NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434963 |
2jy8   |
15592 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jy8
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 158
_Distance_constraint_stats_list.Viol_count 291
_Distance_constraint_stats_list.Viol_total 739.803
_Distance_constraint_stats_list.Viol_max 0.441
_Distance_constraint_stats_list.Viol_rms 0.0450
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0106
_Distance_constraint_stats_list.Viol_average_violations_only 0.1211
_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 4 PRO 0.830 0.296 3 0 "[ . 1 . 2 ]"
1 5 GLU 1.424 0.296 3 0 "[ . 1 . 2 ]"
1 6 ALA 1.540 0.244 3 0 "[ . 1 . 2 ]"
1 7 ASP 0.511 0.198 10 0 "[ . 1 . 2 ]"
1 8 PRO 0.128 0.077 19 0 "[ . 1 . 2 ]"
1 9 ARG 0.775 0.121 4 0 "[ . 1 . 2 ]"
1 10 LEU 0.017 0.017 5 0 "[ . 1 . 2 ]"
1 11 ILE 0.032 0.032 2 0 "[ . 1 . 2 ]"
1 12 GLU 5.990 0.441 20 0 "[ . 1 . 2 ]"
1 13 SER 0.224 0.068 18 0 "[ . 1 . 2 ]"
1 14 LEU 5.862 0.441 20 0 "[ . 1 . 2 ]"
1 15 SER 2.312 0.171 6 0 "[ . 1 . 2 ]"
1 16 GLN 2.342 0.171 6 0 "[ . 1 . 2 ]"
1 17 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 LEU 0.122 0.081 12 0 "[ . 1 . 2 ]"
1 19 SER 1.336 0.295 9 0 "[ . 1 . 2 ]"
1 20 MET 0.098 0.062 2 0 "[ . 1 . 2 ]"
1 21 GLY 0.107 0.081 12 0 "[ . 1 . 2 ]"
1 22 PHE 3.100 0.295 9 0 "[ . 1 . 2 ]"
1 23 SER 0.128 0.043 19 0 "[ . 1 . 2 ]"
1 24 ASP 0.490 0.085 16 0 "[ . 1 . 2 ]"
1 25 GLU 0.246 0.085 16 0 "[ . 1 . 2 ]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 GLY 0.331 0.109 10 0 "[ . 1 . 2 ]"
1 28 TRP 0.175 0.040 3 0 "[ . 1 . 2 ]"
1 29 LEU 0.029 0.029 9 0 "[ . 1 . 2 ]"
1 30 THR 0.182 0.109 10 0 "[ . 1 . 2 ]"
1 31 ARG 0.044 0.024 19 0 "[ . 1 . 2 ]"
1 32 LEU 1.619 0.302 14 0 "[ . 1 . 2 ]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 GLN 1.645 0.302 14 0 "[ . 1 . 2 ]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 LYS 1.464 0.245 11 0 "[ . 1 . 2 ]"
1 37 ASN 5.631 0.376 4 0 "[ . 1 . 2 ]"
1 38 TYR 8.389 0.376 4 0 "[ . 1 . 2 ]"
1 39 ASP 2.315 0.259 21 0 "[ . 1 . 2 ]"
1 40 ILE 1.868 0.221 7 0 "[ . 1 . 2 ]"
1 41 GLY 2.705 0.206 19 0 "[ . 1 . 2 ]"
1 42 ALA 2.619 0.206 19 0 "[ . 1 . 2 ]"
1 43 ALA 2.639 0.242 1 0 "[ . 1 . 2 ]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 ASP 0.341 0.097 7 0 "[ . 1 . 2 ]"
1 46 THR 4.613 0.334 14 0 "[ . 1 . 2 ]"
1 47 ILE 1.666 0.182 2 0 "[ . 1 . 2 ]"
1 48 GLN 4.507 0.334 14 0 "[ . 1 . 2 ]"
1 49 TYR 0.059 0.033 7 0 "[ . 1 . 2 ]"
1 50 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 HIS 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 5 GLU H 1 6 ALA H 4.000 . 4.500 2.635 2.207 3.254 . 0 0 "[ . 1 . 2 ]" 1
2 1 6 ALA H 1 7 ASP H 4.000 . 4.500 2.832 1.857 4.348 . 0 0 "[ . 1 . 2 ]" 1
3 1 6 ALA H 1 9 ARG H 5.000 . 5.500 5.382 4.217 5.621 0.121 4 0 "[ . 1 . 2 ]" 1
4 1 9 ARG H 1 10 LEU H 5.000 . 5.500 2.745 2.269 2.919 . 0 0 "[ . 1 . 2 ]" 1
5 1 10 LEU H 1 11 ILE H 5.000 . 5.500 2.619 2.163 2.952 . 0 0 "[ . 1 . 2 ]" 1
6 1 10 LEU H 1 13 SER H 5.000 . 5.500 4.757 4.206 5.283 . 0 0 "[ . 1 . 2 ]" 1
7 1 10 LEU H 1 12 GLU H 5.000 . 5.500 4.100 3.423 4.822 . 0 0 "[ . 1 . 2 ]" 1
8 1 11 ILE H 1 12 GLU H 4.000 . 4.500 2.889 2.440 3.165 . 0 0 "[ . 1 . 2 ]" 1
9 1 13 SER H 1 14 LEU H 5.000 . 5.500 2.732 2.502 2.954 . 0 0 "[ . 1 . 2 ]" 1
10 1 11 ILE H 1 14 LEU H 5.000 . 5.500 4.994 4.516 5.458 . 0 0 "[ . 1 . 2 ]" 1
11 1 14 LEU H 1 15 SER H 4.000 . 4.500 2.438 2.225 2.657 . 0 0 "[ . 1 . 2 ]" 1
12 1 14 LEU H 1 16 GLN H 5.000 . 5.500 4.179 3.643 4.712 . 0 0 "[ . 1 . 2 ]" 1
13 1 16 GLN H 1 17 MET H 5.000 . 5.500 2.642 2.115 3.270 . 0 0 "[ . 1 . 2 ]" 1
14 1 17 MET H 1 18 LEU H 5.000 . 5.500 2.488 2.173 2.739 . 0 0 "[ . 1 . 2 ]" 1
15 1 18 LEU H 1 19 SER H 4.000 . 4.500 2.980 2.651 3.321 . 0 0 "[ . 1 . 2 ]" 1
16 1 18 LEU H 1 20 MET H 5.000 . 5.500 4.269 3.827 5.064 . 0 0 "[ . 1 . 2 ]" 1
17 1 18 LEU H 1 21 GLY H 5.000 . 5.500 4.998 4.500 5.581 0.081 12 0 "[ . 1 . 2 ]" 1
18 1 19 SER H 1 21 GLY H 5.000 . 5.500 4.145 3.676 4.365 . 0 0 "[ . 1 . 2 ]" 1
19 1 19 SER H 1 22 PHE H 5.000 . 5.500 5.317 4.353 5.795 0.295 9 0 "[ . 1 . 2 ]" 1
20 1 19 SER H 1 20 MET H 5.000 . 5.500 2.828 2.242 3.164 . 0 0 "[ . 1 . 2 ]" 1
21 1 20 MET H 1 21 GLY H 4.000 . 4.500 2.256 1.860 2.576 . 0 0 "[ . 1 . 2 ]" 1
22 1 21 GLY H 1 22 PHE H 4.000 . 4.500 2.350 2.115 2.931 . 0 0 "[ . 1 . 2 ]" 1
23 1 22 PHE H 1 23 SER H 5.000 . 5.500 4.132 3.156 4.412 . 0 0 "[ . 1 . 2 ]" 1
24 1 23 SER H 1 24 ASP H 4.000 . 4.500 4.079 2.948 4.543 0.043 19 0 "[ . 1 . 2 ]" 1
25 1 24 ASP H 1 25 GLU H 4.000 . 4.500 4.222 3.884 4.585 0.085 16 0 "[ . 1 . 2 ]" 1
26 1 25 GLU H 1 27 GLY H 5.000 . 5.500 3.968 2.648 5.304 . 0 0 "[ . 1 . 2 ]" 1
27 1 25 GLU H 1 28 TRP H 5.000 . 5.500 4.710 3.456 5.504 0.004 3 0 "[ . 1 . 2 ]" 1
28 1 27 GLY H 1 29 LEU H 5.000 . 5.500 3.955 2.987 5.170 . 0 0 "[ . 1 . 2 ]" 1
29 1 27 GLY H 1 28 TRP H 5.000 . 5.500 2.402 1.760 3.661 0.040 3 0 "[ . 1 . 2 ]" 1
30 1 28 TRP H 1 29 LEU H 5.000 . 5.500 2.268 1.771 2.962 0.029 9 0 "[ . 1 . 2 ]" 1
31 1 28 TRP H 1 31 ARG H 5.000 . 5.500 5.013 3.901 5.524 0.024 19 0 "[ . 1 . 2 ]" 1
32 1 29 LEU H 1 30 THR H 5.000 . 5.500 2.485 1.980 3.242 . 0 0 "[ . 1 . 2 ]" 1
33 1 30 THR H 1 31 ARG H 5.000 . 5.500 3.006 2.652 3.303 . 0 0 "[ . 1 . 2 ]" 1
34 1 29 LEU H 1 31 ARG H 5.000 . 5.500 4.355 3.468 5.117 . 0 0 "[ . 1 . 2 ]" 1
35 1 32 LEU H 1 33 LEU H 5.000 . 5.500 2.630 2.163 3.040 . 0 0 "[ . 1 . 2 ]" 1
36 1 33 LEU H 1 34 GLN H 5.000 . 5.500 2.876 2.328 3.266 . 0 0 "[ . 1 . 2 ]" 1
37 1 35 THR H 1 36 LYS H 5.000 . 5.500 2.871 2.519 3.156 . 0 0 "[ . 1 . 2 ]" 1
38 1 36 LYS H 1 37 ASN H 5.000 . 5.500 2.137 1.799 2.540 0.001 17 0 "[ . 1 . 2 ]" 1
39 1 35 THR H 1 37 ASN H 5.000 . 5.500 4.062 3.211 4.398 . 0 0 "[ . 1 . 2 ]" 1
40 1 37 ASN H 1 38 TYR H 4.000 . 4.500 2.435 2.029 3.899 . 0 0 "[ . 1 . 2 ]" 1
41 1 36 LYS H 1 38 TYR H 5.000 . 5.500 3.944 3.308 5.599 0.099 17 0 "[ . 1 . 2 ]" 1
42 1 38 TYR H 1 39 ASP H 4.000 . 4.500 3.285 2.153 4.418 . 0 0 "[ . 1 . 2 ]" 1
43 1 39 ASP H 1 40 ILE H 4.000 . 4.500 4.402 3.905 4.571 0.071 15 0 "[ . 1 . 2 ]" 1
44 1 39 ASP H 1 42 ALA H 5.000 . 5.500 4.666 3.628 5.552 0.052 13 0 "[ . 1 . 2 ]" 1
45 1 40 ILE H 1 41 GLY H 4.000 . 4.500 3.140 2.394 3.934 . 0 0 "[ . 1 . 2 ]" 1
46 1 40 ILE H 1 42 ALA H 5.000 . 5.500 3.888 2.300 4.387 . 0 0 "[ . 1 . 2 ]" 1
47 1 41 GLY H 1 42 ALA H 4.000 . 4.500 2.621 2.213 2.805 . 0 0 "[ . 1 . 2 ]" 1
48 1 41 GLY H 1 43 ALA H 4.000 . 4.500 4.140 3.554 4.587 0.087 15 0 "[ . 1 . 2 ]" 1
49 1 41 GLY H 1 44 LEU H 5.000 . 5.500 4.722 4.278 5.391 . 0 0 "[ . 1 . 2 ]" 1
50 1 42 ALA H 1 43 ALA H 2.800 . 3.300 2.304 1.981 2.699 . 0 0 "[ . 1 . 2 ]" 1
51 1 42 ALA H 1 44 LEU H 5.000 . 5.500 4.050 3.475 4.753 . 0 0 "[ . 1 . 2 ]" 1
52 1 40 ILE H 1 43 ALA H 4.000 . 4.500 3.805 2.570 4.721 0.221 7 0 "[ . 1 . 2 ]" 1
53 1 43 ALA H 1 44 LEU H 5.000 . 5.500 2.739 2.263 3.195 . 0 0 "[ . 1 . 2 ]" 1
54 1 43 ALA H 1 46 THR H 5.000 . 5.500 5.322 4.793 5.605 0.105 2 0 "[ . 1 . 2 ]" 1
55 1 45 ASP H 1 46 THR H 5.000 . 5.500 2.815 2.294 3.218 . 0 0 "[ . 1 . 2 ]" 1
56 1 45 ASP H 1 48 GLN H 5.000 . 5.500 5.184 4.472 5.597 0.097 7 0 "[ . 1 . 2 ]" 1
57 1 46 THR H 1 47 ILE H 4.000 . 4.500 2.452 2.263 2.780 . 0 0 "[ . 1 . 2 ]" 1
58 1 46 THR H 1 48 GLN H 5.000 . 5.500 3.773 3.236 4.581 . 0 0 "[ . 1 . 2 ]" 1
59 1 48 GLN H 1 49 TYR H 4.000 . 4.500 3.540 1.818 4.533 0.033 7 0 "[ . 1 . 2 ]" 1
60 1 4 PRO HA 1 5 GLU H 2.500 . 3.000 2.649 2.138 3.296 0.296 3 0 "[ . 1 . 2 ]" 1
61 1 5 GLU H 1 5 GLU HA 2.800 . 3.300 2.470 2.267 2.944 . 0 0 "[ . 1 . 2 ]" 1
62 1 4 PRO HA 1 6 ALA H 5.000 . 5.500 3.929 3.193 5.517 0.017 3 0 "[ . 1 . 2 ]" 1
63 1 6 ALA H 1 6 ALA HA 2.800 . 3.300 2.814 2.281 2.947 . 0 0 "[ . 1 . 2 ]" 1
64 1 7 ASP HA 1 9 ARG H 5.000 . 5.500 4.839 3.956 5.556 0.056 2 0 "[ . 1 . 2 ]" 1
65 1 8 PRO HA 1 9 ARG H 5.000 . 5.500 3.533 3.369 3.582 . 0 0 "[ . 1 . 2 ]" 1
66 1 7 ASP HA 1 10 LEU H 4.000 . 4.500 4.134 3.458 4.517 0.017 5 0 "[ . 1 . 2 ]" 1
67 1 9 ARG HA 1 10 LEU H 5.000 . 5.500 3.499 3.325 3.583 . 0 0 "[ . 1 . 2 ]" 1
68 1 10 LEU H 1 11 ILE HA 5.000 . 5.500 5.179 4.837 5.452 . 0 0 "[ . 1 . 2 ]" 1
69 1 8 PRO HA 1 11 ILE H 5.000 . 5.500 3.878 3.444 5.012 . 0 0 "[ . 1 . 2 ]" 1
70 1 8 PRO HA 1 12 GLU H 4.000 . 4.500 3.887 2.976 4.577 0.077 19 0 "[ . 1 . 2 ]" 1
71 1 11 ILE HA 1 12 GLU H 4.000 . 4.500 3.534 3.364 3.586 . 0 0 "[ . 1 . 2 ]" 1
72 1 12 GLU H 1 12 GLU HA 2.800 . 3.300 2.830 2.686 2.894 . 0 0 "[ . 1 . 2 ]" 1
73 1 9 ARG HA 1 13 SER H 4.000 . 4.500 4.281 3.800 4.568 0.068 18 0 "[ . 1 . 2 ]" 1
74 1 12 GLU HA 1 13 SER H 4.000 . 4.500 3.540 3.489 3.566 . 0 0 "[ . 1 . 2 ]" 1
75 1 11 ILE HA 1 14 LEU H 4.000 . 4.500 3.767 3.450 4.035 . 0 0 "[ . 1 . 2 ]" 1
76 1 12 GLU HA 1 14 LEU H 2.800 . 3.300 3.579 3.440 3.741 0.441 20 0 "[ . 1 . 2 ]" 1
77 1 13 SER HA 1 14 LEU H 4.000 . 4.500 3.451 3.346 3.523 . 0 0 "[ . 1 . 2 ]" 1
78 1 11 ILE HA 1 15 SER H 5.000 . 5.500 5.121 4.424 5.532 0.032 2 0 "[ . 1 . 2 ]" 1
79 1 13 SER HA 1 15 SER H 5.000 . 5.500 4.108 3.750 4.494 . 0 0 "[ . 1 . 2 ]" 1
80 1 14 LEU HA 1 15 SER H 5.000 . 5.500 3.462 3.357 3.525 . 0 0 "[ . 1 . 2 ]" 1
81 1 15 SER H 1 15 SER HA 2.500 . 3.000 2.734 2.648 2.861 . 0 0 "[ . 1 . 2 ]" 1
82 1 13 SER HA 1 16 GLN H 4.000 . 4.500 4.223 3.719 4.549 0.049 6 0 "[ . 1 . 2 ]" 1
83 1 15 SER HA 1 16 GLN H 2.800 . 3.300 3.408 3.364 3.471 0.171 6 0 "[ . 1 . 2 ]" 1
84 1 16 GLN H 1 16 GLN HA 2.800 . 3.300 2.818 2.658 2.929 . 0 0 "[ . 1 . 2 ]" 1
85 1 14 LEU HA 1 17 MET H 5.000 . 5.500 3.196 2.493 4.048 . 0 0 "[ . 1 . 2 ]" 1
86 1 16 GLN HA 1 17 MET H 4.000 . 4.500 3.521 3.401 3.578 . 0 0 "[ . 1 . 2 ]" 1
87 1 14 LEU HA 1 18 LEU H 5.000 . 5.500 4.001 2.804 5.347 . 0 0 "[ . 1 . 2 ]" 1
88 1 15 SER HA 1 18 LEU H 4.000 . 4.500 3.762 2.643 4.515 0.015 19 0 "[ . 1 . 2 ]" 1
89 1 17 MET HA 1 18 LEU H 4.000 . 4.500 3.561 3.501 3.584 . 0 0 "[ . 1 . 2 ]" 1
90 1 18 LEU HA 1 19 SER H 4.000 . 4.500 3.477 3.317 3.563 . 0 0 "[ . 1 . 2 ]" 1
91 1 19 SER H 1 19 SER HA 2.800 . 3.300 2.736 2.656 2.914 . 0 0 "[ . 1 . 2 ]" 1
92 1 19 SER HA 1 20 MET H 4.000 . 4.500 3.443 3.190 3.580 . 0 0 "[ . 1 . 2 ]" 1
93 1 18 LEU HA 1 21 GLY H 5.000 . 5.500 3.089 2.665 3.849 . 0 0 "[ . 1 . 2 ]" 1
94 1 19 SER HA 1 21 GLY H 5.000 . 5.500 4.168 3.388 4.840 . 0 0 "[ . 1 . 2 ]" 1
95 1 20 MET HA 1 21 GLY H 5.000 . 5.500 3.387 3.034 3.568 . 0 0 "[ . 1 . 2 ]" 1
96 1 18 LEU HA 1 22 PHE H 5.000 . 5.500 2.871 1.848 3.886 . 0 0 "[ . 1 . 2 ]" 1
97 1 20 MET HA 1 22 PHE H 5.000 . 5.500 5.184 4.495 5.562 0.062 2 0 "[ . 1 . 2 ]" 1
98 1 22 PHE H 1 47 ILE HA 5.000 . 5.500 5.572 5.346 5.682 0.182 2 0 "[ . 1 . 2 ]" 1
99 1 23 SER H 1 24 ASP HA 5.000 . 5.500 4.926 4.041 5.513 0.013 11 0 "[ . 1 . 2 ]" 1
100 1 25 GLU H 1 25 GLU HA 2.800 . 3.300 2.870 2.773 2.948 . 0 0 "[ . 1 . 2 ]" 1
101 1 24 ASP HA 1 27 GLY H 5.000 . 5.500 4.904 4.114 5.563 0.063 14 0 "[ . 1 . 2 ]" 1
102 1 24 ASP HA 1 28 TRP H 5.000 . 5.500 4.932 4.418 5.527 0.027 4 0 "[ . 1 . 2 ]" 1
103 1 28 TRP H 1 28 TRP HA 2.800 . 3.300 2.886 2.692 2.948 . 0 0 "[ . 1 . 2 ]" 1
104 1 24 ASP HA 1 29 LEU H 5.000 . 5.500 4.437 3.617 5.491 . 0 0 "[ . 1 . 2 ]" 1
105 1 31 ARG H 1 31 ARG HA 2.800 . 3.300 2.747 2.657 2.914 . 0 0 "[ . 1 . 2 ]" 1
106 1 29 LEU HA 1 32 LEU H 5.000 . 5.500 3.545 3.236 3.901 . 0 0 "[ . 1 . 2 ]" 1
107 1 30 THR HA 1 32 LEU H 5.000 . 5.500 4.300 3.695 5.040 . 0 0 "[ . 1 . 2 ]" 1
108 1 32 LEU H 1 32 LEU HA 2.800 . 3.300 2.885 2.795 2.927 . 0 0 "[ . 1 . 2 ]" 1
109 1 32 LEU HA 1 33 LEU H 4.000 . 4.500 3.552 3.469 3.603 . 0 0 "[ . 1 . 2 ]" 1
110 1 32 LEU HA 1 34 GLN H 4.000 . 4.500 4.398 3.618 4.802 0.302 14 0 "[ . 1 . 2 ]" 1
111 1 35 THR H 1 35 THR HA 2.800 . 3.300 2.735 2.618 2.862 . 0 0 "[ . 1 . 2 ]" 1
112 1 34 GLN HA 1 37 ASN H 5.000 . 5.500 3.014 2.424 3.804 . 0 0 "[ . 1 . 2 ]" 1
113 1 35 THR HA 1 37 ASN H 5.000 . 5.500 4.354 3.773 4.877 . 0 0 "[ . 1 . 2 ]" 1
114 1 36 LYS HA 1 37 ASN H 4.000 . 4.500 3.418 3.278 3.474 . 0 0 "[ . 1 . 2 ]" 1
115 1 37 ASN H 1 37 ASN HA 2.800 . 3.300 2.429 2.289 2.931 . 0 0 "[ . 1 . 2 ]" 1
116 1 37 ASN H 1 38 TYR HA 4.000 . 4.500 4.764 4.407 4.876 0.376 4 0 "[ . 1 . 2 ]" 1
117 1 36 LYS HA 1 38 TYR H 5.000 . 5.500 5.129 4.540 5.745 0.245 11 0 "[ . 1 . 2 ]" 1
118 1 38 TYR H 1 38 TYR HA 2.800 . 3.300 2.806 2.360 2.925 . 0 0 "[ . 1 . 2 ]" 1
119 1 38 TYR H 1 39 ASP HA 4.000 . 4.500 4.502 4.042 4.759 0.259 21 0 "[ . 1 . 2 ]" 1
120 1 39 ASP H 1 39 ASP HA 2.800 . 3.300 2.910 2.834 2.941 . 0 0 "[ . 1 . 2 ]" 1
121 1 39 ASP HA 1 41 GLY H 4.000 . 4.500 3.990 3.255 4.586 0.086 10 0 "[ . 1 . 2 ]" 1
122 1 41 GLY H 1 42 ALA HA 5.000 . 5.500 5.249 4.874 5.406 . 0 0 "[ . 1 . 2 ]" 1
123 1 39 ASP HA 1 42 ALA H 5.000 . 5.500 4.181 3.562 5.074 . 0 0 "[ . 1 . 2 ]" 1
124 1 42 ALA H 1 42 ALA HA 2.800 . 3.300 2.906 2.806 2.941 . 0 0 "[ . 1 . 2 ]" 1
125 1 39 ASP HA 1 43 ALA H 5.000 . 5.500 4.521 2.912 5.742 0.242 1 0 "[ . 1 . 2 ]" 1
126 1 40 ILE HA 1 43 ALA H 4.000 . 4.500 3.258 2.381 4.306 . 0 0 "[ . 1 . 2 ]" 1
127 1 42 ALA HA 1 43 ALA H 4.000 . 4.500 3.523 3.401 3.572 . 0 0 "[ . 1 . 2 ]" 1
128 1 42 ALA HA 1 45 ASP H 4.000 . 4.500 4.195 3.550 4.546 0.046 9 0 "[ . 1 . 2 ]" 1
129 1 44 LEU HA 1 45 ASP H 4.000 . 4.500 3.494 3.351 3.575 . 0 0 "[ . 1 . 2 ]" 1
130 1 43 ALA HA 1 46 THR H 5.000 . 5.500 3.747 3.314 4.092 . 0 0 "[ . 1 . 2 ]" 1
131 1 45 ASP HA 1 46 THR H 5.000 . 5.500 3.505 3.368 3.585 . 0 0 "[ . 1 . 2 ]" 1
132 1 46 THR HA 1 47 ILE H 4.000 . 4.500 3.539 3.445 3.585 . 0 0 "[ . 1 . 2 ]" 1
133 1 45 ASP HA 1 48 GLN H 5.000 . 5.500 4.288 3.734 5.428 . 0 0 "[ . 1 . 2 ]" 1
134 1 46 THR HA 1 48 GLN H 2.800 . 3.300 3.503 3.369 3.634 0.334 14 0 "[ . 1 . 2 ]" 1
135 1 47 ILE HA 1 48 GLN H 4.000 . 4.500 3.160 2.808 3.394 . 0 0 "[ . 1 . 2 ]" 1
136 1 51 LYS HA 1 52 HIS H 2.500 . 3.000 2.412 2.144 2.877 . 0 0 "[ . 1 . 2 ]" 1
137 1 26 GLY HA3 1 27 GLY H 4.000 . 4.500 3.063 2.288 3.590 . 0 0 "[ . 1 . 2 ]" 1
138 1 27 GLY H 1 27 GLY HA3 2.800 . 3.300 2.788 2.392 2.959 . 0 0 "[ . 1 . 2 ]" 1
139 1 27 GLY HA3 1 28 TRP H 4.000 . 4.500 3.280 2.275 3.583 . 0 0 "[ . 1 . 2 ]" 1
140 1 27 GLY HA3 1 30 THR H 5.000 . 5.500 5.074 4.182 5.609 0.109 10 0 "[ . 1 . 2 ]" 1
141 1 41 GLY H 1 41 GLY HA3 2.800 . 3.300 2.312 2.290 2.359 . 0 0 "[ . 1 . 2 ]" 1
142 1 41 GLY HA3 1 42 ALA H 2.800 . 3.300 2.942 2.639 3.192 . 0 0 "[ . 1 . 2 ]" 1
143 1 26 GLY HA2 1 27 GLY H 4.000 . 4.500 3.175 2.332 3.577 . 0 0 "[ . 1 . 2 ]" 1
144 1 27 GLY H 1 27 GLY HA2 2.800 . 3.300 2.664 2.302 2.956 . 0 0 "[ . 1 . 2 ]" 1
145 1 41 GLY H 1 41 GLY HA2 2.800 . 3.300 2.804 2.727 2.920 . 0 0 "[ . 1 . 2 ]" 1
146 1 41 GLY HA2 1 42 ALA H 2.800 . 3.300 3.415 3.326 3.506 0.206 19 0 "[ . 1 . 2 ]" 1
147 1 5 GLU HA 1 6 ALA H 2.800 . 3.300 3.115 2.575 3.544 0.244 3 0 "[ . 1 . 2 ]" 1
148 1 6 ALA HA 1 7 ASP H 2.800 . 3.300 2.812 2.123 3.498 0.198 10 0 "[ . 1 . 2 ]" 1
149 1 22 PHE HA 1 23 SER H 4.000 . 4.500 2.425 2.139 3.556 . 0 0 "[ . 1 . 2 ]" 1
150 1 23 SER HA 1 24 ASP H 4.000 . 4.500 2.450 2.116 3.005 . 0 0 "[ . 1 . 2 ]" 1
151 1 24 ASP HA 1 25 GLU H 5.000 . 5.500 2.177 2.060 2.320 . 0 0 "[ . 1 . 2 ]" 1
152 1 34 GLN HA 1 35 THR H 4.000 . 4.500 3.411 3.262 3.534 . 0 0 "[ . 1 . 2 ]" 1
153 1 34 GLN HA 1 38 TYR H 5.000 . 5.500 3.078 1.774 4.572 0.026 16 0 "[ . 1 . 2 ]" 1
154 1 35 THR HA 1 36 LYS H 5.000 . 5.500 3.471 3.282 3.565 . 0 0 "[ . 1 . 2 ]" 1
155 1 37 ASN HA 1 38 TYR H 4.000 . 4.500 2.920 2.136 3.590 . 0 0 "[ . 1 . 2 ]" 1
156 1 38 TYR HA 1 39 ASP H 5.000 . 5.500 2.807 2.231 3.513 . 0 0 "[ . 1 . 2 ]" 1
157 1 39 ASP HA 1 40 ILE H 2.800 . 3.300 2.286 2.138 2.390 . 0 0 "[ . 1 . 2 ]" 1
158 1 49 TYR HA 1 50 SER H 5.000 . 5.500 2.777 2.157 3.564 . 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 87
_Distance_constraint_stats_list.Viol_count 221
_Distance_constraint_stats_list.Viol_total 191.326
_Distance_constraint_stats_list.Viol_max 0.190
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0412
_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 4 PRO 0.188 0.066 20 0 "[ . 1 . 2 ]"
1 9 ARG 0.188 0.066 20 0 "[ . 1 . 2 ]"
1 10 LEU 1.578 0.128 17 0 "[ . 1 . 2 ]"
1 13 SER 0.050 0.038 17 0 "[ . 1 . 2 ]"
1 14 LEU 0.725 0.064 10 0 "[ . 1 . 2 ]"
1 15 SER 0.440 0.094 2 0 "[ . 1 . 2 ]"
1 16 GLN 0.348 0.066 6 0 "[ . 1 . 2 ]"
1 17 MET 0.006 0.006 12 0 "[ . 1 . 2 ]"
1 18 LEU 0.717 0.113 8 0 "[ . 1 . 2 ]"
1 20 MET 0.026 0.025 21 0 "[ . 1 . 2 ]"
1 21 GLY 0.017 0.009 21 0 "[ . 1 . 2 ]"
1 22 PHE 1.285 0.144 8 0 "[ . 1 . 2 ]"
1 23 SER 1.066 0.113 8 0 "[ . 1 . 2 ]"
1 24 ASP 0.154 0.045 7 0 "[ . 1 . 2 ]"
1 25 GLU 0.144 0.058 8 0 "[ . 1 . 2 ]"
1 28 TRP 0.774 0.085 8 0 "[ . 1 . 2 ]"
1 29 LEU 0.796 0.128 17 0 "[ . 1 . 2 ]"
1 30 THR 0.045 0.045 7 0 "[ . 1 . 2 ]"
1 32 LEU 0.476 0.058 7 0 "[ . 1 . 2 ]"
1 33 LEU 1.159 0.190 17 0 "[ . 1 . 2 ]"
1 34 GLN 0.513 0.090 7 0 "[ . 1 . 2 ]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 LYS 1.531 0.160 16 0 "[ . 1 . 2 ]"
1 38 TYR 0.425 0.190 17 0 "[ . 1 . 2 ]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 1.577 0.128 3 0 "[ . 1 . 2 ]"
1 41 GLY 0.097 0.042 8 0 "[ . 1 . 2 ]"
1 42 ALA 1.531 0.160 16 0 "[ . 1 . 2 ]"
1 43 ALA 0.049 0.038 5 0 "[ . 1 . 2 ]"
1 44 LEU 0.382 0.144 8 0 "[ . 1 . 2 ]"
1 47 ILE 0.549 0.094 2 0 "[ . 1 . 2 ]"
1 48 GLN 1.384 0.125 11 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 4 PRO HB3 1 9 ARG HE 5.000 . 7.500 7.315 6.466 7.566 0.066 20 0 "[ . 1 . 2 ]" 2
2 1 4 PRO HB2 1 9 ARG HE 5.000 . 7.500 6.344 5.399 7.470 . 0 0 "[ . 1 . 2 ]" 2
3 1 10 LEU MD1 1 29 LEU MD1 4.000 . 6.500 6.068 4.163 6.628 0.128 17 0 "[ . 1 . 2 ]" 2
4 1 10 LEU MD2 1 33 LEU HA 2.800 . 5.300 4.575 3.551 5.316 0.016 7 0 "[ . 1 . 2 ]" 2
5 1 10 LEU MD1 1 34 GLN HE22 5.000 . 7.500 7.438 6.688 7.590 0.090 7 0 "[ . 1 . 2 ]" 2
6 1 13 SER HA 1 32 LEU MD1 5.000 . 7.500 5.203 3.642 6.242 . 0 0 "[ . 1 . 2 ]" 2
7 1 13 SER H 1 33 LEU MD1 5.000 . 7.500 6.300 4.210 7.538 0.038 17 0 "[ . 1 . 2 ]" 2
8 1 13 SER H 1 33 LEU MD2 5.000 . 7.500 6.279 3.802 7.455 . 0 0 "[ . 1 . 2 ]" 2
9 1 14 LEU MD1 1 29 LEU MD1 2.800 . 5.300 2.735 1.834 4.524 . 0 0 "[ . 1 . 2 ]" 2
10 1 14 LEU H 1 32 LEU MD1 4.000 . 6.500 6.387 5.888 6.558 0.058 7 0 "[ . 1 . 2 ]" 2
11 1 15 SER H 1 29 LEU MD1 5.000 . 7.500 6.758 5.455 7.541 0.041 8 0 "[ . 1 . 2 ]" 2
12 1 15 SER H 1 47 ILE MG 4.000 . 6.500 6.110 4.805 6.594 0.094 2 0 "[ . 1 . 2 ]" 2
13 1 16 GLN H 1 29 LEU MD2 5.000 . 7.500 6.330 4.667 7.504 0.004 12 0 "[ . 1 . 2 ]" 2
14 1 16 GLN HE21 1 32 LEU MD1 4.000 . 6.500 3.063 1.962 4.562 . 0 0 "[ . 1 . 2 ]" 2
15 1 16 GLN HE22 1 32 LEU MD2 2.800 . 5.300 3.388 1.932 5.299 . 0 0 "[ . 1 . 2 ]" 2
16 1 16 GLN H 1 32 LEU MD1 4.000 . 6.500 6.215 5.345 6.550 0.050 2 0 "[ . 1 . 2 ]" 2
17 1 16 GLN HE21 1 33 LEU HB2 4.000 . 6.500 6.009 4.521 6.566 0.066 6 0 "[ . 1 . 2 ]" 2
18 1 16 GLN HE22 1 33 LEU HB2 4.000 . 6.500 5.934 4.509 6.536 0.036 2 0 "[ . 1 . 2 ]" 2
19 1 17 MET H 1 29 LEU MD1 5.000 . 7.500 4.640 2.477 6.122 . 0 0 "[ . 1 . 2 ]" 2
20 1 17 MET H 1 47 ILE MD 5.000 . 7.500 4.955 3.112 7.506 0.006 12 0 "[ . 1 . 2 ]" 2
21 1 18 LEU H 1 29 LEU MD1 5.000 . 7.500 5.082 4.033 6.362 . 0 0 "[ . 1 . 2 ]" 2
22 1 18 LEU H 1 29 LEU HG 5.000 . 7.500 6.973 4.885 7.519 0.019 8 0 "[ . 1 . 2 ]" 2
23 1 22 PHE HB3 1 29 LEU MD1 5.000 . 7.500 6.718 5.075 7.517 0.017 13 0 "[ . 1 . 2 ]" 2
24 1 22 PHE H 1 29 LEU MD1 5.000 . 7.500 6.610 5.543 7.516 0.016 9 0 "[ . 1 . 2 ]" 2
25 1 22 PHE HZ 1 44 LEU MD1 4.000 . 6.500 6.185 4.572 6.644 0.144 8 0 "[ . 1 . 2 ]" 2
26 1 18 LEU MD2 1 23 SER HA 4.000 . 6.500 6.225 5.258 6.582 0.082 6 0 "[ . 1 . 2 ]" 2
27 1 18 LEU MD1 1 23 SER H 4.000 . 6.500 6.292 5.407 6.613 0.113 8 0 "[ . 1 . 2 ]" 2
28 1 23 SER H 1 28 TRP HH2 5.000 . 7.500 6.588 3.916 7.532 0.032 19 0 "[ . 1 . 2 ]" 2
29 1 23 SER H 1 28 TRP HZ2 5.000 . 7.500 4.861 2.913 5.726 . 0 0 "[ . 1 . 2 ]" 2
30 1 23 SER H 1 29 LEU MD1 4.000 . 6.500 5.569 2.836 6.533 0.033 17 0 "[ . 1 . 2 ]" 2
31 1 23 SER H 1 47 ILE MG 5.000 . 7.500 3.660 2.480 5.875 . 0 0 "[ . 1 . 2 ]" 2
32 1 23 SER H 1 48 GLN HB2 5.000 . 7.000 6.638 5.184 7.076 0.076 6 0 "[ . 1 . 2 ]" 2
33 1 24 ASP HA 1 29 LEU HB3 5.000 . 7.000 4.685 2.669 6.258 . 0 0 "[ . 1 . 2 ]" 2
34 1 24 ASP HA 1 29 LEU HB2 5.000 . 7.000 3.797 2.763 4.857 . 0 0 "[ . 1 . 2 ]" 2
35 1 24 ASP HA 1 29 LEU MD1 5.000 . 7.500 4.059 2.977 5.132 . 0 0 "[ . 1 . 2 ]" 2
36 1 14 LEU MD1 1 28 TRP HE3 6.000 . 8.500 7.988 6.743 8.536 0.036 15 0 "[ . 1 . 2 ]" 2
37 1 14 LEU MD1 1 28 TRP HH2 5.000 . 7.500 5.920 5.029 6.680 . 0 0 "[ . 1 . 2 ]" 2
38 1 14 LEU MD1 1 28 TRP HZ2 6.000 . 8.500 6.485 5.011 7.650 . 0 0 "[ . 1 . 2 ]" 2
39 1 16 GLN HB3 1 28 TRP HH2 6.000 . 8.500 7.330 3.480 8.560 0.060 8 0 "[ . 1 . 2 ]" 2
40 1 22 PHE HA 1 28 TRP HE1 5.000 . 7.500 7.107 4.648 7.577 0.077 9 0 "[ . 1 . 2 ]" 2
41 1 22 PHE HB3 1 28 TRP HH2 6.000 . 8.500 6.737 4.966 8.585 0.085 8 0 "[ . 1 . 2 ]" 2
42 1 22 PHE HA 1 28 TRP HZ2 6.000 . 8.500 5.930 2.685 8.298 . 0 0 "[ . 1 . 2 ]" 2
43 1 22 PHE HB3 1 28 TRP HZ2 6.000 . 8.500 5.646 4.226 7.949 . 0 0 "[ . 1 . 2 ]" 2
44 1 23 SER HA 1 28 TRP HE1 5.000 . 7.500 5.356 3.996 6.470 . 0 0 "[ . 1 . 2 ]" 2
45 1 24 ASP HB2 1 29 LEU H 5.000 . 7.000 4.174 1.931 6.280 . 0 0 "[ . 1 . 2 ]" 2
46 1 24 ASP HB3 1 30 THR H 5.000 . 7.000 5.289 3.021 7.045 0.045 7 0 "[ . 1 . 2 ]" 2
47 1 13 SER HB3 1 32 LEU MD2 4.000 . 6.500 5.142 2.023 6.449 . 0 0 "[ . 1 . 2 ]" 2
48 1 14 LEU HA 1 33 LEU MD2 2.800 . 5.300 4.551 3.510 5.350 0.050 16 0 "[ . 1 . 2 ]" 2
49 1 14 LEU HB3 1 33 LEU MD2 4.000 . 6.500 5.609 4.758 6.406 . 0 0 "[ . 1 . 2 ]" 2
50 1 14 LEU H 1 33 LEU MD2 4.000 . 6.500 5.365 3.616 6.564 0.064 10 0 "[ . 1 . 2 ]" 2
51 1 24 ASP HB2 1 33 LEU MD2 5.000 . 7.500 5.778 3.888 7.535 0.035 7 0 "[ . 1 . 2 ]" 2
52 1 29 LEU MD2 1 34 GLN H 5.000 . 7.500 4.706 4.122 5.509 . 0 0 "[ . 1 . 2 ]" 2
53 1 30 THR MG 1 35 THR H 5.000 . 7.500 5.992 4.976 7.035 . 0 0 "[ . 1 . 2 ]" 2
54 1 33 LEU MD1 1 38 TYR HA 4.000 . 6.500 5.264 2.945 6.645 0.145 10 0 "[ . 1 . 2 ]" 2
55 1 33 LEU MD1 1 38 TYR HB3 6.000 . 8.500 5.547 3.342 7.545 . 0 0 "[ . 1 . 2 ]" 2
56 1 33 LEU MD1 1 38 TYR H 4.000 . 6.500 4.236 3.133 6.075 . 0 0 "[ . 1 . 2 ]" 2
57 1 33 LEU MD2 1 38 TYR H 5.000 . 7.500 5.787 3.435 6.921 . 0 0 "[ . 1 . 2 ]" 2
58 1 33 LEU HG 1 38 TYR H 4.000 . 6.500 5.767 4.162 6.690 0.190 17 0 "[ . 1 . 2 ]" 2
59 1 33 LEU MD1 1 39 ASP H 5.000 . 7.500 4.313 2.977 6.025 . 0 0 "[ . 1 . 2 ]" 2
60 1 10 LEU HG 1 40 ILE H 5.000 . 7.500 7.425 6.374 7.628 0.128 3 0 "[ . 1 . 2 ]" 2
61 1 24 ASP HB2 1 40 ILE MD 4.000 . 6.500 4.275 2.379 6.403 . 0 0 "[ . 1 . 2 ]" 2
62 1 25 GLU HG3 1 40 ILE MD 4.000 . 6.500 5.907 4.479 6.558 0.058 8 0 "[ . 1 . 2 ]" 2
63 1 29 LEU HB3 1 40 ILE H 5.000 . 7.000 5.841 3.394 7.078 0.078 8 0 "[ . 1 . 2 ]" 2
64 1 29 LEU MD2 1 40 ILE H 5.000 . 7.500 5.700 3.203 7.504 0.004 8 0 "[ . 1 . 2 ]" 2
65 1 33 LEU MD1 1 40 ILE HA 5.000 . 7.500 4.602 1.952 7.373 . 0 0 "[ . 1 . 2 ]" 2
66 1 33 LEU MD1 1 40 ILE MD 4.000 . 6.500 5.725 3.738 6.544 0.044 13 0 "[ . 1 . 2 ]" 2
67 1 33 LEU MD2 1 40 ILE H 5.000 . 7.500 3.950 1.823 6.070 . 0 0 "[ . 1 . 2 ]" 2
68 1 10 LEU MD1 1 41 GLY H 4.000 . 6.500 5.751 2.669 6.531 0.031 10 0 "[ . 1 . 2 ]" 2
69 1 33 LEU MD1 1 41 GLY H 5.000 . 7.500 5.774 4.351 7.542 0.042 8 0 "[ . 1 . 2 ]" 2
70 1 33 LEU MD1 1 42 ALA H 5.000 . 7.500 4.915 3.773 6.393 . 0 0 "[ . 1 . 2 ]" 2
71 1 36 LYS HB2 1 42 ALA MB 5.000 . 7.500 6.546 5.393 7.621 0.121 7 0 "[ . 1 . 2 ]" 2
72 1 36 LYS HG2 1 42 ALA MB 4.000 . 6.500 6.431 5.657 6.660 0.160 16 0 "[ . 1 . 2 ]" 2
73 1 29 LEU MD1 1 43 ALA MB 5.000 . 7.500 3.151 1.762 4.742 0.038 5 0 "[ . 1 . 2 ]" 2
74 1 29 LEU MD2 1 43 ALA H 5.000 . 7.500 6.401 4.289 7.361 . 0 0 "[ . 1 . 2 ]" 2
75 1 33 LEU MD1 1 43 ALA MB 2.800 . 5.300 2.941 1.789 4.349 0.011 8 0 "[ . 1 . 2 ]" 2
76 1 33 LEU MD1 1 43 ALA H 4.000 . 6.500 4.030 2.919 5.628 . 0 0 "[ . 1 . 2 ]" 2
77 1 24 ASP HB2 1 44 LEU MD2 5.000 . 7.500 5.639 1.764 7.433 0.036 8 0 "[ . 1 . 2 ]" 2
78 1 25 GLU H 1 44 LEU MD2 5.000 . 7.500 6.473 5.316 7.522 0.022 5 0 "[ . 1 . 2 ]" 2
79 1 20 MET H 1 47 ILE MD 5.000 . 7.500 6.495 5.209 7.525 0.025 21 0 "[ . 1 . 2 ]" 2
80 1 20 MET H 1 47 ILE MG 4.000 . 6.500 5.021 4.247 5.930 . 0 0 "[ . 1 . 2 ]" 2
81 1 21 GLY H 1 47 ILE MD 5.000 . 7.500 6.219 4.593 7.509 0.009 21 0 "[ . 1 . 2 ]" 2
82 1 21 GLY H 1 47 ILE MG 4.000 . 6.500 4.464 3.076 5.944 . 0 0 "[ . 1 . 2 ]" 2
83 1 28 TRP HH2 1 47 ILE MD 4.000 . 6.500 5.472 4.479 6.560 0.060 8 0 "[ . 1 . 2 ]" 2
84 1 29 LEU MD2 1 47 ILE MD 4.000 . 6.500 4.541 3.289 6.151 . 0 0 "[ . 1 . 2 ]" 2
85 1 22 PHE HA 1 48 GLN HE21 4.000 . 6.500 6.003 2.785 6.567 0.067 11 0 "[ . 1 . 2 ]" 2
86 1 22 PHE HA 1 48 GLN HE22 4.000 . 6.500 5.461 1.994 6.534 0.034 12 0 "[ . 1 . 2 ]" 2
87 1 40 ILE MG 1 48 GLN HE21 5.000 . 7.500 7.376 5.892 7.625 0.125 11 0 "[ . 1 . 2 ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 140
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 4.738
_Distance_constraint_stats_list.Viol_max 0.062
_Distance_constraint_stats_list.Viol_rms 0.0016
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0141
_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 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 LEU 0.023 0.009 21 0 "[ . 1 . 2 ]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 LEU 0.006 0.006 13 0 "[ . 1 . 2 ]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 MET 0.003 0.003 10 0 "[ . 1 . 2 ]"
1 18 LEU 0.015 0.015 3 0 "[ . 1 . 2 ]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 TRP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 LEU 0.092 0.051 7 0 "[ . 1 . 2 ]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 ILE 0.086 0.062 18 0 "[ . 1 . 2 ]"
1 48 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 HIS 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 SER HA 1 2 SER HB2 2.800 . 4.800 2.757 2.267 3.027 . 0 0 "[ . 1 . 2 ]" 3
2 1 3 PRO HA 1 3 PRO HD3 2.800 . 5.300 3.779 3.501 4.058 . 0 0 "[ . 1 . 2 ]" 3
3 1 3 PRO HD3 1 3 PRO HG2 2.800 . 5.300 2.932 2.683 2.991 . 0 0 "[ . 1 . 2 ]" 3
4 1 3 PRO HA 1 3 PRO HD2 4.000 . 6.500 4.044 3.874 4.097 . 0 0 "[ . 1 . 2 ]" 3
5 1 3 PRO HA 1 3 PRO HG2 4.000 . 6.500 3.890 3.828 4.032 . 0 0 "[ . 1 . 2 ]" 3
6 1 4 PRO HA 1 4 PRO HB3 2.800 . 4.800 2.291 2.255 2.331 . 0 0 "[ . 1 . 2 ]" 3
7 1 4 PRO HD2 1 4 PRO HG2 2.800 . 5.300 2.298 2.258 2.328 . 0 0 "[ . 1 . 2 ]" 3
8 1 5 GLU HA 1 5 GLU HG2 4.000 . 6.500 2.873 2.070 4.220 . 0 0 "[ . 1 . 2 ]" 3
9 1 5 GLU H 1 5 GLU HB3 2.500 . 4.500 3.666 2.448 4.114 . 0 0 "[ . 1 . 2 ]" 3
10 1 5 GLU H 1 5 GLU HG2 2.800 . 5.300 3.753 1.999 5.111 . 0 0 "[ . 1 . 2 ]" 3
11 1 6 ALA H 1 6 ALA MB 2.800 . 5.000 2.543 2.048 3.047 . 0 0 "[ . 1 . 2 ]" 3
12 1 8 PRO HA 1 8 PRO HB3 2.800 . 4.800 2.300 2.263 2.328 . 0 0 "[ . 1 . 2 ]" 3
13 1 8 PRO HD2 1 8 PRO HG2 2.800 . 5.300 2.299 2.261 2.322 . 0 0 "[ . 1 . 2 ]" 3
14 1 9 ARG HA 1 9 ARG HG2 4.000 . 6.500 2.896 2.013 3.877 . 0 0 "[ . 1 . 2 ]" 3
15 1 9 ARG H 1 9 ARG HB3 4.000 . 6.000 3.152 2.127 3.577 . 0 0 "[ . 1 . 2 ]" 3
16 1 9 ARG H 1 9 ARG HG2 4.000 . 6.500 3.929 1.853 4.647 . 0 0 "[ . 1 . 2 ]" 3
17 1 10 LEU HA 1 10 LEU MD2 4.000 . 5.300 1.881 1.791 2.297 0.009 21 0 "[ . 1 . 2 ]" 3
18 1 10 LEU H 1 10 LEU MD2 4.000 . 5.300 3.566 1.840 4.257 . 0 0 "[ . 1 . 2 ]" 3
19 1 10 LEU H 1 10 LEU HG 5.000 . 7.500 3.998 2.551 4.809 . 0 0 "[ . 1 . 2 ]" 3
20 1 11 ILE HA 1 11 ILE MD 4.000 . 6.500 3.192 1.898 3.858 . 0 0 "[ . 1 . 2 ]" 3
21 1 11 ILE HA 1 11 ILE HG13 4.000 . 6.500 3.043 2.156 3.737 . 0 0 "[ . 1 . 2 ]" 3
22 1 11 ILE HA 1 11 ILE HG12 4.000 . 6.500 2.660 2.293 3.322 . 0 0 "[ . 1 . 2 ]" 3
23 1 11 ILE HA 1 11 ILE MG 2.800 . 5.300 2.512 2.356 3.147 . 0 0 "[ . 1 . 2 ]" 3
24 1 11 ILE H 1 11 ILE HB 4.000 . 6.500 2.473 2.196 2.729 . 0 0 "[ . 1 . 2 ]" 3
25 1 11 ILE H 1 11 ILE MD 5.000 . 6.500 3.526 2.591 4.225 . 0 0 "[ . 1 . 2 ]" 3
26 1 11 ILE H 1 11 ILE HG13 5.000 . 6.500 2.889 2.040 4.116 . 0 0 "[ . 1 . 2 ]" 3
27 1 11 ILE H 1 11 ILE HG12 5.000 . 6.500 3.212 2.049 4.629 . 0 0 "[ . 1 . 2 ]" 3
28 1 11 ILE H 1 11 ILE MG 4.000 . 6.500 3.704 2.725 3.822 . 0 0 "[ . 1 . 2 ]" 3
29 1 12 GLU H 1 12 GLU HG2 4.000 . 6.500 3.639 1.864 4.653 . 0 0 "[ . 1 . 2 ]" 3
30 1 13 SER H 1 13 SER HB3 4.000 . 6.000 3.298 2.531 3.621 . 0 0 "[ . 1 . 2 ]" 3
31 1 14 LEU HA 1 14 LEU MD1 2.800 . 5.300 1.974 1.794 2.461 0.006 13 0 "[ . 1 . 2 ]" 3
32 1 14 LEU H 1 14 LEU MD1 2.800 . 5.300 3.034 1.879 4.350 . 0 0 "[ . 1 . 2 ]" 3
33 1 14 LEU H 1 14 LEU MD2 2.800 . 5.300 2.940 1.833 4.309 . 0 0 "[ . 1 . 2 ]" 3
34 1 15 SER H 1 15 SER HB3 2.500 . 4.500 2.926 2.196 3.612 . 0 0 "[ . 1 . 2 ]" 3
35 1 16 GLN HA 1 16 GLN HG3 2.800 . 5.300 3.488 2.349 3.959 . 0 0 "[ . 1 . 2 ]" 3
36 1 16 GLN H 1 16 GLN HB3 4.000 . 4.800 2.720 2.101 3.568 . 0 0 "[ . 1 . 2 ]" 3
37 1 16 GLN HE22 1 16 GLN HG2 4.000 . 6.500 3.678 3.449 4.090 . 0 0 "[ . 1 . 2 ]" 3
38 1 16 GLN H 1 16 GLN HG2 5.000 . 6.500 3.061 1.912 4.373 . 0 0 "[ . 1 . 2 ]" 3
39 1 16 GLN H 1 16 GLN HG3 2.800 . 5.300 3.289 1.812 4.641 . 0 0 "[ . 1 . 2 ]" 3
40 1 17 MET H 1 17 MET HG3 5.000 . 6.500 3.929 2.161 4.721 . 0 0 "[ . 1 . 2 ]" 3
41 1 17 MET H 1 17 MET HG2 5.000 . 7.500 3.829 1.797 4.742 0.003 10 0 "[ . 1 . 2 ]" 3
42 1 18 LEU HA 1 18 LEU MD1 2.800 . 5.300 2.436 1.785 3.796 0.015 3 0 "[ . 1 . 2 ]" 3
43 1 18 LEU HB2 1 18 LEU MD1 2.800 . 5.300 2.801 2.006 3.201 . 0 0 "[ . 1 . 2 ]" 3
44 1 18 LEU HB3 1 18 LEU MD2 2.500 . 5.000 2.773 2.032 3.193 . 0 0 "[ . 1 . 2 ]" 3
45 1 18 LEU H 1 18 LEU MD2 4.000 . 6.500 3.694 2.032 4.277 . 0 0 "[ . 1 . 2 ]" 3
46 1 18 LEU H 1 18 LEU HG 4.000 . 6.500 4.382 3.544 4.643 . 0 0 "[ . 1 . 2 ]" 3
47 1 18 LEU H 1 18 LEU HB3 2.800 . 4.800 2.892 2.217 3.595 . 0 0 "[ . 1 . 2 ]" 3
48 1 18 LEU H 1 18 LEU MD1 2.800 . 5.300 3.937 2.254 4.280 . 0 0 "[ . 1 . 2 ]" 3
49 1 19 SER HA 1 19 SER HB3 2.800 . 4.800 2.776 2.428 3.031 . 0 0 "[ . 1 . 2 ]" 3
50 1 19 SER H 1 19 SER HB3 2.800 . 4.800 2.406 2.105 3.628 . 0 0 "[ . 1 . 2 ]" 3
51 1 20 MET H 1 20 MET HB3 4.000 . 6.000 2.939 2.091 3.498 . 0 0 "[ . 1 . 2 ]" 3
52 1 20 MET H 1 20 MET HG3 5.000 . 7.500 4.083 2.824 4.697 . 0 0 "[ . 1 . 2 ]" 3
53 1 20 MET H 1 20 MET HG2 5.000 . 7.500 4.170 2.571 4.863 . 0 0 "[ . 1 . 2 ]" 3
54 1 23 SER H 1 23 SER HB3 4.000 . 6.000 3.692 3.127 4.118 . 0 0 "[ . 1 . 2 ]" 3
55 1 23 SER H 1 23 SER HB2 4.000 . 6.000 3.110 2.200 4.011 . 0 0 "[ . 1 . 2 ]" 3
56 1 25 GLU HA 1 25 GLU HB3 2.800 . 4.800 2.772 2.314 3.023 . 0 0 "[ . 1 . 2 ]" 3
57 1 25 GLU H 1 25 GLU HB3 4.000 . 4.800 3.108 2.100 3.856 . 0 0 "[ . 1 . 2 ]" 3
58 1 25 GLU H 1 25 GLU HG3 4.000 . 6.500 3.910 1.924 4.839 . 0 0 "[ . 1 . 2 ]" 3
59 1 28 TRP H 1 28 TRP HD1 5.000 . 6.500 2.887 2.002 5.224 . 0 0 "[ . 1 . 2 ]" 3
60 1 28 TRP HA 1 28 TRP HE1 5.000 . 7.500 6.393 6.221 6.495 . 0 0 "[ . 1 . 2 ]" 3
61 1 28 TRP HB3 1 28 TRP HE1 5.000 . 7.500 4.803 4.749 5.068 . 0 0 "[ . 1 . 2 ]" 3
62 1 28 TRP H 1 28 TRP HE1 5.000 . 7.500 4.652 3.891 6.311 . 0 0 "[ . 1 . 2 ]" 3
63 1 29 LEU HA 1 29 LEU MD2 4.000 . 5.300 2.277 1.814 3.755 . 0 0 "[ . 1 . 2 ]" 3
64 1 29 LEU H 1 29 LEU HB2 4.000 . 6.000 2.289 2.035 2.693 . 0 0 "[ . 1 . 2 ]" 3
65 1 29 LEU H 1 29 LEU MD1 4.000 . 6.500 4.227 3.637 4.415 . 0 0 "[ . 1 . 2 ]" 3
66 1 29 LEU H 1 29 LEU MD2 4.000 . 6.500 4.137 3.842 4.591 . 0 0 "[ . 1 . 2 ]" 3
67 1 29 LEU H 1 29 LEU HG 5.000 . 7.500 4.164 3.411 4.569 . 0 0 "[ . 1 . 2 ]" 3
68 1 30 THR HA 1 30 THR MG 2.800 . 5.300 2.447 2.072 3.222 . 0 0 "[ . 1 . 2 ]" 3
69 1 30 THR H 1 30 THR HB 4.000 . 6.500 2.786 2.225 3.617 . 0 0 "[ . 1 . 2 ]" 3
70 1 30 THR H 1 30 THR MG 2.800 . 5.300 3.412 2.098 3.768 . 0 0 "[ . 1 . 2 ]" 3
71 1 31 ARG H 1 31 ARG HB3 4.000 . 6.000 2.954 2.078 3.598 . 0 0 "[ . 1 . 2 ]" 3
72 1 31 ARG HB3 1 31 ARG HD3 4.000 . 6.500 3.116 2.226 3.873 . 0 0 "[ . 1 . 2 ]" 3
73 1 31 ARG HB3 1 31 ARG HD2 4.000 . 6.500 2.912 2.043 4.226 . 0 0 "[ . 1 . 2 ]" 3
74 1 31 ARG HB2 1 31 ARG HD2 4.000 . 6.500 3.169 2.189 3.978 . 0 0 "[ . 1 . 2 ]" 3
75 1 31 ARG H 1 31 ARG HB2 4.000 . 6.000 2.581 2.072 3.595 . 0 0 "[ . 1 . 2 ]" 3
76 1 31 ARG H 1 31 ARG HG2 5.000 . 7.500 3.705 2.159 4.617 . 0 0 "[ . 1 . 2 ]" 3
77 1 32 LEU HA 1 32 LEU MD1 2.800 . 5.300 3.434 2.691 3.872 . 0 0 "[ . 1 . 2 ]" 3
78 1 32 LEU H 1 32 LEU HB3 4.000 . 6.000 2.453 2.135 3.022 . 0 0 "[ . 1 . 2 ]" 3
79 1 32 LEU H 1 32 LEU MD1 2.800 . 5.300 4.038 3.588 4.519 . 0 0 "[ . 1 . 2 ]" 3
80 1 32 LEU H 1 32 LEU HG 5.000 . 7.500 3.967 2.030 4.724 . 0 0 "[ . 1 . 2 ]" 3
81 1 33 LEU HA 1 33 LEU MD1 2.800 . 5.300 2.586 1.786 3.706 0.014 8 0 "[ . 1 . 2 ]" 3
82 1 33 LEU H 1 33 LEU MD1 5.000 . 6.500 3.996 3.242 4.374 . 0 0 "[ . 1 . 2 ]" 3
83 1 33 LEU HA 1 33 LEU MD2 4.000 . 6.500 2.975 1.749 4.118 0.051 7 0 "[ . 1 . 2 ]" 3
84 1 33 LEU HB2 1 33 LEU MD2 2.800 . 5.300 2.460 1.917 3.112 . 0 0 "[ . 1 . 2 ]" 3
85 1 33 LEU H 1 33 LEU MD2 4.000 . 6.500 3.502 2.301 4.397 . 0 0 "[ . 1 . 2 ]" 3
86 1 34 GLN HA 1 34 GLN HG2 4.000 . 6.500 3.601 2.952 3.954 . 0 0 "[ . 1 . 2 ]" 3
87 1 34 GLN H 1 34 GLN HB2 4.000 . 6.000 2.441 2.075 3.180 . 0 0 "[ . 1 . 2 ]" 3
88 1 34 GLN HB3 1 34 GLN HE22 5.000 . 7.500 4.860 3.536 5.133 . 0 0 "[ . 1 . 2 ]" 3
89 1 34 GLN HB2 1 34 GLN HE22 5.000 . 7.500 4.075 3.218 5.234 . 0 0 "[ . 1 . 2 ]" 3
90 1 34 GLN HE22 1 34 GLN HG3 4.000 . 6.500 3.671 3.488 4.082 . 0 0 "[ . 1 . 2 ]" 3
91 1 34 GLN H 1 34 GLN HG3 5.000 . 7.500 4.292 3.664 4.625 . 0 0 "[ . 1 . 2 ]" 3
92 1 34 GLN H 1 34 GLN HB3 4.000 . 6.000 2.968 2.063 3.600 . 0 0 "[ . 1 . 2 ]" 3
93 1 34 GLN H 1 34 GLN HG2 4.000 . 6.500 4.300 2.334 4.810 . 0 0 "[ . 1 . 2 ]" 3
94 1 35 THR HA 1 35 THR HB 2.800 . 5.300 2.879 2.322 3.028 . 0 0 "[ . 1 . 2 ]" 3
95 1 35 THR H 1 35 THR HB 4.000 . 6.500 2.710 2.419 3.612 . 0 0 "[ . 1 . 2 ]" 3
96 1 35 THR HA 1 35 THR MG 2.800 . 5.300 2.524 2.183 3.225 . 0 0 "[ . 1 . 2 ]" 3
97 1 35 THR H 1 35 THR MG 2.800 . 5.300 3.366 1.866 3.775 . 0 0 "[ . 1 . 2 ]" 3
98 1 36 LYS HA 1 36 LYS HB3 2.800 . 4.800 2.474 2.223 3.018 . 0 0 "[ . 1 . 2 ]" 3
99 1 36 LYS HA 1 36 LYS HD3 4.000 . 6.500 3.829 3.175 4.670 . 0 0 "[ . 1 . 2 ]" 3
100 1 36 LYS H 1 36 LYS HB3 4.000 . 6.000 3.423 2.560 3.748 . 0 0 "[ . 1 . 2 ]" 3
101 1 36 LYS H 1 36 LYS HG2 5.000 . 7.500 3.281 1.999 4.472 . 0 0 "[ . 1 . 2 ]" 3
102 1 37 ASN HB3 1 37 ASN HD21 2.800 . 5.300 2.979 2.144 3.551 . 0 0 "[ . 1 . 2 ]" 3
103 1 37 ASN HB2 1 37 ASN HD21 2.800 . 5.300 3.179 2.114 3.553 . 0 0 "[ . 1 . 2 ]" 3
104 1 37 ASN HA 1 37 ASN HD22 5.000 . 7.500 3.770 3.205 5.039 . 0 0 "[ . 1 . 2 ]" 3
105 1 37 ASN H 1 37 ASN HD22 5.000 . 7.500 4.417 3.923 5.420 . 0 0 "[ . 1 . 2 ]" 3
106 1 40 ILE HA 1 40 ILE HG12 2.800 . 5.300 3.352 2.215 3.849 . 0 0 "[ . 1 . 2 ]" 3
107 1 40 ILE HA 1 40 ILE MG 2.800 . 5.300 2.654 1.977 3.183 . 0 0 "[ . 1 . 2 ]" 3
108 1 40 ILE H 1 40 ILE HB 4.000 . 5.300 3.330 2.432 4.067 . 0 0 "[ . 1 . 2 ]" 3
109 1 40 ILE HB 1 40 ILE MD 2.800 . 5.300 2.377 1.993 3.186 . 0 0 "[ . 1 . 2 ]" 3
110 1 40 ILE H 1 40 ILE HG13 4.000 . 6.500 3.639 1.862 5.299 . 0 0 "[ . 1 . 2 ]" 3
111 1 40 ILE H 1 40 ILE HG12 4.000 . 6.500 3.777 2.250 5.463 . 0 0 "[ . 1 . 2 ]" 3
112 1 40 ILE H 1 40 ILE MG 2.800 . 5.300 3.129 1.860 4.100 . 0 0 "[ . 1 . 2 ]" 3
113 1 42 ALA H 1 42 ALA MB 2.800 . 5.000 2.264 2.132 2.410 . 0 0 "[ . 1 . 2 ]" 3
114 1 43 ALA H 1 43 ALA MB 2.800 . 5.300 2.166 2.019 2.287 . 0 0 "[ . 1 . 2 ]" 3
115 1 44 LEU HA 1 44 LEU MD1 2.800 . 5.300 2.738 1.837 3.873 . 0 0 "[ . 1 . 2 ]" 3
116 1 44 LEU HB2 1 44 LEU MD1 2.800 . 5.000 2.365 1.944 3.130 . 0 0 "[ . 1 . 2 ]" 3
117 1 44 LEU HB3 1 44 LEU HG 2.800 . 5.300 2.660 2.296 3.020 . 0 0 "[ . 1 . 2 ]" 3
118 1 44 LEU H 1 44 LEU MD1 2.800 . 5.300 3.469 2.025 4.424 . 0 0 "[ . 1 . 2 ]" 3
119 1 45 ASP H 1 45 ASP HB3 2.800 . 4.800 3.009 2.271 3.605 . 0 0 "[ . 1 . 2 ]" 3
120 1 45 ASP H 1 45 ASP HB2 2.800 . 4.800 2.402 2.081 3.548 . 0 0 "[ . 1 . 2 ]" 3
121 1 46 THR HA 1 46 THR MG 2.800 . 5.300 2.818 2.213 3.217 . 0 0 "[ . 1 . 2 ]" 3
122 1 46 THR HA 1 46 THR HB 2.800 . 5.300 2.521 2.250 3.006 . 0 0 "[ . 1 . 2 ]" 3
123 1 46 THR H 1 46 THR HB 4.000 . 6.500 3.059 2.342 3.685 . 0 0 "[ . 1 . 2 ]" 3
124 1 46 THR H 1 46 THR MG 4.000 . 6.500 2.429 1.801 3.817 . 0 0 "[ . 1 . 2 ]" 3
125 1 47 ILE H 1 47 ILE HB 4.000 . 6.500 3.240 2.732 3.633 . 0 0 "[ . 1 . 2 ]" 3
126 1 47 ILE MD 1 47 ILE MG 2.500 . 5.000 2.024 1.738 2.876 0.062 18 0 "[ . 1 . 2 ]" 3
127 1 47 ILE H 1 47 ILE MD 5.000 . 6.500 3.231 1.828 4.084 . 0 0 "[ . 1 . 2 ]" 3
128 1 47 ILE H 1 47 ILE HG13 4.000 . 6.500 2.544 1.799 3.473 0.001 6 0 "[ . 1 . 2 ]" 3
129 1 47 ILE H 1 47 ILE HG12 4.000 . 6.500 2.248 1.786 3.013 0.014 8 0 "[ . 1 . 2 ]" 3
130 1 47 ILE H 1 47 ILE MG 2.800 . 5.300 3.163 1.842 3.739 . 0 0 "[ . 1 . 2 ]" 3
131 1 48 GLN HE21 1 48 GLN HG2 2.800 . 5.300 2.792 2.115 3.550 . 0 0 "[ . 1 . 2 ]" 3
132 1 48 GLN HB3 1 48 GLN HE22 4.000 . 6.500 4.767 4.025 5.129 . 0 0 "[ . 1 . 2 ]" 3
133 1 48 GLN H 1 48 GLN HB3 4.000 . 6.000 3.264 2.730 4.133 . 0 0 "[ . 1 . 2 ]" 3
134 1 48 GLN H 1 48 GLN HG2 4.000 . 6.500 4.729 3.256 5.314 . 0 0 "[ . 1 . 2 ]" 3
135 1 50 SER HA 1 50 SER HB3 2.800 . 5.300 2.702 2.241 3.029 . 0 0 "[ . 1 . 2 ]" 3
136 1 50 SER H 1 50 SER HB3 4.000 . 6.000 3.251 2.135 4.101 . 0 0 "[ . 1 . 2 ]" 3
137 1 51 LYS HA 1 51 LYS HB3 2.800 . 4.800 2.784 2.292 3.024 . 0 0 "[ . 1 . 2 ]" 3
138 1 52 HIS H 1 52 HIS HB3 2.800 . 4.800 3.375 2.613 4.050 . 0 0 "[ . 1 . 2 ]" 3
139 1 52 HIS H 1 52 HIS HB2 2.800 . 4.800 2.949 2.137 3.797 . 0 0 "[ . 1 . 2 ]" 3
140 1 52 HIS H 1 52 HIS HD2 4.000 . 6.500 5.005 3.322 6.187 . 0 0 "[ . 1 . 2 ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 128
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 18.719
_Distance_constraint_stats_list.Viol_max 0.120
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0371
_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 3 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 GLU 0.005 0.005 20 0 "[ . 1 . 2 ]"
1 6 ALA 0.020 0.016 14 0 "[ . 1 . 2 ]"
1 7 ASP 0.016 0.016 14 0 "[ . 1 . 2 ]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 SER 0.181 0.120 16 0 "[ . 1 . 2 ]"
1 16 GLN 0.181 0.120 16 0 "[ . 1 . 2 ]"
1 17 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 LEU 0.169 0.087 3 0 "[ . 1 . 2 ]"
1 19 SER 0.169 0.087 3 0 "[ . 1 . 2 ]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 GLY 0.064 0.064 15 0 "[ . 1 . 2 ]"
1 28 TRP 0.122 0.064 15 0 "[ . 1 . 2 ]"
1 29 LEU 0.058 0.036 3 0 "[ . 1 . 2 ]"
1 30 THR 0.007 0.007 20 0 "[ . 1 . 2 ]"
1 31 ARG 0.007 0.007 20 0 "[ . 1 . 2 ]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 LEU 0.292 0.107 13 0 "[ . 1 . 2 ]"
1 34 GLN 0.292 0.107 13 0 "[ . 1 . 2 ]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ILE 0.058 0.043 3 0 "[ . 1 . 2 ]"
1 41 GLY 0.058 0.043 3 0 "[ . 1 . 2 ]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 THR 0.029 0.029 11 0 "[ . 1 . 2 ]"
1 47 ILE 0.029 0.029 11 0 "[ . 1 . 2 ]"
1 48 GLN 0.013 0.013 8 0 "[ . 1 . 2 ]"
1 49 TYR 0.013 0.013 8 0 "[ . 1 . 2 ]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 HIS 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 5 GLU H 1 6 ALA MB 5.000 . 7.500 4.431 3.996 4.876 . 0 0 "[ . 1 . 2 ]" 4
2 1 6 ALA MB 1 7 ASP H 4.000 . 5.300 3.377 1.784 3.720 0.016 14 0 "[ . 1 . 2 ]" 4
3 1 10 LEU HB3 1 11 ILE H 6.000 . 8.500 2.698 1.930 4.152 . 0 0 "[ . 1 . 2 ]" 4
4 1 10 LEU H 1 11 ILE HB 4.000 . 6.500 4.609 4.050 4.959 . 0 0 "[ . 1 . 2 ]" 4
5 1 10 LEU H 1 11 ILE MG 4.000 . 6.500 5.660 4.090 5.994 . 0 0 "[ . 1 . 2 ]" 4
6 1 11 ILE HB 1 12 GLU H 4.000 . 5.300 2.723 2.072 4.085 . 0 0 "[ . 1 . 2 ]" 4
7 1 12 GLU HB3 1 13 SER H 4.000 . 6.000 3.072 2.132 3.927 . 0 0 "[ . 1 . 2 ]" 4
8 1 12 GLU HB2 1 13 SER H 2.800 . 5.300 3.118 2.348 4.080 . 0 0 "[ . 1 . 2 ]" 4
9 1 13 SER HB3 1 14 LEU MD1 5.000 . 7.500 3.838 2.224 5.598 . 0 0 "[ . 1 . 2 ]" 4
10 1 13 SER H 1 14 LEU HB2 5.000 . 7.000 4.721 4.248 5.117 . 0 0 "[ . 1 . 2 ]" 4
11 1 15 SER H 1 16 GLN HB3 4.000 . 6.000 5.197 4.465 6.120 0.120 16 0 "[ . 1 . 2 ]" 4
12 1 15 SER H 1 16 GLN HG3 5.000 . 7.500 5.562 3.853 7.427 . 0 0 "[ . 1 . 2 ]" 4
13 1 15 SER H 1 16 GLN HG2 5.000 . 7.500 5.248 3.624 7.179 . 0 0 "[ . 1 . 2 ]" 4
14 1 17 MET H 1 18 LEU MD2 5.000 . 7.500 5.525 3.642 6.237 . 0 0 "[ . 1 . 2 ]" 4
15 1 22 PHE HB3 1 23 SER H 5.000 . 6.000 3.813 1.831 4.462 . 0 0 "[ . 1 . 2 ]" 4
16 1 22 PHE HZ 1 23 SER HA 6.000 . 8.500 5.933 5.110 7.675 . 0 0 "[ . 1 . 2 ]" 4
17 1 23 SER HB2 1 24 ASP H 5.000 . 6.000 3.529 2.166 4.525 . 0 0 "[ . 1 . 2 ]" 4
18 1 27 GLY H 1 28 TRP HD1 4.000 . 6.500 3.695 2.546 6.564 0.064 15 0 "[ . 1 . 2 ]" 4
19 1 28 TRP HB2 1 29 LEU H 6.000 . 8.500 3.804 3.094 4.289 . 0 0 "[ . 1 . 2 ]" 4
20 1 28 TRP HD1 1 29 LEU H 6.000 . 7.500 3.728 3.113 5.305 . 0 0 "[ . 1 . 2 ]" 4
21 1 28 TRP HE1 1 29 LEU HB3 5.000 . 7.500 5.597 4.762 6.648 . 0 0 "[ . 1 . 2 ]" 4
22 1 28 TRP HE1 1 29 LEU HB2 5.000 . 7.500 4.144 3.276 4.890 . 0 0 "[ . 1 . 2 ]" 4
23 1 28 TRP HE1 1 29 LEU MD1 4.000 . 6.500 4.779 2.836 6.415 . 0 0 "[ . 1 . 2 ]" 4
24 1 28 TRP HE1 1 29 LEU MD2 4.000 . 6.500 6.072 5.304 6.536 0.036 3 0 "[ . 1 . 2 ]" 4
25 1 28 TRP HE1 1 29 LEU H 4.000 . 6.500 4.350 3.708 5.671 . 0 0 "[ . 1 . 2 ]" 4
26 1 28 TRP HE3 1 29 LEU MD2 6.000 . 8.500 4.382 3.584 6.168 . 0 0 "[ . 1 . 2 ]" 4
27 1 28 TRP HE3 1 29 LEU H 6.000 . 8.500 3.696 1.867 4.781 . 0 0 "[ . 1 . 2 ]" 4
28 1 28 TRP HH2 1 29 LEU MD1 6.000 . 8.500 3.546 2.136 5.916 . 0 0 "[ . 1 . 2 ]" 4
29 1 28 TRP HH2 1 29 LEU MD2 6.000 . 7.500 4.051 2.873 5.585 . 0 0 "[ . 1 . 2 ]" 4
30 1 28 TRP H 1 29 LEU MD1 5.000 . 7.500 5.808 5.402 6.562 . 0 0 "[ . 1 . 2 ]" 4
31 1 28 TRP H 1 29 LEU MD2 5.000 . 7.500 5.938 5.477 6.946 . 0 0 "[ . 1 . 2 ]" 4
32 1 28 TRP HZ2 1 29 LEU HB3 6.000 . 8.500 5.335 4.405 6.387 . 0 0 "[ . 1 . 2 ]" 4
33 1 28 TRP HZ2 1 29 LEU MD1 6.000 . 8.500 3.620 2.438 6.006 . 0 0 "[ . 1 . 2 ]" 4
34 1 29 LEU H 1 30 THR HB 5.000 . 7.500 4.883 3.843 6.227 . 0 0 "[ . 1 . 2 ]" 4
35 1 31 ARG H 1 32 LEU MD1 5.000 . 7.500 6.254 5.426 6.888 . 0 0 "[ . 1 . 2 ]" 4
36 1 32 LEU H 1 33 LEU MD1 5.000 . 7.500 5.998 5.215 6.535 . 0 0 "[ . 1 . 2 ]" 4
37 1 32 LEU H 1 33 LEU MD2 5.000 . 7.500 5.432 4.154 6.516 . 0 0 "[ . 1 . 2 ]" 4
38 1 34 GLN HA 1 35 THR HA 5.000 . 7.500 4.893 4.713 5.016 . 0 0 "[ . 1 . 2 ]" 4
39 1 34 GLN HB3 1 35 THR H 4.000 . 6.000 3.333 2.121 3.901 . 0 0 "[ . 1 . 2 ]" 4
40 1 34 GLN H 1 35 THR HB 5.000 . 7.500 5.194 4.168 6.480 . 0 0 "[ . 1 . 2 ]" 4
41 1 35 THR HB 1 36 LYS HB3 6.000 . 8.500 5.501 3.840 7.422 . 0 0 "[ . 1 . 2 ]" 4
42 1 35 THR HB 1 36 LYS H 5.000 . 7.500 3.227 2.243 4.288 . 0 0 "[ . 1 . 2 ]" 4
43 1 36 LYS H 1 37 ASN HB3 5.000 . 7.000 5.990 3.756 6.566 . 0 0 "[ . 1 . 2 ]" 4
44 1 36 LYS H 1 37 ASN HB2 5.000 . 7.000 5.264 3.743 5.758 . 0 0 "[ . 1 . 2 ]" 4
45 1 39 ASP H 1 40 ILE MG 5.000 . 7.500 5.430 3.192 6.323 . 0 0 "[ . 1 . 2 ]" 4
46 1 41 GLY H 1 42 ALA MB 4.000 . 6.500 4.285 3.862 4.508 . 0 0 "[ . 1 . 2 ]" 4
47 1 42 ALA MB 1 43 ALA H 4.000 . 5.300 2.528 2.117 3.029 . 0 0 "[ . 1 . 2 ]" 4
48 1 42 ALA H 1 43 ALA MB 4.000 . 6.500 3.980 3.699 4.373 . 0 0 "[ . 1 . 2 ]" 4
49 1 43 ALA H 1 44 LEU HB2 4.000 . 6.000 4.702 4.100 5.862 . 0 0 "[ . 1 . 2 ]" 4
50 1 43 ALA H 1 44 LEU MD1 5.000 . 7.500 5.643 4.330 6.429 . 0 0 "[ . 1 . 2 ]" 4
51 1 45 ASP H 1 46 THR HB 5.000 . 7.500 5.718 4.538 6.620 . 0 0 "[ . 1 . 2 ]" 4
52 1 46 THR H 1 47 ILE HG13 5.000 . 7.500 4.322 3.412 5.336 . 0 0 "[ . 1 . 2 ]" 4
53 1 46 THR H 1 47 ILE MG 5.000 . 7.500 5.120 3.884 5.871 . 0 0 "[ . 1 . 2 ]" 4
54 1 3 PRO HA 1 4 PRO HD3 2.800 . 5.300 2.108 1.871 2.325 . 0 0 "[ . 1 . 2 ]" 4
55 1 5 GLU HG2 1 6 ALA H 2.800 . 5.300 4.761 4.324 5.305 0.005 20 0 "[ . 1 . 2 ]" 4
56 1 8 PRO HB3 1 9 ARG H 5.000 . 7.000 3.920 3.414 4.358 . 0 0 "[ . 1 . 2 ]" 4
57 1 8 PRO HD3 1 9 ARG H 5.000 . 7.500 3.851 3.423 4.372 . 0 0 "[ . 1 . 2 ]" 4
58 1 8 PRO HG2 1 9 ARG H 4.000 . 6.500 2.390 1.850 3.806 . 0 0 "[ . 1 . 2 ]" 4
59 1 9 ARG HG2 1 10 LEU H 4.000 . 6.500 4.555 2.366 5.550 . 0 0 "[ . 1 . 2 ]" 4
60 1 11 ILE MD 1 12 GLU H 4.000 . 6.500 4.629 4.039 5.409 . 0 0 "[ . 1 . 2 ]" 4
61 1 11 ILE HG13 1 12 GLU H 4.000 . 6.500 4.688 4.245 5.364 . 0 0 "[ . 1 . 2 ]" 4
62 1 11 ILE HG12 1 12 GLU H 4.000 . 6.500 4.826 4.228 5.613 . 0 0 "[ . 1 . 2 ]" 4
63 1 11 ILE MG 1 12 GLU H 2.800 . 5.300 3.152 2.459 3.897 . 0 0 "[ . 1 . 2 ]" 4
64 1 12 GLU HG2 1 13 SER H 5.000 . 7.500 4.272 1.892 5.178 . 0 0 "[ . 1 . 2 ]" 4
65 1 14 LEU HB3 1 15 SER H 4.000 . 6.000 3.600 3.217 3.940 . 0 0 "[ . 1 . 2 ]" 4
66 1 14 LEU HB2 1 15 SER H 2.800 . 4.800 3.145 2.775 4.267 . 0 0 "[ . 1 . 2 ]" 4
67 1 14 LEU MD1 1 15 SER H 4.000 . 6.500 4.378 3.968 4.799 . 0 0 "[ . 1 . 2 ]" 4
68 1 14 LEU MD2 1 15 SER H 2.800 . 5.300 4.410 3.642 5.052 . 0 0 "[ . 1 . 2 ]" 4
69 1 16 GLN HB3 1 17 MET H 4.000 . 6.000 3.584 2.277 4.156 . 0 0 "[ . 1 . 2 ]" 4
70 1 16 GLN HG3 1 17 MET H 4.000 . 6.500 3.208 1.938 5.316 . 0 0 "[ . 1 . 2 ]" 4
71 1 17 MET HB3 1 18 LEU H 5.000 . 7.000 2.892 2.014 4.145 . 0 0 "[ . 1 . 2 ]" 4
72 1 18 LEU MD2 1 19 SER HB3 4.000 . 6.500 5.996 3.941 6.587 0.087 3 0 "[ . 1 . 2 ]" 4
73 1 18 LEU HB3 1 19 SER H 2.800 . 4.800 2.739 1.896 3.896 . 0 0 "[ . 1 . 2 ]" 4
74 1 18 LEU HB2 1 19 SER H 4.000 . 6.000 3.593 2.498 4.293 . 0 0 "[ . 1 . 2 ]" 4
75 1 18 LEU MD1 1 19 SER H 4.000 . 6.500 3.867 2.089 4.588 . 0 0 "[ . 1 . 2 ]" 4
76 1 19 SER HB3 1 20 MET H 5.000 . 7.000 3.584 2.891 4.389 . 0 0 "[ . 1 . 2 ]" 4
77 1 20 MET HB3 1 21 GLY H 5.000 . 7.000 3.430 2.689 4.439 . 0 0 "[ . 1 . 2 ]" 4
78 1 20 MET HB2 1 21 GLY H 5.000 . 7.000 3.811 2.797 4.609 . 0 0 "[ . 1 . 2 ]" 4
79 1 20 MET HG2 1 21 GLY H 5.000 . 7.500 4.694 2.996 5.489 . 0 0 "[ . 1 . 2 ]" 4
80 1 22 PHE HZ 1 23 SER H 5.000 . 7.500 5.557 4.245 6.984 . 0 0 "[ . 1 . 2 ]" 4
81 1 23 SER HB3 1 24 ASP H 4.000 . 6.000 2.998 1.830 4.678 . 0 0 "[ . 1 . 2 ]" 4
82 1 24 ASP HB2 1 25 GLU H 4.000 . 6.000 4.062 3.618 4.641 . 0 0 "[ . 1 . 2 ]" 4
83 1 28 TRP HZ3 1 29 LEU MD2 5.000 . 7.500 3.699 2.612 5.899 . 0 0 "[ . 1 . 2 ]" 4
84 1 28 TRP HZ3 1 29 LEU HG 4.000 . 6.500 3.569 2.236 6.080 . 0 0 "[ . 1 . 2 ]" 4
85 1 29 LEU HB3 1 30 THR H 5.000 . 7.000 2.742 2.060 3.247 . 0 0 "[ . 1 . 2 ]" 4
86 1 29 LEU MD2 1 30 THR H 5.000 . 7.500 3.966 3.417 4.298 . 0 0 "[ . 1 . 2 ]" 4
87 1 30 THR MG 1 31 ARG H 4.000 . 6.500 3.363 1.793 4.417 0.007 20 0 "[ . 1 . 2 ]" 4
88 1 31 ARG H 1 32 LEU MD2 5.000 . 7.500 5.945 4.255 6.565 . 0 0 "[ . 1 . 2 ]" 4
89 1 31 ARG HB3 1 32 LEU H 5.000 . 7.000 3.044 2.295 3.989 . 0 0 "[ . 1 . 2 ]" 4
90 1 32 LEU HB3 1 33 LEU H 4.000 . 6.000 2.708 1.867 3.753 . 0 0 "[ . 1 . 2 ]" 4
91 1 32 LEU HB2 1 33 LEU H 5.000 . 7.000 3.715 3.020 4.265 . 0 0 "[ . 1 . 2 ]" 4
92 1 32 LEU MD1 1 33 LEU H 4.000 . 6.500 2.926 1.804 4.630 . 0 0 "[ . 1 . 2 ]" 4
93 1 33 LEU HG 1 34 GLN HA 5.000 . 7.500 4.934 3.188 6.597 . 0 0 "[ . 1 . 2 ]" 4
94 1 33 LEU HA 1 34 GLN HE21 4.000 . 6.500 5.867 4.407 6.607 0.107 13 0 "[ . 1 . 2 ]" 4
95 1 33 LEU MD1 1 34 GLN H 5.000 . 7.500 3.941 2.830 5.309 . 0 0 "[ . 1 . 2 ]" 4
96 1 33 LEU MD2 1 34 GLN H 5.000 . 7.500 4.451 3.598 5.106 . 0 0 "[ . 1 . 2 ]" 4
97 1 34 GLN HB2 1 35 THR H 4.000 . 6.000 3.807 3.033 4.560 . 0 0 "[ . 1 . 2 ]" 4
98 1 34 GLN HG3 1 35 THR H 5.000 . 7.500 4.633 2.721 5.464 . 0 0 "[ . 1 . 2 ]" 4
99 1 34 GLN HG2 1 35 THR H 5.000 . 7.500 5.058 3.665 5.670 . 0 0 "[ . 1 . 2 ]" 4
100 1 35 THR MG 1 36 LYS H 5.000 . 7.500 3.546 2.185 4.219 . 0 0 "[ . 1 . 2 ]" 4
101 1 36 LYS HB3 1 37 ASN H 4.000 . 6.000 4.025 3.031 4.390 . 0 0 "[ . 1 . 2 ]" 4
102 1 36 LYS HG2 1 37 ASN H 5.000 . 7.500 4.224 2.776 5.433 . 0 0 "[ . 1 . 2 ]" 4
103 1 37 ASN HB2 1 38 TYR H 4.000 . 6.000 3.913 2.419 4.429 . 0 0 "[ . 1 . 2 ]" 4
104 1 39 ASP HB3 1 40 ILE H 4.000 . 6.000 3.557 2.484 4.365 . 0 0 "[ . 1 . 2 ]" 4
105 1 39 ASP HB2 1 40 ILE H 4.000 . 6.000 3.470 2.423 4.567 . 0 0 "[ . 1 . 2 ]" 4
106 1 40 ILE MD 1 41 GLY HA2 5.000 . 7.500 5.127 3.867 6.144 . 0 0 "[ . 1 . 2 ]" 4
107 1 40 ILE HB 1 41 GLY H 4.000 . 6.500 3.386 2.073 4.116 . 0 0 "[ . 1 . 2 ]" 4
108 1 40 ILE MD 1 41 GLY H 2.800 . 5.300 4.274 3.575 5.022 . 0 0 "[ . 1 . 2 ]" 4
109 1 40 ILE HG13 1 41 GLY H 5.000 . 7.500 3.688 1.823 5.411 . 0 0 "[ . 1 . 2 ]" 4
110 1 40 ILE HG12 1 41 GLY H 4.000 . 6.500 4.148 2.577 5.084 . 0 0 "[ . 1 . 2 ]" 4
111 1 40 ILE MG 1 41 GLY H 2.800 . 5.300 2.951 1.757 4.283 0.043 3 0 "[ . 1 . 2 ]" 4
112 1 43 ALA MB 1 44 LEU H 4.000 . 6.500 2.259 1.932 2.679 . 0 0 "[ . 1 . 2 ]" 4
113 1 44 LEU HB3 1 45 ASP H 5.000 . 7.000 2.969 2.013 3.960 . 0 0 "[ . 1 . 2 ]" 4
114 1 44 LEU HB2 1 45 ASP H 5.000 . 7.000 3.540 2.639 4.446 . 0 0 "[ . 1 . 2 ]" 4
115 1 44 LEU MD1 1 45 ASP H 4.000 . 6.500 4.625 3.880 5.162 . 0 0 "[ . 1 . 2 ]" 4
116 1 44 LEU MD2 1 45 ASP H 5.000 . 7.500 4.132 2.295 4.951 . 0 0 "[ . 1 . 2 ]" 4
117 1 45 ASP HB3 1 46 THR H 5.000 . 7.000 3.081 2.170 3.972 . 0 0 "[ . 1 . 2 ]" 4
118 1 45 ASP HB2 1 46 THR H 5.000 . 7.000 3.544 2.269 4.165 . 0 0 "[ . 1 . 2 ]" 4
119 1 46 THR HB 1 47 ILE H 5.000 . 7.500 3.629 2.520 4.278 . 0 0 "[ . 1 . 2 ]" 4
120 1 46 THR MG 1 47 ILE H 5.000 . 7.500 2.804 1.771 4.284 0.029 11 0 "[ . 1 . 2 ]" 4
121 1 47 ILE MG 1 48 GLN HE22 4.000 . 6.500 5.338 3.448 6.428 . 0 0 "[ . 1 . 2 ]" 4
122 1 47 ILE HG12 1 48 GLN H 5.000 . 7.500 4.244 2.648 5.169 . 0 0 "[ . 1 . 2 ]" 4
123 1 47 ILE MG 1 48 GLN H 4.000 . 6.500 4.301 4.082 4.425 . 0 0 "[ . 1 . 2 ]" 4
124 1 48 GLN HB3 1 49 TYR H 4.000 . 6.000 3.640 1.787 4.428 0.013 8 0 "[ . 1 . 2 ]" 4
125 1 48 GLN HG2 1 49 TYR H 5.000 . 7.500 4.757 2.964 5.907 . 0 0 "[ . 1 . 2 ]" 4
126 1 51 LYS HB3 1 52 HIS H 4.000 . 6.000 3.523 1.944 4.610 . 0 0 "[ . 1 . 2 ]" 4
127 1 51 LYS HB2 1 52 HIS H 4.000 . 6.000 3.920 2.501 4.667 . 0 0 "[ . 1 . 2 ]" 4
128 1 51 LYS HG2 1 52 HIS H 4.000 . 6.500 3.836 2.425 5.648 . 0 0 "[ . 1 . 2 ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 60
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 68.713
_Distance_constraint_stats_list.Viol_max 0.211
_Distance_constraint_stats_list.Viol_rms 0.0157
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0454
_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 ARG 0.211 0.092 11 0 "[ . 1 . 2 ]"
1 10 LEU 0.097 0.054 8 0 "[ . 1 . 2 ]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 MET 0.598 0.089 1 0 "[ . 1 . 2 ]"
1 20 MET 1.236 0.211 12 0 "[ . 1 . 2 ]"
1 22 PHE 1.556 0.211 12 0 "[ . 1 . 2 ]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 GLU 0.188 0.078 12 0 "[ . 1 . 2 ]"
1 28 TRP 0.041 0.034 14 0 "[ . 1 . 2 ]"
1 29 LEU 0.057 0.032 19 0 "[ . 1 . 2 ]"
1 33 LEU 0.056 0.041 1 0 "[ . 1 . 2 ]"
1 34 GLN 0.488 0.196 16 0 "[ . 1 . 2 ]"
1 35 THR 0.207 0.207 11 0 "[ . 1 . 2 ]"
1 36 LYS 0.049 0.049 8 0 "[ . 1 . 2 ]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 TYR 1.108 0.207 11 0 "[ . 1 . 2 ]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 ASP 0.053 0.052 15 0 "[ . 1 . 2 ]"
1 48 GLN 0.078 0.041 17 0 "[ . 1 . 2 ]"
1 49 TYR 0.509 0.089 1 0 "[ . 1 . 2 ]"
1 50 SER 0.010 0.010 20 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 ARG H 1 38 TYR QE 5.000 . 7.500 6.728 5.560 7.527 0.027 17 0 "[ . 1 . 2 ]" 5
2 1 10 LEU HA 1 38 TYR QE 5.000 . 7.500 4.613 2.747 6.134 . 0 0 "[ . 1 . 2 ]" 5
3 1 10 LEU HB3 1 38 TYR QE 6.000 . 8.500 5.345 4.141 6.658 . 0 0 "[ . 1 . 2 ]" 5
4 1 10 LEU MD2 1 38 TYR QD 2.800 . 5.300 3.709 2.239 4.937 . 0 0 "[ . 1 . 2 ]" 5
5 1 10 LEU H 1 38 TYR QE 4.000 . 6.500 5.341 3.632 6.554 0.054 8 0 "[ . 1 . 2 ]" 5
6 1 17 MET ME 1 17 MET HG3 2.800 . 5.300 2.866 1.998 3.402 . 0 0 "[ . 1 . 2 ]" 5
7 1 17 MET ME 1 29 LEU MD2 2.500 . 5.000 4.088 1.818 5.032 0.032 19 0 "[ . 1 . 2 ]" 5
8 1 17 MET H 1 20 MET ME 5.000 . 7.500 6.547 4.327 7.445 . 0 0 "[ . 1 . 2 ]" 5
9 1 20 MET ME 1 22 PHE QD 5.000 . 7.500 4.918 2.366 6.523 . 0 0 "[ . 1 . 2 ]" 5
10 1 20 MET ME 1 22 PHE QE 5.000 . 7.500 6.217 3.798 7.512 0.012 6 0 "[ . 1 . 2 ]" 5
11 1 20 MET H 1 22 PHE QD 4.000 . 6.500 6.505 6.118 6.711 0.211 12 0 "[ . 1 . 2 ]" 5
12 1 17 MET ME 1 22 PHE QD 6.000 . 8.500 3.487 1.877 5.134 . 0 0 "[ . 1 . 2 ]" 5
13 1 17 MET ME 1 22 PHE QE 5.000 . 7.500 4.555 2.399 6.113 . 0 0 "[ . 1 . 2 ]" 5
14 1 17 MET ME 1 22 PHE HZ 5.000 . 7.500 6.262 4.459 7.540 0.040 15 0 "[ . 1 . 2 ]" 5
15 1 20 MET HB2 1 22 PHE QD 6.000 . 8.500 6.295 4.890 8.464 . 0 0 "[ . 1 . 2 ]" 5
16 1 22 PHE H 1 22 PHE QD 2.800 . 5.300 4.221 3.819 4.460 . 0 0 "[ . 1 . 2 ]" 5
17 1 22 PHE H 1 22 PHE QE 5.000 . 7.500 6.192 5.940 6.380 . 0 0 "[ . 1 . 2 ]" 5
18 1 22 PHE QD 1 23 SER H 6.000 . 8.500 2.687 1.850 4.115 . 0 0 "[ . 1 . 2 ]" 5
19 1 22 PHE QE 1 23 SER HA 6.000 . 8.500 4.627 3.212 5.505 . 0 0 "[ . 1 . 2 ]" 5
20 1 22 PHE QD 1 25 GLU HG2 6.000 . 8.500 7.510 5.947 8.531 0.031 8 0 "[ . 1 . 2 ]" 5
21 1 22 PHE QD 1 29 LEU MD2 6.000 . 8.500 7.213 5.305 8.332 . 0 0 "[ . 1 . 2 ]" 5
22 1 22 PHE QD 1 44 LEU MD1 5.000 . 7.500 5.574 3.468 6.653 . 0 0 "[ . 1 . 2 ]" 5
23 1 22 PHE QE 1 44 LEU MD1 5.000 . 7.500 5.266 4.510 5.998 . 0 0 "[ . 1 . 2 ]" 5
24 1 22 PHE QD 1 48 GLN HB2 6.000 . 8.500 6.833 3.880 8.541 0.041 17 0 "[ . 1 . 2 ]" 5
25 1 22 PHE QE 1 23 SER H 5.000 . 7.500 4.141 3.365 5.535 . 0 0 "[ . 1 . 2 ]" 5
26 1 22 PHE QD 1 25 GLU H 5.000 . 7.500 6.023 4.539 7.578 0.078 12 0 "[ . 1 . 2 ]" 5
27 1 17 MET ME 1 28 TRP HH2 6.000 . 8.500 2.351 1.766 4.671 0.034 14 0 "[ . 1 . 2 ]" 5
28 1 34 GLN HA 1 38 TYR QE 5.000 . 7.500 4.971 3.757 5.709 . 0 0 "[ . 1 . 2 ]" 5
29 1 34 GLN HG3 1 38 TYR QE 5.000 . 7.500 7.074 5.890 7.547 0.047 18 0 "[ . 1 . 2 ]" 5
30 1 34 GLN H 1 38 TYR QE 5.000 . 7.500 6.047 4.409 7.549 0.049 11 0 "[ . 1 . 2 ]" 5
31 1 35 THR H 1 38 TYR QE 5.000 . 7.500 5.729 4.006 7.707 0.207 11 0 "[ . 1 . 2 ]" 5
32 1 37 ASN HB3 1 38 TYR QD 5.000 . 7.500 5.366 2.685 6.160 . 0 0 "[ . 1 . 2 ]" 5
33 1 37 ASN H 1 38 TYR QD 4.000 . 6.500 3.876 3.100 5.170 . 0 0 "[ . 1 . 2 ]" 5
34 1 9 ARG HB3 1 38 TYR QE 2.800 . 5.300 4.958 3.361 5.392 0.092 11 0 "[ . 1 . 2 ]" 5
35 1 10 LEU HA 1 38 TYR QD 6.000 . 8.500 5.913 3.355 7.832 . 0 0 "[ . 1 . 2 ]" 5
36 1 10 LEU MD1 1 38 TYR QD 5.000 . 7.500 3.910 1.980 6.134 . 0 0 "[ . 1 . 2 ]" 5
37 1 14 LEU MD1 1 38 TYR QD 6.000 . 8.500 6.847 5.121 8.483 . 0 0 "[ . 1 . 2 ]" 5
38 1 33 LEU MD1 1 38 TYR QE 6.000 . 8.500 3.284 1.759 7.693 0.041 1 0 "[ . 1 . 2 ]" 5
39 1 34 GLN HB2 1 38 TYR QE 5.000 . 7.500 7.048 5.913 7.696 0.196 16 0 "[ . 1 . 2 ]" 5
40 1 36 LYS HD3 1 38 TYR QE 6.000 . 8.500 4.130 1.979 6.711 . 0 0 "[ . 1 . 2 ]" 5
41 1 36 LYS HD2 1 38 TYR QE 5.000 . 7.500 4.859 2.776 7.055 . 0 0 "[ . 1 . 2 ]" 5
42 1 36 LYS HE2 1 38 TYR QE 6.000 . 8.500 5.089 2.451 8.549 0.049 8 0 "[ . 1 . 2 ]" 5
43 1 37 ASN HA 1 38 TYR QD 6.000 . 8.500 4.693 3.873 5.506 . 0 0 "[ . 1 . 2 ]" 5
44 1 37 ASN HB2 1 38 TYR QE 5.000 . 7.500 5.896 3.537 7.447 . 0 0 "[ . 1 . 2 ]" 5
45 1 38 TYR HA 1 38 TYR QD 4.000 . 6.500 3.326 2.070 3.709 . 0 0 "[ . 1 . 2 ]" 5
46 1 38 TYR HA 1 38 TYR QE 5.000 . 7.500 5.380 4.379 5.629 . 0 0 "[ . 1 . 2 ]" 5
47 1 38 TYR H 1 38 TYR QE 6.000 . 8.500 4.295 3.631 5.216 . 0 0 "[ . 1 . 2 ]" 5
48 1 38 TYR H 1 38 TYR QD 2.800 . 5.300 2.560 1.798 3.693 0.002 13 0 "[ . 1 . 2 ]" 5
49 1 38 TYR QD 1 39 ASP H 5.000 . 7.500 3.478 2.104 4.462 . 0 0 "[ . 1 . 2 ]" 5
50 1 38 TYR QE 1 39 ASP H 5.000 . 7.500 5.530 4.091 6.468 . 0 0 "[ . 1 . 2 ]" 5
51 1 17 MET HG3 1 49 TYR QE 5.000 . 7.500 7.469 7.162 7.589 0.089 1 0 "[ . 1 . 2 ]" 5
52 1 45 ASP HB3 1 49 TYR QD 6.000 . 8.500 6.999 4.318 8.499 . 0 0 "[ . 1 . 2 ]" 5
53 1 45 ASP HB2 1 49 TYR QD 6.000 . 8.500 7.504 4.625 8.552 0.052 15 0 "[ . 1 . 2 ]" 5
54 1 49 TYR HA 1 49 TYR QD 4.000 . 6.500 3.321 2.100 3.724 . 0 0 "[ . 1 . 2 ]" 5
55 1 49 TYR H 1 49 TYR QD 4.000 . 6.500 2.751 1.841 3.508 . 0 0 "[ . 1 . 2 ]" 5
56 1 49 TYR QD 1 50 SER HA 6.000 . 8.500 5.244 3.810 6.241 . 0 0 "[ . 1 . 2 ]" 5
57 1 49 TYR QD 1 50 SER H 5.000 . 7.500 4.186 1.959 4.948 . 0 0 "[ . 1 . 2 ]" 5
58 1 49 TYR QE 1 50 SER HA 6.000 . 8.500 6.986 5.303 8.318 . 0 0 "[ . 1 . 2 ]" 5
59 1 49 TYR QE 1 50 SER HB3 6.000 . 8.500 7.158 4.269 8.510 0.010 20 0 "[ . 1 . 2 ]" 5
60 1 49 TYR QD 1 50 SER HB3 5.000 . 7.500 5.594 3.852 6.721 . 0 0 "[ . 1 . 2 ]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 125
_Distance_constraint_stats_list.Viol_count 189
_Distance_constraint_stats_list.Viol_total 208.769
_Distance_constraint_stats_list.Viol_max 0.209
_Distance_constraint_stats_list.Viol_rms 0.0175
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0526
_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 3 PRO 0.542 0.095 18 0 "[ . 1 . 2 ]"
1 4 PRO 0.699 0.209 16 0 "[ . 1 . 2 ]"
1 5 GLU 0.408 0.085 4 0 "[ . 1 . 2 ]"
1 6 ALA 1.195 0.209 16 0 "[ . 1 . 2 ]"
1 7 ASP 1.032 0.095 18 0 "[ . 1 . 2 ]"
1 8 PRO 0.316 0.085 4 0 "[ . 1 . 2 ]"
1 9 ARG 0.143 0.050 8 0 "[ . 1 . 2 ]"
1 10 LEU 1.190 0.125 2 0 "[ . 1 . 2 ]"
1 11 ILE 2.093 0.173 17 0 "[ . 1 . 2 ]"
1 12 GLU 0.103 0.050 8 0 "[ . 1 . 2 ]"
1 13 SER 0.118 0.053 6 0 "[ . 1 . 2 ]"
1 14 LEU 0.360 0.125 2 0 "[ . 1 . 2 ]"
1 15 SER 1.839 0.173 17 0 "[ . 1 . 2 ]"
1 16 GLN 0.077 0.053 6 0 "[ . 1 . 2 ]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 SER 0.832 0.205 11 0 "[ . 1 . 2 ]"
1 24 ASP 0.086 0.053 21 0 "[ . 1 . 2 ]"
1 25 GLU 1.197 0.205 11 0 "[ . 1 . 2 ]"
1 27 GLY 0.101 0.053 21 0 "[ . 1 . 2 ]"
1 28 TRP 0.334 0.075 15 0 "[ . 1 . 2 ]"
1 29 LEU 0.411 0.096 17 0 "[ . 1 . 2 ]"
1 30 THR 0.490 0.206 10 0 "[ . 1 . 2 ]"
1 31 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 LEU 0.790 0.206 10 0 "[ . 1 . 2 ]"
1 33 LEU 0.085 0.063 10 0 "[ . 1 . 2 ]"
1 34 GLN 0.469 0.103 15 0 "[ . 1 . 2 ]"
1 35 THR 0.246 0.127 11 0 "[ . 1 . 2 ]"
1 36 LYS 0.402 0.103 15 0 "[ . 1 . 2 ]"
1 37 ASN 0.171 0.127 11 0 "[ . 1 . 2 ]"
1 38 TYR 0.827 0.130 9 0 "[ . 1 . 2 ]"
1 39 ASP 0.958 0.138 11 0 "[ . 1 . 2 ]"
1 40 ILE 0.760 0.130 9 0 "[ . 1 . 2 ]"
1 41 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 ALA 1.283 0.138 11 0 "[ . 1 . 2 ]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 LEU 0.294 0.092 8 0 "[ . 1 . 2 ]"
1 45 ASP 0.014 0.014 5 0 "[ . 1 . 2 ]"
1 46 THR 0.017 0.015 9 0 "[ . 1 . 2 ]"
1 47 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 GLN 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 6 ALA H 1 10 LEU HG 4.000 . 6.500 6.411 5.714 6.600 0.100 3 0 "[ . 1 . 2 ]" 6
2 1 7 ASP H 1 11 ILE MG 5.000 . 7.500 7.169 5.592 7.579 0.079 17 0 "[ . 1 . 2 ]" 6
3 1 11 ILE MG 1 15 SER HA 2.800 . 5.300 5.388 5.317 5.473 0.173 17 0 "[ . 1 . 2 ]" 6
4 1 24 ASP HA 1 28 TRP HD1 6.000 . 8.500 4.026 2.739 5.709 . 0 0 "[ . 1 . 2 ]" 6
5 1 25 GLU H 1 29 LEU HB3 5.000 . 7.000 6.101 4.196 7.036 0.036 17 0 "[ . 1 . 2 ]" 6
6 1 25 GLU H 1 29 LEU MD1 4.000 . 6.500 5.691 4.657 6.550 0.050 7 0 "[ . 1 . 2 ]" 6
7 1 28 TRP HE3 1 32 LEU MD1 6.000 . 8.500 6.241 4.301 8.504 0.004 15 0 "[ . 1 . 2 ]" 6
8 1 28 TRP HE3 1 32 LEU HG 6.000 . 8.500 6.777 5.050 8.523 0.023 4 0 "[ . 1 . 2 ]" 6
9 1 29 LEU H 1 33 LEU MD2 5.000 . 7.500 6.231 4.663 7.563 0.063 10 0 "[ . 1 . 2 ]" 6
10 1 39 ASP H 1 43 ALA MB 5.000 . 7.500 5.661 4.349 6.511 . 0 0 "[ . 1 . 2 ]" 6
11 1 42 ALA H 1 46 THR MG 5.000 . 7.500 6.801 5.433 7.515 0.015 9 0 "[ . 1 . 2 ]" 6
12 1 3 PRO HD3 1 7 ASP HA 2.800 . 5.300 4.979 4.089 5.395 0.095 18 0 "[ . 1 . 2 ]" 6
13 1 3 PRO HD2 1 7 ASP HA 2.800 . 5.300 4.191 3.009 5.286 . 0 0 "[ . 1 . 2 ]" 6
14 1 3 PRO HD3 1 7 ASP H 4.000 . 6.500 5.843 3.793 6.482 . 0 0 "[ . 1 . 2 ]" 6
15 1 3 PRO HD2 1 7 ASP H 4.000 . 6.500 4.626 2.982 5.820 . 0 0 "[ . 1 . 2 ]" 6
16 1 6 ALA MB 1 10 LEU H 5.000 . 7.500 4.120 2.504 5.995 . 0 0 "[ . 1 . 2 ]" 6
17 1 9 ARG HB3 1 13 SER H 5.000 . 7.000 5.712 4.874 6.584 . 0 0 "[ . 1 . 2 ]" 6
18 1 9 ARG HG2 1 13 SER H 5.000 . 7.500 6.198 4.816 7.540 0.040 1 0 "[ . 1 . 2 ]" 6
19 1 10 LEU HA 1 14 LEU MD2 2.800 . 5.300 4.055 2.693 5.425 0.125 2 0 "[ . 1 . 2 ]" 6
20 1 10 LEU MD2 1 14 LEU H 2.800 . 5.300 4.579 3.679 5.377 0.077 18 0 "[ . 1 . 2 ]" 6
21 1 11 ILE MG 1 15 SER H 4.000 . 6.500 4.531 4.104 4.920 . 0 0 "[ . 1 . 2 ]" 6
22 1 14 LEU HG 1 18 LEU H 5.000 . 7.500 5.034 1.903 6.751 . 0 0 "[ . 1 . 2 ]" 6
23 1 18 LEU HB2 1 22 PHE H 5.000 . 7.000 5.361 4.347 6.611 . 0 0 "[ . 1 . 2 ]" 6
24 1 24 ASP H 1 28 TRP HD1 6.000 . 8.500 6.536 5.485 7.802 . 0 0 "[ . 1 . 2 ]" 6
25 1 24 ASP HA 1 28 TRP HE1 4.000 . 6.500 2.566 1.819 5.052 . 0 0 "[ . 1 . 2 ]" 6
26 1 24 ASP HB3 1 28 TRP HE1 5.000 . 7.500 4.817 2.774 7.194 . 0 0 "[ . 1 . 2 ]" 6
27 1 24 ASP HB2 1 28 TRP HE1 5.000 . 7.500 4.335 2.417 7.359 . 0 0 "[ . 1 . 2 ]" 6
28 1 24 ASP H 1 28 TRP HE1 5.000 . 7.500 4.730 3.900 6.425 . 0 0 "[ . 1 . 2 ]" 6
29 1 28 TRP HE3 1 32 LEU H 5.000 . 7.500 5.735 4.401 7.329 . 0 0 "[ . 1 . 2 ]" 6
30 1 29 LEU MD2 1 33 LEU HG 5.000 . 7.500 3.777 1.916 4.820 . 0 0 "[ . 1 . 2 ]" 6
31 1 29 LEU MD2 1 33 LEU H 5.000 . 7.500 2.674 1.847 3.932 . 0 0 "[ . 1 . 2 ]" 6
32 1 30 THR MG 1 34 GLN HE21 2.800 . 5.300 4.293 2.619 5.189 . 0 0 "[ . 1 . 2 ]" 6
33 1 30 THR MG 1 34 GLN HE22 2.800 . 5.300 4.113 2.032 5.231 . 0 0 "[ . 1 . 2 ]" 6
34 1 30 THR MG 1 34 GLN HG3 5.000 . 7.500 4.409 2.610 5.874 . 0 0 "[ . 1 . 2 ]" 6
35 1 30 THR MG 1 34 GLN HG2 5.000 . 7.500 3.640 1.839 5.280 . 0 0 "[ . 1 . 2 ]" 6
36 1 30 THR MG 1 34 GLN H 4.000 . 6.500 4.020 2.978 4.976 . 0 0 "[ . 1 . 2 ]" 6
37 1 34 GLN HB3 1 38 TYR H 5.000 . 7.000 5.663 4.423 7.067 0.067 17 0 "[ . 1 . 2 ]" 6
38 1 39 ASP HB3 1 43 ALA H 5.000 . 7.000 5.853 4.555 6.921 . 0 0 "[ . 1 . 2 ]" 6
39 1 39 ASP HB2 1 43 ALA H 5.000 . 7.000 5.625 4.767 6.560 . 0 0 "[ . 1 . 2 ]" 6
40 1 43 ALA HA 1 47 ILE MD 4.000 . 6.500 4.283 2.399 5.694 . 0 0 "[ . 1 . 2 ]" 6
41 1 44 LEU MD1 1 48 GLN HE21 4.000 . 6.500 3.323 1.842 5.512 . 0 0 "[ . 1 . 2 ]" 6
42 1 44 LEU MD2 1 48 GLN H 5.000 . 7.500 5.592 3.172 7.316 . 0 0 "[ . 1 . 2 ]" 6
43 1 5 GLU H 1 8 PRO HD3 5.000 . 7.500 6.019 3.187 7.517 0.017 6 0 "[ . 1 . 2 ]" 6
44 1 5 GLU H 1 8 PRO HD2 4.000 . 6.500 5.206 2.160 6.585 0.085 4 0 "[ . 1 . 2 ]" 6
45 1 7 ASP H 1 10 LEU HB2 4.000 . 6.000 4.772 3.309 5.774 . 0 0 "[ . 1 . 2 ]" 6
46 1 7 ASP H 1 10 LEU MD1 4.000 . 6.500 5.753 4.055 6.547 0.047 5 0 "[ . 1 . 2 ]" 6
47 1 25 GLU H 1 28 TRP HE1 4.000 . 6.500 3.296 1.934 4.814 . 0 0 "[ . 1 . 2 ]" 6
48 1 27 GLY H 1 30 THR MG 4.000 . 6.500 5.453 2.720 6.514 0.014 21 0 "[ . 1 . 2 ]" 6
49 1 29 LEU HA 1 32 LEU HB3 5.000 . 7.000 3.746 2.740 5.293 . 0 0 "[ . 1 . 2 ]" 6
50 1 29 LEU HA 1 32 LEU HB2 5.000 . 7.000 4.764 2.727 6.402 . 0 0 "[ . 1 . 2 ]" 6
51 1 30 THR H 1 33 LEU MD2 5.000 . 7.500 5.306 3.410 6.668 . 0 0 "[ . 1 . 2 ]" 6
52 1 32 LEU H 1 35 THR HB 5.000 . 7.500 6.723 5.475 7.562 0.062 19 0 "[ . 1 . 2 ]" 6
53 1 32 LEU H 1 35 THR MG 5.000 . 7.500 6.585 4.356 7.508 0.008 3 0 "[ . 1 . 2 ]" 6
54 1 33 LEU HA 1 36 LYS HD2 5.000 . 7.500 4.960 1.899 6.841 . 0 0 "[ . 1 . 2 ]" 6
55 1 39 ASP HB3 1 42 ALA MB 5.000 . 7.500 5.017 2.253 6.159 . 0 0 "[ . 1 . 2 ]" 6
56 1 39 ASP HB2 1 42 ALA MB 5.000 . 7.500 4.839 2.438 5.726 . 0 0 "[ . 1 . 2 ]" 6
57 1 39 ASP H 1 42 ALA MB 2.800 . 5.300 4.102 2.457 5.348 0.048 13 0 "[ . 1 . 2 ]" 6
58 1 41 GLY H 1 44 LEU HB2 5.000 . 7.000 4.991 4.298 6.346 . 0 0 "[ . 1 . 2 ]" 6
59 1 41 GLY H 1 44 LEU MD1 4.000 . 6.500 5.636 4.843 6.289 . 0 0 "[ . 1 . 2 ]" 6
60 1 42 ALA HA 1 45 ASP HB3 5.000 . 7.000 4.241 3.089 5.412 . 0 0 "[ . 1 . 2 ]" 6
61 1 42 ALA H 1 45 ASP HB3 5.000 . 7.000 6.150 4.747 7.014 0.014 5 0 "[ . 1 . 2 ]" 6
62 1 42 ALA H 1 45 ASP HB2 5.000 . 7.000 5.316 4.234 6.812 . 0 0 "[ . 1 . 2 ]" 6
63 1 43 ALA H 1 46 THR MG 5.000 . 7.500 5.412 3.987 6.484 . 0 0 "[ . 1 . 2 ]" 6
64 1 3 PRO HG2 1 6 ALA H 2.800 . 5.300 3.356 2.012 5.324 0.024 18 0 "[ . 1 . 2 ]" 6
65 1 7 ASP HB3 1 10 LEU H 4.000 . 6.000 5.615 5.000 6.090 0.090 13 0 "[ . 1 . 2 ]" 6
66 1 8 PRO HA 1 11 ILE MD 4.000 . 6.500 4.061 1.971 5.619 . 0 0 "[ . 1 . 2 ]" 6
67 1 8 PRO HB3 1 11 ILE H 5.000 . 7.000 5.998 5.469 7.003 0.003 6 0 "[ . 1 . 2 ]" 6
68 1 9 ARG HB3 1 12 GLU H 5.000 . 7.000 5.981 5.340 6.795 . 0 0 "[ . 1 . 2 ]" 6
69 1 9 ARG HG2 1 12 GLU H 5.000 . 7.500 6.618 5.730 7.550 0.050 8 0 "[ . 1 . 2 ]" 6
70 1 13 SER HA 1 16 GLN HE21 5.000 . 7.500 4.773 2.725 6.688 . 0 0 "[ . 1 . 2 ]" 6
71 1 13 SER HA 1 16 GLN HE22 4.000 . 6.500 5.394 3.383 6.553 0.053 6 0 "[ . 1 . 2 ]" 6
72 1 15 SER HA 1 18 LEU MD2 4.000 . 6.500 4.108 2.610 6.157 . 0 0 "[ . 1 . 2 ]" 6
73 1 16 GLN HG3 1 19 SER H 5.000 . 7.500 6.446 5.308 7.393 . 0 0 "[ . 1 . 2 ]" 6
74 1 24 ASP HB3 1 27 GLY H 5.000 . 7.000 5.851 4.596 7.053 0.053 21 0 "[ . 1 . 2 ]" 6
75 1 25 GLU HB3 1 28 TRP HD1 6.000 . 8.500 5.491 1.896 7.269 . 0 0 "[ . 1 . 2 ]" 6
76 1 25 GLU HG2 1 28 TRP HD1 6.000 . 8.500 6.496 3.057 7.946 . 0 0 "[ . 1 . 2 ]" 6
77 1 25 GLU H 1 28 TRP HD1 6.000 . 8.500 3.629 1.944 5.180 . 0 0 "[ . 1 . 2 ]" 6
78 1 25 GLU HB3 1 28 TRP HE1 4.000 . 6.500 5.647 3.637 6.575 0.075 15 0 "[ . 1 . 2 ]" 6
79 1 25 GLU HG2 1 28 TRP HE1 5.000 . 7.500 6.610 4.761 7.520 0.020 3 0 "[ . 1 . 2 ]" 6
80 1 25 GLU HB3 1 28 TRP HZ2 6.000 . 8.500 7.921 6.420 8.553 0.053 8 0 "[ . 1 . 2 ]" 6
81 1 29 LEU MD2 1 32 LEU HB3 5.000 . 7.500 3.134 1.799 5.887 0.001 1 0 "[ . 1 . 2 ]" 6
82 1 29 LEU HB2 1 32 LEU H 4.000 . 6.000 5.858 5.579 6.096 0.096 17 0 "[ . 1 . 2 ]" 6
83 1 29 LEU MD2 1 32 LEU H 4.000 . 6.500 3.675 2.725 5.149 . 0 0 "[ . 1 . 2 ]" 6
84 1 32 LEU MD1 1 35 THR HB 4.000 . 6.500 4.828 2.567 6.081 . 0 0 "[ . 1 . 2 ]" 6
85 1 32 LEU MD2 1 35 THR H 5.000 . 7.500 4.872 3.353 6.591 . 0 0 "[ . 1 . 2 ]" 6
86 1 39 ASP HB3 1 42 ALA H 4.000 . 6.000 5.110 2.725 6.138 0.138 11 0 "[ . 1 . 2 ]" 6
87 1 39 ASP HB2 1 42 ALA H 4.000 . 6.000 5.084 3.326 6.096 0.096 18 0 "[ . 1 . 2 ]" 6
88 1 40 ILE HA 1 43 ALA MB 4.000 . 6.500 2.655 1.809 3.810 . 0 0 "[ . 1 . 2 ]" 6
89 1 40 ILE HB 1 43 ALA H 5.000 . 7.500 5.181 4.041 6.198 . 0 0 "[ . 1 . 2 ]" 6
90 1 40 ILE MG 1 43 ALA H 4.000 . 6.500 4.645 3.710 5.388 . 0 0 "[ . 1 . 2 ]" 6
91 1 42 ALA MB 1 45 ASP H 5.000 . 7.500 4.956 4.410 5.355 . 0 0 "[ . 1 . 2 ]" 6
92 1 43 ALA MB 1 46 THR H 5.000 . 7.500 4.559 4.231 4.932 . 0 0 "[ . 1 . 2 ]" 6
93 1 45 ASP HB2 1 48 GLN H 5.000 . 7.000 6.134 5.407 6.958 . 0 0 "[ . 1 . 2 ]" 6
94 1 18 LEU H 1 20 MET HB3 5.000 . 7.000 6.228 4.861 6.976 . 0 0 "[ . 1 . 2 ]" 6
95 1 28 TRP HE3 1 30 THR HB 6.000 . 8.500 7.601 4.777 8.528 0.028 12 0 "[ . 1 . 2 ]" 6
96 1 28 TRP HE3 1 30 THR H 6.000 . 8.500 5.509 3.226 6.648 . 0 0 "[ . 1 . 2 ]" 6
97 1 29 LEU H 1 31 ARG HB3 5.000 . 7.000 6.273 5.165 7.000 . 0 0 "[ . 1 . 2 ]" 6
98 1 30 THR H 1 32 LEU HB3 5.000 . 7.000 5.994 5.053 7.206 0.206 10 0 "[ . 1 . 2 ]" 6
99 1 31 ARG H 1 33 LEU MD2 5.000 . 7.500 6.375 4.779 7.437 . 0 0 "[ . 1 . 2 ]" 6
100 1 34 GLN HE21 1 36 LYS HD3 4.000 . 6.500 6.363 5.691 6.603 0.103 15 0 "[ . 1 . 2 ]" 6
101 1 34 GLN HE21 1 36 LYS HD2 5.000 . 7.500 7.107 5.995 7.541 0.041 17 0 "[ . 1 . 2 ]" 6
102 1 35 THR H 1 37 ASN HD22 5.000 . 7.500 6.917 6.203 7.627 0.127 11 0 "[ . 1 . 2 ]" 6
103 1 38 TYR H 1 40 ILE MG 5.000 . 7.500 7.248 6.038 7.630 0.130 9 0 "[ . 1 . 2 ]" 6
104 1 40 ILE H 1 42 ALA MB 5.000 . 7.500 4.603 3.308 5.377 . 0 0 "[ . 1 . 2 ]" 6
105 1 42 ALA H 1 44 LEU HB3 5.000 . 7.000 5.643 4.537 6.950 . 0 0 "[ . 1 . 2 ]" 6
106 1 42 ALA H 1 44 LEU MD1 4.000 . 6.500 6.243 5.519 6.592 0.092 8 0 "[ . 1 . 2 ]" 6
107 1 3 PRO HG2 1 5 GLU H 2.800 . 5.300 4.115 2.889 5.339 0.039 1 0 "[ . 1 . 2 ]" 6
108 1 4 PRO HB2 1 6 ALA H 2.800 . 4.800 4.533 3.553 5.009 0.209 16 0 "[ . 1 . 2 ]" 6
109 1 11 ILE MG 1 13 SER H 4.000 . 6.500 4.981 4.422 5.688 . 0 0 "[ . 1 . 2 ]" 6
110 1 16 GLN HG3 1 18 LEU H 5.000 . 7.500 5.469 3.533 7.420 . 0 0 "[ . 1 . 2 ]" 6
111 1 16 GLN HG2 1 18 LEU H 5.000 . 7.500 5.551 4.190 7.125 . 0 0 "[ . 1 . 2 ]" 6
112 1 18 LEU MD1 1 20 MET H 5.000 . 7.500 4.540 3.666 5.926 . 0 0 "[ . 1 . 2 ]" 6
113 1 19 SER HB3 1 21 GLY H 5.000 . 7.000 5.375 4.921 6.071 . 0 0 "[ . 1 . 2 ]" 6
114 1 20 MET HG3 1 22 PHE H 5.000 . 7.500 5.572 2.379 6.839 . 0 0 "[ . 1 . 2 ]" 6
115 1 23 SER HB3 1 25 GLU H 4.000 . 6.000 5.656 4.451 6.086 0.086 16 0 "[ . 1 . 2 ]" 6
116 1 23 SER HB2 1 25 GLU H 4.000 . 6.000 5.504 4.472 6.205 0.205 11 0 "[ . 1 . 2 ]" 6
117 1 28 TRP HB3 1 30 THR H 5.000 . 7.000 5.816 5.351 6.323 . 0 0 "[ . 1 . 2 ]" 6
118 1 33 LEU MD1 1 35 THR H 5.000 . 7.500 4.760 3.838 6.372 . 0 0 "[ . 1 . 2 ]" 6
119 1 35 THR HB 1 37 ASN HD21 5.000 . 7.500 6.889 4.723 7.512 0.012 18 0 "[ . 1 . 2 ]" 6
120 1 35 THR MG 1 37 ASN H 5.000 . 7.500 4.956 4.135 5.535 . 0 0 "[ . 1 . 2 ]" 6
121 1 39 ASP HB3 1 41 GLY H 5.000 . 7.000 4.342 2.110 6.044 . 0 0 "[ . 1 . 2 ]" 6
122 1 39 ASP HB2 1 41 GLY H 5.000 . 7.000 4.529 2.564 6.288 . 0 0 "[ . 1 . 2 ]" 6
123 1 40 ILE HB 1 42 ALA H 5.000 . 7.500 5.015 4.295 5.737 . 0 0 "[ . 1 . 2 ]" 6
124 1 40 ILE MD 1 42 ALA H 4.000 . 6.500 5.738 5.203 6.170 . 0 0 "[ . 1 . 2 ]" 6
125 1 43 ALA MB 1 45 ASP H 5.000 . 7.500 4.268 3.953 4.931 . 0 0 "[ . 1 . 2 ]" 6
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