NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528818 |
2lhk   |
17856 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lhk
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 106
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 1799.313
_Distance_constraint_stats_list.Viol_max 4.987
_Distance_constraint_stats_list.Viol_rms 0.5458
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0754
_Distance_constraint_stats_list.Viol_average_violations_only 3.3321
_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 11 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 12 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 14 ASP 59.190 4.987 2 15 [-+*************]
1 20 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 21 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 22 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 37 SER 0.000 0.000 . 0 "[ . 1 .]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 39 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 41 LEU 0.444 0.339 5 0 "[ . 1 .]"
1 42 SER 0.339 0.339 5 0 "[ . 1 .]"
1 43 GLU 0.105 0.105 3 0 "[ . 1 .]"
1 44 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 45 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 47 THR 0.000 0.000 . 0 "[ . 1 .]"
1 48 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 50 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 51 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 52 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 53 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 54 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 55 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 56 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 57 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 58 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 59 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 71 TYR 0.017 0.017 8 0 "[ . 1 .]"
1 72 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 74 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 75 LEU 58.808 4.920 12 15 [-**********+***]
1 76 SER 0.000 0.000 . 0 "[ . 1 .]"
1 77 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 78 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 80 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 81 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 82 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 83 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 84 THR 0.000 0.000 . 0 "[ . 1 .]"
1 85 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 11 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 12 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 13 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 14 ASP 58.825 4.920 12 15 [-**********+***]
2 20 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 21 ILE 0.000 0.000 . 0 "[ . 1 .]"
2 22 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 23 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 33 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 34 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 37 SER 0.000 0.000 . 0 "[ . 1 .]"
2 38 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 39 ASN 0.000 0.000 . 0 "[ . 1 .]"
2 41 LEU 1.495 0.838 1 2 "[+ - 1 .]"
2 42 SER 0.000 0.000 . 0 "[ . 1 .]"
2 43 GLU 1.495 0.838 1 2 "[+ - 1 .]"
2 44 LYS 0.000 0.000 . 0 "[ . 1 .]"
2 45 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 46 LYS 0.000 0.000 . 0 "[ . 1 .]"
2 47 THR 0.000 0.000 . 0 "[ . 1 .]"
2 48 ASP 0.000 0.000 . 0 "[ . 1 .]"
2 50 GLN 0.000 0.000 . 0 "[ . 1 .]"
2 51 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 52 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 53 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 54 LYS 0.000 0.000 . 0 "[ . 1 .]"
2 55 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 56 ASN 0.000 0.000 . 0 "[ . 1 .]"
2 57 LYS 0.000 0.000 . 0 "[ . 1 .]"
2 58 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 59 ILE 0.000 0.000 . 0 "[ . 1 .]"
2 71 TYR 0.189 0.189 10 0 "[ . 1 .]"
2 72 ASP 0.000 0.000 . 0 "[ . 1 .]"
2 74 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 75 LEU 59.001 4.987 2 15 [-+*************]
2 76 SER 0.000 0.000 . 0 "[ . 1 .]"
2 77 LYS 0.000 0.000 . 0 "[ . 1 .]"
2 78 ILE 0.000 0.000 . 0 "[ . 1 .]"
2 80 LYS 0.000 0.000 . 0 "[ . 1 .]"
2 81 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 82 ILE 0.000 0.000 . 0 "[ . 1 .]"
2 83 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 84 THR 0.000 0.000 . 0 "[ . 1 .]"
2 85 LEU 0.000 0.000 . 0 "[ . 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 33 VAL H 1 34 VAL QG 5.000 . 6.000 4.077 3.803 4.296 . 0 0 "[ . 1 .]" 1
2 1 37 SER H 1 38 VAL QG 5.000 . 6.000 3.628 3.277 3.979 . 0 0 "[ . 1 .]" 1
3 1 38 VAL QG 1 39 ASN H 5.000 . 6.000 3.283 2.667 3.757 . 0 0 "[ . 1 .]" 1
4 1 54 LYS H 1 55 LEU QD 5.000 . 6.000 4.391 3.938 5.372 . 0 0 "[ . 1 .]" 1
5 1 57 LYS H 1 58 LEU QD 5.000 . 6.000 4.353 3.426 5.271 . 0 0 "[ . 1 .]" 1
6 1 74 ALA H 1 75 LEU QD 5.000 . 6.000 4.858 4.139 5.278 . 0 0 "[ . 1 .]" 1
7 2 33 VAL H 2 34 VAL QG 5.000 . 6.000 3.984 3.768 4.160 . 0 0 "[ . 1 .]" 1
8 2 37 SER H 2 38 VAL QG 5.000 . 6.000 3.421 3.089 3.929 . 0 0 "[ . 1 .]" 1
9 2 38 VAL QG 2 39 ASN H 5.000 . 6.000 3.275 2.639 3.745 . 0 0 "[ . 1 .]" 1
10 2 54 LYS H 2 55 LEU QD 5.000 . 6.000 4.498 3.762 5.485 . 0 0 "[ . 1 .]" 1
11 2 57 LYS H 2 58 LEU QD 5.000 . 6.000 4.196 3.327 5.216 . 0 0 "[ . 1 .]" 1
12 2 74 ALA H 2 75 LEU QD 5.000 . 6.000 4.961 4.386 5.371 . 0 0 "[ . 1 .]" 1
13 1 11 GLU H 1 12 LEU H 5.000 . 6.000 2.547 2.390 2.825 . 0 0 "[ . 1 .]" 1
14 1 12 LEU H 1 13 LEU H 5.000 . 6.000 2.866 2.797 2.962 . 0 0 "[ . 1 .]" 1
15 1 12 LEU H 1 14 ASP H 5.000 . 6.000 4.045 3.948 4.162 . 0 0 "[ . 1 .]" 1
16 1 13 LEU H 1 14 ASP H 5.000 . 6.000 2.614 2.484 2.673 . 0 0 "[ . 1 .]" 1
17 1 20 GLU H 1 21 ILE H 5.000 . 6.000 2.960 2.801 3.101 . 0 0 "[ . 1 .]" 1
18 1 20 GLU H 1 22 GLU H 5.000 . 6.000 3.897 3.804 4.096 . 0 0 "[ . 1 .]" 1
19 1 21 ILE H 1 22 GLU H 5.000 . 6.000 2.647 2.575 2.754 . 0 0 "[ . 1 .]" 1
20 1 21 ILE H 1 23 ALA H 5.000 . 6.000 4.302 4.108 4.468 . 0 0 "[ . 1 .]" 1
21 1 33 VAL H 1 34 VAL H 5.000 . 6.000 2.716 2.576 2.807 . 0 0 "[ . 1 .]" 1
22 1 41 LEU H 1 42 SER H 5.000 . 6.000 2.436 1.461 3.318 0.339 5 0 "[ . 1 .]" 1
23 1 41 LEU H 1 43 GLU H 5.000 . 6.000 4.076 2.802 6.105 0.105 3 0 "[ . 1 .]" 1
24 1 42 SER H 1 43 GLU H 5.000 . 6.000 2.715 2.442 3.522 . 0 0 "[ . 1 .]" 1
25 1 42 SER H 1 44 LYS H 5.000 . 6.000 3.840 3.037 4.481 . 0 0 "[ . 1 .]" 1
26 1 44 LYS H 1 45 ALA H 5.000 . 6.000 2.568 2.397 2.702 . 0 0 "[ . 1 .]" 1
27 1 44 LYS H 1 46 LYS H 5.000 . 6.000 4.237 3.979 4.736 . 0 0 "[ . 1 .]" 1
28 1 45 ALA H 1 46 LYS H 5.000 . 6.000 2.568 2.479 2.667 . 0 0 "[ . 1 .]" 1
29 1 45 ALA H 1 47 THR H 5.000 . 6.000 4.122 3.918 4.546 . 0 0 "[ . 1 .]" 1
30 1 46 LYS H 1 47 THR H 5.000 . 6.000 2.632 2.516 2.682 . 0 0 "[ . 1 .]" 1
31 1 46 LYS H 1 48 ASP H 5.000 . 6.000 4.144 3.820 4.521 . 0 0 "[ . 1 .]" 1
32 1 47 THR H 1 48 ASP H 5.000 . 6.000 2.414 2.249 2.636 . 0 0 "[ . 1 .]" 1
33 1 50 GLN H 1 51 ALA H 5.000 . 6.000 2.474 2.315 2.667 . 0 0 "[ . 1 .]" 1
34 1 50 GLN H 1 52 ALA H 5.000 . 6.000 3.979 3.824 4.248 . 0 0 "[ . 1 .]" 1
35 1 51 ALA H 1 52 ALA H 5.000 . 6.000 2.606 2.422 2.708 . 0 0 "[ . 1 .]" 1
36 1 53 GLU H 1 54 LYS H 5.000 . 6.000 2.615 2.480 2.787 . 0 0 "[ . 1 .]" 1
37 1 53 GLU H 1 55 LEU H 5.000 . 6.000 4.119 3.919 4.318 . 0 0 "[ . 1 .]" 1
38 1 53 GLU H 1 56 ASN H 5.000 . 6.000 4.769 4.547 5.042 . 0 0 "[ . 1 .]" 1
39 1 54 LYS H 1 55 LEU H 5.000 . 6.000 2.583 2.418 2.721 . 0 0 "[ . 1 .]" 1
40 1 54 LYS H 1 56 ASN H 5.000 . 6.000 3.944 3.644 4.274 . 0 0 "[ . 1 .]" 1
41 1 55 LEU H 1 56 ASN H 5.000 . 6.000 2.585 2.497 2.681 . 0 0 "[ . 1 .]" 1
42 1 56 ASN H 1 57 LYS H 5.000 . 6.000 2.585 2.325 2.836 . 0 0 "[ . 1 .]" 1
43 1 58 LEU H 1 59 ILE H 5.000 . 6.000 2.893 1.958 4.360 . 0 0 "[ . 1 .]" 1
44 1 72 ASP H 1 74 ALA H 5.000 . 6.000 3.777 3.629 4.181 . 0 0 "[ . 1 .]" 1
45 1 75 LEU H 1 76 SER H 5.000 . 6.000 2.534 2.461 2.589 . 0 0 "[ . 1 .]" 1
46 1 75 LEU H 1 77 LYS H 5.000 . 6.000 3.982 3.888 4.074 . 0 0 "[ . 1 .]" 1
47 1 75 LEU H 1 78 ILE H 5.000 . 6.000 4.821 4.654 4.919 . 0 0 "[ . 1 .]" 1
48 1 76 SER H 1 77 LYS H 5.000 . 6.000 2.578 2.471 2.661 . 0 0 "[ . 1 .]" 1
49 1 76 SER H 1 78 ILE H 5.000 . 6.000 4.027 3.904 4.117 . 0 0 "[ . 1 .]" 1
50 1 77 LYS H 1 78 ILE H 5.000 . 6.000 2.513 2.419 2.580 . 0 0 "[ . 1 .]" 1
51 1 80 LYS H 1 81 LEU H 5.000 . 6.000 2.562 2.456 2.657 . 0 0 "[ . 1 .]" 1
52 1 80 LYS H 1 82 ILE H 5.000 . 6.000 4.194 3.955 4.401 . 0 0 "[ . 1 .]" 1
53 1 81 LEU H 1 82 ILE H 5.000 . 6.000 2.622 2.521 2.762 . 0 0 "[ . 1 .]" 1
54 1 82 ILE H 1 83 GLU H 5.000 . 6.000 2.601 2.523 2.680 . 0 0 "[ . 1 .]" 1
55 1 82 ILE H 1 84 THR H 5.000 . 6.000 4.005 3.797 4.125 . 0 0 "[ . 1 .]" 1
56 1 83 GLU H 1 84 THR H 5.000 . 6.000 2.569 2.438 2.654 . 0 0 "[ . 1 .]" 1
57 1 84 THR H 1 85 LEU H 5.000 . 6.000 2.519 2.293 2.616 . 0 0 "[ . 1 .]" 1
58 2 11 GLU H 2 12 LEU H 5.000 . 6.000 2.591 2.471 2.706 . 0 0 "[ . 1 .]" 1
59 2 12 LEU H 2 13 LEU H 5.000 . 6.000 2.857 2.778 2.948 . 0 0 "[ . 1 .]" 1
60 2 12 LEU H 2 14 ASP H 5.000 . 6.000 4.099 3.933 4.202 . 0 0 "[ . 1 .]" 1
61 2 13 LEU H 2 14 ASP H 5.000 . 6.000 2.609 2.467 2.717 . 0 0 "[ . 1 .]" 1
62 2 20 GLU H 2 21 ILE H 5.000 . 6.000 2.966 2.791 3.130 . 0 0 "[ . 1 .]" 1
63 2 20 GLU H 2 22 GLU H 5.000 . 6.000 3.866 3.731 4.053 . 0 0 "[ . 1 .]" 1
64 2 21 ILE H 2 22 GLU H 5.000 . 6.000 2.669 2.598 2.834 . 0 0 "[ . 1 .]" 1
65 2 21 ILE H 2 23 ALA H 5.000 . 6.000 4.390 4.263 4.576 . 0 0 "[ . 1 .]" 1
66 2 33 VAL H 2 34 VAL H 5.000 . 6.000 2.641 2.393 2.803 . 0 0 "[ . 1 .]" 1
67 2 41 LEU H 2 42 SER H 5.000 . 6.000 2.720 1.996 4.203 . 0 0 "[ . 1 .]" 1
68 2 41 LEU H 2 43 GLU H 5.000 . 6.000 4.422 3.109 6.838 0.838 1 2 "[+ - 1 .]" 1
69 2 42 SER H 2 43 GLU H 5.000 . 6.000 2.569 2.067 2.926 . 0 0 "[ . 1 .]" 1
70 2 42 SER H 2 44 LYS H 5.000 . 6.000 3.781 2.712 4.427 . 0 0 "[ . 1 .]" 1
71 2 44 LYS H 2 45 ALA H 5.000 . 6.000 2.601 2.482 2.793 . 0 0 "[ . 1 .]" 1
72 2 44 LYS H 2 46 LYS H 5.000 . 6.000 4.247 3.910 4.732 . 0 0 "[ . 1 .]" 1
73 2 45 ALA H 2 46 LYS H 5.000 . 6.000 2.581 2.428 2.724 . 0 0 "[ . 1 .]" 1
74 2 45 ALA H 2 47 THR H 5.000 . 6.000 4.162 3.930 4.494 . 0 0 "[ . 1 .]" 1
75 2 46 LYS H 2 47 THR H 5.000 . 6.000 2.655 2.558 2.822 . 0 0 "[ . 1 .]" 1
76 2 46 LYS H 2 48 ASP H 5.000 . 6.000 4.261 3.922 4.456 . 0 0 "[ . 1 .]" 1
77 2 47 THR H 2 48 ASP H 5.000 . 6.000 2.441 2.140 2.586 . 0 0 "[ . 1 .]" 1
78 2 50 GLN H 2 51 ALA H 5.000 . 6.000 2.421 2.266 2.575 . 0 0 "[ . 1 .]" 1
79 2 50 GLN H 2 52 ALA H 5.000 . 6.000 3.952 3.822 4.082 . 0 0 "[ . 1 .]" 1
80 2 51 ALA H 2 52 ALA H 5.000 . 6.000 2.564 2.418 2.764 . 0 0 "[ . 1 .]" 1
81 2 53 GLU H 2 54 LYS H 5.000 . 6.000 2.592 2.486 2.770 . 0 0 "[ . 1 .]" 1
82 2 53 GLU H 2 55 LEU H 5.000 . 6.000 4.015 3.742 4.268 . 0 0 "[ . 1 .]" 1
83 2 53 GLU H 2 56 ASN H 5.000 . 6.000 4.792 4.528 5.242 . 0 0 "[ . 1 .]" 1
84 2 54 LYS H 2 55 LEU H 5.000 . 6.000 2.523 2.428 2.699 . 0 0 "[ . 1 .]" 1
85 2 54 LYS H 2 56 ASN H 5.000 . 6.000 3.930 3.638 4.254 . 0 0 "[ . 1 .]" 1
86 2 55 LEU H 2 56 ASN H 5.000 . 6.000 2.554 2.394 2.693 . 0 0 "[ . 1 .]" 1
87 2 56 ASN H 2 57 LYS H 5.000 . 6.000 2.512 2.295 2.630 . 0 0 "[ . 1 .]" 1
88 2 58 LEU H 2 59 ILE H 5.000 . 6.000 2.811 2.034 4.066 . 0 0 "[ . 1 .]" 1
89 2 72 ASP H 2 74 ALA H 5.000 . 6.000 3.787 3.608 3.915 . 0 0 "[ . 1 .]" 1
90 2 75 LEU H 2 76 SER H 5.000 . 6.000 2.551 2.399 2.619 . 0 0 "[ . 1 .]" 1
91 2 75 LEU H 2 77 LYS H 5.000 . 6.000 3.999 3.848 4.167 . 0 0 "[ . 1 .]" 1
92 2 75 LEU H 2 78 ILE H 5.000 . 6.000 4.871 4.721 5.217 . 0 0 "[ . 1 .]" 1
93 2 76 SER H 2 77 LYS H 5.000 . 6.000 2.579 2.528 2.630 . 0 0 "[ . 1 .]" 1
94 2 76 SER H 2 78 ILE H 5.000 . 6.000 4.052 3.926 4.166 . 0 0 "[ . 1 .]" 1
95 2 77 LYS H 2 78 ILE H 5.000 . 6.000 2.512 2.375 2.572 . 0 0 "[ . 1 .]" 1
96 2 80 LYS H 2 81 LEU H 5.000 . 6.000 2.549 2.461 2.688 . 0 0 "[ . 1 .]" 1
97 2 80 LYS H 2 82 ILE H 5.000 . 6.000 4.154 3.926 4.497 . 0 0 "[ . 1 .]" 1
98 2 81 LEU H 2 82 ILE H 5.000 . 6.000 2.607 2.502 2.738 . 0 0 "[ . 1 .]" 1
99 2 82 ILE H 2 83 GLU H 5.000 . 6.000 2.604 2.529 2.723 . 0 0 "[ . 1 .]" 1
100 2 82 ILE H 2 84 THR H 5.000 . 6.000 4.008 3.792 4.220 . 0 0 "[ . 1 .]" 1
101 2 83 GLU H 2 84 THR H 5.000 . 6.000 2.590 2.471 2.728 . 0 0 "[ . 1 .]" 1
102 2 84 THR H 2 85 LEU H 5.000 . 6.000 2.509 2.320 2.629 . 0 0 "[ . 1 .]" 1
103 1 14 ASP QB 2 71 TYR QE 4.500 3.000 6.000 4.304 3.422 6.189 0.189 10 0 "[ . 1 .]" 1
104 1 71 TYR QE 2 14 ASP QB 4.500 3.000 6.000 4.182 2.983 5.613 0.017 8 0 "[ . 1 .]" 1
105 1 14 ASP QB 2 75 LEU QD 4.500 3.000 6.000 9.933 8.227 10.987 4.987 2 15 [-+*************] 1
106 1 75 LEU QD 2 14 ASP QB 4.500 3.000 6.000 9.921 8.352 10.920 4.920 12 15 [-**********+***] 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 175
_Distance_constraint_stats_list.Viol_count 1013
_Distance_constraint_stats_list.Viol_total 4671.245
_Distance_constraint_stats_list.Viol_max 5.112
_Distance_constraint_stats_list.Viol_rms 0.3742
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1186
_Distance_constraint_stats_list.Viol_average_violations_only 0.3074
_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 9 ASN 2.003 0.233 13 0 "[ . 1 .]"
1 10 LYS 1.484 0.409 5 0 "[ . 1 .]"
1 11 GLU 0.227 0.099 5 0 "[ . 1 .]"
1 12 LEU 0.024 0.021 3 0 "[ . 1 .]"
1 13 LEU 2.010 0.233 13 0 "[ . 1 .]"
1 14 ASP 1.521 0.409 5 0 "[ . 1 .]"
1 15 LYS 0.508 0.099 5 0 "[ . 1 .]"
1 16 LYS 0.818 0.296 5 0 "[ . 1 .]"
1 17 ILE 2.362 0.394 9 0 "[ . 1 .]"
1 18 ARG 4.428 0.857 12 2 "[ -. 1 + .]"
1 19 SER 0.443 0.090 10 0 "[ . 1 .]"
1 20 GLU 0.800 0.296 5 0 "[ . 1 .]"
1 21 ILE 4.032 0.880 12 1 "[ . 1 + .]"
1 22 GLU 6.848 0.857 12 3 "[ -. *1 + .]"
1 23 ALA 0.163 0.090 10 0 "[ . 1 .]"
1 24 ILE 0.006 0.006 1 0 "[ . 1 .]"
1 25 LYS 3.689 0.880 12 1 "[ . 1 + .]"
1 26 LYS 3.116 0.763 9 1 "[ . +1 .]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 28 ILE 4.174 0.559 13 1 "[ . 1 + .]"
1 29 ALA 4.861 1.454 8 1 "[ . + 1 .]"
1 30 GLU 1.803 0.485 8 0 "[ . 1 .]"
1 31 PHE 4.544 0.559 13 1 "[ . 1 + .]"
1 32 ASP 2.848 1.454 8 1 "[ . + 1 .]"
1 33 VAL 1.145 0.200 12 0 "[ . 1 .]"
1 35 LYS 0.370 0.113 8 0 "[ . 1 .]"
1 40 GLU 36.852 2.878 5 11 "[*** +* *-** **]"
1 42 SER 0.367 0.064 11 0 "[ . 1 .]"
1 43 GLU 0.256 0.068 1 0 "[ . 1 .]"
1 44 LYS 37.983 2.878 5 11 "[*** +* *-** **]"
1 45 ALA 0.367 0.064 11 0 "[ . 1 .]"
1 46 LYS 0.256 0.068 1 0 "[ . 1 .]"
1 48 ASP 2.081 0.147 9 0 "[ . 1 .]"
1 49 PRO 0.071 0.029 5 0 "[ . 1 .]"
1 50 GLN 0.350 0.081 3 0 "[ . 1 .]"
1 51 ALA 0.139 0.070 12 0 "[ . 1 .]"
1 52 ALA 0.950 0.140 2 0 "[ . 1 .]"
1 53 GLU 0.071 0.029 5 0 "[ . 1 .]"
1 54 LYS 0.350 0.081 3 0 "[ . 1 .]"
1 55 LEU 0.139 0.070 12 0 "[ . 1 .]"
1 68 ARG 35.755 3.294 8 12 "[** ***+-* ****]"
1 69 LYS 9.518 1.705 7 4 "[- *. + 1 * .]"
1 70 LEU 5.611 1.009 4 2 "[ +. - 1 .]"
1 71 TYR 6.601 0.796 9 4 "[ * . +1*- .]"
1 72 ASP 41.167 3.294 8 12 "[** ***+-* ****]"
1 73 SER 12.101 1.705 7 4 "[- *. + 1 * .]"
1 74 ALA 6.479 1.009 4 2 "[ +. - 1 .]"
1 75 LEU 7.428 0.796 9 4 "[ * . +1*- .]"
1 76 SER 5.560 0.640 9 1 "[ . +1 .]"
1 77 LYS 3.719 0.321 9 0 "[ . 1 .]"
1 78 ILE 1.307 0.225 8 0 "[ . 1 .]"
1 79 GLU 1.101 0.154 8 0 "[ . 1 .]"
1 80 LYS 5.726 0.370 11 0 "[ . 1 .]"
1 81 LEU 1.136 0.227 11 0 "[ . 1 .]"
1 82 ILE 2.601 0.280 5 0 "[ . 1 .]"
1 83 GLU 0.273 0.152 1 0 "[ . 1 .]"
1 84 THR 5.578 0.370 11 0 "[ . 1 .]"
1 85 LEU 2.162 0.280 5 0 "[ . 1 .]"
2 9 ASN 2.598 0.341 11 0 "[ . 1 .]"
2 10 LYS 0.328 0.095 12 0 "[ . 1 .]"
2 11 GLU 2.050 0.192 2 0 "[ . 1 .]"
2 12 LEU 1.150 0.352 9 0 "[ . 1 .]"
2 13 LEU 2.662 0.341 11 0 "[ . 1 .]"
2 14 ASP 1.179 0.174 5 0 "[ . 1 .]"
2 15 LYS 3.273 0.285 10 0 "[ . 1 .]"
2 16 LYS 3.197 0.352 9 0 "[ . 1 .]"
2 17 ILE 3.127 0.392 4 0 "[ . 1 .]"
2 18 ARG 11.046 1.188 3 6 "[ *+-* 1 **]"
2 19 SER 1.267 0.285 10 0 "[ . 1 .]"
2 20 GLU 2.090 0.301 13 0 "[ . 1 .]"
2 21 ILE 7.990 1.286 5 3 "[ + 1 - *]"
2 22 GLU 13.371 1.188 3 6 "[ *+-* 1 **]"
2 23 ALA 0.044 0.044 12 0 "[ . 1 .]"
2 24 ILE 0.117 0.047 2 0 "[ . 1 .]"
2 25 LYS 7.298 1.286 5 3 "[ + 1 - *]"
2 26 LYS 4.857 0.523 2 1 "[ + . 1 .]"
2 27 ILE 0.000 0.000 . 0 "[ . 1 .]"
2 28 ILE 4.843 0.573 1 1 "[+ . 1 .]"
2 29 ALA 16.532 1.857 2 5 "[*+ -. * 1 * .]"
2 30 GLU 2.828 0.523 2 1 "[ + . 1 .]"
2 31 PHE 5.266 0.573 1 1 "[+ . 1 .]"
2 32 ASP 14.161 1.857 2 5 "[*+ -. * 1 * .]"
2 33 VAL 1.147 0.208 14 0 "[ . 1 .]"
2 35 LYS 0.497 0.140 11 0 "[ . 1 .]"
2 40 GLU 40.079 3.063 5 10 "[*- *+****1* * .]"
2 42 SER 0.513 0.090 12 0 "[ . 1 .]"
2 43 GLU 0.274 0.053 11 0 "[ . 1 .]"
2 44 LYS 40.800 3.063 5 10 "[*- *+****1* * .]"
2 45 ALA 0.513 0.090 12 0 "[ . 1 .]"
2 46 LYS 0.274 0.053 11 0 "[ . 1 .]"
2 48 ASP 1.374 0.100 13 0 "[ . 1 .]"
2 49 PRO 0.089 0.034 12 0 "[ . 1 .]"
2 50 GLN 0.772 0.097 12 0 "[ . 1 .]"
2 51 ALA 0.299 0.093 8 0 "[ . 1 .]"
2 52 ALA 0.654 0.100 13 0 "[ . 1 .]"
2 53 GLU 0.089 0.034 12 0 "[ . 1 .]"
2 54 LYS 0.772 0.097 12 0 "[ . 1 .]"
2 55 LEU 0.299 0.093 8 0 "[ . 1 .]"
2 68 ARG 23.827 5.112 13 11 "[* **.* **1**+-*]"
2 69 LYS 15.722 2.995 13 6 "[** .* - 1 *+ .]"
2 70 LEU 7.696 1.321 2 6 "[*+ **-* 1 .]"
2 71 TYR 2.941 0.516 11 1 "[ . 1+ .]"
2 72 ASP 28.051 5.112 13 11 "[* **.* **1**+-*]"
2 73 SER 17.343 2.995 13 6 "[** .* - 1 *+ .]"
2 74 ALA 9.090 1.321 2 6 "[*+ **-* 1 .]"
2 75 LEU 3.559 0.516 11 1 "[ . 1+ .]"
2 76 SER 5.245 0.428 7 0 "[ . 1 .]"
2 77 LYS 2.476 0.284 6 0 "[ . 1 .]"
2 78 ILE 1.665 0.327 12 0 "[ . 1 .]"
2 79 GLU 1.158 0.179 12 0 "[ . 1 .]"
2 80 LYS 4.774 0.332 8 0 "[ . 1 .]"
2 81 LEU 0.856 0.208 13 0 "[ . 1 .]"
2 82 ILE 3.203 0.379 1 0 "[ . 1 .]"
2 83 GLU 0.540 0.139 1 0 "[ . 1 .]"
2 84 THR 3.753 0.332 8 0 "[ . 1 .]"
2 85 LEU 2.933 0.379 1 0 "[ . 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 9 ASN O 1 13 LEU H 2.070 2.070 2.570 2.077 1.860 2.534 0.210 13 0 "[ . 1 .]" 2
2 1 9 ASN O 1 13 LEU N 3.070 3.070 3.570 3.054 2.837 3.500 0.233 13 0 "[ . 1 .]" 2
3 1 10 LYS O 1 14 ASP H 1.950 . 2.450 2.284 1.826 2.859 0.409 5 0 "[ . 1 .]" 2
4 1 10 LYS O 1 14 ASP N 2.950 2.950 3.450 3.158 2.747 3.708 0.258 5 0 "[ . 1 .]" 2
5 1 11 GLU O 1 15 LYS H 1.930 . 2.430 2.009 1.865 2.139 0.065 5 0 "[ . 1 .]" 2
6 1 11 GLU O 1 15 LYS N 2.930 2.930 3.430 2.976 2.831 3.123 0.099 5 0 "[ . 1 .]" 2
7 1 12 LEU O 1 16 LYS H 1.810 . 2.310 2.125 1.989 2.331 0.021 3 0 "[ . 1 .]" 2
8 1 12 LEU O 1 16 LYS N 2.810 2.810 3.310 3.022 2.888 3.236 . 0 0 "[ . 1 .]" 2
9 1 13 LEU O 1 17 ILE H 1.770 . 2.270 1.929 1.792 2.062 . 0 0 "[ . 1 .]" 2
10 1 13 LEU O 1 17 ILE N 2.770 2.770 3.270 2.902 2.764 3.026 0.006 11 0 "[ . 1 .]" 2
11 1 14 ASP O 1 18 ARG H 1.890 . 2.390 2.134 1.980 2.344 . 0 0 "[ . 1 .]" 2
12 1 14 ASP O 1 18 ARG N 2.890 2.890 3.390 3.007 2.853 3.135 0.037 12 0 "[ . 1 .]" 2
13 1 15 LYS O 1 19 SER H 2.130 2.130 2.630 2.423 2.243 2.657 0.027 4 0 "[ . 1 .]" 2
14 1 15 LYS O 1 19 SER N 3.130 3.130 3.630 3.188 3.048 3.343 0.082 8 0 "[ . 1 .]" 2
15 1 16 LYS O 1 20 GLU H 2.140 2.140 2.640 2.334 1.928 2.568 0.212 5 0 "[ . 1 .]" 2
16 1 16 LYS O 1 20 GLU N 3.140 3.140 3.640 3.193 2.844 3.347 0.296 5 0 "[ . 1 .]" 2
17 1 17 ILE O 1 21 ILE H 2.140 2.140 2.640 2.695 2.425 3.034 0.394 9 0 "[ . 1 .]" 2
18 1 17 ILE O 1 21 ILE N 3.140 3.140 3.640 3.654 3.398 3.971 0.331 9 0 "[ . 1 .]" 2
19 1 18 ARG O 1 22 GLU H 2.110 2.110 2.610 2.809 2.406 3.467 0.857 12 2 "[ -. 1 + .]" 2
20 1 18 ARG O 1 22 GLU N 3.110 3.110 3.610 3.556 3.235 3.854 0.244 12 0 "[ . 1 .]" 2
21 1 19 SER O 1 23 ALA H 1.790 . 2.290 1.975 1.792 2.149 . 0 0 "[ . 1 .]" 2
22 1 19 SER O 1 23 ALA N 2.790 2.790 3.290 2.876 2.700 3.046 0.090 10 0 "[ . 1 .]" 2
23 1 20 GLU O 1 24 ILE H 1.870 . 2.370 2.060 1.888 2.362 . 0 0 "[ . 1 .]" 2
24 1 20 GLU O 1 24 ILE N 2.870 2.870 3.370 3.024 2.864 3.319 0.006 1 0 "[ . 1 .]" 2
25 1 21 ILE O 1 25 LYS H 1.860 . 2.360 2.191 1.907 3.240 0.880 12 1 "[ . 1 + .]" 2
26 1 21 ILE O 1 25 LYS N 2.860 2.860 3.360 3.032 2.825 3.931 0.571 12 1 "[ . 1 + .]" 2
27 1 22 GLU O 1 26 LYS H 1.910 . 2.410 2.501 2.171 3.173 0.763 9 1 "[ . +1 .]" 2
28 1 22 GLU O 1 26 LYS N 2.910 2.910 3.410 3.278 3.033 3.880 0.470 9 0 "[ . 1 .]" 2
29 1 23 ALA O 1 27 ILE H 1.840 . 2.340 2.118 1.955 2.264 . 0 0 "[ . 1 .]" 2
30 1 23 ALA O 1 27 ILE N 2.840 2.840 3.340 3.030 2.907 3.174 . 0 0 "[ . 1 .]" 2
31 1 24 ILE O 1 28 ILE H 1.890 . 2.390 2.067 1.954 2.243 . 0 0 "[ . 1 .]" 2
32 1 24 ILE O 1 28 ILE N 2.890 2.890 3.390 3.019 2.911 3.187 . 0 0 "[ . 1 .]" 2
33 1 25 LYS O 1 29 ALA H 2.240 2.240 2.740 2.719 2.320 3.207 0.467 13 0 "[ . 1 .]" 2
34 1 25 LYS O 1 29 ALA N 3.240 3.240 3.740 3.447 3.102 3.883 0.143 14 0 "[ . 1 .]" 2
35 1 26 LYS O 1 30 GLU H 1.940 . 2.440 2.196 1.930 2.925 0.485 8 0 "[ . 1 .]" 2
36 1 26 LYS O 1 30 GLU N 2.940 2.940 3.440 3.023 2.859 3.255 0.081 5 0 "[ . 1 .]" 2
37 1 28 ILE O 1 31 PHE H 2.230 2.230 2.730 2.931 2.577 3.289 0.559 13 1 "[ . 1 + .]" 2
38 1 28 ILE O 1 31 PHE N 3.230 3.230 3.730 3.686 3.378 4.101 0.371 13 0 "[ . 1 .]" 2
39 1 29 ALA O 1 32 ASP H 1.980 . 2.480 2.489 2.198 3.934 1.454 8 1 "[ . + 1 .]" 2
40 1 29 ALA O 1 32 ASP N 2.980 2.980 3.480 3.229 3.023 4.583 1.103 8 1 "[ . + 1 .]" 2
41 1 30 GLU O 1 33 VAL H 2.170 2.170 2.670 2.648 2.407 2.870 0.200 12 0 "[ . 1 .]" 2
42 1 30 GLU O 1 33 VAL N 3.170 3.170 3.670 3.155 3.030 3.297 0.140 3 0 "[ . 1 .]" 2
43 1 31 PHE O 1 35 LYS H 1.970 . 2.570 2.278 1.929 2.601 0.041 8 0 "[ . 1 .]" 2
44 1 31 PHE O 1 35 LYS N 2.970 2.970 3.570 3.135 2.857 3.386 0.113 8 0 "[ . 1 .]" 2
45 1 68 ARG O 1 72 ASP H 1.850 . 2.350 3.588 1.773 5.644 3.294 8 12 "[** ***+** ***-]" 2
46 1 68 ARG O 1 72 ASP N 2.850 2.850 3.350 4.344 2.657 6.606 3.256 8 11 "[** ***+-* * **]" 2
47 1 69 LYS O 1 73 SER H 1.970 . 2.470 2.737 1.994 4.175 1.705 7 4 "[* *. + 1 - .]" 2
48 1 69 LYS O 1 73 SER N 2.970 2.970 3.470 3.616 2.923 4.957 1.487 7 3 "[- *. + 1 .]" 2
49 1 70 LEU O 1 74 ALA H 2.050 2.050 2.550 2.732 2.096 3.559 1.009 4 2 "[ +. - 1 .]" 2
50 1 70 LEU O 1 74 ALA N 3.050 3.050 3.550 3.426 2.900 4.336 0.786 4 1 "[ +. 1 .]" 2
51 1 71 TYR O 1 75 LEU H 1.990 . 2.490 2.747 2.327 3.286 0.796 9 4 "[ * . +1*- .]" 2
52 1 71 TYR O 1 75 LEU N 2.990 2.990 3.490 3.578 3.107 4.138 0.648 9 2 "[ . +1- .]" 2
53 1 72 ASP O 1 76 SER H 2.000 . 2.500 2.633 2.021 3.140 0.640 9 1 "[ . +1 .]" 2
54 1 72 ASP O 1 76 SER N 3.000 3.000 3.500 3.517 2.938 4.028 0.528 9 1 "[ . +1 .]" 2
55 1 73 SER O 1 77 LYS H 2.270 2.270 2.770 2.371 2.123 2.955 0.185 7 0 "[ . 1 .]" 2
56 1 73 SER O 1 77 LYS N 3.270 3.270 3.770 3.181 2.949 3.699 0.321 9 0 "[ . 1 .]" 2
57 1 74 ALA O 1 78 ILE H 2.220 2.220 2.720 2.419 2.126 2.677 0.094 8 0 "[ . 1 .]" 2
58 1 74 ALA O 1 78 ILE N 3.220 3.220 3.720 3.253 2.995 3.491 0.225 8 0 "[ . 1 .]" 2
59 1 75 LEU O 1 79 GLU H 2.070 2.070 2.570 2.200 1.987 2.459 0.083 8 0 "[ . 1 .]" 2
60 1 75 LEU O 1 79 GLU N 3.070 3.070 3.570 3.064 2.916 3.324 0.154 8 0 "[ . 1 .]" 2
61 1 76 SER O 1 80 LYS H 2.020 2.020 2.520 2.328 2.146 2.612 0.092 9 0 "[ . 1 .]" 2
62 1 76 SER O 1 80 LYS N 3.020 3.020 3.520 3.192 3.031 3.412 . 0 0 "[ . 1 .]" 2
63 1 77 LYS O 1 81 LEU H 2.180 2.180 2.680 2.404 2.119 2.757 0.077 9 0 "[ . 1 .]" 2
64 1 77 LYS O 1 81 LEU N 3.180 3.180 3.680 3.215 2.953 3.544 0.227 11 0 "[ . 1 .]" 2
65 1 78 ILE O 1 82 ILE H 2.020 2.020 2.520 2.242 1.962 2.507 0.058 15 0 "[ . 1 .]" 2
66 1 78 ILE O 1 82 ILE N 3.020 3.020 3.520 3.153 2.922 3.392 0.098 1 0 "[ . 1 .]" 2
67 1 79 GLU O 1 83 GLU H 1.960 . 2.460 2.131 1.871 2.405 0.089 1 0 "[ . 1 .]" 2
68 1 79 GLU O 1 83 GLU N 2.960 2.960 3.460 3.025 2.808 3.247 0.152 1 0 "[ . 1 .]" 2
69 1 80 LYS O 1 84 THR H 2.150 2.150 2.650 2.060 1.928 2.301 0.222 11 0 "[ . 1 .]" 2
70 1 80 LYS O 1 84 THR N 3.150 3.150 3.650 2.884 2.780 2.992 0.370 11 0 "[ . 1 .]" 2
71 1 82 ILE O 1 85 LEU H 2.290 2.290 2.790 2.417 2.246 2.561 0.044 5 0 "[ . 1 .]" 2
72 1 82 ILE O 1 85 LEU N 3.290 3.290 3.790 3.151 3.010 3.327 0.280 5 0 "[ . 1 .]" 2
73 2 9 ASN O 2 13 LEU H 2.070 2.070 2.570 2.036 1.744 2.250 0.326 11 0 "[ . 1 .]" 2
74 2 9 ASN O 2 13 LEU N 3.070 3.070 3.570 3.008 2.729 3.213 0.341 11 0 "[ . 1 .]" 2
75 2 10 LYS O 2 14 ASP H 1.950 . 2.450 2.080 1.919 2.297 0.031 10 0 "[ . 1 .]" 2
76 2 10 LYS O 2 14 ASP N 2.950 2.950 3.450 2.998 2.855 3.154 0.095 12 0 "[ . 1 .]" 2
77 2 11 GLU O 2 15 LYS H 1.930 . 2.430 1.899 1.781 2.032 0.149 2 0 "[ . 1 .]" 2
78 2 11 GLU O 2 15 LYS N 2.930 2.930 3.430 2.845 2.738 2.957 0.192 2 0 "[ . 1 .]" 2
79 2 12 LEU O 2 16 LYS H 1.810 . 2.310 2.254 2.012 2.662 0.352 9 0 "[ . 1 .]" 2
80 2 12 LEU O 2 16 LYS N 2.810 2.810 3.310 3.136 2.885 3.516 0.206 9 0 "[ . 1 .]" 2
81 2 13 LEU O 2 17 ILE H 1.770 . 2.270 1.920 1.756 2.062 0.014 12 0 "[ . 1 .]" 2
82 2 13 LEU O 2 17 ILE N 2.770 2.770 3.270 2.890 2.733 3.020 0.037 12 0 "[ . 1 .]" 2
83 2 14 ASP O 2 18 ARG H 1.890 . 2.390 1.984 1.798 2.210 0.092 5 0 "[ . 1 .]" 2
84 2 14 ASP O 2 18 ARG N 2.890 2.890 3.390 2.885 2.716 3.134 0.174 5 0 "[ . 1 .]" 2
85 2 15 LYS O 2 19 SER H 2.130 2.130 2.630 2.510 2.119 2.915 0.285 10 0 "[ . 1 .]" 2
86 2 15 LYS O 2 19 SER N 3.130 3.130 3.630 3.269 2.979 3.626 0.151 1 0 "[ . 1 .]" 2
87 2 16 LYS O 2 20 GLU H 2.140 2.140 2.640 2.203 1.982 2.498 0.158 13 0 "[ . 1 .]" 2
88 2 16 LYS O 2 20 GLU N 3.140 3.140 3.640 3.037 2.839 3.207 0.301 13 0 "[ . 1 .]" 2
89 2 17 ILE O 2 21 ILE H 2.140 2.140 2.640 2.716 2.285 3.032 0.392 4 0 "[ . 1 .]" 2
90 2 17 ILE O 2 21 ILE N 3.140 3.140 3.640 3.670 3.267 3.939 0.299 4 0 "[ . 1 .]" 2
91 2 18 ARG O 2 22 GLU H 2.110 2.110 2.610 3.098 2.497 3.798 1.188 3 6 "[ *+-* 1 **]" 2
92 2 18 ARG O 2 22 GLU N 3.110 3.110 3.610 3.751 3.361 4.398 0.788 3 1 "[ + . 1 .]" 2
93 2 19 SER O 2 23 ALA H 1.790 . 2.290 2.067 1.854 2.274 . 0 0 "[ . 1 .]" 2
94 2 19 SER O 2 23 ALA N 2.790 2.790 3.290 2.966 2.746 3.147 0.044 12 0 "[ . 1 .]" 2
95 2 20 GLU O 2 24 ILE H 1.870 . 2.370 2.104 1.900 2.410 0.040 3 0 "[ . 1 .]" 2
96 2 20 GLU O 2 24 ILE N 2.870 2.870 3.370 3.072 2.877 3.373 0.003 3 0 "[ . 1 .]" 2
97 2 21 ILE O 2 25 LYS H 1.860 . 2.360 2.409 1.918 3.646 1.286 5 3 "[ + 1 - *]" 2
98 2 21 ILE O 2 25 LYS N 2.860 2.860 3.360 3.220 2.843 4.388 1.028 5 1 "[ + 1 .]" 2
99 2 22 GLU O 2 26 LYS H 1.910 . 2.410 2.577 2.285 2.797 0.387 4 0 "[ . 1 .]" 2
100 2 22 GLU O 2 26 LYS N 2.910 2.910 3.410 3.345 3.079 3.590 0.180 4 0 "[ . 1 .]" 2
101 2 23 ALA O 2 27 ILE H 1.840 . 2.340 2.086 1.902 2.275 . 0 0 "[ . 1 .]" 2
102 2 23 ALA O 2 27 ILE N 2.840 2.840 3.340 3.003 2.850 3.139 . 0 0 "[ . 1 .]" 2
103 2 24 ILE O 2 28 ILE H 1.890 . 2.390 2.129 1.974 2.437 0.047 2 0 "[ . 1 .]" 2
104 2 24 ILE O 2 28 ILE N 2.890 2.890 3.390 3.080 2.942 3.357 . 0 0 "[ . 1 .]" 2
105 2 25 LYS O 2 29 ALA H 2.240 2.240 2.740 2.791 2.178 3.137 0.397 5 0 "[ . 1 .]" 2
106 2 25 LYS O 2 29 ALA N 3.240 3.240 3.740 3.518 3.069 3.855 0.171 13 0 "[ . 1 .]" 2
107 2 26 LYS O 2 30 GLU H 1.940 . 2.440 2.392 2.046 2.963 0.523 2 1 "[ + . 1 .]" 2
108 2 26 LYS O 2 30 GLU N 2.940 2.940 3.440 3.075 2.885 3.282 0.055 7 0 "[ . 1 .]" 2
109 2 28 ILE O 2 31 PHE H 2.230 2.230 2.730 2.940 2.479 3.303 0.573 1 1 "[+ . 1 .]" 2
110 2 28 ILE O 2 31 PHE N 3.230 3.230 3.730 3.706 3.255 4.130 0.400 1 0 "[ . 1 .]" 2
111 2 29 ALA O 2 32 ASP H 1.980 . 2.480 3.078 2.490 4.337 1.857 2 5 "[*+ -. * 1 * .]" 2
112 2 29 ALA O 2 32 ASP N 2.980 2.980 3.480 3.715 3.191 5.009 1.529 2 5 "[*+ -. * 1 * .]" 2
113 2 30 GLU O 2 33 VAL H 2.170 2.170 2.670 2.528 2.254 2.715 0.045 2 0 "[ . 1 .]" 2
114 2 30 GLU O 2 33 VAL N 3.170 3.170 3.670 3.105 2.962 3.299 0.208 14 0 "[ . 1 .]" 2
115 2 31 PHE O 2 35 LYS H 1.970 . 2.570 2.126 1.952 2.508 0.018 11 0 "[ . 1 .]" 2
116 2 31 PHE O 2 35 LYS N 2.970 2.970 3.570 3.035 2.830 3.477 0.140 11 0 "[ . 1 .]" 2
117 2 68 ARG O 2 72 ASP N 2.850 2.850 3.350 4.857 2.906 8.462 5.112 13 11 "[* **.* **1**+-*]" 2
118 2 69 LYS O 2 73 SER H 1.970 . 2.470 2.935 2.013 5.465 2.995 13 6 "[** .* - 1 *+ .]" 2
119 2 69 LYS O 2 73 SER N 2.970 2.970 3.470 3.839 2.923 6.377 2.907 13 4 "[-* .* 1 + .]" 2
120 2 70 LEU O 2 74 ALA H 2.050 2.050 2.550 2.738 2.151 3.871 1.321 2 6 "[*+ **-* 1 .]" 2
121 2 70 LEU O 2 74 ALA N 3.050 3.050 3.550 3.476 2.917 4.591 1.041 2 1 "[ + . 1 .]" 2
122 2 71 TYR O 2 75 LEU H 1.990 . 2.490 2.571 2.045 3.006 0.516 11 1 "[ . 1+ .]" 2
123 2 71 TYR O 2 75 LEU N 2.990 2.990 3.490 3.390 2.856 3.730 0.240 1 0 "[ . 1 .]" 2
124 2 72 ASP O 2 76 SER H 2.000 . 2.500 2.649 2.342 2.928 0.428 7 0 "[ . 1 .]" 2
125 2 72 ASP O 2 76 SER N 3.000 3.000 3.500 3.518 3.204 3.819 0.319 7 0 "[ . 1 .]" 2
126 2 73 SER O 2 77 LYS H 2.270 2.270 2.770 2.483 2.215 2.955 0.185 12 0 "[ . 1 .]" 2
127 2 73 SER O 2 77 LYS N 3.270 3.270 3.770 3.288 2.986 3.632 0.284 6 0 "[ . 1 .]" 2
128 2 74 ALA O 2 78 ILE H 2.220 2.220 2.720 2.452 2.100 3.047 0.327 12 0 "[ . 1 .]" 2
129 2 74 ALA O 2 78 ILE N 3.220 3.220 3.720 3.284 2.982 3.806 0.238 14 0 "[ . 1 .]" 2
130 2 75 LEU O 2 79 GLU H 2.070 2.070 2.570 2.326 2.055 2.749 0.179 12 0 "[ . 1 .]" 2
131 2 75 LEU O 2 79 GLU N 3.070 3.070 3.570 3.185 2.958 3.614 0.112 13 0 "[ . 1 .]" 2
132 2 76 SER O 2 80 LYS H 2.020 2.020 2.520 2.456 2.080 2.818 0.298 9 0 "[ . 1 .]" 2
133 2 76 SER O 2 80 LYS N 3.020 3.020 3.520 3.297 2.989 3.675 0.155 8 0 "[ . 1 .]" 2
134 2 77 LYS O 2 81 LEU H 2.180 2.180 2.680 2.451 2.093 2.868 0.188 9 0 "[ . 1 .]" 2
135 2 77 LYS O 2 81 LEU N 3.180 3.180 3.680 3.266 2.972 3.600 0.208 13 0 "[ . 1 .]" 2
136 2 78 ILE O 2 82 ILE H 2.020 2.020 2.520 2.281 1.976 2.580 0.060 9 0 "[ . 1 .]" 2
137 2 78 ILE O 2 82 ILE N 3.020 3.020 3.520 3.185 2.932 3.515 0.088 1 0 "[ . 1 .]" 2
138 2 79 GLU O 2 83 GLU H 1.960 . 2.460 2.172 1.869 2.566 0.106 6 0 "[ . 1 .]" 2
139 2 79 GLU O 2 83 GLU N 2.960 2.960 3.460 3.058 2.821 3.404 0.139 1 0 "[ . 1 .]" 2
140 2 80 LYS O 2 84 THR H 2.150 2.150 2.650 2.138 1.931 2.343 0.219 4 0 "[ . 1 .]" 2
141 2 80 LYS O 2 84 THR N 3.150 3.150 3.650 2.953 2.818 3.143 0.332 8 0 "[ . 1 .]" 2
142 2 82 ILE O 2 85 LEU H 2.290 2.290 2.790 2.371 2.144 2.510 0.146 1 0 "[ . 1 .]" 2
143 2 82 ILE O 2 85 LEU N 3.290 3.290 3.790 3.105 2.911 3.255 0.379 1 0 "[ . 1 .]" 2
144 1 40 GLU O 1 44 LYS H 2.020 2.020 2.620 3.885 2.155 5.498 2.878 5 11 "[*** +* *-** **]" 2
145 1 40 GLU O 1 44 LYS N 3.020 3.020 3.620 4.638 3.009 6.326 2.706 5 11 "[*** +* *-** **]" 2
146 1 42 SER O 1 45 ALA H 1.900 . 2.500 2.494 2.351 2.564 0.064 11 0 "[ . 1 .]" 2
147 1 42 SER O 1 45 ALA N 2.900 2.900 3.500 3.254 3.129 3.423 . 0 0 "[ . 1 .]" 2
148 1 43 GLU O 1 46 LYS H 2.320 2.320 2.920 2.767 2.386 2.988 0.068 1 0 "[ . 1 .]" 2
149 1 43 GLU O 1 46 LYS N 3.320 3.320 3.920 3.441 3.253 3.821 0.067 3 0 "[ . 1 .]" 2
150 1 44 LYS O 1 48 ASP H 1.890 . 2.390 1.964 1.817 2.194 0.073 1 0 "[ . 1 .]" 2
151 1 44 LYS O 1 48 ASP N 2.890 2.890 3.390 2.833 2.743 3.001 0.147 9 0 "[ . 1 .]" 2
152 1 48 ASP O 1 52 ALA H 2.350 2.350 2.850 2.404 2.296 2.542 0.054 2 0 "[ . 1 .]" 2
153 1 48 ASP O 1 52 ALA N 3.350 3.350 3.850 3.303 3.210 3.442 0.140 2 0 "[ . 1 .]" 2
154 1 49 PRO O 1 53 GLU H 2.160 2.160 2.660 2.534 2.267 2.689 0.029 5 0 "[ . 1 .]" 2
155 1 49 PRO O 1 53 GLU N 3.160 3.160 3.660 3.387 3.196 3.532 . 0 0 "[ . 1 .]" 2
156 1 50 GLN O 1 54 LYS H 2.300 2.300 2.800 2.481 2.330 2.843 0.043 13 0 "[ . 1 .]" 2
157 1 50 GLN O 1 54 LYS N 3.300 3.300 3.800 3.357 3.219 3.662 0.081 3 0 "[ . 1 .]" 2
158 1 51 ALA O 1 55 LEU H 1.840 . 2.340 2.042 1.793 2.228 0.047 12 0 "[ . 1 .]" 2
159 1 51 ALA O 1 55 LEU N 2.840 2.840 3.340 2.974 2.770 3.138 0.070 12 0 "[ . 1 .]" 2
160 2 40 GLU O 2 44 LYS H 2.020 2.020 2.620 3.905 1.844 5.683 3.063 5 10 "[*- *+****1* * .]" 2
161 2 40 GLU O 2 44 LYS N 3.020 3.020 3.620 4.708 2.785 6.609 2.989 5 10 "[*- *+****1* * .]" 2
162 2 42 SER O 2 45 ALA H 1.900 . 2.500 2.495 2.278 2.590 0.090 12 0 "[ . 1 .]" 2
163 2 42 SER O 2 45 ALA N 2.900 2.900 3.500 3.253 3.042 3.443 . 0 0 "[ . 1 .]" 2
164 2 43 GLU O 2 46 LYS H 2.320 2.320 2.920 2.724 2.465 2.967 0.047 12 0 "[ . 1 .]" 2
165 2 43 GLU O 2 46 LYS N 3.320 3.320 3.920 3.409 3.267 3.647 0.053 11 0 "[ . 1 .]" 2
166 2 44 LYS O 2 48 ASP H 1.890 . 2.390 1.961 1.853 2.400 0.037 2 0 "[ . 1 .]" 2
167 2 44 LYS O 2 48 ASP N 2.890 2.890 3.390 2.889 2.811 3.222 0.079 5 0 "[ . 1 .]" 2
168 2 48 ASP O 2 52 ALA H 2.350 2.350 2.850 2.456 2.327 2.804 0.023 11 0 "[ . 1 .]" 2
169 2 48 ASP O 2 52 ALA N 3.350 3.350 3.850 3.356 3.250 3.657 0.100 13 0 "[ . 1 .]" 2
170 2 49 PRO O 2 53 GLU H 2.160 2.160 2.660 2.482 2.259 2.694 0.034 12 0 "[ . 1 .]" 2
171 2 49 PRO O 2 53 GLU N 3.160 3.160 3.660 3.324 3.126 3.648 0.034 3 0 "[ . 1 .]" 2
172 2 50 GLN O 2 54 LYS H 2.300 2.300 2.800 2.425 2.298 2.803 0.003 13 0 "[ . 1 .]" 2
173 2 50 GLN O 2 54 LYS N 3.300 3.300 3.800 3.287 3.203 3.669 0.097 12 0 "[ . 1 .]" 2
174 2 51 ALA O 2 55 LEU H 1.840 . 2.340 2.090 1.831 2.433 0.093 8 0 "[ . 1 .]" 2
175 2 51 ALA O 2 55 LEU N 2.840 2.840 3.340 2.975 2.753 3.248 0.087 3 0 "[ . 1 .]" 2
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