NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604761 |
5aay   |
25736 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5aay
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 493
_Distance_constraint_stats_list.Viol_count 464
_Distance_constraint_stats_list.Viol_total 146.127
_Distance_constraint_stats_list.Viol_max 0.105
_Distance_constraint_stats_list.Viol_rms 0.0047
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0157
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 0.063 0.018 17 0 "[ . 1 . 2]"
1 3 PRO 0.071 0.018 17 0 "[ . 1 . 2]"
1 4 PRO 0.011 0.008 2 0 "[ . 1 . 2]"
1 5 ASP 0.250 0.019 20 0 "[ . 1 . 2]"
1 6 PHE 0.194 0.017 12 0 "[ . 1 . 2]"
1 7 CYS 0.168 0.019 20 0 "[ . 1 . 2]"
1 8 CYS 0.556 0.024 5 0 "[ . 1 . 2]"
1 9 PRO 0.083 0.025 16 0 "[ . 1 . 2]"
1 10 LYS 0.552 0.036 4 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLN 0.270 0.019 4 0 "[ . 1 . 2]"
1 13 TYR 0.158 0.010 18 0 "[ . 1 . 2]"
1 14 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 0.876 0.054 1 0 "[ . 1 . 2]"
1 16 PRO 0.086 0.017 7 0 "[ . 1 . 2]"
1 17 ASP 0.741 0.050 16 0 "[ . 1 . 2]"
1 18 MET 0.748 0.050 16 0 "[ . 1 . 2]"
1 19 ASP 0.299 0.022 2 0 "[ . 1 . 2]"
1 20 THR 0.407 0.015 6 0 "[ . 1 . 2]"
1 21 LEU 1.233 0.054 1 0 "[ . 1 . 2]"
1 22 GLN 0.401 0.024 2 0 "[ . 1 . 2]"
1 23 ILE 0.576 0.039 2 0 "[ . 1 . 2]"
1 24 HIS 0.486 0.024 5 0 "[ . 1 . 2]"
1 25 VAL 1.083 0.056 19 0 "[ . 1 . 2]"
1 26 MET 1.248 0.056 19 0 "[ . 1 . 2]"
1 27 GLU 0.661 0.082 16 0 "[ . 1 . 2]"
1 28 CYS 0.775 0.054 2 0 "[ . 1 . 2]"
1 29 ILE 2.145 0.105 18 0 "[ . 1 . 2]"
1 30 GLU 0.013 0.004 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 ASP H 1 5 ASP HA 3.000 . 3.500 2.863 2.277 2.949 . 0 0 "[ . 1 . 2]" 1
2 1 5 ASP H 1 5 ASP QB 3.000 . 3.500 2.437 2.156 3.081 . 0 0 "[ . 1 . 2]" 1
3 1 6 PHE H 1 6 PHE HB3 4.000 . 4.750 3.685 3.604 4.000 . 0 0 "[ . 1 . 2]" 1
4 1 6 PHE H 1 6 PHE HB2 3.000 . 3.500 2.610 2.356 3.443 . 0 0 "[ . 1 . 2]" 1
5 1 6 PHE H 1 6 PHE QD 4.000 . 4.750 2.300 1.975 2.807 . 0 0 "[ . 1 . 2]" 1
6 1 6 PHE HA 1 6 PHE HB3 3.000 . 3.500 2.441 2.359 2.591 . 0 0 "[ . 1 . 2]" 1
7 1 6 PHE HA 1 6 PHE QD 3.000 . 3.500 3.019 2.657 3.172 . 0 0 "[ . 1 . 2]" 1
8 1 6 PHE HB3 1 6 PHE QD 3.000 . 3.500 2.348 2.260 2.519 . 0 0 "[ . 1 . 2]" 1
9 1 6 PHE HB2 1 6 PHE QD 3.000 . 3.500 2.456 2.291 2.663 . 0 0 "[ . 1 . 2]" 1
10 1 7 CYS H 1 7 CYS HA 3.000 . 3.500 2.944 2.939 2.948 . 0 0 "[ . 1 . 2]" 1
11 1 7 CYS H 1 7 CYS QB 3.000 . 3.500 2.596 2.326 3.059 . 0 0 "[ . 1 . 2]" 1
12 1 8 CYS H 1 8 CYS HB3 3.000 . 3.500 2.491 2.454 2.551 . 0 0 "[ . 1 . 2]" 1
13 1 8 CYS H 1 8 CYS HB2 3.000 . 3.500 2.602 2.503 2.817 . 0 0 "[ . 1 . 2]" 1
14 1 8 CYS HA 1 8 CYS HB2 3.000 . 3.500 2.460 2.442 2.486 . 0 0 "[ . 1 . 2]" 1
15 1 10 LYS H 1 10 LYS HB3 3.000 . 3.500 3.385 3.354 3.456 . 0 0 "[ . 1 . 2]" 1
16 1 10 LYS H 1 10 LYS HB2 3.000 . 3.500 2.221 2.123 2.353 . 0 0 "[ . 1 . 2]" 1
17 1 10 LYS H 1 10 LYS QG 4.000 . 4.750 3.546 3.318 3.988 . 0 0 "[ . 1 . 2]" 1
18 1 10 LYS H 1 10 LYS QD 5.000 . 6.000 4.207 2.735 5.016 . 0 0 "[ . 1 . 2]" 1
19 1 10 LYS HA 1 10 LYS HB3 3.000 . 3.500 2.770 2.745 2.779 . 0 0 "[ . 1 . 2]" 1
20 1 10 LYS HA 1 10 LYS HB2 3.000 . 3.500 2.916 2.904 2.936 . 0 0 "[ . 1 . 2]" 1
21 1 10 LYS HA 1 10 LYS QG 3.000 . 3.500 2.441 2.114 2.611 . 0 0 "[ . 1 . 2]" 1
22 1 10 LYS HA 1 10 LYS QD 4.000 . 4.750 2.457 1.963 3.554 . 0 0 "[ . 1 . 2]" 1
23 1 10 LYS HB3 1 10 LYS QD 3.000 . 3.500 2.574 2.084 3.508 0.008 4 0 "[ . 1 . 2]" 1
24 1 10 LYS HB3 1 10 LYS QE 4.000 . 4.750 3.437 1.987 4.075 . 0 0 "[ . 1 . 2]" 1
25 1 10 LYS HB2 1 10 LYS QD 3.000 . 3.500 3.158 2.263 3.452 . 0 0 "[ . 1 . 2]" 1
26 1 10 LYS HB2 1 10 LYS QE 4.000 . 4.750 3.769 2.149 4.253 . 0 0 "[ . 1 . 2]" 1
27 1 11 CYS H 1 11 CYS HB3 3.000 . 3.500 3.282 3.095 3.424 . 0 0 "[ . 1 . 2]" 1
28 1 11 CYS H 1 11 CYS HB2 4.000 . 4.750 3.837 3.772 3.875 . 0 0 "[ . 1 . 2]" 1
29 1 11 CYS HA 1 11 CYS HB3 2.500 . 2.800 2.417 2.356 2.482 . 0 0 "[ . 1 . 2]" 1
30 1 11 CYS HA 1 11 CYS HB2 3.000 . 3.500 2.482 2.416 2.556 . 0 0 "[ . 1 . 2]" 1
31 1 12 GLN H 1 12 GLN HA 2.500 . 2.800 2.272 2.269 2.277 . 0 0 "[ . 1 . 2]" 1
32 1 12 GLN H 1 12 GLN HE22 5.000 . 6.000 4.694 3.834 5.802 . 0 0 "[ . 1 . 2]" 1
33 1 12 GLN H 1 12 GLN QG 3.000 . 3.500 2.880 2.519 3.463 . 0 0 "[ . 1 . 2]" 1
34 1 12 GLN HA 1 12 GLN HE22 5.000 . 6.000 4.277 3.101 5.261 . 0 0 "[ . 1 . 2]" 1
35 1 12 GLN HE22 1 12 GLN QG 3.000 . 3.500 3.264 3.216 3.426 . 0 0 "[ . 1 . 2]" 1
36 1 13 TYR H 1 13 TYR HA 3.000 . 3.500 2.805 2.788 2.946 . 0 0 "[ . 1 . 2]" 1
37 1 13 TYR H 1 13 TYR HB3 3.000 . 3.500 2.361 2.294 2.427 . 0 0 "[ . 1 . 2]" 1
38 1 13 TYR H 1 13 TYR HB2 3.000 . 3.500 2.731 2.643 3.233 . 0 0 "[ . 1 . 2]" 1
39 1 13 TYR H 1 13 TYR QD 5.000 . 6.000 4.148 4.075 4.183 . 0 0 "[ . 1 . 2]" 1
40 1 13 TYR HA 1 13 TYR HB2 3.000 . 3.500 2.371 2.346 2.396 . 0 0 "[ . 1 . 2]" 1
41 1 13 TYR HA 1 13 TYR QD 3.000 . 3.500 2.845 2.610 2.998 . 0 0 "[ . 1 . 2]" 1
42 1 13 TYR HA 1 13 TYR QE 5.000 . 6.000 4.785 4.708 4.854 . 0 0 "[ . 1 . 2]" 1
43 1 13 TYR HB3 1 13 TYR QD 3.000 . 3.500 2.340 2.284 2.388 . 0 0 "[ . 1 . 2]" 1
44 1 13 TYR HB2 1 13 TYR QD 3.000 . 3.500 2.473 2.406 2.585 . 0 0 "[ . 1 . 2]" 1
45 1 14 GLN H 1 14 GLN HA 3.000 . 3.500 2.924 2.866 2.949 . 0 0 "[ . 1 . 2]" 1
46 1 14 GLN H 1 14 GLN QB 3.000 . 3.500 2.404 2.093 2.969 . 0 0 "[ . 1 . 2]" 1
47 1 14 GLN H 1 14 GLN QG 4.000 . 4.750 3.287 1.989 4.210 . 0 0 "[ . 1 . 2]" 1
48 1 14 GLN HA 1 14 GLN HE22 5.000 . 6.000 5.518 4.471 5.951 . 0 0 "[ . 1 . 2]" 1
49 1 15 ALA H 1 15 ALA HA 3.000 . 3.500 2.937 2.882 2.949 . 0 0 "[ . 1 . 2]" 1
50 1 15 ALA H 1 15 ALA MB 3.000 . 3.500 2.421 2.161 2.569 . 0 0 "[ . 1 . 2]" 1
51 1 17 ASP H 1 17 ASP HA 3.000 . 3.500 2.890 2.863 2.906 . 0 0 "[ . 1 . 2]" 1
52 1 17 ASP H 1 17 ASP QB 3.000 . 3.500 2.771 2.683 2.912 . 0 0 "[ . 1 . 2]" 1
53 1 18 MET H 1 18 MET HA 3.000 . 3.500 2.867 2.779 2.923 . 0 0 "[ . 1 . 2]" 1
54 1 18 MET H 1 18 MET ME 5.000 . 6.000 5.037 3.234 5.862 . 0 0 "[ . 1 . 2]" 1
55 1 18 MET H 1 18 MET QB 3.000 . 3.500 2.240 2.066 2.652 . 0 0 "[ . 1 . 2]" 1
56 1 18 MET H 1 18 MET QG 4.000 . 4.750 3.380 1.978 3.994 . 0 0 "[ . 1 . 2]" 1
57 1 18 MET HA 1 18 MET ME 5.000 . 6.000 4.293 3.605 4.682 . 0 0 "[ . 1 . 2]" 1
58 1 18 MET HA 1 18 MET QG 3.000 . 3.500 2.247 2.018 3.330 . 0 0 "[ . 1 . 2]" 1
59 1 18 MET QB 1 18 MET ME 3.000 . 3.500 2.982 2.023 3.503 0.003 19 0 "[ . 1 . 2]" 1
60 1 19 ASP H 1 19 ASP HA 3.000 . 3.500 2.829 2.813 2.842 . 0 0 "[ . 1 . 2]" 1
61 1 19 ASP H 1 19 ASP QB 3.000 . 3.500 2.284 2.072 2.687 . 0 0 "[ . 1 . 2]" 1
62 1 20 THR H 1 20 THR HA 3.000 . 3.500 2.794 2.783 2.804 . 0 0 "[ . 1 . 2]" 1
63 1 20 THR H 1 20 THR HB 3.000 . 3.500 2.643 2.554 2.818 . 0 0 "[ . 1 . 2]" 1
64 1 20 THR HA 1 20 THR HB 3.000 . 3.500 3.022 3.007 3.026 . 0 0 "[ . 1 . 2]" 1
65 1 20 THR HA 1 20 THR MG 3.000 . 3.500 2.353 2.164 2.463 . 0 0 "[ . 1 . 2]" 1
66 1 21 LEU H 1 21 LEU HA 3.000 . 3.500 2.820 2.802 2.835 . 0 0 "[ . 1 . 2]" 1
67 1 21 LEU H 1 21 LEU HB3 3.000 . 3.500 2.383 2.289 2.528 . 0 0 "[ . 1 . 2]" 1
68 1 21 LEU H 1 21 LEU HB2 2.500 . 2.800 2.647 2.480 2.761 . 0 0 "[ . 1 . 2]" 1
69 1 21 LEU H 1 21 LEU HG 5.000 . 6.000 4.393 4.302 4.471 . 0 0 "[ . 1 . 2]" 1
70 1 21 LEU H 1 21 LEU MD1 5.000 . 6.000 4.196 4.020 4.286 . 0 0 "[ . 1 . 2]" 1
71 1 21 LEU H 1 21 LEU MD2 5.000 . 6.000 4.145 4.048 4.237 . 0 0 "[ . 1 . 2]" 1
72 1 21 LEU HA 1 21 LEU HB2 2.500 . 2.800 2.397 2.353 2.462 . 0 0 "[ . 1 . 2]" 1
73 1 21 LEU HA 1 21 LEU HG 3.000 . 3.500 3.049 2.838 3.369 . 0 0 "[ . 1 . 2]" 1
74 1 21 LEU HA 1 21 LEU MD1 3.000 . 3.500 2.361 1.990 2.746 . 0 0 "[ . 1 . 2]" 1
75 1 21 LEU HB3 1 21 LEU HG 3.000 . 3.500 2.599 2.392 2.727 . 0 0 "[ . 1 . 2]" 1
76 1 21 LEU HB2 1 21 LEU MD1 3.000 . 3.500 2.251 2.059 2.443 . 0 0 "[ . 1 . 2]" 1
77 1 21 LEU HB2 1 21 LEU MD2 3.000 . 3.500 2.550 2.331 2.772 . 0 0 "[ . 1 . 2]" 1
78 1 22 GLN H 1 22 GLN HA 3.000 . 3.500 2.813 2.802 2.832 . 0 0 "[ . 1 . 2]" 1
79 1 22 GLN H 1 22 GLN QB 3.000 . 3.500 2.156 2.054 2.401 . 0 0 "[ . 1 . 2]" 1
80 1 22 GLN H 1 22 GLN QG 4.000 . 4.750 3.430 2.465 4.007 . 0 0 "[ . 1 . 2]" 1
81 1 22 GLN HA 1 22 GLN QG 3.000 . 3.500 2.288 2.059 2.536 . 0 0 "[ . 1 . 2]" 1
82 1 22 GLN QB 1 22 GLN HE22 4.000 . 4.750 3.893 3.305 4.395 . 0 0 "[ . 1 . 2]" 1
83 1 22 GLN HE22 1 22 GLN QG 3.000 . 3.500 3.271 3.217 3.402 . 0 0 "[ . 1 . 2]" 1
84 1 23 ILE H 1 23 ILE HA 3.000 . 3.500 2.857 2.834 2.875 . 0 0 "[ . 1 . 2]" 1
85 1 23 ILE H 1 23 ILE HB 2.500 . 2.800 2.566 2.537 2.597 . 0 0 "[ . 1 . 2]" 1
86 1 23 ILE H 1 23 ILE MD 5.000 . 6.000 3.232 3.099 3.400 . 0 0 "[ . 1 . 2]" 1
87 1 23 ILE HA 1 23 ILE HB 3.000 . 3.500 3.025 3.023 3.027 . 0 0 "[ . 1 . 2]" 1
88 1 23 ILE HA 1 23 ILE MG 3.000 . 3.500 2.337 2.242 2.400 . 0 0 "[ . 1 . 2]" 1
89 1 23 ILE HA 1 23 ILE MD 4.000 . 4.750 3.910 3.897 3.922 . 0 0 "[ . 1 . 2]" 1
90 1 24 HIS H 1 24 HIS HA 3.000 . 3.500 2.831 2.829 2.832 . 0 0 "[ . 1 . 2]" 1
91 1 24 HIS H 1 24 HIS HB3 2.500 . 2.800 2.394 2.359 2.424 . 0 0 "[ . 1 . 2]" 1
92 1 24 HIS H 1 24 HIS HB2 3.000 . 3.500 2.675 2.638 2.715 . 0 0 "[ . 1 . 2]" 1
93 1 24 HIS H 1 24 HIS HD2 5.000 . 6.000 4.916 4.811 4.963 . 0 0 "[ . 1 . 2]" 1
94 1 24 HIS HA 1 24 HIS HB2 2.500 . 2.800 2.406 2.391 2.420 . 0 0 "[ . 1 . 2]" 1
95 1 24 HIS HA 1 24 HIS HD2 4.000 . 4.750 4.465 4.266 4.586 . 0 0 "[ . 1 . 2]" 1
96 1 24 HIS HB3 1 24 HIS HD2 3.000 . 3.500 2.741 2.706 2.844 . 0 0 "[ . 1 . 2]" 1
97 1 24 HIS HB2 1 24 HIS HD2 4.000 . 4.750 3.845 3.804 3.916 . 0 0 "[ . 1 . 2]" 1
98 1 25 VAL HA 1 25 VAL HB 2.500 . 2.800 2.581 2.524 2.612 . 0 0 "[ . 1 . 2]" 1
99 1 25 VAL HA 1 25 VAL MG1 3.000 . 3.500 2.241 2.127 2.307 . 0 0 "[ . 1 . 2]" 1
100 1 26 MET H 1 26 MET HA 3.000 . 3.500 2.763 2.759 2.767 . 0 0 "[ . 1 . 2]" 1
101 1 26 MET H 1 26 MET ME 5.000 . 6.000 4.859 4.101 5.451 . 0 0 "[ . 1 . 2]" 1
102 1 26 MET H 1 26 MET QB 3.000 . 3.500 2.148 2.041 2.348 . 0 0 "[ . 1 . 2]" 1
103 1 26 MET H 1 26 MET QG 3.000 . 3.500 2.992 2.464 3.487 . 0 0 "[ . 1 . 2]" 1
104 1 26 MET HA 1 26 MET ME 4.000 . 4.750 4.080 2.617 4.607 . 0 0 "[ . 1 . 2]" 1
105 1 26 MET HA 1 26 MET QG 3.000 . 3.500 2.282 2.007 3.352 . 0 0 "[ . 1 . 2]" 1
106 1 26 MET QB 1 26 MET ME 3.000 . 3.500 2.714 1.911 3.503 0.003 20 0 "[ . 1 . 2]" 1
107 1 27 GLU H 1 27 GLU HA 3.000 . 3.500 2.947 2.945 2.949 . 0 0 "[ . 1 . 2]" 1
108 1 27 GLU H 1 27 GLU QB 3.000 . 3.500 2.461 2.341 2.523 . 0 0 "[ . 1 . 2]" 1
109 1 27 GLU H 1 27 GLU QG 4.000 . 4.750 3.905 3.123 4.218 . 0 0 "[ . 1 . 2]" 1
110 1 27 GLU HA 1 27 GLU QG 3.000 . 3.500 2.215 2.044 2.387 . 0 0 "[ . 1 . 2]" 1
111 1 28 CYS H 1 28 CYS HA 3.000 . 3.500 2.812 2.763 2.935 . 0 0 "[ . 1 . 2]" 1
112 1 28 CYS H 1 28 CYS HB3 2.500 . 2.800 2.568 2.480 2.803 0.003 11 0 "[ . 1 . 2]" 1
113 1 28 CYS H 1 28 CYS HB2 2.500 . 2.800 2.548 2.308 2.801 0.001 18 0 "[ . 1 . 2]" 1
114 1 28 CYS HA 1 28 CYS HB2 2.500 . 2.800 2.470 2.423 2.622 . 0 0 "[ . 1 . 2]" 1
115 1 29 ILE H 1 29 ILE HA 3.000 . 3.500 2.890 2.818 2.937 . 0 0 "[ . 1 . 2]" 1
116 1 29 ILE H 1 29 ILE HB 3.000 . 3.500 2.995 2.619 3.605 0.105 18 0 "[ . 1 . 2]" 1
117 1 29 ILE H 1 29 ILE MG 4.000 . 4.750 3.379 1.929 3.814 . 0 0 "[ . 1 . 2]" 1
118 1 29 ILE H 1 29 ILE MD 4.000 . 4.750 3.134 2.022 3.709 . 0 0 "[ . 1 . 2]" 1
119 1 29 ILE HA 1 29 ILE HB 3.000 . 3.500 2.844 2.326 3.014 . 0 0 "[ . 1 . 2]" 1
120 1 29 ILE HA 1 29 ILE MG 3.000 . 3.500 2.270 2.006 2.491 . 0 0 "[ . 1 . 2]" 1
121 1 29 ILE HA 1 29 ILE MD 4.000 . 4.750 3.730 2.272 4.187 . 0 0 "[ . 1 . 2]" 1
122 1 29 ILE HB 1 29 ILE MD 3.000 . 3.500 2.489 2.137 3.234 . 0 0 "[ . 1 . 2]" 1
123 1 29 ILE MD 1 29 ILE MG 3.000 . 3.500 2.145 1.796 2.412 0.004 18 0 "[ . 1 . 2]" 1
124 1 30 GLU H 1 30 GLU HA 3.000 . 3.500 2.886 2.274 2.948 . 0 0 "[ . 1 . 2]" 1
125 1 30 GLU H 1 30 GLU QB 3.000 . 3.500 2.599 2.105 3.369 . 0 0 "[ . 1 . 2]" 1
126 1 30 GLU H 1 30 GLU QG 3.000 . 3.500 2.815 1.970 3.503 0.003 9 0 "[ . 1 . 2]" 1
127 1 30 GLU HA 1 30 GLU QG 3.000 . 3.500 2.662 2.107 3.388 . 0 0 "[ . 1 . 2]" 1
128 1 2 SER HA 1 3 PRO QD 3.000 . 3.500 2.342 1.941 3.518 0.018 17 0 "[ . 1 . 2]" 1
129 1 3 PRO HA 1 4 PRO QD 2.500 . 2.800 2.030 1.913 2.224 . 0 0 "[ . 1 . 2]" 1
130 1 3 PRO QB 1 4 PRO QD 3.000 . 3.500 2.750 1.917 3.508 0.008 2 0 "[ . 1 . 2]" 1
131 1 4 PRO HA 1 5 ASP H 2.500 . 2.800 2.303 2.149 2.703 . 0 0 "[ . 1 . 2]" 1
132 1 4 PRO QB 1 5 ASP H 4.000 . 4.750 2.945 2.200 3.844 . 0 0 "[ . 1 . 2]" 1
133 1 4 PRO QD 1 5 ASP H 5.000 . 6.000 4.924 4.550 5.007 . 0 0 "[ . 1 . 2]" 1
134 1 5 ASP H 1 6 PHE H 3.000 . 3.500 2.286 1.991 3.322 . 0 0 "[ . 1 . 2]" 1
135 1 5 ASP HA 1 6 PHE H 3.000 . 3.500 3.302 3.199 3.473 . 0 0 "[ . 1 . 2]" 1
136 1 5 ASP HA 1 6 PHE QD 5.000 . 6.000 4.865 4.228 5.367 . 0 0 "[ . 1 . 2]" 1
137 1 5 ASP QB 1 6 PHE H 3.000 . 3.500 3.294 1.918 3.517 0.017 12 0 "[ . 1 . 2]" 1
138 1 5 ASP QB 1 6 PHE QD 4.000 . 4.750 3.616 2.613 4.296 . 0 0 "[ . 1 . 2]" 1
139 1 5 ASP QB 1 6 PHE QE 4.000 . 4.750 3.817 3.260 4.375 . 0 0 "[ . 1 . 2]" 1
140 1 6 PHE H 1 7 CYS H 3.000 . 3.500 3.058 2.634 3.257 . 0 0 "[ . 1 . 2]" 1
141 1 6 PHE HA 1 7 CYS H 3.000 . 3.500 2.794 2.709 2.962 . 0 0 "[ . 1 . 2]" 1
142 1 6 PHE HB3 1 7 CYS H 5.000 . 6.000 4.472 4.364 4.541 . 0 0 "[ . 1 . 2]" 1
143 1 6 PHE HB2 1 7 CYS H 5.000 . 6.000 4.228 4.071 4.302 . 0 0 "[ . 1 . 2]" 1
144 1 6 PHE QD 1 7 CYS H 5.000 . 6.000 4.803 4.590 4.946 . 0 0 "[ . 1 . 2]" 1
145 1 7 CYS H 1 8 CYS H 5.000 . 6.000 4.347 4.225 4.486 . 0 0 "[ . 1 . 2]" 1
146 1 7 CYS HA 1 8 CYS H 3.000 . 3.500 2.156 2.134 2.235 . 0 0 "[ . 1 . 2]" 1
147 1 7 CYS HA 1 8 CYS HB3 4.000 . 4.750 4.620 4.556 4.742 . 0 0 "[ . 1 . 2]" 1
148 1 7 CYS HA 1 8 CYS HB2 5.000 . 6.000 4.510 4.424 4.582 . 0 0 "[ . 1 . 2]" 1
149 1 7 CYS QB 1 8 CYS H 4.000 . 4.750 3.336 2.833 3.730 . 0 0 "[ . 1 . 2]" 1
150 1 8 CYS HA 1 9 PRO QD 2.500 . 2.800 1.937 1.787 1.991 0.013 1 0 "[ . 1 . 2]" 1
151 1 8 CYS HB3 1 9 PRO QD 5.000 . 6.000 4.159 4.038 4.282 . 0 0 "[ . 1 . 2]" 1
152 1 8 CYS HB2 1 9 PRO QD 5.000 . 6.000 3.881 3.771 3.988 . 0 0 "[ . 1 . 2]" 1
153 1 9 PRO HA 1 10 LYS H 4.000 . 4.750 3.339 3.221 3.446 . 0 0 "[ . 1 . 2]" 1
154 1 9 PRO QB 1 10 LYS H 5.000 . 6.000 3.607 3.166 3.852 . 0 0 "[ . 1 . 2]" 1
155 1 9 PRO QG 1 10 LYS H 5.000 . 6.000 3.559 2.920 4.216 . 0 0 "[ . 1 . 2]" 1
156 1 9 PRO QD 1 10 LYS H 4.000 . 4.750 2.796 2.675 2.905 . 0 0 "[ . 1 . 2]" 1
157 1 10 LYS H 1 11 CYS H 3.000 . 3.500 2.291 2.043 2.536 . 0 0 "[ . 1 . 2]" 1
158 1 10 LYS H 1 11 CYS HA 5.000 . 6.000 4.892 4.681 5.091 . 0 0 "[ . 1 . 2]" 1
159 1 10 LYS HA 1 11 CYS H 4.000 . 4.750 3.548 3.525 3.571 . 0 0 "[ . 1 . 2]" 1
160 1 10 LYS HB3 1 11 CYS H 3.000 . 3.500 3.107 3.015 3.217 . 0 0 "[ . 1 . 2]" 1
161 1 10 LYS HB3 1 11 CYS HA 5.000 . 6.000 4.417 4.338 4.468 . 0 0 "[ . 1 . 2]" 1
162 1 10 LYS HB2 1 11 CYS H 3.000 . 3.500 3.017 2.912 3.113 . 0 0 "[ . 1 . 2]" 1
163 1 10 LYS QG 1 11 CYS H 4.000 . 4.750 4.502 4.445 4.579 . 0 0 "[ . 1 . 2]" 1
164 1 11 CYS H 1 12 GLN H 2.500 . 2.800 1.986 1.928 2.063 . 0 0 "[ . 1 . 2]" 1
165 1 11 CYS H 1 12 GLN HA 4.000 . 4.750 4.135 4.091 4.198 . 0 0 "[ . 1 . 2]" 1
166 1 11 CYS H 1 12 GLN QG 5.000 . 6.000 4.523 4.063 5.308 . 0 0 "[ . 1 . 2]" 1
167 1 11 CYS HA 1 12 GLN H 4.000 . 4.750 3.169 3.121 3.280 . 0 0 "[ . 1 . 2]" 1
168 1 11 CYS HA 1 12 GLN HE21 5.000 . 6.000 4.956 3.412 5.970 . 0 0 "[ . 1 . 2]" 1
169 1 11 CYS HA 1 12 GLN QG 5.000 . 6.000 3.945 3.124 5.269 . 0 0 "[ . 1 . 2]" 1
170 1 11 CYS HB3 1 12 GLN H 4.000 . 4.750 4.511 4.361 4.583 . 0 0 "[ . 1 . 2]" 1
171 1 11 CYS HB2 1 12 GLN H 4.000 . 4.750 4.372 4.296 4.420 . 0 0 "[ . 1 . 2]" 1
172 1 12 GLN H 1 13 TYR H 4.000 . 4.750 2.670 2.498 3.019 . 0 0 "[ . 1 . 2]" 1
173 1 12 GLN HA 1 13 TYR H 4.000 . 4.750 3.066 2.426 3.151 . 0 0 "[ . 1 . 2]" 1
174 1 12 GLN QG 1 13 TYR H 5.000 . 6.000 4.543 4.310 4.797 . 0 0 "[ . 1 . 2]" 1
175 1 13 TYR H 1 14 GLN H 5.000 . 6.000 4.598 4.332 4.642 . 0 0 "[ . 1 . 2]" 1
176 1 13 TYR HA 1 14 GLN H 2.500 . 2.800 2.224 2.143 2.310 . 0 0 "[ . 1 . 2]" 1
177 1 13 TYR HB3 1 14 GLN H 4.000 . 4.750 4.127 3.927 4.403 . 0 0 "[ . 1 . 2]" 1
178 1 13 TYR HB2 1 14 GLN H 4.000 . 4.750 3.938 3.784 4.132 . 0 0 "[ . 1 . 2]" 1
179 1 13 TYR QD 1 14 GLN H 3.000 . 3.500 3.110 2.773 3.333 . 0 0 "[ . 1 . 2]" 1
180 1 13 TYR QE 1 14 GLN H 5.000 . 6.000 4.098 3.753 4.539 . 0 0 "[ . 1 . 2]" 1
181 1 14 GLN H 1 15 ALA H 5.000 . 6.000 4.483 4.188 4.614 . 0 0 "[ . 1 . 2]" 1
182 1 14 GLN HA 1 15 ALA H 2.500 . 2.800 2.215 2.140 2.257 . 0 0 "[ . 1 . 2]" 1
183 1 14 GLN QB 1 15 ALA H 4.000 . 4.750 3.221 2.779 3.820 . 0 0 "[ . 1 . 2]" 1
184 1 14 GLN QG 1 15 ALA H 4.000 . 4.750 3.380 1.992 4.331 . 0 0 "[ . 1 . 2]" 1
185 1 15 ALA H 1 16 PRO QD 5.000 . 6.000 4.359 4.190 4.410 . 0 0 "[ . 1 . 2]" 1
186 1 15 ALA HA 1 16 PRO QD 2.500 . 2.800 2.063 1.988 2.108 . 0 0 "[ . 1 . 2]" 1
187 1 15 ALA MB 1 16 PRO QB 5.000 . 6.000 4.673 4.589 4.878 . 0 0 "[ . 1 . 2]" 1
188 1 15 ALA MB 1 16 PRO QG 5.000 . 6.000 3.824 3.665 4.227 . 0 0 "[ . 1 . 2]" 1
189 1 15 ALA MB 1 16 PRO QD 3.000 . 3.500 2.348 2.170 2.826 . 0 0 "[ . 1 . 2]" 1
190 1 16 PRO HA 1 17 ASP H 3.000 . 3.500 3.438 3.419 3.475 . 0 0 "[ . 1 . 2]" 1
191 1 16 PRO QB 1 17 ASP H 3.000 . 3.500 3.491 3.413 3.517 0.017 7 0 "[ . 1 . 2]" 1
192 1 16 PRO QG 1 17 ASP H 3.000 . 3.500 2.802 2.603 2.897 . 0 0 "[ . 1 . 2]" 1
193 1 16 PRO QD 1 17 ASP H 4.000 . 4.750 2.673 2.425 2.824 . 0 0 "[ . 1 . 2]" 1
194 1 17 ASP H 1 18 MET H 5.000 . 6.000 4.329 4.287 4.380 . 0 0 "[ . 1 . 2]" 1
195 1 17 ASP H 1 18 MET HA 4.000 . 4.750 4.782 4.769 4.800 0.050 16 0 "[ . 1 . 2]" 1
196 1 17 ASP HA 1 18 MET H 2.500 . 2.800 2.567 2.239 2.793 . 0 0 "[ . 1 . 2]" 1
197 1 17 ASP QB 1 18 MET H 3.000 . 3.500 2.516 1.960 3.251 . 0 0 "[ . 1 . 2]" 1
198 1 18 MET H 1 19 ASP H 3.000 . 3.500 2.414 2.174 2.715 . 0 0 "[ . 1 . 2]" 1
199 1 18 MET HA 1 19 ASP H 4.000 . 4.750 3.491 3.477 3.532 . 0 0 "[ . 1 . 2]" 1
200 1 18 MET QB 1 19 ASP H 3.000 . 3.500 2.886 2.644 3.502 0.002 16 0 "[ . 1 . 2]" 1
201 1 19 ASP H 1 20 THR H 3.000 . 3.500 2.755 2.647 2.814 . 0 0 "[ . 1 . 2]" 1
202 1 19 ASP H 1 20 THR HB 5.000 . 6.000 4.973 4.841 5.130 . 0 0 "[ . 1 . 2]" 1
203 1 19 ASP HA 1 20 THR H 4.000 . 4.750 3.568 3.558 3.572 . 0 0 "[ . 1 . 2]" 1
204 1 19 ASP QB 1 20 THR H 3.000 . 3.500 2.366 2.221 3.127 . 0 0 "[ . 1 . 2]" 1
205 1 20 THR H 1 21 LEU H 3.000 . 3.500 2.684 2.646 2.720 . 0 0 "[ . 1 . 2]" 1
206 1 20 THR H 1 21 LEU HB3 5.000 . 6.000 4.780 4.650 4.931 . 0 0 "[ . 1 . 2]" 1
207 1 20 THR HA 1 21 LEU H 3.000 . 3.500 3.511 3.507 3.513 0.013 7 0 "[ . 1 . 2]" 1
208 1 20 THR HB 1 21 LEU H 3.000 . 3.500 2.702 2.698 2.719 . 0 0 "[ . 1 . 2]" 1
209 1 21 LEU H 1 22 GLN H 3.000 . 3.500 2.680 2.607 2.745 . 0 0 "[ . 1 . 2]" 1
210 1 21 LEU H 1 22 GLN HA 5.000 . 6.000 5.281 5.228 5.332 . 0 0 "[ . 1 . 2]" 1
211 1 21 LEU HA 1 22 GLN H 4.000 . 4.750 3.553 3.541 3.560 . 0 0 "[ . 1 . 2]" 1
212 1 21 LEU HB3 1 22 GLN H 2.500 . 2.800 2.551 2.461 2.649 . 0 0 "[ . 1 . 2]" 1
213 1 21 LEU HB2 1 22 GLN H 4.000 . 4.750 3.900 3.792 3.984 . 0 0 "[ . 1 . 2]" 1
214 1 21 LEU HG 1 22 GLN H 4.000 . 4.750 3.568 3.320 3.748 . 0 0 "[ . 1 . 2]" 1
215 1 21 LEU HG 1 22 GLN HA 4.000 . 4.750 3.523 3.301 3.722 . 0 0 "[ . 1 . 2]" 1
216 1 21 LEU MD1 1 22 GLN H 5.000 . 6.000 4.524 4.186 4.722 . 0 0 "[ . 1 . 2]" 1
217 1 21 LEU MD2 1 22 GLN H 5.000 . 6.000 3.849 3.500 4.354 . 0 0 "[ . 1 . 2]" 1
218 1 21 LEU MD2 1 22 GLN HA 5.000 . 6.000 4.218 3.796 4.952 . 0 0 "[ . 1 . 2]" 1
219 1 22 GLN H 1 23 ILE H 3.000 . 3.500 2.631 2.570 2.675 . 0 0 "[ . 1 . 2]" 1
220 1 22 GLN H 1 23 ILE HB 5.000 . 6.000 4.965 4.901 5.001 . 0 0 "[ . 1 . 2]" 1
221 1 22 GLN HA 1 23 ILE H 3.000 . 3.500 3.501 3.487 3.524 0.024 2 0 "[ . 1 . 2]" 1
222 1 22 GLN QB 1 23 ILE H 3.000 . 3.500 2.784 2.637 2.870 . 0 0 "[ . 1 . 2]" 1
223 1 22 GLN QG 1 23 ILE H 5.000 . 6.000 4.372 3.843 4.642 . 0 0 "[ . 1 . 2]" 1
224 1 23 ILE H 1 24 HIS H 3.000 . 3.500 2.462 2.371 2.546 . 0 0 "[ . 1 . 2]" 1
225 1 23 ILE H 1 24 HIS HA 5.000 . 6.000 5.106 5.034 5.165 . 0 0 "[ . 1 . 2]" 1
226 1 23 ILE H 1 24 HIS HB3 4.000 . 4.750 4.566 4.444 4.684 . 0 0 "[ . 1 . 2]" 1
227 1 23 ILE HA 1 24 HIS H 4.000 . 4.750 3.502 3.490 3.516 . 0 0 "[ . 1 . 2]" 1
228 1 23 ILE HB 1 24 HIS H 3.000 . 3.500 2.745 2.685 2.822 . 0 0 "[ . 1 . 2]" 1
229 1 23 ILE MG 1 24 HIS H 5.000 . 6.000 3.672 3.600 3.728 . 0 0 "[ . 1 . 2]" 1
230 1 23 ILE MD 1 24 HIS H 5.000 . 6.000 4.372 4.237 4.494 . 0 0 "[ . 1 . 2]" 1
231 1 24 HIS H 1 25 VAL MG1 5.000 . 6.000 4.747 4.501 4.869 . 0 0 "[ . 1 . 2]" 1
232 1 24 HIS H 1 25 VAL MG2 5.000 . 6.000 3.594 3.571 3.640 . 0 0 "[ . 1 . 2]" 1
233 1 24 HIS HD2 1 25 VAL MG1 4.000 . 4.750 2.552 2.324 2.795 . 0 0 "[ . 1 . 2]" 1
234 1 24 HIS HD2 1 25 VAL MG2 4.000 . 4.750 4.263 3.980 4.394 . 0 0 "[ . 1 . 2]" 1
235 1 25 VAL HA 1 26 MET H 3.000 . 3.500 3.508 3.498 3.541 0.041 2 0 "[ . 1 . 2]" 1
236 1 25 VAL HB 1 26 MET H 3.000 . 3.500 3.539 3.524 3.556 0.056 19 0 "[ . 1 . 2]" 1
237 1 25 VAL MG1 1 26 MET H 4.000 . 4.750 4.121 4.032 4.175 . 0 0 "[ . 1 . 2]" 1
238 1 25 VAL MG1 1 26 MET HA 5.000 . 6.000 5.376 5.360 5.384 . 0 0 "[ . 1 . 2]" 1
239 1 25 VAL MG2 1 26 MET H 5.000 . 6.000 1.984 1.897 2.067 . 0 0 "[ . 1 . 2]" 1
240 1 26 MET H 1 27 GLU H 3.000 . 3.500 2.776 2.747 2.803 . 0 0 "[ . 1 . 2]" 1
241 1 26 MET H 1 27 GLU HA 5.000 . 6.000 5.374 5.360 5.387 . 0 0 "[ . 1 . 2]" 1
242 1 26 MET HA 1 27 GLU H 4.000 . 4.750 3.478 3.463 3.503 . 0 0 "[ . 1 . 2]" 1
243 1 26 MET QG 1 27 GLU H 5.000 . 6.000 4.322 2.255 4.649 . 0 0 "[ . 1 . 2]" 1
244 1 27 GLU H 1 28 CYS H 2.500 . 2.800 1.947 1.913 2.144 . 0 0 "[ . 1 . 2]" 1
245 1 27 GLU H 1 28 CYS HA 5.000 . 6.000 4.590 4.488 4.662 . 0 0 "[ . 1 . 2]" 1
246 1 27 GLU H 1 28 CYS HB3 4.000 . 4.750 4.232 4.090 4.605 . 0 0 "[ . 1 . 2]" 1
247 1 27 GLU HA 1 28 CYS H 4.000 . 4.750 3.443 3.197 3.489 . 0 0 "[ . 1 . 2]" 1
248 1 27 GLU QB 1 28 CYS H 3.000 . 3.500 3.043 2.890 3.514 0.014 18 0 "[ . 1 . 2]" 1
249 1 27 GLU QG 1 28 CYS H 4.000 . 4.750 4.491 4.232 4.686 . 0 0 "[ . 1 . 2]" 1
250 1 28 CYS H 1 29 ILE H 4.000 . 4.750 2.635 2.171 2.761 . 0 0 "[ . 1 . 2]" 1
251 1 28 CYS H 1 29 ILE HA 5.000 . 6.000 5.243 4.844 5.344 . 0 0 "[ . 1 . 2]" 1
252 1 28 CYS H 1 29 ILE MG 5.000 . 6.000 5.429 3.581 5.964 . 0 0 "[ . 1 . 2]" 1
253 1 28 CYS HA 1 29 ILE H 3.000 . 3.500 3.466 3.416 3.553 0.053 3 0 "[ . 1 . 2]" 1
254 1 28 CYS HA 1 29 ILE MG 5.000 . 6.000 5.673 4.648 6.054 0.054 2 0 "[ . 1 . 2]" 1
255 1 28 CYS HB3 1 29 ILE H 4.000 . 4.750 2.899 2.115 3.160 . 0 0 "[ . 1 . 2]" 1
256 1 28 CYS HB3 1 29 ILE MG 5.000 . 6.000 4.640 2.674 5.449 . 0 0 "[ . 1 . 2]" 1
257 1 29 ILE H 1 30 GLU H 4.000 . 4.750 4.508 4.289 4.559 . 0 0 "[ . 1 . 2]" 1
258 1 29 ILE HA 1 30 GLU H 2.500 . 2.800 2.164 2.140 2.185 . 0 0 "[ . 1 . 2]" 1
259 1 29 ILE MG 1 30 GLU H 5.000 . 6.000 2.917 2.367 4.160 . 0 0 "[ . 1 . 2]" 1
260 1 4 PRO QB 1 6 PHE H 5.000 . 6.000 3.076 2.108 4.858 . 0 0 "[ . 1 . 2]" 1
261 1 4 PRO QB 1 6 PHE QE 5.000 . 6.000 4.844 3.070 6.003 0.003 15 0 "[ . 1 . 2]" 1
262 1 5 ASP HA 1 7 CYS H 3.000 . 3.500 3.504 3.436 3.519 0.019 20 0 "[ . 1 . 2]" 1
263 1 5 ASP QB 1 7 CYS H 4.000 . 4.750 4.566 3.790 4.760 0.010 15 0 "[ . 1 . 2]" 1
264 1 10 LYS H 1 12 GLN H 4.000 . 4.750 3.183 2.907 3.477 . 0 0 "[ . 1 . 2]" 1
265 1 10 LYS HB3 1 12 GLN H 5.000 . 6.000 4.990 4.879 5.063 . 0 0 "[ . 1 . 2]" 1
266 1 10 LYS HB2 1 12 GLN H 5.000 . 6.000 4.752 4.637 4.829 . 0 0 "[ . 1 . 2]" 1
267 1 11 CYS H 1 13 TYR H 5.000 . 6.000 3.112 3.008 3.999 . 0 0 "[ . 1 . 2]" 1
268 1 11 CYS HA 1 13 TYR H 5.000 . 6.000 4.414 4.315 5.665 . 0 0 "[ . 1 . 2]" 1
269 1 13 TYR QD 1 15 ALA H 5.000 . 6.000 4.676 3.619 5.186 . 0 0 "[ . 1 . 2]" 1
270 1 13 TYR QD 1 15 ALA HA 5.000 . 6.000 4.552 4.062 4.833 . 0 0 "[ . 1 . 2]" 1
271 1 13 TYR QD 1 15 ALA MB 4.000 . 4.750 3.446 3.129 3.613 . 0 0 "[ . 1 . 2]" 1
272 1 13 TYR QE 1 15 ALA H 5.000 . 6.000 4.628 3.741 5.221 . 0 0 "[ . 1 . 2]" 1
273 1 13 TYR QE 1 15 ALA HA 3.000 . 3.500 3.134 2.458 3.502 0.002 11 0 "[ . 1 . 2]" 1
274 1 13 TYR QE 1 15 ALA MB 3.000 . 3.500 2.626 2.285 3.054 . 0 0 "[ . 1 . 2]" 1
275 1 15 ALA H 1 17 ASP H 5.000 . 6.000 4.934 4.710 5.223 . 0 0 "[ . 1 . 2]" 1
276 1 15 ALA HA 1 17 ASP H 5.000 . 6.000 3.851 3.648 3.913 . 0 0 "[ . 1 . 2]" 1
277 1 15 ALA MB 1 17 ASP H 3.000 . 3.500 2.473 2.347 2.787 . 0 0 "[ . 1 . 2]" 1
278 1 17 ASP HA 1 19 ASP H 5.000 . 6.000 4.383 3.987 4.770 . 0 0 "[ . 1 . 2]" 1
279 1 17 ASP QB 1 19 ASP H 4.000 . 4.750 2.512 2.320 2.914 . 0 0 "[ . 1 . 2]" 1
280 1 18 MET H 1 20 THR H 5.000 . 6.000 4.386 4.090 4.718 . 0 0 "[ . 1 . 2]" 1
281 1 19 ASP H 1 21 LEU H 4.000 . 4.750 3.899 3.878 3.930 . 0 0 "[ . 1 . 2]" 1
282 1 19 ASP HA 1 21 LEU H 5.000 . 6.000 4.309 4.272 4.355 . 0 0 "[ . 1 . 2]" 1
283 1 20 THR H 1 22 GLN H 5.000 . 6.000 4.318 4.210 4.391 . 0 0 "[ . 1 . 2]" 1
284 1 20 THR HA 1 22 GLN H 4.000 . 4.750 4.508 4.412 4.561 . 0 0 "[ . 1 . 2]" 1
285 1 21 LEU H 1 23 ILE H 5.000 . 6.000 3.977 3.919 4.072 . 0 0 "[ . 1 . 2]" 1
286 1 21 LEU HA 1 23 ILE H 4.000 . 4.750 4.225 4.118 4.432 . 0 0 "[ . 1 . 2]" 1
287 1 22 GLN H 1 24 HIS H 4.000 . 4.750 4.046 3.984 4.130 . 0 0 "[ . 1 . 2]" 1
288 1 22 GLN H 1 24 HIS HB3 5.000 . 6.000 5.090 4.957 5.212 . 0 0 "[ . 1 . 2]" 1
289 1 22 GLN HA 1 24 HIS H 5.000 . 6.000 4.263 4.167 4.320 . 0 0 "[ . 1 . 2]" 1
290 1 24 HIS H 1 26 MET H 4.000 . 4.750 3.942 3.885 4.109 . 0 0 "[ . 1 . 2]" 1
291 1 24 HIS HA 1 26 MET H 4.000 . 4.750 4.465 4.373 4.692 . 0 0 "[ . 1 . 2]" 1
292 1 25 VAL HA 1 27 GLU H 4.000 . 4.750 3.755 3.668 3.858 . 0 0 "[ . 1 . 2]" 1
293 1 25 VAL MG1 1 27 GLU H 5.000 . 6.000 5.203 5.149 5.299 . 0 0 "[ . 1 . 2]" 1
294 1 25 VAL MG2 1 27 GLU H 5.000 . 6.000 4.306 4.207 4.429 . 0 0 "[ . 1 . 2]" 1
295 1 26 MET H 1 28 CYS H 4.000 . 4.750 3.968 3.861 4.043 . 0 0 "[ . 1 . 2]" 1
296 1 26 MET HA 1 28 CYS H 5.000 . 6.000 4.687 4.155 4.859 . 0 0 "[ . 1 . 2]" 1
297 1 27 GLU H 1 29 ILE H 5.000 . 6.000 3.794 3.573 4.161 . 0 0 "[ . 1 . 2]" 1
298 1 27 GLU HA 1 29 ILE MG 5.000 . 6.000 6.032 6.004 6.082 0.082 16 0 "[ . 1 . 2]" 1
299 1 28 CYS HA 1 30 GLU H 5.000 . 6.000 5.876 5.588 6.004 0.004 14 0 "[ . 1 . 2]" 1
300 1 8 CYS HB2 1 11 CYS H 4.000 . 4.750 4.396 4.288 4.540 . 0 0 "[ . 1 . 2]" 1
301 1 9 PRO HA 1 12 GLN H 5.000 . 6.000 3.833 3.730 3.905 . 0 0 "[ . 1 . 2]" 1
302 1 9 PRO HA 1 12 GLN HE21 5.000 . 6.000 3.737 2.756 4.905 . 0 0 "[ . 1 . 2]" 1
303 1 9 PRO HA 1 12 GLN HE22 5.000 . 6.000 4.353 2.839 5.627 . 0 0 "[ . 1 . 2]" 1
304 1 13 TYR QE 1 16 PRO QD 4.000 . 4.750 3.850 3.387 4.129 . 0 0 "[ . 1 . 2]" 1
305 1 17 ASP H 1 20 THR H 5.000 . 6.000 4.177 3.836 4.530 . 0 0 "[ . 1 . 2]" 1
306 1 17 ASP H 1 20 THR HB 3.000 . 3.500 3.039 2.570 3.320 . 0 0 "[ . 1 . 2]" 1
307 1 17 ASP H 1 20 THR MG 4.000 . 4.750 4.246 3.841 4.542 . 0 0 "[ . 1 . 2]" 1
308 1 17 ASP QB 1 20 THR H 5.000 . 6.000 2.720 2.339 3.042 . 0 0 "[ . 1 . 2]" 1
309 1 18 MET HA 1 21 LEU HB3 2.500 . 2.800 2.486 2.237 2.728 . 0 0 "[ . 1 . 2]" 1
310 1 18 MET HA 1 21 LEU HB2 3.000 . 3.500 3.470 3.178 3.511 0.011 17 0 "[ . 1 . 2]" 1
311 1 18 MET HA 1 21 LEU MD1 5.000 . 6.000 4.723 4.508 5.024 . 0 0 "[ . 1 . 2]" 1
312 1 18 MET HA 1 21 LEU MD2 4.000 . 4.750 2.847 2.625 3.032 . 0 0 "[ . 1 . 2]" 1
313 1 18 MET ME 1 21 LEU MD2 5.000 . 6.000 4.326 3.051 5.693 . 0 0 "[ . 1 . 2]" 1
314 1 18 MET QB 1 21 LEU MD2 5.000 . 6.000 4.212 3.740 4.612 . 0 0 "[ . 1 . 2]" 1
315 1 18 MET QG 1 21 LEU H 5.000 . 6.000 5.198 4.807 5.565 . 0 0 "[ . 1 . 2]" 1
316 1 18 MET QG 1 21 LEU MD2 5.000 . 6.000 3.182 2.532 5.326 . 0 0 "[ . 1 . 2]" 1
317 1 19 ASP HA 1 22 GLN H 3.000 . 3.500 3.515 3.507 3.522 0.022 2 0 "[ . 1 . 2]" 1
318 1 19 ASP HA 1 22 GLN QB 3.000 . 3.500 2.886 2.731 3.038 . 0 0 "[ . 1 . 2]" 1
319 1 20 THR H 1 23 ILE MD 5.000 . 6.000 3.608 3.299 3.985 . 0 0 "[ . 1 . 2]" 1
320 1 20 THR HA 1 23 ILE H 3.000 . 3.500 3.439 3.373 3.492 . 0 0 "[ . 1 . 2]" 1
321 1 20 THR HA 1 23 ILE HB 2.500 . 2.800 2.810 2.805 2.815 0.015 6 0 "[ . 1 . 2]" 1
322 1 20 THR HA 1 23 ILE MD 4.000 . 4.750 2.032 1.881 2.230 . 0 0 "[ . 1 . 2]" 1
323 1 20 THR HB 1 23 ILE H 5.000 . 6.000 5.455 5.394 5.572 . 0 0 "[ . 1 . 2]" 1
324 1 20 THR HB 1 23 ILE MD 5.000 . 6.000 4.589 4.364 4.775 . 0 0 "[ . 1 . 2]" 1
325 1 21 LEU HA 1 24 HIS HD2 4.000 . 4.750 4.601 4.187 4.755 0.005 17 0 "[ . 1 . 2]" 1
326 1 21 LEU HG 1 24 HIS HD2 5.000 . 6.000 5.075 4.517 5.689 . 0 0 "[ . 1 . 2]" 1
327 1 21 LEU MD1 1 24 HIS HB3 4.000 . 4.750 3.370 2.901 3.793 . 0 0 "[ . 1 . 2]" 1
328 1 21 LEU MD1 1 24 HIS HB2 5.000 . 6.000 4.536 4.116 4.932 . 0 0 "[ . 1 . 2]" 1
329 1 21 LEU MD1 1 24 HIS HD2 4.000 . 4.750 3.575 3.084 4.079 . 0 0 "[ . 1 . 2]" 1
330 1 21 LEU MD2 1 24 HIS HB3 5.000 . 6.000 5.447 5.307 5.593 . 0 0 "[ . 1 . 2]" 1
331 1 21 LEU MD2 1 24 HIS HD2 5.000 . 6.000 5.862 5.551 6.006 0.006 2 0 "[ . 1 . 2]" 1
332 1 22 GLN H 1 25 VAL MG1 5.000 . 6.000 5.465 5.274 5.588 . 0 0 "[ . 1 . 2]" 1
333 1 22 GLN H 1 25 VAL MG2 5.000 . 6.000 3.860 3.767 4.004 . 0 0 "[ . 1 . 2]" 1
334 1 22 GLN HA 1 25 VAL HB 4.000 . 4.750 4.592 4.487 4.756 0.006 6 0 "[ . 1 . 2]" 1
335 1 22 GLN HA 1 25 VAL MG1 5.000 . 6.000 4.024 3.793 4.166 . 0 0 "[ . 1 . 2]" 1
336 1 22 GLN HA 1 25 VAL MG2 3.000 . 3.500 1.958 1.934 2.006 . 0 0 "[ . 1 . 2]" 1
337 1 23 ILE HA 1 26 MET H 3.000 . 3.500 3.514 3.504 3.539 0.039 2 0 "[ . 1 . 2]" 1
338 1 23 ILE HA 1 26 MET QB 3.000 . 3.500 2.408 2.251 3.241 . 0 0 "[ . 1 . 2]" 1
339 1 24 HIS H 1 27 GLU H 5.000 . 6.000 5.161 5.086 5.277 . 0 0 "[ . 1 . 2]" 1
340 1 24 HIS HA 1 27 GLU H 4.000 . 4.750 3.957 3.865 4.045 . 0 0 "[ . 1 . 2]" 1
341 1 24 HIS HA 1 27 GLU QB 4.000 . 4.750 4.041 3.771 4.252 . 0 0 "[ . 1 . 2]" 1
342 1 25 VAL HA 1 28 CYS H 3.000 . 3.500 2.956 2.751 3.077 . 0 0 "[ . 1 . 2]" 1
343 1 25 VAL HA 1 28 CYS HB3 2.500 . 2.800 2.025 1.968 2.268 . 0 0 "[ . 1 . 2]" 1
344 1 25 VAL MG1 1 28 CYS H 5.000 . 6.000 4.698 4.517 4.800 . 0 0 "[ . 1 . 2]" 1
345 1 25 VAL MG1 1 28 CYS HB3 5.000 . 6.000 3.365 3.115 3.571 . 0 0 "[ . 1 . 2]" 1
346 1 25 VAL MG2 1 28 CYS H 5.000 . 6.000 4.822 4.672 4.902 . 0 0 "[ . 1 . 2]" 1
347 1 25 VAL MG2 1 28 CYS HB3 5.000 . 6.000 4.825 4.784 4.995 . 0 0 "[ . 1 . 2]" 1
348 1 26 MET HA 1 29 ILE MD 5.000 . 6.000 3.569 2.772 4.637 . 0 0 "[ . 1 . 2]" 1
349 1 8 CYS H 1 12 GLN HA 4.000 . 4.750 3.529 3.090 4.046 . 0 0 "[ . 1 . 2]" 1
350 1 8 CYS HB3 1 12 GLN HA 4.000 . 4.750 3.654 3.581 3.819 . 0 0 "[ . 1 . 2]" 1
351 1 8 CYS HB2 1 12 GLN H 4.000 . 4.750 4.764 4.757 4.769 0.019 4 0 "[ . 1 . 2]" 1
352 1 8 CYS HB2 1 12 GLN HA 5.000 . 6.000 5.107 4.997 5.367 . 0 0 "[ . 1 . 2]" 1
353 1 16 PRO QD 1 20 THR H 5.000 . 6.000 4.882 4.677 5.187 . 0 0 "[ . 1 . 2]" 1
354 1 16 PRO QD 1 20 THR HB 3.000 . 3.500 2.537 2.226 2.928 . 0 0 "[ . 1 . 2]" 1
355 1 16 PRO QD 1 20 THR MG 3.000 . 3.500 2.497 2.104 2.931 . 0 0 "[ . 1 . 2]" 1
356 1 17 ASP H 1 21 LEU H 5.000 . 6.000 3.917 3.730 4.039 . 0 0 "[ . 1 . 2]" 1
357 1 18 MET HA 1 22 GLN H 4.000 . 4.750 4.041 3.828 4.242 . 0 0 "[ . 1 . 2]" 1
358 1 18 MET QB 1 22 GLN H 5.000 . 6.000 4.812 4.448 5.165 . 0 0 "[ . 1 . 2]" 1
359 1 19 ASP HA 1 23 ILE H 5.000 . 6.000 4.365 4.196 4.570 . 0 0 "[ . 1 . 2]" 1
360 1 19 ASP QB 1 23 ILE MD 5.000 . 6.000 2.962 2.637 3.763 . 0 0 "[ . 1 . 2]" 1
361 1 20 THR HA 1 24 HIS H 4.000 . 4.750 4.209 4.109 4.266 . 0 0 "[ . 1 . 2]" 1
362 1 20 THR MG 1 24 HIS H 5.000 . 6.000 4.133 4.010 4.357 . 0 0 "[ . 1 . 2]" 1
363 1 21 LEU HA 1 25 VAL MG2 5.000 . 6.000 4.191 4.045 4.476 . 0 0 "[ . 1 . 2]" 1
364 1 21 LEU HG 1 25 VAL MG2 4.000 . 4.750 2.834 2.505 3.585 . 0 0 "[ . 1 . 2]" 1
365 1 21 LEU MD2 1 25 VAL MG1 5.000 . 6.000 3.900 3.522 4.269 . 0 0 "[ . 1 . 2]" 1
366 1 21 LEU MD2 1 25 VAL MG2 5.000 . 6.000 3.794 3.365 4.682 . 0 0 "[ . 1 . 2]" 1
367 1 22 GLN HA 1 26 MET H 4.000 . 4.750 3.908 3.743 4.064 . 0 0 "[ . 1 . 2]" 1
368 1 23 ILE HA 1 27 GLU H 5.000 . 6.000 4.771 4.623 4.878 . 0 0 "[ . 1 . 2]" 1
369 1 24 HIS HA 1 28 CYS H 5.000 . 6.000 4.161 3.940 5.009 . 0 0 "[ . 1 . 2]" 1
370 1 24 HIS HD2 1 28 CYS HB3 4.000 . 4.750 3.798 3.416 4.591 . 0 0 "[ . 1 . 2]" 1
371 1 24 HIS HD2 1 28 CYS HB2 3.000 . 3.500 3.503 3.403 3.518 0.018 5 0 "[ . 1 . 2]" 1
372 1 25 VAL HA 1 29 ILE H 4.000 . 4.750 3.622 2.701 4.457 . 0 0 "[ . 1 . 2]" 1
373 1 25 VAL MG1 1 29 ILE MD 4.000 . 4.750 3.312 2.887 3.813 . 0 0 "[ . 1 . 2]" 1
374 1 25 VAL MG2 1 29 ILE MD 5.000 . 6.000 3.654 3.201 4.363 . 0 0 "[ . 1 . 2]" 1
375 1 6 PHE HB3 1 15 ALA H 4.000 . 4.750 2.996 2.645 3.333 . 0 0 "[ . 1 . 2]" 1
376 1 6 PHE HB3 1 15 ALA MB 4.000 . 4.750 2.932 1.966 3.392 . 0 0 "[ . 1 . 2]" 1
377 1 6 PHE HB2 1 15 ALA H 4.000 . 4.750 3.775 2.943 4.415 . 0 0 "[ . 1 . 2]" 1
378 1 6 PHE HB2 1 15 ALA MB 4.000 . 4.750 4.356 3.382 4.757 0.007 12 0 "[ . 1 . 2]" 1
379 1 6 PHE QD 1 15 ALA H 4.000 . 4.750 4.695 4.401 4.763 0.013 2 0 "[ . 1 . 2]" 1
380 1 6 PHE QD 1 17 ASP HA 3.000 . 3.500 3.132 2.508 3.503 0.003 14 0 "[ . 1 . 2]" 1
381 1 6 PHE QD 1 17 ASP QB 4.000 . 4.750 4.557 4.189 4.754 0.004 1 0 "[ . 1 . 2]" 1
382 1 6 PHE QE 1 17 ASP HA 3.000 . 3.500 2.681 1.988 3.094 . 0 0 "[ . 1 . 2]" 1
383 1 6 PHE QE 1 17 ASP QB 5.000 . 6.000 4.223 3.410 4.671 . 0 0 "[ . 1 . 2]" 1
384 1 6 PHE QD 1 18 MET H 5.000 . 6.000 3.558 2.624 4.156 . 0 0 "[ . 1 . 2]" 1
385 1 6 PHE QD 1 18 MET HA 3.000 . 3.500 2.837 2.280 3.504 0.004 15 0 "[ . 1 . 2]" 1
386 1 6 PHE QD 1 18 MET ME 5.000 . 6.000 4.893 4.015 5.902 . 0 0 "[ . 1 . 2]" 1
387 1 6 PHE QD 1 18 MET QB 4.000 . 4.750 4.020 3.396 4.609 . 0 0 "[ . 1 . 2]" 1
388 1 6 PHE QD 1 18 MET QG 4.000 . 4.750 3.453 2.339 4.652 . 0 0 "[ . 1 . 2]" 1
389 1 6 PHE QE 1 18 MET H 5.000 . 6.000 2.459 1.988 3.399 . 0 0 "[ . 1 . 2]" 1
390 1 6 PHE QE 1 18 MET HA 5.000 . 6.000 3.381 2.696 3.781 . 0 0 "[ . 1 . 2]" 1
391 1 6 PHE QE 1 18 MET ME 5.000 . 6.000 4.166 2.803 5.242 . 0 0 "[ . 1 . 2]" 1
392 1 6 PHE QE 1 18 MET QB 4.000 . 4.750 2.836 2.067 3.792 . 0 0 "[ . 1 . 2]" 1
393 1 6 PHE QE 1 18 MET QG 4.000 . 4.750 2.942 1.951 4.395 . 0 0 "[ . 1 . 2]" 1
394 1 6 PHE HA 1 21 LEU HB2 5.000 . 6.000 3.700 2.923 4.452 . 0 0 "[ . 1 . 2]" 1
395 1 6 PHE HA 1 21 LEU MD2 4.000 . 4.750 1.929 1.824 2.099 . 0 0 "[ . 1 . 2]" 1
396 1 6 PHE HB3 1 21 LEU H 5.000 . 6.000 5.709 5.263 6.008 0.008 17 0 "[ . 1 . 2]" 1
397 1 6 PHE HB3 1 21 LEU MD1 5.000 . 6.000 3.595 2.777 4.783 . 0 0 "[ . 1 . 2]" 1
398 1 6 PHE HB3 1 21 LEU MD2 4.000 . 4.750 3.454 2.663 4.097 . 0 0 "[ . 1 . 2]" 1
399 1 6 PHE HB2 1 21 LEU MD1 5.000 . 6.000 4.580 3.852 5.700 . 0 0 "[ . 1 . 2]" 1
400 1 6 PHE HB2 1 21 LEU MD2 5.000 . 6.000 4.346 3.819 4.593 . 0 0 "[ . 1 . 2]" 1
401 1 6 PHE QD 1 21 LEU H 5.000 . 6.000 4.826 4.577 5.146 . 0 0 "[ . 1 . 2]" 1
402 1 6 PHE QD 1 21 LEU HB3 5.000 . 6.000 4.067 3.387 4.778 . 0 0 "[ . 1 . 2]" 1
403 1 6 PHE QD 1 21 LEU HB2 4.000 . 4.750 3.774 3.464 4.211 . 0 0 "[ . 1 . 2]" 1
404 1 6 PHE QD 1 21 LEU MD1 5.000 . 6.000 4.493 3.837 5.348 . 0 0 "[ . 1 . 2]" 1
405 1 6 PHE QD 1 21 LEU MD2 5.000 . 6.000 3.408 2.809 4.280 . 0 0 "[ . 1 . 2]" 1
406 1 6 PHE QE 1 21 LEU HB3 5.000 . 6.000 5.518 5.006 5.975 . 0 0 "[ . 1 . 2]" 1
407 1 6 PHE QE 1 21 LEU MD2 5.000 . 6.000 4.771 4.256 5.476 . 0 0 "[ . 1 . 2]" 1
408 1 7 CYS HA 1 12 GLN HA 5.000 . 6.000 4.570 4.262 4.956 . 0 0 "[ . 1 . 2]" 1
409 1 7 CYS QB 1 12 GLN HA 4.000 . 4.750 3.633 2.929 4.630 . 0 0 "[ . 1 . 2]" 1
410 1 7 CYS HA 1 13 TYR QD 5.000 . 6.000 5.209 4.884 5.444 . 0 0 "[ . 1 . 2]" 1
411 1 7 CYS H 1 14 GLN HA 5.000 . 6.000 5.269 4.949 5.557 . 0 0 "[ . 1 . 2]" 1
412 1 7 CYS HA 1 14 GLN H 5.000 . 6.000 5.092 4.524 5.303 . 0 0 "[ . 1 . 2]" 1
413 1 7 CYS HA 1 14 GLN HA 3.000 . 3.500 2.861 2.624 3.087 . 0 0 "[ . 1 . 2]" 1
414 1 7 CYS HA 1 14 GLN QB 5.000 . 6.000 4.602 3.805 5.051 . 0 0 "[ . 1 . 2]" 1
415 1 7 CYS HA 1 14 GLN QG 5.000 . 6.000 3.920 2.769 5.863 . 0 0 "[ . 1 . 2]" 1
416 1 7 CYS HA 1 15 ALA H 4.000 . 4.750 3.974 3.595 4.412 . 0 0 "[ . 1 . 2]" 1
417 1 7 CYS HA 1 15 ALA MB 5.000 . 6.000 4.722 3.831 5.303 . 0 0 "[ . 1 . 2]" 1
418 1 7 CYS H 1 21 LEU MD1 5.000 . 6.000 3.378 2.687 4.123 . 0 0 "[ . 1 . 2]" 1
419 1 7 CYS H 1 21 LEU MD2 5.000 . 6.000 2.878 2.077 3.437 . 0 0 "[ . 1 . 2]" 1
420 1 7 CYS HA 1 21 LEU MD1 5.000 . 6.000 3.100 2.707 3.889 . 0 0 "[ . 1 . 2]" 1
421 1 7 CYS HA 1 21 LEU MD2 5.000 . 6.000 4.171 3.517 4.660 . 0 0 "[ . 1 . 2]" 1
422 1 8 CYS H 1 13 TYR H 5.000 . 6.000 3.366 2.068 3.599 . 0 0 "[ . 1 . 2]" 1
423 1 8 CYS H 1 13 TYR QD 5.000 . 6.000 4.054 3.768 4.495 . 0 0 "[ . 1 . 2]" 1
424 1 8 CYS HA 1 13 TYR QD 5.000 . 6.000 5.022 4.883 5.154 . 0 0 "[ . 1 . 2]" 1
425 1 8 CYS HB3 1 13 TYR H 3.000 . 3.500 1.917 1.872 1.947 . 0 0 "[ . 1 . 2]" 1
426 1 8 CYS HB3 1 13 TYR HB3 3.000 . 3.500 2.229 2.134 2.295 . 0 0 "[ . 1 . 2]" 1
427 1 8 CYS HB3 1 13 TYR QD 4.000 . 4.750 3.700 3.504 3.790 . 0 0 "[ . 1 . 2]" 1
428 1 8 CYS HB3 1 13 TYR QE 5.000 . 6.000 5.937 5.765 6.008 0.008 18 0 "[ . 1 . 2]" 1
429 1 8 CYS HB2 1 13 TYR H 4.000 . 4.750 3.477 3.241 3.608 . 0 0 "[ . 1 . 2]" 1
430 1 8 CYS HB2 1 13 TYR HB3 3.000 . 3.500 2.532 2.333 2.826 . 0 0 "[ . 1 . 2]" 1
431 1 8 CYS HB2 1 13 TYR QD 3.000 . 3.500 2.771 2.639 3.023 . 0 0 "[ . 1 . 2]" 1
432 1 8 CYS HB2 1 13 TYR QE 5.000 . 6.000 4.990 4.846 5.217 . 0 0 "[ . 1 . 2]" 1
433 1 8 CYS H 1 14 GLN HA 4.000 . 4.750 3.726 3.412 4.187 . 0 0 "[ . 1 . 2]" 1
434 1 8 CYS H 1 21 LEU MD1 5.000 . 6.000 2.905 2.517 3.243 . 0 0 "[ . 1 . 2]" 1
435 1 8 CYS HA 1 21 LEU MD1 4.000 . 4.750 2.680 2.333 3.110 . 0 0 "[ . 1 . 2]" 1
436 1 8 CYS HA 1 21 LEU MD2 5.000 . 6.000 4.066 3.818 4.360 . 0 0 "[ . 1 . 2]" 1
437 1 8 CYS HB3 1 21 LEU MD1 5.000 . 6.000 3.910 3.622 4.136 . 0 0 "[ . 1 . 2]" 1
438 1 8 CYS HB2 1 21 LEU MD1 4.000 . 4.750 2.670 2.387 2.938 . 0 0 "[ . 1 . 2]" 1
439 1 8 CYS H 1 24 HIS HD2 5.000 . 6.000 4.951 4.826 5.158 . 0 0 "[ . 1 . 2]" 1
440 1 8 CYS HA 1 24 HIS HD2 5.000 . 6.000 4.238 4.140 4.383 . 0 0 "[ . 1 . 2]" 1
441 1 8 CYS HB3 1 24 HIS HD2 3.000 . 3.500 3.512 3.500 3.524 0.024 5 0 "[ . 1 . 2]" 1
442 1 8 CYS HB3 1 24 HIS HE1 5.000 . 6.000 5.739 5.134 5.983 . 0 0 "[ . 1 . 2]" 1
443 1 8 CYS HB2 1 24 HIS HD2 2.500 . 2.800 2.378 2.305 2.419 . 0 0 "[ . 1 . 2]" 1
444 1 8 CYS HB2 1 24 HIS HE1 5.000 . 6.000 5.645 5.257 5.815 . 0 0 "[ . 1 . 2]" 1
445 1 8 CYS HA 1 25 VAL MG1 5.000 . 6.000 2.651 2.394 2.886 . 0 0 "[ . 1 . 2]" 1
446 1 8 CYS HA 1 25 VAL MG2 5.000 . 6.000 4.524 4.237 4.891 . 0 0 "[ . 1 . 2]" 1
447 1 8 CYS HB2 1 25 VAL MG1 5.000 . 6.000 2.932 2.619 3.125 . 0 0 "[ . 1 . 2]" 1
448 1 8 CYS HB2 1 25 VAL MG2 5.000 . 6.000 4.863 4.463 5.198 . 0 0 "[ . 1 . 2]" 1
449 1 9 PRO QD 1 21 LEU MD2 5.000 . 6.000 4.161 3.854 4.449 . 0 0 "[ . 1 . 2]" 1
450 1 9 PRO QD 1 24 HIS HD2 5.000 . 6.000 4.892 4.607 5.265 . 0 0 "[ . 1 . 2]" 1
451 1 9 PRO QD 1 25 VAL MG1 4.000 . 4.750 2.104 1.831 2.650 . 0 0 "[ . 1 . 2]" 1
452 1 9 PRO QD 1 25 VAL MG2 4.000 . 4.750 4.032 3.809 4.590 . 0 0 "[ . 1 . 2]" 1
453 1 9 PRO QD 1 29 ILE MD 4.000 . 4.750 4.525 4.057 4.775 0.025 16 0 "[ . 1 . 2]" 1
454 1 10 LYS HB3 1 25 VAL MG1 4.000 . 4.750 4.733 4.623 4.767 0.017 18 0 "[ . 1 . 2]" 1
455 1 10 LYS QE 1 25 VAL MG1 5.000 . 6.000 5.542 2.679 6.009 0.009 15 0 "[ . 1 . 2]" 1
456 1 10 LYS H 1 29 ILE MD 5.000 . 6.000 5.487 4.466 6.028 0.028 17 0 "[ . 1 . 2]" 1
457 1 10 LYS HB3 1 29 ILE MG 4.000 . 4.750 4.505 3.645 4.774 0.024 5 0 "[ . 1 . 2]" 1
458 1 10 LYS HB2 1 29 ILE MG 4.000 . 4.750 4.283 2.531 4.786 0.036 4 0 "[ . 1 . 2]" 1
459 1 10 LYS QD 1 29 ILE HA 4.000 . 4.750 3.320 1.930 4.758 0.008 4 0 "[ . 1 . 2]" 1
460 1 10 LYS QD 1 29 ILE MG 5.000 . 6.000 2.818 1.912 3.734 . 0 0 "[ . 1 . 2]" 1
461 1 10 LYS QE 1 29 ILE HA 5.000 . 6.000 3.951 2.029 5.263 . 0 0 "[ . 1 . 2]" 1
462 1 10 LYS QE 1 29 ILE MG 5.000 . 6.000 3.230 1.823 3.962 . 0 0 "[ . 1 . 2]" 1
463 1 13 TYR QD 1 20 THR MG 5.000 . 6.000 5.275 4.984 5.447 . 0 0 "[ . 1 . 2]" 1
464 1 13 TYR QE 1 20 THR HB 5.000 . 6.000 4.785 4.319 5.158 . 0 0 "[ . 1 . 2]" 1
465 1 13 TYR QE 1 20 THR MG 3.000 . 3.500 3.387 3.069 3.500 . 0 0 "[ . 1 . 2]" 1
466 1 13 TYR QD 1 21 LEU HA 5.000 . 6.000 3.918 3.568 4.144 . 0 0 "[ . 1 . 2]" 1
467 1 13 TYR QD 1 21 LEU MD1 5.000 . 6.000 2.931 2.659 3.156 . 0 0 "[ . 1 . 2]" 1
468 1 13 TYR QD 1 21 LEU MD2 5.000 . 6.000 5.508 5.202 5.733 . 0 0 "[ . 1 . 2]" 1
469 1 13 TYR QE 1 21 LEU H 5.000 . 6.000 5.270 4.927 5.536 . 0 0 "[ . 1 . 2]" 1
470 1 13 TYR QE 1 21 LEU HA 3.000 . 3.500 3.359 3.166 3.508 0.008 20 0 "[ . 1 . 2]" 1
471 1 13 TYR QE 1 21 LEU MD1 5.000 . 6.000 3.722 3.448 3.975 . 0 0 "[ . 1 . 2]" 1
472 1 13 TYR QE 1 21 LEU MD2 5.000 . 6.000 5.975 5.602 6.009 0.009 15 0 "[ . 1 . 2]" 1
473 1 13 TYR H 1 24 HIS HE1 5.000 . 6.000 5.743 5.313 6.010 0.010 18 0 "[ . 1 . 2]" 1
474 1 13 TYR HA 1 24 HIS HE1 5.000 . 6.000 5.767 5.254 6.007 0.007 1 0 "[ . 1 . 2]" 1
475 1 13 TYR HB3 1 24 HIS HE1 4.000 . 4.750 3.952 3.467 4.209 . 0 0 "[ . 1 . 2]" 1
476 1 13 TYR HB2 1 24 HIS HE1 4.000 . 4.750 3.513 3.007 3.763 . 0 0 "[ . 1 . 2]" 1
477 1 13 TYR QD 1 24 HIS HB3 4.000 . 4.750 3.409 3.264 3.519 . 0 0 "[ . 1 . 2]" 1
478 1 13 TYR QD 1 24 HIS HD2 4.000 . 4.750 2.918 2.605 3.578 . 0 0 "[ . 1 . 2]" 1
479 1 13 TYR QD 1 24 HIS HE1 4.000 . 4.750 3.827 3.370 4.097 . 0 0 "[ . 1 . 2]" 1
480 1 13 TYR QE 1 24 HIS H 5.000 . 6.000 5.031 4.889 5.139 . 0 0 "[ . 1 . 2]" 1
481 1 13 TYR QE 1 24 HIS HB3 3.000 . 3.500 3.487 3.389 3.503 0.003 11 0 "[ . 1 . 2]" 1
482 1 13 TYR QE 1 24 HIS HB2 3.000 . 3.500 3.024 2.781 3.181 . 0 0 "[ . 1 . 2]" 1
483 1 13 TYR QE 1 24 HIS HD2 5.000 . 6.000 4.581 4.386 5.198 . 0 0 "[ . 1 . 2]" 1
484 1 13 TYR QD 1 25 VAL MG2 5.000 . 6.000 5.749 5.538 6.004 0.004 2 0 "[ . 1 . 2]" 1
485 1 15 ALA HA 1 20 THR MG 4.000 . 4.750 3.853 3.474 4.200 . 0 0 "[ . 1 . 2]" 1
486 1 15 ALA MB 1 20 THR H 5.000 . 6.000 4.280 3.929 4.773 . 0 0 "[ . 1 . 2]" 1
487 1 15 ALA MB 1 20 THR HB 3.000 . 3.500 2.655 2.211 3.438 . 0 0 "[ . 1 . 2]" 1
488 1 15 ALA H 1 21 LEU HA 5.000 . 6.000 5.209 4.266 5.994 . 0 0 "[ . 1 . 2]" 1
489 1 15 ALA H 1 21 LEU MD1 5.000 . 6.000 3.257 2.492 4.361 . 0 0 "[ . 1 . 2]" 1
490 1 15 ALA H 1 21 LEU MD2 5.000 . 6.000 4.597 3.448 5.068 . 0 0 "[ . 1 . 2]" 1
491 1 15 ALA HA 1 21 LEU HB3 5.000 . 6.000 6.040 6.023 6.054 0.054 1 0 "[ . 1 . 2]" 1
492 1 15 ALA MB 1 24 HIS H 5.000 . 6.000 4.909 4.459 5.296 . 0 0 "[ . 1 . 2]" 1
493 1 16 PRO QD 1 21 LEU H 5.000 . 6.000 4.464 4.148 4.764 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 71
_Distance_constraint_stats_list.Viol_total 14.411
_Distance_constraint_stats_list.Viol_max 0.031
_Distance_constraint_stats_list.Viol_rms 0.0076
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0101
_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 8 CYS 0.564 0.031 13 0 "[ . 1 . 2]"
1 11 CYS 0.194 0.022 7 0 "[ . 1 . 2]"
1 24 HIS 0.461 0.031 13 0 "[ . 1 . 2]"
1 28 CYS 0.222 0.024 18 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 CYS SG 1 11 CYS SG 3.750 3.550 3.950 3.945 3.833 3.972 0.022 7 0 "[ . 1 . 2]" 2
2 1 8 CYS SG 1 24 HIS NE2 3.450 3.250 3.650 3.655 3.475 3.681 0.031 13 0 "[ . 1 . 2]" 2
3 1 8 CYS SG 1 28 CYS SG 3.750 3.550 3.950 3.930 3.790 3.966 0.016 4 0 "[ . 1 . 2]" 2
4 1 11 CYS SG 1 24 HIS NE2 3.450 3.250 3.650 3.305 3.239 3.501 0.011 18 0 "[ . 1 . 2]" 2
5 1 11 CYS SG 1 28 CYS SG 3.750 3.550 3.950 3.669 3.546 3.951 0.004 2 0 "[ . 1 . 2]" 2
6 1 24 HIS NE2 1 28 CYS SG 3.450 3.250 3.650 3.604 3.381 3.674 0.024 18 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 8:44:38 AM GMT (wattos1)