Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434866 | 2jy0 RC | 15579 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jy0
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 158
_Distance_constraint_stats_list.Viol_count 210
_Distance_constraint_stats_list.Viol_total 804.154
_Distance_constraint_stats_list.Viol_max 0.408
_Distance_constraint_stats_list.Viol_rms 0.0236
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0957
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 2 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 3 ARG 1.363 0.262 30 0 "[ . 1 . 2 . 3 . 4]"
1 4 GLU 0.513 0.197 14 0 "[ . 1 . 2 . 3 . 4]"
1 5 MET 2.092 0.265 17 0 "[ . 1 . 2 . 3 . 4]"
1 6 ALA 2.781 0.265 17 0 "[ . 1 . 2 . 3 . 4]"
1 7 ALA 2.173 0.266 26 0 "[ . 1 . 2 . 3 . 4]"
1 8 SER 2.110 0.359 35 0 "[ . 1 . 2 . 3 . 4]"
1 9 ALA 1.230 0.342 9 0 "[ . 1 . 2 . 3 . 4]"
1 10 GLY 2.072 0.266 26 0 "[ . 1 . 2 . 3 . 4]"
1 11 GLY 1.095 0.338 8 0 "[ . 1 . 2 . 3 . 4]"
1 12 ALA 4.803 0.359 35 0 "[ . 1 . 2 . 3 . 4]"
1 13 VAL 0.979 0.338 19 0 "[ . 1 . 2 . 3 . 4]"
1 14 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 15 VAL 1.523 0.355 22 0 "[ . 1 . 2 . 3 . 4]"
1 16 GLY 0.074 0.045 8 0 "[ . 1 . 2 . 3 . 4]"
1 17 LEU 2.049 0.248 33 0 "[ . 1 . 2 . 3 . 4]"
1 18 VAL 1.233 0.139 15 0 "[ . 1 . 2 . 3 . 4]"
1 19 LEU 1.130 0.353 36 0 "[ . 1 . 2 . 3 . 4]"
1 20 LEU 2.611 0.280 36 0 "[ . 1 . 2 . 3 . 4]"
1 21 THR 1.737 0.378 36 0 "[ . 1 . 2 . 3 . 4]"
1 22 LEU 1.635 0.353 36 0 "[ . 1 . 2 . 3 . 4]"
1 23 SER 1.747 0.378 36 0 "[ . 1 . 2 . 3 . 4]"
1 24 PRO 2.202 0.408 15 0 "[ . 1 . 2 . 3 . 4]"
1 25 HIS 2.578 0.408 15 0 "[ . 1 . 2 . 3 . 4]"
1 26 TYR 0.478 0.118 9 0 "[ . 1 . 2 . 3 . 4]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET HA 1 2 ASP H 2.800 . 3.100 2.353 2.187 2.951 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 1 MET QB 1 2 ASP H 5.000 . 5.500 3.380 2.205 4.094 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 ASP QB 1 3 ARG H 2.800 . 4.100 2.888 1.875 3.874 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 3 ARG H 1 4 GLU H 3.900 . 4.300 3.294 2.068 4.497 0.197 14 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 3 ARG HA 1 4 GLU H 3.900 . 4.300 2.965 2.180 3.600 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 3 ARG HA 1 6 ALA H 3.900 . 4.300 3.923 2.919 4.562 0.262 30 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 3 ARG HA 1 6 ALA MB 2.800 . 5.100 3.459 2.097 4.324 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 3 ARG QB 1 4 GLU H 3.900 . 5.300 3.090 1.949 4.086 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 4 GLU H 1 5 MET H 2.800 . 3.100 2.683 2.010 3.109 0.009 27 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 4 GLU HA 1 5 MET H 3.900 . 4.300 3.331 2.393 3.608 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 GLU QB 1 5 MET H 2.800 . 4.100 3.027 1.907 3.888 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 5 MET HA 1 6 ALA H 3.900 . 4.300 3.310 2.434 3.604 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 5 MET HA 1 8 SER H 5.000 . 5.500 4.540 3.348 5.624 0.124 28 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 5 MET HB2 1 6 ALA H 3.900 . 4.300 3.684 2.111 4.565 0.265 17 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 5 MET HB3 1 6 ALA H 3.900 . 4.300 3.638 2.123 4.411 0.111 9 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 6 ALA H 1 7 ALA H 2.800 . 3.100 2.704 2.226 3.187 0.087 16 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 6 ALA HA 1 7 ALA H 3.900 . 4.300 3.349 2.566 3.620 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 7 ALA H 1 8 SER H 3.900 . 4.300 2.847 2.032 3.992 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 7 ALA HA 1 8 SER H 3.900 . 4.300 3.069 2.219 3.614 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 7 ALA HA 1 10 GLY H 5.000 . 5.500 5.143 3.858 5.766 0.266 26 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 7 ALA MB 1 8 SER H 2.800 . 4.100 3.079 1.938 3.728 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 8 SER HA 1 11 GLY H 5.000 . 5.500 4.845 3.402 5.838 0.338 8 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 8 SER HA 1 12 ALA H 5.000 . 5.500 4.594 3.084 5.859 0.359 35 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 8 SER HB2 1 9 ALA H 5.000 . 5.500 3.916 2.102 4.681 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 8 SER HB3 1 9 ALA H 5.000 . 5.500 3.726 1.933 4.634 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 9 ALA HA 1 10 GLY H 5.000 . 5.500 3.142 2.348 3.618 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 9 ALA HA 1 12 ALA H 5.000 . 5.500 5.142 3.436 5.842 0.342 9 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 9 ALA MB 1 10 GLY H 2.800 . 5.100 3.061 1.967 3.752 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 10 GLY QA 1 12 ALA H 5.000 . 6.500 4.193 3.388 5.351 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 10 GLY QA 1 13 VAL H 5.000 . 6.500 4.034 3.160 5.188 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 10 GLY QA 1 13 VAL HB 3.900 . 5.300 3.848 2.570 4.989 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 10 GLY QA 1 13 VAL MG1 5.000 . 7.500 4.749 3.662 5.529 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 10 GLY QA 1 13 VAL MG2 5.000 . 7.500 4.048 2.397 5.625 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 10 GLY QA 1 14 PHE H 5.000 . 6.500 4.219 2.915 5.447 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 11 GLY H 1 12 ALA H 2.800 . 3.100 2.677 2.064 3.181 0.081 29 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 11 GLY QA 1 12 ALA H 2.800 . 4.100 2.693 2.293 2.973 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 11 GLY QA 1 13 VAL H 5.000 . 6.500 4.120 3.416 4.882 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 11 GLY QA 1 14 PHE H 5.000 . 6.500 3.816 3.316 4.772 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 11 GLY QA 1 14 PHE QB 2.800 . 5.100 3.328 2.445 4.452 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 12 ALA H 1 13 VAL H 2.800 . 3.100 2.768 2.087 3.438 0.338 19 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 12 ALA HA 1 13 VAL H 3.900 . 4.300 3.520 2.973 3.612 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 12 ALA HA 1 14 PHE H 5.000 . 5.500 4.551 4.201 5.197 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 12 ALA HA 1 15 VAL HB 2.800 . 3.100 2.845 2.161 3.455 0.355 22 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 12 ALA HA 1 15 VAL MG1 5.000 . 6.500 4.020 3.441 4.439 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 12 ALA HA 1 15 VAL MG2 5.000 . 6.500 3.063 2.287 4.542 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 12 ALA HA 1 16 GLY H 5.000 . 5.500 4.257 2.289 5.214 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 12 ALA MB 1 13 VAL H 2.800 . 4.100 2.551 2.145 3.589 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 13 VAL H 1 14 PHE H 2.800 . 3.100 2.665 2.130 2.829 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 13 VAL HA 1 14 PHE H 3.900 . 4.300 3.572 3.534 3.603 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 13 VAL HA 1 15 VAL H 5.000 . 5.500 4.577 4.250 5.474 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 13 VAL HA 1 17 LEU H 5.000 . 5.500 4.396 3.863 5.048 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
52 1 13 VAL HB 1 14 PHE H 2.800 . 3.100 2.539 2.120 2.917 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 13 VAL MG1 1 14 PHE H 5.000 . 6.500 3.328 2.798 3.629 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
54 1 13 VAL MG2 1 14 PHE H 5.000 . 6.500 3.863 3.672 4.136 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 14 PHE H 1 15 VAL H 2.800 . 3.100 2.690 2.327 2.826 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 14 PHE H 1 16 GLY H 5.000 . 5.500 4.242 3.623 4.691 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 14 PHE HA 1 15 VAL H 3.900 . 4.300 3.580 3.542 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 14 PHE HA 1 16 GLY H 5.000 . 5.500 4.490 4.325 4.768 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 14 PHE HA 1 17 LEU H 3.900 . 4.300 3.440 3.128 3.782 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 14 PHE HA 1 17 LEU HB2 3.900 . 4.300 2.872 2.061 3.782 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 14 PHE HA 1 17 LEU HB3 3.900 . 4.300 3.244 2.304 4.222 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 14 PHE HA 1 17 LEU MD1 5.000 . 6.500 3.625 1.963 5.167 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 14 PHE HA 1 17 LEU MD2 5.000 . 6.500 3.892 2.852 5.076 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 14 PHE HA 1 18 VAL H 5.000 . 5.500 4.158 3.762 4.404 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 14 PHE QB 1 15 VAL H 3.900 . 5.300 2.504 2.231 2.787 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 14 PHE QD 1 15 VAL HA 5.000 . 7.500 3.703 3.238 4.352 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 14 PHE QD 1 15 VAL MG1 5.000 . 8.500 5.303 4.747 5.982 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 14 PHE QD 1 17 LEU MD1 5.000 . 8.500 4.660 3.054 5.898 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 14 PHE QD 1 17 LEU MD2 5.000 . 8.500 4.375 2.900 5.912 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 14 PHE QD 1 18 VAL MG2 3.900 . 7.300 2.768 2.105 3.756 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 14 PHE QE 1 18 VAL MG1 5.000 . 8.500 4.579 4.124 5.402 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 14 PHE QE 1 18 VAL MG2 5.000 . 8.500 2.750 2.433 3.343 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 15 VAL H 1 16 GLY H 2.800 . 3.100 2.760 2.657 2.893 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 15 VAL H 1 17 LEU H 5.000 . 5.500 4.158 3.999 4.327 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 15 VAL HA 1 16 GLY H 3.900 . 4.300 3.583 3.566 3.597 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 15 VAL HA 1 17 LEU H 5.000 . 5.500 4.459 4.310 4.593 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 15 VAL HA 1 18 VAL H 3.900 . 4.300 3.562 3.410 3.719 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 15 VAL HA 1 18 VAL HB 2.800 . 3.100 2.816 2.303 3.082 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 15 VAL HA 1 18 VAL MG1 5.000 . 6.500 4.057 3.576 4.297 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 15 VAL HA 1 18 VAL MG2 5.000 . 6.500 3.108 2.671 3.423 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 15 VAL HA 1 19 LEU H 5.000 . 5.500 4.315 3.808 4.567 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 15 VAL HB 1 16 GLY H 2.800 . 3.100 2.567 2.381 2.701 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 15 VAL MG1 1 16 GLY H 5.000 . 6.500 3.295 3.000 3.468 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 15 VAL MG2 1 16 GLY H 5.000 . 6.500 3.909 3.718 4.041 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 16 GLY H 1 17 LEU H 2.800 . 3.100 2.670 2.575 2.760 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
86 1 16 GLY H 1 18 VAL H 5.000 . 5.500 4.247 4.104 4.336 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 16 GLY HA2 1 17 LEU H 3.900 . 4.300 3.563 3.546 3.577 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 16 GLY HA2 1 19 LEU H 5.000 . 5.500 3.573 3.362 3.864 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 16 GLY HA2 1 19 LEU HB2 5.000 . 5.500 3.202 2.450 3.689 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 16 GLY HA2 1 19 LEU HB3 3.900 . 4.300 3.224 2.543 4.104 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 16 GLY HA3 1 17 LEU H 3.900 . 4.300 2.859 2.780 2.936 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 16 GLY HA3 1 19 LEU H 5.000 . 5.500 4.761 4.572 5.083 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 16 GLY HA3 1 19 LEU HB2 5.000 . 5.500 4.872 4.019 5.367 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 16 GLY HA3 1 19 LEU HB3 5.000 . 5.500 4.703 4.112 5.545 0.045 8 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 17 LEU H 1 18 VAL H 2.800 . 3.100 2.715 2.512 2.778 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 17 LEU HA 1 18 VAL H 3.900 . 4.300 3.587 3.569 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 17 LEU HA 1 20 LEU H 3.900 . 4.300 3.400 3.225 3.564 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 17 LEU HA 1 20 LEU HB2 2.800 . 3.100 2.878 2.115 3.222 0.122 26 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 17 LEU HA 1 20 LEU HB3 2.800 . 3.100 3.051 2.494 3.348 0.248 33 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 17 LEU HA 1 20 LEU QD 5.000 . 7.900 3.425 2.685 4.187 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 17 LEU HB2 1 18 VAL H 3.900 . 4.300 3.371 2.633 3.839 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 17 LEU HB3 1 18 VAL H 3.900 . 4.300 2.744 2.396 3.458 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 17 LEU MD1 1 18 VAL H 5.000 . 6.500 4.617 3.993 4.845 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 17 LEU MD2 1 18 VAL H 5.000 . 6.500 4.039 3.026 4.820 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 18 VAL H 1 19 LEU H 2.800 . 3.100 2.709 2.631 2.837 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 18 VAL H 1 20 LEU H 5.000 . 5.500 4.121 3.935 4.337 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 18 VAL HA 1 19 LEU H 5.000 . 5.500 3.569 3.554 3.598 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
108 1 18 VAL HA 1 21 THR H 3.900 . 4.300 3.571 3.250 4.008 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 18 VAL HA 1 21 THR HB 2.800 . 3.100 3.022 2.477 3.239 0.139 15 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 18 VAL HA 1 21 THR MG 5.000 . 6.500 4.131 2.098 4.645 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 18 VAL HB 1 19 LEU H 2.800 . 3.100 2.600 2.437 2.769 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 18 VAL MG2 1 19 LEU H 5.000 . 6.500 3.930 3.858 4.007 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 19 LEU H 1 20 LEU H 2.800 . 3.100 2.641 2.533 2.716 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
114 1 19 LEU H 1 21 THR H 5.000 . 5.500 4.189 3.956 4.414 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
115 1 19 LEU HA 1 20 LEU H 3.900 . 4.300 3.565 3.518 3.595 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
116 1 19 LEU HA 1 21 THR H 5.000 . 5.500 4.472 4.045 4.735 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
117 1 19 LEU HA 1 22 LEU H 3.900 . 4.300 3.594 3.272 4.384 0.084 26 0 "[ . 1 . 2 . 3 . 4]" 1
118 1 19 LEU HA 1 22 LEU HB2 5.000 . 5.500 3.203 2.260 5.841 0.341 36 0 "[ . 1 . 2 . 3 . 4]" 1
119 1 19 LEU HA 1 22 LEU HB3 5.000 . 5.500 3.729 2.645 5.853 0.353 36 0 "[ . 1 . 2 . 3 . 4]" 1
120 1 19 LEU HB2 1 20 LEU H 3.900 . 4.300 3.556 2.690 3.970 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
121 1 19 LEU HB3 1 20 LEU H 2.800 . 3.100 2.716 2.446 3.242 0.142 24 0 "[ . 1 . 2 . 3 . 4]" 1
122 1 19 LEU QD 1 20 LEU H 5.000 . 7.900 3.702 3.199 4.147 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
123 1 20 LEU H 1 21 THR H 2.800 . 3.100 2.671 2.450 2.868 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
124 1 20 LEU H 1 22 LEU H 5.000 . 5.500 4.103 3.877 4.573 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
125 1 20 LEU HA 1 21 THR H 3.900 . 4.300 3.571 3.533 3.591 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
126 1 20 LEU HA 1 22 LEU H 5.000 . 5.500 4.281 3.711 5.218 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
127 1 20 LEU HA 1 23 SER H 5.000 . 5.500 4.105 3.431 5.780 0.280 36 0 "[ . 1 . 2 . 3 . 4]" 1
128 1 20 LEU HB2 1 21 THR H 3.900 . 4.300 3.535 2.834 3.883 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
129 1 20 LEU HB3 1 21 THR H 3.900 . 4.300 2.667 2.387 2.970 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
130 1 20 LEU QD 1 21 THR H 5.000 . 7.900 3.800 3.246 4.202 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
131 1 20 LEU HG 1 21 THR H 5.000 . 5.500 4.618 4.126 5.120 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
132 1 21 THR H 1 22 LEU H 2.800 . 3.100 2.650 2.295 3.035 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
133 1 21 THR H 1 23 SER H 5.000 . 5.500 4.521 3.845 5.624 0.124 11 0 "[ . 1 . 2 . 3 . 4]" 1
134 1 21 THR HA 1 22 LEU H 3.900 . 4.300 3.496 2.908 3.606 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
135 1 21 THR HA 1 23 SER H 5.000 . 5.500 4.604 3.451 5.878 0.378 36 0 "[ . 1 . 2 . 3 . 4]" 1
136 1 21 THR HB 1 22 LEU H 3.900 . 4.300 2.988 2.298 4.195 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
137 1 21 THR MG 1 22 LEU H 5.000 . 6.500 3.628 2.281 4.301 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
138 1 22 LEU H 1 23 SER H 2.800 . 3.100 2.756 2.153 3.436 0.336 19 0 "[ . 1 . 2 . 3 . 4]" 1
139 1 22 LEU HA 1 23 SER H 3.900 . 4.300 3.454 2.297 3.618 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
140 1 22 LEU HB2 1 23 SER H 5.000 . 5.500 3.444 2.347 4.621 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
141 1 22 LEU HB3 1 23 SER H 3.900 . 4.300 2.992 1.989 4.372 0.072 39 0 "[ . 1 . 2 . 3 . 4]" 1
142 1 22 LEU QD 1 23 SER H 5.000 . 7.900 3.749 1.961 4.498 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
143 1 23 SER H 1 24 PRO HD2 5.000 . 5.500 4.478 2.921 5.212 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
144 1 23 SER H 1 24 PRO HD3 5.000 . 5.500 3.879 2.198 5.109 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
145 1 23 SER HA 1 24 PRO HD2 2.800 . 3.100 2.356 1.979 3.173 0.073 17 0 "[ . 1 . 2 . 3 . 4]" 1
146 1 23 SER HA 1 24 PRO HD3 2.800 . 3.100 2.447 2.090 3.129 0.029 4 0 "[ . 1 . 2 . 3 . 4]" 1
147 1 23 SER HA 1 24 PRO QG 5.000 . 6.500 3.994 3.823 4.409 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
148 1 24 PRO HA 1 25 HIS H 2.800 . 3.100 2.490 2.219 3.508 0.408 15 0 "[ . 1 . 2 . 3 . 4]" 1
149 1 24 PRO HB2 1 25 HIS H 5.000 . 5.500 3.834 2.192 4.410 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
150 1 24 PRO HB3 1 25 HIS H 5.000 . 5.500 4.295 3.314 4.735 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
151 1 24 PRO HD3 1 25 HIS H 5.000 . 5.500 5.197 3.841 5.639 0.139 25 0 "[ . 1 . 2 . 3 . 4]" 1
152 1 24 PRO QG 1 25 HIS H 5.000 . 6.500 4.509 2.528 4.875 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
153 1 25 HIS H 1 26 TYR H 2.800 . 3.100 2.684 2.047 3.218 0.118 9 0 "[ . 1 . 2 . 3 . 4]" 1
154 1 25 HIS HB2 1 26 TYR H 5.000 . 5.500 3.846 2.205 4.685 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
155 1 25 HIS HB3 1 26 TYR H 5.000 . 5.500 3.801 2.273 4.682 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
156 1 26 TYR HA 1 27 LYS H 3.900 . 4.300 2.557 2.194 3.600 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
157 1 26 TYR HB2 1 27 LYS H 5.000 . 5.500 4.119 2.713 4.692 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
158 1 26 TYR HB3 1 27 LYS H 5.000 . 5.500 3.715 2.025 4.412 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
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