NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655225 |
6lxf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6lxf
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 71
_Distance_constraint_stats_list.Viol_count 351
_Distance_constraint_stats_list.Viol_total 518.476
_Distance_constraint_stats_list.Viol_max 0.379
_Distance_constraint_stats_list.Viol_rms 0.0364
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0117
_Distance_constraint_stats_list.Viol_average_violations_only 0.0591
_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 5 LEU 0.009 0.009 10 0 "[ . 1 . 2 .]"
1 9 LEU 0.229 0.228 22 0 "[ . 1 . 2 .]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 12 ILE 0.256 0.228 22 0 "[ . 1 . 2 .]"
1 13 GLU 0.018 0.014 10 0 "[ . 1 . 2 .]"
1 14 ILE 0.661 0.106 1 0 "[ . 1 . 2 .]"
1 16 PHE 0.594 0.097 22 0 "[ . 1 . 2 .]"
1 17 ASP 1.680 0.174 23 0 "[ . 1 . 2 .]"
1 18 ASP 0.184 0.097 22 0 "[ . 1 . 2 .]"
1 19 VAL 4.667 0.275 16 0 "[ . 1 . 2 .]"
1 20 GLU 0.038 0.012 9 0 "[ . 1 . 2 .]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 22 ARG 2.374 0.197 11 0 "[ . 1 . 2 .]"
1 24 TYR 0.266 0.166 19 0 "[ . 1 . 2 .]"
1 25 GLU 0.266 0.166 19 0 "[ . 1 . 2 .]"
1 27 ILE 1.213 0.114 16 0 "[ . 1 . 2 .]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 29 VAL 0.182 0.036 23 0 "[ . 1 . 2 .]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 31 ILE 0.129 0.029 18 0 "[ . 1 . 2 .]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 33 GLY 0.032 0.006 10 0 "[ . 1 . 2 .]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 35 GLY 0.032 0.006 10 0 "[ . 1 . 2 .]"
1 36 LYS 1.032 0.219 18 0 "[ . 1 . 2 .]"
1 37 ALA 0.250 0.039 6 0 "[ . 1 . 2 .]"
1 38 LYS 2.878 0.288 18 0 "[ . 1 . 2 .]"
1 39 LEU 0.338 0.114 16 0 "[ . 1 . 2 .]"
1 40 GLY 3.149 0.197 11 0 "[ . 1 . 2 .]"
1 41 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 43 GLU 0.108 0.074 9 0 "[ . 1 . 2 .]"
1 44 PHE 1.429 0.174 23 0 "[ . 1 . 2 .]"
1 45 ALA 6.086 0.288 18 0 "[ . 1 . 2 .]"
1 46 TRP 1.724 0.132 25 0 "[ . 1 . 2 .]"
1 47 ILE 3.574 0.379 20 0 "[ . 1 . 2 .]"
1 49 GLU 0.129 0.029 18 0 "[ . 1 . 2 .]"
1 50 SER 0.751 0.095 20 0 "[ . 1 . 2 .]"
1 51 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 52 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 53 TYR 2.468 0.379 20 0 "[ . 1 . 2 .]"
1 54 TRP 2.210 0.188 17 0 "[ . 1 . 2 .]"
1 55 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 56 ASP 2.520 0.188 17 0 "[ . 1 . 2 .]"
1 57 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 9 LEU H 1 9 LEU MD1 . . 5.690 3.402 1.894 4.531 . 0 0 "[ . 1 . 2 .]" 1
2 1 9 LEU H 1 9 LEU MD2 . . 5.820 3.763 1.827 4.547 . 0 0 "[ . 1 . 2 .]" 1
3 1 11 ILE H 1 11 ILE MD . . 5.370 3.757 2.371 4.664 . 0 0 "[ . 1 . 2 .]" 1
4 1 5 LEU H 1 12 ILE MG . . 7.000 6.196 2.581 7.009 0.009 10 0 "[ . 1 . 2 .]" 1
5 1 9 LEU MD2 1 12 ILE H . . 6.000 5.530 3.909 6.228 0.228 22 0 "[ . 1 . 2 .]" 1
6 1 12 ILE H 1 12 ILE MD . . 5.380 3.918 2.022 4.897 . 0 0 "[ . 1 . 2 .]" 1
7 1 12 ILE H 1 13 GLU H . . 4.480 4.360 3.993 4.494 0.014 10 0 "[ . 1 . 2 .]" 1
8 1 12 ILE MD 1 13 GLU H . . 5.430 4.012 2.096 5.241 . 0 0 "[ . 1 . 2 .]" 1
9 1 14 ILE H 1 14 ILE MD . . 5.590 4.452 3.912 5.036 . 0 0 "[ . 1 . 2 .]" 1
10 1 14 ILE H 1 16 PHE H . . 5.440 5.365 4.699 5.497 0.057 19 0 "[ . 1 . 2 .]" 1
11 1 14 ILE H 1 17 ASP H . . 5.420 4.869 4.497 5.526 0.106 1 0 "[ . 1 . 2 .]" 1
12 1 16 PHE H 1 17 ASP H . . 3.370 2.719 2.530 2.803 . 0 0 "[ . 1 . 2 .]" 1
13 1 16 PHE H 1 18 ASP H . . 4.420 4.288 4.112 4.517 0.097 22 0 "[ . 1 . 2 .]" 1
14 1 17 ASP H 1 18 ASP H . . 3.790 2.576 2.344 2.747 . 0 0 "[ . 1 . 2 .]" 1
15 1 18 ASP H 1 22 ARG H . . 6.000 5.581 5.333 5.883 . 0 0 "[ . 1 . 2 .]" 1
16 1 17 ASP H 1 19 VAL H . . 4.930 4.383 4.079 4.784 . 0 0 "[ . 1 . 2 .]" 1
17 1 18 ASP H 1 19 VAL H . . 3.800 2.725 2.556 2.925 . 0 0 "[ . 1 . 2 .]" 1
18 1 19 VAL H 1 19 VAL MG2 . . 4.000 2.197 1.922 2.445 . 0 0 "[ . 1 . 2 .]" 1
19 1 19 VAL H 1 19 VAL MG1 . . 4.000 2.170 1.897 2.608 . 0 0 "[ . 1 . 2 .]" 1
20 1 16 PHE QR 1 19 VAL MG2 . . 4.000 3.266 2.976 3.931 . 0 0 "[ . 1 . 2 .]" 1
21 1 19 VAL H 1 20 GLU H . . 4.010 2.559 2.249 2.806 . 0 0 "[ . 1 . 2 .]" 1
22 1 19 VAL H 1 22 ARG H . . 4.940 4.932 4.815 5.033 0.093 13 0 "[ . 1 . 2 .]" 1
23 1 19 VAL H 1 27 ILE H . . 6.000 6.019 5.585 6.104 0.104 8 0 "[ . 1 . 2 .]" 1
24 1 19 VAL MG1 1 20 GLU H . . 5.000 3.873 3.802 4.064 . 0 0 "[ . 1 . 2 .]" 1
25 1 19 VAL MG2 1 20 GLU H . . 3.500 2.250 2.001 2.450 . 0 0 "[ . 1 . 2 .]" 1
26 1 20 GLU H 1 22 ARG H . . 4.370 4.120 3.483 4.382 0.012 9 0 "[ . 1 . 2 .]" 1
27 1 20 GLU H 1 21 THR H . . 4.930 2.670 2.469 2.958 . 0 0 "[ . 1 . 2 .]" 1
28 1 24 TYR H 1 25 GLU H . . 4.390 2.724 1.895 4.556 0.166 19 0 "[ . 1 . 2 .]" 1
29 1 27 ILE H 1 28 GLU H . . 5.400 4.311 3.971 4.461 . 0 0 "[ . 1 . 2 .]" 1
30 1 29 VAL H 1 30 GLU H . . 6.050 4.337 4.213 4.384 . 0 0 "[ . 1 . 2 .]" 1
31 1 29 VAL H 1 37 ALA H . . 3.400 3.005 2.624 3.418 0.018 18 0 "[ . 1 . 2 .]" 1
32 1 29 VAL H 1 39 LEU H . . 6.000 5.723 5.445 6.006 0.006 15 0 "[ . 1 . 2 .]" 1
33 1 31 ILE H 1 49 GLU H . . 6.000 5.983 5.833 6.029 0.029 18 0 "[ . 1 . 2 .]" 1
34 1 31 ILE H 1 33 GLY H . . 6.670 3.941 3.702 4.159 . 0 0 "[ . 1 . 2 .]" 1
35 1 33 GLY H 1 34 ARG H . . 4.550 2.792 2.701 2.828 . 0 0 "[ . 1 . 2 .]" 1
36 1 33 GLY H 1 35 GLY H . . 4.520 4.460 4.192 4.526 0.006 10 0 "[ . 1 . 2 .]" 1
37 1 31 ILE H 1 34 ARG H . . 4.690 3.476 3.304 3.738 . 0 0 "[ . 1 . 2 .]" 1
38 1 32 LYS H 1 34 ARG H . . 5.330 4.271 4.174 4.432 . 0 0 "[ . 1 . 2 .]" 1
39 1 31 ILE H 1 35 GLY H . . 3.700 2.956 2.678 3.260 . 0 0 "[ . 1 . 2 .]" 1
40 1 34 ARG H 1 35 GLY H . . 4.370 2.110 1.891 2.214 . 0 0 "[ . 1 . 2 .]" 1
41 1 35 GLY H 1 36 LYS H . . 4.940 4.426 4.149 4.593 . 0 0 "[ . 1 . 2 .]" 1
42 1 29 VAL MG1 1 37 ALA H . . 5.500 5.395 5.044 5.521 0.021 18 0 "[ . 1 . 2 .]" 1
43 1 29 VAL MG2 1 37 ALA H . . 3.500 3.430 3.019 3.536 0.036 23 0 "[ . 1 . 2 .]" 1
44 1 37 ALA H 1 38 LYS H . . 5.480 4.055 3.895 4.283 . 0 0 "[ . 1 . 2 .]" 1
45 1 27 ILE H 1 39 LEU H . . 3.400 3.108 2.454 3.514 0.114 16 0 "[ . 1 . 2 .]" 1
46 1 38 LYS H 1 39 LEU H . . 5.130 4.046 3.921 4.193 . 0 0 "[ . 1 . 2 .]" 1
47 1 22 ARG H 1 40 GLY H . . 6.000 6.068 5.947 6.197 0.197 11 0 "[ . 1 . 2 .]" 1
48 1 40 GLY H 1 43 GLU H . . 4.000 3.655 3.294 4.074 0.074 9 0 "[ . 1 . 2 .]" 1
49 1 41 LYS H 1 43 GLU H . . 4.980 3.972 3.600 4.129 . 0 0 "[ . 1 . 2 .]" 1
50 1 17 ASP H 1 44 PHE H . . 6.800 6.856 6.767 6.974 0.174 23 0 "[ . 1 . 2 .]" 1
51 1 43 GLU H 1 44 PHE H . . 4.520 4.392 4.325 4.484 . 0 0 "[ . 1 . 2 .]" 1
52 1 44 PHE H 1 45 ALA H . . 5.360 3.534 3.411 3.755 . 0 0 "[ . 1 . 2 .]" 1
53 1 19 VAL MG1 1 45 ALA H . . 7.000 7.122 6.831 7.275 0.275 16 0 "[ . 1 . 2 .]" 1
54 1 38 LYS H 1 45 ALA H . . 4.000 4.115 3.991 4.288 0.288 18 0 "[ . 1 . 2 .]" 1
55 1 40 GLY H 1 45 ALA H . . 5.190 4.386 4.132 4.610 . 0 0 "[ . 1 . 2 .]" 1
56 1 40 GLY H 1 46 TRP HE1 . . 5.500 5.551 5.488 5.594 0.094 16 0 "[ . 1 . 2 .]" 1
57 1 46 TRP H 1 46 TRP HE1 . . 5.960 4.526 4.389 4.665 . 0 0 "[ . 1 . 2 .]" 1
58 1 46 TRP HE1 1 54 TRP HE1 . . 5.160 4.820 3.746 5.292 0.132 25 0 "[ . 1 . 2 .]" 1
59 1 36 LYS H 1 47 ILE H . . 3.400 3.415 3.234 3.619 0.219 18 0 "[ . 1 . 2 .]" 1
60 1 37 ALA H 1 47 ILE H . . 5.500 5.355 5.051 5.539 0.039 6 0 "[ . 1 . 2 .]" 1
61 1 49 GLU H 1 50 SER H . . 5.230 4.339 3.938 4.403 . 0 0 "[ . 1 . 2 .]" 1
62 1 50 SER H 1 51 GLY H . . 5.250 2.579 2.214 2.897 . 0 0 "[ . 1 . 2 .]" 1
63 1 52 LYS H 1 55 ALA H . . 6.130 4.613 3.760 5.361 . 0 0 "[ . 1 . 2 .]" 1
64 1 47 ILE H 1 53 TYR H . . 5.990 6.089 5.992 6.369 0.379 20 0 "[ . 1 . 2 .]" 1
65 1 53 TYR H 1 55 ALA H . . 4.240 3.075 2.880 3.501 . 0 0 "[ . 1 . 2 .]" 1
66 1 54 TRP H 1 56 ASP H . . 4.200 4.271 4.207 4.388 0.188 17 0 "[ . 1 . 2 .]" 1
67 1 50 SER H 1 56 ASP H . . 6.080 6.056 4.982 6.175 0.095 20 0 "[ . 1 . 2 .]" 1
68 1 55 ALA H 1 56 ASP H . . 4.410 2.083 1.876 2.278 . 0 0 "[ . 1 . 2 .]" 1
69 1 56 ASP H 1 57 GLU H . . 4.070 2.755 2.307 2.986 . 0 0 "[ . 1 . 2 .]" 1
70 1 39 LEU MD2 1 46 TRP CD2 . . 4.500 3.419 2.525 4.132 . 0 0 "[ . 1 . 2 .]" 1
71 1 39 LEU MD2 1 46 TRP CE2 . . 4.500 3.029 2.409 3.446 . 0 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 28
_Distance_constraint_stats_list.Viol_count 168
_Distance_constraint_stats_list.Viol_total 163.854
_Distance_constraint_stats_list.Viol_max 0.154
_Distance_constraint_stats_list.Viol_rms 0.0233
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0390
_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 15 PRO 0.948 0.092 15 0 "[ . 1 . 2 .]"
1 16 PHE 0.222 0.054 25 0 "[ . 1 . 2 .]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 19 VAL 0.948 0.092 15 0 "[ . 1 . 2 .]"
1 20 GLU 0.222 0.054 25 0 "[ . 1 . 2 .]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 27 ILE 2.170 0.154 16 0 "[ . 1 . 2 .]"
1 29 VAL 0.021 0.014 22 0 "[ . 1 . 2 .]"
1 31 ILE 0.165 0.037 9 0 "[ . 1 . 2 .]"
1 35 GLY 0.165 0.037 9 0 "[ . 1 . 2 .]"
1 36 LYS 1.274 0.088 5 0 "[ . 1 . 2 .]"
1 37 ALA 0.021 0.014 22 0 "[ . 1 . 2 .]"
1 38 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 39 LEU 2.170 0.154 16 0 "[ . 1 . 2 .]"
1 40 GLY 1.754 0.139 18 0 "[ . 1 . 2 .]"
1 43 GLU 1.754 0.139 18 0 "[ . 1 . 2 .]"
1 45 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 47 ILE 1.274 0.088 5 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 15 PRO O 1 19 VAL H . . 2.300 2.333 2.283 2.392 0.092 15 0 "[ . 1 . 2 .]" 2
2 1 15 PRO O 1 19 VAL N . . 3.300 3.257 3.191 3.356 0.056 15 0 "[ . 1 . 2 .]" 2
3 1 16 PHE O 1 20 GLU H . . 2.300 2.114 1.884 2.354 0.054 25 0 "[ . 1 . 2 .]" 2
4 1 16 PHE O 1 20 GLU N . . 3.300 2.910 2.735 3.191 . 0 0 "[ . 1 . 2 .]" 2
5 1 17 ASP O 1 21 THR H . . 2.300 1.865 1.787 1.982 . 0 0 "[ . 1 . 2 .]" 2
6 1 17 ASP O 1 21 THR N . . 3.300 2.744 2.710 2.898 . 0 0 "[ . 1 . 2 .]" 2
7 1 27 ILE H 1 39 LEU O . . 2.500 2.571 2.518 2.654 0.154 16 0 "[ . 1 . 2 .]" 2
8 1 27 ILE N 1 39 LEU O . . 3.500 3.452 3.265 3.540 0.040 16 0 "[ . 1 . 2 .]" 2
9 1 27 ILE O 1 39 LEU H . . 2.500 2.502 2.415 2.544 0.044 11 0 "[ . 1 . 2 .]" 2
10 1 27 ILE O 1 39 LEU N . . 3.500 3.390 3.329 3.449 . 0 0 "[ . 1 . 2 .]" 2
11 1 29 VAL H 1 37 ALA O . . 2.500 2.339 2.113 2.514 0.014 22 0 "[ . 1 . 2 .]" 2
12 1 29 VAL N 1 37 ALA O . . 3.500 3.249 3.037 3.417 . 0 0 "[ . 1 . 2 .]" 2
13 1 29 VAL O 1 37 ALA H . . 2.500 2.110 1.839 2.418 . 0 0 "[ . 1 . 2 .]" 2
14 1 29 VAL O 1 37 ALA N . . 3.500 2.861 2.745 3.108 . 0 0 "[ . 1 . 2 .]" 2
15 1 31 ILE H 1 35 GLY O . . 2.500 2.265 1.799 2.537 0.037 9 0 "[ . 1 . 2 .]" 2
16 1 31 ILE N 1 35 GLY O . . 3.500 3.219 2.767 3.487 . 0 0 "[ . 1 . 2 .]" 2
17 1 36 LYS H 1 47 ILE O . . 2.500 2.526 2.225 2.588 0.088 5 0 "[ . 1 . 2 .]" 2
18 1 36 LYS N 1 47 ILE O . . 3.500 3.481 3.199 3.553 0.053 10 0 "[ . 1 . 2 .]" 2
19 1 38 LYS H 1 45 ALA O . . 2.500 1.917 1.869 1.997 . 0 0 "[ . 1 . 2 .]" 2
20 1 38 LYS N 1 45 ALA O . . 3.500 2.738 2.664 2.874 . 0 0 "[ . 1 . 2 .]" 2
21 1 40 GLY H 1 43 GLU O . . 2.500 2.558 2.402 2.639 0.139 18 0 "[ . 1 . 2 .]" 2
22 1 40 GLY N 1 43 GLU O . . 3.500 3.434 3.190 3.545 0.045 18 0 "[ . 1 . 2 .]" 2
23 1 31 ILE O 1 35 GLY H . . 2.500 2.157 1.801 2.514 0.014 5 0 "[ . 1 . 2 .]" 2
24 1 31 ILE O 1 35 GLY N . . 3.500 3.111 2.780 3.451 . 0 0 "[ . 1 . 2 .]" 2
25 1 36 LYS O 1 47 ILE H . . 2.500 2.321 1.984 2.538 0.038 9 0 "[ . 1 . 2 .]" 2
26 1 36 LYS O 1 47 ILE N . . 3.500 3.030 2.822 3.257 . 0 0 "[ . 1 . 2 .]" 2
27 1 38 LYS O 1 45 ALA H . . 2.500 2.217 2.003 2.449 . 0 0 "[ . 1 . 2 .]" 2
28 1 38 LYS O 1 45 ALA N . . 3.500 3.113 2.943 3.339 . 0 0 "[ . 1 . 2 .]" 2
stop_
save_
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