NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653026 |
6urs   |
30680 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6urs
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 60
_Distance_constraint_stats_list.Viol_count 33
_Distance_constraint_stats_list.Viol_total 154.490
_Distance_constraint_stats_list.Viol_max 1.987
_Distance_constraint_stats_list.Viol_rms 0.2295
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0402
_Distance_constraint_stats_list.Viol_average_violations_only 0.5852
_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 6 SER 0.000 0.000 . 0 "[ . ]"
1 7 LYS 0.000 0.000 . 0 "[ . ]"
1 8 GLU 0.000 0.000 . 0 "[ . ]"
1 9 ILE 2.057 0.639 1 2 "[+ . -]"
1 10 SER 0.000 0.000 . 0 "[ . ]"
1 11 GLN 0.000 0.000 . 0 "[ . ]"
1 12 ASP 2.057 0.639 1 2 "[+ . -]"
1 13 LEU 0.000 0.000 . 0 "[ . ]"
1 14 ARG 0.000 0.000 . 0 "[ . ]"
1 15 LYS 0.000 0.000 . 0 "[ . ]"
1 16 ARG 0.000 0.000 . 0 "[ . ]"
1 17 ILE 0.000 0.000 . 0 "[ . ]"
1 18 VAL 0.994 0.268 2 0 "[ . ]"
1 19 ASP 0.000 0.000 . 0 "[ . ]"
1 20 LEU 0.000 0.000 . 0 "[ . ]"
1 21 TYR 0.994 0.268 2 0 "[ . ]"
1 22 LYS 0.000 0.000 . 0 "[ . ]"
1 23 SER 0.000 0.000 . 0 "[ . ]"
1 24 GLY 0.000 0.000 . 0 "[ . ]"
1 25 SER 0.133 0.104 6 0 "[ . ]"
1 26 SER 0.133 0.104 6 0 "[ . ]"
1 28 GLY 0.000 0.000 . 0 "[ . ]"
1 29 ALA 0.000 0.000 . 0 "[ . ]"
1 30 ILE 0.000 0.000 . 0 "[ . ]"
1 31 SER 0.000 0.000 . 0 "[ . ]"
1 32 LYS 0.000 0.000 . 0 "[ . ]"
1 33 ARG 1.340 1.340 5 1 "[ + ]"
1 34 LEU 0.000 0.000 . 0 "[ . ]"
1 35 ALA 1.340 1.340 5 1 "[ + ]"
1 36 VAL 0.000 0.000 . 0 "[ . ]"
1 38 ARG 14.428 1.987 4 8 [***+**-*]
1 39 SER 13.426 1.987 4 8 [***+***-]
1 40 SER 0.000 0.000 . 0 "[ . ]"
1 41 VAL 0.358 0.102 1 0 "[ . ]"
1 42 GLN 0.000 0.000 . 0 "[ . ]"
1 43 THR 0.000 0.000 . 0 "[ . ]"
1 44 ILE 0.000 0.000 . 0 "[ . ]"
1 45 VAL 0.000 0.000 . 0 "[ . ]"
1 46 ARG 0.000 0.000 . 0 "[ . ]"
1 47 LYS 0.000 0.000 . 0 "[ . ]"
1 48 TYR 0.000 0.000 . 0 "[ . ]"
1 49 LYS 0.000 0.000 . 0 "[ . ]"
1 50 HIS 0.000 0.000 . 0 "[ . ]"
1 51 HIS 0.000 0.000 . 0 "[ . ]"
1 52 GLY 0.000 0.000 . 0 "[ . ]"
1 53 THR 0.000 0.000 . 0 "[ . ]"
1 54 THR 0.000 0.000 . 0 "[ . ]"
1 55 GLN 0.000 0.000 . 0 "[ . ]"
1 56 HIS 0.000 0.000 . 0 "[ . ]"
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 6 SER H 1 7 LYS H 3.600 . 4.600 3.473 2.545 4.545 . 0 0 "[ . ]" 1
2 1 8 GLU H 1 9 ILE H 3.600 . 4.600 3.927 2.728 4.590 . 0 0 "[ . ]" 1
3 1 9 ILE H 1 10 SER H 3.600 . 4.600 2.802 2.354 3.758 . 0 0 "[ . ]" 1
4 1 11 GLN H 1 12 ASP H 3.600 . 4.600 2.815 2.449 3.016 . 0 0 "[ . ]" 1
5 1 9 ILE H 1 11 GLN H 3.600 . 5.600 4.070 3.754 4.270 . 0 0 "[ . ]" 1
6 1 12 ASP H 1 13 LEU H 3.600 . 4.600 2.711 2.580 2.886 . 0 0 "[ . ]" 1
7 1 9 ILE H 1 12 ASP H 3.600 . 5.600 5.176 3.375 6.239 0.639 1 2 "[+ . -]" 1
8 1 10 SER H 1 12 ASP H 3.600 . 5.600 4.539 3.811 5.017 . 0 0 "[ . ]" 1
9 1 11 GLN H 1 13 LEU H 3.600 . 5.600 4.384 4.045 4.686 . 0 0 "[ . ]" 1
10 1 13 LEU H 1 14 ARG H 3.600 . 4.600 2.627 2.566 2.704 . 0 0 "[ . ]" 1
11 1 14 ARG H 1 15 LYS H 3.600 . 4.600 2.683 2.464 2.753 . 0 0 "[ . ]" 1
12 1 15 LYS H 1 16 ARG H 3.600 . 4.600 2.709 2.655 2.781 . 0 0 "[ . ]" 1
13 1 16 ARG H 1 17 ILE H 3.600 . 4.600 2.703 2.614 2.763 . 0 0 "[ . ]" 1
14 1 17 ILE H 1 18 VAL H 3.600 . 4.600 2.636 2.405 2.730 . 0 0 "[ . ]" 1
15 1 18 VAL H 1 19 ASP H 3.600 . 4.600 2.714 2.660 2.769 . 0 0 "[ . ]" 1
16 1 19 ASP H 1 20 LEU H 3.600 . 4.600 2.672 2.601 2.731 . 0 0 "[ . ]" 1
17 1 20 LEU H 1 22 LYS H 3.600 . 4.600 4.279 4.074 4.522 . 0 0 "[ . ]" 1
18 1 20 LEU H 1 21 TYR H 3.600 . 5.600 2.630 2.449 2.781 . 0 0 "[ . ]" 1
19 1 21 TYR H 1 22 LYS H 3.600 . 5.600 2.786 2.718 2.923 . 0 0 "[ . ]" 1
20 1 18 VAL H 1 21 TYR H 3.600 . 4.600 4.724 4.621 4.868 0.268 2 0 "[ . ]" 1
21 1 22 LYS H 1 23 SER H 3.600 . 5.600 2.630 2.347 2.693 . 0 0 "[ . ]" 1
22 1 24 GLY H 1 25 SER H 3.600 . 4.600 3.041 2.111 4.336 . 0 0 "[ . ]" 1
23 1 25 SER H 1 26 SER H 3.600 . 4.600 4.055 2.105 4.704 0.104 6 0 "[ . ]" 1
24 1 28 GLY H 1 29 ALA H 3.600 . 4.600 2.682 2.565 2.931 . 0 0 "[ . ]" 1
25 1 29 ALA H 1 30 ILE H 3.600 . 4.600 2.535 2.328 2.660 . 0 0 "[ . ]" 1
26 1 28 GLY H 1 30 ILE H 3.600 . 5.600 4.269 4.042 4.488 . 0 0 "[ . ]" 1
27 1 30 ILE H 1 31 SER H 3.600 . 4.600 2.693 2.609 2.849 . 0 0 "[ . ]" 1
28 1 31 SER H 1 32 LYS H 3.600 . 4.600 2.760 2.709 2.855 . 0 0 "[ . ]" 1
29 1 32 LYS H 1 33 ARG H 3.600 . 4.600 2.694 2.597 2.760 . 0 0 "[ . ]" 1
30 1 33 ARG H 1 34 LEU H 3.600 . 5.600 2.722 2.645 2.777 . 0 0 "[ . ]" 1
31 1 34 LEU H 1 35 ALA H 3.600 . 4.600 2.662 2.375 3.961 . 0 0 "[ . ]" 1
32 1 33 ARG H 1 35 ALA H 3.600 . 4.600 4.289 3.681 5.940 1.340 5 1 "[ + ]" 1
33 1 35 ALA H 1 36 VAL H 3.600 . 5.600 3.639 2.407 3.910 . 0 0 "[ . ]" 1
34 1 38 ARG H 1 38 ARG HE 3.600 . 5.600 5.597 4.851 6.529 0.929 7 1 "[ . + ]" 1
35 1 38 ARG H 1 39 SER H 3.600 . 4.600 3.807 2.495 4.600 0.000 4 0 "[ . ]" 1
36 1 38 ARG HE 1 39 SER H 3.600 . 4.600 6.233 5.781 6.587 1.987 4 8 [***+***-] 1
37 1 39 SER H 1 40 SER H 3.600 . 4.600 2.691 2.381 2.845 . 0 0 "[ . ]" 1
38 1 39 SER H 1 41 VAL H 3.600 . 4.600 4.458 4.120 4.702 0.102 1 0 "[ . ]" 1
39 1 40 SER H 1 41 VAL H 3.600 . 4.600 2.791 2.496 2.956 . 0 0 "[ . ]" 1
40 1 40 SER H 1 42 GLN H 3.600 . 4.600 4.126 4.023 4.219 . 0 0 "[ . ]" 1
41 1 41 VAL H 1 42 GLN H 3.600 . 4.600 2.614 2.443 2.790 . 0 0 "[ . ]" 1
42 1 42 GLN H 1 43 THR H 3.600 . 4.600 2.806 2.696 2.948 . 0 0 "[ . ]" 1
43 1 43 THR H 1 43 THR HG1 3.600 . 5.600 2.501 2.056 3.216 . 0 0 "[ . ]" 1
44 1 40 SER H 1 43 THR H 3.600 . 5.600 4.863 4.757 5.078 . 0 0 "[ . ]" 1
45 1 44 ILE H 1 45 VAL H 3.600 . 4.600 2.661 2.492 2.786 . 0 0 "[ . ]" 1
46 1 43 THR HG1 1 44 ILE H 3.600 . 5.600 4.341 4.052 4.694 . 0 0 "[ . ]" 1
47 1 45 VAL H 1 46 ARG H 3.600 . 4.600 2.751 2.697 2.824 . 0 0 "[ . ]" 1
48 1 46 ARG H 1 47 LYS H 3.600 . 4.600 2.746 2.715 2.771 . 0 0 "[ . ]" 1
49 1 48 TYR H 1 49 LYS H 3.600 . 4.600 2.721 2.684 2.780 . 0 0 "[ . ]" 1
50 1 47 LYS H 1 48 TYR H 3.600 . 4.600 2.611 2.564 2.690 . 0 0 "[ . ]" 1
51 1 49 LYS H 1 50 HIS H 3.600 . 4.600 2.604 2.521 2.682 . 0 0 "[ . ]" 1
52 1 48 TYR H 1 50 HIS H 3.600 . 5.600 4.235 4.063 4.318 . 0 0 "[ . ]" 1
53 1 51 HIS H 1 52 GLY H 3.600 . 4.600 2.675 2.516 2.831 . 0 0 "[ . ]" 1
54 1 48 TYR H 1 51 HIS H 3.600 . 5.600 4.793 4.634 4.946 . 0 0 "[ . ]" 1
55 1 52 GLY H 1 53 THR H 3.600 . 4.600 2.575 2.518 2.657 . 0 0 "[ . ]" 1
56 1 53 THR H 1 53 THR HG1 3.600 . 5.600 2.635 2.130 3.404 . 0 0 "[ . ]" 1
57 1 54 THR H 1 54 THR HG1 3.600 . 5.600 3.565 3.014 4.305 . 0 0 "[ . ]" 1
58 1 53 THR H 1 54 THR H 3.600 . 4.600 2.636 2.547 2.843 . 0 0 "[ . ]" 1
59 1 54 THR H 1 55 GLN H 3.600 . 4.600 3.525 2.384 3.901 . 0 0 "[ . ]" 1
60 1 55 GLN H 1 56 HIS H 3.600 . 4.600 3.733 2.450 4.565 . 0 0 "[ . ]" 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 54
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 114.886
_Distance_constraint_stats_list.Viol_max 1.095
_Distance_constraint_stats_list.Viol_rms 0.1354
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0332
_Distance_constraint_stats_list.Viol_average_violations_only 0.3881
_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 11 GLN 0.000 0.000 . 0 "[ . ]"
1 12 ASP 0.000 0.000 . 0 "[ . ]"
1 13 LEU 0.718 0.401 2 0 "[ . ]"
1 14 ARG 0.000 0.000 . 0 "[ . ]"
1 15 LYS 0.000 0.000 . 0 "[ . ]"
1 16 ARG 0.370 0.217 2 0 "[ . ]"
1 17 ILE 0.718 0.401 2 0 "[ . ]"
1 18 VAL 1.064 0.549 6 1 "[ .+ ]"
1 19 ASP 0.000 0.000 . 0 "[ . ]"
1 20 LEU 0.370 0.217 2 0 "[ . ]"
1 21 TYR 0.000 0.000 . 0 "[ . ]"
1 22 LYS 1.064 0.549 6 1 "[ .+ ]"
1 23 SER 0.000 0.000 . 0 "[ . ]"
1 24 GLY 0.000 0.000 . 0 "[ . ]"
1 27 LEU 0.000 0.000 . 0 "[ . ]"
1 28 GLY 2.075 0.600 7 1 "[ . + ]"
1 29 ALA 0.000 0.000 . 0 "[ . ]"
1 30 ILE 0.000 0.000 . 0 "[ . ]"
1 31 SER 2.432 0.977 5 2 "[ + - ]"
1 32 LYS 2.075 0.600 7 1 "[ . + ]"
1 33 ARG 0.000 0.000 . 0 "[ . ]"
1 34 LEU 0.000 0.000 . 0 "[ . ]"
1 35 ALA 2.432 0.977 5 2 "[ + - ]"
1 37 PRO 3.468 1.095 5 2 "[ +- ]"
1 38 ARG 0.682 0.410 6 0 "[ . ]"
1 39 SER 0.247 0.168 5 0 "[ . ]"
1 40 SER 1.414 0.499 4 0 "[ . ]"
1 41 VAL 3.468 1.095 5 2 "[ +- ]"
1 42 GLN 0.682 0.410 6 0 "[ . ]"
1 43 THR 0.582 0.224 8 0 "[ . ]"
1 44 ILE 1.414 0.499 4 0 "[ . ]"
1 45 VAL 0.000 0.000 . 0 "[ . ]"
1 46 ARG 0.011 0.011 7 0 "[ . ]"
1 47 LYS 0.335 0.224 8 0 "[ . ]"
1 48 TYR 1.546 0.808 3 1 "[ + . ]"
1 49 LYS 0.000 0.000 . 0 "[ . ]"
1 50 HIS 0.011 0.011 7 0 "[ . ]"
1 51 HIS 0.000 0.000 . 0 "[ . ]"
1 52 GLY 1.546 0.808 3 1 "[ + . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 GLN O 1 15 LYS H 2.150 . 2.700 2.015 1.916 2.199 . 0 0 "[ . ]" 2
2 1 11 GLN O 1 15 LYS N 2.900 2.500 3.500 2.935 2.815 3.093 . 0 0 "[ . ]" 2
3 1 12 ASP O 1 16 ARG H 2.150 . 2.700 2.182 1.987 2.513 . 0 0 "[ . ]" 2
4 1 12 ASP O 1 16 ARG N 2.900 2.500 3.500 3.104 2.916 3.435 . 0 0 "[ . ]" 2
5 1 13 LEU O 1 17 ILE H 2.150 . 2.700 2.270 2.008 3.101 0.401 2 0 "[ . ]" 2
6 1 13 LEU O 1 17 ILE N 2.900 2.500 3.500 3.152 2.944 3.818 0.318 2 0 "[ . ]" 2
7 1 14 ARG O 1 18 VAL H 2.150 . 2.700 2.045 1.949 2.244 . 0 0 "[ . ]" 2
8 1 14 ARG O 1 18 VAL N 2.900 2.500 3.500 3.001 2.871 3.221 . 0 0 "[ . ]" 2
9 1 15 LYS O 1 19 ASP H 2.150 . 2.700 2.040 1.864 2.525 . 0 0 "[ . ]" 2
10 1 15 LYS O 1 19 ASP N 2.900 2.500 3.500 2.961 2.829 3.446 . 0 0 "[ . ]" 2
11 1 16 ARG O 1 20 LEU H 2.150 . 2.700 2.251 1.999 2.917 0.217 2 0 "[ . ]" 2
12 1 16 ARG O 1 20 LEU N 2.900 2.500 3.500 3.157 2.916 3.653 0.153 2 0 "[ . ]" 2
13 1 17 ILE O 1 21 TYR H 2.150 . 2.700 2.113 1.947 2.539 . 0 0 "[ . ]" 2
14 1 17 ILE O 1 21 TYR N 2.900 2.500 3.500 3.022 2.869 3.417 . 0 0 "[ . ]" 2
15 1 18 VAL O 1 22 LYS H 2.150 . 2.700 2.249 2.011 3.215 0.515 6 1 "[ .+ ]" 2
16 1 18 VAL O 1 22 LYS N 2.900 2.500 3.500 3.179 2.962 4.049 0.549 6 1 "[ .+ ]" 2
17 1 19 ASP O 1 23 SER H 2.150 . 2.700 2.114 2.034 2.218 . 0 0 "[ . ]" 2
18 1 19 ASP O 1 23 SER N 2.900 2.500 3.500 3.036 2.981 3.179 . 0 0 "[ . ]" 2
19 1 20 LEU O 1 24 GLY H 2.150 . 2.700 2.168 1.896 2.495 . 0 0 "[ . ]" 2
20 1 20 LEU O 1 24 GLY N 2.900 2.500 3.500 2.966 2.865 3.041 . 0 0 "[ . ]" 2
21 1 27 LEU O 1 31 SER H 2.150 . 2.700 2.040 1.901 2.350 . 0 0 "[ . ]" 2
22 1 27 LEU O 1 31 SER N 2.900 2.500 3.500 2.985 2.854 3.237 . 0 0 "[ . ]" 2
23 1 28 GLY O 1 32 LYS H 2.150 . 2.700 2.465 2.086 3.287 0.587 7 1 "[ . + ]" 2
24 1 28 GLY O 1 32 LYS N 2.900 2.500 3.500 3.360 2.983 4.100 0.600 7 1 "[ . + ]" 2
25 1 29 ALA O 1 33 ARG H 2.150 . 2.700 2.146 1.912 2.358 . 0 0 "[ . ]" 2
26 1 29 ALA O 1 33 ARG N 2.900 2.500 3.500 3.103 2.852 3.293 . 0 0 "[ . ]" 2
27 1 30 ILE O 1 34 LEU H 2.150 . 2.700 2.040 1.866 2.214 . 0 0 "[ . ]" 2
28 1 30 ILE O 1 34 LEU N 2.900 2.500 3.500 2.925 2.806 3.066 . 0 0 "[ . ]" 2
29 1 31 SER O 1 35 ALA H 2.150 . 2.700 2.748 1.935 3.677 0.977 5 2 "[ + - ]" 2
30 1 31 SER O 1 35 ALA N 2.900 2.500 3.500 3.213 2.791 3.544 0.044 7 0 "[ . ]" 2
31 1 37 PRO O 1 41 VAL H 2.150 . 2.700 2.650 2.175 3.642 0.942 5 2 "[ +- ]" 2
32 1 37 PRO O 1 41 VAL N 2.900 2.500 3.500 3.574 3.142 4.595 1.095 5 2 "[ +- ]" 2
33 1 38 ARG O 1 42 GLN H 2.150 . 2.700 2.186 1.893 2.972 0.272 6 0 "[ . ]" 2
34 1 38 ARG O 1 42 GLN N 2.900 2.500 3.500 3.130 2.817 3.910 0.410 6 0 "[ . ]" 2
35 1 39 SER O 1 43 THR H 2.150 . 2.700 2.179 1.956 2.778 0.078 5 0 "[ . ]" 2
36 1 39 SER O 1 43 THR N 2.900 2.500 3.500 3.091 2.917 3.668 0.168 5 0 "[ . ]" 2
37 1 40 SER O 1 44 ILE H 2.150 . 2.700 2.474 2.102 3.041 0.341 4 0 "[ . ]" 2
38 1 40 SER O 1 44 ILE N 2.900 2.500 3.500 3.412 3.058 3.999 0.499 4 0 "[ . ]" 2
39 1 41 VAL O 1 45 VAL H 2.150 . 2.700 1.945 1.905 1.974 . 0 0 "[ . ]" 2
40 1 41 VAL O 1 45 VAL N 2.900 2.500 3.500 2.896 2.837 2.934 . 0 0 "[ . ]" 2
41 1 42 GLN O 1 46 ARG H 2.150 . 2.700 2.164 2.017 2.521 . 0 0 "[ . ]" 2
42 1 42 GLN O 1 46 ARG N 2.900 2.500 3.500 3.084 2.937 3.453 . 0 0 "[ . ]" 2
43 1 43 THR O 1 47 LYS H 2.150 . 2.700 2.490 2.325 2.811 0.111 8 0 "[ . ]" 2
44 1 43 THR O 1 47 LYS N 2.900 2.500 3.500 3.416 3.253 3.724 0.224 8 0 "[ . ]" 2
45 1 44 ILE O 1 48 TYR H 2.150 . 2.700 2.092 1.952 2.233 . 0 0 "[ . ]" 2
46 1 44 ILE O 1 48 TYR N 2.900 2.500 3.500 3.052 2.887 3.194 . 0 0 "[ . ]" 2
47 1 45 VAL O 1 49 LYS H 2.150 . 2.700 1.978 1.909 2.066 . 0 0 "[ . ]" 2
48 1 45 VAL O 1 49 LYS N 2.900 2.500 3.500 2.843 2.749 2.963 . 0 0 "[ . ]" 2
49 1 46 ARG O 1 50 HIS H 2.150 . 2.700 2.341 2.034 2.605 . 0 0 "[ . ]" 2
50 1 46 ARG O 1 50 HIS N 2.900 2.500 3.500 3.259 2.968 3.511 0.011 7 0 "[ . ]" 2
51 1 47 LYS O 1 51 HIS H 2.150 . 2.700 2.298 2.094 2.415 . 0 0 "[ . ]" 2
52 1 47 LYS O 1 51 HIS N 2.900 2.500 3.500 3.187 2.953 3.338 . 0 0 "[ . ]" 2
53 1 48 TYR O 1 52 GLY H 2.150 . 2.700 2.264 1.912 3.508 0.808 3 1 "[ + . ]" 2
54 1 48 TYR O 1 52 GLY N 2.900 2.500 3.500 3.049 2.727 4.212 0.712 3 1 "[ + . ]" 2
stop_
save_
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