Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
496941 | 2ku3 RC | 16721 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ku3
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 502
_Distance_constraint_stats_list.Viol_count 703
_Distance_constraint_stats_list.Viol_total 634.506
_Distance_constraint_stats_list.Viol_max 0.234
_Distance_constraint_stats_list.Viol_rms 0.0172
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0451
_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 10 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ILE 0.042 0.030 17 0 "[ . 1 . 2]"
1 14 ASP 0.027 0.019 17 0 "[ . 1 . 2]"
1 15 GLU 0.030 0.030 17 0 "[ . 1 . 2]"
1 16 ASP 0.063 0.052 9 0 "[ . 1 . 2]"
1 17 ALA 0.076 0.022 5 0 "[ . 1 . 2]"
1 18 VAL 0.106 0.018 8 0 "[ . 1 . 2]"
1 19 CYS 1.203 0.057 6 0 "[ . 1 . 2]"
1 20 SER 0.344 0.035 13 0 "[ . 1 . 2]"
1 21 ILE 3.681 0.089 14 0 "[ . 1 . 2]"
1 22 CYS 2.198 0.076 12 0 "[ . 1 . 2]"
1 23 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.097 0.018 8 0 "[ . 1 . 2]"
1 26 GLU 0.010 0.010 5 0 "[ . 1 . 2]"
1 27 SER 0.372 0.037 7 0 "[ . 1 . 2]"
1 28 GLN 0.269 0.036 13 0 "[ . 1 . 2]"
1 29 ASN 0.743 0.055 3 0 "[ . 1 . 2]"
1 30 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 VAL 0.029 0.022 18 0 "[ . 1 . 2]"
1 33 ILE 1.402 0.057 6 0 "[ . 1 . 2]"
1 34 LEU 1.883 0.072 14 0 "[ . 1 . 2]"
1 35 PHE 0.445 0.028 6 0 "[ . 1 . 2]"
1 36 CYS 1.497 0.038 16 0 "[ . 1 . 2]"
1 37 ASP 0.001 0.001 13 0 "[ . 1 . 2]"
1 38 MET 0.885 0.056 7 0 "[ . 1 . 2]"
1 39 CYS 0.010 0.008 13 0 "[ . 1 . 2]"
1 40 ASN 1.097 0.093 9 0 "[ . 1 . 2]"
1 41 LEU 5.213 0.190 9 0 "[ . 1 . 2]"
1 42 ALA 0.631 0.052 9 0 "[ . 1 . 2]"
1 43 VAL 3.425 0.190 9 0 "[ . 1 . 2]"
1 44 HIS 1.652 0.069 20 0 "[ . 1 . 2]"
1 45 GLN 2.442 0.062 1 0 "[ . 1 . 2]"
1 46 GLU 4.749 0.234 18 0 "[ . 1 . 2]"
1 47 CYS 7.339 0.234 18 0 "[ . 1 . 2]"
1 48 TYR 2.882 0.100 18 0 "[ . 1 . 2]"
1 49 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 VAL 0.017 0.012 19 0 "[ . 1 . 2]"
1 51 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 TYR 0.974 0.052 2 0 "[ . 1 . 2]"
1 53 ILE 0.521 0.041 15 0 "[ . 1 . 2]"
1 54 PRO 0.088 0.036 17 0 "[ . 1 . 2]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 GLY 0.001 0.001 4 0 "[ . 1 . 2]"
1 57 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 TRP 1.435 0.105 19 0 "[ . 1 . 2]"
1 59 LEU 1.553 0.074 19 0 "[ . 1 . 2]"
1 60 CYS 1.414 0.078 10 0 "[ . 1 . 2]"
1 61 ARG 0.103 0.034 19 0 "[ . 1 . 2]"
1 62 HIS 4.095 0.233 1 0 "[ . 1 . 2]"
1 63 CYS 6.100 0.233 1 0 "[ . 1 . 2]"
1 64 LEU 0.006 0.003 9 0 "[ . 1 . 2]"
1 65 GLN 0.299 0.144 19 0 "[ . 1 . 2]"
1 66 SER 0.216 0.038 19 0 "[ . 1 . 2]"
1 67 ARG 0.024 0.018 2 0 "[ . 1 . 2]"
1 68 ALA 0.024 0.018 2 0 "[ . 1 . 2]"
1 69 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 13 ILE MG 1 14 ASP HA 5.000 . 5.000 3.988 3.444 4.736 . 0 0 "[ . 1 . 2]" 1
2 1 14 ASP HA 1 17 ALA MB 4.000 . 4.000 2.843 2.211 4.019 0.019 17 0 "[ . 1 . 2]" 1
3 1 14 ASP HB3 1 17 ALA MB 5.000 . 5.000 3.416 2.132 4.943 . 0 0 "[ . 1 . 2]" 1
4 1 14 ASP HB2 1 17 ALA MB 5.000 . 5.000 3.935 1.956 5.008 0.008 5 0 "[ . 1 . 2]" 1
5 1 17 ALA HA 1 18 VAL MG1 6.000 . 6.000 4.428 4.348 4.639 . 0 0 "[ . 1 . 2]" 1
6 1 17 ALA HA 1 18 VAL MG2 6.000 . 6.000 4.459 4.120 4.687 . 0 0 "[ . 1 . 2]" 1
7 1 17 ALA MB 1 42 ALA MB 6.000 2.800 6.000 4.046 3.538 4.553 . 0 0 "[ . 1 . 2]" 1
8 1 17 ALA MB 1 18 VAL HA 5.000 . 5.000 4.273 4.181 4.360 . 0 0 "[ . 1 . 2]" 1
9 1 18 VAL HA 1 33 ILE MD 4.000 . 4.000 2.611 2.338 2.862 . 0 0 "[ . 1 . 2]" 1
10 1 17 ALA HA 1 18 VAL QG 6.000 . 6.000 3.954 3.764 4.089 . 0 0 "[ . 1 . 2]" 1
11 1 19 CYS HA 1 42 ALA MB 4.000 . 4.000 3.233 2.856 3.733 . 0 0 "[ . 1 . 2]" 1
12 1 19 CYS HA 1 43 VAL HA 3.000 . 3.000 2.387 2.197 2.619 . 0 0 "[ . 1 . 2]" 1
13 1 19 CYS HB3 1 33 ILE MD 3.000 . 3.000 3.029 3.019 3.057 0.057 6 0 "[ . 1 . 2]" 1
14 1 20 SER HA 1 41 LEU MD2 6.000 . 6.000 5.313 4.710 5.983 . 0 0 "[ . 1 . 2]" 1
15 1 21 ILE HB 1 47 CYS HB3 3.000 . 3.000 2.044 1.956 2.136 . 0 0 "[ . 1 . 2]" 1
16 1 21 ILE MD 1 43 VAL HB 3.000 . 3.000 2.136 2.015 2.283 . 0 0 "[ . 1 . 2]" 1
17 1 21 ILE MD 1 47 CYS HB2 . . 4.000 3.476 3.321 3.592 . 0 0 "[ . 1 . 2]" 1
18 1 21 ILE MD 1 47 CYS HB3 3.000 . 3.000 2.222 1.993 2.333 . 0 0 "[ . 1 . 2]" 1
19 1 21 ILE MG 1 22 CYS HA 4.500 . 4.500 3.455 3.377 3.549 . 0 0 "[ . 1 . 2]" 1
20 1 21 ILE MG 1 47 CYS HA 3.000 . 3.000 2.817 2.637 2.997 . 0 0 "[ . 1 . 2]" 1
21 1 21 ILE MG 1 48 TYR HA 4.500 . 4.500 4.019 3.783 4.284 . 0 0 "[ . 1 . 2]" 1
22 1 21 ILE MG 1 22 CYS HB2 4.000 . 4.000 4.057 4.031 4.076 0.076 12 0 "[ . 1 . 2]" 1
23 1 18 VAL MG1 1 24 ASP HA 5.000 . 5.000 4.075 3.764 4.602 . 0 0 "[ . 1 . 2]" 1
24 1 17 ALA MB 1 25 GLY HA3 5.000 . 5.000 4.383 3.913 4.869 . 0 0 "[ . 1 . 2]" 1
25 1 18 VAL HA 1 25 GLY HA3 4.000 . 4.000 2.921 2.411 3.597 . 0 0 "[ . 1 . 2]" 1
26 1 18 VAL HB 1 25 GLY HA3 6.000 . 6.000 4.401 3.865 5.437 . 0 0 "[ . 1 . 2]" 1
27 1 18 VAL MG1 1 25 GLY HA3 5.000 . 5.000 2.573 2.199 3.268 . 0 0 "[ . 1 . 2]" 1
28 1 25 GLY HA3 1 33 ILE MD 5.000 . 5.000 3.753 3.321 4.449 . 0 0 "[ . 1 . 2]" 1
29 1 18 VAL HA 1 25 GLY HA2 4.000 . 4.000 2.493 2.020 2.847 . 0 0 "[ . 1 . 2]" 1
30 1 18 VAL MG1 1 25 GLY HA2 6.000 . 6.000 3.389 2.956 3.817 . 0 0 "[ . 1 . 2]" 1
31 1 25 GLY HA2 1 33 ILE MD 4.000 . 4.000 2.375 1.976 2.966 . 0 0 "[ . 1 . 2]" 1
32 1 26 GLU HA 1 33 ILE MD 6.000 . 6.000 5.222 4.552 6.000 0.000 13 0 "[ . 1 . 2]" 1
33 1 26 GLU HA 1 33 ILE MG 5.000 . 5.000 4.265 3.450 4.847 . 0 0 "[ . 1 . 2]" 1
34 1 30 SER HA 1 32 VAL MG2 6.000 . 6.000 5.806 5.355 5.995 . 0 0 "[ . 1 . 2]" 1
35 1 27 SER HA 1 32 VAL HA 4.000 . 4.000 2.736 2.378 3.315 . 0 0 "[ . 1 . 2]" 1
36 1 27 SER QB 1 32 VAL HA 5.000 . 5.000 3.422 2.561 4.200 . 0 0 "[ . 1 . 2]" 1
37 1 32 VAL HB 1 34 LEU MD1 5.000 . 5.000 4.601 4.111 4.982 . 0 0 "[ . 1 . 2]" 1
38 1 32 VAL MG2 1 34 LEU MD1 4.000 . 4.000 2.927 2.532 3.117 . 0 0 "[ . 1 . 2]" 1
39 1 33 ILE HA 1 44 HIS HA 3.000 . 3.000 2.014 1.910 2.142 . 0 0 "[ . 1 . 2]" 1
40 1 17 ALA MB 1 33 ILE MD 4.500 . 4.500 4.307 3.658 4.522 0.022 5 0 "[ . 1 . 2]" 1
41 1 18 VAL MG1 1 33 ILE MD 6.000 . 6.000 4.043 3.777 4.301 . 0 0 "[ . 1 . 2]" 1
42 1 19 CYS HA 1 33 ILE MD 3.000 . 3.000 2.454 2.033 2.761 . 0 0 "[ . 1 . 2]" 1
43 1 27 SER QB 1 33 ILE MG 5.000 . 5.000 2.040 1.788 2.426 0.012 5 0 "[ . 1 . 2]" 1
44 1 33 ILE MD 1 42 ALA MB 3.000 . 3.000 2.174 1.905 2.486 . 0 0 "[ . 1 . 2]" 1
45 1 27 SER QB 1 33 ILE HG12 6.000 . 6.000 5.204 4.739 5.689 . 0 0 "[ . 1 . 2]" 1
46 1 17 ALA MB 1 33 ILE MG 6.000 . 6.000 4.559 3.465 5.181 . 0 0 "[ . 1 . 2]" 1
47 1 33 ILE MG 1 42 ALA HA 6.000 . 6.000 5.208 5.074 5.451 . 0 0 "[ . 1 . 2]" 1
48 1 33 ILE MG 1 42 ALA MB 4.000 . 4.000 3.609 3.296 4.020 0.020 4 0 "[ . 1 . 2]" 1
49 1 33 ILE HB 1 44 HIS HA 5.000 . 5.000 4.035 3.713 4.234 . 0 0 "[ . 1 . 2]" 1
50 1 32 VAL MG2 1 34 LEU HA 6.000 . 6.000 4.899 4.362 5.417 . 0 0 "[ . 1 . 2]" 1
51 1 34 LEU MD1 1 43 VAL QG 5.000 . 5.000 4.527 4.148 4.813 . 0 0 "[ . 1 . 2]" 1
52 1 34 LEU MD1 1 45 GLN HA 4.000 . 4.000 3.322 2.348 3.493 . 0 0 "[ . 1 . 2]" 1
53 1 34 LEU MD1 1 50 VAL HB 5.000 . 5.000 4.066 3.522 4.304 . 0 0 "[ . 1 . 2]" 1
54 1 32 VAL HB 1 34 LEU MD2 6.000 . 6.000 2.369 2.052 2.837 . 0 0 "[ . 1 . 2]" 1
55 1 32 VAL MG2 1 34 LEU MD2 . . 4.000 1.915 1.804 2.490 . 0 0 "[ . 1 . 2]" 1
56 1 34 LEU HG 1 45 GLN QG 5.000 . 5.000 3.041 2.638 4.713 . 0 0 "[ . 1 . 2]" 1
57 1 35 PHE HA 1 42 ALA HA 3.000 . 3.000 2.452 2.259 2.605 . 0 0 "[ . 1 . 2]" 1
58 1 35 PHE HA 1 42 ALA MB 4.000 . 4.000 3.420 3.119 3.582 . 0 0 "[ . 1 . 2]" 1
59 1 35 PHE HA 1 58 TRP HE3 4.000 . 4.000 3.957 3.680 4.019 0.019 13 0 "[ . 1 . 2]" 1
60 1 35 PHE QB 1 42 ALA MB 6.000 . 6.000 4.233 3.833 4.466 . 0 0 "[ . 1 . 2]" 1
61 1 35 PHE HA 1 35 PHE HD1 5.000 . 5.000 2.818 2.237 2.889 . 0 0 "[ . 1 . 2]" 1
62 1 35 PHE HD1 1 42 ALA HA 5.000 . 5.000 3.539 2.139 3.806 . 0 0 "[ . 1 . 2]" 1
63 1 35 PHE HD1 1 42 ALA MB 5.000 . 5.000 3.143 2.146 3.536 . 0 0 "[ . 1 . 2]" 1
64 1 17 ALA MB 1 35 PHE HE1 5.000 . 5.000 3.980 2.880 4.584 . 0 0 "[ . 1 . 2]" 1
65 1 33 ILE MG 1 35 PHE HE1 5.000 . 5.000 2.527 1.971 3.112 . 0 0 "[ . 1 . 2]" 1
66 1 36 CYS HA 1 59 LEU HA 4.000 . 4.000 3.608 3.368 3.872 . 0 0 "[ . 1 . 2]" 1
67 1 36 CYS HA 1 58 TRP HE3 . . 3.000 2.317 1.958 2.598 . 0 0 "[ . 1 . 2]" 1
68 1 36 CYS HB2 1 41 LEU MD1 5.000 . 5.000 4.983 4.867 5.038 0.038 16 0 "[ . 1 . 2]" 1
69 1 36 CYS HB2 1 41 LEU MD2 5.000 . 5.000 4.786 4.413 4.980 . 0 0 "[ . 1 . 2]" 1
70 1 36 CYS HB3 1 41 LEU MD2 6.000 . 6.000 5.917 5.624 6.016 0.016 18 0 "[ . 1 . 2]" 1
71 1 37 ASP HB3 1 59 LEU HG 5.000 . 5.000 4.328 3.799 4.981 . 0 0 "[ . 1 . 2]" 1
72 1 37 ASP HB2 1 59 LEU MD1 3.000 . 3.000 2.441 1.949 2.994 . 0 0 "[ . 1 . 2]" 1
73 1 37 ASP HB2 1 59 LEU MD2 3.000 . 3.000 2.155 1.906 2.684 . 0 0 "[ . 1 . 2]" 1
74 1 38 MET HA 1 59 LEU MD1 6.000 . 6.000 4.914 4.297 5.291 . 0 0 "[ . 1 . 2]" 1
75 1 38 MET HB3 1 59 LEU MD1 4.000 . 4.000 3.815 3.159 4.021 0.021 5 0 "[ . 1 . 2]" 1
76 1 38 MET HB2 1 59 LEU MD1 4.000 . 4.000 3.597 2.601 4.038 0.038 8 0 "[ . 1 . 2]" 1
77 1 36 CYS HB3 1 40 ASN HA 5.000 . 5.000 3.544 3.169 4.311 . 0 0 "[ . 1 . 2]" 1
78 1 36 CYS HB2 1 40 ASN HA 4.000 . 4.000 2.762 2.467 3.307 . 0 0 "[ . 1 . 2]" 1
79 1 35 PHE QB 1 40 ASN HA 5.000 . 5.000 3.231 2.770 3.927 . 0 0 "[ . 1 . 2]" 1
80 1 41 LEU HA 1 42 ALA MB 5.000 . 5.000 3.926 3.865 4.001 . 0 0 "[ . 1 . 2]" 1
81 1 41 LEU MD1 1 60 CYS HB2 4.000 . 4.000 3.651 3.017 4.025 0.025 9 0 "[ . 1 . 2]" 1
82 1 41 LEU MD1 1 60 CYS HB3 4.000 . 4.000 3.535 2.796 3.955 . 0 0 "[ . 1 . 2]" 1
83 1 20 SER QB 1 41 LEU MD2 5.000 . 5.000 3.087 2.348 3.959 . 0 0 "[ . 1 . 2]" 1
84 1 33 ILE HG12 1 42 ALA HA 5.000 . 5.000 3.745 3.549 4.028 . 0 0 "[ . 1 . 2]" 1
85 1 41 LEU HA 1 42 ALA HA 5.000 . 5.000 4.413 4.379 4.508 . 0 0 "[ . 1 . 2]" 1
86 1 17 ALA HA 1 42 ALA MB 4.000 . 4.000 2.864 2.335 3.474 . 0 0 "[ . 1 . 2]" 1
87 1 21 ILE MD 1 43 VAL HA 4.500 . 4.500 3.569 3.268 3.937 . 0 0 "[ . 1 . 2]" 1
88 1 43 VAL HB 1 45 GLN HA 6.000 . 6.000 5.232 5.041 5.414 . 0 0 "[ . 1 . 2]" 1
89 1 21 ILE MD 1 43 VAL QG 3.000 . 3.000 1.940 1.750 2.325 0.050 2 0 "[ . 1 . 2]" 1
90 1 41 LEU MD1 1 43 VAL QG 6.000 . 6.000 3.469 3.018 3.786 . 0 0 "[ . 1 . 2]" 1
91 1 41 LEU MD2 1 43 VAL QG 6.000 . 6.000 1.694 1.610 1.811 0.190 9 0 "[ . 1 . 2]" 1
92 1 43 VAL QG 1 58 TRP HZ2 5.000 . 5.000 2.977 2.515 3.375 . 0 0 "[ . 1 . 2]" 1
93 1 33 ILE MD 1 44 HIS HA 6.000 . 6.000 4.717 4.392 4.923 . 0 0 "[ . 1 . 2]" 1
94 1 21 ILE MD 1 44 HIS HB2 6.000 . 6.000 4.595 4.433 4.751 . 0 0 "[ . 1 . 2]" 1
95 1 33 ILE HB 1 44 HIS HD2 5.000 . 5.000 2.607 2.521 2.830 . 0 0 "[ . 1 . 2]" 1
96 1 44 HIS HA 1 44 HIS HD2 5.000 . 5.000 3.069 3.045 3.116 . 0 0 "[ . 1 . 2]" 1
97 1 32 VAL MG2 1 45 GLN HG3 5.000 . 5.000 2.301 1.836 3.341 . 0 0 "[ . 1 . 2]" 1
98 1 34 LEU MD1 1 45 GLN HG3 5.000 . 5.000 3.193 2.674 3.419 . 0 0 "[ . 1 . 2]" 1
99 1 32 VAL MG2 1 45 GLN HG2 4.000 . 4.000 2.343 1.925 4.022 0.022 18 0 "[ . 1 . 2]" 1
100 1 34 LEU MD1 1 45 GLN HG2 4.000 . 4.000 2.102 1.861 4.037 0.037 1 0 "[ . 1 . 2]" 1
101 1 21 ILE MG 1 47 CYS HB3 4.000 . 4.000 2.700 2.568 2.850 . 0 0 "[ . 1 . 2]" 1
102 1 21 ILE HB 1 47 CYS HB2 4.000 . 4.000 3.461 3.381 3.543 . 0 0 "[ . 1 . 2]" 1
103 1 21 ILE MG 1 47 CYS HB2 4.000 . 4.000 3.814 3.705 3.960 . 0 0 "[ . 1 . 2]" 1
104 1 21 ILE MD 1 48 TYR HA 4.000 . 4.000 2.209 1.884 2.423 . 0 0 "[ . 1 . 2]" 1
105 1 43 VAL QG 1 48 TYR HA 6.000 . 6.000 4.213 3.929 4.458 . 0 0 "[ . 1 . 2]" 1
106 1 43 VAL HB 1 48 TYR HB2 4.000 . 4.000 3.046 2.705 3.246 . 0 0 "[ . 1 . 2]" 1
107 1 43 VAL QG 1 48 TYR HB2 5.000 . 5.000 2.620 2.259 3.093 . 0 0 "[ . 1 . 2]" 1
108 1 21 ILE MD 1 48 TYR QD 4.000 . 4.000 2.149 1.956 2.504 . 0 0 "[ . 1 . 2]" 1
109 1 43 VAL HB 1 48 TYR QD 4.000 . 4.000 2.834 2.277 3.504 . 0 0 "[ . 1 . 2]" 1
110 1 43 VAL QG 1 48 TYR QD 5.000 . 5.000 2.013 1.831 2.487 . 0 0 "[ . 1 . 2]" 1
111 1 52 TYR HA 1 52 TYR HD2 5.000 . 5.000 4.288 3.873 4.631 . 0 0 "[ . 1 . 2]" 1
112 1 34 LEU MD2 1 53 ILE HA 5.000 . 5.000 4.138 2.830 4.535 . 0 0 "[ . 1 . 2]" 1
113 1 32 VAL MG1 1 53 ILE MD 5.000 . 5.000 3.356 1.944 4.970 . 0 0 "[ . 1 . 2]" 1
114 1 32 VAL MG2 1 53 ILE MD 5.000 . 5.000 2.472 2.011 4.169 . 0 0 "[ . 1 . 2]" 1
115 1 34 LEU MD2 1 53 ILE MG 5.000 . 5.000 2.745 2.236 3.302 . 0 0 "[ . 1 . 2]" 1
116 1 34 LEU HG 1 53 ILE MG 5.000 . 5.000 4.780 4.142 5.019 0.019 4 0 "[ . 1 . 2]" 1
117 1 52 TYR HA 1 53 ILE MD 5.000 . 5.000 3.894 3.193 4.977 . 0 0 "[ . 1 . 2]" 1
118 1 34 LEU MD2 1 54 PRO HD3 6.000 . 6.000 5.372 3.867 5.947 . 0 0 "[ . 1 . 2]" 1
119 1 34 LEU MD2 1 54 PRO HD2 6.000 . 6.000 4.758 3.077 5.423 . 0 0 "[ . 1 . 2]" 1
120 1 58 TRP HA 1 58 TRP HD1 5.000 . 5.000 2.598 2.510 2.741 . 0 0 "[ . 1 . 2]" 1
121 1 62 HIS HA 1 65 GLN QB . . 5.000 2.613 2.326 3.492 . 0 0 "[ . 1 . 2]" 1
122 1 38 MET QG 1 63 CYS HB2 6.000 . 6.000 6.021 5.831 6.056 0.056 7 0 "[ . 1 . 2]" 1
123 1 59 LEU MD1 1 63 CYS HB2 6.000 . 6.000 3.236 2.122 3.400 . 0 0 "[ . 1 . 2]" 1
124 1 59 LEU MD2 1 63 CYS HB2 6.000 . 6.000 5.215 4.897 5.349 . 0 0 "[ . 1 . 2]" 1
125 1 59 LEU MD2 1 64 LEU HA 6.000 . 6.000 4.911 4.689 5.102 . 0 0 "[ . 1 . 2]" 1
126 1 61 ARG HA 1 64 LEU QD 5.000 . 5.000 2.090 1.968 2.264 . 0 0 "[ . 1 . 2]" 1
127 1 59 LEU MD1 1 66 SER QB 5.000 . 5.000 4.983 4.835 5.038 0.038 19 0 "[ . 1 . 2]" 1
128 1 67 ARG HA 1 67 ARG QD 5.000 . 5.000 3.892 2.260 4.399 . 0 0 "[ . 1 . 2]" 1
129 1 67 ARG QG 1 68 ALA HA 5.000 . 5.000 4.182 3.425 4.999 . 0 0 "[ . 1 . 2]" 1
130 1 65 GLN HA 1 68 ALA MB 5.000 . 5.000 2.535 1.970 3.140 . 0 0 "[ . 1 . 2]" 1
131 1 10 GLN HA 1 11 SER H 5.000 . 5.000 2.603 2.147 3.587 . 0 0 "[ . 1 . 2]" 1
132 1 10 GLN QB 1 11 SER H 5.000 . 5.000 3.268 2.167 4.006 . 0 0 "[ . 1 . 2]" 1
133 1 10 GLN QG 1 11 SER H 5.000 . 5.000 3.755 2.093 4.603 . 0 0 "[ . 1 . 2]" 1
134 1 11 SER HA 1 12 LEU H 5.000 . 5.000 2.613 2.133 3.582 . 0 0 "[ . 1 . 2]" 1
135 1 11 SER QB 1 12 LEU H 5.000 . 5.000 3.001 2.113 4.021 . 0 0 "[ . 1 . 2]" 1
136 1 12 LEU H 1 12 LEU QD 5.000 . 5.000 3.132 2.030 4.026 . 0 0 "[ . 1 . 2]" 1
137 1 12 LEU H 1 13 ILE H 5.000 . 5.000 3.622 2.090 4.642 . 0 0 "[ . 1 . 2]" 1
138 1 12 LEU HA 1 13 ILE H 5.000 . 5.000 2.795 2.138 3.577 . 0 0 "[ . 1 . 2]" 1
139 1 12 LEU QB 1 13 ILE H 5.000 . 5.000 2.895 2.021 3.992 . 0 0 "[ . 1 . 2]" 1
140 1 13 ILE H 1 13 ILE HG13 5.000 . 5.000 3.756 2.020 4.707 . 0 0 "[ . 1 . 2]" 1
141 1 13 ILE H 1 13 ILE HG12 5.000 . 5.000 4.389 3.445 5.012 0.012 7 0 "[ . 1 . 2]" 1
142 1 13 ILE H 1 14 ASP H 5.000 . 5.000 3.178 2.003 4.576 . 0 0 "[ . 1 . 2]" 1
143 1 13 ILE HA 1 14 ASP H 5.000 . 5.000 2.942 2.149 3.586 . 0 0 "[ . 1 . 2]" 1
144 1 13 ILE HB 1 14 ASP H 5.000 . 5.000 3.789 2.005 4.641 . 0 0 "[ . 1 . 2]" 1
145 1 13 ILE HG13 1 14 ASP H 5.000 . 5.000 3.915 2.071 4.793 . 0 0 "[ . 1 . 2]" 1
146 1 13 ILE MG 1 14 ASP H 5.000 . 5.000 3.122 1.997 4.062 . 0 0 "[ . 1 . 2]" 1
147 1 13 ILE MG 1 15 GLU H 6.000 . 6.000 3.466 2.376 5.422 . 0 0 "[ . 1 . 2]" 1
148 1 13 ILE H 1 15 GLU H 5.000 . 5.000 4.655 3.599 5.030 0.030 17 0 "[ . 1 . 2]" 1
149 1 14 ASP HA 1 15 GLU H 5.000 . 5.000 2.836 2.206 3.575 . 0 0 "[ . 1 . 2]" 1
150 1 14 ASP HB3 1 15 GLU H 5.000 . 5.000 4.215 3.386 4.670 . 0 0 "[ . 1 . 2]" 1
151 1 14 ASP HB2 1 15 GLU H 5.000 . 5.000 4.235 2.811 4.657 . 0 0 "[ . 1 . 2]" 1
152 1 15 GLU H 1 15 GLU QG 5.000 . 5.000 3.161 1.997 4.126 . 0 0 "[ . 1 . 2]" 1
153 1 15 GLU HA 1 16 ASP H 5.000 . 5.000 2.819 2.121 3.581 . 0 0 "[ . 1 . 2]" 1
154 1 15 GLU HB3 1 16 ASP H 5.000 . 5.000 3.359 2.009 4.450 . 0 0 "[ . 1 . 2]" 1
155 1 15 GLU HB2 1 16 ASP H 5.000 . 5.000 3.617 1.974 4.606 . 0 0 "[ . 1 . 2]" 1
156 1 15 GLU QG 1 16 ASP H 5.000 . 5.000 3.816 2.571 4.582 . 0 0 "[ . 1 . 2]" 1
157 1 16 ASP H 1 17 ALA H 5.000 . 5.000 2.714 2.096 3.128 . 0 0 "[ . 1 . 2]" 1
158 1 15 GLU HB3 1 17 ALA H 6.000 . 6.000 5.156 4.040 5.821 . 0 0 "[ . 1 . 2]" 1
159 1 15 GLU HB2 1 17 ALA H 6.000 . 6.000 5.285 3.970 5.984 . 0 0 "[ . 1 . 2]" 1
160 1 15 GLU QG 1 17 ALA H 6.000 . 6.000 5.416 4.452 5.900 . 0 0 "[ . 1 . 2]" 1
161 1 16 ASP HA 1 17 ALA H 5.000 . 5.000 2.881 2.651 3.437 . 0 0 "[ . 1 . 2]" 1
162 1 16 ASP HB3 1 17 ALA H 5.000 . 5.000 4.468 4.177 4.675 . 0 0 "[ . 1 . 2]" 1
163 1 16 ASP HB2 1 17 ALA H 5.000 . 5.000 4.289 3.988 4.574 . 0 0 "[ . 1 . 2]" 1
164 1 17 ALA H 1 18 VAL MG1 5.000 . 5.000 3.726 3.406 3.949 . 0 0 "[ . 1 . 2]" 1
165 1 17 ALA H 1 33 ILE MD 6.000 . 6.000 5.657 5.097 5.952 . 0 0 "[ . 1 . 2]" 1
166 1 17 ALA H 1 35 PHE HZ 5.000 . 5.000 4.400 3.323 4.957 . 0 0 "[ . 1 . 2]" 1
167 1 17 ALA HA 1 18 VAL H 5.000 . 5.000 2.822 2.455 3.038 . 0 0 "[ . 1 . 2]" 1
168 1 17 ALA MB 1 18 VAL H 5.000 . 5.000 3.671 3.581 3.729 . 0 0 "[ . 1 . 2]" 1
169 1 18 VAL H 1 19 CYS HA 5.000 . 5.000 4.800 4.637 4.980 . 0 0 "[ . 1 . 2]" 1
170 1 18 VAL H 1 19 CYS H 5.000 . 5.000 4.293 4.122 4.412 . 0 0 "[ . 1 . 2]" 1
171 1 18 VAL H 1 42 ALA MB 5.000 . 5.000 2.660 2.329 3.037 . 0 0 "[ . 1 . 2]" 1
172 1 18 VAL HA 1 19 CYS H 5.000 . 5.000 2.208 2.149 2.267 . 0 0 "[ . 1 . 2]" 1
173 1 18 VAL HB 1 19 CYS H 5.000 . 5.000 3.068 2.757 3.468 . 0 0 "[ . 1 . 2]" 1
174 1 18 VAL QG 1 19 CYS H 5.000 . 5.000 3.452 3.351 3.596 . 0 0 "[ . 1 . 2]" 1
175 1 19 CYS H 1 20 SER H 5.000 . 5.000 4.643 4.632 4.651 . 0 0 "[ . 1 . 2]" 1
176 1 19 CYS H 1 24 ASP HA 5.000 . 5.000 4.339 4.124 4.654 . 0 0 "[ . 1 . 2]" 1
177 1 19 CYS H 1 24 ASP H 4.000 . 4.000 2.559 2.241 3.303 . 0 0 "[ . 1 . 2]" 1
178 1 19 CYS H 1 25 GLY HA2 4.000 . 4.000 3.044 2.586 3.661 . 0 0 "[ . 1 . 2]" 1
179 1 19 CYS H 1 26 GLU H 5.000 . 5.000 4.558 4.213 4.849 . 0 0 "[ . 1 . 2]" 1
180 1 19 CYS H 1 33 ILE MD 4.000 . 4.000 2.154 2.041 2.297 . 0 0 "[ . 1 . 2]" 1
181 1 19 CYS H 1 33 ILE HG13 5.000 . 5.000 4.500 4.249 4.880 . 0 0 "[ . 1 . 2]" 1
182 1 19 CYS H 1 43 VAL HA 5.000 . 5.000 4.789 4.480 4.952 . 0 0 "[ . 1 . 2]" 1
183 1 19 CYS H 1 44 HIS H . . 5.500 5.527 5.424 5.552 0.052 17 0 "[ . 1 . 2]" 1
184 1 19 CYS HA 1 20 SER H 5.000 . 5.000 2.326 2.298 2.357 . 0 0 "[ . 1 . 2]" 1
185 1 19 CYS HB2 1 20 SER H 5.000 . 5.000 3.818 3.753 3.861 . 0 0 "[ . 1 . 2]" 1
186 1 20 SER H 1 43 VAL HA 4.000 . 4.000 2.887 2.675 3.152 . 0 0 "[ . 1 . 2]" 1
187 1 20 SER H 1 43 VAL QG 6.000 . 6.000 1.805 1.765 1.842 0.035 17 0 "[ . 1 . 2]" 1
188 1 20 SER H 1 43 VAL H 6.000 . 6.000 5.268 5.019 5.556 . 0 0 "[ . 1 . 2]" 1
189 1 21 ILE H 1 21 ILE MD 5.000 . 5.000 2.278 2.104 2.448 . 0 0 "[ . 1 . 2]" 1
190 1 21 ILE H 1 21 ILE HG13 5.000 . 5.000 3.297 3.190 3.350 . 0 0 "[ . 1 . 2]" 1
191 1 21 ILE H 1 22 CYS HB3 5.000 . 5.000 5.053 5.043 5.067 0.067 9 0 "[ . 1 . 2]" 1
192 1 21 ILE H 1 22 CYS H 5.000 . 5.000 2.564 2.540 2.581 . 0 0 "[ . 1 . 2]" 1
193 1 21 ILE H 1 47 CYS HB2 5.000 . 5.000 5.068 5.055 5.089 0.089 14 0 "[ . 1 . 2]" 1
194 1 19 CYS H 1 22 CYS H 6.000 . 6.000 5.694 5.564 5.821 . 0 0 "[ . 1 . 2]" 1
195 1 21 ILE HA 1 22 CYS H 5.000 . 5.000 3.526 3.516 3.542 . 0 0 "[ . 1 . 2]" 1
196 1 21 ILE HB 1 22 CYS H 5.000 . 5.000 2.764 2.558 2.868 . 0 0 "[ . 1 . 2]" 1
197 1 21 ILE HG13 1 22 CYS H 5.000 . 5.000 4.842 4.786 4.904 . 0 0 "[ . 1 . 2]" 1
198 1 21 ILE MG 1 22 CYS H 5.000 . 5.000 3.135 2.988 3.252 . 0 0 "[ . 1 . 2]" 1
199 1 22 CYS H 1 24 ASP H 5.000 . 5.000 4.325 3.537 4.851 . 0 0 "[ . 1 . 2]" 1
200 1 22 CYS H 1 44 HIS H 6.000 . 6.000 5.125 5.015 5.214 . 0 0 "[ . 1 . 2]" 1
201 1 18 VAL HB 1 23 MET H 6.000 . 6.000 5.618 5.302 5.944 . 0 0 "[ . 1 . 2]" 1
202 1 19 CYS HB3 1 23 MET H 5.000 . 5.000 3.115 2.396 3.426 . 0 0 "[ . 1 . 2]" 1
203 1 19 CYS H 1 23 MET H 5.000 . 5.000 4.781 4.367 4.970 . 0 0 "[ . 1 . 2]" 1
204 1 21 ILE H 1 23 MET H 4.500 . 4.500 3.590 3.520 3.701 . 0 0 "[ . 1 . 2]" 1
205 1 22 CYS HA 1 23 MET H 5.000 . 5.000 3.375 3.287 3.479 . 0 0 "[ . 1 . 2]" 1
206 1 22 CYS HB3 1 23 MET H 5.000 . 5.000 4.191 3.984 4.322 . 0 0 "[ . 1 . 2]" 1
207 1 23 MET H 1 24 ASP H 5.000 . 5.000 3.069 2.785 3.207 . 0 0 "[ . 1 . 2]" 1
208 1 18 VAL HA 1 25 GLY H 4.000 . 4.000 3.894 3.273 4.018 0.018 8 0 "[ . 1 . 2]" 1
209 1 18 VAL HB 1 25 GLY H 6.000 . 6.000 4.225 3.579 5.235 . 0 0 "[ . 1 . 2]" 1
210 1 18 VAL MG1 1 25 GLY H 5.000 . 5.000 3.044 2.537 3.621 . 0 0 "[ . 1 . 2]" 1
211 1 19 CYS H 1 25 GLY H 5.000 . 5.000 4.210 3.821 4.563 . 0 0 "[ . 1 . 2]" 1
212 1 24 ASP HA 1 25 GLY H 5.000 . 5.000 2.157 2.135 2.203 . 0 0 "[ . 1 . 2]" 1
213 1 24 ASP HB3 1 25 GLY H 5.000 . 5.000 3.715 3.145 4.154 . 0 0 "[ . 1 . 2]" 1
214 1 24 ASP HB2 1 25 GLY H 5.000 . 5.000 4.451 4.235 4.573 . 0 0 "[ . 1 . 2]" 1
215 1 25 GLY H 1 26 GLU QB 5.000 . 5.000 4.304 3.901 4.930 . 0 0 "[ . 1 . 2]" 1
216 1 25 GLY H 1 26 GLU H 5.000 . 5.000 3.422 3.081 3.739 . 0 0 "[ . 1 . 2]" 1
217 1 25 GLY H 1 33 ILE MD 6.000 . 6.000 4.608 4.369 4.978 . 0 0 "[ . 1 . 2]" 1
218 1 18 VAL HA 1 26 GLU H 5.000 . 5.000 4.930 4.488 5.010 0.010 5 0 "[ . 1 . 2]" 1
219 1 18 VAL MG1 1 26 GLU H 6.000 . 6.000 5.278 4.893 5.655 . 0 0 "[ . 1 . 2]" 1
220 1 24 ASP HA 1 26 GLU H 5.000 . 5.000 4.359 4.152 4.609 . 0 0 "[ . 1 . 2]" 1
221 1 24 ASP HB3 1 26 GLU H 4.000 . 4.000 3.227 2.798 3.939 . 0 0 "[ . 1 . 2]" 1
222 1 24 ASP HB2 1 26 GLU H 5.000 . 5.000 4.575 4.051 4.928 . 0 0 "[ . 1 . 2]" 1
223 1 25 GLY HA3 1 26 GLU H 5.000 . 5.000 3.574 3.560 3.582 . 0 0 "[ . 1 . 2]" 1
224 1 26 GLU H 1 26 GLU QG 5.000 . 5.000 3.659 2.098 4.311 . 0 0 "[ . 1 . 2]" 1
225 1 26 GLU H 1 33 ILE HB 5.000 . 5.000 4.108 3.622 4.628 . 0 0 "[ . 1 . 2]" 1
226 1 26 GLU H 1 33 ILE MD 5.000 . 5.000 3.507 2.979 4.142 . 0 0 "[ . 1 . 2]" 1
227 1 26 GLU HA 1 27 SER H 5.000 . 5.000 2.323 2.126 3.564 . 0 0 "[ . 1 . 2]" 1
228 1 26 GLU QB 1 27 SER H 5.000 . 5.000 3.632 2.636 4.036 . 0 0 "[ . 1 . 2]" 1
229 1 26 GLU QG 1 27 SER H 5.000 . 5.000 4.003 3.182 4.678 . 0 0 "[ . 1 . 2]" 1
230 1 26 GLU H 1 27 SER H 5.000 . 5.000 3.813 2.163 4.241 . 0 0 "[ . 1 . 2]" 1
231 1 27 SER H 1 28 GLN H 5.000 . 5.000 4.398 3.789 4.634 . 0 0 "[ . 1 . 2]" 1
232 1 27 SER H 1 33 ILE MD 5.000 . 5.000 4.956 4.340 5.037 0.037 7 0 "[ . 1 . 2]" 1
233 1 27 SER QB 1 28 GLN H 5.000 . 5.000 3.491 2.857 3.895 . 0 0 "[ . 1 . 2]" 1
234 1 28 GLN H 1 28 GLN QG 5.000 . 5.000 3.749 3.191 4.296 . 0 0 "[ . 1 . 2]" 1
235 1 28 GLN H 1 32 VAL MG1 5.000 . 5.000 3.074 2.726 3.631 . 0 0 "[ . 1 . 2]" 1
236 1 28 GLN H 1 33 ILE HB 5.000 . 5.000 5.013 5.001 5.036 0.036 13 0 "[ . 1 . 2]" 1
237 1 28 GLN HA 1 29 ASN H 5.000 . 5.000 2.377 2.304 2.452 . 0 0 "[ . 1 . 2]" 1
238 1 28 GLN HB3 1 30 SER H 4.000 . 4.000 2.885 2.579 3.187 . 0 0 "[ . 1 . 2]" 1
239 1 29 ASN QB 1 30 SER H 5.000 . 5.000 2.631 2.320 3.446 . 0 0 "[ . 1 . 2]" 1
240 1 30 SER HA 1 31 ASN H 5.000 . 5.000 3.492 3.101 3.540 . 0 0 "[ . 1 . 2]" 1
241 1 30 SER HB3 1 31 ASN H 5.000 . 5.000 3.599 2.671 4.492 . 0 0 "[ . 1 . 2]" 1
242 1 30 SER HB2 1 31 ASN H 5.000 . 5.000 3.400 2.722 4.498 . 0 0 "[ . 1 . 2]" 1
243 1 31 ASN H 1 32 VAL H 5.000 . 5.000 3.529 2.725 3.774 . 0 0 "[ . 1 . 2]" 1
244 1 31 ASN HA 1 32 VAL H 5.000 . 5.000 2.290 2.232 2.474 . 0 0 "[ . 1 . 2]" 1
245 1 32 VAL H 1 33 ILE H 5.000 . 5.000 4.473 4.360 4.549 . 0 0 "[ . 1 . 2]" 1
246 1 27 SER QB 1 33 ILE H 5.000 . 5.000 2.779 2.158 3.564 . 0 0 "[ . 1 . 2]" 1
247 1 32 VAL HB 1 33 ILE H 5.000 . 5.000 3.339 3.127 3.604 . 0 0 "[ . 1 . 2]" 1
248 1 32 VAL MG1 1 33 ILE H 5.000 . 5.000 3.781 3.640 4.056 . 0 0 "[ . 1 . 2]" 1
249 1 33 ILE H 1 33 ILE MD 5.000 . 5.000 4.391 4.296 4.462 . 0 0 "[ . 1 . 2]" 1
250 1 33 ILE H 1 33 ILE HG13 5.000 . 5.000 4.435 4.399 4.484 . 0 0 "[ . 1 . 2]" 1
251 1 33 ILE HA 1 34 LEU H 5.000 . 5.000 2.161 2.127 2.194 . 0 0 "[ . 1 . 2]" 1
252 1 33 ILE HG13 1 34 LEU H 5.000 . 5.000 3.305 2.958 3.548 . 0 0 "[ . 1 . 2]" 1
253 1 33 ILE HG12 1 34 LEU H 5.000 . 5.000 3.997 3.580 4.403 . 0 0 "[ . 1 . 2]" 1
254 1 33 ILE H 1 34 LEU H 5.000 . 5.000 4.301 4.199 4.452 . 0 0 "[ . 1 . 2]" 1
255 1 34 LEU H 1 34 LEU MD1 5.000 . 5.000 3.692 3.391 3.877 . 0 0 "[ . 1 . 2]" 1
256 1 34 LEU H 1 34 LEU HG 5.000 . 5.000 2.135 2.007 2.319 . 0 0 "[ . 1 . 2]" 1
257 1 34 LEU H 1 35 PHE HD1 5.000 . 5.000 4.608 4.340 4.861 . 0 0 "[ . 1 . 2]" 1
258 1 34 LEU H 1 42 ALA HA 5.000 . 5.000 4.753 4.536 5.008 0.008 2 0 "[ . 1 . 2]" 1
259 1 34 LEU H 1 43 VAL H 4.000 . 4.000 3.305 3.100 3.609 . 0 0 "[ . 1 . 2]" 1
260 1 34 LEU H 1 43 VAL HA 5.000 . 5.000 4.783 4.570 4.977 . 0 0 "[ . 1 . 2]" 1
261 1 34 LEU H 1 44 HIS HA 4.000 . 4.000 2.757 2.540 2.990 . 0 0 "[ . 1 . 2]" 1
262 1 34 LEU H 1 44 HIS H 5.000 . 5.000 4.512 4.309 4.718 . 0 0 "[ . 1 . 2]" 1
263 1 34 LEU HA 1 35 PHE H 5.000 . 5.000 2.261 2.193 2.398 . 0 0 "[ . 1 . 2]" 1
264 1 34 LEU HB3 1 35 PHE H 5.000 . 5.000 2.847 2.535 3.046 . 0 0 "[ . 1 . 2]" 1
265 1 34 LEU HB2 1 35 PHE H 5.000 . 5.000 3.583 3.230 3.803 . 0 0 "[ . 1 . 2]" 1
266 1 34 LEU MD1 1 35 PHE H 5.000 . 5.000 4.765 4.491 4.997 . 0 0 "[ . 1 . 2]" 1
267 1 35 PHE H 1 35 PHE HD1 5.000 . 5.000 2.695 2.419 3.694 . 0 0 "[ . 1 . 2]" 1
268 1 35 PHE H 1 36 CYS HA 6.000 . 6.000 5.294 5.208 5.415 . 0 0 "[ . 1 . 2]" 1
269 1 35 PHE H 1 36 CYS H 5.000 . 5.000 4.540 4.513 4.583 . 0 0 "[ . 1 . 2]" 1
270 1 35 PHE H 1 42 ALA HA 5.000 . 5.000 4.736 4.556 4.893 . 0 0 "[ . 1 . 2]" 1
271 1 35 PHE H 1 43 VAL H 5.500 . 5.500 5.187 5.082 5.329 . 0 0 "[ . 1 . 2]" 1
272 1 35 PHE HA 1 36 CYS H 5.000 . 5.000 2.297 2.222 2.384 . 0 0 "[ . 1 . 2]" 1
273 1 35 PHE HD1 1 36 CYS H 5.000 . 5.000 4.969 4.237 5.028 0.028 6 0 "[ . 1 . 2]" 1
274 1 36 CYS H 1 37 ASP HA 6.000 . 6.000 5.464 5.397 5.532 . 0 0 "[ . 1 . 2]" 1
275 1 36 CYS H 1 40 ASN H 5.000 . 5.000 3.720 3.306 4.224 . 0 0 "[ . 1 . 2]" 1
276 1 36 CYS H 1 40 ASN HA 4.000 . 4.000 2.872 2.690 3.241 . 0 0 "[ . 1 . 2]" 1
277 1 36 CYS H 1 41 LEU HA 5.000 . 5.000 4.476 4.374 4.603 . 0 0 "[ . 1 . 2]" 1
278 1 36 CYS H 1 41 LEU HB3 4.000 . 4.000 3.921 3.745 4.032 0.032 1 0 "[ . 1 . 2]" 1
279 1 36 CYS H 1 41 LEU H 4.000 . 4.000 3.136 2.955 3.365 . 0 0 "[ . 1 . 2]" 1
280 1 36 CYS H 1 42 ALA HA 4.000 . 4.000 3.961 3.771 4.030 0.030 20 0 "[ . 1 . 2]" 1
281 1 36 CYS H 1 42 ALA MB 5.000 . 5.000 4.659 4.235 4.850 . 0 0 "[ . 1 . 2]" 1
282 1 36 CYS HA 1 37 ASP H 5.000 . 5.000 2.690 2.669 2.720 . 0 0 "[ . 1 . 2]" 1
283 1 36 CYS HB2 1 37 ASP H 5.000 . 5.000 3.496 3.396 3.588 . 0 0 "[ . 1 . 2]" 1
284 1 37 ASP H 1 38 MET H 5.000 . 5.000 1.949 1.880 2.022 . 0 0 "[ . 1 . 2]" 1
285 1 37 ASP H 1 39 CYS H . . 4.000 3.609 3.089 4.001 0.001 13 0 "[ . 1 . 2]" 1
286 1 37 ASP H 1 59 LEU HA 4.000 . 4.000 3.297 3.152 3.563 . 0 0 "[ . 1 . 2]" 1
287 1 37 ASP H 1 59 LEU MD1 4.000 . 4.000 2.521 2.118 3.025 . 0 0 "[ . 1 . 2]" 1
288 1 37 ASP HB2 1 38 MET H 5.000 . 5.000 3.974 3.607 4.233 . 0 0 "[ . 1 . 2]" 1
289 1 38 MET H 1 39 CYS HA 5.000 . 5.000 4.754 4.583 5.008 0.008 13 0 "[ . 1 . 2]" 1
290 1 38 MET H 1 39 CYS H 5.000 . 5.000 2.222 1.979 2.545 . 0 0 "[ . 1 . 2]" 1
291 1 38 MET H 1 40 ASN H . . 4.000 3.070 2.774 3.793 . 0 0 "[ . 1 . 2]" 1
292 1 38 MET H 1 59 LEU HA 5.000 . 5.000 4.603 4.178 4.944 . 0 0 "[ . 1 . 2]" 1
293 1 38 MET H 1 59 LEU MD1 4.000 . 4.000 3.274 2.701 3.766 . 0 0 "[ . 1 . 2]" 1
294 1 38 MET HB3 1 39 CYS H 5.000 . 5.000 2.666 2.018 4.024 . 0 0 "[ . 1 . 2]" 1
295 1 39 CYS H 1 40 ASN H . . 3.000 2.374 1.873 2.642 . 0 0 "[ . 1 . 2]" 1
296 1 39 CYS H 1 41 LEU H 5.000 . 5.000 4.023 3.841 4.261 . 0 0 "[ . 1 . 2]" 1
297 1 36 CYS HB3 1 40 ASN H 4.000 . 4.000 2.118 1.884 2.428 . 0 0 "[ . 1 . 2]" 1
298 1 36 CYS HB2 1 40 ASN H 4.000 . 4.000 2.151 1.982 2.570 . 0 0 "[ . 1 . 2]" 1
299 1 37 ASP H 1 40 ASN H 4.000 . 4.000 3.737 3.575 3.972 . 0 0 "[ . 1 . 2]" 1
300 1 39 CYS HA 1 40 ASN H 5.000 . 5.000 3.493 3.468 3.529 . 0 0 "[ . 1 . 2]" 1
301 1 39 CYS HB3 1 40 ASN H 5.000 . 5.000 4.067 3.901 4.248 . 0 0 "[ . 1 . 2]" 1
302 1 39 CYS HB2 1 40 ASN H 5.000 . 5.000 3.420 2.755 4.190 . 0 0 "[ . 1 . 2]" 1
303 1 40 ASN H 1 40 ASN HD21 5.000 . 5.000 4.103 3.001 5.011 0.011 6 0 "[ . 1 . 2]" 1
304 1 40 ASN H 1 41 LEU HA 5.000 . 5.000 5.050 5.002 5.093 0.093 9 0 "[ . 1 . 2]" 1
305 1 40 ASN H 1 41 LEU HB3 5.000 . 5.000 4.949 4.770 5.026 0.026 13 0 "[ . 1 . 2]" 1
306 1 40 ASN H 1 41 LEU H . . 4.000 2.440 2.389 2.500 . 0 0 "[ . 1 . 2]" 1
307 1 36 CYS HB3 1 41 LEU H 4.000 . 4.000 3.144 2.956 3.362 . 0 0 "[ . 1 . 2]" 1
308 1 36 CYS HB2 1 41 LEU H 3.000 . 3.000 1.780 1.762 1.914 0.038 13 0 "[ . 1 . 2]" 1
309 1 40 ASN HA 1 41 LEU H 4.000 . 4.000 3.076 2.965 3.212 . 0 0 "[ . 1 . 2]" 1
310 1 41 LEU H 1 41 LEU MD1 5.000 . 5.000 3.959 3.709 4.165 . 0 0 "[ . 1 . 2]" 1
311 1 41 LEU H 1 41 LEU MD2 5.000 . 5.000 4.291 4.131 4.364 . 0 0 "[ . 1 . 2]" 1
312 1 41 LEU H 1 60 CYS HB3 5.000 . 5.000 5.055 5.028 5.078 0.078 10 0 "[ . 1 . 2]" 1
313 1 16 ASP HA 1 42 ALA H 6.000 . 6.000 5.187 3.870 5.787 . 0 0 "[ . 1 . 2]" 1
314 1 16 ASP HB2 1 42 ALA H 5.000 . 5.000 4.804 4.091 5.052 0.052 9 0 "[ . 1 . 2]" 1
315 1 20 SER H 1 42 ALA H 5.500 . 5.500 5.445 5.061 5.535 0.035 13 0 "[ . 1 . 2]" 1
316 1 35 PHE HA 1 42 ALA H 5.000 . 5.000 4.649 4.461 4.829 . 0 0 "[ . 1 . 2]" 1
317 1 36 CYS HB2 1 42 ALA H 6.000 . 6.000 5.530 5.335 5.675 . 0 0 "[ . 1 . 2]" 1
318 1 36 CYS H 1 42 ALA H 5.000 . 5.000 4.959 4.856 5.037 0.037 5 0 "[ . 1 . 2]" 1
319 1 41 LEU HA 1 42 ALA H 5.000 . 5.000 2.241 2.143 2.494 . 0 0 "[ . 1 . 2]" 1
320 1 41 LEU HB2 1 42 ALA H 5.000 . 5.000 4.273 3.952 4.448 . 0 0 "[ . 1 . 2]" 1
321 1 41 LEU HG 1 42 ALA H 5.000 . 5.000 2.755 2.050 3.312 . 0 0 "[ . 1 . 2]" 1
322 1 41 LEU H 1 42 ALA H 5.000 . 5.000 4.580 4.473 4.650 . 0 0 "[ . 1 . 2]" 1
323 1 33 ILE HA 1 43 VAL H 5.000 . 5.000 4.035 3.757 4.398 . 0 0 "[ . 1 . 2]" 1
324 1 33 ILE HG13 1 43 VAL H 4.000 . 4.000 2.947 2.573 3.372 . 0 0 "[ . 1 . 2]" 1
325 1 34 LEU HG 1 43 VAL H 5.000 . 5.000 5.048 5.030 5.072 0.072 14 0 "[ . 1 . 2]" 1
326 1 35 PHE HA 1 43 VAL H 4.000 . 4.000 3.825 3.596 3.970 . 0 0 "[ . 1 . 2]" 1
327 1 42 ALA HA 1 43 VAL H 5.000 . 5.000 2.146 2.136 2.161 . 0 0 "[ . 1 . 2]" 1
328 1 42 ALA MB 1 43 VAL H 5.000 . 5.000 3.200 3.042 3.345 . 0 0 "[ . 1 . 2]" 1
329 1 42 ALA H 1 43 VAL H 5.000 . 5.000 4.341 4.153 4.456 . 0 0 "[ . 1 . 2]" 1
330 1 43 VAL H 1 44 HIS H 5.000 . 5.000 4.232 4.177 4.347 . 0 0 "[ . 1 . 2]" 1
331 1 20 SER H 1 44 HIS H 5.000 . 5.000 4.356 4.216 4.482 . 0 0 "[ . 1 . 2]" 1
332 1 21 ILE MD 1 44 HIS H 5.000 . 5.000 3.655 3.525 3.856 . 0 0 "[ . 1 . 2]" 1
333 1 33 ILE HG13 1 44 HIS H 6.000 . 6.000 3.536 3.315 3.737 . 0 0 "[ . 1 . 2]" 1
334 1 33 ILE HG12 1 44 HIS H 6.000 . 6.000 5.282 5.075 5.480 . 0 0 "[ . 1 . 2]" 1
335 1 33 ILE MD 1 44 HIS H 5.000 . 5.000 3.839 3.351 4.109 . 0 0 "[ . 1 . 2]" 1
336 1 43 VAL HA 1 44 HIS H 5.000 . 5.000 2.224 2.195 2.316 . 0 0 "[ . 1 . 2]" 1
337 1 43 VAL HB 1 44 HIS H 5.000 . 5.000 3.028 2.661 3.155 . 0 0 "[ . 1 . 2]" 1
338 1 43 VAL QG 1 44 HIS H 5.000 . 5.000 3.421 3.311 3.503 . 0 0 "[ . 1 . 2]" 1
339 1 44 HIS H 1 44 HIS HD2 5.000 . 5.000 4.314 4.261 4.399 . 0 0 "[ . 1 . 2]" 1
340 1 44 HIS H 1 45 GLN H 5.000 . 5.000 4.583 4.556 4.616 . 0 0 "[ . 1 . 2]" 1
341 1 44 HIS H 1 47 CYS HB3 5.000 . 5.000 3.469 3.345 3.602 . 0 0 "[ . 1 . 2]" 1
342 1 44 HIS H 1 47 CYS HB2 5.000 . 5.000 2.811 2.713 2.926 . 0 0 "[ . 1 . 2]" 1
343 1 44 HIS H 1 47 CYS H 5.000 . 5.000 4.242 4.180 4.339 . 0 0 "[ . 1 . 2]" 1
344 1 33 ILE HA 1 45 GLN H 4.000 . 4.000 3.788 3.527 3.952 . 0 0 "[ . 1 . 2]" 1
345 1 33 ILE QG 1 45 GLN H 5.500 . 5.500 5.434 5.282 5.520 0.020 3 0 "[ . 1 . 2]" 1
346 1 44 HIS HA 1 45 GLN H 5.000 . 5.000 2.187 2.169 2.213 . 0 0 "[ . 1 . 2]" 1
347 1 45 GLN H 1 46 GLU H 5.000 . 5.000 2.726 2.701 2.769 . 0 0 "[ . 1 . 2]" 1
348 1 29 ASN HA 1 45 GLN HE21 6.000 . 6.000 5.532 5.364 6.052 0.052 1 0 "[ . 1 . 2]" 1
349 1 34 LEU MD1 1 45 GLN HE21 5.000 . 5.000 4.158 3.581 4.547 . 0 0 "[ . 1 . 2]" 1
350 1 45 GLN HE21 1 46 GLU H 5.000 . 5.000 4.558 3.930 5.039 0.039 1 0 "[ . 1 . 2]" 1
351 1 45 GLN HE21 1 52 TYR HA 5.000 . 5.000 4.256 2.734 5.019 0.019 8 0 "[ . 1 . 2]" 1
352 1 45 GLN HE21 1 53 ILE H 5.000 . 5.000 4.653 3.434 5.031 0.031 2 0 "[ . 1 . 2]" 1
353 1 29 ASN HA 1 45 GLN HE22 6.000 . 6.000 5.976 4.899 6.055 0.055 3 0 "[ . 1 . 2]" 1
354 1 32 VAL MG2 1 45 GLN HE22 5.000 . 5.000 3.076 2.092 3.308 . 0 0 "[ . 1 . 2]" 1
355 1 34 LEU MD1 1 45 GLN HE22 5.000 . 5.000 5.042 5.027 5.062 0.062 1 0 "[ . 1 . 2]" 1
356 1 45 GLN HE22 1 46 GLU H 5.000 . 5.000 5.004 4.616 5.040 0.040 11 0 "[ . 1 . 2]" 1
357 1 45 GLN HE22 1 52 TYR HA 5.000 . 5.000 3.450 2.782 4.394 . 0 0 "[ . 1 . 2]" 1
358 1 45 GLN HE22 1 53 ILE H 5.000 . 5.000 4.453 3.732 4.979 . 0 0 "[ . 1 . 2]" 1
359 1 31 ASN HA 1 46 GLU H 4.000 . 4.000 3.551 3.170 3.926 . 0 0 "[ . 1 . 2]" 1
360 1 44 HIS HA 1 46 GLU H 4.000 . 4.000 3.751 3.693 3.820 . 0 0 "[ . 1 . 2]" 1
361 1 44 HIS HB3 1 46 GLU H 4.000 . 4.000 2.682 2.638 2.732 . 0 0 "[ . 1 . 2]" 1
362 1 44 HIS HB2 1 46 GLU H 4.000 . 4.000 3.252 3.171 3.317 . 0 0 "[ . 1 . 2]" 1
363 1 45 GLN HA 1 46 GLU H 5.000 . 5.000 3.445 3.427 3.463 . 0 0 "[ . 1 . 2]" 1
364 1 45 GLN HB2 1 46 GLU H 5.000 . 5.000 3.940 3.790 4.320 . 0 0 "[ . 1 . 2]" 1
365 1 46 GLU H 1 47 CYS HB3 5.000 . 5.000 5.212 5.194 5.234 0.234 18 0 "[ . 1 . 2]" 1
366 1 46 GLU H 1 47 CYS H 5.000 . 5.000 2.156 2.138 2.175 . 0 0 "[ . 1 . 2]" 1
367 1 21 ILE MG 1 47 CYS H 5.000 . 5.000 4.780 4.622 4.938 . 0 0 "[ . 1 . 2]" 1
368 1 44 HIS HA 1 47 CYS H 5.000 . 5.000 4.197 4.177 4.219 . 0 0 "[ . 1 . 2]" 1
369 1 44 HIS HB3 1 47 CYS H 4.000 . 4.000 3.046 3.011 3.078 . 0 0 "[ . 1 . 2]" 1
370 1 44 HIS HB2 1 47 CYS H 4.000 . 4.000 2.306 2.233 2.359 . 0 0 "[ . 1 . 2]" 1
371 1 45 GLN H 1 47 CYS H 5.000 . 5.000 4.041 4.004 4.062 . 0 0 "[ . 1 . 2]" 1
372 1 46 GLU HB3 1 47 CYS H 5.000 . 5.000 3.464 2.992 4.032 . 0 0 "[ . 1 . 2]" 1
373 1 47 CYS H 1 48 TYR HA 5.000 . 5.000 5.086 5.073 5.100 0.100 18 0 "[ . 1 . 2]" 1
374 1 47 CYS H 1 48 TYR H 5.000 . 5.000 2.445 2.419 2.468 . 0 0 "[ . 1 . 2]" 1
375 1 21 ILE MD 1 48 TYR H 4.000 . 4.000 3.039 2.775 3.403 . 0 0 "[ . 1 . 2]" 1
376 1 43 VAL HB 1 48 TYR H 4.000 . 4.000 3.933 3.682 4.023 0.023 19 0 "[ . 1 . 2]" 1
377 1 43 VAL QG 1 48 TYR H 5.000 . 5.000 4.042 3.786 4.255 . 0 0 "[ . 1 . 2]" 1
378 1 44 HIS HB3 1 48 TYR H 5.000 . 5.000 5.052 5.037 5.069 0.069 20 0 "[ . 1 . 2]" 1
379 1 44 HIS H 1 48 TYR H 5.000 . 5.000 4.637 4.486 4.791 . 0 0 "[ . 1 . 2]" 1
380 1 45 GLN HA 1 48 TYR H 4.000 . 4.000 3.530 3.428 3.649 . 0 0 "[ . 1 . 2]" 1
381 1 46 GLU H 1 48 TYR H 4.500 . 4.500 3.907 3.780 4.015 . 0 0 "[ . 1 . 2]" 1
382 1 47 CYS HA 1 48 TYR H 5.000 . 5.000 3.540 3.522 3.553 . 0 0 "[ . 1 . 2]" 1
383 1 47 CYS HB2 1 48 TYR H 5.000 . 5.000 3.010 2.962 3.096 . 0 0 "[ . 1 . 2]" 1
384 1 48 TYR H 1 48 TYR QD 5.000 . 5.000 4.069 3.898 4.210 . 0 0 "[ . 1 . 2]" 1
385 1 43 VAL QG 1 49 GLY H 6.000 3.800 6.000 5.522 5.345 5.686 . 0 0 "[ . 1 . 2]" 1
386 1 46 GLU H 1 49 GLY H 5.000 . 5.000 4.563 4.470 4.633 . 0 0 "[ . 1 . 2]" 1
387 1 47 CYS H 1 49 GLY H 4.000 . 4.000 3.787 3.657 3.954 . 0 0 "[ . 1 . 2]" 1
388 1 48 TYR HA 1 49 GLY H 5.000 . 5.000 3.510 3.470 3.549 . 0 0 "[ . 1 . 2]" 1
389 1 48 TYR HB3 1 49 GLY H 5.000 . 5.000 2.904 2.634 3.178 . 0 0 "[ . 1 . 2]" 1
390 1 48 TYR QD 1 49 GLY H 5.000 . 5.000 4.285 3.789 4.562 . 0 0 "[ . 1 . 2]" 1
391 1 49 GLY H 1 50 VAL HB 5.000 . 5.000 4.398 4.241 4.537 . 0 0 "[ . 1 . 2]" 1
392 1 49 GLY H 1 50 VAL MG1 6.000 . 6.000 5.430 5.296 5.544 . 0 0 "[ . 1 . 2]" 1
393 1 49 GLY H 1 50 VAL MG2 5.000 . 5.000 3.424 2.979 3.796 . 0 0 "[ . 1 . 2]" 1
394 1 49 GLY H 1 50 VAL H 5.000 . 5.000 2.150 2.021 2.533 . 0 0 "[ . 1 . 2]" 1
395 1 34 LEU MD1 1 50 VAL H 6.000 . 6.000 5.857 5.149 6.005 0.005 11 0 "[ . 1 . 2]" 1
396 1 49 GLY HA3 1 50 VAL H 5.000 . 5.000 3.437 3.128 3.570 . 0 0 "[ . 1 . 2]" 1
397 1 49 GLY HA2 1 50 VAL H 5.000 . 5.000 3.020 2.521 3.429 . 0 0 "[ . 1 . 2]" 1
398 1 34 LEU MD1 1 52 TYR H 6.000 . 6.000 5.702 5.268 5.984 . 0 0 "[ . 1 . 2]" 1
399 1 50 VAL MG1 1 52 TYR H 4.000 . 4.000 2.268 1.980 2.673 . 0 0 "[ . 1 . 2]" 1
400 1 51 PRO HA 1 52 TYR H 5.000 . 5.000 3.584 3.573 3.594 . 0 0 "[ . 1 . 2]" 1
401 1 51 PRO HD3 1 52 TYR H 5.000 . 5.000 4.238 4.058 4.348 . 0 0 "[ . 1 . 2]" 1
402 1 51 PRO HD2 1 52 TYR H 5.000 . 5.000 3.134 2.872 3.605 . 0 0 "[ . 1 . 2]" 1
403 1 52 TYR H 1 52 TYR HD1 5.000 . 5.000 3.996 2.213 5.051 0.051 2 0 "[ . 1 . 2]" 1
404 1 52 TYR H 1 52 TYR HD2 5.000 . 5.000 4.910 3.229 5.052 0.052 2 0 "[ . 1 . 2]" 1
405 1 52 TYR H 1 53 ILE H 5.000 . 5.000 4.362 4.315 4.402 . 0 0 "[ . 1 . 2]" 1
406 1 52 TYR H 1 54 PRO HA 6.000 . 6.000 5.890 5.631 6.036 0.036 17 0 "[ . 1 . 2]" 1
407 1 52 TYR HA 1 53 ILE H 5.000 . 5.000 2.611 2.372 2.777 . 0 0 "[ . 1 . 2]" 1
408 1 52 TYR HB3 1 53 ILE H 5.000 . 5.000 3.002 2.042 3.703 . 0 0 "[ . 1 . 2]" 1
409 1 52 TYR HB2 1 53 ILE H 5.000 . 5.000 3.021 1.938 4.014 . 0 0 "[ . 1 . 2]" 1
410 1 52 TYR HD1 1 53 ILE H 5.000 . 5.000 3.624 2.021 5.041 0.041 15 0 "[ . 1 . 2]" 1
411 1 52 TYR HD2 1 53 ILE H 5.000 . 5.000 3.920 2.441 5.032 0.032 3 0 "[ . 1 . 2]" 1
412 1 54 PRO HA 1 55 GLU H 5.000 . 5.000 2.511 2.399 2.664 . 0 0 "[ . 1 . 2]" 1
413 1 55 GLU H 1 55 GLU QG 5.000 . 5.000 3.065 2.025 4.015 . 0 0 "[ . 1 . 2]" 1
414 1 54 PRO HA 1 56 GLY H 5.000 . 5.000 4.746 4.389 5.001 0.001 4 0 "[ . 1 . 2]" 1
415 1 55 GLU HA 1 56 GLY H 5.000 . 5.000 3.521 2.577 3.586 . 0 0 "[ . 1 . 2]" 1
416 1 55 GLU QB 1 56 GLY H 5.000 . 5.000 2.619 2.261 3.983 . 0 0 "[ . 1 . 2]" 1
417 1 55 GLU QG 1 56 GLY H 5.000 . 5.000 3.961 1.985 4.459 . 0 0 "[ . 1 . 2]" 1
418 1 55 GLU H 1 56 GLY H 5.000 . 5.000 2.831 2.534 3.575 . 0 0 "[ . 1 . 2]" 1
419 1 56 GLY QA 1 57 GLN H 5.000 . 5.000 2.140 2.113 2.221 . 0 0 "[ . 1 . 2]" 1
420 1 57 GLN H 1 57 GLN HG3 5.000 . 5.000 4.193 2.342 4.677 . 0 0 "[ . 1 . 2]" 1
421 1 57 GLN H 1 58 TRP H 5.000 . 5.000 4.272 4.234 4.325 . 0 0 "[ . 1 . 2]" 1
422 1 57 GLN HA 1 58 TRP H 5.000 . 5.000 2.929 2.913 2.940 . 0 0 "[ . 1 . 2]" 1
423 1 57 GLN QB 1 58 TRP H 5.000 . 5.000 1.997 1.812 2.103 . 0 0 "[ . 1 . 2]" 1
424 1 57 GLN HE21 1 58 TRP H 5.000 . 5.000 4.449 3.604 4.989 . 0 0 "[ . 1 . 2]" 1
425 1 57 GLN HG2 1 58 TRP H 5.000 . 5.000 2.877 2.006 4.425 . 0 0 "[ . 1 . 2]" 1
426 1 58 TRP H 1 58 TRP HD1 5.000 . 5.000 5.057 5.038 5.105 0.105 19 0 "[ . 1 . 2]" 1
427 1 58 TRP H 1 59 LEU H 5.000 . 5.000 4.471 4.394 4.523 . 0 0 "[ . 1 . 2]" 1
428 1 50 VAL MG1 1 58 TRP HE1 4.000 . 4.000 3.581 3.163 4.012 0.012 19 0 "[ . 1 . 2]" 1
429 1 50 VAL MG2 1 58 TRP HE1 4.000 . 4.000 2.154 1.895 2.559 . 0 0 "[ . 1 . 2]" 1
430 1 58 TRP HE1 1 59 LEU H 5.000 . 5.000 4.234 3.960 4.609 . 0 0 "[ . 1 . 2]" 1
431 1 58 TRP HE1 1 60 CYS HA 6.000 . 6.000 4.706 4.500 4.868 . 0 0 "[ . 1 . 2]" 1
432 1 58 TRP HA 1 59 LEU H 5.000 . 5.000 2.230 2.161 2.302 . 0 0 "[ . 1 . 2]" 1
433 1 58 TRP HB3 1 59 LEU H 5.000 . 5.000 3.865 3.741 4.002 . 0 0 "[ . 1 . 2]" 1
434 1 58 TRP HB2 1 59 LEU H 5.000 . 5.000 4.115 4.016 4.256 . 0 0 "[ . 1 . 2]" 1
435 1 58 TRP HD1 1 59 LEU H 5.000 . 5.000 3.270 3.033 3.674 . 0 0 "[ . 1 . 2]" 1
436 1 59 LEU H 1 59 LEU HG 5.000 . 5.000 4.593 4.400 4.691 . 0 0 "[ . 1 . 2]" 1
437 1 59 LEU H 1 60 CYS HA 5.000 . 5.000 4.641 4.561 4.750 . 0 0 "[ . 1 . 2]" 1
438 1 59 LEU H 1 60 CYS H 5.000 . 5.000 4.009 3.932 4.084 . 0 0 "[ . 1 . 2]" 1
439 1 59 LEU H 1 64 LEU MD2 5.000 . 5.000 4.612 4.307 4.992 . 0 0 "[ . 1 . 2]" 1
440 1 36 CYS H 1 60 CYS H 6.000 . 6.000 5.913 5.712 6.023 0.023 10 0 "[ . 1 . 2]" 1
441 1 58 TRP HE3 1 60 CYS H 4.000 . 4.000 3.878 3.656 4.022 0.022 8 0 "[ . 1 . 2]" 1
442 1 58 TRP HZ2 1 60 CYS H 5.500 . 5.500 5.480 5.366 5.525 0.025 11 0 "[ . 1 . 2]" 1
443 1 59 LEU HA 1 60 CYS H 5.000 . 5.000 2.170 2.158 2.182 . 0 0 "[ . 1 . 2]" 1
444 1 59 LEU HB3 1 60 CYS H 5.000 . 5.000 3.729 3.637 3.799 . 0 0 "[ . 1 . 2]" 1
445 1 59 LEU HB2 1 60 CYS H 5.000 . 5.000 4.482 4.440 4.511 . 0 0 "[ . 1 . 2]" 1
446 1 60 CYS H 1 64 LEU HB3 5.500 . 5.500 5.420 4.801 5.503 0.003 9 0 "[ . 1 . 2]" 1
447 1 58 TRP HZ2 1 61 ARG H 5.000 . 5.000 4.667 4.408 5.003 0.003 2 0 "[ . 1 . 2]" 1
448 1 60 CYS HA 1 61 ARG H 5.000 . 5.000 2.496 2.402 2.544 . 0 0 "[ . 1 . 2]" 1
449 1 60 CYS HB3 1 61 ARG H 5.000 . 5.000 3.796 3.729 3.897 . 0 0 "[ . 1 . 2]" 1
450 1 60 CYS HB2 1 61 ARG H 5.000 . 5.000 2.375 2.277 2.521 . 0 0 "[ . 1 . 2]" 1
451 1 60 CYS H 1 61 ARG H 5.000 . 5.000 4.645 4.631 4.656 . 0 0 "[ . 1 . 2]" 1
452 1 61 ARG H 1 61 ARG HD3 5.000 . 5.000 4.362 2.436 5.013 0.013 4 0 "[ . 1 . 2]" 1
453 1 61 ARG H 1 62 HIS H 5.000 . 5.000 2.783 2.716 2.878 . 0 0 "[ . 1 . 2]" 1
454 1 61 ARG H 1 64 LEU MD2 4.500 . 4.500 3.714 3.030 4.135 . 0 0 "[ . 1 . 2]" 1
455 1 60 CYS HB3 1 62 HIS H 5.000 . 5.000 4.355 4.269 4.419 . 0 0 "[ . 1 . 2]" 1
456 1 61 ARG HA 1 62 HIS H 5.000 . 5.000 3.485 3.467 3.505 . 0 0 "[ . 1 . 2]" 1
457 1 61 ARG QB 1 62 HIS H 5.000 . 5.000 3.082 2.854 3.633 . 0 0 "[ . 1 . 2]" 1
458 1 62 HIS H 1 63 CYS HB3 5.000 . 5.000 5.202 5.156 5.233 0.233 1 0 "[ . 1 . 2]" 1
459 1 62 HIS H 1 63 CYS H 5.000 . 5.000 2.181 2.141 2.470 . 0 0 "[ . 1 . 2]" 1
460 1 62 HIS H 1 64 LEU QD 5.000 . 5.000 4.429 4.137 4.697 . 0 0 "[ . 1 . 2]" 1
461 1 62 HIS H 1 65 GLN QB 5.000 . 5.000 4.604 4.521 5.045 0.045 4 0 "[ . 1 . 2]" 1
462 1 62 HIS H 1 65 GLN H 5.000 . 5.000 4.588 4.450 4.641 . 0 0 "[ . 1 . 2]" 1
463 1 59 LEU HA 1 63 CYS H 6.000 . 6.000 4.954 4.895 5.046 . 0 0 "[ . 1 . 2]" 1
464 1 59 LEU HB3 1 63 CYS H 5.000 . 5.000 4.531 4.478 4.607 . 0 0 "[ . 1 . 2]" 1
465 1 59 LEU HB2 1 63 CYS H 6.000 . 6.000 6.054 6.042 6.074 0.074 19 0 "[ . 1 . 2]" 1
466 1 61 ARG QB 1 63 CYS H 5.000 . 5.000 4.710 4.571 5.034 0.034 19 0 "[ . 1 . 2]" 1
467 1 62 HIS HA 1 63 CYS H 5.000 . 5.000 3.437 3.418 3.545 . 0 0 "[ . 1 . 2]" 1
468 1 62 HIS QB 1 63 CYS H 5.000 . 5.000 2.852 2.541 2.929 . 0 0 "[ . 1 . 2]" 1
469 1 63 CYS H 1 64 LEU HG 5.000 . 5.000 4.078 3.795 4.322 . 0 0 "[ . 1 . 2]" 1
470 1 63 CYS H 1 64 LEU H 5.000 . 5.000 2.688 2.517 2.775 . 0 0 "[ . 1 . 2]" 1
471 1 63 CYS H 1 65 GLN H . . 4.000 3.819 3.672 3.880 . 0 0 "[ . 1 . 2]" 1
472 1 59 LEU HA 1 64 LEU H 5.000 . 5.000 4.341 4.218 4.563 . 0 0 "[ . 1 . 2]" 1
473 1 59 LEU HB3 1 64 LEU H 5.000 . 5.000 2.597 2.438 2.764 . 0 0 "[ . 1 . 2]" 1
474 1 61 ARG HA 1 64 LEU H 4.000 . 4.000 3.834 3.679 3.953 . 0 0 "[ . 1 . 2]" 1
475 1 63 CYS HB2 1 64 LEU H 5.000 . 5.000 2.863 2.770 3.470 . 0 0 "[ . 1 . 2]" 1
476 1 64 LEU H 1 64 LEU QD 5.000 . 5.000 2.899 2.623 3.142 . 0 0 "[ . 1 . 2]" 1
477 1 64 LEU H 1 64 LEU HG 5.000 . 5.000 2.331 2.091 2.552 . 0 0 "[ . 1 . 2]" 1
478 1 64 LEU H 1 65 GLN H 5.000 . 5.000 2.663 2.633 2.703 . 0 0 "[ . 1 . 2]" 1
479 1 64 LEU H 1 66 SER H 5.000 . 5.000 4.071 3.978 4.154 . 0 0 "[ . 1 . 2]" 1
480 1 62 HIS HA 1 65 GLN H 4.000 . 4.000 3.699 3.549 3.923 . 0 0 "[ . 1 . 2]" 1
481 1 63 CYS HB2 1 65 GLN H 5.000 . 5.000 5.004 4.967 5.144 0.144 19 0 "[ . 1 . 2]" 1
482 1 64 LEU HA 1 65 GLN H 5.000 . 5.000 3.537 3.481 3.549 . 0 0 "[ . 1 . 2]" 1
483 1 64 LEU QD 1 65 GLN H 5.000 . 5.000 2.570 2.256 2.971 . 0 0 "[ . 1 . 2]" 1
484 1 64 LEU HG 1 65 GLN H 5.000 . 5.000 2.067 1.987 2.413 . 0 0 "[ . 1 . 2]" 1
485 1 65 GLN H 1 65 GLN QG 5.000 . 5.000 3.633 2.565 4.039 . 0 0 "[ . 1 . 2]" 1
486 1 65 GLN H 1 66 SER H 5.000 . 5.000 2.605 2.340 2.687 . 0 0 "[ . 1 . 2]" 1
487 1 63 CYS HA 1 66 SER H 4.000 . 4.000 3.629 3.020 3.773 . 0 0 "[ . 1 . 2]" 1
488 1 63 CYS H 1 66 SER H 5.000 . 5.000 4.508 4.382 4.659 . 0 0 "[ . 1 . 2]" 1
489 1 64 LEU QD 1 66 SER H 5.000 . 5.000 4.390 4.267 4.701 . 0 0 "[ . 1 . 2]" 1
490 1 64 LEU HA 1 66 SER H 5.000 . 5.000 4.154 4.076 4.338 . 0 0 "[ . 1 . 2]" 1
491 1 65 GLN QB 1 66 SER H 5.000 . 5.000 2.836 2.701 3.592 . 0 0 "[ . 1 . 2]" 1
492 1 64 LEU HA 1 67 ARG H 4.000 . 4.000 3.487 3.212 3.999 . 0 0 "[ . 1 . 2]" 1
493 1 66 SER HA 1 67 ARG H 4.000 . 4.000 3.549 3.461 3.579 . 0 0 "[ . 1 . 2]" 1
494 1 66 SER QB 1 67 ARG H 5.000 . 5.000 2.631 2.337 3.077 . 0 0 "[ . 1 . 2]" 1
495 1 67 ARG H 1 67 ARG QD 5.000 . 5.000 4.184 3.032 4.575 . 0 0 "[ . 1 . 2]" 1
496 1 67 ARG QD 1 68 ALA H 5.000 . 5.000 4.516 2.590 5.018 0.018 2 0 "[ . 1 . 2]" 1
497 1 67 ARG H 1 68 ALA H 5.000 . 5.000 2.504 2.186 2.675 . 0 0 "[ . 1 . 2]" 1
498 1 68 ALA HA 1 69 ARG H 5.000 . 5.000 3.351 3.124 3.570 . 0 0 "[ . 1 . 2]" 1
499 1 68 ALA MB 1 69 ARG H 5.000 . 5.000 3.092 2.062 3.539 . 0 0 "[ . 1 . 2]" 1
500 1 70 PRO HA 1 71 ALA H 5.000 . 5.000 2.699 2.155 3.585 . 0 0 "[ . 1 . 2]" 1
501 1 70 PRO HB3 1 71 ALA H 5.000 . 5.000 3.707 2.894 4.679 . 0 0 "[ . 1 . 2]" 1
502 1 70 PRO HB2 1 71 ALA H 5.000 . 5.000 3.312 2.208 4.379 . 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 20
_Distance_constraint_stats_list.Viol_count 55
_Distance_constraint_stats_list.Viol_total 21.787
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0087
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0198
_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 34 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 CYS 0.028 0.021 10 0 "[ . 1 . 2]"
1 41 LEU 0.028 0.021 10 0 "[ . 1 . 2]"
1 43 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 ARG 0.611 0.087 19 0 "[ . 1 . 2]"
1 62 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 CYS 0.405 0.061 13 0 "[ . 1 . 2]"
1 64 LEU 0.045 0.024 5 0 "[ . 1 . 2]"
1 65 GLN 0.611 0.087 19 0 "[ . 1 . 2]"
1 66 SER 0.211 0.023 7 0 "[ . 1 . 2]"
1 67 ARG 0.194 0.061 13 0 "[ . 1 . 2]"
1 68 ALA 0.045 0.024 5 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 34 LEU N 1 43 VAL O 2.800 2.400 3.300 3.184 2.822 3.289 . 0 0 "[ . 1 . 2]" 2
2 1 34 LEU H 1 43 VAL O 1.800 . 2.500 2.321 1.920 2.460 . 0 0 "[ . 1 . 2]" 2
3 1 34 LEU O 1 43 VAL N 2.800 2.400 3.300 3.051 2.918 3.161 . 0 0 "[ . 1 . 2]" 2
4 1 34 LEU O 1 43 VAL H 1.800 . 2.500 2.103 1.963 2.217 . 0 0 "[ . 1 . 2]" 2
5 1 36 CYS N 1 41 LEU O 2.800 2.400 3.300 2.924 2.708 3.238 . 0 0 "[ . 1 . 2]" 2
6 1 36 CYS H 1 41 LEU O 1.800 . 2.500 2.208 1.906 2.521 0.021 10 0 "[ . 1 . 2]" 2
7 1 60 CYS O 1 64 LEU N 2.800 2.400 3.300 2.801 2.717 2.888 . 0 0 "[ . 1 . 2]" 2
8 1 60 CYS O 1 64 LEU H 1.800 . 2.500 1.839 1.743 1.937 . 0 0 "[ . 1 . 2]" 2
9 1 60 CYS O 1 63 CYS N 2.800 2.400 3.300 2.810 2.741 2.998 . 0 0 "[ . 1 . 2]" 2
10 1 60 CYS O 1 63 CYS H 1.800 . 2.500 2.183 2.106 2.365 . 0 0 "[ . 1 . 2]" 2
11 1 61 ARG O 1 65 GLN N 2.800 2.400 3.300 3.323 3.278 3.336 0.036 15 0 "[ . 1 . 2]" 2
12 1 61 ARG O 1 65 GLN H 1.800 . 2.500 2.500 2.473 2.587 0.087 19 0 "[ . 1 . 2]" 2
13 1 62 HIS O 1 66 SER N 2.800 2.400 3.300 3.061 2.905 3.157 . 0 0 "[ . 1 . 2]" 2
14 1 62 HIS O 1 66 SER H 1.800 . 2.500 2.313 2.169 2.402 . 0 0 "[ . 1 . 2]" 2
15 1 63 CYS O 1 67 ARG N 2.800 2.400 3.300 3.208 2.941 3.361 0.061 13 0 "[ . 1 . 2]" 2
16 1 63 CYS O 1 67 ARG H 1.800 . 2.500 2.297 2.048 2.513 0.013 10 0 "[ . 1 . 2]" 2
17 1 63 CYS O 1 66 SER N 2.800 2.400 3.300 3.147 2.876 3.221 . 0 0 "[ . 1 . 2]" 2
18 1 63 CYS O 1 66 SER H 1.800 . 2.500 2.486 2.299 2.523 0.023 7 0 "[ . 1 . 2]" 2
19 1 64 LEU O 1 68 ALA N 2.800 2.400 3.300 2.881 2.629 3.307 0.007 9 0 "[ . 1 . 2]" 2
20 1 64 LEU O 1 68 ALA H 1.800 . 2.500 2.158 1.697 2.524 0.024 5 0 "[ . 1 . 2]" 2
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save_