NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
405839 |
1xc0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xc0
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 234
_Distance_constraint_stats_list.Viol_count 377
_Distance_constraint_stats_list.Viol_total 1005.126
_Distance_constraint_stats_list.Viol_max 0.348
_Distance_constraint_stats_list.Viol_rms 0.0446
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.1333
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PHE 6.304 0.271 8 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 4.924 0.271 8 0 "[ . 1 . 2]"
1 6 ILE 6.125 0.291 10 0 "[ . 1 . 2]"
1 7 PRO 5.197 0.291 10 0 "[ . 1 . 2]"
1 8 LYS 0.091 0.042 20 0 "[ . 1 . 2]"
1 9 ILE 9.283 0.311 13 0 "[ . 1 . 2]"
1 10 ILE 13.198 0.311 13 0 "[ . 1 . 2]"
1 11 SER 2.354 0.188 10 0 "[ . 1 . 2]"
1 12 SER 2.212 0.166 19 0 "[ . 1 . 2]"
1 13 PRO 3.710 0.233 18 0 "[ . 1 . 2]"
1 14 LEU 4.925 0.215 8 0 "[ . 1 . 2]"
1 15 PHE 0.163 0.051 14 0 "[ . 1 . 2]"
1 16 LYS 1.841 0.118 6 0 "[ . 1 . 2]"
1 17 THR 2.484 0.118 6 0 "[ . 1 . 2]"
1 18 LEU 2.594 0.117 20 0 "[ . 1 . 2]"
1 19 LEU 2.195 0.117 20 0 "[ . 1 . 2]"
1 20 SER 4.374 0.236 9 0 "[ . 1 . 2]"
1 21 ALA 10.959 0.348 10 0 "[ . 1 . 2]"
1 22 VAL 8.268 0.348 10 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 1.750 0.114 20 0 "[ . 1 . 2]"
1 26 LEU 0.404 0.167 1 0 "[ . 1 . 2]"
1 27 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.454 0.117 2 0 "[ . 1 . 2]"
1 29 SER 0.067 0.066 6 0 "[ . 1 . 2]"
1 30 GLY 1.491 0.236 8 0 "[ . 1 . 2]"
1 31 GLY 0.393 0.117 2 0 "[ . 1 . 2]"
1 32 GLN 1.148 0.236 8 0 "[ . 1 . 2]"
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 GLY QA 1 2 PHE H 4.000 . 5.000 2.340 2.282 2.355 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 PHE H 4.000 . 5.000 4.248 4.207 4.275 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 2 PHE QB 4.000 . 5.000 3.607 3.584 3.648 . 0 0 "[ . 1 . 2]" 1
4 1 2 PHE HA 1 3 PHE H 3.300 . 5.000 3.618 3.611 3.627 . 0 0 "[ . 1 . 2]" 1
5 1 2 PHE QB 1 3 PHE H 3.300 . 5.000 2.039 1.989 2.064 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE QB 1 3 PHE QD 3.300 . 5.000 1.893 1.848 1.962 . 0 0 "[ . 1 . 2]" 1
7 1 2 PHE HA 1 2 PHE QD 3.300 . 5.000 1.958 1.943 1.983 . 0 0 "[ . 1 . 2]" 1
8 1 2 PHE QB 1 4 ALA H 4.000 . 5.000 3.562 3.529 3.611 . 0 0 "[ . 1 . 2]" 1
9 1 2 PHE QB 1 3 PHE HZ 4.000 . 5.000 4.446 4.434 4.473 . 0 0 "[ . 1 . 2]" 1
10 1 2 PHE QD 1 3 PHE QE 4.000 . 5.000 2.202 2.163 2.255 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE HA 1 4 ALA H 4.000 . 5.000 3.598 3.593 3.601 . 0 0 "[ . 1 . 2]" 1
12 1 2 PHE H 1 3 PHE HA 4.000 . 5.000 4.189 4.167 4.230 . 0 0 "[ . 1 . 2]" 1
13 1 2 PHE QD 1 3 PHE HA 4.000 . 5.000 4.232 4.186 4.263 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE H 1 3 PHE QD 4.000 . 5.000 2.520 2.462 2.577 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE H 1 3 PHE HZ 4.000 . 5.000 5.024 5.015 5.036 0.036 13 0 "[ . 1 . 2]" 1
16 1 3 PHE QB 1 6 ILE H 4.000 . 5.000 4.934 4.924 4.957 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE QB 1 4 ALA MB 4.000 . 5.000 3.238 3.100 3.291 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE H 1 3 PHE QB 2.700 . 3.300 3.038 3.033 3.043 . 0 0 "[ . 1 . 2]" 1
19 1 2 PHE H 1 3 PHE QB 3.300 . 5.000 4.790 4.783 4.795 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE QB 1 4 ALA H 4.000 . 5.000 3.328 3.316 3.357 . 0 0 "[ . 1 . 2]" 1
21 1 2 PHE H 1 3 PHE QD 4.000 . 5.000 4.251 4.205 4.298 . 0 0 "[ . 1 . 2]" 1
22 1 3 PHE H 1 3 PHE QE 4.000 . 5.000 3.806 3.776 3.836 . 0 0 "[ . 1 . 2]" 1
23 1 4 ALA HA 1 5 LEU H 3.300 . 5.000 3.575 3.568 3.581 . 0 0 "[ . 1 . 2]" 1
24 1 4 ALA HA 1 6 ILE H 4.000 . 5.000 4.567 4.428 4.683 . 0 0 "[ . 1 . 2]" 1
25 1 4 ALA HA 1 7 PRO QD 4.000 . 5.000 4.515 4.481 4.605 . 0 0 "[ . 1 . 2]" 1
26 1 4 ALA H 1 4 ALA MB 2.700 . 3.300 2.696 2.647 2.736 . 0 0 "[ . 1 . 2]" 1
27 1 3 PHE H 1 4 ALA MB 4.000 . 5.000 4.227 4.168 4.245 . 0 0 "[ . 1 . 2]" 1
28 1 3 PHE QE 1 4 ALA MB 4.000 . 5.000 2.871 2.811 3.114 . 0 0 "[ . 1 . 2]" 1
29 1 5 LEU H 1 5 LEU HA 2.700 . 3.300 2.974 2.966 2.986 . 0 0 "[ . 1 . 2]" 1
30 1 4 ALA H 1 5 LEU HA 4.000 . 5.000 4.544 4.486 4.604 . 0 0 "[ . 1 . 2]" 1
31 1 5 LEU HA 1 6 ILE H 4.000 . 5.000 3.395 3.380 3.414 . 0 0 "[ . 1 . 2]" 1
32 1 5 LEU H 1 5 LEU QB 2.700 . 3.300 2.617 2.537 2.781 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU QB 1 6 ILE H 4.000 . 5.000 3.845 3.823 3.865 . 0 0 "[ . 1 . 2]" 1
34 1 5 LEU H 1 5 LEU QD 4.000 . 5.000 2.908 2.814 2.984 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU QD 1 6 ILE H 4.000 . 5.000 3.324 3.065 3.426 . 0 0 "[ . 1 . 2]" 1
36 1 5 LEU QD 1 8 LYS H 4.000 . 5.000 3.150 3.000 3.274 . 0 0 "[ . 1 . 2]" 1
37 1 3 PHE H 1 5 LEU HG 4.000 . 5.000 5.246 5.188 5.271 0.271 8 0 "[ . 1 . 2]" 1
38 1 6 ILE H 1 6 ILE HA 2.700 . 3.300 2.752 2.735 2.763 . 0 0 "[ . 1 . 2]" 1
39 1 6 ILE HA 1 6 ILE QG 2.700 . 3.300 2.423 2.261 2.464 . 0 0 "[ . 1 . 2]" 1
40 1 6 ILE HA 1 10 ILE H 4.000 . 5.000 4.439 4.224 5.020 0.020 13 0 "[ . 1 . 2]" 1
41 1 6 ILE HA 1 9 ILE H 4.000 . 5.000 3.423 3.189 4.135 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE HA 1 8 LYS H 3.300 . 5.000 3.891 3.823 3.987 . 0 0 "[ . 1 . 2]" 1
43 1 3 PHE QE 1 6 ILE HA 4.000 . 5.000 2.997 2.862 3.126 . 0 0 "[ . 1 . 2]" 1
44 1 3 PHE H 1 6 ILE HA 4.000 . 5.000 5.014 4.840 5.121 0.121 13 0 "[ . 1 . 2]" 1
45 1 6 ILE H 1 6 ILE HB 3.300 . 5.000 2.607 2.424 2.650 . 0 0 "[ . 1 . 2]" 1
46 1 3 PHE H 1 6 ILE HB 4.000 . 5.000 3.066 2.868 3.195 . 0 0 "[ . 1 . 2]" 1
47 1 6 ILE H 1 6 ILE QG 3.300 . 5.000 1.855 1.789 2.141 0.011 5 0 "[ . 1 . 2]" 1
48 1 5 LEU H 1 6 ILE QG 4.000 . 5.000 3.418 3.334 3.560 . 0 0 "[ . 1 . 2]" 1
49 1 3 PHE QE 1 6 ILE QG 4.000 . 5.000 3.077 2.840 3.245 . 0 0 "[ . 1 . 2]" 1
50 1 7 PRO HA 1 8 LYS H 4.000 . 5.000 3.478 3.340 3.505 . 0 0 "[ . 1 . 2]" 1
51 1 7 PRO HA 1 10 ILE H 4.000 . 5.000 3.940 3.780 4.076 . 0 0 "[ . 1 . 2]" 1
52 1 7 PRO HA 1 10 ILE QG 3.300 . 5.000 2.549 2.346 2.798 . 0 0 "[ . 1 . 2]" 1
53 1 7 PRO QB 1 8 LYS H 4.000 . 5.000 3.589 3.522 3.831 . 0 0 "[ . 1 . 2]" 1
54 1 6 ILE H 1 7 PRO QG 4.000 . 5.000 4.371 4.321 4.417 . 0 0 "[ . 1 . 2]" 1
55 1 6 ILE MD 1 7 PRO QG 4.000 . 5.000 3.491 3.325 3.547 . 0 0 "[ . 1 . 2]" 1
56 1 5 LEU H 1 7 PRO QD 4.000 . 5.000 3.603 3.528 3.712 . 0 0 "[ . 1 . 2]" 1
57 1 6 ILE H 1 7 PRO QD 4.000 . 5.000 2.448 2.379 2.493 . 0 0 "[ . 1 . 2]" 1
58 1 7 PRO QD 1 8 LYS QD 4.000 . 5.000 3.051 2.022 3.885 . 0 0 "[ . 1 . 2]" 1
59 1 6 ILE QG 1 7 PRO QD 4.000 . 5.000 1.540 1.509 1.565 0.291 10 0 "[ . 1 . 2]" 1
60 1 6 ILE HB 1 7 PRO QD 3.300 . 5.000 3.658 3.468 3.710 . 0 0 "[ . 1 . 2]" 1
61 1 7 PRO QB 1 7 PRO QD 3.300 . 5.000 2.795 2.726 3.005 . 0 0 "[ . 1 . 2]" 1
62 1 7 PRO QD 1 8 LYS H 4.000 . 5.000 2.702 2.238 2.819 . 0 0 "[ . 1 . 2]" 1
63 1 7 PRO QD 1 9 ILE H 4.000 . 5.000 4.216 4.019 4.340 . 0 0 "[ . 1 . 2]" 1
64 1 7 PRO QB 1 10 ILE MD 3.300 . 5.000 3.462 3.293 3.616 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS HA 1 9 ILE H 3.300 . 5.000 3.528 3.493 3.584 . 0 0 "[ . 1 . 2]" 1
66 1 8 LYS HA 1 11 SER H 3.300 . 5.000 3.623 3.421 3.708 . 0 0 "[ . 1 . 2]" 1
67 1 8 LYS HA 1 8 LYS QE 4.000 . 5.000 3.287 1.758 4.484 0.042 20 0 "[ . 1 . 2]" 1
68 1 8 LYS HA 1 9 ILE HA 4.000 . 5.000 4.852 4.795 4.888 . 0 0 "[ . 1 . 2]" 1
69 1 8 LYS H 1 8 LYS QD 3.300 . 5.000 2.504 2.181 2.968 . 0 0 "[ . 1 . 2]" 1
70 1 8 LYS H 1 8 LYS QB 3.300 . 5.000 2.284 2.093 2.529 . 0 0 "[ . 1 . 2]" 1
71 1 8 LYS QB 1 9 ILE H 3.300 . 5.000 2.744 2.618 2.901 . 0 0 "[ . 1 . 2]" 1
72 1 8 LYS QB 1 10 ILE H 4.000 . 5.000 4.567 4.522 4.642 . 0 0 "[ . 1 . 2]" 1
73 1 8 LYS QB 1 11 SER QB 4.000 . 5.000 3.750 3.608 3.860 . 0 0 "[ . 1 . 2]" 1
74 1 8 LYS QE 1 9 ILE H 4.000 . 5.000 4.490 4.388 4.671 . 0 0 "[ . 1 . 2]" 1
75 1 8 LYS H 1 9 ILE HA 4.000 . 5.000 4.871 4.831 4.977 . 0 0 "[ . 1 . 2]" 1
76 1 9 ILE HA 1 10 ILE H 4.000 . 5.000 3.524 3.514 3.533 . 0 0 "[ . 1 . 2]" 1
77 1 9 ILE HA 1 11 SER H 4.000 . 5.000 3.359 3.309 3.485 . 0 0 "[ . 1 . 2]" 1
78 1 9 ILE HA 1 12 SER H 4.000 . 5.000 5.111 5.076 5.166 0.166 19 0 "[ . 1 . 2]" 1
79 1 9 ILE H 1 9 ILE MD 4.000 . 5.000 4.036 3.022 4.123 . 0 0 "[ . 1 . 2]" 1
80 1 9 ILE MD 1 10 ILE H 3.300 . 5.000 3.896 2.042 4.162 . 0 0 "[ . 1 . 2]" 1
81 1 9 ILE H 1 9 ILE QG 4.000 . 5.000 2.558 1.632 2.723 0.168 13 0 "[ . 1 . 2]" 1
82 1 9 ILE QG 1 10 ILE H 4.000 . 5.000 2.186 1.983 2.791 . 0 0 "[ . 1 . 2]" 1
83 1 9 ILE MD 1 11 SER H 4.000 . 5.000 4.078 4.027 4.127 . 0 0 "[ . 1 . 2]" 1
84 1 9 ILE H 1 9 ILE HB 3.300 . 5.000 2.189 2.032 3.603 . 0 0 "[ . 1 . 2]" 1
85 1 9 ILE HB 1 10 ILE H 3.300 . 5.000 3.610 3.545 3.940 . 0 0 "[ . 1 . 2]" 1
86 1 9 ILE HB 1 11 SER H 4.000 . 5.000 5.118 5.000 5.188 0.188 10 0 "[ . 1 . 2]" 1
87 1 9 ILE H 1 10 ILE HA 4.000 . 5.000 5.227 5.159 5.311 0.311 13 0 "[ . 1 . 2]" 1
88 1 10 ILE HA 1 11 SER H 3.300 . 5.000 3.128 3.101 3.155 . 0 0 "[ . 1 . 2]" 1
89 1 10 ILE HA 1 12 SER H 4.000 . 5.000 3.527 3.343 3.630 . 0 0 "[ . 1 . 2]" 1
90 1 10 ILE HA 1 14 LEU H 4.000 . 5.000 4.762 4.222 5.026 0.026 4 0 "[ . 1 . 2]" 1
91 1 10 ILE H 1 10 ILE MD 4.000 . 5.000 3.267 2.063 3.476 . 0 0 "[ . 1 . 2]" 1
92 1 10 ILE QG 1 11 SER H 4.000 . 5.000 3.281 3.193 3.738 . 0 0 "[ . 1 . 2]" 1
93 1 10 ILE H 1 10 ILE HB 3.300 . 5.000 3.620 3.606 3.637 . 0 0 "[ . 1 . 2]" 1
94 1 10 ILE HB 1 11 SER H 3.300 . 5.000 4.481 4.358 4.513 . 0 0 "[ . 1 . 2]" 1
95 1 10 ILE H 1 10 ILE QG 3.300 . 5.000 1.732 1.676 1.860 0.124 17 0 "[ . 1 . 2]" 1
96 1 11 SER HA 1 12 SER H 3.300 . 5.000 3.548 3.518 3.563 . 0 0 "[ . 1 . 2]" 1
97 1 11 SER H 1 11 SER QB 3.300 . 5.000 2.242 2.139 2.588 . 0 0 "[ . 1 . 2]" 1
98 1 11 SER QB 1 15 PHE H 4.000 . 5.000 4.282 4.152 4.538 . 0 0 "[ . 1 . 2]" 1
99 1 11 SER QB 1 12 SER H 4.000 . 5.000 2.731 2.530 3.421 . 0 0 "[ . 1 . 2]" 1
100 1 12 SER HA 1 15 PHE H 3.300 . 5.000 4.732 4.628 4.846 . 0 0 "[ . 1 . 2]" 1
101 1 12 SER HA 1 14 LEU H 4.000 . 5.000 3.878 3.849 3.939 . 0 0 "[ . 1 . 2]" 1
102 1 12 SER HA 1 13 PRO QD 4.000 . 5.000 3.525 3.519 3.529 . 0 0 "[ . 1 . 2]" 1
103 1 12 SER H 1 12 SER QB 3.300 . 5.000 2.037 1.943 2.088 . 0 0 "[ . 1 . 2]" 1
104 1 11 SER H 1 12 SER QB 4.000 . 5.000 4.398 4.341 4.432 . 0 0 "[ . 1 . 2]" 1
105 1 13 PRO HA 1 14 LEU H 4.000 . 5.000 3.084 2.881 3.238 . 0 0 "[ . 1 . 2]" 1
106 1 13 PRO HA 1 14 LEU HA 4.000 . 5.000 4.508 4.470 4.536 . 0 0 "[ . 1 . 2]" 1
107 1 10 ILE HB 1 13 PRO HA 4.000 . 5.000 5.185 5.151 5.233 0.233 18 0 "[ . 1 . 2]" 1
108 1 13 PRO HA 1 13 PRO QD 3.300 . 5.000 3.491 3.477 3.505 . 0 0 "[ . 1 . 2]" 1
109 1 13 PRO QD 1 15 PHE H 4.000 . 5.000 4.322 4.279 4.351 . 0 0 "[ . 1 . 2]" 1
110 1 14 LEU HA 1 16 LYS H 4.000 . 5.000 4.850 4.712 4.920 . 0 0 "[ . 1 . 2]" 1
111 1 14 LEU HA 1 17 THR HB 4.000 . 5.000 3.147 2.900 3.232 . 0 0 "[ . 1 . 2]" 1
112 1 14 LEU HA 1 18 LEU H 4.000 . 5.000 4.788 4.724 4.819 . 0 0 "[ . 1 . 2]" 1
113 1 14 LEU QB 1 15 PHE H 3.300 . 5.000 2.033 1.970 2.118 . 0 0 "[ . 1 . 2]" 1
114 1 10 ILE H 1 14 LEU QB 4.000 . 5.000 4.258 4.210 4.303 . 0 0 "[ . 1 . 2]" 1
115 1 10 ILE H 1 14 LEU HG 4.000 . 5.000 5.172 5.124 5.215 0.215 8 0 "[ . 1 . 2]" 1
116 1 14 LEU H 1 14 LEU HG 4.000 . 5.000 5.065 4.899 5.168 0.168 12 0 "[ . 1 . 2]" 1
117 1 14 LEU H 1 14 LEU QD 3.300 . 5.000 3.681 3.541 3.727 . 0 0 "[ . 1 . 2]" 1
118 1 15 PHE HA 1 16 LYS H 4.000 . 5.000 3.597 3.584 3.607 . 0 0 "[ . 1 . 2]" 1
119 1 15 PHE HA 1 18 LEU H 3.300 . 5.000 2.993 2.964 3.026 . 0 0 "[ . 1 . 2]" 1
120 1 15 PHE HA 1 19 LEU H 4.000 . 5.000 3.824 3.776 3.875 . 0 0 "[ . 1 . 2]" 1
121 1 15 PHE QB 1 19 LEU H 3.300 . 5.000 4.332 4.300 4.363 . 0 0 "[ . 1 . 2]" 1
122 1 12 SER H 1 15 PHE QB 4.000 . 5.000 4.256 4.204 4.294 . 0 0 "[ . 1 . 2]" 1
123 1 15 PHE QB 1 18 LEU QB 4.000 . 5.000 4.028 3.912 4.131 . 0 0 "[ . 1 . 2]" 1
124 1 15 PHE QB 1 18 LEU H 3.300 . 5.000 4.554 4.525 4.572 . 0 0 "[ . 1 . 2]" 1
125 1 15 PHE QB 1 17 THR H 4.000 . 5.000 4.244 4.230 4.268 . 0 0 "[ . 1 . 2]" 1
126 1 15 PHE QB 1 16 LYS H 2.700 . 3.300 2.505 2.439 2.539 . 0 0 "[ . 1 . 2]" 1
127 1 15 PHE QB 1 16 LYS QB 4.000 . 5.000 3.845 3.759 3.879 . 0 0 "[ . 1 . 2]" 1
128 1 15 PHE QB 1 16 LYS QD 4.000 . 5.000 4.097 4.053 4.167 . 0 0 "[ . 1 . 2]" 1
129 1 14 LEU QB 1 15 PHE QB 4.000 . 5.000 3.539 3.476 3.620 . 0 0 "[ . 1 . 2]" 1
130 1 16 LYS HA 1 17 THR H 4.000 . 5.000 3.474 3.467 3.488 . 0 0 "[ . 1 . 2]" 1
131 1 16 LYS HA 1 19 LEU H 3.300 . 5.000 3.159 2.997 3.227 . 0 0 "[ . 1 . 2]" 1
132 1 16 LYS HA 1 20 SER H 4.000 . 5.000 3.586 3.445 3.671 . 0 0 "[ . 1 . 2]" 1
133 1 16 LYS QB 1 19 LEU H 3.300 . 5.000 4.684 4.624 4.716 . 0 0 "[ . 1 . 2]" 1
134 1 16 LYS QB 1 17 THR H 3.300 . 5.000 3.508 3.480 3.559 . 0 0 "[ . 1 . 2]" 1
135 1 15 PHE H 1 16 LYS QD 3.300 . 5.000 3.621 3.560 3.775 . 0 0 "[ . 1 . 2]" 1
136 1 16 LYS QD 1 19 LEU H 3.300 . 5.000 4.396 4.356 4.530 . 0 0 "[ . 1 . 2]" 1
137 1 16 LYS QD 1 20 SER H 3.300 . 5.000 4.550 4.522 4.605 . 0 0 "[ . 1 . 2]" 1
138 1 16 LYS H 1 16 LYS QD 3.300 . 5.000 2.203 2.108 2.259 . 0 0 "[ . 1 . 2]" 1
139 1 16 LYS QD 1 17 THR H 3.300 . 5.000 1.709 1.682 1.814 0.118 6 0 "[ . 1 . 2]" 1
140 1 16 LYS QD 1 18 LEU H 4.000 . 5.000 3.718 3.675 3.831 . 0 0 "[ . 1 . 2]" 1
141 1 14 LEU H 1 16 LYS QG 4.000 . 5.000 4.484 4.412 4.555 . 0 0 "[ . 1 . 2]" 1
142 1 16 LYS QG 1 17 THR H 4.000 . 5.000 3.211 3.175 3.328 . 0 0 "[ . 1 . 2]" 1
143 1 16 LYS H 1 16 LYS QG 4.000 . 5.000 3.630 3.602 3.659 . 0 0 "[ . 1 . 2]" 1
144 1 16 LYS QG 1 20 SER H 4.000 . 5.000 4.150 4.062 4.181 . 0 0 "[ . 1 . 2]" 1
145 1 17 THR HA 1 21 ALA H 4.000 . 5.000 3.785 3.755 3.871 . 0 0 "[ . 1 . 2]" 1
146 1 17 THR HA 1 20 SER H 3.300 . 5.000 2.957 2.901 3.055 . 0 0 "[ . 1 . 2]" 1
147 1 17 THR H 1 17 THR HB 2.700 . 3.300 2.103 2.090 2.125 . 0 0 "[ . 1 . 2]" 1
148 1 15 PHE H 1 17 THR HB 4.000 . 5.000 4.945 4.877 5.051 0.051 14 0 "[ . 1 . 2]" 1
149 1 17 THR HB 1 18 LEU H 4.000 . 5.000 2.674 2.518 3.239 . 0 0 "[ . 1 . 2]" 1
150 1 16 LYS H 1 17 THR HB 4.000 . 5.000 4.647 4.567 4.684 . 0 0 "[ . 1 . 2]" 1
151 1 17 THR HB 1 19 LEU H 3.300 . 5.000 4.570 4.445 5.025 0.025 10 0 "[ . 1 . 2]" 1
152 1 17 THR H 1 17 THR HG1 3.300 . 5.000 3.136 2.836 3.219 . 0 0 "[ . 1 . 2]" 1
153 1 17 THR HG1 1 19 LEU H 3.300 . 5.000 4.239 3.983 4.315 . 0 0 "[ . 1 . 2]" 1
154 1 17 THR HG1 1 21 ALA H 4.000 . 5.000 3.896 3.857 3.978 . 0 0 "[ . 1 . 2]" 1
155 1 17 THR H 1 18 LEU HA 4.000 . 5.000 5.022 5.010 5.036 0.036 10 0 "[ . 1 . 2]" 1
156 1 18 LEU HA 1 19 LEU H 3.300 . 5.000 3.509 3.494 3.538 . 0 0 "[ . 1 . 2]" 1
157 1 18 LEU HA 1 21 ALA H 3.300 . 5.000 3.248 3.157 3.321 . 0 0 "[ . 1 . 2]" 1
158 1 18 LEU HA 1 22 VAL H 4.000 . 5.000 3.956 3.834 4.128 . 0 0 "[ . 1 . 2]" 1
159 1 18 LEU H 1 18 LEU QB 3.300 . 5.000 2.128 2.031 2.190 . 0 0 "[ . 1 . 2]" 1
160 1 18 LEU QB 1 19 LEU H 3.300 . 5.000 2.708 2.542 2.847 . 0 0 "[ . 1 . 2]" 1
161 1 18 LEU H 1 18 LEU QD 4.000 . 5.000 3.392 3.123 3.530 . 0 0 "[ . 1 . 2]" 1
162 1 18 LEU QD 1 21 ALA H 4.000 . 5.000 3.814 3.771 3.892 . 0 0 "[ . 1 . 2]" 1
163 1 18 LEU H 1 19 LEU HA 4.000 . 5.000 5.108 5.095 5.117 0.117 20 0 "[ . 1 . 2]" 1
164 1 19 LEU HA 1 23 GLY H 4.000 . 5.000 3.620 3.453 3.786 . 0 0 "[ . 1 . 2]" 1
165 1 19 LEU HA 1 20 SER H 4.000 . 5.000 3.594 3.583 3.606 . 0 0 "[ . 1 . 2]" 1
166 1 19 LEU HA 1 21 ALA H 3.300 . 5.000 4.094 4.031 4.176 . 0 0 "[ . 1 . 2]" 1
167 1 19 LEU HA 1 22 VAL H 4.000 . 5.000 3.056 2.985 3.143 . 0 0 "[ . 1 . 2]" 1
168 1 19 LEU QB 1 22 VAL H 3.300 . 5.000 4.595 4.580 4.609 . 0 0 "[ . 1 . 2]" 1
169 1 19 LEU QB 1 23 GLY H 4.000 . 5.000 4.361 4.291 4.401 . 0 0 "[ . 1 . 2]" 1
170 1 19 LEU QB 1 20 SER H 3.300 . 5.000 2.474 2.393 2.605 . 0 0 "[ . 1 . 2]" 1
171 1 19 LEU QB 1 22 VAL HB 4.000 . 5.000 4.532 4.492 4.576 . 0 0 "[ . 1 . 2]" 1
172 1 19 LEU H 1 19 LEU QD 4.000 . 5.000 2.971 2.343 3.207 . 0 0 "[ . 1 . 2]" 1
173 1 20 SER H 1 20 SER HA 2.700 . 3.300 2.883 2.879 2.888 . 0 0 "[ . 1 . 2]" 1
174 1 20 SER HA 1 23 GLY H 3.300 . 5.000 3.334 3.184 3.488 . 0 0 "[ . 1 . 2]" 1
175 1 20 SER HA 1 24 SER H 4.000 . 5.000 4.358 4.247 4.461 . 0 0 "[ . 1 . 2]" 1
176 1 20 SER H 1 20 SER QB 2.700 . 3.300 2.220 2.058 2.358 . 0 0 "[ . 1 . 2]" 1
177 1 20 SER QB 1 21 ALA H 3.300 . 5.000 2.637 2.555 3.358 . 0 0 "[ . 1 . 2]" 1
178 1 20 SER H 1 21 ALA HA 3.300 . 5.000 5.219 5.202 5.236 0.236 9 0 "[ . 1 . 2]" 1
179 1 21 ALA HA 1 22 VAL H 4.000 . 5.000 3.521 3.514 3.530 . 0 0 "[ . 1 . 2]" 1
180 1 21 ALA HA 1 23 GLY H 4.000 . 5.000 4.485 4.415 4.532 . 0 0 "[ . 1 . 2]" 1
181 1 21 ALA HA 1 24 SER H 4.000 . 5.000 3.554 3.489 3.627 . 0 0 "[ . 1 . 2]" 1
182 1 21 ALA HA 1 25 ALA H 4.000 . 5.000 4.409 4.239 4.638 . 0 0 "[ . 1 . 2]" 1
183 1 21 ALA HA 1 22 VAL HB 3.300 . 5.000 5.329 5.311 5.348 0.348 10 0 "[ . 1 . 2]" 1
184 1 20 SER HA 1 21 ALA HA 4.000 . 5.000 4.850 4.837 4.873 . 0 0 "[ . 1 . 2]" 1
185 1 21 ALA MB 1 23 GLY H 4.000 . 5.000 4.313 4.277 4.350 . 0 0 "[ . 1 . 2]" 1
186 1 21 ALA MB 1 22 VAL H 2.700 . 3.300 2.329 2.240 2.459 . 0 0 "[ . 1 . 2]" 1
187 1 22 VAL HA 1 23 GLY H 4.000 . 5.000 3.546 3.539 3.550 . 0 0 "[ . 1 . 2]" 1
188 1 22 VAL HA 1 26 LEU H 4.000 . 5.000 3.522 3.258 3.650 . 0 0 "[ . 1 . 2]" 1
189 1 22 VAL HA 1 25 ALA H 3.300 . 5.000 2.768 2.717 2.818 . 0 0 "[ . 1 . 2]" 1
190 1 22 VAL H 1 22 VAL HB 2.700 . 3.300 1.866 1.849 1.883 . 0 0 "[ . 1 . 2]" 1
191 1 22 VAL H 1 22 VAL QG 3.300 . 5.000 2.759 2.742 2.779 . 0 0 "[ . 1 . 2]" 1
192 1 22 VAL HB 1 23 GLY H 3.300 . 5.000 3.164 3.107 3.227 . 0 0 "[ . 1 . 2]" 1
193 1 22 VAL QG 1 23 GLY H 3.300 . 5.000 1.987 1.936 2.051 . 0 0 "[ . 1 . 2]" 1
194 1 22 VAL HB 1 24 SER H 4.000 . 5.000 4.877 4.816 4.934 . 0 0 "[ . 1 . 2]" 1
195 1 22 VAL HB 1 25 ALA H 4.000 . 5.000 5.084 5.037 5.114 0.114 20 0 "[ . 1 . 2]" 1
196 1 22 VAL QG 1 24 SER H 4.000 . 5.000 3.800 3.775 3.810 . 0 0 "[ . 1 . 2]" 1
197 1 22 VAL QG 1 25 ALA H 4.000 . 5.000 3.794 3.733 3.832 . 0 0 "[ . 1 . 2]" 1
198 1 22 VAL QG 1 26 LEU H 4.000 . 5.000 3.584 3.401 3.674 . 0 0 "[ . 1 . 2]" 1
199 1 23 GLY QA 1 24 SER H 2.700 . 3.300 2.857 2.839 2.874 . 0 0 "[ . 1 . 2]" 1
200 1 23 GLY QA 1 26 LEU H 4.000 . 5.000 3.574 3.493 3.672 . 0 0 "[ . 1 . 2]" 1
201 1 23 GLY QA 1 27 SER H 4.000 . 5.000 3.098 2.941 3.234 . 0 0 "[ . 1 . 2]" 1
202 1 23 GLY QA 1 24 SER HA 4.000 . 5.000 4.075 4.061 4.086 . 0 0 "[ . 1 . 2]" 1
203 1 24 SER H 1 24 SER HA 2.700 . 3.300 2.989 2.982 2.995 . 0 0 "[ . 1 . 2]" 1
204 1 24 SER HA 1 25 ALA H 4.000 . 5.000 3.482 3.465 3.500 . 0 0 "[ . 1 . 2]" 1
205 1 24 SER HA 1 27 SER H 3.300 . 5.000 3.780 3.600 3.968 . 0 0 "[ . 1 . 2]" 1
206 1 24 SER HA 1 28 SER H 4.000 . 5.000 2.611 2.317 2.863 . 0 0 "[ . 1 . 2]" 1
207 1 24 SER QB 1 25 ALA H 3.300 . 5.000 2.969 2.746 3.539 . 0 0 "[ . 1 . 2]" 1
208 1 25 ALA H 1 25 ALA HA 2.700 . 3.300 2.971 2.950 2.985 . 0 0 "[ . 1 . 2]" 1
209 1 25 ALA HA 1 26 LEU H 4.000 . 5.000 3.456 3.428 3.476 . 0 0 "[ . 1 . 2]" 1
210 1 25 ALA HA 1 28 SER H 3.300 . 5.000 4.260 3.939 4.464 . 0 0 "[ . 1 . 2]" 1
211 1 25 ALA HA 1 29 SER H 4.000 . 5.000 3.509 2.567 5.066 0.066 6 0 "[ . 1 . 2]" 1
212 1 24 SER H 1 25 ALA MB 3.300 . 5.000 3.775 3.669 3.846 . 0 0 "[ . 1 . 2]" 1
213 1 25 ALA MB 1 26 LEU H 3.300 . 5.000 2.835 2.725 2.989 . 0 0 "[ . 1 . 2]" 1
214 1 26 LEU H 1 26 LEU HA 2.700 . 3.300 2.990 2.985 3.000 . 0 0 "[ . 1 . 2]" 1
215 1 26 LEU HA 1 27 SER H 3.300 . 5.000 3.562 3.539 3.592 . 0 0 "[ . 1 . 2]" 1
216 1 26 LEU HA 1 28 SER H 4.000 . 5.000 4.786 4.555 5.033 0.033 14 0 "[ . 1 . 2]" 1
217 1 26 LEU HA 1 30 GLY H 4.000 . 5.000 4.472 3.275 5.167 0.167 1 0 "[ . 1 . 2]" 1
218 1 26 LEU QB 1 28 SER H 3.300 . 5.000 4.522 4.469 4.589 . 0 0 "[ . 1 . 2]" 1
219 1 26 LEU QB 1 27 SER H 3.300 . 5.000 2.469 2.303 2.688 . 0 0 "[ . 1 . 2]" 1
220 1 26 LEU H 1 26 LEU QB 2.700 . 3.300 2.213 2.104 2.296 . 0 0 "[ . 1 . 2]" 1
221 1 23 GLY H 1 26 LEU QB 4.000 . 5.000 4.589 4.515 4.658 . 0 0 "[ . 1 . 2]" 1
222 1 26 LEU H 1 27 SER HA 4.000 . 5.000 4.912 4.826 4.967 . 0 0 "[ . 1 . 2]" 1
223 1 27 SER HA 1 28 SER H 3.300 . 5.000 3.574 3.520 3.602 . 0 0 "[ . 1 . 2]" 1
224 1 27 SER H 1 27 SER QB 3.300 . 5.000 2.070 1.976 2.156 . 0 0 "[ . 1 . 2]" 1
225 1 25 ALA H 1 27 SER QB 3.300 . 5.000 4.832 4.782 4.873 . 0 0 "[ . 1 . 2]" 1
226 1 28 SER HA 1 29 SER H 3.300 . 5.000 3.429 2.856 3.611 . 0 0 "[ . 1 . 2]" 1
227 1 28 SER HA 1 31 GLY H 4.000 . 5.000 4.661 3.680 5.117 0.117 2 0 "[ . 1 . 2]" 1
228 1 28 SER H 1 28 SER QB 3.300 . 5.000 2.139 1.966 2.267 . 0 0 "[ . 1 . 2]" 1
229 1 24 SER H 1 28 SER QB 4.000 . 5.000 4.487 4.380 4.613 . 0 0 "[ . 1 . 2]" 1
230 1 26 LEU H 1 28 SER QB 4.000 . 5.000 4.610 4.534 4.667 . 0 0 "[ . 1 . 2]" 1
231 1 29 SER HA 1 30 GLY H 3.300 . 5.000 3.312 2.551 3.616 . 0 0 "[ . 1 . 2]" 1
232 1 30 GLY QA 1 31 GLY H 3.300 . 5.000 2.616 2.409 2.970 . 0 0 "[ . 1 . 2]" 1
233 1 31 GLY QA 1 32 GLN H 3.300 . 5.000 2.638 2.225 2.959 . 0 0 "[ . 1 . 2]" 1
234 1 30 GLY H 1 32 GLN HA 4.000 . 5.000 4.985 4.447 5.236 0.236 8 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 49
_Distance_constraint_stats_list.Viol_count 26
_Distance_constraint_stats_list.Viol_total 82.067
_Distance_constraint_stats_list.Viol_max 0.258
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.1578
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 3.813 0.258 3 0 "[ . 1 . 2]"
1 6 ILE 0.249 0.161 13 0 "[ . 1 . 2]"
1 8 LYS 3.813 0.258 3 0 "[ . 1 . 2]"
1 9 ILE 0.249 0.161 13 0 "[ . 1 . 2]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 SER 0.041 0.021 3 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLY 0.041 0.021 3 0 "[ . 1 . 2]"
1 32 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
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 PHE H 1 3 PHE H 3.300 . 5.000 2.329 2.296 2.345 . 0 0 "[ . 1 . 2]" 2
2 1 3 PHE H 1 4 ALA H 3.300 . 5.000 2.006 1.982 2.026 . 0 0 "[ . 1 . 2]" 2
3 1 3 PHE H 1 5 LEU H 4.000 . 5.000 4.070 3.887 4.229 . 0 0 "[ . 1 . 2]" 2
4 1 3 PHE H 1 6 ILE H 4.000 . 5.000 3.212 3.184 3.245 . 0 0 "[ . 1 . 2]" 2
5 1 4 ALA H 1 5 LEU H 2.700 . 3.300 2.281 2.134 2.403 . 0 0 "[ . 1 . 2]" 2
6 1 4 ALA H 1 6 ILE H 4.000 . 5.000 2.404 2.330 2.466 . 0 0 "[ . 1 . 2]" 2
7 1 5 LEU H 1 6 ILE H 3.300 . 5.000 2.138 2.004 2.220 . 0 0 "[ . 1 . 2]" 2
8 1 5 LEU H 1 8 LYS H 4.000 . 5.000 5.191 5.127 5.258 0.258 3 0 "[ . 1 . 2]" 2
9 1 6 ILE H 1 9 ILE H 4.000 . 5.000 4.772 4.647 5.161 0.161 13 0 "[ . 1 . 2]" 2
10 1 6 ILE H 1 8 LYS H 4.000 . 5.000 4.198 4.177 4.228 . 0 0 "[ . 1 . 2]" 2
11 1 8 LYS H 1 9 ILE H 3.300 . 5.000 2.132 2.087 2.234 . 0 0 "[ . 1 . 2]" 2
12 1 8 LYS H 1 10 ILE H 4.000 . 5.000 3.712 3.536 3.860 . 0 0 "[ . 1 . 2]" 2
13 1 9 ILE H 1 10 ILE H 3.300 . 5.000 2.569 2.461 2.700 . 0 0 "[ . 1 . 2]" 2
14 1 9 ILE H 1 11 SER H 4.000 . 5.000 4.006 3.803 4.078 . 0 0 "[ . 1 . 2]" 2
15 1 10 ILE H 1 11 SER H 3.300 . 5.000 2.733 2.640 2.772 . 0 0 "[ . 1 . 2]" 2
16 1 11 SER H 1 12 SER H 3.300 . 5.000 2.785 2.694 2.824 . 0 0 "[ . 1 . 2]" 2
17 1 12 SER H 1 15 PHE H 4.000 . 5.000 4.430 4.405 4.455 . 0 0 "[ . 1 . 2]" 2
18 1 15 PHE H 1 16 LYS H 4.000 . 5.000 2.850 2.808 2.936 . 0 0 "[ . 1 . 2]" 2
19 1 15 PHE H 1 17 THR H 3.300 . 5.000 4.064 4.033 4.107 . 0 0 "[ . 1 . 2]" 2
20 1 16 LYS H 1 17 THR H 3.300 . 5.000 2.807 2.770 2.834 . 0 0 "[ . 1 . 2]" 2
21 1 16 LYS H 1 18 LEU H 4.000 . 5.000 4.318 4.214 4.358 . 0 0 "[ . 1 . 2]" 2
22 1 16 LYS H 1 19 LEU H 4.000 . 5.000 4.355 4.314 4.384 . 0 0 "[ . 1 . 2]" 2
23 1 17 THR H 1 18 LEU H 4.000 . 5.000 2.288 2.274 2.304 . 0 0 "[ . 1 . 2]" 2
24 1 17 THR H 1 19 LEU H 4.000 . 5.000 3.235 3.177 3.395 . 0 0 "[ . 1 . 2]" 2
25 1 17 THR H 1 20 SER H 4.000 . 5.000 4.041 4.000 4.097 . 0 0 "[ . 1 . 2]" 2
26 1 18 LEU H 1 19 LEU H 3.300 . 5.000 2.370 2.353 2.381 . 0 0 "[ . 1 . 2]" 2
27 1 18 LEU H 1 20 SER H 3.300 . 5.000 3.961 3.838 4.042 . 0 0 "[ . 1 . 2]" 2
28 1 18 LEU H 1 21 ALA H 4.000 . 5.000 4.376 4.311 4.426 . 0 0 "[ . 1 . 2]" 2
29 1 19 LEU H 1 21 ALA H 3.300 . 5.000 3.615 3.560 3.709 . 0 0 "[ . 1 . 2]" 2
30 1 20 SER H 1 21 ALA H 2.700 . 3.300 2.541 2.514 2.558 . 0 0 "[ . 1 . 2]" 2
31 1 20 SER H 1 23 GLY H 4.000 . 5.000 4.438 4.394 4.477 . 0 0 "[ . 1 . 2]" 2
32 1 20 SER H 1 22 VAL H 3.300 . 5.000 4.108 4.048 4.138 . 0 0 "[ . 1 . 2]" 2
33 1 21 ALA H 1 23 GLY H 4.000 . 5.000 3.878 3.822 3.910 . 0 0 "[ . 1 . 2]" 2
34 1 21 ALA H 1 22 VAL H 2.700 . 3.300 2.604 2.572 2.639 . 0 0 "[ . 1 . 2]" 2
35 1 22 VAL H 1 23 GLY H 3.300 . 5.000 2.550 2.481 2.615 . 0 0 "[ . 1 . 2]" 2
36 1 22 VAL H 1 24 SER H 3.300 . 5.000 3.754 3.669 3.813 . 0 0 "[ . 1 . 2]" 2
37 1 22 VAL H 1 25 ALA H 4.000 . 5.000 4.395 4.298 4.491 . 0 0 "[ . 1 . 2]" 2
38 1 23 GLY H 1 25 ALA H 4.000 . 5.000 3.907 3.863 3.952 . 0 0 "[ . 1 . 2]" 2
39 1 23 GLY H 1 24 SER H 3.300 . 5.000 2.574 2.532 2.600 . 0 0 "[ . 1 . 2]" 2
40 1 24 SER H 1 26 LEU H 4.000 . 5.000 3.569 3.513 3.606 . 0 0 "[ . 1 . 2]" 2
41 1 24 SER H 1 25 ALA H 3.300 . 5.000 2.128 2.070 2.173 . 0 0 "[ . 1 . 2]" 2
42 1 25 ALA H 1 26 LEU H 4.000 . 5.000 2.221 2.136 2.329 . 0 0 "[ . 1 . 2]" 2
43 1 26 LEU H 1 27 SER H 2.700 . 3.300 2.146 2.020 2.241 . 0 0 "[ . 1 . 2]" 2
44 1 27 SER H 1 28 SER H 3.300 . 5.000 2.396 2.212 2.567 . 0 0 "[ . 1 . 2]" 2
45 1 27 SER H 1 29 SER H 3.300 . 5.000 4.103 3.652 4.466 . 0 0 "[ . 1 . 2]" 2
46 1 29 SER H 1 31 GLY H 4.000 . 5.000 4.392 2.923 5.021 0.021 3 0 "[ . 1 . 2]" 2
47 1 31 GLY H 1 32 GLN H 3.300 . 5.000 2.805 2.224 3.775 . 0 0 "[ . 1 . 2]" 2
48 1 30 GLY H 1 31 GLY H 4.000 . 5.000 2.702 2.083 3.651 . 0 0 "[ . 1 . 2]" 2
49 1 32 GLN H 1 33 GLU H 3.300 . 5.000 3.341 2.263 4.658 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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