NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394888 |
1rik   |
6064 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rik
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 296
_Distance_constraint_stats_list.Viol_count 2956
_Distance_constraint_stats_list.Viol_total 11418.259
_Distance_constraint_stats_list.Viol_max 0.593
_Distance_constraint_stats_list.Viol_rms 0.0472
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.0773
_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 TYR 0.198 0.065 24 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 2 LYS 0.072 0.065 24 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 3 PHE 16.469 0.233 5 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 5 CYS 4.967 0.068 10 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 6 PRO 0.421 0.044 30 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 7 GLU 2.375 0.112 45 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 8 CYS 14.534 0.090 27 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 9 PRO 5.657 0.081 28 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 10 LYS 25.376 0.193 39 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 11 ARG 8.610 0.167 41 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 12 PHE 33.322 0.193 39 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 13 MET 0.250 0.030 10 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 14 ARG 3.632 0.100 39 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 15 SER 1.023 0.052 45 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 16 ASP 5.672 0.235 21 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 17 HIS 11.167 0.130 14 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 18 LEU 48.304 0.593 28 6 "[ . 1 * -2 * . + 3 . 4 * * 5]"
1 19 THR 20.936 0.171 43 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 20 LEU 6.727 0.125 14 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 21 HIS 82.843 0.424 32 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 22 ILE 83.202 0.593 28 6 "[ . 1 * -2 * . + 3 . 4 * * 5]"
1 23 LEU 10.463 0.319 50 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 24 LEU 15.320 0.193 13 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 25 HIS 6.009 0.090 27 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 26 GLU 0.057 0.032 15 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 27 ASN 0.058 0.039 23 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
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 TYR HA 1 1 TYR QD 3.130 . 5.860 2.854 1.977 3.747 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
2 1 1 TYR HA 1 2 LYS H 2.440 . 2.940 2.432 2.143 3.005 0.065 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
3 1 1 TYR HA 1 13 MET QG 3.530 2.300 5.930 4.367 2.292 5.960 0.030 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
4 1 1 TYR QB 1 2 LYS H 3.140 . 5.140 3.635 2.199 4.073 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
5 1 1 TYR QB 1 11 ARG HB2 3.000 . 5.300 2.526 1.787 4.902 0.013 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
6 1 1 TYR QB 1 11 ARG HB3 3.000 . 5.300 2.957 1.789 4.983 0.011 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
7 1 1 TYR QB 1 12 PHE H 3.560 . 5.970 4.522 3.019 5.984 0.014 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
8 1 1 TYR QD 1 13 MET QB 3.670 . 7.470 5.963 3.919 7.483 0.013 2 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
9 1 1 TYR QD 1 13 MET QG 4.410 . 8.210 4.715 2.410 8.099 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
10 1 2 LYS H 1 2 LYS HA 2.900 . 3.500 2.901 2.787 2.924 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
11 1 2 LYS H 1 2 LYS QB 2.530 . 4.530 2.277 2.062 2.722 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
12 1 2 LYS H 1 3 PHE H 2.960 . 3.550 2.501 2.236 2.873 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
13 1 2 LYS HA 1 3 PHE QD 4.180 . 7.080 5.218 4.261 5.954 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
14 1 2 LYS QB 1 3 PHE QD 3.030 . 6.830 3.155 2.097 4.662 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
15 1 2 LYS QB 1 3 PHE QE 3.020 . 6.820 4.432 3.382 5.345 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
16 1 3 PHE H 1 3 PHE HB2 3.170 . 3.800 2.296 2.176 2.734 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
17 1 3 PHE H 1 3 PHE HB3 2.520 . 3.370 3.473 3.398 3.603 0.233 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
18 1 3 PHE H 1 12 PHE H 3.520 . 4.220 3.200 2.566 4.237 0.017 27 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
19 1 3 PHE HB2 1 4 ALA H 3.500 . 4.200 3.805 3.481 4.181 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
20 1 3 PHE HB2 1 12 PHE H 3.670 . 4.400 3.255 2.383 3.668 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
21 1 3 PHE HB2 1 18 LEU HB3 3.310 . 4.310 4.167 3.128 4.370 0.060 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
22 1 3 PHE HB2 1 18 LEU MD1 2.660 . 4.160 1.864 1.754 2.360 0.046 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
23 1 3 PHE HB2 1 18 LEU MD2 2.360 . 3.860 3.952 3.880 4.035 0.175 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
24 1 3 PHE HB3 1 4 ALA H 4.060 . 4.870 2.447 2.054 3.653 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
25 1 3 PHE HB3 1 12 PHE H 3.220 . 3.860 3.941 3.908 3.987 0.127 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
26 1 3 PHE HB3 1 18 LEU MD1 2.730 . 4.230 1.764 1.703 1.832 0.097 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
27 1 3 PHE HB3 1 18 LEU MD2 2.860 . 4.360 3.021 2.671 3.422 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
28 1 3 PHE QD 1 4 ALA H 3.890 . 6.790 2.911 2.089 4.791 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
29 1 3 PHE QD 1 15 SER H 4.040 . 6.950 4.950 4.352 5.569 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
30 1 3 PHE QD 1 15 SER HA 3.210 . 5.950 3.378 2.290 4.023 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
31 1 3 PHE QD 1 18 LEU MD2 2.730 . 6.230 3.842 2.648 4.525 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
32 1 3 PHE QE 1 14 ARG HA 3.300 . 6.060 5.551 3.014 6.083 0.023 23 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
33 1 3 PHE QE 1 15 SER H 3.410 . 6.190 4.864 3.371 5.478 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
34 1 3 PHE QE 1 15 SER HA 3.500 . 6.300 3.773 3.162 4.280 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
35 1 3 PHE QE 1 15 SER HB2 3.010 . 5.710 2.676 1.851 3.359 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
36 1 4 ALA H 1 4 ALA MB 2.430 . 3.830 2.699 2.550 2.837 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
37 1 4 ALA H 1 18 LEU MD2 3.150 . 4.780 3.948 3.497 4.282 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
38 1 4 ALA HA 1 5 CYS HB2 3.500 . 5.000 4.357 4.282 4.443 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
39 1 4 ALA MB 1 5 CYS H 2.820 . 4.820 2.907 2.658 3.206 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
40 1 5 CYS H 1 5 CYS HB2 2.600 . 2.900 2.415 2.305 2.637 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
41 1 5 CYS H 1 5 CYS HB3 2.490 . 2.790 2.733 2.541 2.820 0.030 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
42 1 5 CYS H 1 12 PHE QE 3.680 . 6.520 4.343 3.807 4.969 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
43 1 5 CYS H 1 18 LEU MD2 3.200 . 4.840 4.091 3.167 4.455 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
44 1 5 CYS HB2 1 7 GLU H 3.750 . 4.500 4.445 4.329 4.508 0.008 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
45 1 5 CYS HB2 1 8 CYS H 3.140 . 3.770 3.814 3.784 3.838 0.068 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
46 1 5 CYS HB2 1 18 LEU MD2 2.710 . 4.250 3.579 2.915 4.005 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
47 1 5 CYS HB2 1 25 HIS HD2 4.420 . 5.300 5.305 4.990 5.359 0.059 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
48 1 5 CYS HB3 1 7 GLU H 3.320 . 3.980 3.301 3.202 3.495 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
49 1 5 CYS HB3 1 10 LYS H 3.420 . 4.100 2.833 2.640 3.046 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
50 1 5 CYS HB3 1 12 PHE QE 3.490 . 6.290 5.089 4.802 5.481 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
51 1 5 CYS SG 1 8 CYS SG 3.500 3.400 3.600 3.581 3.407 3.638 0.038 6 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
52 1 5 CYS SG 1 21 HIS NE2 3.500 3.400 3.600 3.422 3.343 3.635 0.057 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
53 1 5 CYS SG 1 25 HIS NE2 3.500 3.400 3.600 3.481 3.359 3.629 0.041 46 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
54 1 6 PRO QB 1 6 PRO HD3 3.000 . 5.300 2.923 2.882 2.958 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
55 1 6 PRO HD2 1 6 PRO HG2 2.720 . 3.020 2.295 2.286 2.306 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
56 1 6 PRO HD2 1 7 GLU H 3.000 . 5.000 2.617 2.479 2.837 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
57 1 6 PRO HD2 1 22 ILE MD 3.350 . 5.020 3.389 2.791 3.619 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
58 1 6 PRO HD2 1 22 ILE MG 3.200 . 4.840 3.274 2.827 3.785 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
59 1 6 PRO HD3 1 7 GLU H 4.000 . 6.000 3.844 3.762 3.969 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
60 1 6 PRO HG2 1 7 GLU H 3.050 . 3.660 2.766 2.681 2.924 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
61 1 6 PRO HG3 1 22 ILE MD 3.100 . 4.720 4.676 4.298 4.764 0.044 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
62 1 6 PRO HG3 1 22 ILE MG 3.640 . 5.370 4.554 4.095 5.109 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
63 1 7 GLU H 1 7 GLU HB2 2.570 . 3.390 2.421 2.201 2.793 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
64 1 7 GLU H 1 7 GLU HB3 2.750 . 3.400 3.082 2.577 3.512 0.112 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
65 1 7 GLU H 1 7 GLU QG 2.780 . 4.760 3.838 3.216 4.098 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
66 1 7 GLU H 1 8 CYS H 2.340 . 2.640 2.276 2.189 2.340 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
67 1 7 GLU H 1 8 CYS HB3 4.180 . 5.020 5.034 4.965 5.065 0.045 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
68 1 7 GLU HA 1 7 GLU HB3 2.740 . 3.280 2.863 2.638 3.023 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
69 1 7 GLU HA 1 8 CYS H 3.720 . 4.460 3.571 3.554 3.583 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
70 1 7 GLU HB2 1 8 CYS H 3.120 . 3.740 3.220 2.606 3.754 0.014 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
71 1 7 GLU HB2 1 25 HIS HD2 3.500 . 5.000 4.388 3.665 5.007 0.007 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
72 1 7 GLU HB3 1 25 HIS HD2 4.050 . 4.860 4.430 3.654 4.885 0.025 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
73 1 7 GLU HB3 1 25 HIS HE1 3.610 . 4.330 3.289 2.530 4.348 0.018 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
74 1 7 GLU QG 1 8 CYS H 3.940 . 6.430 4.273 3.641 4.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
75 1 7 GLU QG 1 25 HIS HD2 3.500 . 5.900 5.298 4.699 5.891 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
76 1 8 CYS H 1 8 CYS HB2 3.830 . 4.600 3.762 3.713 3.842 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
77 1 8 CYS H 1 8 CYS HB3 3.080 . 3.700 2.905 2.771 3.100 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
78 1 8 CYS HA 1 8 CYS HB2 2.330 . 2.630 2.398 2.364 2.435 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
79 1 8 CYS HA 1 8 CYS HB3 2.470 . 2.770 2.497 2.459 2.533 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
80 1 8 CYS HA 1 9 PRO HD2 2.750 . 3.050 3.075 3.056 3.090 0.040 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
81 1 8 CYS HA 1 9 PRO HD3 2.190 . 2.740 2.134 2.089 2.166 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
82 1 8 CYS HB2 1 9 PRO HD2 2.560 . 2.860 1.803 1.780 1.868 0.020 28 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
83 1 8 CYS HB2 1 9 PRO HD3 2.560 . 2.860 2.517 2.450 2.624 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
84 1 8 CYS HB2 1 10 LYS H 4.060 . 4.870 3.731 3.329 4.074 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
85 1 8 CYS HB2 1 25 HIS HE1 3.100 . 3.720 3.698 3.328 3.777 0.057 27 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
86 1 8 CYS HB3 1 9 PRO HD2 2.920 . 3.500 3.524 3.503 3.554 0.054 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
87 1 8 CYS HB3 1 9 PRO HD3 3.050 . 3.660 3.719 3.694 3.741 0.081 28 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
88 1 8 CYS HB3 1 9 PRO QG 3.780 . 5.780 5.192 5.177 5.207 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
89 1 8 CYS HB3 1 10 LYS H 4.400 . 5.280 4.694 4.425 5.087 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
90 1 8 CYS HB3 1 25 HIS HE1 2.470 . 2.770 2.159 1.912 2.482 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
91 1 8 CYS SG 1 21 HIS NE2 3.500 3.400 3.600 3.361 3.319 3.384 0.081 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
92 1 8 CYS SG 1 25 HIS NE2 3.500 3.400 3.600 3.343 3.310 3.370 0.090 27 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
93 1 9 PRO HA 1 10 LYS H 3.820 . 4.580 2.930 2.758 3.124 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
94 1 9 PRO QB 1 9 PRO HD2 3.350 . 5.710 3.476 3.472 3.481 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
95 1 9 PRO QB 1 9 PRO HD3 3.340 . 5.700 3.159 3.135 3.182 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
96 1 9 PRO HD2 1 10 LYS H 3.310 . 3.970 3.546 3.143 3.914 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
97 1 10 LYS H 1 10 LYS HA 2.670 . 2.970 2.904 2.860 2.922 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
98 1 10 LYS H 1 10 LYS HB2 2.990 . 3.590 2.545 2.399 2.700 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
99 1 10 LYS H 1 10 LYS HB3 2.230 . 3.580 3.652 3.613 3.691 0.111 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
100 1 10 LYS HA 1 11 ARG H 2.070 . 2.370 2.312 2.234 2.375 0.005 26 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
101 1 10 LYS HB2 1 11 ARG H 2.790 . 3.590 3.701 3.657 3.757 0.167 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
102 1 10 LYS HB2 1 12 PHE HZ 2.740 . 3.280 3.450 3.418 3.473 0.193 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
103 1 10 LYS HB2 1 21 HIS HE1 3.690 . 4.490 2.375 2.157 2.616 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
104 1 10 LYS HB3 1 12 PHE QE 2.750 . 3.300 1.798 1.771 1.850 0.029 26 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
105 1 10 LYS HB3 1 12 PHE HZ 2.910 . 3.490 2.645 2.468 2.896 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
106 1 10 LYS HB3 1 21 HIS HE1 2.960 . 3.560 3.702 3.667 3.728 0.168 35 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
107 1 10 LYS QG 1 12 PHE QE 3.000 . 6.800 3.401 3.242 3.684 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
108 1 10 LYS QG 1 12 PHE HZ 2.860 . 5.160 3.360 2.778 4.041 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
109 1 10 LYS QG 1 21 HIS HE1 3.040 . 3.640 3.422 2.873 3.704 0.064 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
110 1 11 ARG H 1 11 ARG HB3 2.500 . 3.750 3.605 3.165 3.891 0.141 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
111 1 11 ARG H 1 12 PHE H 4.260 . 5.110 4.269 4.197 4.350 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
112 1 11 ARG HA 1 11 ARG HB2 2.500 . 3.000 2.697 2.356 3.017 0.017 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
113 1 11 ARG HA 1 11 ARG HB3 2.730 . 3.230 2.377 2.230 2.549 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
114 1 11 ARG HA 1 11 ARG QG 2.830 . 4.830 3.107 2.330 3.461 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
115 1 11 ARG HB2 1 12 PHE H 3.270 . 3.930 3.477 3.170 4.046 0.116 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
116 1 12 PHE H 1 12 PHE HA 2.640 . 2.940 2.939 2.928 2.946 0.006 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
117 1 12 PHE H 1 12 PHE HB2 3.350 . 4.020 2.834 2.701 2.936 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
118 1 12 PHE H 1 18 LEU MD2 3.590 . 5.310 4.678 4.535 4.821 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
119 1 12 PHE HA 1 12 PHE HB2 2.520 . 2.820 2.996 2.988 3.000 0.180 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
120 1 12 PHE HA 1 12 PHE HB3 2.780 . 3.080 2.400 2.363 2.452 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
121 1 12 PHE HA 1 13 MET H 3.390 . 4.070 2.260 2.199 2.459 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
122 1 12 PHE HB2 1 13 MET H 3.170 . 3.800 3.735 3.450 3.828 0.028 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
123 1 12 PHE HB2 1 18 LEU H 3.660 . 4.390 3.668 2.824 4.037 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
124 1 12 PHE HB3 1 13 MET H 4.120 . 4.940 2.797 2.330 3.000 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
125 1 12 PHE HB3 1 18 LEU HB3 3.790 . 4.590 4.677 4.653 4.725 0.135 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
126 1 12 PHE HB3 1 18 LEU MD1 2.920 . 4.210 3.452 3.260 4.201 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
127 1 12 PHE QE 1 18 LEU HA 3.260 . 6.010 3.445 3.256 3.585 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
128 1 12 PHE QE 1 21 HIS HB2 3.180 . 5.920 2.966 2.731 3.254 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
129 1 12 PHE QE 1 21 HIS HB3 3.020 . 5.720 2.986 2.881 3.074 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
130 1 12 PHE HZ 1 18 LEU HA 4.120 . 4.940 4.237 3.796 4.441 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
131 1 12 PHE HZ 1 21 HIS HB2 3.220 . 3.860 2.757 2.632 2.882 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
132 1 12 PHE HZ 1 21 HIS HB3 2.720 . 3.020 3.137 3.085 3.165 0.145 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
133 1 12 PHE HZ 1 21 HIS HD2 4.040 . 4.850 4.290 4.031 4.582 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
134 1 12 PHE HZ 1 21 HIS HE1 3.890 . 4.670 3.921 3.788 4.093 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
135 1 13 MET H 1 13 MET HG2 3.670 . 4.400 3.408 1.993 4.234 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
136 1 13 MET H 1 13 MET HG3 3.300 . 3.960 2.899 2.338 3.749 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
137 1 14 ARG HA 1 14 ARG QG 3.790 . 6.250 2.392 2.191 2.997 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
138 1 14 ARG HA 1 15 SER H 2.940 . 3.240 2.356 2.317 2.414 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
139 1 14 ARG HA 1 17 HIS H 4.090 . 4.910 4.821 4.628 4.939 0.029 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
140 1 14 ARG HB2 1 14 ARG HE 3.030 . 3.770 3.351 1.930 3.870 0.100 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
141 1 14 ARG HB2 1 15 SER H 3.150 . 3.780 3.769 3.551 3.832 0.052 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
142 1 14 ARG HB2 1 16 ASP H 3.710 . 4.450 4.466 4.451 4.496 0.046 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
143 1 14 ARG HB2 1 17 HIS HB3 3.070 . 3.380 3.384 3.242 3.435 0.055 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
144 1 14 ARG HB3 1 14 ARG HE 3.940 . 4.740 3.728 2.032 4.693 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
145 1 14 ARG HB3 1 15 SER H 3.990 . 4.790 2.547 2.416 2.651 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
146 1 14 ARG HB3 1 16 ASP H 2.980 . 3.580 3.127 2.825 3.591 0.011 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
147 1 14 ARG HB3 1 17 HIS HB3 3.730 . 4.480 4.484 4.326 4.518 0.038 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
148 1 14 ARG QD 1 17 HIS HE1 3.240 . 5.590 4.481 3.011 5.606 0.016 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
149 1 14 ARG HE 1 14 ARG QG 3.050 . 5.360 2.558 2.066 3.255 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
150 1 14 ARG QG 1 15 SER H 4.190 . 6.730 3.781 3.287 4.394 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
151 1 15 SER H 1 15 SER HA 2.870 . 3.170 2.915 2.901 2.924 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
152 1 15 SER H 1 15 SER HB2 3.080 . 3.700 3.382 3.141 3.616 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
153 1 15 SER H 1 15 SER HB3 2.780 . 3.080 2.239 2.180 2.393 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
154 1 15 SER HA 1 16 ASP H 3.790 . 4.550 3.555 3.535 3.573 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
155 1 15 SER HA 1 18 LEU H 3.190 . 3.830 3.803 3.656 3.860 0.030 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
156 1 15 SER HB2 1 16 ASP H 3.840 . 4.610 4.074 3.976 4.149 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
157 1 15 SER HB3 1 16 ASP H 3.410 . 4.320 3.077 2.737 3.523 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
158 1 16 ASP H 1 16 ASP HA 2.970 . 3.560 2.841 2.822 2.868 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
159 1 16 ASP H 1 16 ASP HB2 3.280 . 3.940 2.745 2.121 3.630 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
160 1 16 ASP H 1 16 ASP HB3 2.890 . 3.470 2.884 2.382 3.580 0.110 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
161 1 16 ASP H 1 17 HIS H 2.910 . 3.210 2.637 2.504 2.706 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
162 1 16 ASP H 1 18 LEU H 4.380 . 5.260 4.146 3.996 4.554 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
163 1 16 ASP HA 1 16 ASP HB2 2.460 . 2.760 2.628 2.355 2.995 0.235 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
164 1 16 ASP HA 1 16 ASP HB3 2.410 . 2.890 2.735 2.271 3.011 0.121 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
165 1 16 ASP HA 1 17 HIS H 3.240 . 3.890 3.551 3.498 3.574 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
166 1 16 ASP HA 1 19 THR H 2.960 . 3.550 3.572 3.515 3.593 0.043 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
167 1 16 ASP HA 1 19 THR HG1 3.370 . 5.040 3.229 2.614 4.016 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
168 1 16 ASP HB2 1 17 HIS H 4.350 . 5.220 3.486 2.406 4.094 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
169 1 16 ASP HB2 1 17 HIS HD2 4.050 . 4.860 4.296 3.070 4.875 0.015 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
170 1 16 ASP HB3 1 17 HIS H 4.020 . 4.820 3.147 2.413 4.052 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
171 1 16 ASP HB3 1 17 HIS HD2 3.860 . 4.630 3.741 2.671 4.692 0.062 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
172 1 17 HIS H 1 17 HIS HA 2.590 . 2.890 2.814 2.789 2.843 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
173 1 17 HIS HA 1 17 HIS HB2 2.950 . 3.540 2.998 2.955 3.022 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
174 1 17 HIS HA 1 17 HIS HB3 2.530 . 2.830 2.607 2.508 2.709 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
175 1 17 HIS HA 1 18 LEU H 3.580 . 4.300 3.556 3.540 3.589 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
176 1 17 HIS HA 1 20 LEU H 3.140 . 3.770 3.353 3.290 3.424 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
177 1 17 HIS HA 1 20 LEU HB2 2.730 . 3.270 2.804 2.454 3.107 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
178 1 17 HIS HA 1 20 LEU HB3 2.510 . 3.010 3.035 3.001 3.062 0.052 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
179 1 17 HIS HA 1 20 LEU QD 3.040 2.750 4.340 3.498 3.108 4.212 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
180 1 17 HIS HB2 1 17 HIS HD2 3.660 . 3.910 3.558 3.393 3.739 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
181 1 17 HIS HB2 1 17 HIS HE1 3.770 . 4.870 4.932 4.853 5.000 0.130 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
182 1 17 HIS HB2 1 18 LEU H 3.650 . 4.380 2.694 2.482 2.868 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
183 1 17 HIS HB3 1 17 HIS HE1 4.140 . 5.240 4.805 4.740 4.899 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
184 1 17 HIS HB3 1 20 LEU H 3.500 . 5.000 5.084 5.051 5.125 0.125 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
185 1 18 LEU H 1 18 LEU HA 2.500 . 2.800 2.796 2.784 2.807 0.007 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
186 1 18 LEU H 1 18 LEU HB2 3.800 . 4.560 2.395 2.322 2.480 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
187 1 18 LEU H 1 18 LEU HB3 2.400 . 3.200 2.594 2.475 2.692 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
188 1 18 LEU H 1 18 LEU MD1 2.560 . 4.060 4.141 4.104 4.178 0.118 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
189 1 18 LEU H 1 18 LEU MD2 3.560 . 5.560 4.146 4.032 4.235 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
190 1 18 LEU H 1 19 THR H 2.740 . 3.040 2.742 2.686 2.777 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
191 1 18 LEU HA 1 18 LEU HB3 2.810 . 3.370 3.014 3.009 3.018 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
192 1 18 LEU HA 1 18 LEU MD1 2.440 . 3.920 3.600 3.558 3.661 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
193 1 18 LEU HA 1 18 LEU MD2 2.340 . 3.570 3.252 3.206 3.324 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
194 1 18 LEU HA 1 19 THR H 3.600 . 4.320 3.555 3.542 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
195 1 18 LEU HA 1 21 HIS H 3.170 . 3.800 3.466 3.356 3.521 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
196 1 18 LEU HA 1 21 HIS HB3 2.610 . 2.910 2.837 2.581 2.942 0.032 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
197 1 18 LEU HA 1 22 ILE H 3.630 . 4.360 4.746 4.450 4.953 0.593 28 6 "[ . 1 * -2 * . + 3 . 4 * * 5]" 1
198 1 18 LEU HB2 1 18 LEU MD2 1.870 . 3.240 3.133 3.119 3.147 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
199 1 18 LEU HB2 1 19 THR H 3.200 . 3.840 3.714 3.644 3.806 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
200 1 18 LEU HB2 1 19 THR HA 3.380 . 5.380 5.524 5.498 5.551 0.171 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
201 1 18 LEU HB3 1 18 LEU MD1 1.800 . 3.160 2.544 2.473 2.666 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
202 1 18 LEU HB3 1 19 THR H 2.560 . 3.810 2.428 2.367 2.544 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
203 1 18 LEU MD2 1 19 THR H 3.300 . 4.960 2.997 2.793 3.202 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
204 1 18 LEU MD2 1 21 HIS HB2 3.160 . 5.160 5.277 5.238 5.308 0.148 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
205 1 19 THR H 1 19 THR HA 2.450 . 2.750 2.793 2.786 2.803 0.053 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
206 1 19 THR H 1 19 THR HB 2.490 . 2.790 2.556 2.455 2.645 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
207 1 19 THR H 1 19 THR HG1 2.860 . 4.150 2.553 2.340 3.030 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
208 1 19 THR H 1 20 LEU H 3.030 . 3.640 2.654 2.627 2.684 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
209 1 19 THR HA 1 19 THR HG1 2.450 . 3.700 2.280 2.123 2.391 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
210 1 19 THR HA 1 20 LEU H 3.000 . 3.600 3.515 3.505 3.524 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
211 1 19 THR HA 1 22 ILE H 3.040 . 3.950 3.282 3.152 3.419 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
212 1 19 THR HA 1 22 ILE HB 2.790 . 3.350 3.221 3.060 3.384 0.034 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
213 1 19 THR HA 1 22 ILE MD 2.830 . 4.110 1.735 1.707 1.757 0.093 2 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
214 1 19 THR HA 1 22 ILE HG12 3.330 . 4.000 4.141 4.115 4.167 0.167 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
215 1 19 THR HA 1 22 ILE HG13 3.500 . 5.000 3.122 3.070 3.172 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
216 1 19 THR HA 1 22 ILE MG 3.200 . 4.840 4.399 4.292 4.514 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
217 1 19 THR HB 1 20 LEU H 2.730 . 3.270 2.849 2.782 2.880 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
218 1 19 THR HG1 1 20 LEU H 3.500 . 5.000 3.544 3.442 3.658 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
219 1 20 LEU H 1 20 LEU HA 2.640 . 2.940 2.811 2.798 2.837 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
220 1 20 LEU HA 1 21 HIS H 3.550 . 4.260 3.517 3.492 3.536 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
221 1 20 LEU HB2 1 21 HIS H 3.160 . 3.790 3.772 3.533 3.824 0.034 4 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
222 1 20 LEU HB3 1 21 HIS H 2.870 . 3.170 2.676 2.521 2.823 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
223 1 20 LEU HB3 1 21 HIS HA 3.000 . 5.000 4.129 3.963 4.218 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
224 1 20 LEU QD 1 21 HIS H 4.130 . 5.930 3.667 3.005 4.159 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
225 1 20 LEU QD 1 21 HIS HA 3.500 2.300 6.200 3.664 2.810 4.627 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
226 1 20 LEU HG 1 21 HIS H 4.020 . 4.820 4.568 4.136 4.887 0.067 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
227 1 21 HIS H 1 21 HIS HA 2.810 . 3.110 2.801 2.764 2.828 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
228 1 21 HIS H 1 21 HIS HB2 2.560 . 3.160 3.303 3.258 3.333 0.173 50 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
229 1 21 HIS H 1 21 HIS HB3 2.600 . 3.200 2.053 2.032 2.064 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
230 1 21 HIS H 1 22 ILE H 2.730 . 3.030 2.706 2.611 2.844 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
231 1 21 HIS HA 1 21 HIS HB2 2.870 . 3.170 2.245 2.239 2.251 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
232 1 21 HIS HA 1 21 HIS HB3 2.390 . 2.890 2.815 2.785 2.848 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
233 1 21 HIS HA 1 22 ILE H 3.690 . 4.430 3.523 3.513 3.534 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
234 1 21 HIS HA 1 24 LEU H 3.350 . 4.020 4.112 3.851 4.213 0.193 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
235 1 21 HIS HB2 1 21 HIS HD2 2.820 . 3.820 3.193 3.140 3.259 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
236 1 21 HIS HB2 1 22 ILE H 2.690 . 3.530 3.901 3.861 3.954 0.424 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
237 1 21 HIS HB3 1 22 ILE H 3.410 . 4.090 3.115 3.045 3.210 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
238 1 21 HIS HD2 1 22 ILE MD 4.110 . 4.930 5.110 5.097 5.125 0.195 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
239 1 21 HIS HD2 1 22 ILE HG12 3.550 . 4.260 4.307 4.279 4.335 0.075 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
240 1 21 HIS HD2 1 22 ILE HG13 3.040 . 3.650 3.709 3.685 3.736 0.086 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
241 1 21 HIS HD2 1 24 LEU QB 3.500 . 5.000 4.396 3.315 5.063 0.063 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
242 1 21 HIS HD2 1 25 HIS HD2 3.460 . 4.150 3.714 3.182 4.162 0.012 36 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
243 1 21 HIS HE1 1 22 ILE MG 2.740 . 4.240 4.390 4.342 4.445 0.205 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
244 1 21 HIS HE1 1 24 LEU MD1 3.640 . 5.370 5.478 5.418 5.534 0.164 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
245 1 21 HIS NE2 1 25 HIS NE2 3.400 3.300 3.500 3.509 3.283 3.558 0.058 46 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
246 1 22 ILE H 1 22 ILE HA 2.660 . 3.260 2.766 2.734 2.800 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
247 1 22 ILE H 1 22 ILE HB 2.360 . 2.960 2.785 2.750 2.849 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
248 1 22 ILE H 1 22 ILE MD 3.610 . 5.330 3.003 2.935 3.073 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
249 1 22 ILE H 1 22 ILE HG12 2.840 . 3.440 3.312 3.276 3.338 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
250 1 22 ILE H 1 22 ILE HG13 2.550 . 3.060 1.734 1.713 1.753 0.087 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
251 1 22 ILE H 1 22 ILE MG 2.810 . 4.090 3.743 3.731 3.751 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
252 1 22 ILE H 1 23 LEU H 2.670 . 3.270 2.881 2.800 2.939 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
253 1 22 ILE H 1 24 LEU H 4.390 . 5.270 4.621 4.360 4.780 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
254 1 22 ILE HA 1 22 ILE MD 3.280 . 4.940 3.931 3.913 3.957 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
255 1 22 ILE HA 1 22 ILE HG13 2.700 . 3.240 2.820 2.793 2.874 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
256 1 22 ILE HA 1 22 ILE MG 2.580 . 3.180 2.313 2.261 2.352 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
257 1 22 ILE HA 1 23 LEU H 3.500 . 5.000 3.390 3.299 3.460 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
258 1 22 ILE HA 1 24 LEU H 3.630 . 4.630 3.683 3.500 3.891 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
259 1 22 ILE HA 1 25 HIS H 3.350 . 4.020 3.291 3.089 3.585 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
260 1 22 ILE HA 1 25 HIS HD2 2.420 . 3.020 1.972 1.774 2.419 0.026 27 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
261 1 22 ILE HB 1 23 LEU H 3.000 . 4.000 3.445 3.185 3.683 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
262 1 22 ILE HB 1 25 HIS HD2 4.060 . 4.870 3.998 3.817 4.178 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
263 1 22 ILE HG12 1 25 HIS HD2 3.380 . 4.060 3.247 2.883 3.851 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
264 1 22 ILE HG13 1 25 HIS HD2 3.350 . 5.350 4.051 3.707 4.511 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
265 1 22 ILE MG 1 23 LEU H 3.500 . 5.000 4.117 4.007 4.219 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
266 1 22 ILE MG 1 23 LEU HA 2.530 . 4.040 4.224 4.068 4.359 0.319 50 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
267 1 22 ILE MG 1 25 HIS HD2 3.280 . 4.940 1.857 1.779 2.018 0.021 44 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
268 1 23 LEU H 1 24 LEU H 3.160 . 3.790 2.649 2.470 2.752 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
269 1 23 LEU HA 1 23 LEU HB3 2.300 . 2.800 2.749 2.563 2.974 0.174 27 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
270 1 23 LEU HA 1 26 GLU H 3.460 . 4.150 3.563 3.061 4.182 0.032 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
271 1 23 LEU HA 1 26 GLU QB 3.500 . 5.500 3.307 2.323 4.658 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
272 1 23 LEU HB3 1 24 LEU H 3.040 . 3.660 3.373 2.803 3.686 0.026 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
273 1 24 LEU H 1 24 LEU QB 2.430 . 4.430 2.742 2.233 2.953 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
274 1 24 LEU H 1 24 LEU MD1 3.270 . 3.920 2.943 1.909 3.579 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
275 1 24 LEU H 1 24 LEU HG 3.080 . 3.670 1.972 1.772 3.728 0.058 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
276 1 24 LEU H 1 25 HIS H 3.460 . 4.150 2.717 2.539 2.856 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
277 1 24 LEU HA 1 24 LEU MD2 2.320 . 3.820 3.517 2.573 3.983 0.163 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
278 1 24 LEU HA 1 25 HIS H 3.130 . 3.760 3.515 3.408 3.560 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
279 1 24 LEU HA 1 27 ASN H 4.130 . 4.960 3.802 3.139 4.999 0.039 23 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
280 1 24 LEU QB 1 25 HIS H 2.990 . 4.990 3.125 2.298 3.711 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
281 1 24 LEU HG 1 25 HIS H 3.990 . 4.790 3.416 2.236 4.474 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
282 1 25 HIS H 1 26 GLU H 3.120 . 3.740 2.750 2.484 3.022 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
283 1 25 HIS HA 1 25 HIS QB 2.670 . 4.640 2.408 2.272 2.528 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
284 1 25 HIS HA 1 26 GLU H 4.350 . 5.220 3.538 3.484 3.586 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
285 1 25 HIS QB 1 25 HIS HD2 2.540 . 4.490 2.612 2.598 2.646 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
286 1 25 HIS QB 1 26 GLU H 3.220 . 5.220 2.649 2.093 2.986 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
287 1 26 GLU H 1 26 GLU QB 2.500 . 4.450 2.265 2.057 2.562 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
288 1 26 GLU H 1 26 GLU HG2 3.350 . 5.020 3.829 2.129 4.624 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
289 1 26 GLU H 1 26 GLU HG3 3.440 . 5.130 3.905 2.342 4.659 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
290 1 26 GLU H 1 27 ASN H 3.080 . 3.700 2.831 2.378 3.617 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
291 1 26 GLU HA 1 26 GLU QB 2.530 . 4.480 2.407 2.165 2.540 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
292 1 26 GLU HA 1 26 GLU HG2 3.990 . 4.990 3.011 2.200 4.187 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
293 1 26 GLU HA 1 26 GLU HG3 3.320 . 4.320 3.137 2.237 3.750 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
294 1 26 GLU HA 1 27 ASN H 4.130 . 4.960 3.464 2.462 3.582 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
295 1 27 ASN H 1 27 ASN QB 2.680 . 4.680 2.595 2.109 3.442 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
296 1 27 ASN HA 1 28 LYS H 3.910 . 4.690 2.328 2.142 3.574 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
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