NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382069 |
1jc6   |
5050 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jc6
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 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 7 CYS 0.000 0.000 . 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 32 CYS 0.000 0.000 . 0 "[ . 1]"
1 40 CYS 0.000 0.000 . 0 "[ . 1]"
1 53 CYS 0.000 0.000 . 0 "[ . 1]"
1 57 CYS 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 7 CYS SG 1 57 CYS SG 2.000 . 2.300 2.023 2.020 2.026 . 0 0 "[ . 1]" 1
2 1 16 CYS SG 1 40 CYS SG 2.000 . 2.300 2.020 2.019 2.022 . 0 0 "[ . 1]" 1
3 1 32 CYS SG 1 53 CYS SG 2.000 . 2.300 2.020 2.019 2.022 . 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 450
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 235.850
_Distance_constraint_stats_list.Viol_max 0.339
_Distance_constraint_stats_list.Viol_rms 0.0293
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0995
_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 ASN 0.000 0.000 . 0 "[ . 1]"
1 3 ARG 0.000 0.000 . 0 "[ . 1]"
1 4 PRO 0.155 0.055 10 0 "[ . 1]"
1 5 THR 0.155 0.055 10 0 "[ . 1]"
1 6 PHE 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 0.000 0.000 . 0 "[ . 1]"
1 8 ASN 0.000 0.000 . 0 "[ . 1]"
1 9 LEU 0.003 0.003 7 0 "[ . 1]"
1 10 LEU 0.003 0.003 7 0 "[ . 1]"
1 11 PRO 0.000 0.000 . 0 "[ . 1]"
1 12 GLU 0.000 0.000 . 0 "[ . 1]"
1 13 THR 0.375 0.067 3 0 "[ . 1]"
1 14 GLY 0.076 0.076 7 0 "[ . 1]"
1 15 ARG 0.076 0.076 7 0 "[ . 1]"
1 16 CYS 1.561 0.295 1 0 "[ . 1]"
1 17 ASN 1.561 0.295 1 0 "[ . 1]"
1 18 ALA 0.160 0.055 5 0 "[ . 1]"
1 19 LEU 0.246 0.055 5 0 "[ . 1]"
1 20 ILE 0.564 0.192 2 0 "[ . 1]"
1 21 PRO 0.000 0.000 . 0 "[ . 1]"
1 22 ALA 1.311 0.180 8 0 "[ . 1]"
1 23 PHE 2.512 0.210 1 0 "[ . 1]"
1 24 TYR 1.332 0.133 9 0 "[ . 1]"
1 25 TYR 2.879 0.232 2 0 "[ . 1]"
1 26 ASN 2.204 0.232 2 0 "[ . 1]"
1 27 SER 0.014 0.012 4 0 "[ . 1]"
1 28 HIS 0.000 0.000 . 0 "[ . 1]"
1 29 LEU 2.019 0.236 9 0 "[ . 1]"
1 30 HIS 2.033 0.236 9 0 "[ . 1]"
1 31 LYS 2.333 0.260 5 0 "[ . 1]"
1 32 CYS 2.335 0.260 5 0 "[ . 1]"
1 33 GLN 1.598 0.210 1 0 "[ . 1]"
1 34 LYS 0.648 0.119 9 0 "[ . 1]"
1 35 PHE 1.311 0.180 8 0 "[ . 1]"
1 36 ASN 1.788 0.218 7 0 "[ . 1]"
1 37 TYR 0.478 0.192 2 0 "[ . 1]"
1 38 GLY 0.006 0.006 5 0 "[ . 1]"
1 39 GLY 0.000 0.000 . 0 "[ . 1]"
1 40 CYS 0.346 0.081 5 0 "[ . 1]"
1 41 GLY 0.346 0.081 5 0 "[ . 1]"
1 42 GLY 0.000 0.000 . 0 "[ . 1]"
1 43 ASN 0.000 0.000 . 0 "[ . 1]"
1 44 ALA 0.023 0.012 7 0 "[ . 1]"
1 45 ASN 0.000 0.000 . 0 "[ . 1]"
1 46 ASN 0.023 0.012 7 0 "[ . 1]"
1 47 PHE 1.399 0.163 4 0 "[ . 1]"
1 48 LYS 0.000 0.000 . 0 "[ . 1]"
1 49 THR 3.325 0.339 9 0 "[ . 1]"
1 50 ILE 4.340 0.339 9 0 "[ . 1]"
1 51 ASP 1.240 0.160 7 0 "[ . 1]"
1 52 GLU 0.407 0.070 2 0 "[ . 1]"
1 53 CYS 0.455 0.066 7 0 "[ . 1]"
1 54 GLN 2.250 0.218 7 0 "[ . 1]"
1 55 ARG 0.107 0.035 9 0 "[ . 1]"
1 56 THR 0.000 0.000 . 0 "[ . 1]"
1 57 CYS 0.000 0.000 . 0 "[ . 1]"
1 58 ALA 0.045 0.030 5 0 "[ . 1]"
1 59 ALA 0.030 0.030 5 0 "[ . 1]"
1 60 LYS 0.000 0.000 . 0 "[ . 1]"
1 61 TYR 0.000 0.000 . 0 "[ . 1]"
1 62 GLY 0.000 0.000 . 0 "[ . 1]"
1 63 ARG 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 ASN H 1 2 ASN QB 2.000 . 5.000 2.877 2.116 3.456 . 0 0 "[ . 1]" 2
2 1 2 ASN HA 1 3 ARG H 2.000 . 3.000 2.453 2.222 2.995 . 0 0 "[ . 1]" 2
3 1 2 ASN QB 1 3 ARG H 2.000 . 5.000 3.546 2.284 4.054 . 0 0 "[ . 1]" 2
4 1 3 ARG HA 1 4 PRO QD 2.000 . 3.500 2.034 1.940 2.209 . 0 0 "[ . 1]" 2
5 1 4 PRO HA 1 4 PRO QD 2.000 . 5.000 3.506 3.493 3.520 . 0 0 "[ . 1]" 2
6 1 5 THR H 1 6 PHE H 2.000 . 3.500 2.459 2.140 2.731 . 0 0 "[ . 1]" 2
7 1 4 PRO HA 1 5 THR H 2.000 . 3.500 2.807 2.316 3.555 0.055 10 0 "[ . 1]" 2
8 1 5 THR H 1 5 THR MG 2.000 . 4.500 2.794 1.966 3.801 . 0 0 "[ . 1]" 2
9 1 5 THR HA 1 5 THR MG 2.000 . 5.000 2.481 2.175 3.206 . 0 0 "[ . 1]" 2
10 1 4 PRO QB 1 5 THR H 2.000 . 6.000 2.593 2.182 2.903 . 0 0 "[ . 1]" 2
11 1 6 PHE H 1 7 CYS H 2.000 . 4.000 2.959 2.837 3.061 . 0 0 "[ . 1]" 2
12 1 5 THR HA 1 6 PHE H 2.000 . 4.500 3.084 2.966 3.184 . 0 0 "[ . 1]" 2
13 1 5 THR MG 1 6 PHE H 2.000 . 6.000 4.070 3.228 4.345 . 0 0 "[ . 1]" 2
14 1 6 PHE HA 1 9 LEU QD 2.000 . 6.000 2.613 1.904 2.825 . 0 0 "[ . 1]" 2
15 1 6 PHE QB 1 44 ALA MB 2.000 . 5.000 3.226 2.387 3.722 . 0 0 "[ . 1]" 2
16 1 6 PHE HA 1 6 PHE QD 2.000 . 6.000 3.658 3.528 3.701 . 0 0 "[ . 1]" 2
17 1 6 PHE QB 1 6 PHE QD 2.000 . 5.000 2.181 2.149 2.301 . 0 0 "[ . 1]" 2
18 1 6 PHE QD 1 7 CYS HA 2.000 . 6.000 3.989 3.483 4.210 . 0 0 "[ . 1]" 2
19 1 6 PHE QD 1 9 LEU QD 2.000 . 6.000 3.968 3.795 4.036 . 0 0 "[ . 1]" 2
20 1 6 PHE QD 1 44 ALA MB 2.000 . 6.000 3.059 1.893 3.516 . 0 0 "[ . 1]" 2
21 1 6 PHE QD 1 46 ASN H 2.000 . 5.500 4.491 3.999 4.835 . 0 0 "[ . 1]" 2
22 1 6 PHE QD 1 45 ASN HA 2.000 . 4.000 2.563 1.993 3.270 . 0 0 "[ . 1]" 2
23 1 4 PRO QB 1 6 PHE QD 2.000 . 5.500 2.706 2.373 3.215 . 0 0 "[ . 1]" 2
24 1 4 PRO QG 1 6 PHE QD 2.000 . 5.500 2.685 2.082 3.596 . 0 0 "[ . 1]" 2
25 1 6 PHE QE 1 45 ASN HA 2.000 . 4.000 3.022 2.683 3.662 . 0 0 "[ . 1]" 2
26 1 4 PRO QB 1 6 PHE QE 2.000 . 5.500 4.318 3.754 4.459 . 0 0 "[ . 1]" 2
27 1 4 PRO QG 1 6 PHE QE 2.000 . 5.000 3.168 2.873 3.762 . 0 0 "[ . 1]" 2
28 1 5 THR HA 1 6 PHE QE 2.000 . 5.000 4.630 4.589 4.671 . 0 0 "[ . 1]" 2
29 1 6 PHE QE 1 44 ALA MB 2.000 . 6.000 4.116 2.356 4.514 . 0 0 "[ . 1]" 2
30 1 6 PHE QE 1 56 THR MG 2.000 . 5.000 3.529 3.265 3.705 . 0 0 "[ . 1]" 2
31 1 6 PHE QB 1 9 LEU QD 2.000 . 5.000 2.587 2.262 2.790 . 0 0 "[ . 1]" 2
32 1 6 PHE H 1 9 LEU QD 2.000 . 6.000 4.461 4.087 4.555 . 0 0 "[ . 1]" 2
33 1 7 CYS H 1 8 ASN H 2.000 . 3.500 2.808 2.764 2.856 . 0 0 "[ . 1]" 2
34 1 5 THR HA 1 7 CYS H 2.000 . 5.000 3.255 3.023 3.374 . 0 0 "[ . 1]" 2
35 1 6 PHE HA 1 7 CYS H 2.000 . 4.500 3.510 3.403 3.538 . 0 0 "[ . 1]" 2
36 1 7 CYS H 1 7 CYS QB 2.000 . 4.500 2.569 2.372 2.686 . 0 0 "[ . 1]" 2
37 1 4 PRO QB 1 7 CYS H 2.000 . 5.500 4.797 4.691 4.993 . 0 0 "[ . 1]" 2
38 1 4 PRO QG 1 7 CYS H 2.000 . 5.500 4.985 4.922 5.098 . 0 0 "[ . 1]" 2
39 1 7 CYS H 1 25 TYR QB 2.000 . 6.000 4.711 4.394 5.078 . 0 0 "[ . 1]" 2
40 1 7 CYS HA 1 8 ASN H 2.000 . 5.000 3.509 3.497 3.524 . 0 0 "[ . 1]" 2
41 1 8 ASN H 1 8 ASN HB3 2.000 . 4.000 3.623 3.525 3.700 . 0 0 "[ . 1]" 2
42 1 8 ASN H 1 8 ASN HB2 2.000 . 3.500 2.416 2.219 2.627 . 0 0 "[ . 1]" 2
43 1 8 ASN HA 1 27 SER QB 2.000 . 4.000 3.397 3.096 3.619 . 0 0 "[ . 1]" 2
44 1 7 CYS QB 1 8 ASN H 2.000 . 5.500 2.795 2.706 2.941 . 0 0 "[ . 1]" 2
45 1 6 PHE QB 1 8 ASN H 2.000 . 5.500 4.812 4.665 4.910 . 0 0 "[ . 1]" 2
46 1 9 LEU H 1 10 LEU H 2.000 . 5.000 4.390 2.164 4.686 . 0 0 "[ . 1]" 2
47 1 6 PHE HA 1 9 LEU H 2.000 . 4.000 2.995 2.689 3.732 . 0 0 "[ . 1]" 2
48 1 9 LEU H 1 9 LEU QB 2.000 . 4.000 2.213 2.067 2.471 . 0 0 "[ . 1]" 2
49 1 9 LEU H 1 9 LEU QD 2.000 . 6.000 3.385 1.941 3.771 . 0 0 "[ . 1]" 2
50 1 9 LEU HA 1 10 LEU H 2.000 . 3.500 2.407 2.211 3.503 0.003 7 0 "[ . 1]" 2
51 1 9 LEU QB 1 10 LEU H 2.000 . 5.000 3.343 2.431 3.854 . 0 0 "[ . 1]" 2
52 1 10 LEU HA 1 11 PRO QD 2.000 . 3.500 1.971 1.944 2.002 . 0 0 "[ . 1]" 2
53 1 9 LEU QD 1 11 PRO QD 2.000 . 7.000 4.424 3.530 4.708 . 0 0 "[ . 1]" 2
54 1 11 PRO QD 1 24 TYR QE 2.000 . 6.000 3.345 3.053 3.767 . 0 0 "[ . 1]" 2
55 1 11 PRO HA 1 12 GLU H 2.000 . 3.500 2.590 2.278 2.775 . 0 0 "[ . 1]" 2
56 1 11 PRO QB 1 12 GLU H 2.000 . 5.000 2.263 1.955 2.896 . 0 0 "[ . 1]" 2
57 1 12 GLU H 1 12 GLU QB 2.000 . 5.000 2.626 2.438 2.857 . 0 0 "[ . 1]" 2
58 1 12 GLU H 1 12 GLU QG 2.000 . 5.500 3.181 2.653 3.633 . 0 0 "[ . 1]" 2
59 1 12 GLU H 1 35 PHE QE 2.000 . 6.000 5.363 5.282 5.411 . 0 0 "[ . 1]" 2
60 1 12 GLU HA 1 13 THR H 2.000 . 3.000 2.319 2.205 2.527 . 0 0 "[ . 1]" 2
61 1 12 GLU QB 1 13 THR H 2.000 . 5.000 2.824 2.285 3.135 . 0 0 "[ . 1]" 2
62 1 12 GLU H 1 13 THR H 2.000 . 5.000 4.409 4.293 4.510 . 0 0 "[ . 1]" 2
63 1 12 GLU QG 1 13 THR H 2.000 . 6.000 4.025 3.564 4.415 . 0 0 "[ . 1]" 2
64 1 13 THR H 1 13 THR HB 2.000 . 3.500 3.457 2.716 3.567 0.067 3 0 "[ . 1]" 2
65 1 13 THR H 1 13 THR MG 2.000 . 4.500 3.023 2.743 3.766 . 0 0 "[ . 1]" 2
66 1 13 THR H 1 14 GLY H 2.000 . 3.500 2.507 2.309 2.842 . 0 0 "[ . 1]" 2
67 1 13 THR HA 1 13 THR MG 2.000 . 5.000 2.133 2.011 2.252 . 0 0 "[ . 1]" 2
68 1 13 THR HA 1 37 TYR QB 2.000 . 6.000 4.466 4.143 4.857 . 0 0 "[ . 1]" 2
69 1 13 THR HA 1 14 GLY H 2.000 . 4.500 3.554 3.516 3.587 . 0 0 "[ . 1]" 2
70 1 13 THR HB 1 14 GLY H 2.000 . 3.500 3.132 2.679 3.469 . 0 0 "[ . 1]" 2
71 1 12 GLU QB 1 14 GLY H 2.000 . 5.000 3.219 2.686 4.148 . 0 0 "[ . 1]" 2
72 1 12 GLU QG 1 14 GLY H 2.000 . 6.000 5.003 4.603 5.338 . 0 0 "[ . 1]" 2
73 1 13 THR MG 1 14 GLY H 2.000 . 6.000 4.037 3.862 4.124 . 0 0 "[ . 1]" 2
74 1 14 GLY H 1 15 ARG H 2.000 . 3.500 2.535 2.103 3.576 0.076 7 0 "[ . 1]" 2
75 1 12 GLU HA 1 14 GLY H 2.000 . 5.000 4.368 3.852 4.878 . 0 0 "[ . 1]" 2
76 1 14 GLY QA 1 15 ARG H 2.000 . 3.000 2.628 2.223 2.767 . 0 0 "[ . 1]" 2
77 1 15 ARG H 1 15 ARG QB 2.000 . 5.000 2.965 2.288 3.319 . 0 0 "[ . 1]" 2
78 1 16 CYS H 1 17 ASN H 2.000 . 4.000 3.844 2.265 4.295 0.295 1 0 "[ . 1]" 2
79 1 15 ARG HA 1 16 CYS H 2.000 . 4.000 2.899 2.219 3.069 . 0 0 "[ . 1]" 2
80 1 16 CYS H 1 16 CYS HB3 2.000 . 4.000 3.871 3.668 3.928 . 0 0 "[ . 1]" 2
81 1 16 CYS H 1 16 CYS HB2 2.000 . 3.500 2.854 2.546 3.144 . 0 0 "[ . 1]" 2
82 1 16 CYS H 1 40 CYS H 2.000 . 6.000 5.655 5.059 5.987 . 0 0 "[ . 1]" 2
83 1 16 CYS HA 1 17 ASN H 2.000 . 3.500 2.489 2.138 3.556 0.056 9 0 "[ . 1]" 2
84 1 17 ASN H 1 17 ASN QB 2.000 . 4.500 2.694 2.446 3.026 . 0 0 "[ . 1]" 2
85 1 16 CYS QB 1 17 ASN H 2.000 . 3.500 2.938 1.952 3.278 . 0 0 "[ . 1]" 2
86 1 17 ASN HA 1 18 ALA H 2.000 . 3.500 2.302 2.169 3.041 . 0 0 "[ . 1]" 2
87 1 18 ALA H 1 38 GLY QA 2.000 . 5.000 3.898 3.066 4.447 . 0 0 "[ . 1]" 2
88 1 18 ALA H 1 18 ALA MB 2.000 . 3.500 2.754 2.089 2.900 . 0 0 "[ . 1]" 2
89 1 18 ALA HA 1 19 LEU H 2.000 . 3.500 2.695 2.193 3.555 0.055 5 0 "[ . 1]" 2
90 1 18 ALA MB 1 19 LEU H 2.000 . 4.500 2.534 2.014 3.154 . 0 0 "[ . 1]" 2
91 1 19 LEU H 1 19 LEU QB 2.000 . 4.500 2.627 2.137 3.073 . 0 0 "[ . 1]" 2
92 1 19 LEU H 1 19 LEU QD 2.000 . 6.000 3.445 2.091 4.153 . 0 0 "[ . 1]" 2
93 1 19 LEU H 1 20 ILE H 2.000 . 4.500 4.064 3.303 4.540 0.040 6 0 "[ . 1]" 2
94 1 19 LEU HA 1 20 ILE H 2.000 . 3.000 2.207 2.168 2.313 . 0 0 "[ . 1]" 2
95 1 20 ILE H 1 23 PHE QD 2.000 . 7.500 7.048 6.986 7.087 . 0 0 "[ . 1]" 2
96 1 20 ILE H 1 23 PHE QE 2.000 . 7.000 6.353 6.308 6.393 . 0 0 "[ . 1]" 2
97 1 20 ILE H 1 37 TYR H 2.000 . 5.000 3.241 3.023 3.390 . 0 0 "[ . 1]" 2
98 1 20 ILE HA 1 21 PRO QD 2.000 . 3.500 2.012 1.973 2.056 . 0 0 "[ . 1]" 2
99 1 19 LEU QD 1 20 ILE H 2.000 . 7.000 3.279 2.561 4.211 . 0 0 "[ . 1]" 2
100 1 20 ILE H 1 20 ILE HB 2.000 . 3.500 2.954 2.906 2.998 . 0 0 "[ . 1]" 2
101 1 20 ILE H 1 20 ILE MD 2.000 . 5.500 4.276 2.994 4.511 . 0 0 "[ . 1]" 2
102 1 22 ALA H 1 22 ALA MB 2.000 . 3.500 2.361 2.301 2.405 . 0 0 "[ . 1]" 2
103 1 21 PRO HA 1 22 ALA H 2.000 . 3.000 2.494 2.447 2.544 . 0 0 "[ . 1]" 2
104 1 22 ALA H 1 36 ASN HA 2.000 . 4.500 4.183 4.076 4.366 . 0 0 "[ . 1]" 2
105 1 21 PRO QB 1 22 ALA H 2.000 . 5.000 3.987 3.965 4.014 . 0 0 "[ . 1]" 2
106 1 22 ALA HA 1 23 PHE H 2.000 . 2.500 2.139 2.090 2.207 . 0 0 "[ . 1]" 2
107 1 22 ALA MB 1 23 PHE H 2.000 . 3.700 3.299 3.168 3.467 . 0 0 "[ . 1]" 2
108 1 23 PHE H 1 23 PHE HB3 2.000 . 4.000 3.659 3.592 3.750 . 0 0 "[ . 1]" 2
109 1 23 PHE H 1 23 PHE HB2 2.000 . 3.500 2.435 2.322 2.586 . 0 0 "[ . 1]" 2
110 1 23 PHE H 1 23 PHE QD 2.000 . 4.000 2.587 2.348 2.863 . 0 0 "[ . 1]" 2
111 1 23 PHE H 1 34 LYS HA 2.000 . 4.500 4.409 4.301 4.487 . 0 0 "[ . 1]" 2
112 1 23 PHE H 1 35 PHE QE 2.000 . 5.500 3.825 2.877 4.375 . 0 0 "[ . 1]" 2
113 1 23 PHE H 1 47 PHE QD 2.000 . 5.500 4.429 4.364 4.477 . 0 0 "[ . 1]" 2
114 1 23 PHE H 1 47 PHE QB 2.000 . 5.500 3.112 3.010 3.259 . 0 0 "[ . 1]" 2
115 1 23 PHE HA 1 23 PHE HB3 2.000 . 3.000 2.560 2.543 2.575 . 0 0 "[ . 1]" 2
116 1 22 ALA HA 1 23 PHE QD 2.000 . 5.000 3.115 3.048 3.190 . 0 0 "[ . 1]" 2
117 1 23 PHE HA 1 23 PHE QD 2.000 . 5.000 3.014 2.906 3.128 . 0 0 "[ . 1]" 2
118 1 23 PHE QD 1 32 CYS HA 2.000 . 6.000 5.374 5.276 5.446 . 0 0 "[ . 1]" 2
119 1 23 PHE QD 1 32 CYS HB3 2.000 . 5.000 3.498 3.336 3.745 . 0 0 "[ . 1]" 2
120 1 23 PHE QD 1 32 CYS HB2 2.000 . 5.000 4.667 4.629 4.737 . 0 0 "[ . 1]" 2
121 1 23 PHE QD 1 49 THR HA 2.000 . 5.000 3.154 2.915 3.394 . 0 0 "[ . 1]" 2
122 1 23 PHE QD 1 50 ILE HA 2.000 . 4.500 3.197 2.938 3.477 . 0 0 "[ . 1]" 2
123 1 23 PHE QD 1 50 ILE HB 2.000 . 6.000 4.503 3.349 4.947 . 0 0 "[ . 1]" 2
124 1 23 PHE QD 1 32 CYS QB 2.000 . 6.000 3.403 3.266 3.611 . 0 0 "[ . 1]" 2
125 1 22 ALA HA 1 23 PHE QE 2.000 . 5.500 4.985 4.897 5.042 . 0 0 "[ . 1]" 2
126 1 23 PHE HA 1 23 PHE QE 2.000 . 5.500 4.644 4.587 4.690 . 0 0 "[ . 1]" 2
127 1 23 PHE QE 1 49 THR HA 2.000 . 4.500 3.575 3.369 3.797 . 0 0 "[ . 1]" 2
128 1 23 PHE QE 1 50 ILE HB 2.000 . 6.000 4.905 3.937 5.255 . 0 0 "[ . 1]" 2
129 1 23 PHE QD 1 34 LYS QB 2.000 . 6.000 3.017 2.960 3.088 . 0 0 "[ . 1]" 2
130 1 23 PHE QD 1 34 LYS QG 2.000 . 6.000 4.749 4.684 4.812 . 0 0 "[ . 1]" 2
131 1 23 PHE QD 1 33 GLN QG 2.000 . 7.000 5.605 5.404 5.695 . 0 0 "[ . 1]" 2
132 1 23 PHE QD 1 48 LYS HA 2.000 . 5.000 4.146 3.858 4.453 . 0 0 "[ . 1]" 2
133 1 23 PHE QD 1 49 THR HB 2.000 . 5.500 4.983 4.931 5.086 . 0 0 "[ . 1]" 2
134 1 22 ALA MB 1 23 PHE QD 2.000 . 7.000 3.991 3.962 4.014 . 0 0 "[ . 1]" 2
135 1 23 PHE QD 1 50 ILE MG 2.000 . 7.000 3.253 1.880 4.421 . 0 0 "[ . 1]" 2
136 1 23 PHE QD 1 50 ILE MD 2.000 . 7.000 4.202 3.323 5.065 . 0 0 "[ . 1]" 2
137 1 23 PHE QE 1 50 ILE MD 2.000 . 7.000 3.428 2.032 4.953 . 0 0 "[ . 1]" 2
138 1 23 PHE QE 1 49 THR HB 2.000 . 6.000 5.050 4.931 5.199 . 0 0 "[ . 1]" 2
139 1 24 TYR H 1 33 GLN H 2.000 . 3.000 2.628 2.577 2.724 . 0 0 "[ . 1]" 2
140 1 23 PHE HA 1 24 TYR H 2.000 . 2.500 2.254 2.238 2.293 . 0 0 "[ . 1]" 2
141 1 23 PHE QB 1 24 TYR H 2.000 . 4.500 2.817 2.670 3.038 . 0 0 "[ . 1]" 2
142 1 23 PHE QD 1 24 TYR H 2.000 . 6.000 4.199 4.124 4.319 . 0 0 "[ . 1]" 2
143 1 24 TYR H 1 24 TYR QB 2.000 . 5.000 3.289 3.245 3.330 . 0 0 "[ . 1]" 2
144 1 24 TYR H 1 24 TYR QD 2.000 . 4.500 3.462 3.369 3.600 . 0 0 "[ . 1]" 2
145 1 24 TYR H 1 24 TYR QE 2.000 . 7.000 4.675 4.532 4.881 . 0 0 "[ . 1]" 2
146 1 24 TYR H 1 32 CYS QB 2.000 . 5.500 4.809 4.690 4.906 . 0 0 "[ . 1]" 2
147 1 24 TYR H 1 35 PHE QD 2.000 . 6.000 3.714 3.460 3.863 . 0 0 "[ . 1]" 2
148 1 24 TYR H 1 35 PHE QE 2.000 . 7.000 4.745 4.229 5.018 . 0 0 "[ . 1]" 2
149 1 24 TYR H 1 32 CYS HA 2.000 . 5.000 4.392 4.324 4.513 . 0 0 "[ . 1]" 2
150 1 24 TYR H 1 33 GLN QB 2.000 . 6.000 3.898 3.724 4.515 . 0 0 "[ . 1]" 2
151 1 24 TYR H 1 34 LYS HA 2.000 . 3.500 3.565 3.526 3.619 0.119 9 0 "[ . 1]" 2
152 1 24 TYR HA 1 46 ASN HA 2.000 . 5.500 4.465 4.300 4.641 . 0 0 "[ . 1]" 2
153 1 11 PRO QB 1 24 TYR QD 2.000 . 6.000 4.270 4.056 4.458 . 0 0 "[ . 1]" 2
154 1 23 PHE HA 1 24 TYR QD 2.000 . 6.000 4.149 3.981 4.399 . 0 0 "[ . 1]" 2
155 1 24 TYR HA 1 24 TYR QD 2.000 . 5.000 3.655 3.649 3.662 . 0 0 "[ . 1]" 2
156 1 24 TYR QB 1 24 TYR QD 2.000 . 5.000 2.123 2.117 2.131 . 0 0 "[ . 1]" 2
157 1 24 TYR QD 1 25 TYR H 2.000 . 5.000 2.594 2.480 2.793 . 0 0 "[ . 1]" 2
158 1 24 TYR QD 1 26 ASN HA 2.000 . 5.000 3.821 3.755 3.890 . 0 0 "[ . 1]" 2
159 1 24 TYR QD 1 34 LYS HA 2.000 . 6.500 5.240 5.082 5.468 . 0 0 "[ . 1]" 2
160 1 24 TYR QD 1 33 GLN QB 2.000 . 6.000 4.287 4.009 4.869 . 0 0 "[ . 1]" 2
161 1 24 TYR QD 1 35 PHE QB 2.000 . 6.000 3.766 3.719 3.885 . 0 0 "[ . 1]" 2
162 1 24 TYR QD 1 35 PHE QD 2.000 . 5.000 2.128 1.958 2.556 . 0 0 "[ . 1]" 2
163 1 11 PRO QG 1 24 TYR QE 2.000 . 6.000 2.524 2.158 2.806 . 0 0 "[ . 1]" 2
164 1 22 ALA MB 1 24 TYR QE 2.000 . 7.000 4.941 4.842 5.157 . 0 0 "[ . 1]" 2
165 1 24 TYR QE 1 26 ASN HA 2.000 . 4.500 3.275 3.028 3.445 . 0 0 "[ . 1]" 2
166 1 24 TYR QE 1 26 ASN QB 2.000 . 6.000 3.588 2.874 4.123 . 0 0 "[ . 1]" 2
167 1 24 TYR QE 1 33 GLN QB 2.000 . 6.500 3.824 3.506 4.460 . 0 0 "[ . 1]" 2
168 1 24 TYR QE 1 35 PHE QB 2.000 . 5.000 2.460 2.281 2.840 . 0 0 "[ . 1]" 2
169 1 24 TYR QD 1 46 ASN QB 2.000 . 5.000 4.056 4.031 4.093 . 0 0 "[ . 1]" 2
170 1 24 TYR H 1 33 GLN QG 2.000 . 5.500 4.647 2.614 4.933 . 0 0 "[ . 1]" 2
171 1 24 TYR H 1 35 PHE QB 2.000 . 5.500 5.030 4.978 5.098 . 0 0 "[ . 1]" 2
172 1 11 PRO QG 1 24 TYR QD 2.000 . 6.500 2.881 2.606 3.251 . 0 0 "[ . 1]" 2
173 1 22 ALA MB 1 24 TYR QD 2.000 . 6.500 4.231 4.100 4.418 . 0 0 "[ . 1]" 2
174 1 24 TYR QD 1 26 ASN QB 2.000 . 6.000 4.334 3.865 4.783 . 0 0 "[ . 1]" 2
175 1 11 PRO QD 1 24 TYR QD 2.000 . 6.500 4.111 3.742 4.470 . 0 0 "[ . 1]" 2
176 1 7 CYS HA 1 24 TYR QD 2.000 . 6.000 4.035 3.920 4.193 . 0 0 "[ . 1]" 2
177 1 7 CYS HA 1 24 TYR QE 2.000 . 6.000 5.547 5.501 5.636 . 0 0 "[ . 1]" 2
178 1 24 TYR HA 1 25 TYR H 2.000 . 2.500 2.568 2.517 2.633 0.133 9 0 "[ . 1]" 2
179 1 25 TYR H 1 26 ASN H 2.000 . 4.500 4.532 4.513 4.553 0.053 4 0 "[ . 1]" 2
180 1 25 TYR H 1 25 TYR HB3 2.000 . 4.000 2.639 2.533 2.736 . 0 0 "[ . 1]" 2
181 1 25 TYR H 1 25 TYR HB2 2.000 . 3.500 2.593 2.496 2.653 . 0 0 "[ . 1]" 2
182 1 24 TYR H 1 25 TYR H 2.000 . 5.000 4.404 4.383 4.424 . 0 0 "[ . 1]" 2
183 1 25 TYR H 1 47 PHE QE 2.000 . 6.500 2.652 2.495 2.805 . 0 0 "[ . 1]" 2
184 1 25 TYR HA 1 25 TYR HB2 2.000 . 3.000 2.528 2.481 2.581 . 0 0 "[ . 1]" 2
185 1 25 TYR HA 1 25 TYR QE 2.000 . 5.000 4.506 4.457 4.547 . 0 0 "[ . 1]" 2
186 1 25 TYR QE 1 30 HIS HA 2.000 . 6.000 2.808 2.188 3.289 . 0 0 "[ . 1]" 2
187 1 25 TYR QE 1 31 LYS HA 2.000 . 7.000 2.466 1.974 3.021 . 0 0 "[ . 1]" 2
188 1 25 TYR QE 1 58 ALA HA 2.000 . 5.000 4.087 2.935 4.442 . 0 0 "[ . 1]" 2
189 1 25 TYR QE 1 27 SER QB 2.000 . 6.000 4.288 3.953 4.656 . 0 0 "[ . 1]" 2
190 1 25 TYR QE 1 58 ALA MB 2.000 . 6.000 3.897 2.917 4.518 . 0 0 "[ . 1]" 2
191 1 25 TYR QE 1 27 SER HA 2.000 . 5.000 2.552 2.183 3.307 . 0 0 "[ . 1]" 2
192 1 26 ASN H 1 27 SER H 2.000 . 5.000 4.414 4.352 4.505 . 0 0 "[ . 1]" 2
193 1 26 ASN H 1 31 LYS H 2.000 . 3.500 3.354 3.190 3.584 0.084 8 0 "[ . 1]" 2
194 1 26 ASN H 1 32 CYS HA 2.000 . 3.500 3.058 2.870 3.211 . 0 0 "[ . 1]" 2
195 1 25 TYR HB3 1 26 ASN H 2.000 . 4.300 3.929 3.812 4.033 . 0 0 "[ . 1]" 2
196 1 25 TYR HB2 1 26 ASN H 2.000 . 4.000 4.178 4.102 4.232 0.232 2 0 "[ . 1]" 2
197 1 26 ASN H 1 26 ASN QB 2.000 . 4.500 2.404 2.301 2.497 . 0 0 "[ . 1]" 2
198 1 24 TYR QD 1 26 ASN H 2.000 . 4.500 4.129 4.072 4.197 . 0 0 "[ . 1]" 2
199 1 26 ASN QD 1 29 LEU QD 2.000 . 5.500 3.259 2.797 3.659 . 0 0 "[ . 1]" 2
200 1 24 TYR QE 1 27 SER H 2.000 . 6.000 5.206 4.895 5.394 . 0 0 "[ . 1]" 2
201 1 27 SER H 1 28 HIS H 2.000 . 3.500 2.679 2.386 2.977 . 0 0 "[ . 1]" 2
202 1 26 ASN HA 1 27 SER H 2.000 . 3.500 2.198 2.170 2.235 . 0 0 "[ . 1]" 2
203 1 26 ASN QB 1 27 SER H 2.000 . 6.000 3.479 3.063 3.795 . 0 0 "[ . 1]" 2
204 1 27 SER H 1 27 SER QB 2.000 . 4.500 2.254 2.069 2.708 . 0 0 "[ . 1]" 2
205 1 28 HIS H 1 29 LEU H 2.000 . 3.000 2.698 2.184 2.989 . 0 0 "[ . 1]" 2
206 1 28 HIS H 1 30 HIS H 2.000 . 4.500 3.842 3.282 4.100 . 0 0 "[ . 1]" 2
207 1 26 ASN HA 1 28 HIS H 2.000 . 5.000 4.110 3.662 4.715 . 0 0 "[ . 1]" 2
208 1 27 SER HA 1 28 HIS H 2.000 . 5.000 3.511 3.150 3.589 . 0 0 "[ . 1]" 2
209 1 27 SER QB 1 28 HIS H 2.000 . 6.000 2.819 2.238 3.662 . 0 0 "[ . 1]" 2
210 1 28 HIS H 1 28 HIS QB 2.000 . 6.000 2.241 2.070 2.576 . 0 0 "[ . 1]" 2
211 1 28 HIS HA 1 29 LEU H 2.000 . 4.000 3.532 3.504 3.587 . 0 0 "[ . 1]" 2
212 1 28 HIS QB 1 29 LEU H 2.000 . 5.000 2.643 1.984 2.924 . 0 0 "[ . 1]" 2
213 1 29 LEU H 1 29 LEU QB 2.000 . 4.500 2.502 2.284 3.083 . 0 0 "[ . 1]" 2
214 1 29 LEU H 1 29 LEU HG 2.000 . 5.000 3.757 2.102 4.447 . 0 0 "[ . 1]" 2
215 1 29 LEU H 1 29 LEU QD 2.000 . 6.500 3.220 1.967 3.785 . 0 0 "[ . 1]" 2
216 1 30 HIS H 1 31 LYS H 2.000 . 3.500 2.605 2.548 2.777 . 0 0 "[ . 1]" 2
217 1 27 SER HA 1 30 HIS H 2.000 . 4.000 3.194 2.900 3.368 . 0 0 "[ . 1]" 2
218 1 29 LEU HA 1 30 HIS H 2.000 . 5.000 3.430 3.248 3.500 . 0 0 "[ . 1]" 2
219 1 29 LEU QB 1 30 HIS H 2.000 . 5.500 3.179 2.722 3.941 . 0 0 "[ . 1]" 2
220 1 30 HIS H 1 30 HIS QB 2.000 . 4.500 3.092 3.023 3.131 . 0 0 "[ . 1]" 2
221 1 30 HIS HA 1 30 HIS HB3 2.000 . 3.000 2.804 2.782 2.836 . 0 0 "[ . 1]" 2
222 1 30 HIS HA 1 30 HIS HB2 2.000 . 3.000 2.934 2.909 2.948 . 0 0 "[ . 1]" 2
223 1 27 SER HA 1 30 HIS HD2 2.000 . 4.500 4.305 3.617 4.512 0.012 4 0 "[ . 1]" 2
224 1 29 LEU HA 1 30 HIS HD2 2.000 . 5.000 5.202 5.179 5.236 0.236 9 0 "[ . 1]" 2
225 1 29 LEU HG 1 30 HIS H 2.000 . 4.500 3.808 2.741 4.354 . 0 0 "[ . 1]" 2
226 1 26 ASN QB 1 31 LYS H 2.000 . 4.000 3.548 3.466 3.641 . 0 0 "[ . 1]" 2
227 1 30 HIS HA 1 31 LYS H 2.000 . 3.000 2.926 2.784 2.997 . 0 0 "[ . 1]" 2
228 1 30 HIS HB3 1 31 LYS H 2.000 . 4.500 4.259 4.233 4.329 . 0 0 "[ . 1]" 2
229 1 30 HIS HB2 1 31 LYS H 2.000 . 4.500 4.252 4.182 4.425 . 0 0 "[ . 1]" 2
230 1 27 SER HA 1 31 LYS H 2.000 . 5.000 4.637 4.288 4.861 . 0 0 "[ . 1]" 2
231 1 31 LYS HA 1 32 CYS H 2.000 . 2.500 2.723 2.680 2.760 0.260 5 0 "[ . 1]" 2
232 1 31 LYS QB 1 32 CYS H 2.000 . 4.000 1.977 1.902 2.160 . 0 0 "[ . 1]" 2
233 1 32 CYS H 1 32 CYS HB3 2.000 . 3.500 2.720 2.617 2.831 . 0 0 "[ . 1]" 2
234 1 32 CYS H 1 32 CYS HB2 2.000 . 4.000 2.628 2.539 2.737 . 0 0 "[ . 1]" 2
235 1 32 CYS HA 1 32 CYS HB2 2.000 . 3.000 2.586 2.527 2.647 . 0 0 "[ . 1]" 2
236 1 25 TYR HA 1 32 CYS HA 2.000 . 2.500 2.031 1.962 2.169 . 0 0 "[ . 1]" 2
237 1 29 LEU QD 1 32 CYS QB 2.000 . 6.500 4.332 4.312 4.377 . 0 0 "[ . 1]" 2
238 1 31 LYS QG 1 32 CYS H 2.000 . 6.000 3.015 2.330 3.750 . 0 0 "[ . 1]" 2
239 1 26 ASN H 1 33 GLN H 2.000 . 4.500 4.220 3.971 4.443 . 0 0 "[ . 1]" 2
240 1 32 CYS H 1 33 GLN H 2.000 . 5.000 4.591 4.586 4.597 . 0 0 "[ . 1]" 2
241 1 33 GLN H 1 34 LYS H 2.000 . 5.000 4.357 4.304 4.392 . 0 0 "[ . 1]" 2
242 1 23 PHE HA 1 33 GLN H 2.000 . 5.000 4.219 4.079 4.331 . 0 0 "[ . 1]" 2
243 1 23 PHE HB3 1 33 GLN H 2.000 . 5.000 3.960 3.899 4.056 . 0 0 "[ . 1]" 2
244 1 23 PHE HB2 1 33 GLN H 2.000 . 5.500 5.640 5.588 5.710 0.210 1 0 "[ . 1]" 2
245 1 23 PHE QD 1 33 GLN H 2.000 . 6.000 4.264 4.100 4.396 . 0 0 "[ . 1]" 2
246 1 25 TYR HA 1 33 GLN H 2.000 . 3.500 3.446 3.329 3.553 0.053 2 0 "[ . 1]" 2
247 1 32 CYS HA 1 33 GLN H 2.000 . 2.500 2.323 2.285 2.361 . 0 0 "[ . 1]" 2
248 1 32 CYS HB3 1 33 GLN H 2.000 . 4.500 3.514 3.311 3.694 . 0 0 "[ . 1]" 2
249 1 32 CYS HB2 1 33 GLN H 2.000 . 4.000 4.009 3.989 4.023 0.023 10 0 "[ . 1]" 2
250 1 33 GLN H 1 33 GLN QB 2.000 . 5.000 2.733 2.650 3.126 . 0 0 "[ . 1]" 2
251 1 33 GLN H 1 33 GLN QG 2.000 . 5.000 3.921 2.159 4.144 . 0 0 "[ . 1]" 2
252 1 33 GLN HA 1 34 LYS H 2.000 . 2.500 2.282 2.232 2.342 . 0 0 "[ . 1]" 2
253 1 33 GLN QB 1 34 LYS H 2.000 . 4.500 3.458 3.025 3.561 . 0 0 "[ . 1]" 2
254 1 33 GLN QG 1 34 LYS H 2.000 . 5.000 2.337 2.042 4.199 . 0 0 "[ . 1]" 2
255 1 34 LYS H 1 34 LYS QB 2.000 . 5.000 2.708 2.683 2.786 . 0 0 "[ . 1]" 2
256 1 22 ALA H 1 35 PHE H 2.000 . 3.500 3.407 3.107 3.660 0.160 5 0 "[ . 1]" 2
257 1 34 LYS H 1 35 PHE H 2.000 . 5.000 4.560 4.520 4.590 . 0 0 "[ . 1]" 2
258 1 23 PHE HA 1 35 PHE H 2.000 . 3.500 3.098 2.940 3.338 . 0 0 "[ . 1]" 2
259 1 23 PHE QD 1 35 PHE H 2.000 . 6.000 3.882 3.606 4.181 . 0 0 "[ . 1]" 2
260 1 24 TYR QD 1 35 PHE H 2.000 . 6.000 4.856 4.542 5.179 . 0 0 "[ . 1]" 2
261 1 34 LYS QB 1 35 PHE H 2.000 . 4.500 2.939 2.617 3.191 . 0 0 "[ . 1]" 2
262 1 35 PHE H 1 35 PHE QB 2.000 . 5.000 2.962 2.886 3.058 . 0 0 "[ . 1]" 2
263 1 35 PHE H 1 35 PHE QD 2.000 . 4.000 2.794 2.334 3.118 . 0 0 "[ . 1]" 2
264 1 35 PHE H 1 36 ASN H 2.000 . 5.000 4.450 4.404 4.492 . 0 0 "[ . 1]" 2
265 1 13 THR HA 1 35 PHE QD 2.000 . 5.500 4.701 4.519 4.939 . 0 0 "[ . 1]" 2
266 1 22 ALA MB 1 35 PHE QD 2.000 . 5.500 2.890 2.778 2.993 . 0 0 "[ . 1]" 2
267 1 23 PHE HA 1 35 PHE QD 2.000 . 5.000 3.174 2.821 3.375 . 0 0 "[ . 1]" 2
268 1 24 TYR HA 1 35 PHE QD 2.000 . 6.000 5.436 5.360 5.485 . 0 0 "[ . 1]" 2
269 1 24 TYR QB 1 35 PHE QD 2.000 . 6.000 3.894 3.833 3.989 . 0 0 "[ . 1]" 2
270 1 35 PHE HA 1 35 PHE QD 2.000 . 5.000 3.689 3.644 3.731 . 0 0 "[ . 1]" 2
271 1 35 PHE QB 1 35 PHE QD 2.000 . 6.000 2.147 2.143 2.150 . 0 0 "[ . 1]" 2
272 1 13 THR HA 1 35 PHE QE 2.000 . 4.500 3.528 3.199 3.837 . 0 0 "[ . 1]" 2
273 1 24 TYR HA 1 35 PHE QE 2.000 . 6.000 5.213 4.803 5.404 . 0 0 "[ . 1]" 2
274 1 35 PHE QE 1 37 TYR HA 2.000 . 5.000 3.131 2.316 3.980 . 0 0 "[ . 1]" 2
275 1 35 PHE QE 1 46 ASN HA 2.000 . 5.000 1.965 1.923 2.030 . 0 0 "[ . 1]" 2
276 1 22 ALA HA 1 35 PHE H 2.000 . 4.500 4.586 4.506 4.680 0.180 8 0 "[ . 1]" 2
277 1 22 ALA MB 1 35 PHE QE 2.000 . 5.500 2.465 2.335 2.568 . 0 0 "[ . 1]" 2
278 1 24 TYR QB 1 35 PHE QE 2.000 . 5.500 3.287 3.146 3.431 . 0 0 "[ . 1]" 2
279 1 34 LYS QG 1 35 PHE H 2.000 . 5.500 3.854 3.648 4.180 . 0 0 "[ . 1]" 2
280 1 22 ALA MB 1 35 PHE H 2.000 . 7.000 2.970 2.706 3.233 . 0 0 "[ . 1]" 2
281 1 22 ALA MB 1 35 PHE HZ 2.000 . 6.000 2.440 2.369 2.500 . 0 0 "[ . 1]" 2
282 1 35 PHE HZ 1 46 ASN QB 2.000 . 5.000 2.094 1.882 2.467 . 0 0 "[ . 1]" 2
283 1 35 PHE HZ 1 37 TYR QB 2.000 . 6.500 3.238 2.861 3.931 . 0 0 "[ . 1]" 2
284 1 35 PHE QB 1 36 ASN H 2.000 . 3.500 2.514 2.317 2.706 . 0 0 "[ . 1]" 2
285 1 35 PHE QD 1 36 ASN H 2.000 . 5.000 2.669 2.240 3.139 . 0 0 "[ . 1]" 2
286 1 36 ASN H 1 36 ASN HB3 2.000 . 3.500 2.794 2.488 2.901 . 0 0 "[ . 1]" 2
287 1 36 ASN H 1 36 ASN HB2 2.000 . 4.000 2.451 2.344 2.730 . 0 0 "[ . 1]" 2
288 1 36 ASN HA 1 36 ASN HB3 2.000 . 2.800 2.979 2.965 3.018 0.218 7 0 "[ . 1]" 2
289 1 36 ASN HA 1 36 ASN HB2 2.000 . 2.800 2.636 2.477 2.695 . 0 0 "[ . 1]" 2
290 1 35 PHE HA 1 36 ASN H 2.000 . 4.000 2.468 2.352 2.564 . 0 0 "[ . 1]" 2
291 1 36 ASN HA 1 37 TYR H 2.000 . 3.500 2.175 2.143 2.205 . 0 0 "[ . 1]" 2
292 1 22 ALA MB 1 37 TYR QB 2.000 . 7.000 2.201 1.886 2.482 . 0 0 "[ . 1]" 2
293 1 13 THR HA 1 37 TYR QD 2.000 . 5.000 2.181 1.984 2.487 . 0 0 "[ . 1]" 2
294 1 13 THR HB 1 37 TYR QD 2.000 . 5.000 4.067 3.660 4.452 . 0 0 "[ . 1]" 2
295 1 13 THR MG 1 37 TYR QD 2.000 . 6.500 2.788 2.067 3.044 . 0 0 "[ . 1]" 2
296 1 37 TYR HA 1 37 TYR QD 2.000 . 4.500 2.117 1.997 2.315 . 0 0 "[ . 1]" 2
297 1 20 ILE MD 1 37 TYR QE 2.000 . 7.500 4.623 4.061 5.412 . 0 0 "[ . 1]" 2
298 1 13 THR HA 1 37 TYR QE 2.000 . 5.000 3.036 2.767 3.404 . 0 0 "[ . 1]" 2
299 1 14 GLY QA 1 37 TYR QE 2.000 . 5.000 3.927 3.771 4.029 . 0 0 "[ . 1]" 2
300 1 37 TYR HA 1 37 TYR QE 2.000 . 5.500 4.264 4.208 4.398 . 0 0 "[ . 1]" 2
301 1 13 THR MG 1 37 TYR QE 2.000 . 6.000 4.330 3.440 4.494 . 0 0 "[ . 1]" 2
302 1 37 TYR QE 1 38 GLY QA 2.000 . 6.000 4.741 4.613 4.820 . 0 0 "[ . 1]" 2
303 1 37 TYR QE 1 42 GLY QA 2.000 . 5.000 2.939 2.070 3.591 . 0 0 "[ . 1]" 2
304 1 20 ILE HA 1 37 TYR H 2.000 . 5.000 5.006 4.760 5.192 0.192 2 0 "[ . 1]" 2
305 1 22 ALA MB 1 37 TYR H 2.000 . 6.500 3.385 2.923 3.919 . 0 0 "[ . 1]" 2
306 1 20 ILE MD 1 37 TYR QD 2.000 . 7.000 3.130 2.593 3.889 . 0 0 "[ . 1]" 2
307 1 20 ILE MG 1 37 TYR QD 2.000 . 6.500 3.110 2.497 3.367 . 0 0 "[ . 1]" 2
308 1 20 ILE MG 1 37 TYR QE 2.000 . 7.000 4.973 4.544 5.225 . 0 0 "[ . 1]" 2
309 1 13 THR HA 1 38 GLY H 2.000 . 4.500 4.095 3.301 4.506 0.006 5 0 "[ . 1]" 2
310 1 13 THR MG 1 38 GLY H 2.000 . 5.000 3.741 2.558 4.125 . 0 0 "[ . 1]" 2
311 1 37 TYR HA 1 38 GLY H 2.000 . 4.500 2.384 2.261 2.444 . 0 0 "[ . 1]" 2
312 1 37 TYR QB 1 38 GLY H 2.000 . 5.000 3.364 3.239 3.566 . 0 0 "[ . 1]" 2
313 1 37 TYR QD 1 38 GLY H 2.000 . 5.500 2.728 2.619 2.906 . 0 0 "[ . 1]" 2
314 1 18 ALA MB 1 38 GLY QA 2.000 . 5.500 2.868 2.099 3.997 . 0 0 "[ . 1]" 2
315 1 38 GLY QA 1 39 GLY H 2.000 . 4.500 2.510 2.263 2.689 . 0 0 "[ . 1]" 2
316 1 20 ILE MD 1 39 GLY QA 2.000 . 6.500 4.102 2.771 4.760 . 0 0 "[ . 1]" 2
317 1 39 GLY QA 1 40 CYS H 2.000 . 5.000 2.640 2.450 2.785 . 0 0 "[ . 1]" 2
318 1 16 CYS QB 1 40 CYS H 2.000 . 6.000 3.518 2.350 4.117 . 0 0 "[ . 1]" 2
319 1 37 TYR QE 1 40 CYS H 2.000 . 6.000 3.347 2.734 4.382 . 0 0 "[ . 1]" 2
320 1 40 CYS HA 1 40 CYS HB3 2.000 . 3.000 2.455 2.325 2.723 . 0 0 "[ . 1]" 2
321 1 40 CYS HA 1 41 GLY H 2.000 . 3.500 3.255 2.203 3.581 0.081 5 0 "[ . 1]" 2
322 1 41 GLY H 1 42 GLY H 2.000 . 4.500 4.045 3.305 4.366 . 0 0 "[ . 1]" 2
323 1 40 CYS QB 1 41 GLY H 2.000 . 4.500 2.843 2.106 3.780 . 0 0 "[ . 1]" 2
324 1 41 GLY QA 1 42 GLY H 2.000 . 3.500 2.210 2.147 2.288 . 0 0 "[ . 1]" 2
325 1 37 TYR QE 1 42 GLY H 2.000 . 5.500 4.322 3.448 4.804 . 0 0 "[ . 1]" 2
326 1 12 GLU QB 1 42 GLY H 2.000 . 6.500 4.915 2.828 5.817 . 0 0 "[ . 1]" 2
327 1 9 LEU HG 1 43 ASN QD 2.000 . 5.000 4.068 3.593 4.485 . 0 0 "[ . 1]" 2
328 1 9 LEU QD 1 43 ASN QD 2.000 . 6.500 2.672 1.897 3.697 . 0 0 "[ . 1]" 2
329 1 12 GLU QG 1 43 ASN QD 2.000 . 6.000 3.429 2.296 4.599 . 0 0 "[ . 1]" 2
330 1 12 GLU QB 1 43 ASN H 2.000 . 5.500 3.607 2.298 4.768 . 0 0 "[ . 1]" 2
331 1 42 GLY QA 1 43 ASN H 2.000 . 3.500 2.241 2.152 2.299 . 0 0 "[ . 1]" 2
332 1 12 GLU QG 1 43 ASN H 2.000 . 5.500 4.726 4.369 4.939 . 0 0 "[ . 1]" 2
333 1 43 ASN QB 1 43 ASN QD 2.000 . 5.000 2.204 2.178 2.246 . 0 0 "[ . 1]" 2
334 1 9 LEU QD 1 44 ALA H 2.000 . 5.000 3.518 2.833 3.752 . 0 0 "[ . 1]" 2
335 1 44 ALA H 1 44 ALA MB 2.000 . 3.500 2.181 2.089 2.254 . 0 0 "[ . 1]" 2
336 1 43 ASN HA 1 44 ALA H 2.000 . 3.000 2.736 2.666 2.993 . 0 0 "[ . 1]" 2
337 1 43 ASN HB3 1 44 ALA H 2.000 . 3.000 1.972 1.923 2.012 . 0 0 "[ . 1]" 2
338 1 43 ASN HB2 1 44 ALA H 2.000 . 3.500 3.223 2.568 3.493 . 0 0 "[ . 1]" 2
339 1 6 PHE QB 1 45 ASN H 2.000 . 5.500 3.961 3.236 4.466 . 0 0 "[ . 1]" 2
340 1 9 LEU QD 1 45 ASN H 2.000 . 7.000 3.370 2.854 3.910 . 0 0 "[ . 1]" 2
341 1 44 ALA HA 1 45 ASN H 2.000 . 5.000 3.519 3.467 3.562 . 0 0 "[ . 1]" 2
342 1 44 ALA MB 1 45 ASN H 2.000 . 6.000 2.750 2.432 2.981 . 0 0 "[ . 1]" 2
343 1 45 ASN H 1 45 ASN HB3 2.000 . 3.500 3.395 3.237 3.496 . 0 0 "[ . 1]" 2
344 1 45 ASN H 1 45 ASN HB2 2.000 . 3.500 2.130 2.094 2.176 . 0 0 "[ . 1]" 2
345 1 45 ASN H 1 46 ASN H 2.000 . 4.500 4.228 4.070 4.318 . 0 0 "[ . 1]" 2
346 1 45 ASN H 1 46 ASN QB 2.000 . 7.000 4.815 4.336 5.031 . 0 0 "[ . 1]" 2
347 1 25 TYR QB 1 45 ASN QD 2.000 . 5.000 3.932 3.700 4.010 . 0 0 "[ . 1]" 2
348 1 45 ASN QB 1 45 ASN QD 2.000 . 6.500 2.302 2.177 2.453 . 0 0 "[ . 1]" 2
349 1 24 TYR HA 1 45 ASN QD 2.000 . 5.500 4.406 3.921 4.928 . 0 0 "[ . 1]" 2
350 1 9 LEU QB 1 45 ASN QD 2.000 . 5.500 3.806 3.323 4.205 . 0 0 "[ . 1]" 2
351 1 43 ASN QB 1 45 ASN H 2.000 . 6.500 2.621 2.315 2.894 . 0 0 "[ . 1]" 2
352 1 44 ALA HA 1 46 ASN H 2.000 . 5.000 4.840 4.560 5.012 0.012 7 0 "[ . 1]" 2
353 1 23 PHE H 1 47 PHE H 2.000 . 3.000 2.431 2.128 2.672 . 0 0 "[ . 1]" 2
354 1 23 PHE QD 1 47 PHE H 2.000 . 6.000 4.864 4.554 4.982 . 0 0 "[ . 1]" 2
355 1 24 TYR QD 1 47 PHE H 2.000 . 4.500 4.261 4.215 4.331 . 0 0 "[ . 1]" 2
356 1 35 PHE QE 1 47 PHE H 2.000 . 5.500 3.134 2.496 3.482 . 0 0 "[ . 1]" 2
357 1 46 ASN H 1 47 PHE H 2.000 . 4.500 3.835 3.755 3.921 . 0 0 "[ . 1]" 2
358 1 22 ALA MB 1 47 PHE H 2.000 . 5.000 3.827 3.634 3.997 . 0 0 "[ . 1]" 2
359 1 23 PHE HB3 1 47 PHE H 2.000 . 4.500 4.610 4.482 4.663 0.163 4 0 "[ . 1]" 2
360 1 24 TYR HA 1 47 PHE H 2.000 . 5.000 4.000 3.818 4.197 . 0 0 "[ . 1]" 2
361 1 46 ASN HA 1 47 PHE H 2.000 . 3.000 2.151 2.121 2.175 . 0 0 "[ . 1]" 2
362 1 46 ASN QB 1 47 PHE H 2.000 . 4.500 3.420 3.281 3.866 . 0 0 "[ . 1]" 2
363 1 47 PHE H 1 47 PHE HB3 2.000 . 4.000 3.828 3.784 3.878 . 0 0 "[ . 1]" 2
364 1 47 PHE H 1 47 PHE HB2 2.000 . 3.500 2.733 2.641 2.837 . 0 0 "[ . 1]" 2
365 1 47 PHE HA 1 47 PHE HB3 2.000 . 2.500 2.416 2.387 2.445 . 0 0 "[ . 1]" 2
366 1 47 PHE HA 1 47 PHE HB2 2.000 . 3.000 3.029 3.023 3.034 0.034 8 0 "[ . 1]" 2
367 1 23 PHE QB 1 47 PHE QD 2.000 . 6.000 3.112 3.005 3.222 . 0 0 "[ . 1]" 2
368 1 24 TYR HA 1 47 PHE QD 2.000 . 4.000 2.012 1.932 2.205 . 0 0 "[ . 1]" 2
369 1 34 LYS HA 1 47 PHE QD 2.000 . 7.000 6.503 6.435 6.532 . 0 0 "[ . 1]" 2
370 1 46 ASN HA 1 47 PHE QD 2.000 . 5.000 4.472 4.350 4.562 . 0 0 "[ . 1]" 2
371 1 47 PHE HA 1 47 PHE QD 2.000 . 4.500 2.261 2.163 2.384 . 0 0 "[ . 1]" 2
372 1 47 PHE QD 1 53 CYS HA 2.000 . 4.500 2.731 2.599 3.137 . 0 0 "[ . 1]" 2
373 1 47 PHE QD 1 53 CYS QB 2.000 . 5.500 2.432 1.929 3.928 . 0 0 "[ . 1]" 2
374 1 24 TYR HA 1 47 PHE QE 2.000 . 5.500 2.173 2.049 2.334 . 0 0 "[ . 1]" 2
375 1 47 PHE QE 1 56 THR HB 2.000 . 4.500 3.921 3.607 4.068 . 0 0 "[ . 1]" 2
376 1 47 PHE QE 1 56 THR MG 2.000 . 5.500 2.534 2.479 2.641 . 0 0 "[ . 1]" 2
377 1 45 ASN HA 1 47 PHE HZ 2.000 . 5.000 4.185 3.489 4.682 . 0 0 "[ . 1]" 2
378 1 24 TYR HA 1 47 PHE HZ 2.000 . 5.000 4.313 4.176 4.417 . 0 0 "[ . 1]" 2
379 1 47 PHE QD 1 48 LYS H 2.000 . 5.000 3.998 3.949 4.058 . 0 0 "[ . 1]" 2
380 1 48 LYS H 1 49 THR H 2.000 . 3.500 2.075 1.982 2.273 . 0 0 "[ . 1]" 2
381 1 47 PHE HA 1 48 LYS H 2.000 . 3.000 2.799 2.706 2.896 . 0 0 "[ . 1]" 2
382 1 47 PHE HB3 1 48 LYS H 2.000 . 4.000 1.981 1.935 2.030 . 0 0 "[ . 1]" 2
383 1 47 PHE HB2 1 48 LYS H 2.000 . 4.500 2.766 2.624 2.900 . 0 0 "[ . 1]" 2
384 1 48 LYS H 1 49 THR MG 2.000 . 7.000 4.995 4.657 5.736 . 0 0 "[ . 1]" 2
385 1 48 LYS H 1 52 GLU QB 2.000 . 6.000 3.045 2.732 3.281 . 0 0 "[ . 1]" 2
386 1 48 LYS H 1 48 LYS QB 2.000 . 5.500 2.354 2.285 2.479 . 0 0 "[ . 1]" 2
387 1 49 THR H 1 49 THR HA 2.000 . 3.000 2.900 2.810 2.956 . 0 0 "[ . 1]" 2
388 1 23 PHE QB 1 49 THR H 2.000 . 6.000 3.082 2.580 3.345 . 0 0 "[ . 1]" 2
389 1 23 PHE QD 1 50 ILE H 2.000 . 5.500 3.556 3.120 3.774 . 0 0 "[ . 1]" 2
390 1 49 THR H 1 50 ILE H 2.000 . 4.000 4.323 4.263 4.339 0.339 9 0 "[ . 1]" 2
391 1 50 ILE H 1 51 ASP H 2.000 . 3.000 2.580 2.495 2.716 . 0 0 "[ . 1]" 2
392 1 49 THR HA 1 50 ILE H 2.000 . 3.000 2.637 2.444 2.863 . 0 0 "[ . 1]" 2
393 1 49 THR MG 1 50 ILE H 2.000 . 5.000 3.072 2.322 3.394 . 0 0 "[ . 1]" 2
394 1 23 PHE QB 1 50 ILE HA 2.000 . 4.500 3.457 3.337 3.648 . 0 0 "[ . 1]" 2
395 1 50 ILE HA 1 53 CYS QB 2.000 . 5.000 1.912 1.857 1.950 . 0 0 "[ . 1]" 2
396 1 50 ILE H 1 50 ILE HB 2.000 . 3.500 3.020 2.602 3.603 0.103 4 0 "[ . 1]" 2
397 1 51 ASP HA 1 54 GLN QB 2.000 . 3.500 3.091 2.887 3.231 . 0 0 "[ . 1]" 2
398 1 49 THR HB 1 51 ASP H 2.000 . 3.500 2.462 2.319 2.590 . 0 0 "[ . 1]" 2
399 1 51 ASP H 1 51 ASP QB 2.000 . 4.500 2.357 2.144 2.721 . 0 0 "[ . 1]" 2
400 1 49 THR HB 1 52 GLU H 2.000 . 4.500 4.404 4.022 4.529 0.029 8 0 "[ . 1]" 2
401 1 51 ASP H 1 52 GLU H 2.000 . 3.000 2.986 2.762 3.070 0.070 2 0 "[ . 1]" 2
402 1 52 GLU H 1 52 GLU QB 2.000 . 4.500 2.236 2.057 2.519 . 0 0 "[ . 1]" 2
403 1 52 GLU H 1 53 CYS H 2.000 . 3.000 2.603 2.383 2.690 . 0 0 "[ . 1]" 2
404 1 52 GLU H 1 52 GLU QG 2.000 . 5.500 3.145 1.977 4.016 . 0 0 "[ . 1]" 2
405 1 47 PHE QB 1 53 CYS H 2.000 . 4.500 3.455 3.220 3.785 . 0 0 "[ . 1]" 2
406 1 50 ILE HA 1 53 CYS H 2.000 . 4.500 3.445 3.202 3.632 . 0 0 "[ . 1]" 2
407 1 52 GLU HA 1 53 CYS H 2.000 . 4.500 3.496 3.485 3.506 . 0 0 "[ . 1]" 2
408 1 52 GLU QB 1 53 CYS H 2.000 . 4.500 2.771 2.691 2.880 . 0 0 "[ . 1]" 2
409 1 52 GLU QG 1 53 CYS H 2.000 . 5.000 4.265 3.999 4.467 . 0 0 "[ . 1]" 2
410 1 53 CYS H 1 53 CYS QB 2.000 . 4.000 2.149 2.039 2.195 . 0 0 "[ . 1]" 2
411 1 51 ASP H 1 54 GLN H 2.000 . 5.000 4.497 4.339 4.868 . 0 0 "[ . 1]" 2
412 1 52 GLU H 1 54 GLN H 2.000 . 5.000 4.272 4.134 4.478 . 0 0 "[ . 1]" 2
413 1 53 CYS H 1 54 GLN H 2.000 . 3.500 2.647 2.513 2.787 . 0 0 "[ . 1]" 2
414 1 54 GLN H 1 55 ARG H 2.000 . 3.500 2.718 2.425 2.860 . 0 0 "[ . 1]" 2
415 1 50 ILE HA 1 54 GLN H 2.000 . 5.000 3.751 3.369 4.228 . 0 0 "[ . 1]" 2
416 1 51 ASP HA 1 54 GLN H 2.000 . 3.500 3.582 3.533 3.660 0.160 7 0 "[ . 1]" 2
417 1 53 CYS HA 1 54 GLN H 2.000 . 3.500 3.545 3.512 3.566 0.066 7 0 "[ . 1]" 2
418 1 53 CYS QB 1 54 GLN H 2.000 . 3.500 2.526 2.180 2.850 . 0 0 "[ . 1]" 2
419 1 54 GLN H 1 54 GLN HB3 2.000 . 4.000 2.638 2.527 2.799 . 0 0 "[ . 1]" 2
420 1 54 GLN H 1 54 GLN HB2 2.000 . 4.000 2.467 2.319 2.586 . 0 0 "[ . 1]" 2
421 1 54 GLN HA 1 54 GLN HB3 2.000 . 3.000 3.025 3.011 3.034 0.034 6 0 "[ . 1]" 2
422 1 54 GLN HA 1 54 GLN HB2 2.000 . 3.000 2.526 2.477 2.601 . 0 0 "[ . 1]" 2
423 1 54 GLN HA 1 58 ALA MB 2.000 . 4.500 2.641 1.785 3.855 0.015 9 0 "[ . 1]" 2
424 1 50 ILE HB 1 54 GLN H 2.000 . 5.000 4.966 4.628 5.218 0.218 7 0 "[ . 1]" 2
425 1 55 ARG H 1 56 THR H 2.000 . 3.500 2.810 2.476 3.027 . 0 0 "[ . 1]" 2
426 1 51 ASP HA 1 55 ARG H 2.000 . 4.500 4.420 4.124 4.535 0.035 9 0 "[ . 1]" 2
427 1 54 GLN HA 1 55 ARG H 2.000 . 4.500 3.562 3.537 3.584 . 0 0 "[ . 1]" 2
428 1 54 GLN HB3 1 55 ARG H 2.000 . 4.000 2.476 2.059 2.737 . 0 0 "[ . 1]" 2
429 1 54 GLN HB2 1 55 ARG H 2.000 . 4.500 3.747 3.574 3.874 . 0 0 "[ . 1]" 2
430 1 54 GLN QG 1 55 ARG H 2.000 . 5.500 3.769 3.333 4.251 . 0 0 "[ . 1]" 2
431 1 55 ARG H 1 55 ARG QB 2.000 . 4.500 2.217 2.099 2.339 . 0 0 "[ . 1]" 2
432 1 53 CYS HA 1 56 THR H 2.000 . 4.500 3.948 3.785 4.263 . 0 0 "[ . 1]" 2
433 1 56 THR H 1 56 THR MG 2.000 . 6.000 1.926 1.885 1.956 . 0 0 "[ . 1]" 2
434 1 55 ARG QB 1 56 THR H 2.000 . 5.000 2.518 2.092 2.948 . 0 0 "[ . 1]" 2
435 1 53 CYS HA 1 57 CYS H 2.000 . 5.000 3.824 3.585 4.063 . 0 0 "[ . 1]" 2
436 1 54 GLN HA 1 57 CYS H 2.000 . 5.000 4.202 3.949 4.333 . 0 0 "[ . 1]" 2
437 1 56 THR HA 1 57 CYS H 2.000 . 5.000 3.619 3.601 3.631 . 0 0 "[ . 1]" 2
438 1 57 CYS H 1 57 CYS QB 2.000 . 4.500 2.321 2.226 2.380 . 0 0 "[ . 1]" 2
439 1 54 GLN HA 1 58 ALA H 2.000 . 4.000 2.918 2.570 3.409 . 0 0 "[ . 1]" 2
440 1 57 CYS HA 1 58 ALA H 2.000 . 5.000 3.569 3.513 3.590 . 0 0 "[ . 1]" 2
441 1 57 CYS QB 1 58 ALA H 2.000 . 5.500 2.537 2.132 2.895 . 0 0 "[ . 1]" 2
442 1 56 THR MG 1 58 ALA H 2.000 . 4.500 3.754 3.630 3.838 . 0 0 "[ . 1]" 2
443 1 58 ALA HA 1 59 ALA H 2.000 . 3.500 2.619 2.145 3.530 0.030 5 0 "[ . 1]" 2
444 1 59 ALA H 1 59 ALA MB 2.000 . 6.000 2.577 2.108 2.998 . 0 0 "[ . 1]" 2
445 1 59 ALA MB 1 60 LYS H 2.000 . 6.000 2.840 1.996 3.547 . 0 0 "[ . 1]" 2
446 1 59 ALA HA 1 60 LYS H 2.000 . 4.500 2.804 2.169 3.584 . 0 0 "[ . 1]" 2
447 1 61 TYR HA 1 61 TYR QD 2.000 . 6.000 2.492 2.168 3.042 . 0 0 "[ . 1]" 2
448 1 61 TYR H 1 61 TYR QB 2.000 . 5.000 2.610 2.276 3.187 . 0 0 "[ . 1]" 2
449 1 61 TYR QB 1 61 TYR QD 2.000 . 6.000 2.167 2.150 2.192 . 0 0 "[ . 1]" 2
450 1 62 GLY QA 1 63 ARG H 2.000 . 5.500 2.215 2.146 2.357 . 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 32
_Distance_constraint_stats_list.Viol_count 104
_Distance_constraint_stats_list.Viol_total 84.764
_Distance_constraint_stats_list.Viol_max 0.260
_Distance_constraint_stats_list.Viol_rms 0.0510
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0265
_Distance_constraint_stats_list.Viol_average_violations_only 0.0815
_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 5 THR 0.188 0.072 5 0 "[ . 1]"
1 6 PHE 0.000 0.000 . 0 "[ . 1]"
1 8 ASN 0.188 0.072 5 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 22 ALA 4.562 0.260 2 0 "[ . 1]"
1 23 PHE 0.333 0.125 10 0 "[ . 1]"
1 24 TYR 0.316 0.121 4 0 "[ . 1]"
1 26 ASN 1.653 0.151 8 0 "[ . 1]"
1 31 LYS 1.653 0.151 8 0 "[ . 1]"
1 33 GLN 0.316 0.121 4 0 "[ . 1]"
1 35 PHE 4.562 0.260 2 0 "[ . 1]"
1 47 PHE 0.333 0.125 10 0 "[ . 1]"
1 49 THR 0.340 0.048 3 0 "[ . 1]"
1 50 ILE 0.271 0.141 7 0 "[ . 1]"
1 51 ASP 0.079 0.047 5 0 "[ . 1]"
1 52 GLU 0.058 0.032 10 0 "[ . 1]"
1 53 CYS 0.607 0.088 4 0 "[ . 1]"
1 54 GLN 0.681 0.141 7 0 "[ . 1]"
1 55 ARG 0.079 0.047 5 0 "[ . 1]"
1 56 THR 0.058 0.032 10 0 "[ . 1]"
1 57 CYS 0.267 0.088 4 0 "[ . 1]"
1 58 ALA 0.410 0.097 9 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 5 THR O 1 8 ASN H 2.300 . 2.500 1.881 1.747 2.395 0.053 7 0 "[ . 1]" 3
2 1 5 THR O 1 8 ASN N 3.000 2.500 3.300 2.854 2.713 3.372 0.072 5 0 "[ . 1]" 3
3 1 6 PHE O 1 9 LEU H 2.300 . 2.500 1.987 1.805 2.223 . 0 0 "[ . 1]" 3
4 1 6 PHE O 1 9 LEU N 3.000 2.500 3.300 2.586 2.549 2.686 . 0 0 "[ . 1]" 3
5 1 23 PHE O 1 47 PHE H 2.300 . 2.500 1.789 1.675 1.922 0.125 10 0 "[ . 1]" 3
6 1 23 PHE O 1 47 PHE N 3.000 2.500 3.300 2.535 2.499 2.558 0.001 9 0 "[ . 1]" 3
7 1 26 ASN O 1 31 LYS N 3.000 2.500 3.300 3.402 3.322 3.451 0.151 8 0 "[ . 1]" 3
8 1 24 TYR O 1 33 GLN N 3.000 2.500 3.300 2.704 2.598 2.775 . 0 0 "[ . 1]" 3
9 1 22 ALA O 1 35 PHE N 3.000 2.500 3.300 2.550 2.524 2.583 . 0 0 "[ . 1]" 3
10 1 26 ASN N 1 31 LYS O 3.000 2.500 3.300 2.883 2.731 2.948 . 0 0 "[ . 1]" 3
11 1 24 TYR N 1 33 GLN O 3.000 2.500 3.300 2.847 2.769 2.904 . 0 0 "[ . 1]" 3
12 1 22 ALA N 1 35 PHE O 3.000 2.500 3.300 3.463 3.426 3.526 0.226 2 0 "[ . 1]" 3
13 1 23 PHE H 1 47 PHE O 2.300 . 2.500 2.297 2.172 2.432 . 0 0 "[ . 1]" 3
14 1 23 PHE N 1 47 PHE O 3.000 2.500 3.300 3.203 3.111 3.319 0.019 8 0 "[ . 1]" 3
15 1 49 THR O 1 53 CYS N 3.000 2.500 3.300 3.323 3.272 3.348 0.048 3 0 "[ . 1]" 3
16 1 50 ILE O 1 54 GLN N 3.000 2.500 3.300 2.703 2.560 3.042 . 0 0 "[ . 1]" 3
17 1 51 ASP O 1 55 ARG N 3.000 2.500 3.300 3.216 3.109 3.347 0.047 5 0 "[ . 1]" 3
18 1 52 GLU O 1 56 THR N 3.000 2.500 3.300 3.136 2.938 3.332 0.032 10 0 "[ . 1]" 3
19 1 53 CYS O 1 57 CYS N 3.000 2.500 3.300 3.208 2.985 3.388 0.088 4 0 "[ . 1]" 3
20 1 54 GLN O 1 58 ALA N 3.000 2.500 3.300 2.865 2.596 3.154 . 0 0 "[ . 1]" 3
21 1 26 ASN O 1 31 LYS H 2.300 . 2.500 2.562 2.535 2.581 0.081 3 0 "[ . 1]" 3
22 1 24 TYR O 1 33 GLN H 2.300 . 2.500 1.781 1.679 1.851 0.121 4 0 "[ . 1]" 3
23 1 22 ALA O 1 35 PHE H 2.300 . 2.500 1.661 1.628 1.728 0.172 3 0 "[ . 1]" 3
24 1 26 ASN H 1 31 LYS O 2.300 . 2.500 1.916 1.779 1.984 0.021 2 0 "[ . 1]" 3
25 1 24 TYR H 1 33 GLN O 2.300 . 2.500 1.901 1.827 1.960 . 0 0 "[ . 1]" 3
26 1 22 ALA H 1 35 PHE O 2.300 . 2.500 2.654 2.582 2.760 0.260 2 0 "[ . 1]" 3
27 1 49 THR O 1 53 CYS H 2.300 . 2.500 2.486 2.386 2.525 0.025 10 0 "[ . 1]" 3
28 1 50 ILE O 1 54 GLN H 2.300 . 2.500 1.866 1.659 2.120 0.141 7 0 "[ . 1]" 3
29 1 51 ASP O 1 55 ARG H 2.300 . 2.500 2.270 2.144 2.404 . 0 0 "[ . 1]" 3
30 1 52 GLU O 1 56 THR H 2.300 . 2.500 2.221 1.992 2.506 0.006 10 0 "[ . 1]" 3
31 1 53 CYS O 1 57 CYS H 2.300 . 2.500 2.281 2.112 2.480 . 0 0 "[ . 1]" 3
32 1 54 GLN O 1 58 ALA H 2.300 . 2.500 2.422 1.749 2.597 0.097 9 0 "[ . 1]" 3
stop_
save_
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