NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
369411 |
1bal   |
2546 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bal
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 240
_Distance_constraint_stats_list.Viol_count 127
_Distance_constraint_stats_list.Viol_total 1492.745
_Distance_constraint_stats_list.Viol_max 0.736
_Distance_constraint_stats_list.Viol_rms 0.0298
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.2099
_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 1 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 4 LEU 11.076 0.736 49 13 "[ * . 1 * . ** *. * 3 - . * ** . +5* * ]"
1 5 GLU 0.116 0.068 14 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 7 GLN 0.095 0.049 9 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 8 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 9 ASN 0.693 0.270 55 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 12 LEU 0.010 0.010 35 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 14 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 16 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 17 ARG 4.522 0.422 23 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 18 ARG 0.045 0.045 56 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 22 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 23 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 30 ILE 0.654 0.102 30 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 31 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 33 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 35 VAL 0.091 0.039 32 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 36 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 37 GLY 0.006 0.006 28 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 38 ARG 0.060 0.051 26 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 39 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 40 THR 0.024 0.024 51 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 41 ARG 0.028 0.011 6 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 42 GLU 7.765 0.699 12 6 "[ . 1 + . * . 3 .* 4- .* * 5 . ]"
1 43 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 44 VAL 0.074 0.027 24 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 45 GLU 1.397 0.254 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 47 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 48 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 50 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 51 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
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 TYR HA 1 1 TYR HB3 3.000 . 3.300 2.574 2.251 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
2 1 1 TYR HA 1 1 TYR HB2 3.000 . 3.300 2.855 2.379 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
3 1 1 TYR HA 1 1 TYR QD 4.000 . 7.000 2.905 2.350 3.709 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
4 1 1 TYR HB3 1 1 TYR QD 3.000 . 5.300 2.442 2.320 2.693 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
5 1 1 TYR HB2 1 1 TYR QD 3.000 . 5.300 2.446 2.318 2.754 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
6 1 2 ALA H 1 2 ALA MB 3.000 . 4.800 2.428 2.060 2.822 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
7 1 3 SER H 1 3 SER QB 3.000 . 4.300 2.760 2.113 3.353 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
8 1 4 LEU H 1 4 LEU QB 3.000 . 4.300 2.451 2.056 3.317 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
9 1 4 LEU H 1 4 LEU MD1 5.000 2.500 7.500 3.355 1.764 4.555 0.736 49 6 "[ * . 1 . * *. 3 . * . +5 - ]" 1
10 1 4 LEU H 1 4 LEU MD2 5.000 2.500 7.500 3.540 1.780 4.706 0.720 39 7 "[ . 1 * . 2* . * 3 - . * +4 . 5* . ]" 1
11 1 4 LEU HA 1 4 LEU QD 3.000 . 5.700 2.505 1.945 3.430 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
12 1 4 LEU QB 1 4 LEU MD1 3.000 . 5.800 2.129 2.075 2.341 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
13 1 4 LEU QB 1 4 LEU MD2 3.000 . 5.800 2.158 2.071 2.417 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
14 1 5 GLU H 1 5 GLU QB 3.000 . 4.300 2.578 2.162 3.279 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
15 1 5 GLU H 1 5 GLU QG 4.000 . 6.000 2.919 1.732 4.239 0.068 14 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
16 1 5 GLU HA 1 5 GLU QG 3.000 . 4.300 2.531 2.141 3.419 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
17 1 6 GLU H 1 6 GLU HA 3.000 . 3.300 2.920 2.771 2.990 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
18 1 6 GLU H 1 6 GLU QB 3.000 . 4.300 2.516 2.055 3.302 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
19 1 6 GLU H 1 6 GLU QG 4.000 . 6.000 3.509 1.885 4.424 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
20 1 6 GLU HA 1 6 GLU QG 3.000 . 4.300 2.441 2.139 3.358 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
21 1 7 GLN H 1 7 GLN QB 3.000 . 4.300 2.507 2.111 3.377 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
22 1 7 GLN H 1 7 GLN QG 4.000 . 6.000 2.900 1.751 4.257 0.049 9 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
23 1 7 GLN HA 1 7 GLN HB3 3.000 . 3.300 2.620 2.312 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
24 1 7 GLN HA 1 7 GLN HB2 3.000 . 3.300 2.829 2.424 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
25 1 8 ASN H 1 8 ASN QB 3.000 . 4.300 2.715 2.128 3.472 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
26 1 8 ASN H 1 8 ASN QD 4.000 . 6.000 3.840 1.926 5.190 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
27 1 8 ASN HA 1 8 ASN HB3 3.000 . 3.300 2.662 2.253 3.030 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
28 1 8 ASN HA 1 8 ASN HB2 3.000 . 3.300 2.749 2.266 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
29 1 9 ASN H 1 9 ASN HA 3.000 . 3.300 2.787 2.349 2.987 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
30 1 9 ASN H 1 9 ASN QB 3.000 . 4.300 2.727 2.078 3.418 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
31 1 9 ASN H 1 9 ASN QD 4.000 . 6.000 3.932 1.530 5.322 0.270 55 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
32 1 9 ASN HA 1 9 ASN HB3 3.000 . 3.300 2.660 2.278 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
33 1 9 ASN HA 1 9 ASN HB2 3.000 . 3.300 2.759 2.277 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
34 1 10 ASP H 1 10 ASP HA 3.000 . 3.300 2.930 2.773 2.992 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
35 1 10 ASP H 1 10 ASP QB 3.000 . 4.300 2.686 2.183 3.353 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
36 1 11 ALA H 1 11 ALA HA 3.000 . 3.300 2.917 2.822 2.993 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
37 1 11 ALA H 1 11 ALA MB 3.000 . 4.800 2.508 2.054 2.913 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
38 1 12 LEU H 1 12 LEU HB3 4.000 . 5.000 3.638 3.448 3.791 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
39 1 12 LEU H 1 12 LEU HB2 3.000 . 3.300 2.539 2.123 2.871 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
40 1 12 LEU H 1 12 LEU HG 4.000 . 5.000 2.383 1.790 3.517 0.010 35 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
41 1 12 LEU H 1 12 LEU QD 4.000 . 7.400 2.930 2.175 3.682 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
42 1 12 LEU HA 1 12 LEU HB3 3.000 . 3.300 2.491 2.319 2.765 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
43 1 12 LEU HA 1 12 LEU HB2 3.000 . 3.300 3.019 2.932 3.034 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
44 1 12 LEU HA 1 12 LEU HG 4.000 . 5.000 2.740 2.342 3.438 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
45 1 12 LEU HA 1 12 LEU QD 3.000 . 5.700 2.272 2.080 2.398 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
46 1 13 SER H 1 13 SER QB 3.000 . 4.300 2.535 2.061 3.267 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
47 1 13 SER HA 1 13 SER HB3 3.000 . 3.300 2.705 2.264 3.029 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
48 1 13 SER HA 1 13 SER HB2 3.000 . 3.300 2.697 2.265 3.027 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
49 1 14 PRO HA 1 14 PRO HB3 3.000 . 3.300 2.264 2.261 2.269 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
50 1 15 ALA H 1 15 ALA HA 3.000 . 3.300 2.899 2.775 2.994 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
51 1 15 ALA H 1 15 ALA MB 3.000 . 4.800 2.173 2.046 2.368 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
52 1 16 ILE H 1 16 ILE HB 2.500 . 2.800 2.408 2.217 2.693 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
53 1 16 ILE H 1 16 ILE HG13 4.000 . 5.000 4.344 4.093 4.528 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
54 1 16 ILE H 1 16 ILE HG12 4.000 . 5.000 4.545 4.485 4.596 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
55 1 16 ILE H 1 16 ILE MG 4.000 . 6.500 2.374 1.849 2.798 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
56 1 16 ILE H 1 16 ILE MD 4.000 . 6.500 4.299 4.229 4.396 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
57 1 16 ILE HA 1 16 ILE HB 3.000 . 3.300 2.561 2.462 2.652 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
58 1 16 ILE HA 1 16 ILE HG13 3.000 . 3.300 2.413 2.336 2.544 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
59 1 16 ILE HA 1 16 ILE HG12 4.000 . 5.000 2.857 2.581 3.386 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
60 1 16 ILE HA 1 16 ILE MG 3.000 . 4.800 3.177 3.151 3.204 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
61 1 16 ILE HA 1 16 ILE MD 3.000 . 4.800 3.744 3.509 3.812 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
62 1 16 ILE HB 1 16 ILE MD 3.000 . 4.800 2.318 2.197 2.435 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
63 1 17 ARG H 1 17 ARG HB3 4.000 . 5.000 3.610 3.513 3.688 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
64 1 17 ARG H 1 17 ARG HB2 3.000 . 3.300 2.426 2.192 2.850 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
65 1 17 ARG H 1 17 ARG QG 4.000 . 6.000 2.513 1.800 3.017 0.000 6 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
66 1 17 ARG HA 1 17 ARG HB3 3.000 . 3.300 2.523 2.319 2.684 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
67 1 17 ARG HA 1 17 ARG HB2 3.000 . 3.300 3.017 2.980 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
68 1 17 ARG HA 1 17 ARG QG 3.000 . 4.300 2.359 2.198 2.630 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
69 1 17 ARG HA 1 17 ARG HD3 5.000 2.500 6.000 4.025 2.435 4.906 0.065 36 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
70 1 17 ARG HA 1 17 ARG HD2 5.000 2.500 6.000 4.148 2.451 5.053 0.049 21 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
71 1 17 ARG HB3 1 17 ARG HD3 4.000 . 5.000 2.931 2.303 3.760 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
72 1 17 ARG HB2 1 17 ARG HD3 4.000 . 5.000 3.233 2.346 4.233 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
73 1 17 ARG HB3 1 17 ARG HD2 4.000 . 5.000 3.025 2.289 4.001 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
74 1 17 ARG HB2 1 17 ARG HD2 4.000 . 5.000 3.233 2.348 4.235 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
75 1 17 ARG HB2 1 17 ARG HE 4.000 . 5.000 3.905 1.825 4.959 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
76 1 17 ARG HE 1 17 ARG QG 5.000 2.500 7.000 2.595 2.078 3.193 0.422 23 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
77 1 18 ARG H 1 18 ARG HB3 4.000 . 5.000 3.622 3.515 3.711 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
78 1 18 ARG H 1 18 ARG HB2 3.000 . 3.300 2.474 2.194 2.899 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
79 1 18 ARG H 1 18 ARG QG 4.000 . 6.000 2.471 1.755 3.458 0.045 56 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
80 1 18 ARG HA 1 18 ARG HB3 3.000 . 3.300 2.499 2.309 2.670 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
81 1 18 ARG HA 1 18 ARG HB2 3.000 . 3.300 3.019 2.982 3.035 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
82 1 18 ARG HA 1 18 ARG QD 4.000 . 6.000 3.376 2.117 4.193 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
83 1 18 ARG HB2 1 18 ARG QD 3.000 . 4.300 2.803 2.172 3.532 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
84 1 19 LEU H 1 19 LEU HA 3.000 . 3.300 2.885 2.773 2.983 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
85 1 19 LEU H 1 19 LEU HB3 3.000 . 3.300 2.734 2.633 2.880 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
86 1 19 LEU H 1 19 LEU HB2 3.000 . 3.300 2.447 2.268 2.707 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
87 1 19 LEU H 1 19 LEU MD2 4.000 . 6.500 4.362 4.308 4.469 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
88 1 19 LEU HA 1 19 LEU HB3 3.000 . 3.300 3.018 2.986 3.030 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
89 1 19 LEU HA 1 19 LEU HB2 3.000 . 3.300 2.568 2.520 2.674 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
90 1 19 LEU HA 1 19 LEU MD1 3.000 . 4.800 2.364 2.124 2.414 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
91 1 19 LEU HA 1 19 LEU MD2 4.000 . 6.500 3.769 3.716 3.807 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
92 1 19 LEU HB3 1 19 LEU MD1 3.000 . 4.800 3.116 3.103 3.204 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
93 1 19 LEU HB3 1 19 LEU MD2 3.000 . 4.800 2.187 2.170 2.311 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
94 1 19 LEU HB2 1 19 LEU MD1 3.000 . 4.800 2.184 2.169 2.250 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
95 1 19 LEU HB2 1 19 LEU MD2 3.000 . 4.800 2.659 2.419 2.690 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
96 1 20 LEU H 1 20 LEU QB 3.000 . 4.300 2.356 2.177 2.611 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
97 1 20 LEU H 1 20 LEU HG 4.000 . 5.000 2.528 1.848 3.146 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
98 1 20 LEU H 1 20 LEU MD1 4.000 . 6.500 3.139 2.838 3.563 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
99 1 20 LEU H 1 20 LEU MD2 4.000 . 6.500 3.877 2.794 4.248 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
100 1 20 LEU HA 1 20 LEU HG 4.000 . 5.000 2.541 2.334 3.240 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
101 1 20 LEU HA 1 20 LEU MD1 4.000 . 6.500 3.782 3.714 3.854 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
102 1 20 LEU HA 1 20 LEU MD2 3.000 . 4.800 2.316 2.107 2.429 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
103 1 21 ALA H 1 21 ALA HA 3.000 . 3.300 2.926 2.806 2.986 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
104 1 21 ALA H 1 21 ALA MB 3.000 . 4.800 2.200 2.048 2.358 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
105 1 22 GLU H 1 22 GLU HA 3.000 . 3.300 2.913 2.771 2.976 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
106 1 22 GLU H 1 22 GLU HB3 3.000 . 3.300 2.673 2.332 2.996 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
107 1 22 GLU H 1 22 GLU HB2 4.000 . 5.000 2.549 2.198 3.028 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
108 1 22 GLU H 1 22 GLU QG 4.000 . 6.000 4.010 3.809 4.130 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
109 1 22 GLU HA 1 22 GLU HB3 3.000 . 3.300 3.016 2.985 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
110 1 22 GLU HA 1 22 GLU HB2 3.000 . 3.300 2.546 2.365 2.667 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
111 1 22 GLU HA 1 22 GLU QG 3.000 . 4.300 2.363 2.211 3.191 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
112 1 23 HIS H 1 23 HIS HB3 4.000 . 5.000 3.747 3.672 3.906 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
113 1 23 HIS H 1 23 HIS HB2 3.000 . 3.300 2.704 2.498 2.977 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
114 1 23 HIS H 1 23 HIS HD2 4.000 . 5.000 3.460 2.202 4.056 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
115 1 23 HIS HA 1 23 HIS HB3 2.500 . 2.800 2.395 2.319 2.481 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
116 1 23 HIS HA 1 23 HIS HB2 3.000 . 3.300 3.021 2.992 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
117 1 23 HIS HA 1 23 HIS HD2 4.000 . 5.000 4.744 4.251 4.886 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
118 1 23 HIS HB3 1 23 HIS HD2 4.000 . 5.000 3.703 3.662 3.959 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
119 1 23 HIS HB2 1 23 HIS HD2 4.000 . 5.000 2.726 2.716 2.892 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
120 1 23 HIS HA 1 23 HIS HE1 5.000 2.500 6.000 4.763 4.543 5.146 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
121 1 23 HIS HB3 1 23 HIS HE1 5.000 2.500 6.000 4.822 4.679 4.842 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
122 1 24 ASN H 1 24 ASN HA 2.500 . 2.800 2.355 2.347 2.370 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
123 1 24 ASN H 1 24 ASN HB3 4.000 . 5.000 3.847 3.018 4.102 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
124 1 24 ASN H 1 24 ASN HB2 4.000 . 5.000 3.360 2.912 4.016 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
125 1 24 ASN HA 1 24 ASN HB3 3.000 . 3.300 2.709 2.251 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
126 1 24 ASN HA 1 24 ASN HB2 3.000 . 3.300 2.799 2.327 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
127 1 25 LEU H 1 25 LEU HB3 4.000 . 5.000 3.683 3.516 3.847 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
128 1 25 LEU H 1 25 LEU HB2 3.000 . 3.300 2.515 2.218 2.711 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
129 1 25 LEU H 1 25 LEU HG 4.000 . 5.000 3.279 2.650 3.743 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
130 1 25 LEU H 1 25 LEU MD1 4.000 . 6.500 3.839 3.186 4.190 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
131 1 25 LEU H 1 25 LEU MD2 4.000 . 6.500 4.232 3.603 4.519 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
132 1 25 LEU HA 1 25 LEU HB3 3.000 . 4.300 2.608 2.439 2.681 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
133 1 25 LEU HA 1 25 LEU HB2 3.000 . 4.300 3.000 2.980 3.030 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
134 1 25 LEU HA 1 25 LEU MD1 4.000 . 6.500 3.756 3.713 3.870 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
135 1 25 LEU HA 1 25 LEU MD2 3.000 . 4.800 2.249 2.117 2.428 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
136 1 25 LEU HB2 1 25 LEU MD1 3.000 . 4.800 2.235 2.167 2.339 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
137 1 25 LEU HB2 1 25 LEU MD2 3.000 . 4.800 3.161 3.108 3.203 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
138 1 25 LEU HB3 1 25 LEU MD1 3.000 . 4.800 2.545 2.388 2.676 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
139 1 25 LEU HB3 1 25 LEU MD2 3.000 . 4.800 2.212 2.166 2.267 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
140 1 26 ASP H 1 26 ASP HB3 4.000 . 5.000 3.329 2.322 3.699 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
141 1 26 ASP H 1 26 ASP HB2 4.000 . 5.000 2.645 2.123 3.670 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
142 1 26 ASP HA 1 26 ASP HB3 3.000 . 3.300 2.603 2.259 3.017 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
143 1 26 ASP HA 1 26 ASP HB2 3.000 . 3.300 2.853 2.371 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
144 1 27 ALA H 1 27 ALA MB 3.000 . 4.800 2.133 2.042 2.282 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
145 1 28 SER H 1 28 SER QB 3.000 . 4.300 2.432 2.091 2.927 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
146 1 28 SER HA 1 28 SER HB3 3.000 . 3.300 2.638 2.267 3.040 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
147 1 28 SER HA 1 28 SER HB2 3.000 . 3.300 2.735 2.266 3.041 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
148 1 29 ALA H 1 29 ALA MB 3.000 . 4.800 2.222 2.079 2.353 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
149 1 30 ILE H 1 30 ILE HB 3.000 . 3.300 2.612 2.287 2.912 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
150 1 30 ILE H 1 30 ILE HG13 4.000 . 5.000 3.655 3.269 3.918 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
151 1 30 ILE H 1 30 ILE HG12 4.000 . 5.000 2.160 1.821 2.630 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
152 1 30 ILE H 1 30 ILE MG 4.000 . 6.500 3.819 3.715 3.862 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
153 1 30 ILE HA 1 30 ILE HG13 4.000 . 5.000 3.765 3.665 3.970 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
154 1 30 ILE HA 1 30 ILE HG12 3.000 . 3.300 3.232 2.588 3.402 0.102 30 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
155 1 30 ILE HA 1 30 ILE MG 3.000 . 4.800 2.243 2.184 2.532 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
156 1 30 ILE HA 1 30 ILE MD 4.000 . 6.500 2.109 2.072 2.252 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
157 1 31 LYS H 1 31 LYS QB 3.000 . 4.300 2.505 2.058 2.994 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
158 1 32 GLY H 1 32 GLY QA 2.500 . 3.800 2.333 2.234 2.509 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
159 1 33 THR H 1 33 THR MG 4.000 . 6.500 2.679 1.889 3.437 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
160 1 33 THR HA 1 33 THR HB 3.000 . 3.300 2.569 2.389 2.693 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
161 1 33 THR HA 1 33 THR MG 3.000 . 4.800 2.366 2.233 2.641 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
162 1 34 GLY H 1 34 GLY QA 2.500 . 3.800 2.256 2.235 2.497 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
163 1 35 VAL H 1 35 VAL HB 3.000 . 3.300 2.566 2.327 2.926 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
164 1 35 VAL H 1 35 VAL MG1 4.000 . 6.500 3.765 3.681 3.810 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
165 1 35 VAL H 1 35 VAL MG2 3.000 . 4.800 2.109 1.761 2.508 0.039 32 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
166 1 35 VAL HA 1 35 VAL HB 3.000 . 3.300 3.023 2.990 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
167 1 35 VAL HA 1 35 VAL MG1 3.000 . 4.800 2.324 2.189 2.482 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
168 1 35 VAL HA 1 35 VAL MG2 3.000 . 4.800 2.367 2.246 2.598 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
169 1 36 GLY H 1 36 GLY QA 2.500 . 3.800 2.373 2.237 2.535 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
170 1 37 GLY H 1 37 GLY HA3 3.000 . 3.300 2.925 2.765 2.997 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
171 1 37 GLY H 1 37 GLY HA2 2.500 . 2.800 2.477 2.347 2.806 0.006 28 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
172 1 38 ARG H 1 38 ARG QG 4.000 . 6.000 3.061 1.791 4.285 0.009 30 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
173 1 38 ARG HA 1 38 ARG QD 4.000 . 6.000 3.664 2.127 4.465 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
174 1 38 ARG QB 1 38 ARG HE 4.000 . 6.000 3.207 1.749 4.314 0.051 26 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
175 1 39 LEU H 1 39 LEU HB3 3.000 . 3.300 2.545 2.358 2.890 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
176 1 39 LEU H 1 39 LEU HB2 3.000 . 3.300 2.659 2.287 3.019 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
177 1 39 LEU H 1 39 LEU MD1 4.000 . 6.500 4.072 3.583 4.205 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
178 1 39 LEU H 1 39 LEU MD2 4.000 . 6.500 4.336 4.268 4.414 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
179 1 39 LEU HA 1 39 LEU HB3 3.000 . 3.300 3.026 2.987 3.035 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
180 1 39 LEU HA 1 39 LEU HB2 2.500 . 2.800 2.488 2.402 2.669 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
181 1 39 LEU HA 1 39 LEU HG 4.000 . 5.000 2.957 2.380 3.350 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
182 1 39 LEU HA 1 39 LEU MD1 3.000 . 4.800 2.168 2.078 2.417 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
183 1 39 LEU HA 1 39 LEU MD2 3.000 . 4.800 3.783 3.742 3.814 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
184 1 40 THR H 1 40 THR MG 4.000 . 6.500 2.419 1.776 3.164 0.024 51 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
185 1 40 THR HA 1 40 THR HB 3.000 . 3.300 2.460 2.347 2.674 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
186 1 40 THR HA 1 40 THR MG 3.000 . 4.800 2.512 2.306 2.725 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
187 1 41 ARG H 1 41 ARG HB3 3.000 . 3.300 2.645 2.358 2.970 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
188 1 41 ARG H 1 41 ARG HB2 3.000 . 3.300 2.682 2.277 3.139 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
189 1 41 ARG H 1 41 ARG QG 4.000 . 6.000 4.022 3.871 4.181 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
190 1 41 ARG H 1 41 ARG QD 5.000 2.500 7.000 4.555 4.154 5.195 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
191 1 41 ARG HA 1 41 ARG HB2 2.500 . 2.800 2.535 2.379 2.661 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
192 1 41 ARG HA 1 41 ARG QG 3.000 . 4.300 2.297 2.218 2.468 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
193 1 41 ARG HA 1 41 ARG QD 4.000 . 6.000 3.851 2.386 4.129 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
194 1 41 ARG HB2 1 41 ARG QD 3.000 . 4.300 2.642 2.157 3.424 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
195 1 41 ARG HB2 1 41 ARG HE 5.000 2.500 6.000 3.900 2.489 5.174 0.011 6 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
196 1 42 GLU H 1 42 GLU HA 3.000 . 3.300 2.902 2.782 2.985 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
197 1 42 GLU H 1 42 GLU HB3 4.000 . 5.000 3.295 2.167 3.711 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
198 1 42 GLU H 1 42 GLU HB2 3.000 . 3.300 2.477 2.096 3.555 0.255 47 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
199 1 42 GLU H 1 42 GLU QG 5.000 2.500 7.000 2.982 1.801 4.064 0.699 12 6 "[ . 1 + . * . 3 .* 4- .* * 5 . ]" 1
200 1 42 GLU HA 1 42 GLU HB3 3.000 . 3.300 2.673 2.268 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
201 1 42 GLU HA 1 42 GLU HB2 3.000 . 3.300 2.858 2.306 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
202 1 42 GLU HA 1 42 GLU QG 3.000 . 4.300 2.438 2.155 3.421 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
203 1 43 ASP H 1 43 ASP QB 3.000 . 4.300 2.431 2.171 2.917 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
204 1 43 ASP HA 1 43 ASP HB3 3.000 . 3.300 2.561 2.309 2.673 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
205 1 43 ASP HA 1 43 ASP HB2 3.000 . 3.300 3.010 2.982 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
206 1 44 VAL H 1 44 VAL HB 2.500 . 2.800 2.596 2.316 2.808 0.008 24 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
207 1 44 VAL H 1 44 VAL MG1 4.000 . 6.500 3.778 3.719 3.834 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
208 1 44 VAL H 1 44 VAL MG2 3.000 . 4.800 2.164 1.773 2.796 0.027 24 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
209 1 44 VAL HA 1 44 VAL HB 3.000 . 3.300 3.022 2.999 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
210 1 44 VAL HA 1 44 VAL MG1 3.000 . 4.800 2.296 2.205 2.496 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
211 1 44 VAL HA 1 44 VAL MG2 3.000 . 4.800 2.404 2.237 2.559 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
212 1 45 GLU H 1 45 GLU HB3 4.000 . 5.000 2.797 2.153 3.611 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
213 1 45 GLU H 1 45 GLU HB2 3.000 . 3.300 2.527 2.085 3.554 0.254 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
214 1 45 GLU H 1 45 GLU QG 4.000 . 6.000 3.610 1.691 4.083 0.109 50 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
215 1 45 GLU HA 1 45 GLU QG 3.000 . 4.300 2.425 2.142 3.411 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
216 1 46 LYS H 1 46 LYS QB 3.000 . 4.300 2.313 2.095 2.849 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
217 1 47 HIS H 1 47 HIS HA 3.000 . 3.300 2.952 2.875 2.994 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
218 1 47 HIS H 1 47 HIS HB3 3.000 . 3.300 2.848 2.197 3.164 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
219 1 47 HIS H 1 47 HIS HB2 4.000 . 5.000 2.768 2.252 3.593 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
220 1 47 HIS HA 1 47 HIS HB3 3.000 . 3.300 2.999 2.980 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
221 1 47 HIS HA 1 47 HIS HB2 3.000 . 3.300 2.590 2.301 2.669 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
222 1 47 HIS HA 1 47 HIS HD2 5.000 2.500 6.000 4.213 3.539 4.584 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
223 1 47 HIS HB3 1 47 HIS HD2 4.000 . 5.000 2.778 2.720 3.000 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
224 1 47 HIS HB2 1 47 HIS HD2 4.000 . 5.000 3.834 3.668 3.982 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
225 1 48 LEU H 1 48 LEU HA 3.000 . 3.300 2.879 2.766 2.975 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
226 1 48 LEU H 1 48 LEU HB3 4.000 . 5.000 3.582 3.520 3.692 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
227 1 48 LEU H 1 48 LEU HB2 3.000 . 3.300 2.338 2.195 2.761 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
228 1 48 LEU H 1 48 LEU HG 4.000 . 5.000 2.723 1.814 3.297 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
229 1 48 LEU H 1 48 LEU MD1 4.000 . 6.500 3.317 2.892 3.779 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
230 1 48 LEU H 1 48 LEU MD2 4.000 . 6.500 3.952 2.599 4.302 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
231 1 48 LEU HA 1 48 LEU HG 4.000 . 5.000 2.494 2.332 3.364 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
232 1 48 LEU HA 1 48 LEU MD1 4.000 . 6.500 3.751 3.712 3.847 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
233 1 48 LEU HA 1 48 LEU MD2 2.500 . 4.300 2.280 2.114 2.410 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
234 1 48 LEU HB3 1 48 LEU MD1 3.000 . 4.800 2.570 2.308 2.691 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
235 1 48 LEU HB3 1 48 LEU MD2 3.000 . 4.800 2.212 2.170 2.356 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
236 1 48 LEU HB2 1 48 LEU MD1 2.500 . 4.300 2.224 2.177 2.427 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
237 1 49 ALA H 1 49 ALA MB 3.000 . 4.800 2.427 2.051 2.874 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
238 1 50 LYS H 1 50 LYS HA 3.000 . 3.300 2.914 2.776 2.989 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
239 1 51 ALA H 1 51 ALA HA 3.000 . 3.300 2.896 2.772 2.969 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 1
240 1 51 ALA H 1 51 ALA MB 3.000 . 4.800 2.395 2.044 2.826 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 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 44
_Distance_constraint_stats_list.Viol_count 113
_Distance_constraint_stats_list.Viol_total 83.119
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0040
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0131
_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 16 ILE 0.136 0.039 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 23 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 29 ALA 0.063 0.063 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 30 ILE 1.257 0.098 36 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 32 GLY 0.028 0.009 32 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 39 LEU 0.028 0.009 32 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 40 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 41 ARG 0.136 0.039 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 43 ASP 0.013 0.013 27 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 44 VAL 0.679 0.034 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 47 HIS 0.628 0.098 36 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 48 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
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 16 ILE MD 1 40 THR HA 3.000 . 4.800 3.644 2.718 4.026 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
2 1 16 ILE MD 1 41 ARG H 4.000 . 6.500 3.844 2.519 5.162 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
3 1 16 ILE HG13 1 41 ARG HA 4.000 . 5.000 4.381 3.330 5.039 0.039 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
4 1 16 ILE MD 1 41 ARG HA 4.000 . 6.500 3.799 2.495 5.161 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
5 1 19 LEU MD1 1 48 LEU MD1 3.000 . 6.300 3.924 3.193 4.264 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
6 1 19 LEU MD2 1 44 VAL MG1 4.000 . 8.000 3.010 1.955 4.324 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
7 1 19 LEU MD2 1 44 VAL MG2 4.000 . 8.000 3.883 2.396 5.047 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
8 1 20 LEU MD2 1 44 VAL MG2 3.000 . 6.300 2.972 2.193 3.952 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
9 1 23 HIS HB3 1 48 LEU MD2 3.000 . 4.800 3.029 2.228 3.957 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
10 1 23 HIS HB2 1 48 LEU MD2 4.000 . 6.500 3.491 2.455 4.596 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
11 1 23 HIS HD2 1 48 LEU MD1 4.000 . 6.500 3.266 2.509 4.520 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
12 1 23 HIS HD2 1 48 LEU MD2 4.000 . 6.500 3.392 2.208 4.600 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
13 1 23 HIS HE1 1 48 LEU MD1 5.000 2.500 7.500 4.719 2.548 6.130 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
14 1 23 HIS HE1 1 48 LEU MD2 4.000 . 6.500 4.254 2.926 5.319 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
15 1 25 LEU MD1 1 47 HIS HD2 4.000 . 6.500 2.934 2.194 4.235 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
16 1 25 LEU MD2 1 47 HIS HD2 3.000 . 4.800 2.630 2.065 3.767 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
17 1 25 LEU MD1 1 47 HIS HB3 5.000 2.500 7.500 3.831 2.585 5.260 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
18 1 27 ALA H 1 39 LEU MD2 4.000 . 6.500 4.841 3.813 5.418 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
19 1 29 ALA MB 1 47 HIS HE1 5.000 2.500 7.000 4.217 2.437 5.542 0.063 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
20 1 30 ILE MG 1 43 ASP HB3 3.000 . 4.800 2.383 2.028 2.808 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
21 1 30 ILE MG 1 43 ASP HB2 4.000 . 6.500 3.320 2.348 4.178 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
22 1 30 ILE HG13 1 43 ASP HB3 5.000 2.500 6.000 5.371 4.562 6.013 0.013 27 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
23 1 30 ILE HG12 1 44 VAL HA 4.000 . 5.000 4.977 4.749 5.034 0.034 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
24 1 30 ILE HG13 1 44 VAL HA 3.000 . 3.300 3.287 3.085 3.329 0.029 51 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
25 1 30 ILE HG13 1 44 VAL MG2 3.000 . 4.800 3.007 2.273 3.827 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
26 1 30 ILE MG 1 44 VAL HA 3.000 . 4.800 2.593 2.284 3.333 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
27 1 30 ILE HG13 1 47 HIS HB3 4.000 . 5.000 4.308 3.524 5.016 0.016 23 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
28 1 30 ILE HG13 1 47 HIS HB2 4.000 . 5.000 4.078 2.331 5.004 0.004 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
29 1 30 ILE HG13 1 47 HIS HD2 4.000 . 5.000 4.806 3.770 5.098 0.098 36 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
30 1 30 ILE HG13 1 47 HIS HE1 5.000 2.500 6.000 5.811 3.880 6.038 0.038 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
31 1 30 ILE MG 1 47 HIS HB3 4.000 . 6.500 4.399 2.768 5.253 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
32 1 30 ILE MG 1 47 HIS HB2 4.000 . 6.500 3.547 2.301 4.474 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
33 1 30 ILE MG 1 47 HIS HE1 5.000 2.500 7.500 5.624 4.290 6.228 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
34 1 30 ILE MD 1 47 HIS HB3 4.000 . 6.500 3.295 2.396 3.881 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
35 1 30 ILE MD 1 47 HIS HE1 5.000 2.500 7.500 3.185 2.768 3.770 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
36 1 32 GLY HA3 1 39 LEU HA 3.000 . 3.300 2.811 2.344 3.307 0.007 8 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
37 1 32 GLY HA2 1 39 LEU HA 3.000 . 3.300 2.920 2.345 3.309 0.009 32 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
38 1 32 GLY HA3 1 39 LEU QD 4.000 . 7.700 2.788 2.280 4.013 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
39 1 32 GLY HA2 1 39 LEU MD1 4.000 . 6.500 2.660 2.236 3.187 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
40 1 32 GLY HA2 1 39 LEU MD2 4.000 . 6.500 5.032 4.377 5.471 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
41 1 32 GLY HA2 1 40 THR MG 4.000 . 6.500 4.639 3.549 5.319 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
42 1 34 GLY H 1 40 THR MG 3.000 . 4.800 3.493 2.252 3.956 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
43 1 34 GLY HA3 1 40 THR MG 3.000 . 4.800 2.806 2.046 3.987 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 2
44 1 34 GLY HA2 1 40 THR MG 3.000 . 4.800 3.061 2.209 4.064 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 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 102
_Distance_constraint_stats_list.Viol_count 156
_Distance_constraint_stats_list.Viol_total 239.685
_Distance_constraint_stats_list.Viol_max 0.341
_Distance_constraint_stats_list.Viol_rms 0.0084
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0274
_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 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 12 LEU 0.243 0.051 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 13 SER 1.320 0.129 34 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 14 PRO 0.023 0.023 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 16 ILE 2.149 0.129 34 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 17 ARG 0.023 0.023 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 18 ARG 0.006 0.006 40 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 19 LEU 0.741 0.084 51 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 20 LEU 0.128 0.033 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 22 GLU 0.080 0.027 24 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 23 HIS 0.209 0.033 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 25 LEU 0.142 0.044 36 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 26 ASP 1.137 0.341 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 27 ALA 0.321 0.056 53 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 28 SER 1.137 0.341 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 30 ILE 0.463 0.056 53 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 33 THR 0.054 0.043 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 34 GLY 0.046 0.046 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 35 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 37 GLY 0.054 0.043 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 38 ARG 0.046 0.046 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 39 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 40 THR 0.033 0.012 22 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 41 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 42 GLU 0.035 0.014 8 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 43 ASP 0.033 0.012 22 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 44 VAL 0.055 0.014 8 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 45 GLU 0.031 0.031 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 47 HIS 0.020 0.011 3 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 48 LEU 0.031 0.031 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
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 SER QB 1 5 GLU H 4.000 . 6.000 3.948 2.040 5.505 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
2 1 3 SER H 1 6 GLU QB 4.000 . 6.000 4.605 2.354 5.404 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
3 1 12 LEU HA 1 16 ILE HB 5.000 2.500 6.000 5.212 4.030 6.028 0.028 14 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
4 1 12 LEU HB3 1 16 ILE HB 4.000 . 5.000 3.878 2.461 5.051 0.051 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
5 1 13 SER HA 1 15 ALA H 4.000 . 5.000 3.995 3.278 4.663 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
6 1 13 SER H 1 16 ILE HB 4.000 . 5.000 3.142 2.513 4.020 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
7 1 13 SER H 1 16 ILE H 4.000 . 5.000 4.293 3.538 5.003 0.003 29 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
8 1 13 SER HA 1 16 ILE HB 4.000 . 5.000 4.883 4.362 5.129 0.129 34 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
9 1 14 PRO HA 1 17 ARG H 4.000 . 5.000 4.429 3.594 5.023 0.023 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
10 1 15 ALA HA 1 17 ARG H 4.000 . 5.000 3.451 3.054 4.293 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
11 1 15 ALA HA 1 18 ARG H 4.000 . 5.000 3.158 2.670 4.078 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
12 1 16 ILE HA 1 19 LEU H 4.000 . 5.000 3.658 3.166 4.044 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
13 1 16 ILE HA 1 19 LEU HB3 3.000 . 3.300 3.220 2.563 3.384 0.084 51 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
14 1 16 ILE HA 1 19 LEU HB2 3.000 . 3.300 2.578 2.334 2.889 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
15 1 16 ILE HA 1 19 LEU MD1 3.000 . 4.800 3.610 3.087 3.851 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
16 1 17 ARG HA 1 20 LEU H 5.000 2.500 6.000 4.279 3.595 4.872 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
17 1 17 ARG HA 1 20 LEU QB 4.000 . 6.000 4.576 3.694 5.212 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
18 1 18 ARG HA 1 21 ALA H 4.000 . 5.000 3.314 2.785 4.241 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
19 1 18 ARG HA 1 21 ALA MB 3.000 . 4.800 2.814 2.294 3.493 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
20 1 18 ARG HA 1 22 GLU H 4.000 . 5.000 4.473 3.644 5.006 0.006 40 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
21 1 19 LEU H 1 21 ALA H 5.000 2.500 6.000 3.962 3.297 4.784 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
22 1 19 LEU HA 1 22 GLU H 4.000 . 5.000 3.484 3.020 4.008 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
23 1 19 LEU HA 1 22 GLU HB3 3.000 . 3.300 3.002 2.380 3.327 0.027 24 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
24 1 19 LEU HA 1 23 HIS HD2 4.000 . 5.000 4.073 2.898 4.466 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
25 1 19 LEU HG 1 23 HIS HD2 4.000 . 5.000 2.391 2.334 2.607 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
26 1 19 LEU MD1 1 23 HIS HD2 3.000 . 4.800 3.620 2.301 4.014 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
27 1 19 LEU MD2 1 23 HIS HD2 4.000 . 6.500 3.229 2.642 3.986 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
28 1 19 LEU HA 1 23 HIS HE1 5.000 2.500 6.000 5.687 4.671 6.030 0.030 26 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
29 1 19 LEU HG 1 23 HIS HE1 5.000 2.500 6.000 5.067 4.206 6.000 0.000 23 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
30 1 19 LEU MD1 1 23 HIS HE1 4.000 . 6.500 4.412 3.601 4.991 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
31 1 19 LEU MD2 1 23 HIS HE1 5.000 2.500 7.500 5.700 4.325 6.206 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
32 1 20 LEU HA 1 23 HIS HB3 5.000 2.500 6.000 5.690 4.791 6.033 0.033 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
33 1 20 LEU HA 1 23 HIS HB2 4.000 . 5.000 3.946 3.043 4.304 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
34 1 20 LEU HA 1 23 HIS HD2 5.000 2.500 6.000 4.005 2.966 4.964 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
35 1 20 LEU HA 1 25 LEU MD1 4.000 . 6.500 4.186 2.259 5.294 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
36 1 20 LEU HA 1 25 LEU HB2 4.000 . 5.000 3.653 2.543 4.793 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
37 1 20 LEU MD2 1 25 LEU HB3 3.000 . 4.800 3.591 2.704 4.023 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
38 1 20 LEU MD2 1 25 LEU HB2 3.000 . 4.800 2.934 2.262 3.690 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
39 1 21 ALA HA 1 24 ASN H 5.000 2.500 6.000 3.359 2.553 4.161 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
40 1 22 GLU HA 1 24 ASN H 5.000 2.500 6.000 4.243 3.615 4.900 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
41 1 23 HIS HB3 1 25 LEU HG 4.000 . 5.000 3.549 2.617 4.463 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
42 1 23 HIS HB2 1 25 LEU HG 4.000 . 5.000 3.247 2.327 4.665 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
43 1 23 HIS HB2 1 25 LEU HB2 5.000 2.500 6.000 3.534 2.725 4.916 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
44 1 23 HIS HB3 1 25 LEU MD1 4.000 . 6.500 2.729 2.265 3.435 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
45 1 23 HIS HB2 1 25 LEU MD1 4.000 . 6.500 2.398 2.081 3.215 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
46 1 25 LEU HB3 1 30 ILE HG13 4.000 . 5.000 4.562 3.668 5.010 0.010 1 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
47 1 25 LEU HB3 1 30 ILE HG12 4.000 . 5.000 4.633 3.728 5.044 0.044 36 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
48 1 25 LEU HB2 1 30 ILE HG13 5.000 2.500 6.000 5.646 4.730 6.014 0.014 43 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
49 1 25 LEU MD1 1 30 ILE HG13 4.000 . 6.500 4.865 4.194 5.197 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
50 1 26 ASP HA 1 28 SER H 5.000 2.500 6.000 3.470 2.972 4.085 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
51 1 26 ASP QB 1 28 SER H 5.000 2.500 7.000 2.929 2.159 4.039 0.341 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
52 1 26 ASP HB3 1 29 ALA MB 4.000 . 6.500 4.053 2.402 5.293 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
53 1 26 ASP HB2 1 29 ALA MB 4.000 . 6.500 3.795 2.276 5.210 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
54 1 27 ALA HA 1 29 ALA H 5.000 2.500 6.000 3.657 3.214 4.185 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
55 1 27 ALA HA 1 30 ILE HB 4.000 . 5.000 2.748 2.336 3.590 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
56 1 27 ALA HA 1 30 ILE HG13 3.000 . 3.300 3.260 2.721 3.356 0.056 53 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
57 1 27 ALA HA 1 30 ILE HG12 4.000 . 5.000 2.634 2.348 3.767 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
58 1 27 ALA HA 1 30 ILE MD 5.000 2.800 7.500 4.232 4.003 4.758 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
59 1 27 ALA MB 1 30 ILE HG13 5.000 2.500 7.500 4.367 3.882 4.637 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
60 1 28 SER H 1 30 ILE H 4.000 . 5.000 4.079 3.797 4.656 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
61 1 28 SER HA 1 30 ILE H 4.000 . 5.000 4.250 3.732 4.989 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
62 1 32 GLY HA2 1 34 GLY H 5.000 2.500 6.000 3.920 2.863 5.264 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
63 1 33 THR HA 1 37 GLY HA3 5.000 2.500 6.000 5.077 3.949 6.043 0.043 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
64 1 33 THR HA 1 37 GLY HA2 5.000 2.500 6.000 3.454 2.492 4.674 0.008 6 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
65 1 33 THR H 1 38 ARG H 3.500 2.500 23.500 5.672 4.143 7.575 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
66 1 34 GLY H 1 38 ARG H 3.500 2.500 23.500 3.795 2.454 6.192 0.046 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
67 1 34 GLY QA 1 38 ARG HB3 4.000 . 6.000 3.919 2.322 5.059 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
68 1 34 GLY QA 1 38 ARG HB2 4.000 . 6.000 3.585 2.296 5.075 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
69 1 35 VAL H 1 40 THR MG 4.000 . 6.500 4.045 2.049 5.305 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
70 1 35 VAL MG1 1 38 ARG QD 5.000 2.500 8.500 5.339 3.346 6.306 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
71 1 39 LEU HA 1 43 ASP HB2 5.000 2.500 6.000 4.299 3.538 5.022 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
72 1 39 LEU MD1 1 43 ASP HB3 4.000 . 6.500 3.079 2.380 4.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
73 1 39 LEU MD1 1 43 ASP HB2 4.000 . 6.500 2.703 2.086 4.274 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
74 1 39 LEU MD2 1 43 ASP HB3 4.000 . 6.500 5.044 4.118 5.363 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
75 1 39 LEU MD2 1 43 ASP HB2 4.000 . 6.500 4.578 3.692 5.242 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
76 1 39 LEU MD1 1 44 VAL HB 4.000 . 6.500 4.966 4.375 5.359 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
77 1 40 THR HA 1 42 GLU H 5.000 2.500 6.000 4.471 3.813 5.300 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
78 1 40 THR HB 1 42 GLU H 4.000 . 5.000 3.036 2.408 3.897 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
79 1 40 THR H 1 43 ASP H 5.000 2.500 6.000 4.385 3.368 5.288 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
80 1 40 THR H 1 43 ASP HB3 4.000 . 5.000 4.514 3.244 5.012 0.012 22 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
81 1 40 THR H 1 43 ASP HB2 4.000 . 5.000 3.244 2.167 4.115 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
82 1 41 ARG H 1 43 ASP H 5.000 2.500 6.000 4.009 3.152 4.512 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
83 1 41 ARG HA 1 44 VAL H 5.000 2.500 6.000 3.424 2.956 4.316 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
84 1 41 ARG HA 1 44 VAL HB 4.000 . 5.000 3.552 2.557 4.909 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
85 1 41 ARG HA 1 44 VAL MG2 3.000 . 4.800 3.446 2.503 3.916 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
86 1 42 GLU HA 1 44 VAL H 4.000 . 5.000 4.598 3.762 5.014 0.014 8 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
87 1 42 GLU HA 1 45 GLU H 4.000 . 5.000 3.849 3.226 4.447 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
88 1 43 ASP H 1 45 GLU H 5.000 2.500 6.000 3.378 2.760 4.020 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
89 1 43 ASP HA 1 46 LYS H 4.000 . 5.000 4.112 3.397 4.851 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
90 1 43 ASP HA 1 46 LYS QB 4.000 . 6.000 3.949 2.617 5.362 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
91 1 44 VAL HA 1 47 HIS H 4.000 . 5.000 3.877 3.129 4.789 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
92 1 44 VAL HA 1 47 HIS HA 5.000 2.500 6.000 5.400 4.888 5.927 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
93 1 44 VAL HA 1 47 HIS HB3 4.000 . 5.000 3.238 2.436 4.091 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
94 1 44 VAL HA 1 47 HIS HB2 4.000 . 5.000 3.044 2.378 3.999 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
95 1 44 VAL HA 1 47 HIS HD2 5.000 2.500 6.000 5.346 3.731 6.011 0.011 3 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
96 1 44 VAL MG1 1 48 LEU MD1 3.000 . 6.300 2.914 1.980 4.083 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
97 1 45 GLU HA 1 48 LEU H 4.000 . 5.000 3.559 3.052 4.495 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
98 1 45 GLU HA 1 48 LEU HB2 4.000 . 5.000 3.399 2.362 4.808 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
99 1 45 GLU HA 1 48 LEU HG 5.000 2.500 6.000 4.280 2.469 5.506 0.031 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
100 1 45 GLU HA 1 48 LEU MD1 3.000 . 4.800 2.749 2.251 3.809 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
101 1 45 GLU QG 1 48 LEU MD1 4.000 . 7.500 3.963 2.398 5.499 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 3
102 1 46 LYS H 1 48 LEU H 5.000 2.500 6.000 4.528 3.974 5.012 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 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 169
_Distance_constraint_stats_list.Viol_count 341
_Distance_constraint_stats_list.Viol_total 1188.537
_Distance_constraint_stats_list.Viol_max 0.708
_Distance_constraint_stats_list.Viol_rms 0.0252
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0622
_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 TYR 1.050 0.193 43 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 2 ALA 1.983 0.193 43 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 3 SER 2.631 0.194 13 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 4 LEU 1.871 0.194 13 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 5 GLU 0.176 0.082 30 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 6 GLU 0.002 0.002 10 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 7 GLN 0.757 0.136 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 8 ASN 0.757 0.136 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 9 ASN 0.052 0.035 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 10 ASP 1.079 0.191 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 11 ALA 1.511 0.191 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 12 LEU 0.771 0.094 14 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 13 SER 0.286 0.053 50 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 14 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 15 ALA 0.213 0.033 33 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 16 ILE 0.701 0.114 43 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 17 ARG 0.514 0.114 43 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 18 ARG 0.049 0.014 45 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 19 LEU 0.076 0.014 45 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 20 LEU 0.053 0.013 28 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 22 GLU 0.267 0.028 27 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 23 HIS 0.491 0.080 29 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 24 ASN 0.485 0.080 29 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 25 LEU 0.261 0.033 42 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 28 SER 0.162 0.031 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 29 ALA 0.480 0.166 26 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 30 ILE 1.086 0.195 5 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 31 LYS 0.774 0.195 5 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 32 GLY 0.019 0.013 50 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 33 THR 0.020 0.013 50 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 34 GLY 0.216 0.085 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 35 VAL 0.221 0.085 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 36 GLY 0.163 0.037 40 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 37 GLY 0.267 0.037 40 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 38 ARG 0.116 0.027 55 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 39 LEU 10.730 0.708 52 11 "[ - 1 .* *2* .* 3 ** *4 *. 5 + .*]"
1 40 THR 10.750 0.708 52 11 "[ - 1 .* *2* .* 3 ** *4 *. 5 + .*]"
1 41 ARG 0.021 0.020 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 42 GLU 0.001 0.001 19 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 43 ASP 0.073 0.029 44 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 44 VAL 0.103 0.029 44 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 45 GLU 0.031 0.014 50 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 46 LYS 0.048 0.031 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 47 HIS 0.167 0.031 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 48 LEU 0.119 0.030 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 49 ALA 0.423 0.093 17 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 50 LYS 0.423 0.093 17 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
1 51 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . ]"
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 TYR HA 1 2 ALA H 3.000 . 3.300 2.722 2.148 3.390 0.090 7 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
2 1 1 TYR QB 1 2 ALA H 4.000 . 6.000 3.091 1.707 3.957 0.093 13 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
3 1 1 TYR QD 1 2 ALA H 5.000 2.500 8.000 3.936 2.307 4.919 0.193 43 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
4 1 2 ALA H 1 3 SER H 4.000 . 5.000 3.949 1.785 4.685 0.015 28 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
5 1 2 ALA HA 1 3 SER H 3.000 . 3.300 2.564 2.148 3.398 0.098 29 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
6 1 2 ALA MB 1 3 SER H 4.000 . 6.500 2.872 1.696 3.720 0.104 3 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
7 1 3 SER HA 1 4 LEU H 3.000 . 3.300 2.914 2.190 3.494 0.194 13 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
8 1 3 SER QB 1 4 LEU H 4.000 . 6.000 2.589 1.709 4.055 0.091 54 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
9 1 4 LEU H 1 5 GLU H 4.000 . 5.000 2.875 1.761 4.605 0.039 4 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
10 1 4 LEU HA 1 5 GLU H 4.000 . 5.000 3.213 2.151 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
11 1 4 LEU QB 1 5 GLU H 4.000 . 6.000 2.939 1.718 3.926 0.082 30 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
12 1 5 GLU H 1 6 GLU H 4.000 . 5.000 3.396 1.798 4.656 0.002 10 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
13 1 6 GLU HA 1 7 GLN H 4.000 . 5.000 2.764 2.151 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
14 1 7 GLN H 1 8 ASN H 4.000 . 5.000 4.023 1.723 4.672 0.077 29 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
15 1 7 GLN HA 1 8 ASN H 3.000 . 3.300 2.567 2.152 3.436 0.136 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
16 1 7 GLN QB 1 8 ASN H 4.000 . 6.000 3.012 1.723 4.041 0.077 36 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
17 1 9 ASN H 1 10 ASP H 4.000 . 5.000 3.742 1.787 4.683 0.013 15 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
18 1 9 ASN HA 1 10 ASP H 4.000 . 5.000 2.702 2.151 3.567 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
19 1 9 ASN QB 1 10 ASP H 4.000 . 6.000 3.023 1.765 4.014 0.035 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
20 1 10 ASP H 1 11 ALA H 4.000 . 5.000 3.610 1.725 4.674 0.075 32 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
21 1 10 ASP HA 1 11 ALA H 3.000 . 3.300 2.651 2.153 3.491 0.191 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
22 1 10 ASP QB 1 11 ALA H 4.000 . 6.000 3.246 1.729 4.047 0.071 1 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
23 1 11 ALA H 1 12 LEU H 5.000 2.500 6.000 3.601 2.482 4.667 0.018 22 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
24 1 11 ALA MB 1 12 LEU H 3.000 . 4.800 2.390 1.706 3.718 0.094 14 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
25 1 11 ALA HA 1 12 LEU H 4.000 . 5.000 2.966 2.147 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
26 1 12 LEU HA 1 13 SER H 2.500 . 2.800 2.547 2.210 2.853 0.053 50 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
27 1 12 LEU QB 1 13 SER H 4.000 . 6.000 2.260 1.769 3.032 0.031 14 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
28 1 12 LEU QD 1 13 SER H 3.000 . 5.700 3.181 1.788 3.661 0.012 31 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
29 1 13 SER H 1 14 PRO HD3 3.500 2.500 23.500 4.765 3.732 5.053 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
30 1 13 SER H 1 14 PRO HD2 3.500 2.500 23.500 4.905 4.676 5.044 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
31 1 13 SER HA 1 14 PRO HB3 5.000 2.500 6.000 5.377 5.248 5.543 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
32 1 13 SER HA 1 14 PRO QG 4.000 . 6.000 4.033 3.978 4.106 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
33 1 13 SER HA 1 14 PRO QD 3.000 . 4.300 2.085 2.040 2.156 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
34 1 13 SER QB 1 14 PRO QD 3.000 . 5.300 2.747 2.074 3.795 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
35 1 14 PRO HA 1 15 ALA H 4.000 . 5.000 3.469 3.287 3.561 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
36 1 14 PRO HB3 1 15 ALA H 4.000 . 5.000 4.228 3.849 4.542 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
37 1 14 PRO HB2 1 15 ALA H 4.000 . 5.000 3.176 2.569 3.762 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
38 1 14 PRO QG 1 15 ALA H 5.000 2.500 7.000 3.281 2.633 4.002 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
39 1 14 PRO QD 1 15 ALA H 4.000 . 6.000 2.755 2.630 2.957 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
40 1 15 ALA H 1 16 ILE H 2.500 . 2.800 2.575 1.996 2.833 0.033 33 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
41 1 15 ALA HA 1 16 ILE H 4.000 . 5.000 3.321 2.992 3.544 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
42 1 15 ALA MB 1 16 ILE H 4.000 . 6.500 3.164 2.535 3.577 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
43 1 16 ILE H 1 17 ARG H 2.500 . 2.800 2.662 2.215 2.834 0.034 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
44 1 16 ILE HA 1 17 ARG H 4.000 . 5.000 3.444 3.232 3.556 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
45 1 16 ILE HB 1 17 ARG H 4.000 . 5.000 3.960 3.744 4.205 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
46 1 16 ILE MG 1 17 ARG H 4.000 . 6.500 2.174 1.718 2.891 0.082 51 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
47 1 16 ILE MG 1 17 ARG HA 4.000 . 6.500 3.211 3.035 3.440 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
48 1 16 ILE MG 1 17 ARG HE 5.000 2.500 7.500 4.316 2.386 5.619 0.114 43 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
49 1 17 ARG H 1 18 ARG H 2.500 . 2.800 2.500 2.235 2.813 0.013 53 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
50 1 17 ARG HA 1 18 ARG H 4.000 . 5.000 3.536 3.423 3.569 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
51 1 18 ARG H 1 19 LEU H 2.500 . 2.800 2.560 2.134 2.814 0.014 45 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
52 1 18 ARG HA 1 19 LEU H 4.000 . 5.000 3.273 2.952 3.488 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
53 1 18 ARG HB2 1 19 LEU H 4.000 . 5.000 3.481 2.856 4.077 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
54 1 19 LEU H 1 20 LEU H 2.500 . 2.800 2.595 2.175 2.813 0.013 28 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
55 1 19 LEU HA 1 20 LEU H 4.000 . 5.000 3.511 3.339 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
56 1 19 LEU MD1 1 20 LEU H 5.000 2.500 7.500 4.788 4.472 5.014 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
57 1 20 LEU H 1 21 ALA H 3.000 . 3.300 2.561 2.189 2.815 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
58 1 20 LEU QB 1 21 ALA H 3.000 . 4.800 2.758 2.139 3.328 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
59 1 20 LEU HA 1 21 ALA H 4.000 . 5.000 3.481 3.293 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
60 1 21 ALA H 1 22 GLU H 2.500 . 2.800 2.415 2.081 2.769 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
61 1 21 ALA MB 1 22 GLU H 3.000 . 4.800 2.973 2.280 3.308 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
62 1 21 ALA MB 1 22 GLU HA 4.000 . 6.500 3.882 3.658 4.044 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
63 1 22 GLU H 1 23 HIS H 3.000 . 3.300 2.468 2.132 2.929 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
64 1 22 GLU H 1 23 HIS HD2 5.000 2.500 6.000 4.838 3.431 5.469 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
65 1 22 GLU HA 1 23 HIS H 4.000 . 5.000 3.504 3.282 3.551 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
66 1 22 GLU HB3 1 23 HIS H 5.000 2.500 6.000 2.693 2.472 3.516 0.028 27 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
67 1 22 GLU HB3 1 23 HIS HD2 4.000 . 5.000 3.766 2.529 4.206 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
68 1 22 GLU HB2 1 23 HIS HD2 5.000 2.500 6.000 5.320 3.892 5.797 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
69 1 22 GLU QG 1 23 HIS HD2 5.000 2.500 7.000 5.026 3.532 5.979 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
70 1 22 GLU HB3 1 23 HIS HE1 5.000 2.500 6.000 3.904 3.050 5.087 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
71 1 22 GLU HB2 1 23 HIS HE1 5.000 2.500 6.000 5.279 4.319 5.996 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
72 1 23 HIS H 1 24 ASN H 3.000 . 3.300 2.156 1.720 2.590 0.080 29 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
73 1 23 HIS H 1 24 ASN QD 5.000 2.500 7.000 5.429 3.612 6.244 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
74 1 23 HIS HA 1 24 ASN H 4.000 . 5.000 3.318 3.056 3.511 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
75 1 23 HIS HD2 1 24 ASN H 5.000 2.500 6.000 5.158 3.897 5.910 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
76 1 24 ASN H 1 25 LEU H 4.000 . 5.000 3.100 2.524 3.671 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
77 1 24 ASN HA 1 25 LEU H 2.500 . 2.800 2.528 2.200 2.833 0.033 42 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
78 1 25 LEU HA 1 26 ASP H 2.500 . 2.800 2.243 2.149 2.531 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
79 1 25 LEU HB3 1 26 ASP H 4.000 . 5.000 3.118 2.209 4.151 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
80 1 25 LEU HB2 1 26 ASP H 4.000 . 5.000 4.172 3.601 4.591 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
81 1 25 LEU MD2 1 26 ASP H 4.000 . 6.500 3.039 2.316 3.874 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
82 1 26 ASP H 1 27 ALA H 5.000 2.500 6.000 4.329 3.791 4.631 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
83 1 26 ASP HA 1 27 ALA H 2.500 . 2.800 2.216 2.151 2.457 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
84 1 26 ASP HB3 1 27 ALA H 5.000 2.500 6.000 3.861 2.892 4.555 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
85 1 26 ASP HB2 1 27 ALA H 5.000 2.500 6.000 4.288 3.489 4.656 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
86 1 27 ALA H 1 28 SER H 3.000 . 3.300 2.640 2.252 2.911 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
87 1 27 ALA HA 1 28 SER H 4.000 . 5.000 3.415 3.214 3.552 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
88 1 27 ALA MB 1 28 SER H 3.000 . 4.800 2.984 2.420 3.369 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
89 1 28 SER H 1 29 ALA H 2.500 . 2.800 2.717 2.380 2.815 0.015 47 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
90 1 28 SER HA 1 29 ALA H 4.000 . 5.000 3.476 3.388 3.548 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
91 1 28 SER QB 1 29 ALA H 5.000 2.500 7.000 3.027 2.469 3.642 0.031 38 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
92 1 29 ALA H 1 30 ILE H 3.000 . 3.300 2.337 2.033 2.611 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
93 1 29 ALA HA 1 30 ILE H 4.000 . 5.000 3.463 3.314 3.563 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
94 1 29 ALA MB 1 30 ILE H 4.000 . 6.500 2.828 2.401 3.205 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
95 1 29 ALA MB 1 30 ILE HG13 4.000 . 6.500 4.587 4.325 4.848 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
96 1 29 ALA MB 1 30 ILE HG12 4.000 . 6.500 3.192 2.956 3.524 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
97 1 29 ALA MB 1 30 ILE MD 5.000 2.500 9.000 2.800 2.334 4.343 0.166 26 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
98 1 30 ILE H 1 31 LYS H 4.000 . 5.000 4.534 3.999 4.679 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
99 1 30 ILE HA 1 31 LYS H 2.500 . 2.800 2.256 2.144 2.623 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
100 1 30 ILE MG 1 31 LYS H 3.000 . 4.800 2.307 1.605 3.463 0.195 5 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
101 1 31 LYS HA 1 32 GLY H 2.500 . 2.800 2.298 2.149 2.806 0.006 55 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
102 1 32 GLY H 1 33 THR H 3.500 2.500 23.500 4.116 2.487 4.658 0.013 50 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
103 1 32 GLY HA3 1 33 THR H 4.000 . 5.000 3.275 2.632 3.563 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
104 1 32 GLY HA2 1 33 THR H 4.000 . 5.000 2.318 2.144 2.984 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
105 1 33 THR H 1 34 GLY H 4.000 . 5.000 2.697 1.799 3.606 0.001 41 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
106 1 33 THR HA 1 34 GLY H 4.000 . 5.000 3.138 2.317 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
107 1 33 THR HB 1 34 GLY H 5.000 2.500 6.000 3.929 2.497 4.594 0.003 9 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
108 1 33 THR MG 1 34 GLY H 4.000 . 6.500 4.096 3.513 4.402 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
109 1 34 GLY H 1 35 VAL H 5.000 2.500 6.000 4.591 4.313 4.685 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
110 1 34 GLY HA3 1 35 VAL H 2.500 . 2.800 2.526 2.278 2.806 0.006 29 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
111 1 34 GLY HA2 1 35 VAL H 2.500 . 2.800 2.633 2.371 2.885 0.085 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
112 1 35 VAL H 1 36 GLY H 5.000 2.500 6.000 3.679 2.493 4.668 0.007 8 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
113 1 35 VAL MG1 1 36 GLY H 3.000 . 4.800 3.306 2.064 4.002 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
114 1 35 VAL MG2 1 36 GLY H 4.000 . 6.500 4.086 3.514 4.362 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
115 1 36 GLY H 1 37 GLY H 3.000 . 3.300 2.443 1.763 3.331 0.037 40 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
116 1 36 GLY HA3 1 37 GLY H 4.000 . 5.000 3.259 2.574 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
117 1 36 GLY HA2 1 37 GLY H 4.000 . 5.000 3.142 2.288 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
118 1 37 GLY H 1 38 ARG H 3.000 . 3.300 2.291 1.773 3.186 0.027 55 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
119 1 38 ARG H 1 39 LEU H 5.000 2.500 6.000 4.506 3.911 4.684 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
120 1 38 ARG HA 1 39 LEU H 2.500 . 2.800 2.272 2.152 2.697 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
121 1 38 ARG HA 1 39 LEU HA 5.000 2.500 6.000 4.406 4.345 4.534 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
122 1 39 LEU H 1 40 THR H 5.000 2.500 6.000 4.466 3.935 4.681 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
123 1 39 LEU HA 1 40 THR H 2.500 . 2.800 2.200 2.150 2.373 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
124 1 39 LEU HA 1 40 THR MG 4.000 . 6.500 3.523 3.021 4.111 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
125 1 39 LEU QB 1 40 THR H 5.000 2.500 7.000 3.773 3.319 4.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
126 1 39 LEU MD1 1 40 THR H 5.000 2.500 7.500 2.661 1.792 3.962 0.708 52 11 "[ - 1 .* *2* .* 3 ** *4 *. 5 + .*]" 4
127 1 39 LEU MD2 1 40 THR H 5.000 2.500 7.500 4.409 3.383 5.277 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
128 1 40 THR HA 1 41 ARG H 3.000 . 3.300 2.731 2.287 3.320 0.020 52 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
129 1 40 THR HA 1 41 ARG HA 5.000 2.500 6.000 4.406 4.344 4.558 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
130 1 40 THR HB 1 41 ARG H 3.000 . 3.300 2.120 1.813 2.856 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
131 1 40 THR HB 1 41 ARG HA 5.000 2.500 6.000 4.796 4.440 5.222 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
132 1 40 THR MG 1 41 ARG H 4.000 . 6.500 3.677 3.266 4.102 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
133 1 41 ARG H 1 42 GLU H 3.000 . 3.300 2.257 1.799 2.586 0.001 19 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
134 1 41 ARG HA 1 42 GLU H 4.000 . 5.000 3.442 3.200 3.567 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
135 1 41 ARG HB3 1 42 GLU H 4.000 . 5.000 2.979 2.168 3.693 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
136 1 41 ARG QG 1 42 GLU H 5.000 2.500 7.000 4.054 3.459 4.438 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
137 1 42 GLU H 1 43 ASP H 3.000 . 3.300 2.682 2.179 3.236 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
138 1 42 GLU HA 1 43 ASP H 4.000 . 5.000 3.227 2.817 3.534 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
139 1 42 GLU HB3 1 43 ASP H 4.000 . 5.000 4.000 2.777 4.595 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
140 1 42 GLU HB2 1 43 ASP H 4.000 . 5.000 3.811 2.533 4.464 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
141 1 43 ASP H 1 44 VAL H 3.000 . 3.300 2.212 1.771 2.808 0.029 44 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
142 1 43 ASP HA 1 44 VAL H 4.000 . 5.000 3.525 3.407 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
143 1 43 ASP HB2 1 44 VAL H 3.000 . 3.300 2.656 2.155 3.213 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
144 1 43 ASP HB3 1 44 VAL H 4.000 . 5.000 3.468 2.756 4.004 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
145 1 43 ASP HB3 1 44 VAL HA 5.000 2.500 6.000 4.324 3.925 4.890 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
146 1 43 ASP HB3 1 44 VAL MG2 4.000 . 6.500 3.593 3.012 4.489 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
147 1 43 ASP HB2 1 44 VAL MG2 4.000 . 6.500 3.091 2.656 3.623 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
148 1 44 VAL H 1 45 GLU H 2.500 . 2.800 2.441 2.129 2.801 0.001 6 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
149 1 44 VAL HA 1 45 GLU H 4.000 . 5.000 3.456 3.355 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
150 1 44 VAL HB 1 45 GLU H 3.000 . 3.300 2.932 2.225 3.314 0.014 50 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
151 1 44 VAL MG1 1 45 GLU H 4.000 . 6.500 3.782 3.027 4.186 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
152 1 44 VAL MG2 1 45 GLU H 4.000 . 6.500 3.816 3.437 4.167 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
153 1 45 GLU H 1 46 LYS H 3.000 . 3.300 2.780 2.319 3.205 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
154 1 45 GLU HA 1 46 LYS H 4.000 . 5.000 3.536 3.444 3.568 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
155 1 45 GLU HB3 1 46 LYS H 4.000 . 5.000 2.692 1.880 3.954 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
156 1 45 GLU HB2 1 46 LYS H 4.000 . 5.000 3.527 2.079 4.196 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
157 1 46 LYS H 1 47 HIS H 3.000 . 3.300 2.849 2.368 3.331 0.031 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
158 1 46 LYS HA 1 47 HIS H 4.000 . 5.000 3.174 2.742 3.508 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
159 1 46 LYS QB 1 47 HIS H 4.000 . 6.000 3.446 2.715 3.971 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
160 1 47 HIS H 1 48 LEU H 3.000 . 3.300 2.168 1.770 2.899 0.030 37 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
161 1 47 HIS HA 1 48 LEU H 4.000 . 5.000 3.466 3.120 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
162 1 47 HIS HB3 1 48 LEU H 4.000 . 5.000 2.847 1.972 3.809 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
163 1 47 HIS HB2 1 48 LEU H 4.000 . 5.000 3.800 3.373 4.418 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
164 1 47 HIS HD2 1 48 LEU HA 5.000 2.500 6.000 4.261 2.498 5.255 0.002 39 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
165 1 48 LEU H 1 49 ALA H 4.000 . 5.000 3.554 2.281 4.685 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
166 1 48 LEU HB2 1 49 ALA H 4.000 . 5.000 3.425 1.978 4.589 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
167 1 48 LEU HA 1 49 ALA H 4.000 . 5.000 2.919 2.151 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
168 1 49 ALA MB 1 50 LYS H 4.000 . 6.500 2.630 1.707 3.672 0.093 17 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
169 1 50 LYS HA 1 51 ALA H 4.000 . 5.000 2.853 2.149 3.563 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . ]" 4
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