NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595871 |
2n5s   |
25729 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n5s
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 311
_Distance_constraint_stats_list.Viol_count 627
_Distance_constraint_stats_list.Viol_total 692.917
_Distance_constraint_stats_list.Viol_max 0.805
_Distance_constraint_stats_list.Viol_rms 0.0787
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0223
_Distance_constraint_stats_list.Viol_average_violations_only 0.1105
_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 SER 0.000 0.000 . 0 "[ . 1]"
1 3 CYS 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 0.025 0.025 2 0 "[ . 1]"
1 5 ILE 4.990 0.259 10 0 "[ . 1]"
1 6 PRO 2.225 0.206 7 0 "[ . 1]"
1 7 SER 3.727 0.371 5 0 "[ . 1]"
1 8 ILE 5.726 0.371 5 0 "[ . 1]"
1 9 ALA 5.737 0.430 9 0 "[ . 1]"
1 10 THR 6.443 0.430 9 0 "[ . 1]"
1 11 GLY 1.163 0.143 5 0 "[ . 1]"
1 12 MET 0.943 0.083 4 0 "[ . 1]"
1 13 VAL 1.979 0.119 3 0 "[ . 1]"
1 14 GLY 0.507 0.035 3 0 "[ . 1]"
1 15 ALA 2.191 0.083 4 0 "[ . 1]"
1 16 LEU 7.892 0.805 5 10 [-***+*****]
1 17 LEU 1.950 0.119 3 0 "[ . 1]"
1 18 LEU 1.723 0.098 5 0 "[ . 1]"
1 19 LEU 8.194 0.805 5 10 [-***+*****]
1 20 LEU 1.019 0.092 10 0 "[ . 1]"
1 21 VAL 1.080 0.092 10 0 "[ . 1]"
1 22 VAL 6.186 0.623 9 10 [**-*****+*]
1 23 ALA 1.020 0.066 4 0 "[ . 1]"
1 24 LEU 4.637 0.433 5 0 "[ . 1]"
1 25 GLY 9.591 0.623 9 10 [**-*****+*]
1 26 ILE 1.251 0.064 8 0 "[ . 1]"
1 27 GLY 3.677 0.123 4 0 "[ . 1]"
1 28 LEU 1.236 0.123 4 0 "[ . 1]"
1 29 PHE 0.830 0.146 8 0 "[ . 1]"
1 30 MET 2.935 0.150 6 0 "[ . 1]"
1 31 ARG 0.944 0.150 6 0 "[ . 1]"
1 32 ARG 3.089 0.215 6 0 "[ . 1]"
1 33 ARG 8.350 0.411 2 0 "[ . 1]"
1 34 HIS 2.995 0.185 2 0 "[ . 1]"
1 35 ILE 7.101 0.411 2 0 "[ . 1]"
1 36 VAL 2.407 0.182 7 0 "[ . 1]"
1 37 ARG 0.299 0.047 8 0 "[ . 1]"
1 38 LYS 0.862 0.085 6 0 "[ . 1]"
1 39 ARG 4.674 0.383 7 0 "[ . 1]"
1 40 THR 7.407 0.383 7 0 "[ . 1]"
1 41 LEU 0.537 0.115 9 0 "[ . 1]"
1 42 ARG 0.000 0.000 . 0 "[ . 1]"
1 43 ARG 0.000 0.000 . 0 "[ . 1]"
1 44 LEU 0.029 0.013 2 0 "[ . 1]"
1 45 LEU 0.000 0.000 . 0 "[ . 1]"
1 46 GLN 0.000 0.000 . 0 "[ . 1]"
1 47 GLU 1.585 0.161 9 0 "[ . 1]"
1 48 ARG 0.008 0.008 9 0 "[ . 1]"
1 49 GLU 0.901 0.208 9 0 "[ . 1]"
1 50 LEU 0.034 0.010 9 0 "[ . 1]"
1 51 VAL 0.000 0.000 7 0 "[ . 1]"
1 52 GLU 0.000 0.000 7 0 "[ . 1]"
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 SER HA 1 3 CYS H . . 3.490 2.416 2.154 2.897 . 0 0 "[ . 1]" 1
2 1 3 CYS H 1 3 CYS QB . . 3.810 2.562 2.282 2.996 . 0 0 "[ . 1]" 1
3 1 3 CYS QB 1 4 LYS H . . 4.790 2.847 2.144 3.577 . 0 0 "[ . 1]" 1
4 1 4 LYS H 1 4 LYS HB3 . . 3.920 3.517 2.997 3.945 0.025 2 0 "[ . 1]" 1
5 1 4 LYS H 1 4 LYS QG . . 4.660 2.990 2.029 4.198 . 0 0 "[ . 1]" 1
6 1 4 LYS H 1 5 ILE H . . 4.190 3.849 2.768 4.189 . 0 0 "[ . 1]" 1
7 1 4 LYS HA 1 5 ILE H . . 3.160 2.278 2.143 2.910 . 0 0 "[ . 1]" 1
8 1 4 LYS HB2 1 5 ILE H . . 4.520 3.846 2.915 4.520 . 0 0 "[ . 1]" 1
9 1 4 LYS HB3 1 5 ILE H . . 4.760 4.164 3.693 4.529 . 0 0 "[ . 1]" 1
10 1 5 ILE H 1 5 ILE HB . . 3.480 2.552 2.393 2.673 . 0 0 "[ . 1]" 1
11 1 5 ILE H 1 5 ILE MD . . 4.910 2.884 1.991 4.284 . 0 0 "[ . 1]" 1
12 1 5 ILE H 1 5 ILE HG12 . . 3.970 3.077 1.984 3.943 . 0 0 "[ . 1]" 1
13 1 5 ILE H 1 5 ILE HG13 . . 4.320 3.414 2.971 4.042 . 0 0 "[ . 1]" 1
14 1 5 ILE H 1 5 ILE MG . . 4.480 3.787 3.733 3.857 . 0 0 "[ . 1]" 1
15 1 5 ILE HA 1 5 ILE MD . . 3.430 2.681 1.954 3.689 0.259 10 0 "[ . 1]" 1
16 1 5 ILE HA 1 5 ILE MG . . 2.890 2.411 2.388 2.454 . 0 0 "[ . 1]" 1
17 1 5 ILE HA 1 6 PRO HD2 . . 2.940 2.118 2.076 2.127 . 0 0 "[ . 1]" 1
18 1 5 ILE HA 1 6 PRO HD3 . . 3.030 2.257 2.254 2.266 . 0 0 "[ . 1]" 1
19 1 5 ILE HB 1 5 ILE MD . . 3.030 2.709 2.088 3.216 0.186 8 0 "[ . 1]" 1
20 1 5 ILE HB 1 6 PRO HD2 . . 4.010 4.030 3.988 4.202 0.192 7 0 "[ . 1]" 1
21 1 5 ILE HG12 1 5 ILE MG . . 3.010 2.720 2.062 3.202 0.192 8 0 "[ . 1]" 1
22 1 5 ILE MG 1 6 PRO HD2 . . 3.250 1.878 1.872 1.881 . 0 0 "[ . 1]" 1
23 1 5 ILE MG 1 6 PRO HD3 . . 3.090 3.258 3.239 3.296 0.206 7 0 "[ . 1]" 1
24 1 5 ILE MG 1 9 ALA MB . . 3.040 2.940 1.910 3.067 0.027 9 0 "[ . 1]" 1
25 1 5 ILE MG 1 10 THR MG . . 2.740 2.811 2.659 2.882 0.142 7 0 "[ . 1]" 1
26 1 6 PRO HA 1 7 SER H . . 3.100 2.649 2.572 2.693 . 0 0 "[ . 1]" 1
27 1 6 PRO HB2 1 9 ALA MB . . 3.580 3.457 3.367 3.704 0.124 7 0 "[ . 1]" 1
28 1 6 PRO HB3 1 7 SER H . . 3.970 3.201 3.167 3.265 . 0 0 "[ . 1]" 1
29 1 6 PRO QG 1 7 SER H . . 3.830 3.734 3.654 3.870 0.040 9 0 "[ . 1]" 1
30 1 7 SER H 1 7 SER QB . . 3.470 2.667 2.275 3.058 . 0 0 "[ . 1]" 1
31 1 7 SER HA 1 8 ILE H . . 3.140 3.506 3.487 3.511 0.371 5 0 "[ . 1]" 1
32 1 7 SER QB 1 8 ILE H . . 3.590 3.097 2.702 3.454 . 0 0 "[ . 1]" 1
33 1 8 ILE H 1 8 ILE HB . . 3.090 2.538 2.512 2.570 . 0 0 "[ . 1]" 1
34 1 8 ILE H 1 8 ILE HG12 . . 3.760 3.456 2.171 3.810 0.050 3 0 "[ . 1]" 1
35 1 8 ILE H 1 8 ILE HG13 . . 3.650 2.416 2.118 3.655 0.005 6 0 "[ . 1]" 1
36 1 8 ILE H 1 9 ALA H . . 3.270 2.592 2.531 2.702 . 0 0 "[ . 1]" 1
37 1 8 ILE HA 1 8 ILE HG13 . . 3.680 2.835 2.337 3.704 0.024 6 0 "[ . 1]" 1
38 1 8 ILE HA 1 8 ILE MG . . 2.880 2.343 2.304 2.375 . 0 0 "[ . 1]" 1
39 1 8 ILE HA 1 9 ALA H . . 3.380 3.383 3.352 3.429 0.049 9 0 "[ . 1]" 1
40 1 8 ILE HB 1 8 ILE MD . . 2.980 2.302 2.037 3.216 0.236 6 0 "[ . 1]" 1
41 1 8 ILE HB 1 9 ALA H . . 3.830 3.252 3.112 3.340 . 0 0 "[ . 1]" 1
42 1 8 ILE MG 1 9 ALA H . . 3.720 3.881 3.780 3.972 0.252 3 0 "[ . 1]" 1
43 1 9 ALA H 1 9 ALA MB . . 3.070 2.329 2.164 2.389 . 0 0 "[ . 1]" 1
44 1 9 ALA H 1 10 THR H . . 3.570 2.161 2.109 2.330 . 0 0 "[ . 1]" 1
45 1 9 ALA HA 1 10 THR H . . 3.050 3.377 3.324 3.480 0.430 9 0 "[ . 1]" 1
46 1 9 ALA MB 1 10 THR H . . 3.410 3.098 2.903 3.195 . 0 0 "[ . 1]" 1
47 1 9 ALA MB 1 10 THR MG . . 3.570 3.580 3.418 3.675 0.105 7 0 "[ . 1]" 1
48 1 9 ALA MB 1 13 VAL MG2 . . 3.990 3.160 3.103 3.217 . 0 0 "[ . 1]" 1
49 1 10 THR H 1 10 THR MG . . 3.710 2.125 2.032 2.331 . 0 0 "[ . 1]" 1
50 1 10 THR H 1 11 GLY H . . 3.430 2.821 2.801 2.835 . 0 0 "[ . 1]" 1
51 1 10 THR HA 1 10 THR MG . . 3.010 2.414 2.322 2.434 . 0 0 "[ . 1]" 1
52 1 10 THR HA 1 13 VAL MG2 . . 3.710 2.393 2.363 2.510 . 0 0 "[ . 1]" 1
53 1 10 THR HA 1 14 GLY H . . 4.190 4.106 4.084 4.123 . 0 0 "[ . 1]" 1
54 1 10 THR HB 1 11 GLY H . . 3.280 3.396 3.374 3.423 0.143 5 0 "[ . 1]" 1
55 1 10 THR MG 1 11 GLY H . . 4.020 3.737 3.707 3.758 . 0 0 "[ . 1]" 1
56 1 10 THR MG 1 13 VAL MG2 . . 3.810 3.895 3.883 3.913 0.103 1 0 "[ . 1]" 1
57 1 11 GLY H 1 12 MET H . . 3.040 2.901 2.886 2.921 . 0 0 "[ . 1]" 1
58 1 11 GLY QA 1 12 MET H . . 3.450 2.696 2.684 2.706 . 0 0 "[ . 1]" 1
59 1 11 GLY QA 1 14 GLY H . . 3.900 3.765 3.741 3.793 . 0 0 "[ . 1]" 1
60 1 12 MET H 1 12 MET HB2 . . 3.040 2.349 2.240 2.634 . 0 0 "[ . 1]" 1
61 1 12 MET H 1 12 MET HG2 . . 3.750 2.551 2.031 2.830 . 0 0 "[ . 1]" 1
62 1 12 MET H 1 12 MET HG3 . . 3.740 3.615 3.544 3.724 . 0 0 "[ . 1]" 1
63 1 12 MET H 1 13 VAL H . . 3.120 2.734 2.724 2.754 . 0 0 "[ . 1]" 1
64 1 12 MET H 1 15 ALA MB . . 4.780 4.794 4.781 4.808 0.028 5 0 "[ . 1]" 1
65 1 12 MET HA 1 12 MET HG2 . . 3.980 2.734 2.434 3.299 . 0 0 "[ . 1]" 1
66 1 12 MET HA 1 12 MET HG3 . . 3.770 3.690 3.638 3.760 . 0 0 "[ . 1]" 1
67 1 12 MET HA 1 15 ALA H . . 3.630 3.699 3.668 3.713 0.083 4 0 "[ . 1]" 1
68 1 12 MET HA 1 15 ALA MB . . 2.900 2.782 2.756 2.800 . 0 0 "[ . 1]" 1
69 1 12 MET HA 1 16 LEU H . . 4.410 4.053 4.038 4.072 . 0 0 "[ . 1]" 1
70 1 12 MET HB3 1 13 VAL H . . 3.650 3.357 3.175 3.638 . 0 0 "[ . 1]" 1
71 1 12 MET ME 1 15 ALA MB . . 3.050 2.985 2.884 3.108 0.058 5 0 "[ . 1]" 1
72 1 13 VAL H 1 13 VAL HB . . 2.760 2.667 2.664 2.672 . 0 0 "[ . 1]" 1
73 1 13 VAL H 1 13 VAL MG1 . . 3.930 3.759 3.758 3.759 . 0 0 "[ . 1]" 1
74 1 13 VAL H 1 13 VAL MG2 . . 2.930 2.066 2.050 2.074 . 0 0 "[ . 1]" 1
75 1 13 VAL H 1 14 GLY H . . 3.110 2.936 2.919 2.966 . 0 0 "[ . 1]" 1
76 1 13 VAL HA 1 13 VAL MG1 . . 2.810 2.374 2.352 2.390 . 0 0 "[ . 1]" 1
77 1 13 VAL HA 1 13 VAL MG2 . . 2.730 2.402 2.396 2.405 . 0 0 "[ . 1]" 1
78 1 13 VAL HA 1 16 LEU H . . 3.660 3.392 3.372 3.421 . 0 0 "[ . 1]" 1
79 1 13 VAL HA 1 16 LEU HB2 . . 3.520 2.340 2.317 2.421 . 0 0 "[ . 1]" 1
80 1 13 VAL HA 1 16 LEU MD1 . . 3.430 2.361 2.188 2.570 . 0 0 "[ . 1]" 1
81 1 13 VAL HA 1 17 LEU MD2 . . 3.560 3.658 3.647 3.679 0.119 3 0 "[ . 1]" 1
82 1 13 VAL HB 1 14 GLY H . . 3.100 2.200 2.194 2.212 . 0 0 "[ . 1]" 1
83 1 13 VAL MG1 1 14 GLY H . . 3.540 3.279 3.229 3.316 . 0 0 "[ . 1]" 1
84 1 13 VAL MG1 1 17 LEU HG . . 2.700 2.695 2.681 2.710 0.010 1 0 "[ . 1]" 1
85 1 13 VAL MG2 1 14 GLY H . . 3.600 3.613 3.607 3.627 0.027 5 0 "[ . 1]" 1
86 1 14 GLY H 1 14 GLY QA . . 2.710 2.190 2.189 2.190 . 0 0 "[ . 1]" 1
87 1 14 GLY H 1 15 ALA H . . 3.040 2.893 2.888 2.902 . 0 0 "[ . 1]" 1
88 1 14 GLY QA 1 15 ALA H . . 3.290 2.686 2.675 2.691 . 0 0 "[ . 1]" 1
89 1 14 GLY QA 1 15 ALA MB . . 4.070 4.103 4.101 4.105 0.035 3 0 "[ . 1]" 1
90 1 14 GLY QA 1 17 LEU H . . 4.100 3.757 3.733 3.768 . 0 0 "[ . 1]" 1
91 1 14 GLY QA 1 17 LEU HB2 . . 3.840 3.744 3.693 3.772 . 0 0 "[ . 1]" 1
92 1 14 GLY QA 1 17 LEU MD1 . . 3.350 3.355 3.350 3.363 0.013 3 0 "[ . 1]" 1
93 1 14 GLY QA 1 18 LEU H . . 4.380 4.011 3.947 4.031 . 0 0 "[ . 1]" 1
94 1 15 ALA H 1 15 ALA MB . . 2.620 2.189 2.167 2.231 . 0 0 "[ . 1]" 1
95 1 15 ALA H 1 16 LEU H . . 3.010 2.530 2.512 2.554 . 0 0 "[ . 1]" 1
96 1 15 ALA HA 1 18 LEU HB2 . . 2.840 2.909 2.900 2.919 0.079 5 0 "[ . 1]" 1
97 1 15 ALA MB 1 16 LEU H . . 3.070 2.718 2.658 2.736 . 0 0 "[ . 1]" 1
98 1 15 ALA MB 1 19 LEU QD . . 2.830 2.835 2.829 2.842 0.012 2 0 "[ . 1]" 1
99 1 15 ALA MB 1 19 LEU HG . . 3.140 3.158 3.149 3.166 0.026 2 0 "[ . 1]" 1
100 1 16 LEU H 1 16 LEU HB2 . . 2.850 2.188 2.182 2.236 . 0 0 "[ . 1]" 1
101 1 16 LEU H 1 17 LEU H . . 3.130 2.792 2.784 2.808 . 0 0 "[ . 1]" 1
102 1 16 LEU HA 1 19 LEU H . . 3.340 4.129 4.114 4.145 0.805 5 10 [-***+*****] 1
103 1 17 LEU H 1 17 LEU HB2 . . 2.840 2.767 2.764 2.771 . 0 0 "[ . 1]" 1
104 1 17 LEU H 1 18 LEU H . . 3.130 2.668 2.660 2.678 . 0 0 "[ . 1]" 1
105 1 17 LEU HB2 1 18 LEU H . . 3.390 2.408 2.405 2.415 . 0 0 "[ . 1]" 1
106 1 17 LEU HB3 1 17 LEU MD2 . . 2.750 2.458 2.454 2.464 . 0 0 "[ . 1]" 1
107 1 17 LEU HB3 1 18 LEU H . . 3.660 3.750 3.745 3.758 0.098 5 0 "[ . 1]" 1
108 1 18 LEU H 1 18 LEU HB2 . . 2.900 2.146 2.146 2.146 . 0 0 "[ . 1]" 1
109 1 18 LEU HA 1 21 VAL HB . . 3.550 3.337 3.308 3.373 . 0 0 "[ . 1]" 1
110 1 18 LEU HA 1 21 VAL MG2 . . 3.040 3.045 3.031 3.055 0.015 7 0 "[ . 1]" 1
111 1 18 LEU HA 1 22 VAL H . . 3.960 3.966 3.958 3.972 0.012 10 0 "[ . 1]" 1
112 1 18 LEU HG 1 22 VAL MG2 . . 3.260 2.577 2.543 2.620 . 0 0 "[ . 1]" 1
113 1 19 LEU H 1 19 LEU HB2 . . 2.860 2.476 2.474 2.477 . 0 0 "[ . 1]" 1
114 1 19 LEU H 1 20 LEU H . . 2.930 2.797 2.779 2.806 . 0 0 "[ . 1]" 1
115 1 19 LEU HA 1 22 VAL H . . 3.620 3.539 3.518 3.550 . 0 0 "[ . 1]" 1
116 1 19 LEU HA 1 22 VAL HB . . 3.480 2.484 2.449 2.500 . 0 0 "[ . 1]" 1
117 1 19 LEU HA 1 22 VAL MG2 . . 3.310 2.735 2.676 2.769 . 0 0 "[ . 1]" 1
118 1 19 LEU QD 1 22 VAL HB . . 3.400 3.407 3.400 3.417 0.017 1 0 "[ . 1]" 1
119 1 20 LEU H 1 20 LEU HB2 . . 2.890 2.198 2.190 2.200 . 0 0 "[ . 1]" 1
120 1 20 LEU HA 1 21 VAL H . . 3.470 3.561 3.560 3.562 0.092 10 0 "[ . 1]" 1
121 1 20 LEU HA 1 23 ALA MB . . 3.520 3.209 3.181 3.252 . 0 0 "[ . 1]" 1
122 1 20 LEU HB2 1 21 VAL MG2 . . 3.580 3.362 3.347 3.374 . 0 0 "[ . 1]" 1
123 1 20 LEU HB3 1 21 VAL H . . 3.040 3.051 3.047 3.058 0.018 3 0 "[ . 1]" 1
124 1 20 LEU HB3 1 21 VAL MG2 . . 3.720 3.346 3.328 3.357 . 0 0 "[ . 1]" 1
125 1 21 VAL H 1 21 VAL MG2 . . 2.790 2.151 2.138 2.159 . 0 0 "[ . 1]" 1
126 1 21 VAL H 1 22 VAL H . . 2.930 2.681 2.658 2.688 . 0 0 "[ . 1]" 1
127 1 21 VAL HA 1 21 VAL MG1 . . 2.870 2.310 2.198 2.379 . 0 0 "[ . 1]" 1
128 1 21 VAL HA 1 21 VAL MG2 . . 2.710 2.406 2.400 2.414 . 0 0 "[ . 1]" 1
129 1 21 VAL HA 1 24 LEU H . . 3.630 3.500 3.487 3.513 . 0 0 "[ . 1]" 1
130 1 21 VAL HA 1 24 LEU HB2 . . 3.400 2.243 2.218 2.270 . 0 0 "[ . 1]" 1
131 1 21 VAL HA 1 24 LEU MD1 . . 3.190 2.416 2.163 2.642 . 0 0 "[ . 1]" 1
132 1 21 VAL HB 1 22 VAL H . . 3.240 2.444 2.427 2.462 . 0 0 "[ . 1]" 1
133 1 21 VAL MG1 1 25 GLY HA3 . . 4.630 4.213 4.142 4.300 . 0 0 "[ . 1]" 1
134 1 22 VAL H 1 22 VAL HB . . 2.990 2.578 2.573 2.583 . 0 0 "[ . 1]" 1
135 1 22 VAL H 1 22 VAL MG2 . . 2.870 2.138 2.088 2.194 . 0 0 "[ . 1]" 1
136 1 22 VAL H 1 23 ALA H . . 3.150 2.938 2.931 2.943 . 0 0 "[ . 1]" 1
137 1 22 VAL HA 1 22 VAL MG1 . . 3.020 2.342 2.336 2.350 . 0 0 "[ . 1]" 1
138 1 22 VAL HA 1 22 VAL MG2 . . 2.720 2.365 2.333 2.394 . 0 0 "[ . 1]" 1
139 1 22 VAL HA 1 25 GLY H . . 3.370 3.956 3.935 3.993 0.623 9 10 [**-*****+*] 1
140 1 22 VAL HA 1 26 ILE H . . 4.130 4.144 4.137 4.153 0.023 8 0 "[ . 1]" 1
141 1 22 VAL HA 1 26 ILE MD . . 3.850 3.809 3.755 3.851 0.001 10 0 "[ . 1]" 1
142 1 22 VAL HB 1 23 ALA H . . 3.290 2.250 2.246 2.255 . 0 0 "[ . 1]" 1
143 1 22 VAL MG1 1 23 ALA H . . 3.390 3.096 3.092 3.109 . 0 0 "[ . 1]" 1
144 1 22 VAL MG1 1 23 ALA HA . . 3.290 3.288 3.274 3.296 0.006 10 0 "[ . 1]" 1
145 1 22 VAL MG1 1 26 ILE HG13 . . 3.230 3.227 3.206 3.254 0.024 3 0 "[ . 1]" 1
146 1 23 ALA H 1 24 LEU H . . 3.200 2.650 2.640 2.660 . 0 0 "[ . 1]" 1
147 1 23 ALA HA 1 26 ILE H . . 3.790 3.832 3.825 3.843 0.053 4 0 "[ . 1]" 1
148 1 23 ALA HA 1 26 ILE HB . . 3.530 2.917 2.889 2.959 . 0 0 "[ . 1]" 1
149 1 23 ALA HA 1 26 ILE MD . . 3.420 3.143 3.054 3.311 . 0 0 "[ . 1]" 1
150 1 23 ALA HA 1 27 GLY H . . 3.740 3.691 3.644 3.705 . 0 0 "[ . 1]" 1
151 1 23 ALA MB 1 24 LEU H . . 3.040 2.757 2.754 2.765 . 0 0 "[ . 1]" 1
152 1 23 ALA MB 1 27 GLY HA3 . . 4.630 4.688 4.681 4.696 0.066 4 0 "[ . 1]" 1
153 1 24 LEU H 1 24 LEU HB2 . . 2.960 2.168 2.167 2.170 . 0 0 "[ . 1]" 1
154 1 24 LEU H 1 25 GLY H . . 3.010 2.849 2.837 2.863 . 0 0 "[ . 1]" 1
155 1 24 LEU HA 1 27 GLY H . . 3.530 3.621 3.612 3.649 0.119 8 0 "[ . 1]" 1
156 1 24 LEU HB2 1 25 GLY H . . 3.250 2.470 2.459 2.481 . 0 0 "[ . 1]" 1
157 1 24 LEU MD1 1 25 GLY H . . 3.830 4.202 4.162 4.263 0.433 5 0 "[ . 1]" 1
158 1 25 GLY H 1 25 GLY HA3 . . 2.880 2.297 2.296 2.298 . 0 0 "[ . 1]" 1
159 1 25 GLY H 1 26 ILE H . . 3.080 2.901 2.897 2.906 . 0 0 "[ . 1]" 1
160 1 25 GLY HA2 1 28 LEU HB2 . . 3.890 3.159 3.113 3.210 . 0 0 "[ . 1]" 1
161 1 25 GLY HA2 1 28 LEU MD1 . . 3.410 3.131 2.773 3.416 0.006 4 0 "[ . 1]" 1
162 1 25 GLY HA3 1 26 ILE H . . 3.520 2.726 2.715 2.740 . 0 0 "[ . 1]" 1
163 1 26 ILE H 1 26 ILE HB . . 3.060 2.541 2.534 2.573 . 0 0 "[ . 1]" 1
164 1 26 ILE H 1 26 ILE MD . . 3.540 3.490 3.425 3.522 . 0 0 "[ . 1]" 1
165 1 26 ILE H 1 26 ILE HG12 . . 3.540 3.422 3.391 3.442 . 0 0 "[ . 1]" 1
166 1 26 ILE H 1 26 ILE HG13 . . 3.020 2.087 2.024 2.102 . 0 0 "[ . 1]" 1
167 1 26 ILE HA 1 26 ILE HG13 . . 3.650 2.967 2.953 2.985 . 0 0 "[ . 1]" 1
168 1 26 ILE HA 1 26 ILE MG . . 2.870 2.331 2.297 2.389 . 0 0 "[ . 1]" 1
169 1 26 ILE HA 1 29 PHE H . . 3.520 3.540 3.442 3.561 0.041 9 0 "[ . 1]" 1
170 1 26 ILE HA 1 29 PHE HB2 . . 3.930 3.216 3.172 3.236 . 0 0 "[ . 1]" 1
171 1 26 ILE HA 1 29 PHE HB3 . . 3.540 2.900 2.804 2.950 . 0 0 "[ . 1]" 1
172 1 26 ILE HA 1 30 MET ME . . 3.620 3.655 3.639 3.684 0.064 8 0 "[ . 1]" 1
173 1 26 ILE HB 1 26 ILE MD . . 3.200 2.385 2.279 2.439 . 0 0 "[ . 1]" 1
174 1 26 ILE HB 1 27 GLY H . . 3.270 2.590 2.489 2.611 . 0 0 "[ . 1]" 1
175 1 26 ILE MG 1 27 GLY H . . 3.510 3.505 3.449 3.515 0.005 6 0 "[ . 1]" 1
176 1 26 ILE MG 1 30 MET H . . 3.710 3.649 3.593 3.717 0.007 3 0 "[ . 1]" 1
177 1 26 ILE MG 1 30 MET HG2 . . 3.280 2.436 2.365 2.638 . 0 0 "[ . 1]" 1
178 1 26 ILE MG 1 30 MET HG3 . . 3.320 2.245 2.093 2.433 . 0 0 "[ . 1]" 1
179 1 27 GLY H 1 27 GLY HA2 . . 2.870 2.813 2.797 2.817 . 0 0 "[ . 1]" 1
180 1 27 GLY H 1 27 GLY HA3 . . 2.930 2.295 2.294 2.296 . 0 0 "[ . 1]" 1
181 1 27 GLY HA2 1 28 LEU H . . 3.440 3.560 3.551 3.563 0.123 4 0 "[ . 1]" 1
182 1 27 GLY HA2 1 30 MET H . . 3.490 3.587 3.568 3.598 0.108 10 0 "[ . 1]" 1
183 1 27 GLY HA2 1 30 MET HB2 . . 4.640 3.064 3.042 3.091 . 0 0 "[ . 1]" 1
184 1 27 GLY HA3 1 28 LEU H . . 3.560 2.713 2.694 2.765 . 0 0 "[ . 1]" 1
185 1 28 LEU H 1 28 LEU HB2 . . 2.960 2.358 2.235 2.503 . 0 0 "[ . 1]" 1
186 1 28 LEU H 1 28 LEU HG . . 3.150 2.528 2.227 2.827 . 0 0 "[ . 1]" 1
187 1 28 LEU H 1 29 PHE H . . 3.080 2.600 2.533 2.613 . 0 0 "[ . 1]" 1
188 1 28 LEU HB2 1 29 PHE H . . 3.380 2.885 2.834 2.957 . 0 0 "[ . 1]" 1
189 1 28 LEU MD2 1 31 ARG QD . . 3.400 2.989 2.442 3.417 0.017 9 0 "[ . 1]" 1
190 1 29 PHE H 1 29 PHE HB2 . . 3.010 2.349 2.328 2.390 . 0 0 "[ . 1]" 1
191 1 29 PHE H 1 29 PHE HB3 . . 3.020 2.780 2.733 2.805 . 0 0 "[ . 1]" 1
192 1 29 PHE H 1 30 MET H . . 3.010 2.553 2.511 2.565 . 0 0 "[ . 1]" 1
193 1 29 PHE HA 1 30 MET H . . 3.560 3.549 3.536 3.552 . 0 0 "[ . 1]" 1
194 1 29 PHE HB2 1 30 MET H . . 3.550 3.596 3.567 3.696 0.146 8 0 "[ . 1]" 1
195 1 29 PHE HB3 1 30 MET H . . 3.280 2.502 2.479 2.608 . 0 0 "[ . 1]" 1
196 1 29 PHE QD 1 30 MET HA . . 4.630 4.062 3.905 4.231 . 0 0 "[ . 1]" 1
197 1 29 PHE QE 1 30 MET ME . . 3.860 3.869 3.863 3.880 0.020 8 0 "[ . 1]" 1
198 1 30 MET H 1 30 MET HB2 . . 3.200 2.543 2.521 2.550 . 0 0 "[ . 1]" 1
199 1 30 MET H 1 30 MET HG2 . . 3.220 2.160 2.149 2.187 . 0 0 "[ . 1]" 1
200 1 30 MET H 1 30 MET HG3 . . 3.280 3.297 3.286 3.311 0.031 8 0 "[ . 1]" 1
201 1 30 MET H 1 31 ARG H . . 3.090 2.534 2.482 2.580 . 0 0 "[ . 1]" 1
202 1 30 MET HA 1 30 MET HG3 . . 3.910 3.826 3.811 3.831 . 0 0 "[ . 1]" 1
203 1 30 MET HA 1 31 ARG H . . 3.290 3.374 3.347 3.440 0.150 6 0 "[ . 1]" 1
204 1 30 MET HA 1 32 ARG H . . 3.740 3.459 3.326 3.785 0.045 3 0 "[ . 1]" 1
205 1 31 ARG H 1 31 ARG HB2 . . 2.950 2.209 2.174 2.385 . 0 0 "[ . 1]" 1
206 1 31 ARG HB2 1 32 ARG H . . 3.490 3.385 2.924 3.507 0.017 5 0 "[ . 1]" 1
207 1 32 ARG H 1 32 ARG HB2 . . 3.160 2.634 2.566 2.712 . 0 0 "[ . 1]" 1
208 1 32 ARG H 1 32 ARG QG . . 3.400 2.174 1.920 2.652 . 0 0 "[ . 1]" 1
209 1 32 ARG H 1 33 ARG H . . 3.260 2.418 2.009 2.834 . 0 0 "[ . 1]" 1
210 1 32 ARG HB2 1 33 ARG H . . 4.130 2.617 2.583 2.687 . 0 0 "[ . 1]" 1
211 1 32 ARG HB3 1 33 ARG H . . 3.630 3.806 3.773 3.836 0.206 8 0 "[ . 1]" 1
212 1 32 ARG QG 1 33 ARG H . . 3.710 3.831 3.803 3.925 0.215 6 0 "[ . 1]" 1
213 1 33 ARG H 1 33 ARG HB2 . . 3.280 2.219 2.175 2.293 . 0 0 "[ . 1]" 1
214 1 33 ARG H 1 33 ARG HB3 . . 3.480 3.494 3.482 3.516 0.036 6 0 "[ . 1]" 1
215 1 33 ARG H 1 33 ARG QG . . 3.400 3.102 2.815 3.369 . 0 0 "[ . 1]" 1
216 1 33 ARG H 1 34 HIS H . . 3.230 2.316 2.084 2.639 . 0 0 "[ . 1]" 1
217 1 33 ARG H 1 35 ILE H . . 3.500 3.854 3.743 3.911 0.411 2 0 "[ . 1]" 1
218 1 33 ARG HA 1 34 HIS H . . 3.320 3.490 3.461 3.505 0.185 2 0 "[ . 1]" 1
219 1 34 HIS H 1 34 HIS HB3 . . 3.420 3.494 3.482 3.522 0.102 6 0 "[ . 1]" 1
220 1 34 HIS H 1 35 ILE H . . 3.280 2.586 2.432 2.684 . 0 0 "[ . 1]" 1
221 1 34 HIS HA 1 35 ILE H . . 3.430 3.395 3.380 3.447 0.017 6 0 "[ . 1]" 1
222 1 34 HIS HB3 1 35 ILE H . . 3.750 3.799 3.695 3.825 0.075 8 0 "[ . 1]" 1
223 1 35 ILE H 1 35 ILE HB . . 3.230 2.575 2.491 2.625 . 0 0 "[ . 1]" 1
224 1 35 ILE H 1 35 ILE HG12 . . 3.540 2.102 2.028 2.433 . 0 0 "[ . 1]" 1
225 1 35 ILE H 1 35 ILE HG13 . . 3.590 3.601 3.574 3.734 0.144 6 0 "[ . 1]" 1
226 1 35 ILE HA 1 35 ILE MD . . 3.240 1.956 1.944 1.994 . 0 0 "[ . 1]" 1
227 1 35 ILE HA 1 35 ILE HG12 . . 3.850 3.074 2.930 3.149 . 0 0 "[ . 1]" 1
228 1 35 ILE HA 1 35 ILE HG13 . . 3.890 3.699 3.682 3.738 . 0 0 "[ . 1]" 1
229 1 35 ILE HA 1 36 VAL H . . 3.310 3.473 3.443 3.492 0.182 7 0 "[ . 1]" 1
230 1 35 ILE HB 1 36 VAL H . . 3.640 2.946 2.862 3.068 . 0 0 "[ . 1]" 1
231 1 35 ILE HB 1 36 VAL MG2 . . 3.240 3.307 3.265 3.372 0.132 6 0 "[ . 1]" 1
232 1 35 ILE MD 1 38 LYS QE . . 4.010 4.058 4.032 4.095 0.085 6 0 "[ . 1]" 1
233 1 35 ILE MG 1 36 VAL H . . 3.770 3.685 3.619 3.799 0.029 2 0 "[ . 1]" 1
234 1 36 VAL H 1 36 VAL MG2 . . 3.190 2.054 1.892 2.095 . 0 0 "[ . 1]" 1
235 1 36 VAL HA 1 36 VAL MG2 . . 2.970 2.452 2.440 2.498 . 0 0 "[ . 1]" 1
236 1 36 VAL HA 1 37 ARG H . . 2.650 2.341 2.332 2.351 . 0 0 "[ . 1]" 1
237 1 36 VAL HB 1 37 ARG H . . 3.540 3.541 3.506 3.560 0.020 5 0 "[ . 1]" 1
238 1 36 VAL MG1 1 37 ARG H . . 3.070 1.972 1.944 2.005 . 0 0 "[ . 1]" 1
239 1 37 ARG H 1 37 ARG HB2 . . 3.090 2.562 2.351 2.652 . 0 0 "[ . 1]" 1
240 1 37 ARG H 1 37 ARG HB3 . . 3.960 3.592 3.570 3.603 . 0 0 "[ . 1]" 1
241 1 37 ARG HA 1 38 LYS H . . 2.610 2.159 2.143 2.167 . 0 0 "[ . 1]" 1
242 1 37 ARG HB3 1 38 LYS H . . 3.720 3.724 3.615 3.767 0.047 8 0 "[ . 1]" 1
243 1 38 LYS H 1 38 LYS QB . . 2.550 2.435 2.227 2.619 0.069 7 0 "[ . 1]" 1
244 1 38 LYS HA 1 39 ARG H . . 3.520 3.441 3.415 3.467 . 0 0 "[ . 1]" 1
245 1 39 ARG H 1 39 ARG HB2 . . 2.850 2.198 2.189 2.208 . 0 0 "[ . 1]" 1
246 1 39 ARG HA 1 40 THR H . . 3.130 3.507 3.502 3.513 0.383 7 0 "[ . 1]" 1
247 1 39 ARG HA 1 42 ARG H . . 3.820 3.288 3.123 3.439 . 0 0 "[ . 1]" 1
248 1 39 ARG HB3 1 40 THR H . . 3.340 3.431 3.401 3.450 0.110 3 0 "[ . 1]" 1
249 1 40 THR H 1 40 THR HB . . 3.100 2.707 2.442 2.939 . 0 0 "[ . 1]" 1
250 1 40 THR H 1 40 THR MG . . 3.430 2.980 2.176 3.675 0.245 7 0 "[ . 1]" 1
251 1 40 THR H 1 41 LEU H . . 3.190 2.871 2.770 2.968 . 0 0 "[ . 1]" 1
252 1 40 THR HA 1 40 THR MG . . 3.000 2.686 2.171 3.195 0.195 4 0 "[ . 1]" 1
253 1 40 THR HA 1 43 ARG H . . 4.080 3.570 3.305 3.896 . 0 0 "[ . 1]" 1
254 1 40 THR HB 1 44 LEU MD1 . . 3.900 3.760 3.247 3.913 0.013 2 0 "[ . 1]" 1
255 1 40 THR MG 1 41 LEU H . . 3.500 2.769 1.913 3.615 0.115 9 0 "[ . 1]" 1
256 1 40 THR MG 1 44 LEU MD1 . . 3.000 2.541 2.232 2.933 . 0 0 "[ . 1]" 1
257 1 41 LEU H 1 42 ARG H . . 3.200 2.652 2.504 2.826 . 0 0 "[ . 1]" 1
258 1 41 LEU HA 1 44 LEU H . . 3.830 3.536 3.201 3.710 . 0 0 "[ . 1]" 1
259 1 41 LEU HA 1 45 LEU H . . 4.450 4.125 3.735 4.426 . 0 0 "[ . 1]" 1
260 1 42 ARG H 1 42 ARG QB . . 2.810 2.268 2.170 2.479 . 0 0 "[ . 1]" 1
261 1 42 ARG H 1 42 ARG QG . . 3.330 2.751 2.296 3.309 . 0 0 "[ . 1]" 1
262 1 42 ARG H 1 43 ARG H . . 3.310 2.651 2.499 2.815 . 0 0 "[ . 1]" 1
263 1 42 ARG HA 1 45 LEU H . . 3.980 3.666 3.271 3.915 . 0 0 "[ . 1]" 1
264 1 42 ARG HA 1 45 LEU MD1 . . 3.390 2.709 2.018 3.372 . 0 0 "[ . 1]" 1
265 1 42 ARG QB 1 43 ARG H . . 3.230 2.619 2.374 2.740 . 0 0 "[ . 1]" 1
266 1 43 ARG H 1 43 ARG HB2 . . 3.110 2.270 2.181 2.352 . 0 0 "[ . 1]" 1
267 1 43 ARG H 1 43 ARG QG . . 3.540 2.677 2.466 2.924 . 0 0 "[ . 1]" 1
268 1 43 ARG H 1 44 LEU H . . 3.130 2.597 2.489 2.760 . 0 0 "[ . 1]" 1
269 1 43 ARG HA 1 46 GLN QB . . 3.190 2.890 2.252 3.189 . 0 0 "[ . 1]" 1
270 1 43 ARG QD 1 46 GLN HE21 . . 3.820 3.472 2.598 3.801 . 0 0 "[ . 1]" 1
271 1 44 LEU H 1 44 LEU HB2 . . 2.950 2.341 2.196 2.518 . 0 0 "[ . 1]" 1
272 1 44 LEU H 1 45 LEU H . . 3.180 2.672 2.504 2.840 . 0 0 "[ . 1]" 1
273 1 44 LEU HA 1 47 GLU H . . 4.160 3.556 3.175 3.718 . 0 0 "[ . 1]" 1
274 1 45 LEU H 1 45 LEU HB2 . . 2.770 2.260 2.162 2.409 . 0 0 "[ . 1]" 1
275 1 45 LEU H 1 46 GLN H . . 3.160 2.675 2.593 2.835 . 0 0 "[ . 1]" 1
276 1 45 LEU HA 1 48 ARG H . . 4.160 3.249 3.085 3.660 . 0 0 "[ . 1]" 1
277 1 45 LEU HA 1 49 GLU H . . 4.840 3.894 3.344 4.216 . 0 0 "[ . 1]" 1
278 1 45 LEU HB2 1 46 GLN H . . 3.600 2.764 2.518 2.976 . 0 0 "[ . 1]" 1
279 1 45 LEU HB3 1 46 GLN H . . 3.890 3.424 3.051 3.593 . 0 0 "[ . 1]" 1
280 1 46 GLN H 1 46 GLN QB . . 3.100 2.274 2.180 2.450 . 0 0 "[ . 1]" 1
281 1 46 GLN H 1 46 GLN HG2 . . 4.090 3.534 2.211 4.086 . 0 0 "[ . 1]" 1
282 1 46 GLN H 1 46 GLN HG3 . . 3.960 2.926 2.449 3.742 . 0 0 "[ . 1]" 1
283 1 46 GLN H 1 47 GLU H . . 3.330 2.714 2.380 2.828 . 0 0 "[ . 1]" 1
284 1 47 GLU H 1 47 GLU HB2 . . 3.190 2.180 2.178 2.193 . 0 0 "[ . 1]" 1
285 1 47 GLU H 1 47 GLU HB3 . . 3.320 3.479 3.478 3.481 0.161 9 0 "[ . 1]" 1
286 1 47 GLU H 1 47 GLU QG . . 3.670 3.076 2.988 3.589 . 0 0 "[ . 1]" 1
287 1 47 GLU H 1 48 ARG H . . 3.440 2.445 2.324 2.506 . 0 0 "[ . 1]" 1
288 1 47 GLU HB2 1 48 ARG H . . 4.010 2.902 2.754 3.101 . 0 0 "[ . 1]" 1
289 1 47 GLU HB3 1 48 ARG H . . 4.010 3.361 3.193 3.573 . 0 0 "[ . 1]" 1
290 1 48 ARG H 1 48 ARG HB2 . . 3.360 2.324 2.208 2.479 . 0 0 "[ . 1]" 1
291 1 48 ARG H 1 48 ARG HB3 . . 3.600 3.555 3.508 3.592 . 0 0 "[ . 1]" 1
292 1 48 ARG H 1 48 ARG QG . . 3.590 2.556 2.242 2.785 . 0 0 "[ . 1]" 1
293 1 48 ARG H 1 49 GLU H . . 3.400 2.673 2.466 2.862 . 0 0 "[ . 1]" 1
294 1 48 ARG HB2 1 49 GLU H . . 4.500 2.730 2.319 3.151 . 0 0 "[ . 1]" 1
295 1 48 ARG QG 1 49 GLU H . . 4.280 4.216 4.013 4.288 0.008 9 0 "[ . 1]" 1
296 1 49 GLU H 1 49 GLU HB2 . . 3.850 2.879 2.173 3.777 . 0 0 "[ . 1]" 1
297 1 49 GLU H 1 49 GLU HB3 . . 3.630 3.421 2.289 3.838 0.208 9 0 "[ . 1]" 1
298 1 49 GLU H 1 49 GLU QG . . 3.620 2.827 2.175 3.761 0.141 3 0 "[ . 1]" 1
299 1 49 GLU HA 1 50 LEU H . . 3.450 2.622 2.139 3.458 0.008 6 0 "[ . 1]" 1
300 1 49 GLU HB2 1 50 LEU H . . 4.530 4.070 3.151 4.529 . 0 0 "[ . 1]" 1
301 1 49 GLU HB3 1 50 LEU H . . 4.480 3.757 2.069 4.490 0.010 9 0 "[ . 1]" 1
302 1 50 LEU H 1 50 LEU HB2 . . 3.340 2.423 2.178 2.710 . 0 0 "[ . 1]" 1
303 1 50 LEU H 1 50 LEU HB3 . . 3.880 3.066 2.565 3.678 . 0 0 "[ . 1]" 1
304 1 50 LEU H 1 51 VAL H . . 3.530 2.412 1.920 2.922 . 0 0 "[ . 1]" 1
305 1 50 LEU HB2 1 51 VAL H . . 4.330 3.234 2.185 3.931 . 0 0 "[ . 1]" 1
306 1 50 LEU HB3 1 51 VAL H . . 4.600 2.843 1.975 3.631 . 0 0 "[ . 1]" 1
307 1 50 LEU HB3 1 51 VAL MG2 . . 3.100 2.684 2.449 3.045 . 0 0 "[ . 1]" 1
308 1 51 VAL H 1 52 GLU H . . 3.970 3.638 2.405 3.969 . 0 0 "[ . 1]" 1
309 1 51 VAL HA 1 51 VAL MG2 . . 3.160 2.344 2.295 2.374 . 0 0 "[ . 1]" 1
310 1 51 VAL HA 1 52 GLU H . . 3.550 2.449 2.153 3.550 0.000 7 0 "[ . 1]" 1
311 1 51 VAL MG1 1 52 GLU H . . 4.210 3.243 3.058 3.581 . 0 0 "[ . 1]" 1
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