NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
559203 |
2m2p   |
18925 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m2p
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 366
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 3.292
_Distance_constraint_stats_list.Viol_max 0.063
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0549
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 ILE 0.110 0.063 19 0 "[ . 1 . 2 . 3]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 19 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 2 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 3 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 4 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 5 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 6 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 7 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 10 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 11 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 12 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 13 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 16 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 17 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 19 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 22 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 25 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 26 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 27 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 28 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 29 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 30 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 ILE MD 1 19 TYR HA 5.510 . 6.010 3.520 2.159 4.632 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 ILE MD 1 19 TYR HB3 5.800 . 6.300 3.353 2.128 4.877 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 ILE MD 1 19 TYR QE 5.970 . 6.470 3.906 2.342 4.523 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 ILE QG 1 3 VAL H 5.010 . 5.510 3.531 2.180 4.552 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 ILE QG 1 19 TYR HA 5.860 . 6.360 4.067 2.369 5.233 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 ILE QG 1 19 TYR QE 5.000 . 5.500 3.084 2.285 3.566 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 ILE QG 2 15 LEU CG 8.130 . 8.630 6.246 4.208 7.303 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 ILE HG12 1 3 VAL H 5.180 . 5.680 4.328 2.986 5.184 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 ILE HG12 1 19 TYR QE 5.070 . 5.570 3.756 2.349 4.565 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 2 ILE HG13 1 3 VAL H 5.180 . 5.680 3.985 2.196 5.169 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 2 ILE HG13 1 19 TYR QE 5.070 . 5.570 3.621 2.416 4.595 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 2 ILE MG 1 3 VAL H 4.980 . 5.480 3.186 1.808 4.186 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 2 ILE MG 1 3 VAL HA 6.590 . 7.090 4.350 3.231 5.589 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 2 ILE MG 1 19 TYR HB3 5.790 . 6.290 4.116 2.251 4.859 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 2 ILE MG 1 19 TYR QE 5.420 . 5.920 3.398 2.286 4.062 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 6 CYS HA 1 11 CYS QB 5.960 . 6.460 4.250 2.290 5.344 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 6 CYS QB 1 11 CYS QB 6.140 . 6.640 2.860 2.440 3.504 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 6 CYS QB 1 16 LEU CG 7.320 . 7.820 5.754 4.789 6.561 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 6 CYS QB 2 6 LEU CG 7.960 . 8.460 4.571 3.271 6.543 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 6 CYS QB 2 6 LEU QB 5.540 . 6.040 2.901 2.048 4.401 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 6 CYS QB 2 11 LEU CG 6.730 . 7.230 4.250 3.380 5.310 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 6 CYS HB2 1 16 LEU CG 7.450 . 7.950 6.442 5.271 7.454 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 6 CYS HB3 1 16 LEU CG 7.450 . 7.950 6.553 5.085 7.605 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 9 SER HA 1 10 ILE H 3.540 . 4.040 2.380 2.205 3.011 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 9 SER HA 2 5 HIS HD2 4.080 . 4.580 3.595 2.427 4.171 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 9 SER QB 1 10 ILE H 3.700 . 4.200 2.612 1.898 3.307 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 9 SER HB2 1 10 ILE H 3.770 . 4.270 3.273 1.921 3.838 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 9 SER HB3 1 10 ILE H 3.770 . 4.270 3.149 1.923 3.805 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 10 ILE H 1 10 ILE HB 3.530 . 4.030 2.557 2.283 3.376 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 10 ILE H 1 10 ILE MD 4.670 . 5.170 3.648 1.737 3.958 0.063 19 0 "[ . 1 . 2 . 3]" 1
31 1 10 ILE H 1 10 ILE QG 4.510 . 5.010 2.450 2.091 2.982 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 10 ILE HA 2 5 HIS HD2 5.100 . 5.600 3.981 2.923 5.126 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 10 ILE MD 2 3 ASN HA 6.470 . 6.970 4.176 2.856 5.418 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 10 ILE MD 2 4 GLN HA 5.450 . 5.950 2.898 2.234 4.525 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 10 ILE MD 2 4 GLN QB 7.130 . 7.630 4.101 2.082 5.300 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 10 ILE MD 2 5 HIS HA 5.860 . 6.360 4.255 3.269 4.901 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 10 ILE MD 2 5 HIS HD2 5.500 . 6.000 4.516 3.330 4.639 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 10 ILE MD 2 5 HIS HE1 5.180 . 5.680 2.672 2.292 4.329 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 10 ILE QG 2 5 HIS HD2 5.750 . 6.250 3.439 3.006 5.080 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 10 ILE QG 2 5 HIS HE1 4.910 . 5.410 3.310 3.021 4.382 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 10 ILE MG 2 3 ASN HA 5.750 . 6.250 3.169 2.304 4.834 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 10 ILE MG 2 3 ASN QB 6.480 . 6.980 4.068 2.584 4.861 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 10 ILE MG 2 4 GLN QB 7.200 . 7.700 4.406 2.390 5.318 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 10 ILE MG 2 5 HIS HE1 6.360 . 6.860 5.328 4.873 5.412 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 11 CYS QB 1 15 GLN HA 5.990 . 6.490 5.213 4.939 5.433 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 11 CYS QB 1 15 GLN QG 5.370 . 5.870 3.633 2.529 4.376 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 11 CYS QB 1 16 LEU CG 6.770 . 7.270 3.973 3.150 5.107 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 11 CYS QB 1 16 LEU HG 4.990 . 5.490 3.415 2.530 4.455 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 12 SER QB 1 14 TYR QD 5.780 . 6.280 4.238 3.635 4.618 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 12 SER HB2 1 14 TYR QB 5.500 . 6.000 3.824 2.754 4.915 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 12 SER HB3 1 14 TYR QB 5.500 . 6.000 3.625 2.733 4.896 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 13 LEU CG 1 14 TYR QB 8.370 . 8.870 5.729 4.431 6.354 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 13 LEU CG 2 1 PHE QB 8.190 . 8.690 6.533 4.715 7.340 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 13 LEU CG 2 1 PHE QD 6.350 . 6.850 4.727 3.199 5.650 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 13 LEU CG 2 1 PHE QE 6.200 . 6.700 4.085 3.148 5.526 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 13 LEU H 1 13 LEU HG 4.840 . 5.340 3.611 1.999 4.963 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 13 LEU H 1 16 LEU CG 6.730 . 7.230 5.528 4.436 5.965 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 13 LEU HA 1 16 LEU CG 5.550 . 6.050 3.402 2.975 3.875 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 13 LEU HA 1 16 LEU H 3.770 . 4.270 3.223 2.887 3.603 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 13 LEU HA 1 16 LEU HB2 4.210 . 4.710 2.692 2.239 3.731 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 13 LEU HA 1 16 LEU HG 4.580 . 5.080 2.806 2.274 3.574 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 13 LEU HA 2 1 PHE QE 6.170 . 6.670 4.383 2.715 5.286 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 13 LEU QB 1 14 TYR H 4.330 . 4.830 2.831 2.556 3.736 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 13 LEU QB 1 15 GLN H 5.310 . 5.810 4.770 4.706 4.869 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 13 LEU QB 2 18 VAL MG2 6.150 . 6.650 3.449 2.073 4.602 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 13 LEU HG 2 18 VAL MG2 5.680 . 6.180 3.330 2.147 4.750 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 14 TYR H 1 14 TYR QB 3.670 . 4.170 2.160 2.094 2.214 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 14 TYR H 1 14 TYR QD 4.910 . 5.410 4.141 4.055 4.183 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 14 TYR HA 1 14 TYR QD 3.500 . 4.000 2.864 2.761 2.998 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 14 TYR HA 1 16 LEU H 4.970 . 5.470 4.467 4.067 4.718 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 14 TYR HA 1 17 GLU H 4.170 . 4.670 3.590 3.284 3.982 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 14 TYR HA 1 17 GLU QB 4.580 . 5.080 2.977 2.319 4.083 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 14 TYR HA 1 17 GLU HG2 5.140 . 5.640 4.622 2.205 5.168 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 14 TYR HA 1 17 GLU HG3 5.140 . 5.640 3.475 2.414 3.888 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 14 TYR QB 1 15 GLN H 4.160 . 4.660 2.826 2.731 3.043 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 14 TYR QB 1 15 GLN HA 5.880 . 6.380 4.492 4.406 4.662 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 14 TYR QB 1 15 GLN QB 6.730 . 7.230 4.694 4.568 4.860 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 14 TYR QB 1 17 GLU QB 6.730 . 7.230 4.738 4.167 5.413 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 14 TYR QD 1 15 GLN HA 4.160 . 4.660 3.612 3.443 3.730 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 14 TYR QD 1 15 GLN QB 5.850 . 6.350 4.433 4.160 4.587 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 14 TYR QD 1 15 GLN QG 4.930 . 5.430 2.707 2.222 2.950 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 14 TYR QE 1 15 GLN HA 5.070 . 5.570 4.494 4.139 4.560 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 14 TYR QE 1 15 GLN QG 5.640 . 6.140 4.185 3.300 4.520 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 15 GLN H 1 15 GLN HB2 3.940 . 4.440 2.522 2.441 2.589 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 15 GLN H 1 15 GLN HB3 3.940 . 4.440 3.650 3.610 3.701 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 15 GLN H 1 15 GLN HG2 4.020 . 4.520 2.951 2.038 3.706 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 15 GLN H 1 15 GLN QG 3.890 . 4.390 2.317 2.025 2.681 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 15 GLN H 1 15 GLN HG3 4.020 . 4.520 3.007 2.083 3.972 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 15 GLN H 1 16 LEU CG 6.800 . 7.300 5.015 4.777 5.410 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 15 GLN HA 1 15 GLN HG2 4.140 . 4.640 2.823 2.436 3.189 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 15 GLN HA 1 15 GLN HG3 4.140 . 4.640 3.457 2.951 3.849 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 15 GLN QB 1 16 LEU CG 7.070 . 7.570 4.256 3.946 4.543 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 15 GLN QB 1 16 LEU H 4.060 . 4.560 2.670 2.445 2.889 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 15 GLN QB 1 16 LEU HA 4.480 . 4.980 3.996 3.789 4.085 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 15 GLN QB 1 19 TYR QE 6.250 . 6.750 3.818 2.784 4.975 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 15 GLN QG 1 16 LEU H 4.470 . 4.970 4.053 4.004 4.105 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 16 LEU CG 1 17 GLU H 6.640 . 7.140 4.479 4.256 4.691 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 16 LEU CG 1 19 TYR HB2 6.990 . 7.490 6.076 5.602 6.367 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 16 LEU CG 1 19 TYR HB3 7.700 . 8.200 7.546 7.047 7.769 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 16 LEU CG 1 19 TYR QD 6.440 . 6.940 4.640 4.314 4.974 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 16 LEU CG 1 19 TYR QE 6.050 . 6.550 4.872 4.398 5.416 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 16 LEU CG 2 1 PHE QD 7.080 . 7.580 5.391 4.327 6.345 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 16 LEU CG 2 1 PHE QE 6.790 . 7.290 5.098 4.121 5.834 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 16 LEU CG 2 14 ALA MB 6.140 . 6.640 4.057 3.668 4.608 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 16 LEU CG 2 15 LEU H 6.860 . 7.360 5.874 5.295 6.496 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 16 LEU CG 2 15 LEU HG 6.700 . 7.200 4.519 3.649 5.699 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 16 LEU CG 2 18 VAL HB 7.000 . 7.500 4.780 4.293 5.143 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 16 LEU CG 2 18 VAL MG2 6.550 . 7.050 3.643 3.360 3.983 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 16 LEU H 1 16 LEU HB2 3.190 . 3.690 2.542 2.361 2.714 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 16 LEU H 1 16 LEU HB3 3.720 . 4.220 3.633 3.569 3.721 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 16 LEU H 1 16 LEU HG 3.230 . 3.730 2.328 2.127 2.607 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 16 LEU H 1 17 GLU H 3.630 . 4.130 2.732 2.520 2.938 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 16 LEU H 1 17 GLU QG 5.990 . 6.490 4.618 4.003 5.238 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 16 LEU H 2 18 VAL MG1 5.540 . 6.040 4.145 3.858 4.324 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 16 LEU HA 1 19 TYR HB2 5.500 . 6.000 3.686 2.859 4.084 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 16 LEU HA 1 19 TYR HB3 5.500 . 6.000 5.196 4.400 5.584 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 16 LEU HA 1 19 TYR QD 3.330 . 3.830 2.229 2.042 2.487 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 16 LEU HA 1 19 TYR QE 3.860 . 4.360 3.243 2.791 3.513 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 16 LEU HA 2 15 LEU CG 6.360 . 6.860 4.637 4.071 5.098 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 16 LEU HB2 1 17 GLU H 2.990 . 3.490 2.788 2.536 3.029 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 16 LEU HB2 1 19 TYR QD 5.750 . 6.250 5.016 4.709 5.142 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 16 LEU HB2 2 15 LEU CG 7.070 . 7.570 5.638 4.898 6.326 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 16 LEU HB2 2 18 VAL MG1 4.410 . 4.910 2.168 2.074 2.410 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 16 LEU HB2 2 18 VAL MG2 5.070 . 5.570 2.811 2.302 3.451 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 16 LEU HB3 1 17 GLU H 3.840 . 4.340 3.788 3.631 3.937 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 16 LEU HB3 1 19 TYR QD 4.730 . 5.230 4.007 3.294 4.274 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 16 LEU HB3 2 15 LEU CG 6.270 . 6.770 3.910 3.156 4.574 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 16 LEU HB3 2 18 VAL MG2 5.670 . 6.170 3.181 2.733 3.746 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 16 LEU HG 1 17 GLU H 4.710 . 5.210 4.409 4.048 4.700 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 16 LEU HG 1 19 TYR QD 6.170 . 6.670 5.216 4.847 5.551 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 16 LEU HG 2 1 PHE QE 6.170 . 6.670 5.253 3.834 5.582 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 16 LEU HG 2 18 VAL MG1 4.940 . 5.440 4.209 4.143 4.269 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 17 GLU H 1 17 GLU QB 3.640 . 4.140 2.375 2.098 2.577 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 17 GLU H 1 17 GLU HG2 3.960 . 4.460 3.371 2.359 3.762 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 17 GLU H 1 17 GLU QG 3.720 . 4.220 2.454 2.227 3.071 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 17 GLU H 1 17 GLU HG3 3.960 . 4.460 2.695 2.260 4.025 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 17 GLU H 1 18 ASN H 4.360 . 4.860 2.847 2.655 2.958 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 17 GLU H 1 18 ASN HA 5.500 . 6.000 5.443 5.260 5.517 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 17 GLU H 2 18 VAL MG1 4.470 . 4.970 3.015 2.518 3.632 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 17 GLU HA 1 17 GLU HG2 3.960 . 4.460 2.562 2.312 4.131 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 17 GLU HA 1 17 GLU HG3 3.960 . 4.460 3.181 2.797 3.819 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 17 GLU HA 1 19 TYR H 4.150 . 4.650 3.942 3.610 4.209 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 17 GLU HA 1 20 CYS H 4.460 . 4.960 3.390 2.782 3.894 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 17 GLU HA 1 20 CYS QB 5.560 . 6.060 3.188 2.115 4.975 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 17 GLU HA 2 18 VAL MG1 4.290 . 4.790 2.965 2.426 3.604 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 17 GLU QG 2 18 VAL MG1 4.890 . 5.390 2.345 2.035 3.648 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 17 GLU HG2 2 18 VAL MG1 5.340 . 5.840 2.645 2.181 3.972 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 17 GLU HG3 2 18 VAL MG1 5.340 . 5.840 2.804 2.179 4.525 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 18 ASN H 1 19 TYR H 3.920 . 4.420 2.739 2.439 2.937 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 18 ASN HA 1 20 CYS H 4.400 . 4.900 3.977 3.450 4.431 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 18 ASN QB 1 19 TYR H 4.050 . 4.550 3.042 2.680 3.491 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 18 ASN QB 1 19 TYR QD 5.570 . 6.070 3.909 3.274 4.439 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 18 ASN QB 1 19 TYR QE 5.920 . 6.420 4.362 3.307 4.727 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 19 TYR H 1 19 TYR HB2 3.080 . 3.580 2.437 2.322 2.584 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 19 TYR H 1 19 TYR HB3 4.090 . 4.590 3.609 3.552 3.657 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 19 TYR H 1 19 TYR QD 3.660 . 4.160 2.780 2.106 3.295 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 19 TYR H 1 19 TYR QE 5.680 . 6.180 4.554 4.201 4.835 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 19 TYR H 1 20 CYS H 3.310 . 3.810 2.540 2.300 2.821 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 19 TYR H 2 15 LEU CG 6.200 . 6.700 6.089 5.780 6.285 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 19 TYR H 2 15 LEU MD1 6.610 . 7.110 5.064 4.435 5.518 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 19 TYR H 2 15 LEU MD2 6.610 . 7.110 3.703 3.569 3.884 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 19 TYR HA 1 19 TYR QD 3.600 . 4.100 2.606 2.132 3.166 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 19 TYR HA 1 19 TYR QE 5.220 . 5.720 4.593 4.416 4.755 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 19 TYR HB2 1 20 CYS H 4.130 . 4.630 3.143 2.614 3.859 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 19 TYR HB2 2 15 LEU CG 5.930 . 6.430 4.072 3.626 4.440 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 19 TYR HB2 2 15 LEU MD1 5.630 . 6.130 3.157 2.407 3.874 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 19 TYR HB2 2 15 LEU MD2 5.630 . 6.130 2.194 2.063 2.511 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 19 TYR HB3 1 20 CYS H 4.410 . 4.910 4.013 3.572 4.456 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 19 TYR HB3 2 15 LEU CG 6.110 . 6.610 4.710 4.175 5.272 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 19 TYR HB3 2 15 LEU MD1 5.900 . 6.400 3.091 2.281 3.962 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 19 TYR HB3 2 15 LEU MD2 5.900 . 6.400 3.127 2.698 3.660 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 19 TYR HB3 2 25 PHE QD 4.940 . 5.440 3.704 2.266 4.515 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 19 TYR HB3 2 25 PHE QE 4.850 . 5.350 3.414 2.240 4.353 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 19 TYR QD 2 15 LEU CG 5.980 . 6.480 4.123 3.568 4.748 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 19 TYR QD 2 15 LEU MD1 5.760 . 6.260 2.875 2.249 3.735 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 19 TYR QD 2 15 LEU MD2 5.760 . 6.260 2.373 2.112 2.832 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 19 TYR QE 2 15 LEU CG 6.770 . 7.270 5.480 4.763 6.039 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 19 TYR QE 2 15 LEU MD1 6.300 . 6.800 3.867 2.989 4.679 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 19 TYR QE 2 15 LEU MD2 6.300 . 6.800 3.909 3.241 4.478 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 20 CYS H 1 20 CYS QB 3.640 . 4.140 2.491 2.164 3.253 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 20 CYS H 1 21 ASN H 3.740 . 4.240 2.588 2.016 3.790 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 20 CYS QB 1 21 ASN H 3.890 . 4.390 3.015 2.461 3.660 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 20 CYS HB2 1 21 ASN H 4.250 . 4.750 3.443 2.648 3.980 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 20 CYS HB3 1 21 ASN H 4.250 . 4.750 3.730 2.500 4.337 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 21 ASN H 1 21 ASN HB2 3.820 . 4.320 2.728 2.303 3.875 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 21 ASN H 1 21 ASN QB 3.630 . 4.130 2.424 2.126 3.053 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 21 ASN H 1 21 ASN HB3 3.820 . 4.320 2.915 2.353 3.819 . 0 0 "[ . 1 . 2 . 3]" 1
188 2 1 PHE HA 2 1 PHE QD 4.220 . 4.720 3.029 2.226 3.779 . 0 0 "[ . 1 . 2 . 3]" 1
189 2 1 PHE HA 2 6 LEU CG 7.490 . 7.990 5.298 3.023 7.498 . 0 0 "[ . 1 . 2 . 3]" 1
190 2 1 PHE QB 2 6 LEU CG 8.060 . 8.560 4.636 3.007 6.978 . 0 0 "[ . 1 . 2 . 3]" 1
191 2 1 PHE QD 2 2 VAL HB 6.140 . 6.640 4.466 2.340 5.527 . 0 0 "[ . 1 . 2 . 3]" 1
192 2 1 PHE QD 2 6 LEU CG 6.930 . 7.430 5.026 4.140 6.203 . 0 0 "[ . 1 . 2 . 3]" 1
193 2 1 PHE QD 2 14 ALA MB 5.080 . 5.580 3.046 2.189 3.781 . 0 0 "[ . 1 . 2 . 3]" 1
194 2 1 PHE QD 2 17 LEU CG 7.230 . 7.730 6.189 4.973 6.519 . 0 0 "[ . 1 . 2 . 3]" 1
195 2 1 PHE QE 2 13 GLU QB 6.690 . 7.190 5.171 4.447 5.397 . 0 0 "[ . 1 . 2 . 3]" 1
196 2 1 PHE QE 2 14 ALA HA 5.200 . 5.700 2.782 2.136 3.573 . 0 0 "[ . 1 . 2 . 3]" 1
197 2 1 PHE QE 2 14 ALA MB 5.350 . 5.850 2.842 2.308 3.662 . 0 0 "[ . 1 . 2 . 3]" 1
198 2 1 PHE QE 2 17 LEU CG 6.600 . 7.100 4.183 3.522 4.688 . 0 0 "[ . 1 . 2 . 3]" 1
199 2 1 PHE QE 2 17 LEU QB 5.690 . 6.190 3.083 2.231 3.617 . 0 0 "[ . 1 . 2 . 3]" 1
200 2 1 PHE QE 2 17 LEU HG 6.170 . 6.670 4.487 2.935 5.382 . 0 0 "[ . 1 . 2 . 3]" 1
201 2 1 PHE QE 2 18 VAL MG2 5.030 . 5.530 2.291 2.074 2.817 . 0 0 "[ . 1 . 2 . 3]" 1
202 2 5 HIS HA 2 5 HIS HD2 4.250 . 4.750 3.452 2.964 4.332 . 0 0 "[ . 1 . 2 . 3]" 1
203 2 6 LEU CG 2 7 CYS H 6.510 . 7.010 4.809 3.839 5.160 . 0 0 "[ . 1 . 2 . 3]" 1
204 2 6 LEU CG 2 10 HIS QB 6.470 . 6.970 4.189 2.993 5.684 . 0 0 "[ . 1 . 2 . 3]" 1
205 2 6 LEU CG 2 11 LEU HA 5.800 . 6.300 3.918 3.119 5.450 . 0 0 "[ . 1 . 2 . 3]" 1
206 2 6 LEU CG 2 14 ALA H 6.200 . 6.700 5.985 5.227 6.277 . 0 0 "[ . 1 . 2 . 3]" 1
207 2 6 LEU CG 2 14 ALA MB 5.900 . 6.400 3.721 2.889 4.250 . 0 0 "[ . 1 . 2 . 3]" 1
208 2 6 LEU HA 2 10 HIS QB 4.550 . 5.050 2.850 2.030 4.066 . 0 0 "[ . 1 . 2 . 3]" 1
209 2 6 LEU QB 2 11 LEU HA 4.520 . 5.020 2.681 2.189 4.056 . 0 0 "[ . 1 . 2 . 3]" 1
210 2 6 LEU QB 2 14 ALA MB 6.270 . 6.770 3.667 2.410 4.673 . 0 0 "[ . 1 . 2 . 3]" 1
211 2 7 CYS H 2 7 CYS HB2 4.130 . 4.630 2.816 2.085 3.725 . 0 0 "[ . 1 . 2 . 3]" 1
212 2 7 CYS H 2 7 CYS HB3 4.130 . 4.630 3.047 2.430 4.112 . 0 0 "[ . 1 . 2 . 3]" 1
213 2 7 CYS H 2 10 HIS QB 5.150 . 5.650 3.772 2.177 4.737 . 0 0 "[ . 1 . 2 . 3]" 1
214 2 7 CYS QB 2 11 LEU CG 7.910 . 8.410 6.453 4.724 7.155 . 0 0 "[ . 1 . 2 . 3]" 1
215 2 10 HIS HA 2 10 HIS HD2 3.470 . 3.970 2.942 2.347 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
216 2 10 HIS HA 2 13 GLU QB 4.120 . 4.620 2.716 2.160 3.682 . 0 0 "[ . 1 . 2 . 3]" 1
217 2 10 HIS HA 2 13 GLU HG2 5.500 . 6.000 4.640 3.497 5.535 . 0 0 "[ . 1 . 2 . 3]" 1
218 2 10 HIS HA 2 13 GLU QG 5.250 . 5.750 3.547 3.149 4.537 . 0 0 "[ . 1 . 2 . 3]" 1
219 2 10 HIS HA 2 13 GLU HG3 5.500 . 6.000 3.734 3.203 5.093 . 0 0 "[ . 1 . 2 . 3]" 1
220 2 10 HIS HA 2 14 ALA H 4.310 . 4.810 4.006 3.691 4.330 . 0 0 "[ . 1 . 2 . 3]" 1
221 2 11 LEU CG 2 12 VAL H 6.900 . 7.400 4.050 3.425 4.314 . 0 0 "[ . 1 . 2 . 3]" 1
222 2 11 LEU CG 2 12 VAL HA 7.040 . 7.540 4.740 4.331 5.276 . 0 0 "[ . 1 . 2 . 3]" 1
223 2 11 LEU CG 2 12 VAL HB 7.640 . 8.140 6.523 5.558 7.218 . 0 0 "[ . 1 . 2 . 3]" 1
224 2 11 LEU CG 2 15 LEU H 6.940 . 7.440 5.232 4.944 5.560 . 0 0 "[ . 1 . 2 . 3]" 1
225 2 11 LEU CG 2 15 LEU HA 7.150 . 7.650 6.861 6.438 7.273 . 0 0 "[ . 1 . 2 . 3]" 1
226 2 11 LEU CG 2 15 LEU HG 6.820 . 7.320 4.161 3.468 4.950 . 0 0 "[ . 1 . 2 . 3]" 1
227 2 11 LEU H 2 11 LEU HB2 4.090 . 4.590 2.515 2.206 3.602 . 0 0 "[ . 1 . 2 . 3]" 1
228 2 11 LEU H 2 11 LEU HB3 4.090 . 4.590 2.497 2.394 2.754 . 0 0 "[ . 1 . 2 . 3]" 1
229 2 11 LEU HA 2 12 VAL HA 5.390 . 5.890 4.783 4.686 4.946 . 0 0 "[ . 1 . 2 . 3]" 1
230 2 11 LEU HA 2 14 ALA H 4.080 . 4.580 3.510 3.180 3.877 . 0 0 "[ . 1 . 2 . 3]" 1
231 2 11 LEU HA 2 15 LEU CG 7.360 . 7.860 5.175 4.582 5.672 . 0 0 "[ . 1 . 2 . 3]" 1
232 2 11 LEU HA 2 15 LEU H 4.280 . 4.780 4.024 3.724 4.225 . 0 0 "[ . 1 . 2 . 3]" 1
233 2 11 LEU HA 2 15 LEU HG 5.360 . 5.860 4.242 3.637 4.657 . 0 0 "[ . 1 . 2 . 3]" 1
234 2 11 LEU QB 2 12 VAL CB 7.850 . 8.350 4.708 4.461 5.668 . 0 0 "[ . 1 . 2 . 3]" 1
235 2 11 LEU QB 2 12 VAL H 4.160 . 4.660 2.633 2.397 3.749 . 0 0 "[ . 1 . 2 . 3]" 1
236 2 11 LEU QB 2 15 LEU CG 7.790 . 8.290 5.537 4.391 5.865 . 0 0 "[ . 1 . 2 . 3]" 1
237 2 11 LEU HB2 2 12 VAL H 4.240 . 4.740 3.946 3.621 4.247 . 0 0 "[ . 1 . 2 . 3]" 1
238 2 11 LEU HB3 2 12 VAL H 4.240 . 4.740 2.684 2.423 4.172 . 0 0 "[ . 1 . 2 . 3]" 1
239 2 11 LEU MD1 2 12 VAL HA 6.610 . 7.110 4.654 2.856 5.529 . 0 0 "[ . 1 . 2 . 3]" 1
240 2 11 LEU MD2 2 12 VAL HA 6.610 . 7.110 4.780 2.899 5.389 . 0 0 "[ . 1 . 2 . 3]" 1
241 2 11 LEU HG 2 12 VAL CB 7.640 . 8.140 5.373 4.516 7.140 . 0 0 "[ . 1 . 2 . 3]" 1
242 2 11 LEU HG 2 15 LEU CG 6.440 . 6.940 4.188 3.586 5.950 . 0 0 "[ . 1 . 2 . 3]" 1
243 2 12 VAL CB 2 13 GLU H 5.690 . 6.190 3.197 2.978 3.360 . 0 0 "[ . 1 . 2 . 3]" 1
244 2 12 VAL CB 2 13 GLU HA 6.050 . 6.550 4.771 4.634 4.895 . 0 0 "[ . 1 . 2 . 3]" 1
245 2 12 VAL CB 2 13 GLU QG 7.390 . 7.890 4.391 3.927 4.682 . 0 0 "[ . 1 . 2 . 3]" 1
246 2 12 VAL CB 2 15 LEU CG 9.770 . 10.270 6.171 5.295 6.740 . 0 0 "[ . 1 . 2 . 3]" 1
247 2 12 VAL CB 2 15 LEU HG 7.640 . 8.140 6.108 4.596 6.632 . 0 0 "[ . 1 . 2 . 3]" 1
248 2 12 VAL CB 2 16 TYR H 6.920 . 7.420 5.358 5.017 6.173 . 0 0 "[ . 1 . 2 . 3]" 1
249 2 12 VAL CB 2 16 TYR QD 5.780 . 6.280 4.653 4.146 5.151 . 0 0 "[ . 1 . 2 . 3]" 1
250 2 12 VAL CB 2 16 TYR QE 5.770 . 6.270 4.350 3.542 5.147 . 0 0 "[ . 1 . 2 . 3]" 1
251 2 12 VAL H 2 12 VAL HB 3.500 . 4.000 3.176 2.375 3.650 . 0 0 "[ . 1 . 2 . 3]" 1
252 2 12 VAL H 2 13 GLU H 4.220 . 4.720 2.730 2.548 2.998 . 0 0 "[ . 1 . 2 . 3]" 1
253 2 12 VAL HA 2 13 GLU HA 5.500 . 6.000 4.817 4.750 4.867 . 0 0 "[ . 1 . 2 . 3]" 1
254 2 12 VAL HA 2 15 LEU CG 6.320 . 6.820 4.058 3.223 4.601 . 0 0 "[ . 1 . 2 . 3]" 1
255 2 12 VAL HA 2 15 LEU H 4.120 . 4.620 3.363 2.901 3.816 . 0 0 "[ . 1 . 2 . 3]" 1
256 2 12 VAL HA 2 15 LEU QB 5.200 . 5.700 2.588 2.173 3.345 . 0 0 "[ . 1 . 2 . 3]" 1
257 2 12 VAL HA 2 15 LEU MD1 6.510 . 7.010 2.829 2.242 3.468 . 0 0 "[ . 1 . 2 . 3]" 1
258 2 12 VAL HA 2 15 LEU MD2 6.510 . 7.010 4.967 4.154 5.440 . 0 0 "[ . 1 . 2 . 3]" 1
259 2 12 VAL HA 2 16 TYR H 4.700 . 5.200 4.082 3.781 4.738 . 0 0 "[ . 1 . 2 . 3]" 1
260 2 12 VAL HB 2 16 TYR QD 5.920 . 6.420 4.353 3.440 5.320 . 0 0 "[ . 1 . 2 . 3]" 1
261 2 12 VAL MG1 2 13 GLU H 4.840 . 5.340 3.795 3.170 4.081 . 0 0 "[ . 1 . 2 . 3]" 1
262 2 12 VAL MG2 2 13 GLU H 4.840 . 5.340 2.977 2.128 4.054 . 0 0 "[ . 1 . 2 . 3]" 1
263 2 13 GLU H 2 13 GLU QB 3.320 . 3.820 2.404 2.324 2.505 . 0 0 "[ . 1 . 2 . 3]" 1
264 2 13 GLU H 2 13 GLU HG2 4.110 . 4.610 3.096 2.352 3.754 . 0 0 "[ . 1 . 2 . 3]" 1
265 2 13 GLU H 2 13 GLU QG 3.850 . 4.350 2.376 2.190 2.547 . 0 0 "[ . 1 . 2 . 3]" 1
266 2 13 GLU H 2 13 GLU HG3 4.110 . 4.610 2.900 2.220 3.739 . 0 0 "[ . 1 . 2 . 3]" 1
267 2 13 GLU H 2 14 ALA H 3.580 . 4.080 2.747 2.468 2.863 . 0 0 "[ . 1 . 2 . 3]" 1
268 2 13 GLU H 2 14 ALA MB 5.430 . 5.930 4.365 4.084 4.499 . 0 0 "[ . 1 . 2 . 3]" 1
269 2 13 GLU HA 2 13 GLU HG2 4.130 . 4.630 2.656 2.376 3.158 . 0 0 "[ . 1 . 2 . 3]" 1
270 2 13 GLU HA 2 13 GLU HG3 4.130 . 4.630 3.343 2.890 3.816 . 0 0 "[ . 1 . 2 . 3]" 1
271 2 13 GLU HA 2 16 TYR H 3.850 . 4.350 3.517 3.246 3.813 . 0 0 "[ . 1 . 2 . 3]" 1
272 2 13 GLU HA 2 16 TYR QB 3.980 . 4.480 2.798 2.401 3.366 . 0 0 "[ . 1 . 2 . 3]" 1
273 2 13 GLU HA 2 16 TYR QD 3.630 . 4.130 2.871 2.325 3.255 . 0 0 "[ . 1 . 2 . 3]" 1
274 2 13 GLU HA 2 16 TYR QE 5.810 . 6.310 4.743 2.995 5.207 . 0 0 "[ . 1 . 2 . 3]" 1
275 2 13 GLU QB 2 14 ALA H 3.600 . 4.100 2.642 2.402 2.895 . 0 0 "[ . 1 . 2 . 3]" 1
276 2 13 GLU QB 2 14 ALA MB 6.120 . 6.620 3.865 3.645 4.072 . 0 0 "[ . 1 . 2 . 3]" 1
277 2 13 GLU QB 2 16 TYR QB 6.430 . 6.930 4.413 4.022 4.720 . 0 0 "[ . 1 . 2 . 3]" 1
278 2 13 GLU QB 2 16 TYR QD 6.930 . 7.430 4.770 3.942 5.180 . 0 0 "[ . 1 . 2 . 3]" 1
279 2 13 GLU QG 2 14 ALA H 5.210 . 5.710 4.224 3.992 4.432 . 0 0 "[ . 1 . 2 . 3]" 1
280 2 13 GLU QG 2 17 LEU CG 8.190 . 8.690 6.800 5.862 7.338 . 0 0 "[ . 1 . 2 . 3]" 1
281 2 14 ALA H 2 14 ALA MB 3.340 . 3.840 2.203 2.172 2.244 . 0 0 "[ . 1 . 2 . 3]" 1
282 2 14 ALA H 2 15 LEU H 3.500 . 4.000 2.777 2.580 2.915 . 0 0 "[ . 1 . 2 . 3]" 1
283 2 14 ALA H 2 17 LEU CG 6.780 . 7.280 6.271 5.580 6.801 . 0 0 "[ . 1 . 2 . 3]" 1
284 2 14 ALA MB 2 15 LEU H 3.870 . 4.370 2.594 2.412 2.776 . 0 0 "[ . 1 . 2 . 3]" 1
285 2 14 ALA MB 2 15 LEU HA 5.510 . 6.010 3.981 3.840 4.099 . 0 0 "[ . 1 . 2 . 3]" 1
286 2 14 ALA MB 2 18 VAL MG2 6.030 . 6.530 3.337 2.882 3.976 . 0 0 "[ . 1 . 2 . 3]" 1
287 2 15 LEU CG 2 16 TYR H 7.080 . 7.580 4.632 4.317 4.796 . 0 0 "[ . 1 . 2 . 3]" 1
288 2 15 LEU CG 2 18 VAL HB 6.610 . 7.110 4.927 4.355 5.917 . 0 0 "[ . 1 . 2 . 3]" 1
289 2 15 LEU CG 2 18 VAL MG2 7.440 . 7.940 5.446 4.922 5.956 . 0 0 "[ . 1 . 2 . 3]" 1
290 2 15 LEU CG 2 25 PHE QE 6.210 . 6.710 4.197 3.545 4.836 . 0 0 "[ . 1 . 2 . 3]" 1
291 2 15 LEU H 2 15 LEU HB2 3.860 . 4.360 2.346 2.200 2.618 . 0 0 "[ . 1 . 2 . 3]" 1
292 2 15 LEU H 2 15 LEU QB 3.420 . 3.920 2.315 2.178 2.563 . 0 0 "[ . 1 . 2 . 3]" 1
293 2 15 LEU H 2 15 LEU HB3 3.860 . 4.360 3.574 3.507 3.658 . 0 0 "[ . 1 . 2 . 3]" 1
294 2 15 LEU H 2 15 LEU MD1 5.120 . 5.620 3.540 3.312 3.828 . 0 0 "[ . 1 . 2 . 3]" 1
295 2 15 LEU H 2 15 LEU MD2 5.120 . 5.620 3.735 3.049 4.064 . 0 0 "[ . 1 . 2 . 3]" 1
296 2 15 LEU H 2 15 LEU HG 3.590 . 4.090 2.573 2.339 2.941 . 0 0 "[ . 1 . 2 . 3]" 1
297 2 15 LEU H 2 16 TYR H 3.620 . 4.120 2.808 2.680 2.902 . 0 0 "[ . 1 . 2 . 3]" 1
298 2 15 LEU H 2 16 TYR QB 5.310 . 5.810 4.712 4.501 4.789 . 0 0 "[ . 1 . 2 . 3]" 1
299 2 15 LEU H 2 18 VAL MG2 6.610 . 7.110 4.858 4.490 5.195 . 0 0 "[ . 1 . 2 . 3]" 1
300 2 15 LEU HA 2 18 VAL H 4.250 . 4.750 3.208 2.858 3.821 . 0 0 "[ . 1 . 2 . 3]" 1
301 2 15 LEU HA 2 18 VAL HB 3.750 . 4.250 2.607 2.327 3.138 . 0 0 "[ . 1 . 2 . 3]" 1
302 2 15 LEU HA 2 18 VAL MG1 5.310 . 5.810 4.019 3.696 4.424 . 0 0 "[ . 1 . 2 . 3]" 1
303 2 15 LEU HA 2 18 VAL MG2 4.420 . 4.920 3.634 3.247 3.756 . 0 0 "[ . 1 . 2 . 3]" 1
304 2 15 LEU HA 2 19 CYS H 4.470 . 4.970 3.323 2.645 4.360 . 0 0 "[ . 1 . 2 . 3]" 1
305 2 15 LEU QB 2 16 TYR H 4.000 . 4.500 2.790 2.387 3.024 . 0 0 "[ . 1 . 2 . 3]" 1
306 2 15 LEU QB 2 25 PHE QE 5.030 . 5.530 3.126 2.359 4.044 . 0 0 "[ . 1 . 2 . 3]" 1
307 2 15 LEU HB2 2 16 TYR H 4.110 . 4.610 2.903 2.438 3.161 . 0 0 "[ . 1 . 2 . 3]" 1
308 2 15 LEU HB2 2 25 PHE QE 5.390 . 5.890 3.806 2.586 4.871 . 0 0 "[ . 1 . 2 . 3]" 1
309 2 15 LEU HB3 2 16 TYR H 4.110 . 4.610 3.634 3.228 3.899 . 0 0 "[ . 1 . 2 . 3]" 1
310 2 15 LEU HB3 2 25 PHE QE 5.390 . 5.890 3.454 2.385 4.692 . 0 0 "[ . 1 . 2 . 3]" 1
311 2 15 LEU MD1 2 25 PHE QD 6.280 . 6.780 3.385 2.186 4.660 . 0 0 "[ . 1 . 2 . 3]" 1
312 2 15 LEU MD1 2 25 PHE QE 5.740 . 6.240 2.656 2.089 3.401 . 0 0 "[ . 1 . 2 . 3]" 1
313 2 15 LEU MD2 2 25 PHE QD 6.280 . 6.780 3.754 2.541 4.687 . 0 0 "[ . 1 . 2 . 3]" 1
314 2 15 LEU MD2 2 25 PHE QE 5.740 . 6.240 3.527 2.313 4.324 . 0 0 "[ . 1 . 2 . 3]" 1
315 2 16 TYR H 2 16 TYR QB 3.130 . 3.630 2.327 2.158 2.484 . 0 0 "[ . 1 . 2 . 3]" 1
316 2 16 TYR H 2 16 TYR QD 4.120 . 4.620 3.129 2.761 3.404 . 0 0 "[ . 1 . 2 . 3]" 1
317 2 16 TYR H 2 17 LEU CG 7.400 . 7.900 5.565 5.220 6.141 . 0 0 "[ . 1 . 2 . 3]" 1
318 2 16 TYR H 2 17 LEU H 3.760 . 4.260 2.794 2.655 2.924 . 0 0 "[ . 1 . 2 . 3]" 1
319 2 16 TYR HA 2 16 TYR QD 3.230 . 3.730 2.212 2.008 2.771 . 0 0 "[ . 1 . 2 . 3]" 1
320 2 16 TYR HA 2 16 TYR QE 4.760 . 5.260 4.319 4.264 4.411 . 0 0 "[ . 1 . 2 . 3]" 1
321 2 16 TYR QB 2 17 LEU CG 7.420 . 7.920 4.384 3.708 5.302 . 0 0 "[ . 1 . 2 . 3]" 1
322 2 16 TYR QB 2 17 LEU H 3.820 . 4.320 3.000 2.545 3.482 . 0 0 "[ . 1 . 2 . 3]" 1
323 2 17 LEU H 2 17 LEU HB2 3.750 . 4.250 2.392 2.066 2.567 . 0 0 "[ . 1 . 2 . 3]" 1
324 2 17 LEU H 2 17 LEU QB 3.560 . 4.060 2.359 2.048 2.523 . 0 0 "[ . 1 . 2 . 3]" 1
325 2 17 LEU H 2 17 LEU HB3 3.750 . 4.250 3.612 3.358 3.738 . 0 0 "[ . 1 . 2 . 3]" 1
326 2 17 LEU H 2 17 LEU HG 4.070 . 4.570 2.922 2.296 4.107 . 0 0 "[ . 1 . 2 . 3]" 1
327 2 17 LEU H 2 18 VAL H 4.020 . 4.520 2.440 2.043 2.806 . 0 0 "[ . 1 . 2 . 3]" 1
328 2 17 LEU HB2 2 18 VAL H 4.100 . 4.600 2.905 2.509 3.485 . 0 0 "[ . 1 . 2 . 3]" 1
329 2 17 LEU HB3 2 18 VAL H 4.100 . 4.600 3.711 3.174 4.153 . 0 0 "[ . 1 . 2 . 3]" 1
330 2 18 VAL H 2 18 VAL HB 3.400 . 3.900 2.414 2.309 2.635 . 0 0 "[ . 1 . 2 . 3]" 1
331 2 18 VAL H 2 18 VAL MG1 4.560 . 5.060 3.794 3.753 3.879 . 0 0 "[ . 1 . 2 . 3]" 1
332 2 18 VAL H 2 18 VAL MG2 3.900 . 4.400 2.387 2.107 2.813 . 0 0 "[ . 1 . 2 . 3]" 1
333 2 18 VAL H 2 19 CYS H 4.020 . 4.520 2.541 2.175 2.806 . 0 0 "[ . 1 . 2 . 3]" 1
334 2 18 VAL HB 2 19 CYS H 3.590 . 4.090 2.742 2.515 2.939 . 0 0 "[ . 1 . 2 . 3]" 1
335 2 18 VAL HB 2 19 CYS QB 5.240 . 5.740 4.206 3.425 4.708 . 0 0 "[ . 1 . 2 . 3]" 1
336 2 18 VAL MG1 2 19 CYS H 4.760 . 5.260 3.437 3.141 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
337 2 18 VAL MG1 2 19 CYS HA 5.750 . 6.250 3.725 3.200 4.498 . 0 0 "[ . 1 . 2 . 3]" 1
338 2 18 VAL MG2 2 19 CYS H 4.740 . 5.240 3.988 3.917 4.033 . 0 0 "[ . 1 . 2 . 3]" 1
339 2 19 CYS H 2 19 CYS HB2 3.800 . 4.300 2.580 2.351 3.842 . 0 0 "[ . 1 . 2 . 3]" 1
340 2 19 CYS H 2 19 CYS HB3 3.800 . 4.300 3.311 2.336 3.779 . 0 0 "[ . 1 . 2 . 3]" 1
341 2 19 CYS H 2 20 GLY H 4.180 . 4.680 2.826 1.962 4.335 . 0 0 "[ . 1 . 2 . 3]" 1
342 2 19 CYS QB 2 20 GLY H 4.870 . 5.370 3.276 2.600 4.257 . 0 0 "[ . 1 . 2 . 3]" 1
343 2 22 ARG HA 2 22 ARG QD 4.460 . 4.960 3.250 2.026 4.111 . 0 0 "[ . 1 . 2 . 3]" 1
344 2 25 PHE HA 2 25 PHE QD 3.830 . 4.330 2.579 2.198 3.053 . 0 0 "[ . 1 . 2 . 3]" 1
345 2 25 PHE HA 2 25 PHE QE 5.520 . 6.020 4.598 4.328 4.933 . 0 0 "[ . 1 . 2 . 3]" 1
346 2 25 PHE QD 2 27 THR MG 5.580 . 6.080 3.652 2.673 4.194 . 0 0 "[ . 1 . 2 . 3]" 1
347 2 25 PHE QE 2 27 THR MG 6.830 . 7.330 3.453 2.096 5.106 . 0 0 "[ . 1 . 2 . 3]" 1
348 2 26 TYR H 2 26 TYR QD 5.210 . 5.710 4.333 4.123 4.553 . 0 0 "[ . 1 . 2 . 3]" 1
349 2 26 TYR HA 2 26 TYR QD 3.310 . 3.810 2.551 2.286 2.750 . 0 0 "[ . 1 . 2 . 3]" 1
350 2 26 TYR HA 2 26 TYR QE 5.120 . 5.620 4.566 4.394 4.605 . 0 0 "[ . 1 . 2 . 3]" 1
351 2 26 TYR QD 2 27 THR H 5.220 . 5.720 3.351 2.369 4.140 . 0 0 "[ . 1 . 2 . 3]" 1
352 2 26 TYR QD 2 27 THR HA 5.260 . 5.760 4.136 3.161 4.755 . 0 0 "[ . 1 . 2 . 3]" 1
353 2 26 TYR QD 2 28 PRO QB 5.440 . 5.940 3.970 2.479 4.357 . 0 0 "[ . 1 . 2 . 3]" 1
354 2 26 TYR QD 2 28 PRO QD 4.960 . 5.460 2.882 2.304 3.422 . 0 0 "[ . 1 . 2 . 3]" 1
355 2 26 TYR QD 2 28 PRO QG 5.800 . 6.300 4.114 2.626 4.638 . 0 0 "[ . 1 . 2 . 3]" 1
356 2 26 TYR QE 2 27 THR H 6.170 . 6.670 4.583 3.478 5.555 . 0 0 "[ . 1 . 2 . 3]" 1
357 2 26 TYR QE 2 28 PRO HA 5.150 . 5.650 3.465 2.454 4.623 . 0 0 "[ . 1 . 2 . 3]" 1
358 2 26 TYR QE 2 28 PRO QB 5.050 . 5.550 2.607 2.312 3.180 . 0 0 "[ . 1 . 2 . 3]" 1
359 2 26 TYR QE 2 28 PRO QD 5.190 . 5.690 3.222 2.741 4.123 . 0 0 "[ . 1 . 2 . 3]" 1
360 2 26 TYR QE 2 28 PRO QG 5.620 . 6.120 3.444 2.437 4.482 . 0 0 "[ . 1 . 2 . 3]" 1
361 2 27 THR HA 2 28 PRO QB 5.870 . 6.370 4.709 4.440 4.892 . 0 0 "[ . 1 . 2 . 3]" 1
362 2 27 THR HA 2 28 PRO QD 3.150 . 3.650 2.090 2.007 2.181 . 0 0 "[ . 1 . 2 . 3]" 1
363 2 27 THR HA 2 28 PRO QG 4.560 . 5.060 4.009 3.897 4.078 . 0 0 "[ . 1 . 2 . 3]" 1
364 2 27 THR MG 2 28 PRO QD 5.310 . 5.810 3.592 2.460 3.959 . 0 0 "[ . 1 . 2 . 3]" 1
365 2 29 LYS HA 2 30 THR H 2.930 . 3.430 2.358 2.120 3.083 . 0 0 "[ . 1 . 2 . 3]" 1
366 2 29 LYS QB 2 30 THR H 4.660 . 5.160 3.104 2.071 3.979 . 0 0 "[ . 1 . 2 . 3]" 1
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