NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
427077 |
2hiu   |
1344 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2hiu
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 80
_Distance_constraint_stats_list.Viol_count 209
_Distance_constraint_stats_list.Viol_total 309.087
_Distance_constraint_stats_list.Viol_max 0.809
_Distance_constraint_stats_list.Viol_rms 0.0920
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0386
_Distance_constraint_stats_list.Viol_average_violations_only 0.1479
_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 2 ILE 2.310 0.276 7 0 "[ . 1]"
1 3 VAL 0.620 0.125 5 0 "[ . 1]"
1 4 GLU 0.000 0.000 . 0 "[ . 1]"
1 5 GLN 0.000 0.000 . 0 "[ . 1]"
1 6 CYS 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 1.122 0.146 6 0 "[ . 1]"
1 8 THR 1.122 0.146 6 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 ILE 0.000 0.000 . 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 12 SER 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 1.038 0.153 4 0 "[ . 1]"
1 14 TYR 0.833 0.153 4 0 "[ . 1]"
1 15 GLN 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.613 0.070 2 0 "[ . 1]"
1 17 GLU 1.102 0.466 4 0 "[ . 1]"
1 18 ASN 0.694 0.466 4 0 "[ . 1]"
1 19 TYR 1.689 0.276 7 0 "[ . 1]"
1 20 CYS 0.000 0.000 . 0 "[ . 1]"
2 1 PHE 0.809 0.809 2 1 "[ + . 1]"
2 2 VAL 0.892 0.809 2 1 "[ + . 1]"
2 3 ASN 0.083 0.039 2 0 "[ . 1]"
2 4 GLN 0.000 0.000 . 0 "[ . 1]"
2 5 HIS 0.000 0.000 . 0 "[ . 1]"
2 6 LEU 8.704 0.439 1 0 "[ . 1]"
2 7 CYS 3.224 0.375 7 0 "[ . 1]"
2 9 SER 2.654 0.289 1 0 "[ . 1]"
2 10 HIS 0.000 0.000 . 0 "[ . 1]"
2 11 LEU 0.000 0.000 . 0 "[ . 1]"
2 12 VAL 6.056 0.289 1 0 "[ . 1]"
2 13 GLU 1.572 0.123 10 0 "[ . 1]"
2 14 ALA 6.324 0.439 1 0 "[ . 1]"
2 15 LEU 4.577 0.213 10 0 "[ . 1]"
2 16 TYR 6.467 0.558 4 1 "[ +. 1]"
2 17 LEU 5.417 0.558 4 1 "[ +. 1]"
2 18 VAL 0.918 0.088 7 0 "[ . 1]"
2 19 CYS 0.000 0.000 . 0 "[ . 1]"
2 20 GLY 0.698 0.156 9 0 "[ . 1]"
2 21 GLU 1.120 0.156 9 0 "[ . 1]"
2 22 ARG 0.613 0.102 7 0 "[ . 1]"
2 23 GLY 0.335 0.079 2 0 "[ . 1]"
2 24 PHE 0.209 0.063 10 0 "[ . 1]"
2 25 PHE 0.000 0.000 . 0 "[ . 1]"
2 26 TYR 0.000 0.000 . 0 "[ . 1]"
2 27 THR 0.000 0.000 . 0 "[ . 1]"
2 28 PRO 0.000 0.000 . 0 "[ . 1]"
2 29 LYS 0.000 0.000 . 0 "[ . 1]"
2 30 THR 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 2 ILE HA 1 3 VAL H 3.400 . 3.400 3.268 2.605 3.525 0.125 5 0 "[ . 1]" 1
2 1 9 SER HA 1 10 ILE H 3.400 . 3.400 2.714 2.638 2.886 . 0 0 "[ . 1]" 1
3 1 10 ILE HA 1 11 CYS H 3.400 . 3.400 2.230 2.192 2.280 . 0 0 "[ . 1]" 1
4 1 12 SER HA 1 13 LEU H 2.700 . 2.700 2.545 2.480 2.616 . 0 0 "[ . 1]" 1
5 1 13 LEU HA 1 14 TYR H 3.400 . 3.400 3.483 3.402 3.553 0.153 4 0 "[ . 1]" 1
6 1 16 LEU HA 1 17 GLU H 3.400 . 3.400 3.441 3.422 3.464 0.064 4 0 "[ . 1]" 1
7 1 3 VAL H 1 4 GLU H 3.400 . 3.400 2.402 2.081 2.714 . 0 0 "[ . 1]" 1
8 1 4 GLU H 1 5 GLN H 3.400 . 3.400 2.244 2.089 2.410 . 0 0 "[ . 1]" 1
9 1 5 GLN H 1 6 CYS H 3.400 . 3.400 2.521 2.257 2.993 . 0 0 "[ . 1]" 1
10 1 6 CYS H 1 7 CYS H 3.400 . 3.400 2.529 2.321 2.852 . 0 0 "[ . 1]" 1
11 1 7 CYS H 1 8 THR H 3.400 . 3.400 2.464 2.355 2.682 . 0 0 "[ . 1]" 1
12 1 8 THR H 1 9 SER H 3.400 . 3.400 2.881 2.804 2.975 . 0 0 "[ . 1]" 1
13 1 13 LEU H 1 14 TYR H 3.400 . 3.400 2.567 2.447 2.745 . 0 0 "[ . 1]" 1
14 1 14 TYR H 1 15 GLN H 3.400 . 3.400 2.283 2.073 2.663 . 0 0 "[ . 1]" 1
15 1 15 GLN H 1 16 LEU H 3.400 . 3.400 2.435 2.281 2.537 . 0 0 "[ . 1]" 1
16 1 16 LEU H 1 17 GLU H 3.400 . 3.400 2.372 2.340 2.393 . 0 0 "[ . 1]" 1
17 1 17 GLU H 1 18 ASN H 3.400 . 3.400 2.704 2.604 2.847 . 0 0 "[ . 1]" 1
18 1 18 ASN H 1 19 TYR H 3.400 . 3.400 3.140 2.724 3.390 . 0 0 "[ . 1]" 1
19 1 19 TYR H 1 20 CYS H 3.400 . 3.400 1.854 1.768 2.079 . 0 0 "[ . 1]" 1
20 1 7 CYS HB2 1 8 THR H 3.400 . 3.400 3.512 3.489 3.546 0.146 6 0 "[ . 1]" 1
21 1 12 SER HB2 1 13 LEU H 2.700 . 2.700 2.120 2.001 2.233 . 0 0 "[ . 1]" 1
22 1 14 TYR HB3 1 15 GLN H 3.400 . 3.400 2.819 2.601 2.968 . 0 0 "[ . 1]" 1
23 1 17 GLU HB3 1 18 ASN H 3.400 . 3.400 2.935 2.407 3.866 0.466 4 0 "[ . 1]" 1
24 1 12 SER H 1 15 GLN HB2 2.700 . 2.700 1.940 1.844 2.098 . 0 0 "[ . 1]" 1
25 1 13 LEU HA 1 16 LEU H 3.400 . 3.400 3.407 3.339 3.470 0.070 2 0 "[ . 1]" 1
26 1 14 TYR HA 1 17 GLU HB2 3.400 . 3.400 1.905 1.804 2.159 . 0 0 "[ . 1]" 1
27 1 2 ILE HB 1 19 TYR QD 3.400 . 3.400 3.568 3.395 3.676 0.276 7 0 "[ . 1]" 1
28 1 2 ILE HB 1 19 TYR QE 3.400 . 3.400 2.673 2.545 2.747 . 0 0 "[ . 1]" 1
29 1 2 ILE CG2 1 19 TYR QE 4.000 . 4.000 3.542 2.881 4.001 0.001 8 0 "[ . 1]" 1
30 1 16 LEU HA 1 19 TYR QD 2.700 . 2.700 2.135 1.820 2.585 . 0 0 "[ . 1]" 1
31 1 16 LEU HA 1 19 TYR QE 3.400 . 3.400 2.798 2.429 3.371 . 0 0 "[ . 1]" 1
32 2 1 PHE HA 2 2 VAL H 3.400 . 3.400 2.282 2.209 2.401 . 0 0 "[ . 1]" 1
33 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.422 2.223 2.739 0.039 2 0 "[ . 1]" 1
34 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.415 2.272 2.685 . 0 0 "[ . 1]" 1
35 2 4 GLN HA 2 5 HIS H 3.400 . 3.400 2.784 2.709 2.878 . 0 0 "[ . 1]" 1
36 2 5 HIS HA 2 6 LEU H 3.400 . 3.400 2.245 2.208 2.297 . 0 0 "[ . 1]" 1
37 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 3.022 2.979 3.075 0.375 7 0 "[ . 1]" 1
38 2 13 GLU HA 2 14 ALA H 3.400 . 3.400 3.459 3.438 3.486 0.086 10 0 "[ . 1]" 1
39 2 14 ALA HA 2 15 LEU H 3.400 . 3.400 3.426 3.412 3.434 0.034 7 0 "[ . 1]" 1
40 2 15 LEU HA 2 18 VAL H 3.400 . 3.400 3.435 3.372 3.487 0.087 6 0 "[ . 1]" 1
41 2 15 LEU HA 2 18 VAL HB 3.400 . 3.400 3.451 3.420 3.488 0.088 7 0 "[ . 1]" 1
42 2 14 ALA HA 2 17 LEU QB 2.700 . 2.700 2.639 2.565 2.670 . 0 0 "[ . 1]" 1
43 2 20 GLY HA2 2 21 GLU H 3.400 . 3.400 3.046 2.257 3.556 0.156 9 0 "[ . 1]" 1
44 2 20 GLY HA3 2 21 GLU H 3.400 . 3.400 2.553 2.301 3.020 . 0 0 "[ . 1]" 1
45 2 21 GLU HA 2 22 ARG H 3.400 . 3.400 3.239 2.731 3.502 0.102 7 0 "[ . 1]" 1
46 2 22 ARG HA 2 23 GLY H 3.400 . 3.400 3.358 3.194 3.479 0.079 2 0 "[ . 1]" 1
47 2 23 GLY HA2 2 24 PHE H 2.700 . 2.700 2.564 2.445 2.727 0.027 3 0 "[ . 1]" 1
48 2 23 GLY HA3 2 24 PHE H 2.700 . 2.700 2.666 2.527 2.763 0.063 10 0 "[ . 1]" 1
49 2 26 TYR HA 2 27 THR H 2.700 . 2.700 2.262 2.208 2.319 . 0 0 "[ . 1]" 1
50 2 28 PRO HA 2 29 LYS H 3.400 . 3.400 2.591 2.302 3.360 . 0 0 "[ . 1]" 1
51 2 29 LYS HA 2 30 THR H 3.400 . 3.400 2.399 2.188 2.957 . 0 0 "[ . 1]" 1
52 2 15 LEU CD2 2 26 TYR QD 4.000 . 4.000 2.840 2.391 3.509 . 0 0 "[ . 1]" 1
53 2 2 VAL HB 2 3 ASN H 3.400 . 3.400 2.767 1.951 3.415 0.015 1 0 "[ . 1]" 1
54 2 24 PHE HB2 2 25 PHE H 3.400 . 3.400 1.986 1.845 2.369 . 0 0 "[ . 1]" 1
55 2 9 SER H 2 10 HIS H 3.400 . 3.400 2.796 2.738 2.834 . 0 0 "[ . 1]" 1
56 2 10 HIS H 2 11 LEU H 3.400 . 3.400 2.280 2.239 2.347 . 0 0 "[ . 1]" 1
57 2 12 VAL H 2 13 GLU H 3.400 . 3.400 2.749 2.681 2.819 . 0 0 "[ . 1]" 1
58 2 13 GLU H 2 14 ALA H 3.400 . 3.400 2.312 2.243 2.349 . 0 0 "[ . 1]" 1
59 2 14 ALA H 2 15 LEU H 3.400 . 3.400 2.003 1.964 2.081 . 0 0 "[ . 1]" 1
60 2 15 LEU H 2 16 TYR H 3.400 . 3.400 2.191 2.142 2.231 . 0 0 "[ . 1]" 1
61 2 16 TYR H 2 17 LEU H 3.400 . 3.400 2.304 2.255 2.345 . 0 0 "[ . 1]" 1
62 2 17 LEU H 2 18 VAL H 3.400 . 3.400 2.487 2.397 2.541 . 0 0 "[ . 1]" 1
63 2 18 VAL H 2 19 CYS H 3.400 . 3.400 2.404 2.291 2.488 . 0 0 "[ . 1]" 1
64 2 21 GLU H 2 22 ARG H 3.400 . 3.400 2.907 2.678 3.438 0.038 9 0 "[ . 1]" 1
65 2 22 ARG H 2 23 GLY H 3.400 . 3.400 2.019 1.648 2.444 . 0 0 "[ . 1]" 1
66 2 16 TYR QD 2 17 LEU H 3.400 3.000 3.400 2.728 2.442 2.951 0.558 4 1 "[ +. 1]" 1
67 2 9 SER HA 2 12 VAL H 3.400 . 3.400 3.665 3.647 3.689 0.289 1 0 "[ . 1]" 1
68 2 12 VAL HA 2 15 LEU H 3.400 . 3.400 3.600 3.580 3.613 0.213 10 0 "[ . 1]" 1
69 2 13 GLU HA 2 16 TYR H 3.400 . 3.400 3.499 3.471 3.523 0.123 10 0 "[ . 1]" 1
70 2 1 PHE HD1 2 2 VAL H 3.400 . 3.400 2.536 1.911 4.209 0.809 2 1 "[ + . 1]" 1
71 2 6 LEU CD1 2 14 ALA CB 3.300 . 3.300 3.688 3.631 3.739 0.439 1 0 "[ . 1]" 1
72 2 6 LEU CD2 2 14 ALA CB 3.300 . 3.300 3.456 3.268 3.574 0.274 10 0 "[ . 1]" 1
73 2 6 LEU HB2 2 11 LEU HA 3.400 . 3.400 3.153 2.974 3.328 . 0 0 "[ . 1]" 1
74 2 12 VAL HA 2 15 LEU HG 3.400 . 3.400 3.541 3.514 3.574 0.174 2 0 "[ . 1]" 1
75 2 16 TYR QD 2 17 LEU HA 3.400 . 3.400 3.670 3.466 3.738 0.338 3 0 "[ . 1]" 1
76 2 16 TYR HA 2 24 PHE HE2 2.700 . 2.700 2.599 2.315 2.728 0.028 8 0 "[ . 1]" 1
77 1 6 CYS HB3 2 6 LEU HB2 3.400 . 3.400 1.909 1.858 1.987 . 0 0 "[ . 1]" 1
78 1 6 CYS HB2 2 11 LEU CD2 3.700 . 3.700 3.073 2.882 3.261 . 0 0 "[ . 1]" 1
79 1 7 CYS HA 2 5 HIS HB3 3.400 . 3.400 2.857 2.433 3.133 . 0 0 "[ . 1]" 1
80 1 9 SER HA 2 5 HIS HE1 3.400 . 3.400 3.006 2.370 3.201 . 0 0 "[ . 1]" 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 47
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 21.044
_Distance_constraint_stats_list.Viol_max 0.157
_Distance_constraint_stats_list.Viol_rms 0.0198
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0701
_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 1 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 ILE 0.000 0.000 . 0 "[ . 1]"
1 3 VAL 0.000 0.000 . 0 "[ . 1]"
1 4 GLU 0.000 0.000 . 0 "[ . 1]"
1 5 GLN 0.000 0.000 . 0 "[ . 1]"
1 6 CYS 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 0.000 0.000 . 0 "[ . 1]"
1 8 THR 0.990 0.157 9 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 ILE 0.990 0.157 9 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 12 SER 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.000 0.000 . 0 "[ . 1]"
1 14 TYR 0.000 0.000 . 0 "[ . 1]"
1 15 GLN 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.000 0.000 . 0 "[ . 1]"
1 17 GLU 0.000 0.000 . 0 "[ . 1]"
1 18 ASN 0.000 0.000 . 0 "[ . 1]"
1 19 TYR 0.000 0.000 . 0 "[ . 1]"
1 20 CYS 0.000 0.000 . 0 "[ . 1]"
1 21 ASN 0.000 0.000 . 0 "[ . 1]"
2 1 PHE 0.052 0.035 6 0 "[ . 1]"
2 2 VAL 0.075 0.075 2 0 "[ . 1]"
2 3 ASN 0.520 0.104 3 0 "[ . 1]"
2 4 GLN 0.075 0.075 2 0 "[ . 1]"
2 5 HIS 0.469 0.104 3 0 "[ . 1]"
2 6 LEU 0.000 0.000 . 0 "[ . 1]"
2 7 CYS 0.000 0.000 . 0 "[ . 1]"
2 8 GLY 0.000 0.000 . 0 "[ . 1]"
2 9 SER 0.000 0.000 . 0 "[ . 1]"
2 10 HIS 0.000 0.000 . 0 "[ . 1]"
2 11 LEU 0.000 0.000 . 0 "[ . 1]"
2 12 VAL 0.000 0.000 . 0 "[ . 1]"
2 13 GLU 0.000 0.000 . 0 "[ . 1]"
2 14 ALA 0.000 0.000 . 0 "[ . 1]"
2 15 LEU 0.000 0.000 . 0 "[ . 1]"
2 16 TYR 0.000 0.000 . 0 "[ . 1]"
2 17 LEU 0.000 0.000 . 0 "[ . 1]"
2 18 VAL 0.000 0.000 . 0 "[ . 1]"
2 19 CYS 0.000 0.000 . 0 "[ . 1]"
2 20 GLY 0.000 0.000 . 0 "[ . 1]"
2 21 GLU 0.000 0.000 . 0 "[ . 1]"
2 22 ARG 0.000 0.000 . 0 "[ . 1]"
2 23 GLY 0.485 0.101 7 0 "[ . 1]"
2 24 PHE 0.000 0.000 . 0 "[ . 1]"
2 25 PHE 0.485 0.101 7 0 "[ . 1]"
2 26 TYR 0.034 0.034 8 0 "[ . 1]"
2 27 THR 0.000 0.000 . 0 "[ . 1]"
2 28 PRO 0.034 0.034 8 0 "[ . 1]"
2 29 LYS 0.000 0.000 . 0 "[ . 1]"
2 30 THR 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 1 GLY CA 1 3 VAL CA 7.200 4.700 7.200 5.289 5.103 5.759 . 0 0 "[ . 1]" 2
2 1 2 ILE CA 1 4 GLU CA 7.200 4.700 7.200 5.531 5.320 5.860 . 0 0 "[ . 1]" 2
3 1 3 VAL CA 1 5 GLN CA 7.200 4.700 7.200 5.791 5.516 5.931 . 0 0 "[ . 1]" 2
4 1 4 GLU CA 1 6 CYS CA 7.200 4.700 7.200 6.044 5.793 6.363 . 0 0 "[ . 1]" 2
5 1 5 GLN CA 1 7 CYS CA 7.200 4.700 7.200 5.810 5.482 6.184 . 0 0 "[ . 1]" 2
6 1 6 CYS CA 1 8 THR CA 7.200 4.700 7.200 5.742 5.341 5.895 . 0 0 "[ . 1]" 2
7 1 7 CYS CA 1 9 SER CA 7.200 4.700 7.200 5.468 5.364 5.602 . 0 0 "[ . 1]" 2
8 1 8 THR CA 1 10 ILE CA 7.200 4.700 7.200 7.299 7.236 7.357 0.157 9 0 "[ . 1]" 2
9 1 9 SER CA 1 11 CYS CA 7.200 4.700 7.200 6.505 6.295 6.709 . 0 0 "[ . 1]" 2
10 1 10 ILE CA 1 12 SER CA 7.200 4.700 7.200 6.778 6.702 6.885 . 0 0 "[ . 1]" 2
11 1 11 CYS CA 1 13 LEU CA 7.200 4.700 7.200 7.090 6.990 7.195 . 0 0 "[ . 1]" 2
12 1 12 SER CA 1 14 TYR CA 7.200 4.700 7.200 5.424 5.349 5.513 . 0 0 "[ . 1]" 2
13 1 13 LEU CA 1 15 GLN CA 7.200 4.700 7.200 5.421 5.339 5.484 . 0 0 "[ . 1]" 2
14 1 14 TYR CA 1 16 LEU CA 7.200 4.700 7.200 5.377 5.241 5.504 . 0 0 "[ . 1]" 2
15 1 15 GLN CA 1 17 GLU CA 7.200 4.700 7.200 5.208 5.152 5.349 . 0 0 "[ . 1]" 2
16 1 16 LEU CA 1 18 ASN CA 7.200 4.700 7.200 5.273 5.175 5.337 . 0 0 "[ . 1]" 2
17 1 17 GLU CA 1 19 TYR CA 7.200 4.700 7.200 5.330 5.261 5.384 . 0 0 "[ . 1]" 2
18 1 18 ASN CA 1 20 CYS CA 7.200 4.700 7.200 6.124 5.872 6.219 . 0 0 "[ . 1]" 2
19 1 19 TYR CA 1 21 ASN CA 7.200 4.700 7.200 6.508 5.848 6.928 . 0 0 "[ . 1]" 2
20 2 1 PHE CA 2 3 ASN CA 7.200 4.700 7.200 7.122 7.028 7.235 0.035 6 0 "[ . 1]" 2
21 2 2 VAL CA 2 4 GLN CA 7.200 4.700 7.200 6.153 5.597 7.275 0.075 2 0 "[ . 1]" 2
22 2 3 ASN CA 2 5 HIS CA 7.200 4.700 7.200 7.231 7.108 7.304 0.104 3 0 "[ . 1]" 2
23 2 4 GLN CA 2 6 LEU CA 7.200 4.700 7.200 6.465 6.421 6.514 . 0 0 "[ . 1]" 2
24 2 5 HIS CA 2 7 CYS CA 7.200 4.700 7.200 6.062 5.996 6.177 . 0 0 "[ . 1]" 2
25 2 6 LEU CA 2 8 GLY CA 7.200 4.700 7.200 6.172 6.109 6.235 . 0 0 "[ . 1]" 2
26 2 7 CYS CA 2 9 SER CA 7.200 4.700 7.200 5.653 5.619 5.703 . 0 0 "[ . 1]" 2
27 2 8 GLY CA 2 10 HIS CA 7.200 4.700 7.200 5.315 5.228 5.386 . 0 0 "[ . 1]" 2
28 2 9 SER CA 2 11 LEU CA 7.200 4.700 7.200 5.400 5.359 5.447 . 0 0 "[ . 1]" 2
29 2 10 HIS CA 2 12 VAL CA 7.200 4.700 7.200 5.545 5.480 5.594 . 0 0 "[ . 1]" 2
30 2 11 LEU CA 2 13 GLU CA 7.200 4.700 7.200 5.046 4.955 5.116 . 0 0 "[ . 1]" 2
31 2 12 VAL CA 2 14 ALA CA 7.200 4.700 7.200 5.620 5.596 5.653 . 0 0 "[ . 1]" 2
32 2 13 GLU CA 2 15 LEU CA 7.200 4.700 7.200 5.548 5.512 5.590 . 0 0 "[ . 1]" 2
33 2 14 ALA CA 2 16 TYR CA 7.200 4.700 7.200 5.472 5.435 5.515 . 0 0 "[ . 1]" 2
34 2 15 LEU CA 2 17 LEU CA 7.200 4.700 7.200 5.528 5.441 5.582 . 0 0 "[ . 1]" 2
35 2 16 TYR CA 2 18 VAL CA 7.200 4.700 7.200 5.296 5.150 5.533 . 0 0 "[ . 1]" 2
36 2 17 LEU CA 2 19 CYS CA 7.200 4.700 7.200 5.634 5.449 5.740 . 0 0 "[ . 1]" 2
37 2 18 VAL CA 2 20 GLY CA 7.200 4.700 7.200 6.397 6.253 6.593 . 0 0 "[ . 1]" 2
38 2 19 CYS CA 2 21 GLU CA 7.200 4.700 7.200 6.357 5.539 6.925 . 0 0 "[ . 1]" 2
39 2 20 GLY CA 2 22 ARG CA 7.200 4.700 7.200 5.185 4.995 5.421 . 0 0 "[ . 1]" 2
40 2 21 GLU CA 2 23 GLY CA 7.200 4.700 7.200 5.890 5.404 6.186 . 0 0 "[ . 1]" 2
41 2 22 ARG CA 2 24 PHE CA 7.200 4.700 7.200 6.589 6.422 6.712 . 0 0 "[ . 1]" 2
42 2 23 GLY CA 2 25 PHE CA 7.200 4.700 7.200 7.248 7.195 7.301 0.101 7 0 "[ . 1]" 2
43 2 24 PHE CA 2 26 TYR CA 7.200 4.700 7.200 6.314 5.544 6.637 . 0 0 "[ . 1]" 2
44 2 25 PHE CA 2 27 THR CA 7.200 4.700 7.200 6.656 5.835 6.972 . 0 0 "[ . 1]" 2
45 2 26 TYR CA 2 28 PRO CA 7.200 4.700 7.200 6.484 6.098 7.234 0.034 8 0 "[ . 1]" 2
46 2 27 THR CA 2 29 LYS CA 7.200 4.700 7.200 6.261 5.260 6.711 . 0 0 "[ . 1]" 2
47 2 28 PRO CA 2 30 THR CA 7.200 4.700 7.200 6.237 5.206 6.706 . 0 0 "[ . 1]" 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 310
_Distance_constraint_stats_list.Viol_count 603
_Distance_constraint_stats_list.Viol_total 824.303
_Distance_constraint_stats_list.Viol_max 1.261
_Distance_constraint_stats_list.Viol_rms 0.0820
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0266
_Distance_constraint_stats_list.Viol_average_violations_only 0.1367
_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 ILE 3.404 0.659 8 1 "[ . + 1]"
1 3 VAL 1.347 0.176 3 0 "[ . 1]"
1 4 GLU 0.620 0.074 3 0 "[ . 1]"
1 5 GLN 2.770 0.252 7 0 "[ . 1]"
1 6 CYS 6.994 0.639 3 1 "[ + . 1]"
1 7 CYS 5.020 0.639 3 1 "[ + . 1]"
1 8 THR 1.128 0.163 1 0 "[ . 1]"
1 9 SER 3.128 0.394 8 0 "[ . 1]"
1 10 ILE 1.123 0.084 4 0 "[ . 1]"
1 11 CYS 4.793 0.277 7 0 "[ . 1]"
1 12 SER 0.130 0.051 7 0 "[ . 1]"
1 13 LEU 1.124 0.133 2 0 "[ . 1]"
1 14 TYR 5.534 1.261 4 3 "[- +. *1]"
1 15 GLN 0.668 0.089 10 0 "[ . 1]"
1 16 LEU 1.865 0.201 2 0 "[ . 1]"
1 17 GLU 4.912 1.261 4 3 "[- +. *1]"
1 18 ASN 0.069 0.043 6 0 "[ . 1]"
1 19 TYR 2.555 0.659 8 1 "[ . + 1]"
1 20 CYS 1.754 0.415 9 0 "[ . 1]"
1 21 ASN 0.130 0.053 10 0 "[ . 1]"
2 1 PHE 0.206 0.133 2 0 "[ . 1]"
2 2 VAL 0.455 0.110 9 0 "[ . 1]"
2 3 ASN 0.444 0.110 9 0 "[ . 1]"
2 4 GLN 1.705 0.177 9 0 "[ . 1]"
2 5 HIS 5.119 0.394 8 0 "[ . 1]"
2 6 LEU 4.672 0.275 10 0 "[ . 1]"
2 7 CYS 5.329 0.331 9 0 "[ . 1]"
2 8 GLY 5.564 0.350 8 0 "[ . 1]"
2 9 SER 5.286 0.350 8 0 "[ . 1]"
2 10 HIS 7.292 0.292 7 0 "[ . 1]"
2 11 LEU 7.760 0.308 9 0 "[ . 1]"
2 12 VAL 14.120 0.690 7 4 "[ . +-**]"
2 13 GLU 2.210 0.129 4 0 "[ . 1]"
2 14 ALA 4.303 0.363 5 0 "[ . 1]"
2 15 LEU 7.176 0.887 1 1 "[+ . 1]"
2 16 TYR 2.312 0.129 4 0 "[ . 1]"
2 17 LEU 3.425 0.384 10 0 "[ . 1]"
2 18 VAL 4.021 0.384 10 0 "[ . 1]"
2 19 CYS 7.544 0.543 7 2 "[ - . + 1]"
2 20 GLY 5.848 0.543 7 2 "[ - . + 1]"
2 21 GLU 0.725 0.220 5 0 "[ . 1]"
2 22 ARG 0.479 0.133 10 0 "[ . 1]"
2 23 GLY 0.500 0.133 10 0 "[ . 1]"
2 24 PHE 5.125 0.690 7 4 "[ . +-**]"
2 25 PHE 1.619 0.365 2 0 "[ . 1]"
2 26 TYR 1.910 0.887 1 1 "[+ . 1]"
2 27 THR 3.508 0.450 2 0 "[ . 1]"
2 28 PRO 4.224 0.450 2 0 "[ . 1]"
2 29 LYS 2.418 0.183 1 0 "[ . 1]"
2 30 THR 0.493 0.147 5 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 3 VAL HA 1 4 GLU H 4.300 3.000 4.300 3.445 3.350 3.522 . 0 0 "[ . 1]" 3
2 1 4 GLU HA 1 5 GLN H 4.300 3.000 4.300 3.404 3.304 3.468 . 0 0 "[ . 1]" 3
3 1 5 GLN HA 1 6 CYS H 4.300 3.000 4.300 3.615 3.582 3.651 . 0 0 "[ . 1]" 3
4 1 8 THR HA 1 9 SER H 4.300 3.000 4.300 3.116 2.990 3.201 0.010 10 0 "[ . 1]" 3
5 1 14 TYR HA 1 15 GLN H 4.300 3.000 4.300 3.499 3.471 3.551 . 0 0 "[ . 1]" 3
6 1 15 GLN HA 1 16 LEU H 4.300 3.000 4.300 3.549 3.511 3.587 . 0 0 "[ . 1]" 3
7 1 17 GLU HA 1 18 ASN H 4.300 3.000 4.300 3.512 3.451 3.556 . 0 0 "[ . 1]" 3
8 1 18 ASN HA 1 19 TYR H 4.300 3.000 4.300 3.089 2.957 3.286 0.043 6 0 "[ . 1]" 3
9 1 19 TYR HA 1 20 CYS H 4.300 3.000 4.300 3.463 3.336 3.552 . 0 0 "[ . 1]" 3
10 1 2 ILE H 1 3 VAL H 4.300 3.000 4.300 3.015 2.923 3.518 0.077 6 0 "[ . 1]" 3
11 1 10 ILE H 1 11 CYS H 4.300 3.000 4.300 4.327 4.241 4.368 0.068 7 0 "[ . 1]" 3
12 1 4 GLU HB2 1 5 GLN H 5.100 3.000 5.100 3.863 3.265 4.396 . 0 0 "[ . 1]" 3
13 1 4 GLU HB3 1 5 GLN H 5.100 3.000 5.100 4.036 3.264 4.491 . 0 0 "[ . 1]" 3
14 1 5 GLN HB3 1 6 CYS H 5.100 3.000 5.100 2.798 2.748 2.834 0.252 7 0 "[ . 1]" 3
15 1 5 GLN HB2 1 6 CYS H 5.100 3.000 5.100 3.587 3.507 3.826 . 0 0 "[ . 1]" 3
16 1 6 CYS HB2 1 7 CYS H 4.300 3.000 4.300 3.113 2.361 3.334 0.639 3 1 "[ + . 1]" 3
17 1 8 THR HB 1 9 SER H 4.300 3.000 4.300 3.923 3.776 4.057 . 0 0 "[ . 1]" 3
18 1 9 SER HB2 1 10 ILE H 4.300 3.000 4.300 3.354 3.087 3.638 . 0 0 "[ . 1]" 3
19 1 9 SER HB3 1 10 ILE H 4.300 3.000 4.300 3.409 3.072 3.670 . 0 0 "[ . 1]" 3
20 1 10 ILE HB 1 11 CYS H 4.300 3.000 4.300 4.337 4.244 4.384 0.084 4 0 "[ . 1]" 3
21 1 11 CYS HB2 1 12 SER H 6.000 3.000 6.000 3.032 2.949 3.127 0.051 7 0 "[ . 1]" 3
22 1 11 CYS HB3 1 12 SER H 6.000 3.000 6.000 4.227 4.176 4.292 . 0 0 "[ . 1]" 3
23 1 13 LEU HB2 1 14 TYR H 4.300 3.000 4.300 3.766 2.913 4.204 0.087 9 0 "[ . 1]" 3
24 1 13 LEU HB3 1 14 TYR H 4.300 3.000 4.300 3.752 2.889 4.362 0.111 4 0 "[ . 1]" 3
25 1 15 GLN HB2 1 16 LEU H 5.100 3.000 5.100 3.042 2.960 3.238 0.040 2 0 "[ . 1]" 3
26 1 15 GLN HB3 1 16 LEU H 5.100 3.000 5.100 2.946 2.911 2.973 0.089 10 0 "[ . 1]" 3
27 1 16 LEU HB2 1 17 GLU H 5.100 3.000 5.100 3.619 3.245 3.869 . 0 0 "[ . 1]" 3
28 1 16 LEU HB3 1 17 GLU H 5.100 3.000 5.100 3.160 2.989 3.313 0.011 5 0 "[ . 1]" 3
29 1 18 ASN HB2 1 19 TYR H 5.100 3.000 5.100 4.058 3.739 4.247 . 0 0 "[ . 1]" 3
30 1 18 ASN HB3 1 19 TYR H 5.100 3.000 5.100 4.333 3.884 4.558 . 0 0 "[ . 1]" 3
31 1 19 TYR HB2 1 20 CYS H 5.100 3.000 5.100 3.185 2.940 3.463 0.060 6 0 "[ . 1]" 3
32 1 19 TYR HB3 1 20 CYS H 5.100 3.000 5.100 4.036 3.739 4.308 . 0 0 "[ . 1]" 3
33 1 2 ILE CG2 1 3 VAL H 6.000 3.000 6.000 3.508 2.888 4.604 0.112 5 0 "[ . 1]" 3
34 1 3 VAL CG1 1 4 GLU H 5.300 3.000 5.300 4.290 2.964 4.783 0.036 9 0 "[ . 1]" 3
35 1 4 GLU HG2 1 5 GLN H 4.300 3.000 4.300 4.115 2.992 4.344 0.044 3 0 "[ . 1]" 3
36 1 4 GLU HG3 1 5 GLN H 4.300 3.000 4.300 4.198 3.011 4.356 0.056 2 0 "[ . 1]" 3
37 1 10 ILE CG2 1 11 CYS H 5.300 3.000 5.300 3.827 3.584 4.064 . 0 0 "[ . 1]" 3
38 1 13 LEU HG 1 14 TYR H 4.300 3.000 4.300 3.766 2.901 4.355 0.099 7 0 "[ . 1]" 3
39 1 17 GLU QG 1 19 TYR H 6.000 3.000 6.000 5.058 4.732 5.255 . 0 0 "[ . 1]" 3
40 1 2 ILE HA 1 5 GLN H 4.300 3.000 4.300 3.410 3.161 3.760 . 0 0 "[ . 1]" 3
41 1 2 ILE HA 1 4 GLU H 4.300 3.000 4.300 3.737 3.300 4.173 . 0 0 "[ . 1]" 3
42 1 2 ILE HA 1 5 GLN HB2 4.300 3.000 4.300 3.396 2.977 4.279 0.023 3 0 "[ . 1]" 3
43 1 3 VAL H 1 5 GLN H 4.300 3.000 4.300 3.939 3.470 4.131 . 0 0 "[ . 1]" 3
44 1 3 VAL HA 1 5 GLN H 4.300 3.000 4.300 4.132 3.869 4.305 0.005 1 0 "[ . 1]" 3
45 1 4 GLU HA 1 7 CYS H 4.300 3.000 4.300 4.111 3.751 4.374 0.074 3 0 "[ . 1]" 3
46 1 5 GLN H 1 7 CYS H 4.300 3.000 4.300 3.711 3.385 4.303 0.003 3 0 "[ . 1]" 3
47 1 5 GLN HA 1 8 THR HB 4.300 3.000 4.300 4.263 3.992 4.357 0.057 4 0 "[ . 1]" 3
48 1 12 SER H 1 16 LEU H 4.300 3.000 4.300 4.107 3.907 4.306 0.006 9 0 "[ . 1]" 3
49 1 12 SER H 1 15 GLN H 4.300 3.000 4.300 3.394 3.304 3.483 . 0 0 "[ . 1]" 3
50 1 13 LEU H 1 15 GLN H 4.300 3.000 4.300 3.903 3.836 3.984 . 0 0 "[ . 1]" 3
51 1 13 LEU HB2 1 16 LEU H 6.000 3.000 6.000 5.535 5.441 5.696 . 0 0 "[ . 1]" 3
52 1 13 LEU HB3 1 16 LEU H 6.000 3.000 6.000 5.592 5.406 5.745 . 0 0 "[ . 1]" 3
53 1 13 LEU HA 1 16 LEU HB2 4.300 3.000 4.300 3.099 2.910 3.598 0.090 7 0 "[ . 1]" 3
54 1 13 LEU HA 1 16 LEU HB3 4.300 3.000 4.300 3.143 2.988 3.811 0.012 2 0 "[ . 1]" 3
55 1 14 TYR HA 1 17 GLU H 4.300 3.000 4.300 3.143 2.976 3.263 0.024 9 0 "[ . 1]" 3
56 1 14 TYR H 1 17 GLU H 4.300 3.000 4.300 4.336 4.198 4.405 0.105 5 0 "[ . 1]" 3
57 1 14 TYR HA 1 17 GLU QG 4.300 3.000 4.300 2.572 1.739 3.051 1.261 4 3 "[- +. *1]" 3
58 1 14 TYR QD 1 17 GLU QG 4.300 3.000 4.300 3.879 3.223 4.114 . 0 0 "[ . 1]" 3
59 1 15 GLN H 1 17 GLU H 4.300 3.000 4.300 3.489 3.407 3.623 . 0 0 "[ . 1]" 3
60 1 15 GLN HA 1 17 GLU H 4.300 3.000 4.300 3.894 3.800 4.023 . 0 0 "[ . 1]" 3
61 1 15 GLN HA 1 18 ASN H 4.300 3.000 4.300 3.916 3.813 4.072 . 0 0 "[ . 1]" 3
62 1 15 GLN HA 1 18 ASN HB2 6.000 3.000 6.000 4.151 3.608 4.782 . 0 0 "[ . 1]" 3
63 1 15 GLN HA 1 18 ASN HB3 6.000 3.000 6.000 5.612 5.213 5.912 . 0 0 "[ . 1]" 3
64 1 16 LEU HA 1 18 ASN H 4.300 3.000 4.300 3.784 3.522 4.050 . 0 0 "[ . 1]" 3
65 1 6 CYS H 1 11 CYS HB2 4.300 3.000 4.300 4.524 4.464 4.577 0.277 7 0 "[ . 1]" 3
66 1 6 CYS H 1 11 CYS HB3 4.300 3.000 4.300 3.335 3.254 3.441 . 0 0 "[ . 1]" 3
67 1 6 CYS HA 1 11 CYS HB2 6.000 3.000 6.000 4.439 4.356 4.502 . 0 0 "[ . 1]" 3
68 1 6 CYS HA 1 11 CYS HB3 6.000 3.000 6.000 2.834 2.779 2.885 0.221 3 0 "[ . 1]" 3
69 1 7 CYS HB3 2 7 CYS HA 4.300 3.000 4.300 3.295 3.215 3.381 . 0 0 "[ . 1]" 3
70 1 7 CYS HB3 2 7 CYS H 4.300 3.000 4.300 4.578 4.465 4.631 0.331 9 0 "[ . 1]" 3
71 1 20 CYS H 2 19 CYS HB3 4.300 3.000 4.300 4.463 4.360 4.715 0.415 9 0 "[ . 1]" 3
72 1 2 ILE HG12 1 19 TYR QD 6.000 3.000 6.000 5.055 4.419 5.582 . 0 0 "[ . 1]" 3
73 1 2 ILE HG13 1 19 TYR QD 6.000 3.000 6.000 4.330 3.530 5.672 . 0 0 "[ . 1]" 3
74 1 2 ILE CG2 1 19 TYR QD 5.300 3.000 5.300 4.155 4.018 4.424 . 0 0 "[ . 1]" 3
75 1 2 ILE HG12 1 19 TYR QE 5.100 3.000 5.100 4.374 2.858 5.022 0.142 8 0 "[ . 1]" 3
76 1 2 ILE HG13 1 19 TYR QE 5.100 3.000 5.100 3.802 2.341 4.741 0.659 8 1 "[ . + 1]" 3
77 1 6 CYS HA 1 10 ILE HA 4.300 3.000 4.300 3.299 3.012 3.651 . 0 0 "[ . 1]" 3
78 1 7 CYS H 1 8 THR HB 4.300 3.000 4.300 4.385 4.349 4.463 0.163 1 0 "[ . 1]" 3
79 1 3 VAL HA 1 7 CYS H 4.300 3.000 4.300 4.195 3.770 4.346 0.046 9 0 "[ . 1]" 3
80 1 9 SER HA 1 10 ILE HG12 6.000 3.000 6.000 4.490 3.156 5.385 . 0 0 "[ . 1]" 3
81 1 9 SER HA 1 10 ILE HG13 6.000 3.000 6.000 4.248 3.630 5.088 . 0 0 "[ . 1]" 3
82 1 12 SER HA 1 13 LEU HB2 6.000 3.000 6.000 5.410 4.803 5.906 . 0 0 "[ . 1]" 3
83 1 12 SER HA 1 13 LEU HB3 6.000 3.000 6.000 4.904 4.243 5.836 . 0 0 "[ . 1]" 3
84 1 14 TYR QD 1 15 GLN HA 4.300 3.000 4.300 3.414 3.016 4.066 . 0 0 "[ . 1]" 3
85 1 14 TYR QD 1 15 GLN HG2 5.100 3.000 5.100 4.825 3.605 5.098 . 0 0 "[ . 1]" 3
86 1 14 TYR QD 1 15 GLN HG3 5.100 3.000 5.100 4.454 3.443 5.126 0.026 5 0 "[ . 1]" 3
87 1 15 GLN HA 1 18 ASN HD21 6.000 3.000 6.000 4.720 3.137 5.979 . 0 0 "[ . 1]" 3
88 1 15 GLN HA 1 18 ASN HD22 6.000 3.000 6.000 4.849 3.550 5.578 . 0 0 "[ . 1]" 3
89 1 16 LEU CD1 1 19 TYR QD 6.000 3.000 6.000 4.201 3.429 4.917 . 0 0 "[ . 1]" 3
90 1 16 LEU CD2 1 19 TYR CG 8.100 3.000 8.100 6.468 5.978 6.785 . 0 0 "[ . 1]" 3
91 1 16 LEU CD1 1 19 TYR QE 6.000 3.000 6.000 4.640 3.955 5.283 . 0 0 "[ . 1]" 3
92 1 16 LEU CD2 1 19 TYR CZ 8.100 3.000 8.100 7.568 7.071 7.855 . 0 0 "[ . 1]" 3
93 1 2 ILE H 1 19 TYR QE 4.300 3.000 4.300 3.042 2.559 3.553 0.441 2 0 "[ . 1]" 3
94 1 15 GLN HA 1 19 TYR QE 5.100 3.000 5.100 4.850 4.294 5.091 . 0 0 "[ . 1]" 3
95 1 17 GLU HA 1 19 TYR H 4.300 3.000 4.300 3.393 3.258 3.552 . 0 0 "[ . 1]" 3
96 2 8 GLY HA2 2 9 SER H 4.300 3.000 4.300 3.656 3.652 3.659 . 0 0 "[ . 1]" 3
97 2 8 GLY HA3 2 9 SER H 4.300 3.000 4.300 2.668 2.650 2.688 0.350 8 0 "[ . 1]" 3
98 2 8 GLY HA2 2 10 HIS H 4.300 3.000 4.300 4.365 4.329 4.392 0.092 5 0 "[ . 1]" 3
99 2 8 GLY HA3 2 10 HIS H 4.300 3.000 4.300 4.459 4.450 4.486 0.186 9 0 "[ . 1]" 3
100 2 9 SER HA 2 10 HIS H 4.300 3.000 4.300 3.532 3.511 3.539 . 0 0 "[ . 1]" 3
101 2 10 HIS HA 2 11 LEU H 4.300 3.000 4.300 3.514 3.502 3.527 . 0 0 "[ . 1]" 3
102 2 11 LEU HA 2 12 VAL H 4.300 3.000 4.300 3.626 3.617 3.634 . 0 0 "[ . 1]" 3
103 2 11 LEU CD2 2 12 VAL HA 6.000 3.000 6.000 6.084 6.040 6.128 0.128 3 0 "[ . 1]" 3
104 2 12 VAL HA 2 15 LEU CD2 5.400 3.000 5.400 4.121 3.884 4.314 . 0 0 "[ . 1]" 3
105 2 12 VAL HA 2 13 GLU H 4.300 3.000 4.300 3.503 3.481 3.520 . 0 0 "[ . 1]" 3
106 2 15 LEU HA 2 16 TYR H 4.300 3.000 4.300 3.498 3.483 3.526 . 0 0 "[ . 1]" 3
107 2 15 LEU HB2 2 24 PHE CZ 7.200 3.000 7.200 5.833 5.454 6.285 . 0 0 "[ . 1]" 3
108 2 15 LEU HB3 2 24 PHE CZ 7.200 3.000 7.200 4.961 4.566 5.318 . 0 0 "[ . 1]" 3
109 2 15 LEU HB2 2 24 PHE CG 7.200 3.000 7.200 5.728 5.493 5.980 . 0 0 "[ . 1]" 3
110 2 15 LEU HB3 2 24 PHE CG 7.200 3.000 7.200 5.662 5.444 5.945 . 0 0 "[ . 1]" 3
111 2 15 LEU CD1 2 24 PHE CZ 5.800 3.000 5.800 4.499 4.126 5.010 . 0 0 "[ . 1]" 3
112 2 15 LEU CD2 2 24 PHE HE1 5.300 3.000 5.300 4.097 3.654 4.821 . 0 0 "[ . 1]" 3
113 2 15 LEU CD1 2 24 PHE CG 4.900 3.000 4.900 3.428 3.079 3.697 . 0 0 "[ . 1]" 3
114 2 14 ALA H 2 15 LEU HB2 4.300 3.000 4.300 4.640 4.619 4.663 0.363 5 0 "[ . 1]" 3
115 2 14 ALA H 2 15 LEU HB3 4.300 3.000 4.300 3.593 3.540 3.682 . 0 0 "[ . 1]" 3
116 2 16 TYR HA 2 17 LEU H 4.300 3.000 4.300 3.551 3.509 3.571 . 0 0 "[ . 1]" 3
117 2 17 LEU HA 2 18 VAL H 4.300 3.000 4.300 3.514 3.498 3.540 . 0 0 "[ . 1]" 3
118 2 17 LEU QB 2 18 VAL HA 4.300 3.000 4.300 3.569 3.532 3.619 . 0 0 "[ . 1]" 3
119 2 18 VAL HA 2 19 CYS H 4.300 3.000 4.300 3.487 3.456 3.523 . 0 0 "[ . 1]" 3
120 2 19 CYS HA 2 20 GLY H 4.300 3.000 4.300 3.092 2.742 3.595 0.258 4 0 "[ . 1]" 3
121 2 26 TYR HB2 2 27 THR H 6.000 3.000 6.000 4.284 3.676 4.523 . 0 0 "[ . 1]" 3
122 2 26 TYR HB3 2 27 THR H 6.000 3.000 6.000 4.475 4.102 4.667 . 0 0 "[ . 1]" 3
123 2 26 TYR CG 2 27 THR H 6.400 3.000 6.400 3.955 3.380 4.397 . 0 0 "[ . 1]" 3
124 2 26 TYR H 2 27 THR H 4.300 3.000 4.300 4.102 3.772 4.327 0.027 6 0 "[ . 1]" 3
125 2 28 PRO HB2 2 29 LYS H 6.000 3.000 6.000 3.271 2.870 4.273 0.130 8 0 "[ . 1]" 3
126 2 28 PRO HB3 2 29 LYS H 6.000 3.000 6.000 3.931 3.600 4.697 . 0 0 "[ . 1]" 3
127 2 28 PRO HG2 2 29 LYS H 5.100 3.000 5.100 4.378 3.236 4.620 . 0 0 "[ . 1]" 3
128 2 28 PRO HG3 2 29 LYS H 5.100 3.000 5.100 5.163 4.538 5.283 0.183 1 0 "[ . 1]" 3
129 2 28 PRO HD2 2 29 LYS H 6.000 3.000 6.000 4.866 2.979 5.592 0.021 2 0 "[ . 1]" 3
130 2 28 PRO HD3 2 29 LYS H 6.000 3.000 6.000 5.201 4.022 5.685 . 0 0 "[ . 1]" 3
131 2 29 LYS H 2 30 THR H 4.300 3.000 4.300 3.703 2.954 4.323 0.046 1 0 "[ . 1]" 3
132 2 29 LYS HB2 2 30 THR H 4.400 3.000 4.400 4.409 4.188 4.547 0.147 5 0 "[ . 1]" 3
133 2 29 LYS HB3 2 30 THR H 4.400 3.000 4.400 4.077 3.311 4.371 . 0 0 "[ . 1]" 3
134 2 25 PHE CG 2 27 THR CG2 7.400 3.000 7.400 5.604 4.576 6.152 . 0 0 "[ . 1]" 3
135 2 25 PHE HZ 2 27 THR CG2 5.300 3.000 5.300 5.122 3.745 5.665 0.365 2 0 "[ . 1]" 3
136 2 12 VAL CG1 2 26 TYR CG . 3.000 8.200 7.655 7.210 8.076 . 0 0 "[ . 1]" 3
137 2 12 VAL CG2 2 26 TYR CG . 3.000 8.200 5.391 4.964 5.835 . 0 0 "[ . 1]" 3
138 1 2 ILE CG2 2 26 TYR CG . 3.000 5.800 4.181 3.643 4.929 . 0 0 "[ . 1]" 3
139 2 11 LEU CD1 2 26 TYR HB2 8.700 3.000 8.700 6.998 6.417 7.828 . 0 0 "[ . 1]" 3
140 2 11 LEU CD1 2 26 TYR HB3 8.700 3.000 8.700 7.659 7.198 8.370 . 0 0 "[ . 1]" 3
141 2 11 LEU CD2 2 26 TYR HB2 8.700 3.000 8.700 7.218 6.583 7.732 . 0 0 "[ . 1]" 3
142 2 11 LEU CD2 2 26 TYR HB3 8.700 3.000 8.700 7.794 7.261 8.627 . 0 0 "[ . 1]" 3
143 1 2 ILE CG2 2 26 TYR HB2 6.100 3.000 6.100 3.888 3.089 5.043 . 0 0 "[ . 1]" 3
144 1 2 ILE CG2 2 26 TYR HB3 6.100 3.000 6.100 5.337 4.711 6.143 0.043 7 0 "[ . 1]" 3
145 2 27 THR HA 2 28 PRO HD2 5.100 3.000 5.100 3.285 2.550 3.884 0.450 2 0 "[ . 1]" 3
146 2 27 THR HA 2 28 PRO HD3 5.100 3.000 5.100 3.499 2.720 4.116 0.280 3 0 "[ . 1]" 3
147 2 27 THR HA 2 28 PRO HG2 6.000 3.000 6.000 5.224 4.548 5.787 . 0 0 "[ . 1]" 3
148 2 27 THR HA 2 28 PRO HG3 6.000 3.000 6.000 5.452 4.858 6.065 0.065 6 0 "[ . 1]" 3
149 1 3 VAL CG1 2 28 PRO HA 7.000 3.000 7.000 6.390 4.597 7.149 0.149 7 0 "[ . 1]" 3
150 1 3 VAL CG2 2 28 PRO HA 7.000 3.000 7.000 6.170 4.146 7.176 0.176 3 0 "[ . 1]" 3
151 2 15 LEU CD1 2 26 TYR CG 6.500 3.000 6.500 6.181 5.654 6.286 . 0 0 "[ . 1]" 3
152 2 15 LEU CD2 2 26 TYR CZ 7.400 3.000 7.400 5.362 4.859 5.747 . 0 0 "[ . 1]" 3
153 2 12 VAL CG1 2 26 TYR CZ 8.200 3.000 8.200 6.845 6.050 7.611 . 0 0 "[ . 1]" 3
154 2 12 VAL CG2 2 26 TYR CZ 8.200 3.000 8.200 4.491 3.649 5.377 . 0 0 "[ . 1]" 3
155 2 25 PHE HB2 2 26 TYR H 6.000 3.000 6.000 4.598 4.314 4.680 . 0 0 "[ . 1]" 3
156 2 25 PHE HB3 2 26 TYR H 6.000 3.000 6.000 4.379 3.522 4.586 . 0 0 "[ . 1]" 3
157 2 26 TYR CZ 2 27 THR CG2 7.400 3.000 7.400 7.178 5.960 7.545 0.145 5 0 "[ . 1]" 3
158 1 2 ILE HG12 2 26 TYR CZ 7.200 3.000 7.200 5.435 3.311 7.028 . 0 0 "[ . 1]" 3
159 1 2 ILE HG13 2 26 TYR CZ 7.200 3.000 7.200 6.075 4.916 7.080 . 0 0 "[ . 1]" 3
160 1 3 VAL CG1 2 26 TYR CZ 8.200 3.000 8.200 5.109 4.281 5.728 . 0 0 "[ . 1]" 3
161 1 3 VAL CG2 2 26 TYR CZ 8.200 3.000 8.200 5.530 3.729 7.882 . 0 0 "[ . 1]" 3
162 1 2 ILE CG2 2 26 TYR CZ 5.800 3.000 5.800 4.941 4.071 5.951 0.151 10 0 "[ . 1]" 3
163 2 11 LEU HG 2 26 TYR CZ 6.400 3.000 6.400 5.990 5.329 6.406 0.006 10 0 "[ . 1]" 3
164 2 15 LEU CD2 2 26 TYR HE2 5.300 3.000 5.300 4.776 3.751 6.187 0.887 1 1 "[+ . 1]" 3
165 1 3 VAL CG1 2 26 TYR CG 8.200 3.000 8.200 6.592 5.537 7.323 . 0 0 "[ . 1]" 3
166 1 3 VAL CG2 2 26 TYR CG 8.200 3.000 8.200 6.662 5.214 8.045 . 0 0 "[ . 1]" 3
167 2 1 PHE HB2 2 2 VAL H 4.400 3.000 4.400 4.053 3.222 4.378 . 0 0 "[ . 1]" 3
168 2 1 PHE HB3 2 2 VAL H 4.400 3.000 4.400 4.159 3.455 4.473 0.073 1 0 "[ . 1]" 3
169 2 3 ASN HB2 2 4 GLN H 6.000 3.000 6.000 4.426 3.792 4.675 . 0 0 "[ . 1]" 3
170 2 3 ASN HB3 2 4 GLN H 6.000 3.000 6.000 4.042 2.968 4.665 0.032 9 0 "[ . 1]" 3
171 2 4 GLN HB2 2 5 HIS H 4.300 3.000 4.300 3.754 3.724 3.784 . 0 0 "[ . 1]" 3
172 2 4 GLN HB3 2 5 HIS H 4.300 3.000 4.300 2.891 2.823 2.948 0.177 9 0 "[ . 1]" 3
173 2 5 HIS HB3 2 6 LEU H 4.300 3.000 4.300 3.472 3.315 3.537 . 0 0 "[ . 1]" 3
174 2 6 LEU HB3 2 7 CYS H 4.300 3.000 4.300 4.454 4.434 4.496 0.196 6 0 "[ . 1]" 3
175 2 7 CYS HB2 2 8 GLY H 6.000 3.000 6.000 4.415 4.342 4.453 . 0 0 "[ . 1]" 3
176 2 7 CYS HB3 2 8 GLY H 6.000 3.000 6.000 3.820 3.449 4.015 . 0 0 "[ . 1]" 3
177 2 9 SER HB2 2 10 HIS H 6.000 3.000 6.000 3.416 2.971 4.123 0.029 6 0 "[ . 1]" 3
178 2 9 SER HB3 2 10 HIS H 6.000 3.000 6.000 3.346 2.973 4.053 0.027 7 0 "[ . 1]" 3
179 2 10 HIS HB2 2 11 LEU H 4.300 3.000 4.300 2.772 2.708 2.799 0.292 7 0 "[ . 1]" 3
180 2 11 LEU HB3 2 12 VAL H 4.300 3.000 4.300 2.961 2.928 2.998 0.072 6 0 "[ . 1]" 3
181 2 12 VAL HB 2 13 GLU H 4.300 3.000 4.300 3.103 3.059 3.122 . 0 0 "[ . 1]" 3
182 2 13 GLU HB2 2 14 ALA H 5.100 3.000 5.100 4.112 3.034 4.461 . 0 0 "[ . 1]" 3
183 2 13 GLU HB3 2 14 ALA H 5.100 3.000 5.100 3.576 3.147 3.867 . 0 0 "[ . 1]" 3
184 2 14 ALA CB 2 15 LEU H 4.400 3.000 4.400 3.315 3.277 3.381 . 0 0 "[ . 1]" 3
185 2 15 LEU HB2 2 16 TYR H 5.100 3.000 5.100 4.227 4.202 4.257 . 0 0 "[ . 1]" 3
186 2 15 LEU HB3 2 16 TYR H 5.100 3.000 5.100 3.038 2.985 3.093 0.015 3 0 "[ . 1]" 3
187 2 16 TYR HB2 2 17 LEU H 5.100 3.000 5.100 4.036 4.015 4.066 . 0 0 "[ . 1]" 3
188 2 16 TYR HB3 2 17 LEU H 5.100 3.000 5.100 3.043 2.975 3.131 0.025 4 0 "[ . 1]" 3
189 2 17 LEU QB 2 18 VAL H 4.300 3.000 4.300 2.661 2.616 2.685 0.384 10 0 "[ . 1]" 3
190 2 18 VAL HB 2 19 CYS H 4.300 3.000 4.300 3.850 3.746 3.979 . 0 0 "[ . 1]" 3
191 2 19 CYS HB3 2 20 GLY H 4.300 3.000 4.300 3.882 2.890 4.410 0.110 1 0 "[ . 1]" 3
192 2 21 GLU HB2 2 22 ARG H 5.100 3.000 5.100 3.811 3.059 4.306 . 0 0 "[ . 1]" 3
193 2 21 GLU HB3 2 22 ARG H 5.100 3.000 5.100 3.823 3.070 4.418 . 0 0 "[ . 1]" 3
194 2 22 ARG HB2 2 23 GLY H 5.100 3.000 5.100 3.625 3.098 4.513 . 0 0 "[ . 1]" 3
195 2 22 ARG HB3 2 23 GLY H 5.100 3.000 5.100 3.835 3.003 4.273 . 0 0 "[ . 1]" 3
196 2 2 VAL H 2 3 ASN H 4.300 3.000 4.300 4.313 4.170 4.410 0.110 9 0 "[ . 1]" 3
197 2 4 GLN H 2 5 HIS H 4.300 3.000 4.300 4.355 4.331 4.374 0.074 4 0 "[ . 1]" 3
198 2 6 LEU H 2 7 CYS H 4.300 3.000 4.300 2.900 2.876 2.930 0.124 1 0 "[ . 1]" 3
199 2 8 GLY H 2 9 SER H 4.300 3.000 4.300 3.887 3.845 3.914 . 0 0 "[ . 1]" 3
200 2 11 LEU H 2 12 VAL H 4.300 3.000 4.300 2.831 2.814 2.856 0.186 7 0 "[ . 1]" 3
201 2 19 CYS H 2 20 GLY H 4.300 3.000 4.300 2.865 2.832 2.914 0.168 4 0 "[ . 1]" 3
202 2 20 GLY H 2 21 GLU H 4.300 3.000 4.300 3.854 2.923 4.520 0.220 5 0 "[ . 1]" 3
203 2 24 PHE H 2 25 PHE H 4.300 3.000 4.300 4.337 4.264 4.391 0.091 4 0 "[ . 1]" 3
204 2 2 VAL CG1 2 3 ASN H 5.100 3.000 5.100 4.277 3.867 4.576 . 0 0 "[ . 1]" 3
205 2 2 VAL CG2 2 3 ASN H 5.100 3.000 5.100 4.163 3.481 4.667 . 0 0 "[ . 1]" 3
206 2 12 VAL CG1 2 13 GLU H 5.400 3.000 5.400 3.734 3.677 3.875 . 0 0 "[ . 1]" 3
207 2 12 VAL CG2 2 13 GLU H 5.400 3.000 5.400 4.694 4.672 4.705 . 0 0 "[ . 1]" 3
208 2 18 VAL CG1 2 19 CYS H 5.400 3.000 5.400 2.958 2.914 3.087 0.086 4 0 "[ . 1]" 3
209 2 18 VAL CG2 2 19 CYS H 5.400 3.000 5.400 4.535 4.505 4.594 . 0 0 "[ . 1]" 3
210 2 17 LEU CD1 2 18 VAL H 7.000 3.000 7.000 5.102 5.039 5.380 . 0 0 "[ . 1]" 3
211 2 17 LEU CD2 2 18 VAL H 7.000 3.000 7.000 5.384 4.987 5.477 . 0 0 "[ . 1]" 3
212 2 6 LEU CD1 2 7 CYS H 7.000 3.000 7.000 6.130 6.074 6.198 . 0 0 "[ . 1]" 3
213 2 6 LEU CD2 2 7 CYS H 7.000 3.000 7.000 5.756 5.613 5.896 . 0 0 "[ . 1]" 3
214 2 15 LEU CD1 2 16 TYR H 7.000 3.000 7.000 4.515 4.419 4.672 . 0 0 "[ . 1]" 3
215 2 15 LEU CD2 2 16 TYR H 7.000 3.000 7.000 5.195 5.114 5.284 . 0 0 "[ . 1]" 3
216 2 22 ARG HD2 2 23 GLY H 6.000 3.000 6.000 5.684 5.120 6.133 0.133 10 0 "[ . 1]" 3
217 2 22 ARG HD3 2 23 GLY H 6.000 3.000 6.000 5.494 5.076 6.032 0.032 10 0 "[ . 1]" 3
218 2 9 SER HA 2 12 VAL HB 4.300 3.000 4.300 2.809 2.776 2.844 0.224 5 0 "[ . 1]" 3
219 2 9 SER HA 2 12 VAL CG1 5.400 3.000 5.400 4.368 4.339 4.404 . 0 0 "[ . 1]" 3
220 2 9 SER HA 2 12 VAL CG2 5.400 3.000 5.400 4.570 4.471 4.651 . 0 0 "[ . 1]" 3
221 2 9 SER H 2 12 VAL CG1 7.000 3.000 7.000 6.787 6.759 6.832 . 0 0 "[ . 1]" 3
222 2 9 SER H 2 12 VAL CG2 7.000 3.000 7.000 6.152 6.015 6.304 . 0 0 "[ . 1]" 3
223 2 10 HIS H 2 12 VAL CG1 7.000 3.000 7.000 6.817 6.766 6.857 . 0 0 "[ . 1]" 3
224 2 10 HIS H 2 12 VAL CG2 7.000 3.000 7.000 6.737 6.628 6.802 . 0 0 "[ . 1]" 3
225 2 10 HIS HA 2 13 GLU H 4.300 3.000 4.300 3.490 3.353 3.604 . 0 0 "[ . 1]" 3
226 2 10 HIS HB3 2 13 GLU H 6.000 3.000 6.000 5.133 5.046 5.241 . 0 0 "[ . 1]" 3
227 2 10 HIS HA 2 13 GLU HB2 4.400 3.000 4.400 3.936 2.877 4.475 0.123 10 0 "[ . 1]" 3
228 2 10 HIS HA 2 13 GLU HB3 4.400 3.000 4.400 3.219 2.888 4.453 0.112 8 0 "[ . 1]" 3
229 2 11 LEU HA 2 14 ALA CB 4.400 3.000 4.400 3.179 3.028 3.391 . 0 0 "[ . 1]" 3
230 2 12 VAL HA 2 15 LEU HB2 . 3.000 4.300 4.357 4.336 4.374 0.074 6 0 "[ . 1]" 3
231 2 12 VAL HA 2 15 LEU HB3 . 3.000 4.300 2.790 2.778 2.803 0.222 10 0 "[ . 1]" 3
232 2 12 VAL CG1 2 16 TYR HB2 7.000 3.000 7.000 5.563 5.431 5.680 . 0 0 "[ . 1]" 3
233 2 12 VAL CG1 2 16 TYR HB3 7.000 3.000 7.000 4.707 4.623 4.764 . 0 0 "[ . 1]" 3
234 2 12 VAL CG2 2 16 TYR HB2 7.000 3.000 7.000 6.785 6.648 6.849 . 0 0 "[ . 1]" 3
235 2 12 VAL CG2 2 16 TYR HB3 7.000 3.000 7.000 6.031 5.961 6.081 . 0 0 "[ . 1]" 3
236 2 13 GLU HA 2 16 TYR HB2 4.400 3.000 4.400 4.456 4.421 4.468 0.068 7 0 "[ . 1]" 3
237 2 13 GLU HA 2 16 TYR HB3 4.400 3.000 4.400 2.893 2.871 2.909 0.129 4 0 "[ . 1]" 3
238 2 21 GLU HA 2 23 GLY H 4.300 3.000 4.300 4.176 3.822 4.433 0.133 2 0 "[ . 1]" 3
239 2 1 PHE QE 2 3 ASN HA 4.300 3.000 4.300 4.156 3.883 4.290 . 0 0 "[ . 1]" 3
240 2 6 LEU CD2 2 10 HIS HB2 4.400 3.000 4.400 4.613 4.549 4.675 0.275 10 0 "[ . 1]" 3
241 2 6 LEU CD1 2 11 LEU HA 4.300 3.000 4.300 3.970 3.802 4.180 . 0 0 "[ . 1]" 3
242 2 6 LEU CD2 2 11 LEU HA 4.300 3.000 4.300 4.235 4.210 4.271 . 0 0 "[ . 1]" 3
243 2 7 CYS H 2 10 HIS HB2 4.300 3.000 4.300 3.457 3.387 3.491 . 0 0 "[ . 1]" 3
244 2 11 LEU HB2 2 12 VAL HA 4.300 3.000 4.300 4.555 4.513 4.608 0.308 9 0 "[ . 1]" 3
245 2 14 ALA H 2 16 TYR H 4.300 3.000 4.300 3.510 3.433 3.594 . 0 0 "[ . 1]" 3
246 2 14 ALA HA 2 16 TYR H 4.300 3.000 4.300 4.103 4.041 4.216 . 0 0 "[ . 1]" 3
247 2 15 LEU HG 2 16 TYR H 4.300 3.000 4.300 3.414 3.327 3.534 . 0 0 "[ . 1]" 3
248 2 16 TYR QD 2 17 LEU CD1 5.300 3.000 5.300 4.966 4.639 5.081 . 0 0 "[ . 1]" 3
249 2 16 TYR QD 2 17 LEU CD2 5.300 3.000 5.300 3.908 3.604 5.096 . 0 0 "[ . 1]" 3
250 2 16 TYR HE1 2 20 GLY HA2 6.000 3.000 6.000 5.347 4.719 5.853 . 0 0 "[ . 1]" 3
251 2 16 TYR HE1 2 20 GLY HA3 6.000 3.000 6.000 4.203 3.735 4.907 . 0 0 "[ . 1]" 3
252 2 13 GLU HA 2 17 LEU H 4.300 3.000 4.300 3.882 3.774 4.132 . 0 0 "[ . 1]" 3
253 2 14 ALA HA 2 17 LEU H 4.300 3.000 4.300 3.467 3.402 3.530 . 0 0 "[ . 1]" 3
254 2 17 LEU H 2 18 VAL CG1 5.300 3.000 5.300 5.103 5.023 5.149 . 0 0 "[ . 1]" 3
255 2 19 CYS H 2 20 GLY HA2 4.300 3.000 4.300 4.460 4.179 4.843 0.543 7 2 "[ - . + 1]" 3
256 2 18 VAL CG1 2 19 CYS HA 5.300 3.000 5.300 4.629 4.443 4.740 . 0 0 "[ . 1]" 3
257 2 20 GLY HA2 2 22 ARG H 4.300 3.000 4.300 3.569 3.006 4.005 . 0 0 "[ . 1]" 3
258 2 20 GLY HA3 2 22 ARG H 4.300 3.000 4.300 4.142 3.982 4.353 0.053 9 0 "[ . 1]" 3
259 2 19 CYS HA 2 22 ARG HB2 6.000 3.000 6.000 4.262 2.966 5.800 0.034 1 0 "[ . 1]" 3
260 2 19 CYS HA 2 22 ARG HB3 6.000 3.000 6.000 5.089 4.428 6.012 0.012 3 0 "[ . 1]" 3
261 2 23 GLY HA2 2 24 PHE HD2 6.000 3.000 6.000 3.411 2.975 3.841 0.025 6 0 "[ . 1]" 3
262 2 23 GLY HA3 2 24 PHE HD2 6.000 3.000 6.000 4.771 4.317 5.191 . 0 0 "[ . 1]" 3
263 2 16 TYR HA 2 24 PHE HD2 4.300 3.000 4.300 3.497 3.113 3.849 . 0 0 "[ . 1]" 3
264 2 16 TYR HB2 2 24 PHE HE2 5.100 3.000 5.100 2.961 2.884 3.076 0.116 7 0 "[ . 1]" 3
265 2 16 TYR HB3 2 24 PHE HE2 5.100 3.000 5.100 3.815 3.619 3.962 . 0 0 "[ . 1]" 3
266 2 16 TYR H 2 24 PHE HE2 4.300 3.000 4.300 4.266 4.094 4.354 0.054 7 0 "[ . 1]" 3
267 2 12 VAL CG1 2 24 PHE HE1 6.000 3.000 6.000 6.407 6.004 6.690 0.690 7 4 "[ . +-**]" 3
268 2 12 VAL CG2 2 24 PHE HE1 6.000 3.000 6.000 4.998 4.506 5.413 . 0 0 "[ . 1]" 3
269 2 24 PHE CG 2 25 PHE H 6.400 3.000 6.400 3.586 3.268 4.145 . 0 0 "[ . 1]" 3
270 1 3 VAL HA 2 11 LEU CD1 4.400 3.000 4.400 3.277 3.216 3.374 . 0 0 "[ . 1]" 3
271 1 6 CYS HB3 2 6 LEU CD2 5.300 3.000 5.300 4.278 4.072 4.493 . 0 0 "[ . 1]" 3
272 1 7 CYS HA 2 6 LEU H 4.300 3.000 4.300 3.543 3.241 3.769 . 0 0 "[ . 1]" 3
273 1 7 CYS HA 2 5 HIS HA 4.300 3.000 4.300 4.163 3.936 4.304 0.004 9 0 "[ . 1]" 3
274 1 9 SER H 2 5 HIS HB3 4.300 3.000 4.300 2.688 2.606 2.848 0.394 8 0 "[ . 1]" 3
275 1 10 ILE CG2 2 4 GLN HA 4.400 3.000 4.400 3.152 3.018 3.544 . 0 0 "[ . 1]" 3
276 1 10 ILE CG2 2 4 GLN H 6.000 3.000 6.000 3.515 3.205 4.378 . 0 0 "[ . 1]" 3
277 1 10 ILE CG2 2 3 ASN HA 5.300 3.000 5.300 3.781 3.306 4.954 . 0 0 "[ . 1]" 3
278 1 10 ILE CG2 2 3 ASN HB2 7.000 3.000 7.000 4.594 3.282 5.324 . 0 0 "[ . 1]" 3
279 1 10 ILE CG2 2 3 ASN HB3 7.000 3.000 7.000 3.915 3.160 4.941 . 0 0 "[ . 1]" 3
280 1 10 ILE HG12 2 3 ASN HB2 8.400 3.000 8.400 6.592 5.576 7.850 . 0 0 "[ . 1]" 3
281 1 10 ILE HG12 2 3 ASN HB3 8.400 3.000 8.400 5.839 4.311 8.018 . 0 0 "[ . 1]" 3
282 1 10 ILE HG13 2 3 ASN HB2 8.400 3.000 8.400 6.886 4.924 7.987 . 0 0 "[ . 1]" 3
283 1 10 ILE HG13 2 3 ASN HB3 8.400 3.000 8.400 6.197 4.546 7.173 . 0 0 "[ . 1]" 3
284 1 10 ILE H 2 5 HIS HE1 4.300 3.000 4.300 4.335 4.300 4.362 0.062 9 0 "[ . 1]" 3
285 1 13 LEU CD1 2 1 PHE HD2 9.100 3.000 9.100 6.272 4.713 8.671 . 0 0 "[ . 1]" 3
286 1 13 LEU CD1 2 1 PHE HD1 9.100 3.000 9.100 6.899 4.081 8.862 . 0 0 "[ . 1]" 3
287 1 13 LEU CD2 2 1 PHE HD2 9.100 3.000 9.100 6.229 3.762 8.552 . 0 0 "[ . 1]" 3
288 1 13 LEU CD2 2 1 PHE HD1 9.100 3.000 9.100 7.036 4.800 9.233 0.133 2 0 "[ . 1]" 3
289 1 16 LEU HB2 2 18 VAL CG1 6.800 3.000 6.800 5.072 4.818 5.469 . 0 0 "[ . 1]" 3
290 1 16 LEU HB3 2 18 VAL CG1 6.800 3.000 6.800 3.502 3.265 3.980 . 0 0 "[ . 1]" 3
291 1 16 LEU HB2 2 18 VAL CG2 6.800 3.000 6.800 5.253 4.862 5.846 . 0 0 "[ . 1]" 3
292 1 16 LEU HB3 2 18 VAL CG2 6.800 3.000 6.800 4.003 3.705 4.426 . 0 0 "[ . 1]" 3
293 1 16 LEU CD1 2 18 VAL HB 7.000 3.000 7.000 6.325 5.537 6.692 . 0 0 "[ . 1]" 3
294 1 16 LEU CD2 2 18 VAL HB 7.000 3.000 7.000 4.382 3.777 6.425 . 0 0 "[ . 1]" 3
295 1 16 LEU CD1 2 14 ALA CB 5.400 3.000 5.400 5.482 5.323 5.601 0.201 2 0 "[ . 1]" 3
296 1 16 LEU CD2 2 14 ALA CB 5.400 3.000 5.400 4.223 3.629 5.310 . 0 0 "[ . 1]" 3
297 1 17 GLU H 2 18 VAL CG1 7.000 3.000 7.000 5.648 5.260 6.006 . 0 0 "[ . 1]" 3
298 1 17 GLU H 2 18 VAL CG2 7.000 3.000 7.000 5.431 4.895 5.940 . 0 0 "[ . 1]" 3
299 1 17 GLU HA 2 18 VAL CG1 5.400 3.000 5.400 4.639 4.167 5.051 . 0 0 "[ . 1]" 3
300 1 17 GLU HA 2 18 VAL CG2 5.400 3.000 5.400 4.885 4.036 5.480 0.080 10 0 "[ . 1]" 3
301 1 19 TYR HB2 2 15 LEU CD1 4.300 3.000 4.300 3.696 3.341 4.106 . 0 0 "[ . 1]" 3
302 1 19 TYR HB3 2 15 LEU CD2 4.300 3.000 4.300 3.787 3.616 3.963 . 0 0 "[ . 1]" 3
303 1 19 TYR QD 2 15 LEU CD1 7.000 3.000 7.000 5.203 4.639 5.656 . 0 0 "[ . 1]" 3
304 1 19 TYR QD 2 15 LEU CD2 6.100 3.000 6.100 4.991 4.723 5.190 . 0 0 "[ . 1]" 3
305 1 20 CYS HB2 2 22 ARG HG2 7.700 3.000 7.700 5.690 4.813 7.251 . 0 0 "[ . 1]" 3
306 1 20 CYS HB2 2 22 ARG HG3 7.700 3.000 7.700 5.716 4.220 7.067 . 0 0 "[ . 1]" 3
307 1 20 CYS HB3 2 22 ARG HG2 7.700 3.000 7.700 5.720 3.691 7.413 . 0 0 "[ . 1]" 3
308 1 20 CYS HB3 2 22 ARG HG3 7.700 3.000 7.700 5.711 3.924 7.717 0.017 2 0 "[ . 1]" 3
309 1 21 ASN H 2 22 ARG HB2 5.100 3.000 5.100 4.740 3.832 5.153 0.053 10 0 "[ . 1]" 3
310 1 21 ASN H 2 22 ARG HB3 5.100 3.000 5.100 3.733 2.956 4.789 0.044 9 0 "[ . 1]" 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 9
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 8.916
_Distance_constraint_stats_list.Viol_max 0.086
_Distance_constraint_stats_list.Viol_rms 0.0247
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.0446
_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 6 CYS 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 0.880 0.086 2 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 20 CYS 0.012 0.010 3 0 "[ . 1]"
2 7 CYS 0.880 0.086 2 0 "[ . 1]"
2 19 CYS 0.012 0.010 3 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 6 CYS SG 1 11 CYS SG 2.040 . 2.040 2.011 2.009 2.014 . 0 0 "[ . 1]" 4
2 1 6 CYS CB 1 11 CYS SG 3.060 2.860 3.060 2.960 2.954 2.972 . 0 0 "[ . 1]" 4
3 1 6 CYS SG 1 11 CYS CB 3.090 2.890 3.090 2.996 2.979 3.010 . 0 0 "[ . 1]" 4
4 1 7 CYS SG 2 7 CYS SG 2.290 2.090 2.290 2.013 2.004 2.018 0.086 2 0 "[ . 1]" 4
5 1 7 CYS CB 2 7 CYS SG 3.250 3.050 3.250 3.040 3.012 3.058 0.038 2 0 "[ . 1]" 4
6 1 7 CYS SG 2 7 CYS CB 3.120 2.920 3.120 2.982 2.962 2.999 . 0 0 "[ . 1]" 4
7 1 20 CYS SG 2 19 CYS SG 2.130 . 2.130 2.014 2.003 2.022 . 0 0 "[ . 1]" 4
8 1 20 CYS CB 2 19 CYS SG 3.190 2.990 3.190 3.014 2.980 3.042 0.010 3 0 "[ . 1]" 4
9 1 20 CYS SG 2 19 CYS CB 3.130 2.930 3.130 3.007 2.955 3.034 . 0 0 "[ . 1]" 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 32
_Distance_constraint_stats_list.Viol_count 156
_Distance_constraint_stats_list.Viol_total 212.210
_Distance_constraint_stats_list.Viol_max 0.467
_Distance_constraint_stats_list.Viol_rms 0.1082
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0663
_Distance_constraint_stats_list.Viol_average_violations_only 0.1360
_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 6 CYS 2.189 0.279 4 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.374 0.201 4 0 "[ . 1]"
1 14 TYR 0.148 0.027 8 0 "[ . 1]"
1 15 GLN 0.816 0.127 9 0 "[ . 1]"
1 16 LEU 0.235 0.056 8 0 "[ . 1]"
1 17 GLU 1.073 0.201 4 0 "[ . 1]"
1 18 ASN 0.816 0.127 9 0 "[ . 1]"
1 19 TYR 0.235 0.056 8 0 "[ . 1]"
1 20 CYS 0.551 0.083 2 0 "[ . 1]"
2 4 GLN 0.000 0.000 . 0 "[ . 1]"
2 6 LEU 2.189 0.279 4 0 "[ . 1]"
2 8 GLY 5.682 0.467 9 0 "[ . 1]"
2 9 SER 2.317 0.210 5 0 "[ . 1]"
2 10 HIS 0.799 0.179 4 0 "[ . 1]"
2 11 LEU 5.886 0.433 4 0 "[ . 1]"
2 12 VAL 6.002 0.467 9 0 "[ . 1]"
2 13 GLU 4.126 0.210 5 0 "[ . 1]"
2 14 ALA 0.855 0.179 4 0 "[ . 1]"
2 15 LEU 5.883 0.433 4 0 "[ . 1]"
2 16 TYR 0.362 0.050 7 0 "[ . 1]"
2 17 LEU 1.809 0.199 4 0 "[ . 1]"
2 18 VAL 0.056 0.027 1 0 "[ . 1]"
2 19 CYS 0.040 0.027 8 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 13 LEU O 1 17 GLU H 2.600 . 2.600 2.374 1.810 2.644 0.090 4 0 "[ . 1]" 5
2 1 13 LEU O 1 17 GLU N 3.300 2.700 3.300 2.959 2.499 3.217 0.201 4 0 "[ . 1]" 5
3 1 14 TYR O 1 17 GLU H 2.600 . 2.600 2.548 2.271 2.627 0.027 8 0 "[ . 1]" 5
4 1 14 TYR O 1 17 GLU N 3.300 2.700 3.300 3.210 2.946 3.324 0.024 1 0 "[ . 1]" 5
5 1 15 GLN O 1 18 ASN H 2.600 . 2.600 2.490 2.438 2.553 . 0 0 "[ . 1]" 5
6 1 15 GLN O 1 18 ASN N 3.300 2.700 3.300 3.382 3.337 3.427 0.127 9 0 "[ . 1]" 5
7 1 16 LEU O 1 19 TYR H 2.600 . 2.600 2.492 2.084 2.656 0.056 8 0 "[ . 1]" 5
8 1 16 LEU O 1 19 TYR N 3.300 2.700 3.300 3.097 2.958 3.215 . 0 0 "[ . 1]" 5
9 1 17 GLU O 1 20 CYS H 2.600 . 2.600 2.442 2.346 2.528 . 0 0 "[ . 1]" 5
10 1 17 GLU O 1 20 CYS N 3.300 2.700 3.300 3.355 3.310 3.383 0.083 2 0 "[ . 1]" 5
11 1 11 CYS H 2 4 GLN O 15.000 . 15.000 2.658 2.616 2.701 . 0 0 "[ . 1]" 5
12 1 11 CYS N 2 4 GLN O 15.000 2.600 15.000 3.438 3.332 3.517 . 0 0 "[ . 1]" 5
13 1 6 CYS O 2 6 LEU H 15.000 . 15.000 1.998 1.830 2.476 0.070 2 0 "[ . 1]" 5
14 1 6 CYS O 2 6 LEU N 15.000 2.600 15.000 2.493 2.321 3.103 0.279 4 0 "[ . 1]" 5
15 2 8 GLY O 2 11 LEU H 2.600 . 2.600 2.486 2.348 2.632 0.032 7 0 "[ . 1]" 5
16 2 8 GLY O 2 11 LEU N 3.300 2.700 3.300 2.849 2.690 3.006 0.010 8 0 "[ . 1]" 5
17 2 8 GLY O 2 12 VAL H 2.600 . 2.600 1.531 1.433 1.631 0.467 9 0 "[ . 1]" 5
18 2 8 GLY O 2 12 VAL N 3.300 2.700 3.300 2.506 2.408 2.614 0.292 9 0 "[ . 1]" 5
19 2 9 SER O 2 13 GLU H 2.600 . 2.600 2.680 2.649 2.711 0.111 7 0 "[ . 1]" 5
20 2 9 SER O 2 13 GLU N 3.300 2.700 3.300 3.451 3.418 3.510 0.210 5 0 "[ . 1]" 5
21 2 10 HIS O 2 14 ALA H 2.600 . 2.600 2.039 1.893 2.234 0.007 4 0 "[ . 1]" 5
22 2 10 HIS O 2 14 ALA N 3.300 2.700 3.300 2.644 2.521 2.789 0.179 4 0 "[ . 1]" 5
23 2 11 LEU O 2 15 LEU H 2.600 . 2.600 1.558 1.467 1.731 0.433 4 0 "[ . 1]" 5
24 2 11 LEU O 2 15 LEU N 3.300 2.700 3.300 2.457 2.381 2.613 0.319 4 0 "[ . 1]" 5
25 2 12 VAL O 2 16 TYR H 2.600 . 2.600 2.597 2.540 2.632 0.032 9 0 "[ . 1]" 5
26 2 12 VAL O 2 16 TYR N 3.300 2.700 3.300 3.329 3.306 3.350 0.050 7 0 "[ . 1]" 5
27 2 13 GLU O 2 17 LEU H 2.600 . 2.600 2.599 2.584 2.639 0.039 10 0 "[ . 1]" 5
28 2 13 GLU O 2 17 LEU N 3.300 2.700 3.300 3.476 3.451 3.499 0.199 4 0 "[ . 1]" 5
29 2 14 ALA O 2 18 VAL H 2.600 . 2.600 2.497 2.333 2.585 . 0 0 "[ . 1]" 5
30 2 14 ALA O 2 18 VAL N 3.300 2.700 3.300 3.265 3.153 3.327 0.027 1 0 "[ . 1]" 5
31 2 15 LEU O 2 19 CYS H 2.600 . 2.600 2.276 1.979 2.569 . 0 0 "[ . 1]" 5
32 2 15 LEU O 2 19 CYS N 3.300 2.700 3.300 3.034 2.687 3.327 0.027 8 0 "[ . 1]" 5
stop_
save_
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