NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550048 |
2llp   |
18083 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2llp
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 333
_Distance_constraint_stats_list.Viol_count 1526
_Distance_constraint_stats_list.Viol_total 3122.241
_Distance_constraint_stats_list.Viol_max 0.441
_Distance_constraint_stats_list.Viol_rms 0.0333
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0682
_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 3 GLY 2.887 0.109 16 0 "[ . 1 . 2 . 3]"
1 4 PRO 2.433 0.109 16 0 "[ . 1 . 2 . 3]"
1 5 GLN 7.397 0.165 20 0 "[ . 1 . 2 . 3]"
1 6 GLY 3.184 0.191 27 0 "[ . 1 . 2 . 3]"
1 7 ILE 5.498 0.171 26 0 "[ . 1 . 2 . 3]"
1 8 ALA 3.526 0.159 19 0 "[ . 1 . 2 . 3]"
1 9 GLY 4.590 0.161 29 0 "[ . 1 . 2 . 3]"
1 10 GLN 4.544 0.146 20 0 "[ . 1 . 2 . 3]"
1 11 ARG 2.919 0.213 27 0 "[ . 1 . 2 . 3]"
1 12 GLY 2.275 0.137 24 0 "[ . 1 . 2 . 3]"
1 13 VAL 5.885 0.218 20 0 "[ . 1 . 2 . 3]"
1 14 VAL 0.460 0.075 4 0 "[ . 1 . 2 . 3]"
1 15 GLY 8.058 0.305 12 0 "[ . 1 . 2 . 3]"
1 16 LEU 7.046 0.249 17 0 "[ . 1 . 2 . 3]"
1 17 PRO 1.240 0.128 18 0 "[ . 1 . 2 . 3]"
1 18 GLY 4.887 0.441 17 0 "[ . 1 . 2 . 3]"
2 2 PRO 2.003 0.103 22 0 "[ . 1 . 2 . 3]"
2 3 GLY 12.527 0.232 21 0 "[ . 1 . 2 . 3]"
2 4 PRO 3.979 0.177 19 0 "[ . 1 . 2 . 3]"
2 5 GLN 4.020 0.234 2 0 "[ . 1 . 2 . 3]"
2 6 GLY 2.872 0.234 2 0 "[ . 1 . 2 . 3]"
2 7 ILE 1.379 0.114 6 0 "[ . 1 . 2 . 3]"
2 8 ALA 1.240 0.203 7 0 "[ . 1 . 2 . 3]"
2 9 GLY 0.957 0.088 23 0 "[ . 1 . 2 . 3]"
2 10 GLN 1.892 0.180 7 0 "[ . 1 . 2 . 3]"
2 11 ARG 3.163 0.191 5 0 "[ . 1 . 2 . 3]"
2 12 GLY 1.819 0.151 7 0 "[ . 1 . 2 . 3]"
2 13 VAL 7.012 0.305 12 0 "[ . 1 . 2 . 3]"
2 14 VAL 1.923 0.167 26 0 "[ . 1 . 2 . 3]"
2 15 GLY 1.221 0.175 25 0 "[ . 1 . 2 . 3]"
2 16 LEU 9.232 0.441 17 0 "[ . 1 . 2 . 3]"
2 17 PRO 2.231 0.193 28 0 "[ . 1 . 2 . 3]"
3 1 PRO 5.897 0.232 21 0 "[ . 1 . 2 . 3]"
3 2 PRO 1.224 0.096 11 0 "[ . 1 . 2 . 3]"
3 3 GLY 1.081 0.131 13 0 "[ . 1 . 2 . 3]"
3 4 PRO 0.939 0.164 26 0 "[ . 1 . 2 . 3]"
3 5 GLN 14.441 0.339 4 0 "[ . 1 . 2 . 3]"
3 6 GLY 2.861 0.203 7 0 "[ . 1 . 2 . 3]"
3 7 ILE 3.661 0.130 25 0 "[ . 1 . 2 . 3]"
3 8 ALA 0.674 0.114 22 0 "[ . 1 . 2 . 3]"
3 9 GLY 3.207 0.218 20 0 "[ . 1 . 2 . 3]"
3 10 GLN 1.398 0.265 18 0 "[ . 1 . 2 . 3]"
3 11 ARG 8.047 0.265 16 0 "[ . 1 . 2 . 3]"
3 12 GLY 2.787 0.170 25 0 "[ . 1 . 2 . 3]"
3 13 VAL 3.297 0.117 12 0 "[ . 1 . 2 . 3]"
3 14 VAL 3.111 0.202 28 0 "[ . 1 . 2 . 3]"
3 15 GLY 3.004 0.249 17 0 "[ . 1 . 2 . 3]"
3 16 LEU 5.426 0.289 2 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 3 GLY H 1 4 PRO QD . . 4.290 4.318 4.059 4.399 0.109 16 0 "[ . 1 . 2 . 3]" 1
2 1 3 GLY HA3 2 2 PRO HA . . 5.300 5.303 4.975 5.403 0.103 22 0 "[ . 1 . 2 . 3]" 1
3 1 3 GLY HA3 3 2 PRO HA . . 5.300 4.614 3.782 5.396 0.096 11 0 "[ . 1 . 2 . 3]" 1
4 1 4 PRO HA 1 5 GLN H . . 3.470 2.388 2.176 2.688 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 4 PRO QB 1 5 GLN H . . 3.910 2.498 2.024 3.616 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 4 PRO HB2 3 2 PRO HB3 . . 5.300 4.131 2.536 5.304 0.004 5 0 "[ . 1 . 2 . 3]" 1
7 1 4 PRO HD2 3 2 PRO HG3 . . 5.300 5.226 4.326 5.377 0.077 21 0 "[ . 1 . 2 . 3]" 1
8 1 5 GLN H 1 5 GLN QB . . 3.300 2.532 1.934 3.093 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 5 GLN H 1 5 GLN HE21 . . 5.500 4.217 3.520 5.472 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 5 GLN H 1 5 GLN HE22 . . 5.500 4.616 3.168 5.603 0.103 16 0 "[ . 1 . 2 . 3]" 1
11 1 5 GLN H 1 5 GLN QG . . 4.640 2.808 1.954 3.969 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 5 GLN H 1 6 GLY H . . 4.640 4.507 4.054 4.652 0.012 16 0 "[ . 1 . 2 . 3]" 1
13 1 5 GLN H 2 3 GLY HA2 . . 5.010 5.089 5.020 5.175 0.165 20 0 "[ . 1 . 2 . 3]" 1
14 1 5 GLN H 2 3 GLY QA . . 4.400 4.436 4.330 4.540 0.140 20 0 "[ . 1 . 2 . 3]" 1
15 1 5 GLN H 2 3 GLY HA3 . . 5.010 4.888 4.678 5.033 0.023 16 0 "[ . 1 . 2 . 3]" 1
16 1 5 GLN H 2 4 PRO QD . . 4.850 3.870 3.239 4.791 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 5 GLN H 3 3 GLY H . . 5.430 5.124 4.597 5.446 0.016 23 0 "[ . 1 . 2 . 3]" 1
18 1 5 GLN HA 1 5 GLN HE21 . . 5.150 4.246 3.072 4.924 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 5 GLN HA 1 5 GLN QE . . 4.460 3.995 2.887 4.486 0.026 7 0 "[ . 1 . 2 . 3]" 1
20 1 5 GLN HA 1 5 GLN HE22 . . 5.150 4.962 3.485 5.264 0.114 9 0 "[ . 1 . 2 . 3]" 1
21 1 5 GLN HA 2 3 GLY H . . 5.500 5.303 4.521 5.663 0.163 21 0 "[ . 1 . 2 . 3]" 1
22 1 5 GLN HA 3 3 GLY H . . 5.220 3.470 2.968 4.154 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 5 GLN QB 1 5 GLN QE . . 3.920 2.632 1.867 3.612 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 5 GLN QE 2 7 ILE H . . 4.330 3.409 2.168 4.358 0.028 25 0 "[ . 1 . 2 . 3]" 1
25 1 5 GLN HE21 1 6 GLY H . . 5.110 3.361 2.361 4.448 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 5 GLN HE21 2 7 ILE H . . 5.110 3.825 2.406 5.153 0.043 25 0 "[ . 1 . 2 . 3]" 1
27 1 5 GLN HE22 1 6 GLY H . . 5.110 4.191 3.272 5.159 0.049 17 0 "[ . 1 . 2 . 3]" 1
28 1 5 GLN HE22 2 7 ILE H . . 5.110 4.338 2.242 5.224 0.114 6 0 "[ . 1 . 2 . 3]" 1
29 1 5 GLN QG 1 6 GLY H . . 4.570 3.380 2.091 4.285 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 5 GLN QG 2 7 ILE H . . 4.740 3.985 2.774 4.783 0.043 7 0 "[ . 1 . 2 . 3]" 1
31 1 6 GLY H 2 4 PRO QD . . 4.670 4.019 2.874 4.605 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 6 GLY H 2 4 PRO QG . . 3.890 3.875 3.213 4.067 0.177 19 0 "[ . 1 . 2 . 3]" 1
33 1 6 GLY QA 3 5 GLN H . . 4.700 4.026 2.716 4.877 0.177 20 0 "[ . 1 . 2 . 3]" 1
34 1 6 GLY HA2 3 5 GLN H . . 5.500 5.089 3.153 5.691 0.191 27 0 "[ . 1 . 2 . 3]" 1
35 1 6 GLY HA3 3 5 GLN H . . 5.500 4.260 2.811 5.399 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 7 ILE H 1 7 ILE HB . . 4.210 3.018 2.534 3.801 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 7 ILE H 1 7 ILE MD . . 4.520 3.419 1.658 4.159 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 7 ILE H 1 7 ILE HG12 . . 4.250 3.009 2.128 4.310 0.060 23 0 "[ . 1 . 2 . 3]" 1
39 1 7 ILE H 1 7 ILE HG13 . . 4.250 2.638 1.798 3.910 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 7 ILE H 1 7 ILE MG . . 4.000 3.506 2.138 4.011 0.011 30 0 "[ . 1 . 2 . 3]" 1
41 1 7 ILE H 1 8 ALA H . . 5.500 4.603 4.376 4.724 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 7 ILE H 3 5 GLN H . . 5.500 3.791 2.799 4.943 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 7 ILE H 3 5 GLN HA . . 4.700 2.940 2.633 3.756 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 7 ILE H 3 5 GLN QG . . 5.500 5.543 5.347 5.671 0.171 26 0 "[ . 1 . 2 . 3]" 1
45 1 7 ILE H 3 6 GLY H . . 5.380 3.865 3.028 4.862 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 7 ILE HA 1 8 ALA H . . 3.550 2.254 2.175 2.417 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 7 ILE HB 1 8 ALA H . . 4.190 3.679 2.623 4.193 0.003 8 0 "[ . 1 . 2 . 3]" 1
48 1 7 ILE MD 3 5 GLN H . . 5.500 3.960 2.062 5.549 0.049 19 0 "[ . 1 . 2 . 3]" 1
49 1 7 ILE MD 3 5 GLN HE21 . . 4.390 4.253 3.208 4.459 0.069 8 0 "[ . 1 . 2 . 3]" 1
50 1 7 ILE MD 3 5 GLN QE . . 3.630 3.418 2.080 3.706 0.076 20 0 "[ . 1 . 2 . 3]" 1
51 1 7 ILE MD 3 5 GLN HE22 . . 4.390 3.646 2.107 4.188 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 7 ILE QG 3 5 GLN QE . . 4.020 3.476 2.043 4.102 0.082 9 0 "[ . 1 . 2 . 3]" 1
53 1 7 ILE QG 3 6 GLY H . . 4.990 4.406 3.036 5.131 0.141 23 0 "[ . 1 . 2 . 3]" 1
54 1 7 ILE HG12 3 5 GLN H . . 5.500 4.850 3.480 5.610 0.110 15 0 "[ . 1 . 2 . 3]" 1
55 1 7 ILE HG13 3 5 GLN H . . 5.500 4.214 2.794 5.527 0.027 19 0 "[ . 1 . 2 . 3]" 1
56 1 7 ILE MG 1 8 ALA H . . 4.260 2.811 2.079 3.997 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 7 ILE MG 3 6 GLY H . . 5.120 4.662 3.690 5.252 0.132 29 0 "[ . 1 . 2 . 3]" 1
58 1 8 ALA H 1 8 ALA MB . . 3.560 2.207 2.185 2.281 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 8 ALA H 1 9 GLY H . . 4.430 4.390 3.460 4.578 0.148 25 0 "[ . 1 . 2 . 3]" 1
60 1 8 ALA H 2 6 GLY HA2 . . 5.500 5.460 4.633 5.659 0.159 19 0 "[ . 1 . 2 . 3]" 1
61 1 8 ALA H 2 6 GLY HA3 . . 5.500 5.029 4.282 5.607 0.107 7 0 "[ . 1 . 2 . 3]" 1
62 1 8 ALA HA 2 7 ILE H . . 4.670 3.037 2.572 3.442 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 8 ALA MB 1 9 GLY H . . 4.050 3.107 2.610 3.762 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 9 GLY H 2 7 ILE H . . 5.500 4.096 2.729 4.602 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 9 GLY H 2 7 ILE HA . . 5.310 4.970 4.688 5.334 0.024 15 0 "[ . 1 . 2 . 3]" 1
66 1 9 GLY H 2 7 ILE HB . . 5.210 4.296 3.104 5.259 0.049 27 0 "[ . 1 . 2 . 3]" 1
67 1 9 GLY H 2 7 ILE MG . . 5.340 4.588 2.850 5.380 0.040 17 0 "[ . 1 . 2 . 3]" 1
68 1 9 GLY H 3 5 GLN QG . . 5.330 5.325 4.715 5.491 0.161 29 0 "[ . 1 . 2 . 3]" 1
69 1 9 GLY QA 3 5 GLN QE . . 4.650 2.434 1.956 3.970 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 9 GLY HA2 3 8 ALA H . . 5.500 5.001 4.078 5.542 0.042 14 0 "[ . 1 . 2 . 3]" 1
71 1 9 GLY HA3 3 8 ALA H . . 5.500 4.833 4.054 5.614 0.114 22 0 "[ . 1 . 2 . 3]" 1
72 1 10 GLN H 1 10 GLN HB2 . . 4.050 2.626 2.386 3.969 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 10 GLN H 1 10 GLN QB . . 3.500 2.530 2.354 3.303 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 10 GLN H 1 10 GLN HB3 . . 4.050 3.610 2.465 3.840 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 10 GLN H 1 10 GLN HE21 . . 5.500 4.125 2.109 5.330 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 10 GLN H 1 10 GLN HE22 . . 5.500 4.819 2.765 5.608 0.108 15 0 "[ . 1 . 2 . 3]" 1
77 1 10 GLN H 1 10 GLN QG . . 4.250 2.632 2.130 4.139 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 10 GLN H 3 5 GLN HE21 . . 5.120 4.239 3.558 5.137 0.017 30 0 "[ . 1 . 2 . 3]" 1
79 1 10 GLN H 3 5 GLN QE . . 4.460 3.853 3.274 4.518 0.058 16 0 "[ . 1 . 2 . 3]" 1
80 1 10 GLN H 3 5 GLN HE22 . . 5.120 4.508 3.771 5.266 0.146 20 0 "[ . 1 . 2 . 3]" 1
81 1 10 GLN H 3 5 GLN QG . . 4.580 4.287 3.383 4.702 0.122 15 0 "[ . 1 . 2 . 3]" 1
82 1 10 GLN H 3 7 ILE MG . . 5.500 5.555 5.220 5.630 0.130 25 0 "[ . 1 . 2 . 3]" 1
83 1 10 GLN H 3 8 ALA HA . . 4.130 2.400 1.886 2.699 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 10 GLN H 3 8 ALA MB . . 4.530 3.282 2.508 4.194 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 10 GLN H 3 9 GLY H . . 4.370 3.976 2.984 4.419 0.049 21 0 "[ . 1 . 2 . 3]" 1
86 1 10 GLN HA 1 10 GLN HE21 . . 5.500 4.150 2.394 4.948 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 10 GLN HA 1 10 GLN HE22 . . 5.500 4.434 3.227 5.560 0.060 22 0 "[ . 1 . 2 . 3]" 1
88 1 10 GLN HA 1 11 ARG H . . 3.470 2.231 2.118 2.519 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 10 GLN HA 3 5 GLN QE . . 5.300 4.624 2.539 5.303 0.003 21 0 "[ . 1 . 2 . 3]" 1
90 1 10 GLN HA 3 9 GLY H . . 5.270 4.936 4.538 5.174 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 10 GLN HB2 1 10 GLN HE22 . . 5.500 5.036 3.594 5.440 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 10 GLN HB2 3 9 GLY H . . 5.500 3.907 2.898 5.424 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 10 GLN HB3 1 10 GLN HE22 . . 5.500 4.809 4.010 5.420 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 10 GLN HB3 3 9 GLY H . . 5.500 4.774 3.918 5.607 0.107 20 0 "[ . 1 . 2 . 3]" 1
95 1 10 GLN QG 1 11 ARG H . . 5.060 4.491 3.107 4.912 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 10 GLN QG 3 5 GLN QE . . 4.160 3.666 2.608 4.191 0.031 30 0 "[ . 1 . 2 . 3]" 1
97 1 10 GLN QG 3 9 GLY H . . 5.500 5.338 3.389 5.575 0.075 15 0 "[ . 1 . 2 . 3]" 1
98 1 11 ARG H 1 11 ARG QB . . 3.490 2.171 2.046 2.316 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 11 ARG H 1 11 ARG HD2 . . 5.500 4.868 2.640 5.713 0.213 27 0 "[ . 1 . 2 . 3]" 1
100 1 11 ARG H 1 11 ARG HD3 . . 5.500 4.804 3.337 5.711 0.211 22 0 "[ . 1 . 2 . 3]" 1
101 1 11 ARG H 1 11 ARG HG2 . . 4.820 4.477 4.081 4.649 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 11 ARG H 1 11 ARG QG . . 3.960 3.893 2.910 4.026 0.066 7 0 "[ . 1 . 2 . 3]" 1
103 1 11 ARG H 1 11 ARG HG3 . . 4.820 4.300 2.980 4.533 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 11 ARG H 2 9 GLY QA . . 5.030 4.468 3.402 5.084 0.054 7 0 "[ . 1 . 2 . 3]" 1
105 1 11 ARG HA 1 12 GLY H . . 3.550 2.167 2.067 2.261 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 11 ARG HA 2 10 GLN H . . 4.450 3.233 2.249 4.455 0.005 16 0 "[ . 1 . 2 . 3]" 1
107 1 11 ARG QB 1 12 GLY H . . 4.070 3.590 2.857 3.902 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 11 ARG HB2 1 12 GLY H . . 4.720 4.201 4.004 4.455 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 11 ARG HB3 1 12 GLY H . . 4.720 3.938 2.910 4.387 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 11 ARG QD 1 12 GLY H . . 5.050 4.194 2.111 5.164 0.114 15 0 "[ . 1 . 2 . 3]" 1
111 1 11 ARG QD 2 10 GLN H . . 5.320 4.686 3.432 5.386 0.066 22 0 "[ . 1 . 2 . 3]" 1
112 1 11 ARG HG2 1 12 GLY H . . 4.270 3.238 2.375 4.381 0.111 13 0 "[ . 1 . 2 . 3]" 1
113 1 11 ARG HG3 1 12 GLY H . . 4.270 2.983 2.360 4.407 0.137 24 0 "[ . 1 . 2 . 3]" 1
114 1 12 GLY H 1 13 VAL H . . 4.630 4.429 3.213 4.616 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 12 GLY H 2 10 GLN QG . . 5.420 4.708 3.063 5.501 0.081 6 0 "[ . 1 . 2 . 3]" 1
116 1 12 GLY QA 1 13 VAL H . . 3.130 2.118 1.971 2.377 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 12 GLY QA 3 11 ARG H . . 4.910 4.900 4.543 5.025 0.115 15 0 "[ . 1 . 2 . 3]" 1
118 1 13 VAL H 1 13 VAL MG1 . . 3.730 3.014 1.956 3.820 0.090 7 0 "[ . 1 . 2 . 3]" 1
119 1 13 VAL H 1 13 VAL MG2 . . 3.730 2.195 1.786 3.786 0.056 10 0 "[ . 1 . 2 . 3]" 1
120 1 13 VAL H 3 9 GLY H . . 5.500 5.552 4.838 5.718 0.218 20 0 "[ . 1 . 2 . 3]" 1
121 1 13 VAL H 3 11 ARG H . . 5.500 4.553 4.032 4.960 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 13 VAL H 3 11 ARG HA . . 4.140 3.319 2.819 3.930 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 13 VAL H 3 11 ARG QB . . 4.650 4.658 4.339 4.811 0.161 23 0 "[ . 1 . 2 . 3]" 1
124 1 13 VAL H 3 12 GLY H . . 5.070 4.756 3.799 5.194 0.124 15 0 "[ . 1 . 2 . 3]" 1
125 1 13 VAL HB 1 14 VAL H . . 4.100 3.249 2.320 4.175 0.075 4 0 "[ . 1 . 2 . 3]" 1
126 1 13 VAL QG 2 12 GLY H . . 4.610 4.519 4.208 4.700 0.090 4 0 "[ . 1 . 2 . 3]" 1
127 1 13 VAL QG 3 10 GLN H . . 5.440 5.392 4.779 5.502 0.062 8 0 "[ . 1 . 2 . 3]" 1
128 1 13 VAL QG 3 11 ARG H . . 5.070 3.552 2.281 4.399 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 13 VAL QG 3 12 GLY H . . 4.320 3.539 2.564 4.155 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 14 VAL H 1 14 VAL HB . . 3.770 3.414 2.183 3.703 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 14 VAL H 1 14 VAL MG1 . . 3.710 2.392 1.983 3.740 0.030 16 0 "[ . 1 . 2 . 3]" 1
132 1 14 VAL H 1 14 VAL QG . . 3.240 1.968 1.796 2.509 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 14 VAL H 1 14 VAL MG2 . . 3.710 2.271 1.799 3.722 0.012 9 0 "[ . 1 . 2 . 3]" 1
134 1 14 VAL H 1 15 GLY H . . 4.700 4.697 4.609 4.743 0.043 10 0 "[ . 1 . 2 . 3]" 1
135 1 14 VAL H 2 12 GLY QA . . 4.970 3.764 3.388 4.460 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 14 VAL HB 1 15 GLY H . . 4.530 2.880 2.281 4.344 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 14 VAL QG 1 15 GLY H . . 3.710 3.093 2.216 3.370 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 15 GLY H 1 16 LEU H . . 5.170 4.472 4.177 4.658 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 15 GLY H 2 13 VAL HA . . 3.660 3.850 3.698 3.965 0.305 12 0 "[ . 1 . 2 . 3]" 1
140 1 15 GLY H 2 13 VAL HB . . 4.730 3.832 1.726 4.928 0.198 28 0 "[ . 1 . 2 . 3]" 1
141 1 15 GLY QA 3 14 VAL H . . 4.760 4.746 4.466 4.883 0.123 25 0 "[ . 1 . 2 . 3]" 1
142 1 16 LEU H 1 16 LEU QB . . 3.810 2.501 2.083 2.795 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 16 LEU H 1 16 LEU MD1 . . 4.410 3.630 2.442 4.428 0.018 13 0 "[ . 1 . 2 . 3]" 1
144 1 16 LEU H 1 16 LEU MD2 . . 4.410 4.022 2.388 4.460 0.050 11 0 "[ . 1 . 2 . 3]" 1
145 1 16 LEU H 1 16 LEU HG . . 4.060 3.715 2.924 4.246 0.186 12 0 "[ . 1 . 2 . 3]" 1
146 1 16 LEU H 2 14 VAL HA . . 4.560 4.115 3.144 4.629 0.069 7 0 "[ . 1 . 2 . 3]" 1
147 1 16 LEU H 3 11 ARG HD2 . . 5.500 5.363 4.105 5.676 0.176 22 0 "[ . 1 . 2 . 3]" 1
148 1 16 LEU H 3 11 ARG HD3 . . 5.500 4.964 3.995 5.624 0.124 7 0 "[ . 1 . 2 . 3]" 1
149 1 16 LEU H 3 15 GLY H . . 5.200 4.356 3.644 4.854 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 16 LEU HA 3 15 GLY H . . 5.170 5.265 5.187 5.419 0.249 17 0 "[ . 1 . 2 . 3]" 1
151 1 16 LEU QB 3 14 VAL H . . 5.500 5.230 4.471 5.702 0.202 28 0 "[ . 1 . 2 . 3]" 1
152 1 16 LEU QB 3 15 GLY H . . 4.690 3.383 2.806 4.029 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 17 PRO HA 2 16 LEU H . . 5.300 1.835 1.715 2.474 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 17 PRO HA 2 16 LEU MD2 . . 5.300 3.613 2.572 5.230 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 17 PRO HA 3 15 GLY H . . 5.300 3.416 2.572 4.267 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 17 PRO HA 3 15 GLY HA3 . . 5.300 3.311 2.756 3.832 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 17 PRO HB3 2 16 LEU MD2 . . 5.300 2.548 2.166 3.982 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 17 PRO HB3 2 16 LEU HG . . 5.300 3.507 2.099 5.336 0.036 10 0 "[ . 1 . 2 . 3]" 1
159 1 17 PRO HG2 2 16 LEU MD2 . . 5.300 4.875 4.431 5.394 0.094 19 0 "[ . 1 . 2 . 3]" 1
160 1 17 PRO HG3 2 16 LEU H . . 5.300 5.141 4.456 5.428 0.128 18 0 "[ . 1 . 2 . 3]" 1
161 1 18 GLY H 2 16 LEU O . . 2.400 2.563 2.480 2.841 0.441 17 0 "[ . 1 . 2 . 3]" 1
162 1 18 GLY H 3 15 GLY H . . 5.300 4.124 2.543 4.893 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 18 GLY H 3 15 GLY HA3 . . 5.300 3.013 1.849 3.580 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 18 GLY HA2 3 15 GLY H . . 5.300 3.754 2.617 5.150 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 18 GLY HA3 3 15 GLY HA3 . . 5.300 3.912 3.380 5.279 . 0 0 "[ . 1 . 2 . 3]" 1
166 2 2 PRO HA 3 1 PRO HD2 . . 5.300 4.824 4.176 5.306 0.006 12 0 "[ . 1 . 2 . 3]" 1
167 2 2 PRO HB3 3 1 PRO HB2 . . 5.300 4.460 3.748 5.306 0.006 4 0 "[ . 1 . 2 . 3]" 1
168 2 2 PRO HB3 3 1 PRO HD2 . . 5.300 3.554 2.641 4.527 . 0 0 "[ . 1 . 2 . 3]" 1
169 2 2 PRO HB3 3 1 PRO HG2 . . 5.300 2.838 2.429 3.479 . 0 0 "[ . 1 . 2 . 3]" 1
170 2 2 PRO HD3 3 1 PRO HD2 . . 5.300 5.326 5.303 5.352 0.052 30 0 "[ . 1 . 2 . 3]" 1
171 2 3 GLY H 2 4 PRO QD . . 4.290 4.376 4.227 4.431 0.141 1 0 "[ . 1 . 2 . 3]" 1
172 2 3 GLY H 3 1 PRO O . . 2.400 2.570 2.466 2.632 0.232 21 0 "[ . 1 . 2 . 3]" 1
173 2 3 GLY H 3 2 PRO HA . . 5.300 2.572 2.174 3.265 . 0 0 "[ . 1 . 2 . 3]" 1
174 2 3 GLY H 3 3 GLY H . . 4.770 3.843 3.208 4.337 . 0 0 "[ . 1 . 2 . 3]" 1
175 2 3 GLY HA3 3 2 PRO HA . . 5.300 2.782 2.275 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
176 2 4 PRO QB 2 5 GLN H . . 4.110 2.657 1.737 4.126 0.016 26 0 "[ . 1 . 2 . 3]" 1
177 2 5 GLN H 2 5 GLN QB . . 3.540 2.475 2.044 3.249 . 0 0 "[ . 1 . 2 . 3]" 1
178 2 5 GLN H 2 5 GLN HE21 . . 5.500 4.417 3.188 5.605 0.105 21 0 "[ . 1 . 2 . 3]" 1
179 2 5 GLN H 2 5 GLN HE22 . . 5.500 5.201 3.410 5.700 0.200 28 0 "[ . 1 . 2 . 3]" 1
180 2 5 GLN H 2 5 GLN QG . . 4.950 4.081 3.315 4.589 . 0 0 "[ . 1 . 2 . 3]" 1
181 2 5 GLN H 2 6 GLY H . . 4.860 4.516 4.221 4.681 . 0 0 "[ . 1 . 2 . 3]" 1
182 2 5 GLN H 3 3 GLY HA2 . . 5.140 4.845 3.000 5.271 0.131 13 0 "[ . 1 . 2 . 3]" 1
183 2 5 GLN H 3 3 GLY QA . . 4.480 3.885 2.798 4.543 0.063 20 0 "[ . 1 . 2 . 3]" 1
184 2 5 GLN H 3 3 GLY HA3 . . 5.140 4.154 3.180 5.017 . 0 0 "[ . 1 . 2 . 3]" 1
185 2 5 GLN H 3 4 PRO QD . . 5.210 3.902 2.474 4.824 . 0 0 "[ . 1 . 2 . 3]" 1
186 2 5 GLN HA 2 5 GLN HE21 . . 5.500 3.930 2.383 5.134 . 0 0 "[ . 1 . 2 . 3]" 1
187 2 5 GLN HA 2 5 GLN QE . . 4.850 3.684 2.349 4.731 . 0 0 "[ . 1 . 2 . 3]" 1
188 2 5 GLN HA 2 5 GLN HE22 . . 5.500 4.720 2.948 5.665 0.165 29 0 "[ . 1 . 2 . 3]" 1
189 2 5 GLN QB 2 5 GLN HE22 . . 4.750 3.673 3.131 4.565 . 0 0 "[ . 1 . 2 . 3]" 1
190 2 5 GLN HE21 2 6 GLY H . . 5.500 4.289 2.584 5.245 . 0 0 "[ . 1 . 2 . 3]" 1
191 2 5 GLN HE22 2 6 GLY H . . 5.500 5.078 3.743 5.734 0.234 2 0 "[ . 1 . 2 . 3]" 1
192 2 5 GLN QG 2 6 GLY H . . 4.570 2.252 1.678 3.187 . 0 0 "[ . 1 . 2 . 3]" 1
193 2 5 GLN QG 3 7 ILE H . . 4.680 4.247 3.535 4.762 0.082 7 0 "[ . 1 . 2 . 3]" 1
194 2 6 GLY H 3 4 PRO QD . . 4.920 3.736 2.228 4.666 . 0 0 "[ . 1 . 2 . 3]" 1
195 2 6 GLY H 3 4 PRO QG . . 4.010 3.729 1.993 4.174 0.164 26 0 "[ . 1 . 2 . 3]" 1
196 2 7 ILE H 2 7 ILE MD . . 4.770 3.189 1.748 4.361 . 0 0 "[ . 1 . 2 . 3]" 1
197 2 7 ILE H 2 7 ILE HG12 . . 4.630 3.035 2.043 4.574 . 0 0 "[ . 1 . 2 . 3]" 1
198 2 7 ILE H 2 7 ILE QG . . 3.940 2.406 2.024 3.970 0.030 27 0 "[ . 1 . 2 . 3]" 1
199 2 7 ILE H 2 7 ILE HG13 . . 4.630 3.098 2.122 4.357 . 0 0 "[ . 1 . 2 . 3]" 1
200 2 7 ILE H 2 7 ILE MG . . 4.300 3.469 2.161 3.870 . 0 0 "[ . 1 . 2 . 3]" 1
201 2 7 ILE HA 2 8 ALA H . . 3.300 2.263 2.148 2.427 . 0 0 "[ . 1 . 2 . 3]" 1
202 2 7 ILE HB 2 8 ALA H . . 4.230 3.837 2.734 4.277 0.047 23 0 "[ . 1 . 2 . 3]" 1
203 2 7 ILE MG 2 8 ALA H . . 4.070 2.805 2.099 3.889 . 0 0 "[ . 1 . 2 . 3]" 1
204 2 8 ALA H 2 8 ALA MB . . 3.420 2.218 2.182 2.244 . 0 0 "[ . 1 . 2 . 3]" 1
205 2 8 ALA H 3 6 GLY HA2 . . 5.500 5.360 4.401 5.703 0.203 7 0 "[ . 1 . 2 . 3]" 1
206 2 8 ALA H 3 6 GLY HA3 . . 5.500 4.638 4.090 5.587 0.087 7 0 "[ . 1 . 2 . 3]" 1
207 2 8 ALA HA 3 7 ILE H . . 4.260 2.826 2.389 3.350 . 0 0 "[ . 1 . 2 . 3]" 1
208 2 8 ALA MB 2 9 GLY H . . 4.050 2.714 2.372 3.120 . 0 0 "[ . 1 . 2 . 3]" 1
209 2 9 GLY H 3 7 ILE H . . 4.310 4.273 3.839 4.398 0.088 23 0 "[ . 1 . 2 . 3]" 1
210 2 9 GLY H 3 7 ILE HA . . 5.280 4.926 4.644 5.053 . 0 0 "[ . 1 . 2 . 3]" 1
211 2 9 GLY H 3 7 ILE HB . . 5.400 3.946 2.270 4.472 . 0 0 "[ . 1 . 2 . 3]" 1
212 2 9 GLY H 3 7 ILE MG . . 5.230 4.259 3.679 4.643 . 0 0 "[ . 1 . 2 . 3]" 1
213 2 10 GLN H 2 10 GLN HB2 . . 4.000 3.352 2.213 4.134 0.134 16 0 "[ . 1 . 2 . 3]" 1
214 2 10 GLN H 2 10 GLN HB3 . . 4.000 3.154 2.195 3.866 . 0 0 "[ . 1 . 2 . 3]" 1
215 2 10 GLN H 2 10 GLN HE21 . . 5.500 3.448 2.072 5.314 . 0 0 "[ . 1 . 2 . 3]" 1
216 2 10 GLN H 2 10 GLN HE22 . . 5.500 3.895 2.571 5.668 0.168 9 0 "[ . 1 . 2 . 3]" 1
217 2 10 GLN H 2 10 GLN QG . . 4.070 3.057 1.969 4.103 0.033 14 0 "[ . 1 . 2 . 3]" 1
218 2 10 GLN HA 2 10 GLN HE21 . . 5.500 4.139 3.069 5.060 . 0 0 "[ . 1 . 2 . 3]" 1
219 2 10 GLN HA 2 10 GLN HE22 . . 5.500 5.151 3.419 5.680 0.180 7 0 "[ . 1 . 2 . 3]" 1
220 2 10 GLN QG 2 11 ARG H . . 4.980 3.713 2.525 4.753 . 0 0 "[ . 1 . 2 . 3]" 1
221 2 11 ARG H 2 11 ARG HB2 . . 3.980 2.950 2.010 3.703 . 0 0 "[ . 1 . 2 . 3]" 1
222 2 11 ARG H 2 11 ARG HB3 . . 3.980 2.893 2.353 3.594 . 0 0 "[ . 1 . 2 . 3]" 1
223 2 11 ARG H 2 11 ARG HD2 . . 5.500 4.338 3.603 5.691 0.191 5 0 "[ . 1 . 2 . 3]" 1
224 2 11 ARG H 2 11 ARG HD3 . . 5.500 3.991 2.146 5.582 0.082 4 0 "[ . 1 . 2 . 3]" 1
225 2 11 ARG H 2 11 ARG QG . . 4.070 2.817 2.060 3.917 . 0 0 "[ . 1 . 2 . 3]" 1
226 2 11 ARG H 3 9 GLY QA . . 5.110 4.122 3.400 4.996 . 0 0 "[ . 1 . 2 . 3]" 1
227 2 11 ARG HA 3 10 GLN H . . 4.310 3.264 2.158 4.379 0.069 8 0 "[ . 1 . 2 . 3]" 1
228 2 11 ARG QB 2 12 GLY H . . 4.310 2.787 2.246 3.641 . 0 0 "[ . 1 . 2 . 3]" 1
229 2 11 ARG QB 3 13 VAL H . . 4.840 4.602 3.671 4.943 0.103 15 0 "[ . 1 . 2 . 3]" 1
230 2 11 ARG HB2 2 12 GLY H . . 5.030 3.322 2.272 4.491 . 0 0 "[ . 1 . 2 . 3]" 1
231 2 11 ARG HB3 2 12 GLY H . . 5.030 3.523 2.503 4.179 . 0 0 "[ . 1 . 2 . 3]" 1
232 2 11 ARG QD 2 12 GLY H . . 5.210 4.832 4.283 5.233 0.023 29 0 "[ . 1 . 2 . 3]" 1
233 2 11 ARG QD 3 10 GLN H . . 5.340 4.641 3.155 5.369 0.029 29 0 "[ . 1 . 2 . 3]" 1
234 2 11 ARG QD 3 13 VAL H . . 4.850 4.447 3.570 4.897 0.047 25 0 "[ . 1 . 2 . 3]" 1
235 2 11 ARG QG 3 13 VAL H . . 4.690 4.365 3.136 4.807 0.117 12 0 "[ . 1 . 2 . 3]" 1
236 2 11 ARG HG2 2 12 GLY H . . 4.350 3.781 2.348 4.501 0.151 7 0 "[ . 1 . 2 . 3]" 1
237 2 11 ARG HG3 2 12 GLY H . . 4.350 3.857 2.501 4.421 0.071 9 0 "[ . 1 . 2 . 3]" 1
238 2 13 VAL H 2 13 VAL HB . . 3.900 3.050 2.413 3.859 . 0 0 "[ . 1 . 2 . 3]" 1
239 2 13 VAL H 2 13 VAL MG1 . . 3.870 3.376 2.364 3.948 0.078 7 0 "[ . 1 . 2 . 3]" 1
240 2 13 VAL H 2 13 VAL MG2 . . 3.870 2.266 1.908 3.894 0.024 27 0 "[ . 1 . 2 . 3]" 1
241 2 13 VAL H 2 14 VAL H . . 4.710 4.534 4.229 4.689 . 0 0 "[ . 1 . 2 . 3]" 1
242 2 13 VAL HB 2 14 VAL H . . 4.170 3.507 2.259 4.197 0.027 25 0 "[ . 1 . 2 . 3]" 1
243 2 14 VAL H 2 14 VAL HB . . 3.700 3.277 2.181 3.854 0.154 7 0 "[ . 1 . 2 . 3]" 1
244 2 14 VAL H 2 14 VAL MG1 . . 3.670 2.365 1.968 3.785 0.115 27 0 "[ . 1 . 2 . 3]" 1
245 2 14 VAL H 2 14 VAL MG2 . . 3.670 2.631 2.031 3.837 0.167 26 0 "[ . 1 . 2 . 3]" 1
246 2 14 VAL H 2 15 GLY H . . 5.110 4.617 4.355 4.701 . 0 0 "[ . 1 . 2 . 3]" 1
247 2 14 VAL H 3 12 GLY QA . . 4.870 4.670 3.862 4.972 0.102 26 0 "[ . 1 . 2 . 3]" 1
248 2 14 VAL HB 2 15 GLY H . . 4.550 2.990 2.327 4.170 . 0 0 "[ . 1 . 2 . 3]" 1
249 2 14 VAL QG 2 15 GLY H . . 3.540 2.948 2.088 3.349 . 0 0 "[ . 1 . 2 . 3]" 1
250 2 14 VAL MG1 2 15 GLY H . . 4.070 3.696 2.456 3.911 . 0 0 "[ . 1 . 2 . 3]" 1
251 2 14 VAL MG2 2 15 GLY H . . 4.070 3.223 2.100 3.861 . 0 0 "[ . 1 . 2 . 3]" 1
252 2 15 GLY H 2 16 LEU H . . 4.270 4.007 3.468 4.445 0.175 25 0 "[ . 1 . 2 . 3]" 1
253 2 15 GLY H 3 13 VAL HB . . 5.020 4.132 2.052 5.038 0.018 26 0 "[ . 1 . 2 . 3]" 1
254 2 16 LEU H 2 16 LEU QB . . 3.670 3.255 2.829 3.345 . 0 0 "[ . 1 . 2 . 3]" 1
255 2 16 LEU H 2 16 LEU QD . . 3.650 2.596 2.180 3.484 . 0 0 "[ . 1 . 2 . 3]" 1
256 2 16 LEU H 2 16 LEU HG . . 3.840 3.301 2.310 3.850 0.010 18 0 "[ . 1 . 2 . 3]" 1
257 2 16 LEU H 3 16 LEU H . . 4.930 4.951 4.658 5.083 0.153 24 0 "[ . 1 . 2 . 3]" 1
258 2 17 PRO HA 3 15 GLY HA3 . . 5.300 4.618 3.302 5.335 0.035 20 0 "[ . 1 . 2 . 3]" 1
259 2 17 PRO HA 3 16 LEU H . . 5.300 3.822 2.698 5.122 . 0 0 "[ . 1 . 2 . 3]" 1
260 2 17 PRO HA 3 16 LEU HB2 . . 5.300 4.591 4.044 5.310 0.010 12 0 "[ . 1 . 2 . 3]" 1
261 2 17 PRO HA 3 16 LEU MD2 . . 5.300 5.049 2.473 5.445 0.145 14 0 "[ . 1 . 2 . 3]" 1
262 2 17 PRO HB2 3 16 LEU HB2 . . 5.300 4.414 3.875 5.493 0.193 28 0 "[ . 1 . 2 . 3]" 1
263 2 17 PRO HB3 3 16 LEU H . . 5.300 3.442 2.336 4.740 . 0 0 "[ . 1 . 2 . 3]" 1
264 2 17 PRO HB3 3 16 LEU HG . . 5.300 3.724 2.295 5.410 0.110 7 0 "[ . 1 . 2 . 3]" 1
265 2 17 PRO HD3 3 16 LEU MD2 . . 5.300 3.283 2.128 5.066 . 0 0 "[ . 1 . 2 . 3]" 1
266 2 17 PRO HG3 3 16 LEU MD2 . . 5.300 4.025 2.362 4.824 . 0 0 "[ . 1 . 2 . 3]" 1
267 3 3 GLY H 3 4 PRO QD . . 4.450 4.402 4.259 4.474 0.024 26 0 "[ . 1 . 2 . 3]" 1
268 3 4 PRO QB 3 5 GLN H . . 4.050 3.033 2.002 4.105 0.055 16 0 "[ . 1 . 2 . 3]" 1
269 3 5 GLN H 3 5 GLN QB . . 3.520 2.431 2.026 3.049 . 0 0 "[ . 1 . 2 . 3]" 1
270 3 5 GLN H 3 5 GLN HE21 . . 5.500 4.897 4.352 5.301 . 0 0 "[ . 1 . 2 . 3]" 1
271 3 5 GLN H 3 5 GLN QE . . 4.660 4.608 4.220 4.818 0.158 10 0 "[ . 1 . 2 . 3]" 1
272 3 5 GLN H 3 5 GLN HE22 . . 5.500 5.659 5.385 5.839 0.339 4 0 "[ . 1 . 2 . 3]" 1
273 3 5 GLN H 3 5 GLN QG . . 4.890 4.105 3.834 4.629 . 0 0 "[ . 1 . 2 . 3]" 1
274 3 5 GLN HA 3 5 GLN HE21 . . 5.120 2.574 1.841 3.096 . 0 0 "[ . 1 . 2 . 3]" 1
275 3 5 GLN HA 3 5 GLN QE . . 4.290 2.464 1.833 2.888 . 0 0 "[ . 1 . 2 . 3]" 1
276 3 5 GLN HA 3 5 GLN HE22 . . 5.120 3.307 3.032 3.709 . 0 0 "[ . 1 . 2 . 3]" 1
277 3 5 GLN QB 3 5 GLN QE . . 3.500 3.318 2.904 3.565 0.065 8 0 "[ . 1 . 2 . 3]" 1
278 3 5 GLN QB 3 6 GLY H . . 4.350 3.712 2.044 3.946 . 0 0 "[ . 1 . 2 . 3]" 1
279 3 5 GLN QE 3 6 GLY H . . 4.180 2.137 1.670 3.351 . 0 0 "[ . 1 . 2 . 3]" 1
280 3 5 GLN QG 3 6 GLY H . . 4.560 3.098 1.719 3.574 . 0 0 "[ . 1 . 2 . 3]" 1
281 3 7 ILE H 3 7 ILE HB . . 4.080 2.573 2.332 3.017 . 0 0 "[ . 1 . 2 . 3]" 1
282 3 7 ILE H 3 7 ILE MD . . 4.780 3.076 1.775 3.746 . 0 0 "[ . 1 . 2 . 3]" 1
283 3 7 ILE H 3 7 ILE HG12 . . 4.290 3.201 2.132 3.859 . 0 0 "[ . 1 . 2 . 3]" 1
284 3 7 ILE H 3 7 ILE QG . . 3.750 2.350 1.954 3.336 . 0 0 "[ . 1 . 2 . 3]" 1
285 3 7 ILE H 3 7 ILE HG13 . . 4.290 2.760 1.975 3.699 . 0 0 "[ . 1 . 2 . 3]" 1
286 3 7 ILE H 3 7 ILE MG . . 3.920 3.811 3.741 3.918 . 0 0 "[ . 1 . 2 . 3]" 1
287 3 7 ILE HA 3 8 ALA H . . 3.410 2.241 2.125 2.366 . 0 0 "[ . 1 . 2 . 3]" 1
288 3 7 ILE HB 3 8 ALA H . . 4.100 4.017 3.355 4.153 0.053 25 0 "[ . 1 . 2 . 3]" 1
289 3 7 ILE MG 3 8 ALA H . . 4.200 2.341 1.887 2.664 . 0 0 "[ . 1 . 2 . 3]" 1
290 3 7 ILE MG 3 9 GLY H . . 5.500 5.019 4.618 5.433 . 0 0 "[ . 1 . 2 . 3]" 1
291 3 8 ALA H 3 8 ALA MB . . 3.470 2.213 2.170 2.253 . 0 0 "[ . 1 . 2 . 3]" 1
292 3 8 ALA MB 3 9 GLY H . . 4.120 2.625 2.308 3.131 . 0 0 "[ . 1 . 2 . 3]" 1
293 3 10 GLN H 3 10 GLN HB2 . . 4.100 2.668 2.120 3.962 . 0 0 "[ . 1 . 2 . 3]" 1
294 3 10 GLN H 3 10 GLN QB . . 3.460 2.503 2.097 3.353 . 0 0 "[ . 1 . 2 . 3]" 1
295 3 10 GLN H 3 10 GLN HB3 . . 4.100 3.492 2.400 3.777 . 0 0 "[ . 1 . 2 . 3]" 1
296 3 10 GLN H 3 10 GLN HE21 . . 5.500 3.592 1.839 5.363 . 0 0 "[ . 1 . 2 . 3]" 1
297 3 10 GLN H 3 10 GLN HE22 . . 5.500 3.846 2.528 5.566 0.066 18 0 "[ . 1 . 2 . 3]" 1
298 3 10 GLN H 3 10 GLN QG . . 4.130 3.177 2.161 4.050 . 0 0 "[ . 1 . 2 . 3]" 1
299 3 10 GLN HA 3 10 GLN HE21 . . 5.500 4.117 3.198 4.736 . 0 0 "[ . 1 . 2 . 3]" 1
300 3 10 GLN HA 3 10 GLN HE22 . . 5.500 4.851 3.291 5.765 0.265 18 0 "[ . 1 . 2 . 3]" 1
301 3 10 GLN HA 3 11 ARG H . . 3.540 2.503 2.156 2.877 . 0 0 "[ . 1 . 2 . 3]" 1
302 3 10 GLN HB2 3 10 GLN HE22 . . 5.500 4.562 3.819 5.262 . 0 0 "[ . 1 . 2 . 3]" 1
303 3 10 GLN HB3 3 10 GLN HE22 . . 5.500 4.977 3.631 5.443 . 0 0 "[ . 1 . 2 . 3]" 1
304 3 10 GLN QG 3 11 ARG H . . 4.880 3.729 2.299 4.408 . 0 0 "[ . 1 . 2 . 3]" 1
305 3 11 ARG H 3 11 ARG HB2 . . 3.950 2.519 2.130 3.680 . 0 0 "[ . 1 . 2 . 3]" 1
306 3 11 ARG H 3 11 ARG HB3 . . 3.950 2.563 2.119 2.863 . 0 0 "[ . 1 . 2 . 3]" 1
307 3 11 ARG H 3 11 ARG HD2 . . 5.500 5.027 4.312 5.765 0.265 16 0 "[ . 1 . 2 . 3]" 1
308 3 11 ARG H 3 11 ARG QD . . 4.820 4.484 4.181 4.839 0.019 15 0 "[ . 1 . 2 . 3]" 1
309 3 11 ARG H 3 11 ARG HD3 . . 5.500 5.159 4.643 5.742 0.242 5 0 "[ . 1 . 2 . 3]" 1
310 3 11 ARG H 3 11 ARG QG . . 4.030 3.798 2.421 4.061 0.031 19 0 "[ . 1 . 2 . 3]" 1
311 3 11 ARG QB 3 12 GLY H . . 4.200 3.490 2.265 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
312 3 11 ARG HD2 3 12 GLY H . . 5.460 4.165 2.243 5.493 0.033 21 0 "[ . 1 . 2 . 3]" 1
313 3 11 ARG HD3 3 12 GLY H . . 5.460 3.494 2.032 5.465 0.005 23 0 "[ . 1 . 2 . 3]" 1
314 3 11 ARG HG2 3 12 GLY H . . 4.290 3.136 2.169 4.454 0.164 1 0 "[ . 1 . 2 . 3]" 1
315 3 11 ARG HG3 3 12 GLY H . . 4.290 3.851 2.855 4.460 0.170 25 0 "[ . 1 . 2 . 3]" 1
316 3 12 GLY QA 3 13 VAL H . . 3.100 2.233 2.165 2.294 . 0 0 "[ . 1 . 2 . 3]" 1
317 3 13 VAL H 3 13 VAL HB . . 3.940 2.762 2.426 3.732 . 0 0 "[ . 1 . 2 . 3]" 1
318 3 13 VAL H 3 13 VAL MG1 . . 3.710 3.639 2.159 3.809 0.099 16 0 "[ . 1 . 2 . 3]" 1
319 3 13 VAL H 3 13 VAL MG2 . . 3.710 2.060 1.817 2.469 . 0 0 "[ . 1 . 2 . 3]" 1
320 3 13 VAL H 3 14 VAL H . . 4.940 4.631 4.537 4.685 . 0 0 "[ . 1 . 2 . 3]" 1
321 3 13 VAL HB 3 14 VAL H . . 4.130 3.681 2.232 4.136 0.006 23 0 "[ . 1 . 2 . 3]" 1
322 3 14 VAL H 3 14 VAL HB . . 3.640 3.272 2.352 3.722 0.082 3 0 "[ . 1 . 2 . 3]" 1
323 3 14 VAL H 3 14 VAL MG1 . . 3.730 2.493 1.824 3.785 0.055 4 0 "[ . 1 . 2 . 3]" 1
324 3 14 VAL H 3 14 VAL MG2 . . 3.730 2.566 1.855 3.819 0.089 9 0 "[ . 1 . 2 . 3]" 1
325 3 14 VAL H 3 15 GLY H . . 4.890 4.543 4.383 4.668 . 0 0 "[ . 1 . 2 . 3]" 1
326 3 14 VAL HB 3 15 GLY H . . 4.560 2.801 1.950 4.212 . 0 0 "[ . 1 . 2 . 3]" 1
327 3 14 VAL QG 3 15 GLY H . . 3.640 2.675 1.889 3.200 . 0 0 "[ . 1 . 2 . 3]" 1
328 3 14 VAL MG1 3 15 GLY H . . 4.180 3.502 2.000 4.222 0.042 28 0 "[ . 1 . 2 . 3]" 1
329 3 14 VAL MG2 3 15 GLY H . . 4.180 2.949 1.900 3.817 . 0 0 "[ . 1 . 2 . 3]" 1
330 3 16 LEU H 3 16 LEU QB . . 3.750 2.529 2.074 2.998 . 0 0 "[ . 1 . 2 . 3]" 1
331 3 16 LEU H 3 16 LEU MD1 . . 4.150 3.723 2.405 4.261 0.111 28 0 "[ . 1 . 2 . 3]" 1
332 3 16 LEU H 3 16 LEU MD2 . . 4.150 3.310 2.344 4.180 0.030 28 0 "[ . 1 . 2 . 3]" 1
333 3 16 LEU H 3 16 LEU HG . . 4.000 3.122 2.174 4.289 0.289 2 0 "[ . 1 . 2 . 3]" 1
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