 1 23 ILE HA 1 23 ILE HG13 . . 3.790 3.668 3.658 3.682 . 0 0 "[ . 1 . 2]" 1
194 1 23 ILE HA 1 23 ILE MG . . 2.500 2.269 2.241 2.301 . 0 0 "[ . 1 . 2]" 1
195 1 23 ILE HA 1 26 PHE H . . 4.350 3.775 3.693 3.819 . 0 0 "[ . 1 . 2]" 1
196 1 23 ILE HA 1 26 PHE HB2 . . 4.590 3.423 3.322 3.522 . 0 0 "[ . 1 . 2]" 1
197 1 23 ILE HA 1 26 PHE HB3 . . 2.550 2.513 2.388 2.550 . 0 0 "[ . 1 . 2]" 1
198 1 23 ILE HA 1 26 PHE QD . . 5.050 3.513 3.073 4.095 . 0 0 "[ . 1 . 2]" 1
199 1 23 ILE HA 1 27 ILE H . . 4.620 3.903 3.655 4.005 . 0 0 "[ . 1 . 2]" 1
200 1 23 ILE HB 1 23 ILE MD . . 3.380 2.391 2.275 2.455 . 0 0 "[ . 1 . 2]" 1
201 1 23 ILE HB 1 23 ILE HG13 . . 2.550 2.508 2.475 2.531 . 0 0 "[ . 1 . 2]" 1
202 1 23 ILE HG13 1 23 ILE MG . . 3.330 3.183 3.178 3.189 . 0 0 "[ . 1 . 2]" 1
203 1 23 ILE HG13 1 24 LYS H . . 5.500 2.433 2.386 2.505 . 0 0 "[ . 1 . 2]" 1
204 1 23 ILE MG 1 24 LYS H . . 4.390 4.013 3.965 4.044 . 0 0 "[ . 1 . 2]" 1
205 1 24 LYS H 1 24 LYS HB2 . . 3.510 2.305 2.271 2.348 . 0 0 "[ . 1 . 2]" 1
206 1 24 LYS H 1 24 LYS HB3 . . 3.670 3.561 3.543 3.579 . 0 0 "[ . 1 . 2]" 1
207 1 24 LYS H 1 24 LYS QD . . 4.140 3.936 3.860 4.069 . 0 0 "[ . 1 . 2]" 1
208 1 24 LYS H 1 24 LYS HG2 . . 3.880 3.814 3.694 3.876 . 0 0 "[ . 1 . 2]" 1
209 1 24 LYS H 1 24 LYS HG3 . . 2.700 2.657 2.565 2.698 . 0 0 "[ . 1 . 2]" 1
210 1 24 LYS H 1 25 LEU H . . 3.920 2.689 2.655 2.744 . 0 0 "[ . 1 . 2]" 1
211 1 24 LYS H 1 25 LEU MD2 . . 4.790 4.418 4.317 4.545 . 0 0 "[ . 1 . 2]" 1
212 1 24 LYS H 1 25 LEU HG . . 4.380 3.683 3.643 3.766 . 0 0 "[ . 1 . 2]" 1
213 1 24 LYS HA 1 24 LYS HB3 . . 2.730 2.573 2.545 2.598 . 0 0 "[ . 1 . 2]" 1
214 1 24 LYS HA 1 24 LYS QD . . 4.000 3.981 3.909 4.001 0.001 20 0 "[ . 1 . 2]" 1
215 1 24 LYS HA 1 24 LYS HG2 . . 2.550 2.478 2.374 2.518 . 0 0 "[ . 1 . 2]" 1
216 1 24 LYS HA 1 24 LYS HG3 . . 3.360 2.905 2.826 3.033 . 0 0 "[ . 1 . 2]" 1
217 1 24 LYS HA 1 27 ILE H . . 4.680 4.116 4.065 4.212 . 0 0 "[ . 1 . 2]" 1
218 1 24 LYS HA 1 27 ILE HB . . 3.870 3.789 3.731 3.838 . 0 0 "[ . 1 . 2]" 1
219 1 24 LYS HB2 1 24 LYS QD . . 2.550 2.336 2.237 2.483 . 0 0 "[ . 1 . 2]" 1
220 1 24 LYS HB2 1 25 LEU H . . 3.590 2.348 2.292 2.411 . 0 0 "[ . 1 . 2]" 1
221 1 24 LYS HB3 1 24 LYS QD . . 2.550 2.432 2.308 2.502 . 0 0 "[ . 1 . 2]" 1
222 1 24 LYS HB3 1 24 LYS HG2 . . 2.550 2.435 2.407 2.506 . 0 0 "[ . 1 . 2]" 1
223 1 24 LYS HB3 1 25 LEU H . . 4.640 3.102 3.043 3.145 . 0 0 "[ . 1 . 2]" 1
224 1 24 LYS QD 1 24 LYS HG2 . . 2.400 2.288 2.185 2.392 . 0 0 "[ . 1 . 2]" 1
225 1 25 LEU H 1 25 LEU HB2 . . 3.930 3.575 3.572 3.578 . 0 0 "[ . 1 . 2]" 1
226 1 25 LEU H 1 25 LEU HB3 . . 3.110 2.684 2.668 2.715 . 0 0 "[ . 1 . 2]" 1
227 1 25 LEU H 1 25 LEU MD1 . . 3.840 3.554 3.500 3.599 . 0 0 "[ . 1 . 2]" 1
228 1 25 LEU H 1 25 LEU MD2 . . 4.420 2.918 2.780 3.049 . 0 0 "[ . 1 . 2]" 1
229 1 25 LEU H 1 25 LEU HG . . 2.940 1.959 1.950 1.987 . 0 0 "[ . 1 . 2]" 1
230 1 25 LEU H 1 26 PHE H . . 3.550 2.646 2.600 2.674 . 0 0 "[ . 1 . 2]" 1
231 1 25 LEU HA 1 25 LEU HB2 . . 2.810 2.504 2.494 2.513 . 0 0 "[ . 1 . 2]" 1
232 1 25 LEU HA 1 25 LEU HB3 . . 2.810 2.364 2.356 2.371 . 0 0 "[ . 1 . 2]" 1
233 1 25 LEU HA 1 27 ILE H . . 5.500 4.834 4.764 4.900 . 0 0 "[ . 1 . 2]" 1
234 1 25 LEU HA 1 28 MET H . . 3.650 3.396 3.342 3.480 . 0 0 "[ . 1 . 2]" 1
235 1 25 LEU HA 1 28 MET HB2 . . 4.010 2.920 2.807 3.118 . 0 0 "[ . 1 . 2]" 1
236 1 25 LEU HA 1 28 MET QB . . 3.250 2.356 2.280 2.431 . 0 0 "[ . 1 . 2]" 1
237 1 25 LEU HA 1 28 MET HB3 . . 4.010 2.490 2.368 2.664 . 0 0 "[ . 1 . 2]" 1
238 1 25 LEU HA 1 28 MET ME . . 5.030 4.195 3.310 4.743 . 0 0 "[ . 1 . 2]" 1
239 1 25 LEU HA 1 29 ILE H . . 5.500 4.230 4.127 4.324 . 0 0 "[ . 1 . 2]" 1
240 1 25 LEU HB2 1 25 LEU MD1 . . 2.400 2.077 1.972 2.177 . 0 0 "[ . 1 . 2]" 1
241 1 25 LEU HB2 1 26 PHE H . . 3.650 3.637 3.568 3.651 0.001 16 0 "[ . 1 . 2]" 1
242 1 25 LEU HB3 1 26 PHE H . . 4.230 4.021 3.994 4.041 . 0 0 "[ . 1 . 2]" 1
243 1 25 LEU MD1 1 26 PHE H . . 3.540 2.463 2.221 2.611 . 0 0 "[ . 1 . 2]" 1
244 1 25 LEU MD1 1 26 PHE HA . . 3.280 2.701 2.604 2.822 . 0 0 "[ . 1 . 2]" 1
245 1 25 LEU HG 1 26 PHE H . . 4.950 2.229 2.122 2.293 . 0 0 "[ . 1 . 2]" 1
246 1 26 PHE H 1 26 PHE HB2 . . 3.650 2.581 2.532 2.606 . 0 0 "[ . 1 . 2]" 1
247 1 26 PHE H 1 26 PHE HB3 . . 3.850 2.485 2.460 2.532 . 0 0 "[ . 1 . 2]" 1
248 1 26 PHE H 1 26 PHE QD . . 5.200 4.183 4.178 4.186 . 0 0 "[ . 1 . 2]" 1
249 1 26 PHE H 1 27 ILE H . . 3.860 3.019 2.998 3.037 . 0 0 "[ . 1 . 2]" 1
250 1 26 PHE HA 1 26 PHE QD . . 4.210 2.562 2.221 3.025 . 0 0 "[ . 1 . 2]" 1
251 1 26 PHE HA 1 29 ILE H . . 3.870 3.524 3.470 3.591 . 0 0 "[ . 1 . 2]" 1
252 1 26 PHE HA 1 29 ILE HB . . 3.230 3.212 3.164 3.231 0.001 13 0 "[ . 1 . 2]" 1
253 1 26 PHE HA 1 29 ILE MD . . 5.400 2.433 2.091 2.823 . 0 0 "[ . 1 . 2]" 1
254 1 26 PHE HA 1 30 VAL H . . 4.730 4.218 4.161 4.310 . 0 0 "[ . 1 . 2]" 1
255 1 26 PHE HB2 1 27 ILE H . . 4.370 3.695 3.660 3.729 . 0 0 "[ . 1 . 2]" 1
256 1 26 PHE HB3 1 27 ILE H . . 3.650 2.210 2.166 2.258 . 0 0 "[ . 1 . 2]" 1
257 1 26 PHE QD 1 27 ILE H . . 5.190 2.946 2.447 3.343 . 0 0 "[ . 1 . 2]" 1
258 1 26 PHE QD 1 27 ILE HA . . 5.410 3.519 2.704 4.104 . 0 0 "[ . 1 . 2]" 1
259 1 26 PHE QD 1 27 ILE HB . . 5.500 4.711 4.195 5.177 . 0 0 "[ . 1 . 2]" 1
260 1 26 PHE QD 1 27 ILE MD . . 4.250 2.267 1.955 2.673 . 0 0 "[ . 1 . 2]" 1
261 1 26 PHE QD 1 27 ILE HG12 . . 5.500 2.638 2.363 3.050 . 0 0 "[ . 1 . 2]" 1
262 1 26 PHE QD 1 29 ILE HB . . 5.500 4.365 3.827 4.985 . 0 0 "[ . 1 . 2]" 1
263 1 26 PHE QD 1 29 ILE MD . . 5.070 3.921 3.371 4.503 . 0 0 "[ . 1 . 2]" 1
264 1 26 PHE QD 1 30 VAL MG1 . . 5.360 5.050 4.770 5.286 . 0 0 "[ . 1 . 2]" 1
265 1 26 PHE QD 1 30 VAL MG2 . . 3.250 3.042 2.708 3.211 . 0 0 "[ . 1 . 2]" 1
266 1 26 PHE QE 1 30 VAL MG1 . . 4.520 4.135 3.658 4.418 . 0 0 "[ . 1 . 2]" 1
267 1 26 PHE QE 1 30 VAL MG2 . . 4.400 2.790 2.494 2.960 . 0 0 "[ . 1 . 2]" 1
268 1 26 PHE HZ 1 30 VAL MG1 . . 4.480 4.291 3.814 4.429 . 0 0 "[ . 1 . 2]" 1
269 1 26 PHE HZ 1 30 VAL MG2 . . 4.530 3.024 2.781 3.126 . 0 0 "[ . 1 . 2]" 1
270 1 27 ILE H 1 27 ILE HB . . 2.960 2.582 2.569 2.597 . 0 0 "[ . 1 . 2]" 1
271 1 27 ILE H 1 27 ILE MD . . 3.400 3.175 3.112 3.228 . 0 0 "[ . 1 . 2]" 1
272 1 27 ILE H 1 27 ILE HG12 . . 2.400 2.016 1.996 2.037 . 0 0 "[ . 1 . 2]" 1
273 1 27 ILE H 1 27 ILE HG13 . . 3.540 3.520 3.510 3.531 . 0 0 "[ . 1 . 2]" 1
274 1 27 ILE H 1 27 ILE MG . . 4.290 3.764 3.763 3.765 . 0 0 "[ . 1 . 2]" 1
275 1 27 ILE H 1 28 MET H . . 3.600 2.709 2.672 2.792 . 0 0 "[ . 1 . 2]" 1
276 1 27 ILE HA 1 27 ILE MD . . 2.850 2.018 1.973 2.069 . 0 0 "[ . 1 . 2]" 1
277 1 27 ILE HA 1 27 ILE HG12 . . 3.050 3.033 3.026 3.044 . 0 0 "[ . 1 . 2]" 1
278 1 27 ILE HA 1 27 ILE HG13 . . 3.830 3.732 3.727 3.737 . 0 0 "[ . 1 . 2]" 1
279 1 27 ILE HA 1 27 ILE MG . . 2.850 2.322 2.294 2.378 . 0 0 "[ . 1 . 2]" 1
280 1 27 ILE HA 1 30 VAL H . . 3.410 3.349 3.217 3.410 0.000 2 0 "[ . 1 . 2]" 1
281 1 27 ILE HA 1 30 VAL HB . . 2.870 2.656 2.483 2.783 . 0 0 "[ . 1 . 2]" 1
282 1 27 ILE HA 1 30 VAL MG1 . . 4.300 3.962 3.855 4.081 . 0 0 "[ . 1 . 2]" 1
283 1 27 ILE HA 1 30 VAL MG2 . . 2.550 2.249 2.037 2.523 . 0 0 "[ . 1 . 2]" 1
284 1 27 ILE HB 1 27 ILE HG13 . . 2.550 2.439 2.436 2.446 . 0 0 "[ . 1 . 2]" 1
285 1 27 ILE HB 1 28 MET H . . 4.270 2.868 2.617 2.994 . 0 0 "[ . 1 . 2]" 1
286 1 27 ILE HG12 1 28 MET H . . 4.820 4.269 4.194 4.314 . 0 0 "[ . 1 . 2]" 1
287 1 27 ILE HG13 1 28 MET H . . 5.210 5.096 4.915 5.185 . 0 0 "[ . 1 . 2]" 1
288 1 27 ILE MG 1 28 MET H . . 5.500 3.672 3.509 3.744 . 0 0 "[ . 1 . 2]" 1
289 1 27 ILE MG 1 28 MET HA . . 3.700 3.632 3.549 3.700 . 0 0 "[ . 1 . 2]" 1
290 1 28 MET H 1 28 MET HB2 . . 4.050 2.463 2.365 2.544 . 0 0 "[ . 1 . 2]" 1
291 1 28 MET H 1 28 MET QB . . 3.430 2.250 2.225 2.263 . 0 0 "[ . 1 . 2]" 1
292 1 28 MET H 1 28 MET HB3 . . 4.050 2.606 2.526 2.712 . 0 0 "[ . 1 . 2]" 1
293 1 28 MET H 1 28 MET HG2 . . 4.510 4.423 4.405 4.441 . 0 0 "[ . 1 . 2]" 1
294 1 28 MET H 1 28 MET HG3 . . 4.590 4.477 4.393 4.553 . 0 0 "[ . 1 . 2]" 1
295 1 28 MET H 1 29 ILE H . . 4.060 2.575 2.492 2.701 . 0 0 "[ . 1 . 2]" 1
296 1 28 MET HA 1 28 MET HG2 . . 3.980 2.545 2.430 2.633 . 0 0 "[ . 1 . 2]" 1
297 1 28 MET HA 1 28 MET HG3 . . 4.020 2.979 2.862 3.178 . 0 0 "[ . 1 . 2]" 1
298 1 28 MET HA 1 30 VAL H . . 5.500 4.503 4.397 4.612 . 0 0 "[ . 1 . 2]" 1
299 1 28 MET QB 1 29 ILE H . . 3.490 2.650 2.521 2.730 . 0 0 "[ . 1 . 2]" 1
300 1 28 MET HB2 1 29 ILE H . . 4.310 3.861 3.726 3.957 . 0 0 "[ . 1 . 2]" 1
301 1 28 MET HB3 1 29 ILE H . . 4.310 2.699 2.560 2.782 . 0 0 "[ . 1 . 2]" 1
302 1 28 MET ME 1 29 ILE HA . . 3.140 2.843 2.278 3.125 . 0 0 "[ . 1 . 2]" 1
303 1 28 MET HG2 1 29 ILE H . . 4.400 4.212 4.092 4.320 . 0 0 "[ . 1 . 2]" 1
304 1 28 MET HG3 1 29 ILE H . . 5.500 5.131 5.047 5.193 . 0 0 "[ . 1 . 2]" 1
305 1 29 ILE H 1 29 ILE HB . . 3.240 2.508 2.502 2.519 . 0 0 "[ . 1 . 2]" 1
306 1 29 ILE H 1 29 ILE MD . . 4.110 3.120 2.811 3.395 . 0 0 "[ . 1 . 2]" 1
307 1 29 ILE H 1 29 ILE HG12 . . 4.140 3.781 3.608 3.902 . 0 0 "[ . 1 . 2]" 1
308 1 29 ILE H 1 29 ILE HG13 . . 2.550 2.354 2.172 2.483 . 0 0 "[ . 1 . 2]" 1
309 1 29 ILE H 1 29 ILE MG . . 4.450 3.773 3.768 3.778 . 0 0 "[ . 1 . 2]" 1
310 1 29 ILE H 1 30 VAL H . . 3.200 2.440 2.374 2.526 . 0 0 "[ . 1 . 2]" 1
311 1 29 ILE HA 1 29 ILE HG12 . . 3.550 2.866 2.701 3.046 . 0 0 "[ . 1 . 2]" 1
312 1 29 ILE HA 1 29 ILE HG13 . . 2.960 2.677 2.525 2.824 . 0 0 "[ . 1 . 2]" 1
313 1 29 ILE HA 1 29 ILE MG . . 2.500 2.329 2.295 2.387 . 0 0 "[ . 1 . 2]" 1
314 1 29 ILE HB 1 29 ILE MD . . 2.400 2.178 2.017 2.353 . 0 0 "[ . 1 . 2]" 1
315 1 29 ILE HB 1 29 ILE HG12 . . 3.000 2.968 2.920 3.010 0.010 14 0 "[ . 1 . 2]" 1
316 1 29 ILE HB 1 30 VAL H . . 2.810 2.725 2.640 2.793 . 0 0 "[ . 1 . 2]" 1
317 1 29 ILE HG12 1 29 ILE MG . . 2.400 2.187 1.980 2.308 . 0 0 "[ . 1 . 2]" 1
318 1 29 ILE HG12 1 30 VAL H . . 5.500 5.159 5.083 5.234 . 0 0 "[ . 1 . 2]" 1
319 1 29 ILE MG 1 30 VAL H . . 3.710 3.562 3.473 3.632 . 0 0 "[ . 1 . 2]" 1
320 1 30 VAL H 1 30 VAL HB . . 2.810 2.603 2.547 2.657 . 0 0 "[ . 1 . 2]" 1
321 1 30 VAL H 1 30 VAL MG1 . . 3.800 3.763 3.759 3.766 . 0 0 "[ . 1 . 2]" 1
322 1 30 VAL H 1 30 VAL MG2 . . 4.320 2.177 2.070 2.269 . 0 0 "[ . 1 . 2]" 1
323 1 30 VAL H 1 31 GLY H . . 3.440 2.762 2.697 2.845 . 0 0 "[ . 1 . 2]" 1
324 1 30 VAL HA 1 30 VAL MG1 . . 3.130 2.304 2.249 2.398 . 0 0 "[ . 1 . 2]" 1
325 1 30 VAL HA 1 30 VAL MG2 . . 2.850 2.359 2.301 2.396 . 0 0 "[ . 1 . 2]" 1
326 1 30 VAL HA 1 33 LYS H . . 5.500 3.560 3.248 3.934 . 0 0 "[ . 1 . 2]" 1
327 1 30 VAL HA 1 34 LYS H . . 4.480 4.238 3.770 4.442 . 0 0 "[ . 1 . 2]" 1
328 1 30 VAL HB 1 31 GLY H . . 2.550 2.503 2.346 2.549 . 0 0 "[ . 1 . 2]" 1
329 1 30 VAL MG1 1 31 GLY H . . 4.360 3.442 3.357 3.550 . 0 0 "[ . 1 . 2]" 1
330 1 30 VAL MG2 1 31 GLY H . . 4.540 3.762 3.677 3.818 . 0 0 "[ . 1 . 2]" 1
331 1 31 GLY H 1 32 LYS H . . 4.800 2.773 2.621 2.878 . 0 0 "[ . 1 . 2]" 1
332 1 32 LYS H 1 32 LYS HB2 . . 3.870 2.465 2.297 2.644 . 0 0 "[ . 1 . 2]" 1
333 1 32 LYS H 1 32 LYS QB . . 3.210 2.423 2.270 2.580 . 0 0 "[ . 1 . 2]" 1
334 1 32 LYS H 1 32 LYS HB3 . . 3.870 3.585 3.551 3.602 . 0 0 "[ . 1 . 2]" 1
335 1 32 LYS H 1 32 LYS QG . . 2.630 2.302 1.969 2.616 . 0 0 "[ . 1 . 2]" 1
336 1 32 LYS H 1 33 LYS H . . 3.020 2.700 2.493 2.928 . 0 0 "[ . 1 . 2]" 1
337 1 32 LYS HA 1 32 LYS QG . . 3.320 2.606 2.278 3.080 . 0 0 "[ . 1 . 2]" 1
338 1 32 LYS QB 1 33 LYS H . . 3.060 2.483 2.224 2.791 . 0 0 "[ . 1 . 2]" 1
339 1 33 LYS H 1 33 LYS HB2 . . 3.760 2.538 2.420 2.653 . 0 0 "[ . 1 . 2]" 1
340 1 33 LYS H 1 33 LYS QB . . 3.280 2.489 2.383 2.591 . 0 0 "[ . 1 . 2]" 1
341 1 33 LYS H 1 33 LYS HB3 . . 3.760 3.602 3.579 3.636 . 0 0 "[ . 1 . 2]" 1
342 1 33 LYS H 1 33 LYS QD . . 3.590 3.168 2.003 3.587 . 0 0 "[ . 1 . 2]" 1
343 1 33 LYS H 1 33 LYS QG . . 3.040 2.252 1.944 3.020 . 0 0 "[ . 1 . 2]" 1
344 1 33 LYS H 1 34 LYS H . . 5.500 2.578 2.325 2.808 . 0 0 "[ . 1 . 2]" 1
345 1 33 LYS HA 1 33 LYS QD . . 3.620 2.351 1.988 3.618 . 0 0 "[ . 1 . 2]" 1
346 1 33 LYS QG 1 34 LYS H . . 4.310 4.049 3.680 4.308 . 0 0 "[ . 1 . 2]" 1
347 1 34 LYS H 1 34 LYS QB . . 3.210 2.112 2.038 2.393 . 0 0 "[ . 1 . 2]" 1
348 1 34 LYS H 1 34 LYS QD . . 5.500 4.245 3.528 4.592 . 0 0 "[ . 1 . 2]" 1
349 1 34 LYS H 1 34 LYS QG . . 4.570 3.559 2.376 4.051 . 0 0 "[ . 1 . 2]" 1
350 1 34 LYS H 1 35 LYS H . . 3.930 2.693 2.530 2.793 . 0 0 "[ . 1 . 2]" 1
351 1 34 LYS QB 1 35 LYS H . . 3.460 2.776 2.529 2.966 . 0 0 "[ . 1 . 2]" 1
352 1 35 LYS H 1 35 LYS QD . . 4.500 4.157 3.224 4.479 . 0 0 "[ . 1 . 2]" 1
353 1 35 LYS H 1 35 LYS QG . . 4.000 3.219 2.203 4.000 0.000 6 0 "[ . 1 . 2]" 1
354 1 35 LYS HA 1 36 LYS H . . 3.150 2.418 2.142 2.882 . 0 0 "[ . 1 . 2]" 1
355 1 36 LYS H 1 36 LYS HB2 . . 3.910 2.771 2.186 3.779 . 0 0 "[ . 1 . 2]" 1
356 1 36 LYS H 1 36 LYS HB3 . . 3.910 3.213 2.426 3.841 . 0 0 "[ . 1 . 2]" 1
357 1 36 LYS H 1 36 LYS QG . . 4.350 3.658 2.063 4.325 . 0 0 "[ . 1 . 2]" 1
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