NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
368881 |
1azk   |
4059 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1azk
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 17
_Distance_constraint_stats_list.Viol_count 58
_Distance_constraint_stats_list.Viol_total 764.940
_Distance_constraint_stats_list.Viol_max 1.730
_Distance_constraint_stats_list.Viol_rms 0.3649
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1246
_Distance_constraint_stats_list.Viol_average_violations_only 0.6941
_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 4 HIS 3.549 0.665 11 3 "[* . 1+ -. ]"
1 5 TYR 3.923 0.665 11 3 "[* . 1+ -. ]"
1 7 GLN 4.180 0.820 10 3 "[ * . - + . ]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 13 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 23 THR 3.772 0.488 17 0 "[ . 1 . ]"
1 26 GLN 28.385 1.730 12 19 [**********-+*******]
1 29 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 30 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 31 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 32 ALA 28.385 1.730 12 19 [**********-+*******]
1 33 SER 4.180 0.820 10 3 "[ * . - + . ]"
1 34 GLN 0.374 0.374 11 0 "[ . 1 . ]"
1 35 CYS 3.772 0.488 17 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 31 TYR HA 1 32 ALA HA . . 5.000 4.692 4.604 4.754 . 0 0 "[ . 1 . ]" 1
2 1 19 CYS HA 1 19 CYS QB . . 5.000 2.378 2.283 2.580 . 0 0 "[ . 1 . ]" 1
3 1 17 THR HB 1 19 CYS QB . . 5.000 3.750 3.091 4.705 . 0 0 "[ . 1 . ]" 1
4 1 23 THR HA 1 23 THR MG . . 5.000 2.429 2.290 2.559 . 0 0 "[ . 1 . ]" 1
5 1 29 ASN HA 1 29 ASN QB . . 5.000 2.198 2.155 2.272 . 0 0 "[ . 1 . ]" 1
6 1 29 ASN HA 1 30 PRO QD . . 5.000 2.234 2.082 2.415 . 0 0 "[ . 1 . ]" 1
7 1 26 GLN H 1 34 GLN H . . 5.000 2.914 2.497 4.013 . 0 0 "[ . 1 . ]" 1
8 1 7 GLN QE 1 9 GLY H . . 5.000 3.592 2.862 4.984 . 0 0 "[ . 1 . ]" 1
9 1 7 GLN QE 1 33 SER H . . 5.000 5.159 4.648 5.820 0.820 10 3 "[ * . - + . ]" 1
10 1 5 TYR QE 1 34 GLN QE . . 5.000 4.315 3.716 5.374 0.374 11 0 "[ . 1 . ]" 1
11 1 29 ASN QD 1 32 ALA MB . . 5.000 2.397 2.022 4.414 . 0 0 "[ . 1 . ]" 1
12 1 7 GLN HG2 1 13 TYR QD . . 5.000 3.336 2.972 4.002 . 0 0 "[ . 1 . ]" 1
13 1 4 HIS HD2 1 5 TYR QE . . 5.000 4.941 3.622 5.665 0.665 11 3 "[* . 1+ -. ]" 1
14 1 35 CYS HA 1 35 CYS QB . . 5.000 2.324 2.262 2.413 . 0 0 "[ . 1 . ]" 1
15 1 32 ALA HA 1 32 ALA MB . 2.049 4.257 2.117 2.082 2.138 . 0 0 "[ . 1 . ]" 1
16 1 23 THR MG 1 35 CYS HA . . 5.000 5.161 4.622 5.488 0.488 17 0 "[ . 1 . ]" 1
17 1 26 GLN HA 1 32 ALA MB . . 5.500 6.994 6.658 7.230 1.730 12 19 [**********-+*******] 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 322
_Distance_constraint_stats_list.Viol_count 1125
_Distance_constraint_stats_list.Viol_total 9071.777
_Distance_constraint_stats_list.Viol_max 3.750
_Distance_constraint_stats_list.Viol_rms 0.2594
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0780
_Distance_constraint_stats_list.Viol_average_violations_only 0.4244
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 THR 3.486 0.643 1 4 "[+ **. 1 - ]"
1 2 GLN 29.497 0.866 18 16 "[******* ***** -* +*]"
1 3 SER 14.772 0.762 13 5 "[** . *1 +-. ]"
1 4 HIS 48.467 1.532 2 19 [*+**********-******]
1 5 TYR 28.836 1.532 2 19 [*+***************-*]
1 6 GLY 5.287 0.623 13 1 "[ . 1 + . ]"
1 7 GLN 23.771 1.160 13 10 "[*** * *** *+ . - ]"
1 8 CYS 64.481 3.750 12 19 [*-*********+*******]
1 9 GLY 12.612 0.816 7 10 "[ *.*+*** * *-* ]"
1 10 GLY 4.858 1.160 13 3 "[ - . 1 + * ]"
1 11 ILE 30.139 1.575 11 7 "[ - **+** . * ]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 13 TYR 20.069 1.229 15 10 "[* *- * * * +* **]"
1 14 SER 10.705 0.870 18 2 "[ * . 1 . + ]"
1 15 GLY 9.692 1.229 15 8 "[* -. * * * +* *]"
1 16 PRO 4.493 0.660 17 1 "[ . 1 . + ]"
1 17 THR 7.175 0.588 9 3 "[- *. +1 . ]"
1 18 VAL 9.165 0.660 17 4 "[- *. *1 . + ]"
1 19 CYS 6.121 0.898 19 5 "[- *. *1 *. +]"
1 20 ALA 5.117 0.793 1 3 "[+ . 1 *-. ]"
1 21 SER 6.722 0.792 18 3 "[ . * 1 .- + ]"
1 22 GLY 6.413 1.520 15 3 "[* . 1 + - ]"
1 23 THR 51.328 1.527 15 19 [*******-******+****]
1 24 THR 23.248 1.520 15 18 "[*********** **+***-]"
1 25 CYS 23.785 1.027 11 17 "[**********+ **** -*]"
1 26 GLN 21.567 1.363 6 15 "[*****+-**** ** **]"
1 27 VAL 47.968 1.129 9 19 [*-******+**********]
1 28 LEU 38.884 1.812 10 12 "[*** . ***+** * -* ]"
1 29 ASN 19.922 1.812 10 9 "[* . ***+* * -* ]"
1 30 PRO 5.026 0.385 14 0 "[ . 1 . ]"
1 31 TYR 15.209 1.575 11 6 "[ - *1+** . * ]"
1 32 ALA 63.238 3.750 12 19 [***********+****-**]
1 33 SER 32.295 0.816 7 14 "[ *****+***** .-* *]"
1 34 GLN 32.881 1.099 1 10 "[+**** * 1** * - ]"
1 35 CYS 23.584 1.434 5 9 "[- *+ * ** *.* *]"
1 36 LEU 43.340 1.363 6 19 [*****+**********-**]
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 4 HIS H 1 4 HIS QB . . 2.989 2.200 2.088 2.511 . 0 0 "[ . 1 . ]" 2
2 1 5 TYR H 1 5 TYR HA 2.790 . 2.790 2.235 2.192 2.280 . 0 0 "[ . 1 . ]" 2
3 1 6 GLY H 1 6 GLY HA3 2.785 . 2.785 2.426 2.278 2.724 . 0 0 "[ . 1 . ]" 2
4 1 7 GLN H 1 7 GLN HB2 2.954 . 2.954 2.543 2.196 2.783 . 0 0 "[ . 1 . ]" 2
5 1 7 GLN H 1 7 GLN HB3 2.923 . 2.923 2.446 2.238 2.718 . 0 0 "[ . 1 . ]" 2
6 1 7 GLN HA 1 7 GLN HB3 3.961 2.161 3.961 3.038 3.026 3.050 . 0 0 "[ . 1 . ]" 2
7 1 7 GLN HA 1 7 GLN HG3 2.684 . 2.684 2.565 2.395 2.733 0.049 5 0 "[ . 1 . ]" 2
8 1 7 GLN HA 1 7 GLN HG2 4.096 2.234 4.096 3.234 2.939 3.458 . 0 0 "[ . 1 . ]" 2
9 1 8 CYS H 1 8 CYS HB3 6.500 2.377 4.358 3.770 3.371 3.917 . 0 0 "[ . 1 . ]" 2
10 1 8 CYS H 1 8 CYS HB2 4.358 2.377 4.358 3.034 2.613 3.971 . 0 0 "[ . 1 . ]" 2
11 1 9 GLY H 1 9 GLY QA 3.353 2.103 3.353 2.480 2.204 2.549 . 0 0 "[ . 1 . ]" 2
12 1 10 GLY H 1 10 GLY QA . . 2.714 2.246 2.154 2.555 . 0 0 "[ . 1 . ]" 2
13 1 11 ILE H 1 11 ILE HA 2.576 . 2.576 2.814 2.737 2.922 0.346 15 0 "[ . 1 . ]" 2
14 1 11 ILE H 1 11 ILE HB 2.901 . 2.901 2.528 2.391 2.653 . 0 0 "[ . 1 . ]" 2
15 1 11 ILE H 1 11 ILE HG13 2.742 . 2.742 2.285 2.000 3.637 0.895 10 1 "[ . + . ]" 2
16 1 11 ILE H 1 11 ILE MG 6.500 3.800 6.500 3.832 3.797 3.865 0.003 10 0 "[ . 1 . ]" 2
17 1 11 ILE H 1 11 ILE MD 4.949 2.700 4.949 3.689 3.554 3.951 . 0 0 "[ . 1 . ]" 2
18 1 11 ILE HA 1 11 ILE HB 4.837 2.638 4.837 3.022 3.005 3.040 . 0 0 "[ . 1 . ]" 2
19 1 11 ILE HA 1 11 ILE HG13 4.013 2.189 4.013 3.001 2.746 3.692 . 0 0 "[ . 1 . ]" 2
20 1 11 ILE HA 1 11 ILE HG12 6.500 . 6.500 2.425 2.284 2.923 . 0 0 "[ . 1 . ]" 2
21 1 11 ILE HA 1 11 ILE MG 6.500 . 6.500 2.506 2.418 2.590 . 0 0 "[ . 1 . ]" 2
22 1 11 ILE HA 1 11 ILE MD 6.500 3.500 6.500 3.698 2.131 3.849 1.369 10 1 "[ . + . ]" 2
23 1 12 GLY H 1 12 GLY HA2 2.856 . 2.856 2.344 2.289 2.471 . 0 0 "[ . 1 . ]" 2
24 1 13 TYR H 1 13 TYR HB2 2.765 . 2.765 2.472 2.033 2.805 0.040 2 0 "[ . 1 . ]" 2
25 1 13 TYR H 1 13 TYR HB3 2.949 . 2.949 2.864 2.628 3.308 0.359 18 0 "[ . 1 . ]" 2
26 1 13 TYR HA 1 13 TYR HB3 3.045 . 3.045 2.999 2.855 3.031 . 0 0 "[ . 1 . ]" 2
27 1 14 SER H 1 14 SER HA 2.645 . 2.645 2.950 2.817 3.011 0.366 11 0 "[ . 1 . ]" 2
28 1 14 SER H 1 14 SER HB3 6.500 2.900 6.500 3.095 2.398 4.043 0.502 18 1 "[ . 1 . + ]" 2
29 1 14 SER H 1 14 SER HB2 5.524 3.013 5.524 3.478 2.422 4.101 0.591 3 1 "[ + . 1 . ]" 2
30 1 16 PRO HA 1 16 PRO HB3 2.849 . 2.849 2.341 2.303 2.372 . 0 0 "[ . 1 . ]" 2
31 1 18 VAL H 1 18 VAL HB 2.997 . 2.997 2.603 2.439 2.668 . 0 0 "[ . 1 . ]" 2
32 1 18 VAL H 1 18 VAL MG1 3.523 . 4.023 3.830 3.783 3.862 . 0 0 "[ . 1 . ]" 2
33 1 18 VAL HA 1 18 VAL HB 3.960 2.160 3.960 3.040 3.034 3.047 . 0 0 "[ . 1 . ]" 2
34 1 18 VAL HA 1 18 VAL MG1 3.180 . 3.680 2.370 2.323 2.478 . 0 0 "[ . 1 . ]" 2
35 1 19 CYS H 1 19 CYS HA 5.233 2.854 5.233 2.896 2.769 2.982 0.085 5 0 "[ . 1 . ]" 2
36 1 19 CYS H 1 19 CYS QB . . 3.090 2.181 2.059 2.330 . 0 0 "[ . 1 . ]" 2
37 1 20 ALA H 1 20 ALA HA 3.062 . 3.062 2.941 2.842 3.015 . 0 0 "[ . 1 . ]" 2
38 1 20 ALA H 1 20 ALA MB 2.752 . 3.252 2.291 2.194 2.459 . 0 0 "[ . 1 . ]" 2
39 1 21 SER H 1 21 SER QB 3.087 . 3.087 2.302 2.248 2.514 . 0 0 "[ . 1 . ]" 2
40 1 22 GLY H 1 22 GLY HA2 2.795 . 2.795 2.693 2.376 2.863 0.068 4 0 "[ . 1 . ]" 2
41 1 23 THR H 1 23 THR MG 3.629 . 4.129 2.546 2.224 2.816 . 0 0 "[ . 1 . ]" 2
42 1 24 THR H 1 24 THR HB 3.617 . 3.617 3.714 3.609 3.770 0.153 17 0 "[ . 1 . ]" 2
43 1 24 THR H 1 24 THR MG 4.084 2.228 4.584 2.460 2.335 2.689 . 0 0 "[ . 1 . ]" 2
44 1 24 THR HA 1 24 THR MG 3.022 . 3.522 2.408 2.310 2.494 . 0 0 "[ . 1 . ]" 2
45 1 25 CYS H 1 25 CYS QB . . 3.037 3.219 2.210 3.491 0.454 7 0 "[ . 1 . ]" 2
46 1 25 CYS HA 1 25 CYS QB . . 2.621 2.451 2.333 2.576 . 0 0 "[ . 1 . ]" 2
47 1 26 GLN H 1 26 GLN HB3 6.000 . 6.000 2.797 2.412 3.756 . 0 0 "[ . 1 . ]" 2
48 1 26 GLN H 1 26 GLN QG 4.576 3.000 4.576 3.402 2.025 4.129 0.975 14 6 "[** * 1- +. * ]" 2
49 1 27 VAL H 1 27 VAL HB 2.735 . 2.735 3.213 2.476 3.611 0.876 17 12 "[*** . ****- * +**]" 2
50 1 27 VAL H 1 27 VAL QG 3.025 3.000 3.525 1.926 1.871 2.028 1.129 9 19 [********+******-***] 2
51 1 27 VAL HA 1 27 VAL QG . 3.000 3.503 2.193 2.098 2.282 0.902 4 19 [*-*+***************] 2
52 1 28 LEU H 1 28 LEU QB 3.110 . 3.110 2.912 2.418 3.451 0.341 10 0 "[ . 1 . ]" 2
53 1 28 LEU H 1 28 LEU HG 3.173 . 3.173 2.969 2.249 4.780 1.607 15 3 "[ . - + * ]" 2
54 1 28 LEU H 1 28 LEU QD . 2.483 4.363 3.172 2.216 3.657 0.267 10 0 "[ . 1 . ]" 2
55 1 30 PRO HA 1 30 PRO HB3 2.695 . 2.695 2.324 2.248 2.408 . 0 0 "[ . 1 . ]" 2
56 1 30 PRO HA 1 30 PRO HG2 5.000 3.000 5.000 3.832 3.776 3.914 . 0 0 "[ . 1 . ]" 2
57 1 30 PRO HA 1 30 PRO HG3 4.278 . 4.278 3.686 2.741 4.153 . 0 0 "[ . 1 . ]" 2
58 1 30 PRO HA 1 30 PRO QD 4.871 2.657 4.871 3.262 3.080 3.357 . 0 0 "[ . 1 . ]" 2
59 1 31 TYR H 1 31 TYR HB3 5.000 2.800 5.000 3.751 3.567 4.037 . 0 0 "[ . 1 . ]" 2
60 1 31 TYR H 1 31 TYR HB2 2.945 . 2.945 2.778 2.396 3.188 0.243 14 0 "[ . 1 . ]" 2
61 1 32 ALA H 1 32 ALA MB 3.743 2.042 4.243 2.444 2.290 2.716 . 0 0 "[ . 1 . ]" 2
62 1 33 SER H 1 33 SER HA 4.658 2.540 4.658 2.958 2.918 2.988 . 0 0 "[ . 1 . ]" 2
63 1 33 SER H 1 33 SER QB . 2.800 3.959 2.434 2.185 2.724 0.615 19 1 "[ . 1 . +]" 2
64 1 34 GLN H 1 34 GLN QB . 2.133 3.401 2.351 2.216 2.549 . 0 0 "[ . 1 . ]" 2
65 1 34 GLN H 1 34 GLN QG 4.360 2.378 4.360 4.042 3.643 4.185 . 0 0 "[ . 1 . ]" 2
66 1 35 CYS H 1 35 CYS QB 6.000 2.800 6.000 2.449 2.116 2.654 0.684 5 4 "[ + - * .* ]" 2
67 1 36 LEU H 1 36 LEU QB 2.961 . 2.961 2.471 2.192 2.745 . 0 0 "[ . 1 . ]" 2
68 1 36 LEU H 1 36 LEU HG 3.513 . 3.513 2.715 2.286 3.187 . 0 0 "[ . 1 . ]" 2
69 1 36 LEU H 1 36 LEU MD1 5.749 3.136 6.249 3.913 3.573 4.383 . 0 0 "[ . 1 . ]" 2
70 1 4 HIS QB 1 4 HIS HD2 5.000 3.000 5.000 3.069 2.607 3.323 0.393 12 0 "[ . 1 . ]" 2
71 1 2 GLN HB2 1 2 GLN QG . . 2.740 2.326 2.146 2.455 . 0 0 "[ . 1 . ]" 2
72 1 2 GLN HB3 1 2 GLN QG 2.655 . 2.655 2.337 2.167 2.519 . 0 0 "[ . 1 . ]" 2
73 1 11 ILE HG13 1 11 ILE MG 3.407 . 3.907 3.198 2.347 3.256 . 0 0 "[ . 1 . ]" 2
74 1 11 ILE HB 1 11 ILE HG13 6.000 2.800 6.000 2.464 2.384 2.533 0.416 15 0 "[ . 1 . ]" 2
75 1 11 ILE MD 1 11 ILE MG 2.908 . 3.908 2.045 1.985 2.109 . 0 0 "[ . 1 . ]" 2
76 1 11 ILE HB 1 11 ILE MD 6.000 . 6.000 2.519 2.413 3.307 . 0 0 "[ . 1 . ]" 2
77 1 11 ILE HB 1 11 ILE MG 2.408 . 2.908 2.157 2.137 2.171 . 0 0 "[ . 1 . ]" 2
78 1 11 ILE HB 1 11 ILE HG12 2.731 . 2.731 3.028 2.483 3.064 0.333 11 0 "[ . 1 . ]" 2
79 1 27 VAL MG1 1 27 VAL MG2 2.319 . 3.319 2.092 2.061 2.129 . 0 0 "[ . 1 . ]" 2
80 1 28 LEU QB 1 28 LEU QD 3.549 . 4.049 1.942 1.891 2.089 0.045 2 0 "[ . 1 . ]" 2
81 1 28 LEU MD1 1 28 LEU MD2 2.473 . 3.473 2.097 2.066 2.142 . 0 0 "[ . 1 . ]" 2
82 1 36 LEU MD1 1 36 LEU MD2 2.788 . 3.788 2.094 2.051 2.143 . 0 0 "[ . 1 . ]" 2
83 1 36 LEU QB 1 36 LEU MD1 2.656 . 3.156 2.087 2.041 2.113 . 0 0 "[ . 1 . ]" 2
84 1 36 LEU QB 1 36 LEU MD2 2.473 . 2.973 2.394 2.278 2.641 . 0 0 "[ . 1 . ]" 2
85 1 16 PRO HD2 1 16 PRO HG2 2.954 . 2.954 2.368 2.322 2.435 . 0 0 "[ . 1 . ]" 2
86 1 16 PRO HB3 1 16 PRO HD2 6.000 3.000 6.000 3.818 3.769 3.931 . 0 0 "[ . 1 . ]" 2
87 1 16 PRO HB2 1 16 PRO HD3 6.000 3.000 6.000 3.882 3.780 3.987 . 0 0 "[ . 1 . ]" 2
88 1 16 PRO HD3 1 16 PRO HG3 4.465 2.436 4.465 2.365 2.286 2.406 0.150 12 0 "[ . 1 . ]" 2
89 1 1 THR HA 1 1 THR MG 3.611 . 4.111 2.385 2.297 2.458 . 0 0 "[ . 1 . ]" 2
90 1 30 PRO HB3 1 30 PRO HG2 2.903 . 2.903 2.929 2.687 3.045 0.142 17 0 "[ . 1 . ]" 2
91 1 30 PRO QD 1 30 PRO HG2 3.512 . 3.512 2.272 2.216 2.308 . 0 0 "[ . 1 . ]" 2
92 1 30 PRO QD 1 30 PRO HG3 . 2.036 3.045 2.253 2.234 2.307 . 0 0 "[ . 1 . ]" 2
93 1 30 PRO HB3 1 30 PRO QD 6.000 . 6.000 2.961 2.609 3.598 . 0 0 "[ . 1 . ]" 2
94 1 30 PRO HB2 1 30 PRO QD 3.563 3.000 3.563 3.287 2.647 3.569 0.353 5 0 "[ . 1 . ]" 2
95 1 30 PRO HB3 1 30 PRO HG3 2.613 . 2.613 2.413 2.388 2.432 . 0 0 "[ . 1 . ]" 2
96 1 27 VAL HB 1 27 VAL QG 2.660 . 3.160 1.919 1.906 1.934 . 0 0 "[ . 1 . ]" 2
97 1 36 LEU QB 1 36 LEU HG 2.188 . 2.188 2.364 2.231 2.449 0.261 11 0 "[ . 1 . ]" 2
98 1 35 CYS HA 1 36 LEU H 2.923 . 2.923 2.360 2.253 2.512 . 0 0 "[ . 1 . ]" 2
99 1 35 CYS QB 1 36 LEU H 4.374 2.386 4.374 3.904 3.759 4.099 . 0 0 "[ . 1 . ]" 2
100 1 34 GLN QB 1 35 CYS H 5.000 2.500 5.000 3.649 3.293 3.890 . 0 0 "[ . 1 . ]" 2
101 1 34 GLN QG 1 35 CYS H 5.000 2.500 5.000 2.720 2.207 3.746 0.293 12 0 "[ . 1 . ]" 2
102 1 34 GLN HA 1 35 CYS H 2.997 . 2.997 2.227 2.165 2.311 . 0 0 "[ . 1 . ]" 2
103 1 33 SER HA 1 34 GLN H 2.694 . 2.694 2.208 2.116 2.285 . 0 0 "[ . 1 . ]" 2
104 1 33 SER QB 1 34 GLN H 3.417 3.302 3.417 3.807 3.304 4.053 0.636 2 6 "[ + -* * 1** . ]" 2
105 1 32 ALA MB 1 33 SER H 3.657 . 4.157 3.439 3.157 3.630 . 0 0 "[ . 1 . ]" 2
106 1 32 ALA HA 1 33 SER H 2.689 . 2.689 2.152 2.063 2.250 . 0 0 "[ . 1 . ]" 2
107 1 31 TYR H 1 32 ALA MB 3.673 2.004 4.173 4.160 3.821 4.446 0.273 18 0 "[ . 1 . ]" 2
108 1 31 TYR HA 1 32 ALA H 3.941 2.150 3.941 3.525 3.448 3.573 . 0 0 "[ . 1 . ]" 2
109 1 31 TYR HB3 1 32 ALA H 6.000 2.800 6.000 3.716 3.138 4.277 . 0 0 "[ . 1 . ]" 2
110 1 31 TYR HB2 1 32 ALA H 4.441 2.422 4.441 2.608 1.970 3.477 0.452 14 0 "[ . 1 . ]" 2
111 1 29 ASN H 1 33 SER HA 6.000 2.800 6.000 4.678 3.703 6.499 0.499 1 0 "[ . 1 . ]" 2
112 1 28 LEU HA 1 29 ASN H 5.176 2.823 5.176 3.575 3.419 3.664 . 0 0 "[ . 1 . ]" 2
113 1 28 LEU HG 1 29 ASN H 4.088 2.230 4.088 3.566 1.944 5.051 0.963 15 2 "[ . - 1 + ]" 2
114 1 28 LEU QD 1 29 ASN H . 3.576 5.632 3.392 1.764 4.209 1.812 10 6 "[* . *-+* . * ]" 2
115 1 28 LEU QB 1 29 ASN H 3.159 . 3.159 2.718 2.226 3.537 0.378 18 0 "[ . 1 . ]" 2
116 1 27 VAL HA 1 28 LEU H 2.580 . 2.580 2.170 2.107 2.315 . 0 0 "[ . 1 . ]" 2
117 1 27 VAL QG 1 28 LEU H 5.402 2.947 5.902 3.444 3.023 3.773 . 0 0 "[ . 1 . ]" 2
118 1 28 LEU H 1 33 SER HA 2.985 . 2.985 2.926 2.352 3.626 0.641 9 2 "[ . +1- . ]" 2
119 1 26 GLN HA 1 27 VAL H 2.396 . 2.396 2.273 2.147 2.544 0.148 11 0 "[ . 1 . ]" 2
120 1 26 GLN HB3 1 27 VAL H 6.500 2.800 6.500 3.836 2.859 4.267 . 0 0 "[ . 1 . ]" 2
121 1 25 CYS H 1 26 GLN QG 5.156 3.708 5.156 4.303 2.681 5.368 1.027 11 5 "[** * 1+ -. ]" 2
122 1 25 CYS HA 1 26 GLN H 2.684 . 2.684 2.585 2.303 3.222 0.538 18 1 "[ . 1 . + ]" 2
123 1 24 THR HA 1 25 CYS H 2.677 . 2.677 3.275 2.143 3.469 0.792 7 17 "[******+**** **** *-]" 2
124 1 24 THR HB 1 25 CYS H 3.205 . 3.205 2.440 1.952 3.592 0.387 17 0 "[ . 1 . ]" 2
125 1 24 THR MG 1 25 CYS H 4.139 2.258 4.639 3.622 3.522 4.197 . 0 0 "[ . 1 . ]" 2
126 1 23 THR MG 1 24 THR H 4.458 2.431 4.958 3.820 3.608 3.927 . 0 0 "[ . 1 . ]" 2
127 1 23 THR HB 1 24 THR H 2.976 . 2.976 2.517 2.144 2.867 . 0 0 "[ . 1 . ]" 2
128 1 23 THR HA 1 24 THR H 3.027 . 3.027 2.372 2.251 2.491 . 0 0 "[ . 1 . ]" 2
129 1 22 GLY HA3 1 23 THR H 3.809 2.078 3.809 2.585 2.399 2.711 . 0 0 "[ . 1 . ]" 2
130 1 22 GLY HA2 1 23 THR H 3.588 . 3.588 3.552 3.515 3.584 . 0 0 "[ . 1 . ]" 2
131 1 21 SER HA 1 23 THR H 3.607 . 3.607 3.800 2.840 4.399 0.792 18 3 "[ . * 1 .- + ]" 2
132 1 21 SER HA 1 22 GLY H 2.523 . 2.523 2.193 2.086 2.613 0.090 1 0 "[ . 1 . ]" 2
133 1 21 SER QB 1 22 GLY H 3.786 2.065 3.786 3.777 2.992 4.047 0.261 7 0 "[ . 1 . ]" 2
134 1 22 GLY H 1 24 THR HA 4.189 2.285 4.189 4.216 3.680 5.709 1.520 15 3 "[* . 1 + - ]" 2
135 1 20 ALA HA 1 21 SER H 2.585 . 2.585 2.349 2.174 2.537 . 0 0 "[ . 1 . ]" 2
136 1 19 CYS QB 1 20 ALA H . 2.512 3.699 3.252 2.549 3.540 . 0 0 "[ . 1 . ]" 2
137 1 19 CYS HA 1 20 ALA H 2.837 . 2.837 2.405 2.276 2.573 . 0 0 "[ . 1 . ]" 2
138 1 18 VAL HA 1 19 CYS H 2.529 . 2.529 2.471 2.195 2.854 0.325 12 0 "[ . 1 . ]" 2
139 1 18 VAL HB 1 19 CYS H 6.000 2.800 6.000 4.464 4.272 4.530 . 0 0 "[ . 1 . ]" 2
140 1 18 VAL MG2 1 19 CYS H 4.354 2.375 4.854 4.367 4.190 4.458 . 0 0 "[ . 1 . ]" 2
141 1 13 TYR HB3 1 13 TYR QD 3.059 . 3.559 2.430 2.358 2.568 . 0 0 "[ . 1 . ]" 2
142 1 13 TYR HB2 1 13 TYR QD 3.070 . 3.570 2.521 2.388 2.751 . 0 0 "[ . 1 . ]" 2
143 1 13 TYR HA 1 13 TYR QD 3.811 2.078 4.311 2.635 2.422 2.976 . 0 0 "[ . 1 . ]" 2
144 1 12 GLY HA3 1 13 TYR H 3.974 2.167 3.974 3.254 2.818 3.589 . 0 0 "[ . 1 . ]" 2
145 1 12 GLY HA2 1 13 TYR H 3.989 2.176 3.989 3.343 2.900 3.623 . 0 0 "[ . 1 . ]" 2
146 1 11 ILE HA 1 13 TYR H 4.479 2.443 4.479 3.940 3.627 4.693 0.214 16 0 "[ . 1 . ]" 2
147 1 11 ILE HA 1 12 GLY H 2.513 . 2.513 2.122 2.069 2.195 . 0 0 "[ . 1 . ]" 2
148 1 11 ILE MG 1 12 GLY H 3.438 . 3.938 3.032 2.625 3.401 . 0 0 "[ . 1 . ]" 2
149 1 11 ILE HG12 1 12 GLY H 6.000 2.800 6.000 4.338 4.080 4.997 . 0 0 "[ . 1 . ]" 2
150 1 13 TYR QE 1 17 THR MG 4.000 2.182 5.000 2.419 2.065 3.142 0.117 8 0 "[ . 1 . ]" 2
151 1 13 TYR QD 1 17 THR MG 6.000 2.800 6.500 3.821 3.053 4.510 . 0 0 "[ . 1 . ]" 2
152 1 11 ILE H 1 31 TYR HA 2.672 . 2.672 2.721 2.176 3.587 0.915 13 1 "[ . 1 + . ]" 2
153 1 13 TYR HB2 1 13 TYR QE 4.092 2.232 4.592 4.454 4.377 4.524 . 0 0 "[ . 1 . ]" 2
154 1 7 GLN HA 1 9 GLY H 5.011 2.733 5.011 4.067 3.663 4.670 . 0 0 "[ . 1 . ]" 2
155 1 7 GLN HA 1 8 CYS H 2.564 . 2.564 2.217 2.136 2.342 . 0 0 "[ . 1 . ]" 2
156 1 7 GLN QE 1 7 GLN HG3 . . 2.934 2.562 2.360 3.098 0.164 12 0 "[ . 1 . ]" 2
157 1 7 GLN HG3 1 8 CYS H 3.206 . 3.206 3.324 2.755 3.788 0.582 1 3 "[+- . * 1 . ]" 2
158 1 7 GLN QE 1 7 GLN HG2 3.392 . 3.392 2.548 2.221 2.702 . 0 0 "[ . 1 . ]" 2
159 1 7 GLN HG2 1 8 CYS H 6.000 . 6.000 3.509 2.743 4.148 . 0 0 "[ . 1 . ]" 2
160 1 7 GLN HB3 1 8 CYS H 6.000 . 6.000 4.382 4.070 4.601 . 0 0 "[ . 1 . ]" 2
161 1 7 GLN HB2 1 8 CYS H 6.000 . 6.000 4.363 4.167 4.565 . 0 0 "[ . 1 . ]" 2
162 1 8 CYS H 1 33 SER QB 6.000 . 6.000 4.158 3.734 4.973 . 0 0 "[ . 1 . ]" 2
163 1 9 GLY H 1 33 SER QB 4.263 2.325 4.263 4.430 2.677 5.079 0.816 7 8 "[ .*+*** * .-* ]" 2
164 1 7 GLN QE 1 13 TYR HB2 5.080 2.771 5.080 2.417 2.081 2.756 0.690 10 3 "[ - + * . ]" 2
165 1 8 CYS HA 1 9 GLY H 4.529 2.470 4.529 2.864 2.371 3.588 0.099 17 0 "[ . 1 . ]" 2
166 1 8 CYS H 1 34 GLN HA 3.417 . 3.417 2.778 2.360 3.416 . 0 0 "[ . 1 . ]" 2
167 1 6 GLY HA2 1 7 GLN H 2.924 . 2.924 2.252 2.182 2.328 . 0 0 "[ . 1 . ]" 2
168 1 6 GLY HA3 1 7 GLN H 3.365 . 3.365 3.171 2.885 3.401 0.036 1 0 "[ . 1 . ]" 2
169 1 5 TYR H 1 5 TYR HB3 5.161 2.815 5.161 4.090 3.977 4.195 . 0 0 "[ . 1 . ]" 2
170 1 5 TYR H 1 5 TYR HB2 3.766 2.054 3.766 3.771 3.621 3.855 0.089 13 0 "[ . 1 . ]" 2
171 1 5 TYR H 1 36 LEU MD2 6.000 . 6.000 3.574 2.608 4.620 . 0 0 "[ . 1 . ]" 2
172 1 5 TYR HA 1 6 GLY H 3.330 . 3.330 2.775 2.054 3.511 0.181 16 0 "[ . 1 . ]" 2
173 1 5 TYR HB3 1 6 GLY H 5.635 3.074 5.635 4.339 3.567 4.540 . 0 0 "[ . 1 . ]" 2
174 1 5 TYR HB2 1 6 GLY H 4.140 2.258 4.140 4.200 3.246 4.527 0.387 19 0 "[ . 1 . ]" 2
175 1 4 HIS HA 1 6 GLY H 4.907 2.677 4.907 4.057 3.288 5.454 0.547 13 1 "[ . 1 + . ]" 2
176 1 5 TYR HB2 1 5 TYR QD 3.081 . 3.581 2.355 2.331 2.378 . 0 0 "[ . 1 . ]" 2
177 1 5 TYR HA 1 5 TYR QD 3.644 . 4.144 2.441 2.211 2.864 . 0 0 "[ . 1 . ]" 2
178 1 5 TYR HB2 1 5 TYR QE 4.897 2.671 5.397 4.463 4.448 4.475 . 0 0 "[ . 1 . ]" 2
179 1 4 HIS HD2 1 36 LEU MD2 6.500 . 6.500 3.674 2.214 4.938 . 0 0 "[ . 1 . ]" 2
180 1 5 TYR QD 1 36 LEU MD2 6.500 . 7.000 2.588 2.185 3.439 . 0 0 "[ . 1 . ]" 2
181 1 5 TYR QE 1 36 LEU MD2 6.500 . 7.000 2.656 2.354 3.002 . 0 0 "[ . 1 . ]" 2
182 1 4 HIS HA 1 5 TYR H 2.629 . 2.629 2.178 2.082 2.289 . 0 0 "[ . 1 . ]" 2
183 1 2 GLN QG 1 3 SER H 5.880 3.207 5.880 3.685 2.446 4.971 0.761 2 1 "[ + . 1 . ]" 2
184 1 2 GLN HA 1 3 SER H 2.453 . 2.453 2.359 2.189 2.567 0.114 12 0 "[ . 1 . ]" 2
185 1 1 THR MG 1 2 GLN H 6.500 . 6.500 3.221 2.152 3.901 . 0 0 "[ . 1 . ]" 2
186 1 1 THR HA 1 2 GLN H 2.973 . 2.973 2.405 2.248 2.603 . 0 0 "[ . 1 . ]" 2
187 1 1 THR HB 1 2 GLN H 3.455 . 3.455 3.064 2.225 4.098 0.643 1 4 "[+ **. 1 - ]" 2
188 1 31 TYR HA 1 31 TYR QD 3.508 . 4.008 2.883 2.360 3.348 . 0 0 "[ . 1 . ]" 2
189 1 11 ILE MD 1 31 TYR QD 6.950 3.791 6.950 3.569 2.216 4.534 1.575 11 5 "[ - *1+* . * ]" 2
190 1 11 ILE MG 1 31 TYR QD 6.500 . 6.500 2.726 2.288 3.400 . 0 0 "[ . 1 . ]" 2
191 1 11 ILE HB 1 31 TYR QD 4.423 2.413 4.923 2.654 2.306 3.454 0.107 9 0 "[ . 1 . ]" 2
192 1 11 ILE MD 1 31 TYR QE 5.216 2.845 5.716 3.628 2.744 4.788 0.101 16 0 "[ . 1 . ]" 2
193 1 11 ILE MG 1 31 TYR QE 6.500 . 7.000 2.794 2.297 3.545 . 0 0 "[ . 1 . ]" 2
194 1 11 ILE HB 1 31 TYR QE 4.247 2.317 4.747 3.979 3.076 4.841 0.094 10 0 "[ . 1 . ]" 2
195 1 23 THR MG 1 36 LEU H 6.500 . 7.000 5.323 4.880 5.668 . 0 0 "[ . 1 . ]" 2
196 1 23 THR HB 1 36 LEU H 3.288 . 3.288 4.250 3.774 4.536 1.248 8 18 "[***-* *+***********]" 2
197 1 23 THR HA 1 36 LEU H 6.500 . 6.500 5.308 4.949 5.857 . 0 0 "[ . 1 . ]" 2
198 1 7 GLN QE 1 13 TYR HB3 3.525 3.194 3.525 3.353 2.897 3.790 0.297 16 0 "[ . 1 . ]" 2
199 1 2 GLN QE 1 2 GLN QG 3.720 2.874 3.720 2.287 2.158 2.651 0.716 11 14 "[** -*** **+* ** **]" 2
200 1 28 LEU QB 1 29 ASN QD 6.500 . 6.500 2.954 1.978 4.226 . 0 0 "[ . 1 . ]" 2
201 1 28 LEU HG 1 29 ASN QD 4.084 2.228 4.084 3.877 2.502 4.775 0.691 7 2 "[ . + 1 . - ]" 2
202 1 34 GLN QE 1 34 GLN QG 3.125 2.518 3.125 2.218 2.164 2.307 0.354 3 0 "[ . 1 . ]" 2
203 1 8 CYS HA 1 13 TYR QE 3.728 2.033 4.028 3.240 2.379 4.160 0.132 4 0 "[ . 1 . ]" 2
204 1 13 TYR QE 1 15 GLY QA 4.718 2.574 4.918 2.928 2.222 3.465 0.352 2 0 "[ . 1 . ]" 2
205 1 7 GLN HB3 1 13 TYR QE 4.055 2.212 4.555 3.164 2.663 4.350 . 0 0 "[ . 1 . ]" 2
206 1 4 HIS HD2 1 5 TYR H 3.863 2.107 3.863 3.035 2.207 4.113 0.250 19 0 "[ . 1 . ]" 2
207 1 4 HIS HD2 1 36 LEU HA 3.095 . 3.095 2.616 2.175 3.503 0.408 8 0 "[ . 1 . ]" 2
208 1 4 HIS HA 1 4 HIS HD2 3.312 . 3.312 2.434 2.227 3.225 . 0 0 "[ . 1 . ]" 2
209 1 4 HIS HD2 1 5 TYR HA 6.500 . 6.500 4.879 3.775 5.888 . 0 0 "[ . 1 . ]" 2
210 1 4 HIS HD2 1 23 THR MG 4.491 2.450 4.991 2.845 2.081 3.955 0.369 11 0 "[ . 1 . ]" 2
211 1 4 HIS HA 1 5 TYR QD 3.069 . 3.569 4.770 4.544 5.101 1.532 2 19 [*+***************-*] 2
212 1 16 PRO HA 1 18 VAL H 4.396 2.398 4.396 4.260 3.758 4.799 0.403 9 0 "[ . 1 . ]" 2
213 1 16 PRO HB2 1 17 THR H 6.958 3.796 6.958 4.245 3.299 4.552 0.497 13 0 "[ . 1 . ]" 2
214 1 16 PRO HG3 1 17 THR H 6.500 . 6.500 5.608 5.047 5.905 . 0 0 "[ . 1 . ]" 2
215 1 16 PRO HB3 1 17 THR H 6.500 . 6.500 4.528 3.973 4.766 . 0 0 "[ . 1 . ]" 2
216 1 16 PRO HB3 1 18 VAL H 5.486 2.992 5.486 5.169 3.881 5.680 0.194 5 0 "[ . 1 . ]" 2
217 1 16 PRO HB2 1 18 VAL H 5.171 2.821 5.171 4.011 3.108 5.831 0.660 17 1 "[ . 1 . + ]" 2
218 1 30 PRO HB2 1 31 TYR QD 6.500 . 6.500 4.177 3.408 4.888 . 0 0 "[ . 1 . ]" 2
219 1 30 PRO HB2 1 31 TYR QE 6.500 . 6.500 4.396 3.597 4.897 . 0 0 "[ . 1 . ]" 2
220 1 30 PRO HB3 1 31 TYR QD 5.728 3.124 5.728 5.353 4.963 5.659 . 0 0 "[ . 1 . ]" 2
221 1 30 PRO QD 1 31 TYR QD 5.454 2.975 5.854 3.740 3.135 4.783 . 0 0 "[ . 1 . ]" 2
222 1 30 PRO QD 1 31 TYR QE 6.982 3.809 6.982 4.123 3.424 4.959 0.385 14 0 "[ . 1 . ]" 2
223 1 31 TYR HB3 1 31 TYR QD 2.996 . 3.496 2.513 2.334 2.797 . 0 0 "[ . 1 . ]" 2
224 1 31 TYR HB2 1 31 TYR QD 3.194 . 3.694 2.413 2.286 2.543 . 0 0 "[ . 1 . ]" 2
225 1 28 LEU QD 1 34 GLN H 4.122 2.248 4.622 3.562 2.633 4.303 . 0 0 "[ . 1 . ]" 2
226 1 27 VAL HA 1 34 GLN H 4.682 2.554 4.682 3.685 3.330 4.000 . 0 0 "[ . 1 . ]" 2
227 1 3 SER H 1 20 ALA MB 6.500 . 6.500 4.536 3.595 5.278 . 0 0 "[ . 1 . ]" 2
228 1 17 THR H 1 18 VAL MG1 6.500 . 6.500 6.242 5.422 6.702 0.202 11 0 "[ . 1 . ]" 2
229 1 17 THR H 1 18 VAL H 3.286 . 3.286 3.573 2.928 3.874 0.588 9 3 "[- *. +1 . ]" 2
230 1 31 TYR H 1 32 ALA H 3.053 . 3.053 2.354 1.922 2.664 . 0 0 "[ . 1 . ]" 2
231 1 8 CYS H 1 9 GLY H 2.746 . 2.746 2.874 2.129 3.474 0.728 4 3 "[ +. * 1 - . ]" 2
232 1 12 GLY H 1 13 TYR H 3.611 . 3.611 2.897 2.324 3.466 . 0 0 "[ . 1 . ]" 2
233 1 22 GLY H 1 23 THR H 3.190 . 3.190 2.702 2.216 3.539 0.349 15 0 "[ . 1 . ]" 2
234 1 5 TYR H 1 6 GLY H 4.137 2.257 4.137 2.884 2.510 3.334 . 0 0 "[ . 1 . ]" 2
235 1 24 THR H 1 36 LEU H 3.332 . 3.332 3.387 2.965 3.805 0.473 3 0 "[ . 1 . ]" 2
236 1 28 LEU H 1 29 ASN H 3.938 2.148 3.938 2.468 2.060 3.626 0.088 3 0 "[ . 1 . ]" 2
237 1 28 LEU H 1 34 GLN H 5.545 3.025 5.545 3.761 3.212 4.294 . 0 0 "[ . 1 . ]" 2
238 1 10 GLY H 1 11 ILE H 6.500 . 6.500 3.665 2.042 4.709 . 0 0 "[ . 1 . ]" 2
239 1 6 GLY H 1 7 GLN H 6.500 . 6.500 4.521 3.847 4.710 . 0 0 "[ . 1 . ]" 2
240 1 24 THR H 1 26 GLN QE 6.500 . 6.500 4.946 3.783 6.373 . 0 0 "[ . 1 . ]" 2
241 1 7 GLN QE 1 32 ALA HA 3.497 . 3.497 3.734 3.309 4.251 0.754 10 3 "[ * + . - ]" 2
242 1 7 GLN QE 1 10 GLY QA 3.849 2.100 3.849 3.958 2.936 5.009 1.160 13 2 "[ - . 1 + . ]" 2
243 1 5 TYR HA 1 34 GLN QE 4.280 2.335 4.280 2.511 1.995 3.087 0.340 7 0 "[ . 1 . ]" 2
244 1 5 TYR HB2 1 34 GLN QE 6.500 . 6.500 4.115 3.534 4.716 . 0 0 "[ . 1 . ]" 2
245 1 2 GLN QE 1 7 GLN H 5.567 3.037 5.567 4.071 2.402 5.752 0.635 9 1 "[ . +1 . ]" 2
246 1 7 GLN H 1 8 CYS H 5.807 3.168 5.807 4.583 4.375 4.694 . 0 0 "[ . 1 . ]" 2
247 1 5 TYR H 1 35 CYS QB 4.794 2.615 4.794 3.180 2.568 3.596 0.047 12 0 "[ . 1 . ]" 2
248 1 6 GLY H 1 35 CYS QB 3.675 2.004 3.675 2.226 1.920 3.017 0.084 17 0 "[ . 1 . ]" 2
249 1 26 GLN QG 1 27 VAL H 6.500 . 6.500 2.939 2.262 3.975 . 0 0 "[ . 1 . ]" 2
250 1 3 SER HA 1 20 ALA H 5.134 2.800 5.134 3.099 2.098 4.224 0.702 1 2 "[+ . 1 -. ]" 2
251 1 1 THR MG 1 20 ALA H 4.643 2.533 5.143 4.179 2.841 5.385 0.242 19 0 "[ . 1 . ]" 2
252 1 25 CYS HA 1 36 LEU H 4.078 2.224 4.078 3.950 3.588 4.300 0.222 6 0 "[ . 1 . ]" 2
253 1 26 GLN QE 1 36 LEU QB 6.500 . 6.500 3.388 2.229 5.309 . 0 0 "[ . 1 . ]" 2
254 1 4 HIS QB 1 23 THR MG 4.055 2.212 4.555 2.973 2.249 4.107 . 0 0 "[ . 1 . ]" 2
255 1 4 HIS HA 1 23 THR MG 5.264 2.871 5.664 2.800 2.202 3.296 0.669 3 1 "[ + . 1 . ]" 2
256 1 3 SER HA 1 20 ALA MB 3.291 . 3.791 2.621 2.139 3.142 . 0 0 "[ . 1 . ]" 2
257 1 4 HIS QB 1 23 THR HB 3.957 2.158 3.957 4.876 4.106 5.484 1.527 15 17 "[* *****-******+* **]" 2
258 1 26 GLN QG 1 36 LEU QB 4.209 2.296 4.209 4.255 2.314 5.572 1.363 6 9 "[ **.+**** * -]" 2
259 1 26 GLN QG 1 36 LEU HG 5.832 3.181 5.832 4.969 3.176 6.348 0.516 7 1 "[ . + 1 . ]" 2
260 1 8 CYS HB2 1 25 CYS QB 6.500 . 6.500 2.953 2.255 4.370 . 0 0 "[ . 1 . ]" 2
261 1 11 ILE MD 1 30 PRO HB3 6.500 . 6.500 3.989 2.390 6.782 0.282 10 0 "[ . 1 . ]" 2
262 1 27 VAL HA 1 33 SER HA 2.638 . 2.638 2.166 2.051 2.338 . 0 0 "[ . 1 . ]" 2
263 1 15 GLY H 1 15 GLY QA 2.785 . 2.785 2.365 2.178 2.555 . 0 0 "[ . 1 . ]" 2
264 1 28 LEU HA 1 28 LEU HG 3.028 . 3.028 3.506 3.148 3.910 0.882 10 10 "[*** . **+*- * * ]" 2
265 1 7 GLN HA 1 34 GLN HA 6.500 . 6.500 2.954 2.439 3.179 . 0 0 "[ . 1 . ]" 2
266 1 25 CYS HA 1 35 CYS HA 4.103 2.238 4.103 2.811 2.343 3.109 . 0 0 "[ . 1 . ]" 2
267 1 8 CYS HA 1 8 CYS HB3 2.943 . 2.943 2.315 2.213 2.409 . 0 0 "[ . 1 . ]" 2
268 1 36 LEU HA 1 36 LEU MD2 2.991 . 3.491 2.173 2.073 2.358 . 0 0 "[ . 1 . ]" 2
269 1 7 GLN HG3 1 33 SER H 4.755 2.594 4.755 4.398 3.258 5.318 0.563 3 1 "[ + . 1 . ]" 2
270 1 17 THR HA 1 18 VAL H 4.085 2.228 4.085 2.640 2.456 3.095 . 0 0 "[ . 1 . ]" 2
271 1 8 CYS HA 1 32 ALA HA 2.593 . 2.593 5.522 4.774 6.343 3.750 12 19 [***********+****-**] 2
272 1 6 GLY H 1 6 GLY HA2 3.132 . 3.132 2.921 2.701 3.026 . 0 0 "[ . 1 . ]" 2
273 1 26 GLN HB2 1 36 LEU H 6.500 . 6.500 5.123 3.476 6.823 0.323 18 0 "[ . 1 . ]" 2
274 1 5 TYR H 1 36 LEU HG 6.500 . 6.500 5.336 4.677 5.924 . 0 0 "[ . 1 . ]" 2
275 1 24 THR H 1 35 CYS QB 4.201 2.623 4.201 4.071 3.501 5.092 0.891 16 4 "[ * * - .+ ]" 2
276 1 11 ILE H 1 31 TYR HB3 6.500 . 6.500 4.603 3.981 5.733 . 0 0 "[ . 1 . ]" 2
277 1 27 VAL HA 1 29 ASN H 7.341 4.004 7.341 4.252 3.562 5.764 0.442 4 0 "[ . 1 . ]" 2
278 1 2 GLN H 1 19 CYS HA 6.500 . 6.500 2.766 2.035 3.185 . 0 0 "[ . 1 . ]" 2
279 1 34 GLN QB 1 36 LEU QB 6.500 . 6.500 4.811 4.173 5.675 . 0 0 "[ . 1 . ]" 2
280 1 34 GLN QG 1 36 LEU HG 4.450 2.427 4.450 3.882 2.545 5.496 1.046 3 2 "[ + . 1 - . ]" 2
281 1 28 LEU QD 1 34 GLN QG 6.500 . 6.500 2.951 2.088 4.197 . 0 0 "[ . 1 . ]" 2
282 1 2 GLN QG 1 6 GLY H 5.831 3.181 5.831 4.587 3.464 6.454 0.623 13 1 "[ . 1 + . ]" 2
283 1 25 CYS H 1 35 CYS HA 4.967 2.709 4.967 3.095 2.335 3.979 0.374 4 0 "[ . 1 . ]" 2
284 1 9 GLY QA 1 10 GLY H 2.781 . 2.781 2.287 2.135 3.364 0.583 15 1 "[ . 1 + ]" 2
285 1 27 VAL QG 1 29 ASN H 6.500 . 6.500 4.577 3.029 5.966 . 0 0 "[ . 1 . ]" 2
286 1 19 CYS QB 1 35 CYS QB . 2.411 3.136 3.318 2.655 4.034 0.898 19 5 "[- *. *1 *. +]" 2
287 1 23 THR HB 1 35 CYS QB 3.294 . 3.294 3.151 2.397 4.728 1.434 5 4 "[ + - * .* ]" 2
288 1 29 ASN QB 1 30 PRO QD 2.833 2.007 2.833 2.143 1.995 2.608 0.012 5 0 "[ . 1 . ]" 2
289 1 16 PRO HA 1 16 PRO HD2 6.000 2.800 6.000 4.058 3.834 4.131 . 0 0 "[ . 1 . ]" 2
290 1 13 TYR HA 1 14 SER H 2.775 . 2.775 2.514 2.141 3.645 0.870 18 1 "[ . 1 . + ]" 2
291 1 11 ILE H 1 32 ALA HA 6.500 . 6.500 5.812 5.233 6.437 . 0 0 "[ . 1 . ]" 2
292 1 30 PRO HA 1 32 ALA H 5.915 3.226 5.915 4.536 3.884 5.188 . 0 0 "[ . 1 . ]" 2
293 1 11 ILE H 1 31 TYR QD 6.500 . 6.500 4.567 4.072 5.371 . 0 0 "[ . 1 . ]" 2
294 1 31 TYR QD 1 32 ALA H 6.500 . 6.500 3.973 3.374 4.501 . 0 0 "[ . 1 . ]" 2
295 1 33 SER H 1 34 GLN QB 6.500 . 6.500 4.608 4.112 4.952 . 0 0 "[ . 1 . ]" 2
296 1 13 TYR QE 1 17 THR HA 6.500 . 6.500 4.004 2.937 5.756 . 0 0 "[ . 1 . ]" 2
297 1 13 TYR QE 1 13 TYR HH 3.310 . 3.310 2.294 2.214 2.619 . 0 0 "[ . 1 . ]" 2
298 1 13 TYR HH 1 15 GLY QA 3.764 2.053 3.764 4.208 3.602 4.993 1.229 15 8 "[* -. * * * +* *]" 2
299 1 18 VAL H 1 19 CYS H 6.500 . 6.500 3.761 3.318 4.450 . 0 0 "[ . 1 . ]" 2
300 1 8 CYS H 1 35 CYS H 6.500 . 6.500 4.170 3.582 4.713 . 0 0 "[ . 1 . ]" 2
301 1 2 GLN H 1 20 ALA H 4.370 2.384 4.370 4.364 3.676 5.163 0.793 1 2 "[+ . 1 - . ]" 2
302 1 11 ILE H 1 12 GLY H 5.839 3.185 5.839 4.473 4.230 4.661 . 0 0 "[ . 1 . ]" 2
303 1 26 GLN H 1 27 VAL H 5.752 3.138 5.752 4.574 4.508 4.692 . 0 0 "[ . 1 . ]" 2
304 1 2 GLN H 1 3 SER H 6.500 . 6.500 4.311 3.654 4.624 . 0 0 "[ . 1 . ]" 2
305 1 9 GLY H 1 10 GLY H 6.500 . 6.500 4.267 2.560 4.619 . 0 0 "[ . 1 . ]" 2
306 1 8 CYS HB3 1 25 CYS QB 4.791 2.613 4.791 3.410 2.685 4.622 . 0 0 "[ . 1 . ]" 2
307 1 1 THR HA 1 18 VAL MG1 6.500 . 6.500 2.973 2.100 5.854 . 0 0 "[ . 1 . ]" 2
308 1 4 HIS H 1 23 THR MG 6.500 . 6.500 3.416 2.337 4.531 . 0 0 "[ . 1 . ]" 2
309 1 8 CYS HA 1 8 CYS HB2 3.047 . 3.047 2.943 2.491 3.034 . 0 0 "[ . 1 . ]" 2
310 1 33 SER HA 1 34 GLN QB 3.289 . 3.289 3.607 3.058 4.014 0.725 2 4 "[ + * - 1* . ]" 2
311 1 34 GLN QB 1 36 LEU HG 2.923 . 2.923 3.106 2.474 4.022 1.099 1 5 "[+ * . 1 * * - ]" 2
312 1 28 LEU QD 1 34 GLN QB 4.263 2.325 4.763 2.167 1.860 2.740 0.465 10 0 "[ . 1 . ]" 2
313 1 2 GLN HB2 1 3 SER H 6.500 . 6.500 4.008 2.361 4.654 . 0 0 "[ . 1 . ]" 2
314 1 2 GLN HB3 1 3 SER H 6.500 . 6.500 3.966 2.281 4.580 . 0 0 "[ . 1 . ]" 2
315 1 4 HIS HD2 1 35 CYS QB 7.119 3.883 7.119 4.639 3.472 5.891 0.411 8 0 "[ . 1 . ]" 2
316 1 2 GLN H 1 2 GLN HB3 3.308 . 3.308 2.802 2.258 3.740 0.432 17 0 "[ . 1 . ]" 2
317 1 2 GLN H 1 2 GLN HB2 2.820 . 2.820 2.806 2.202 3.686 0.866 18 3 "[ .* 1 - . + ]" 2
318 1 2 GLN H 1 2 GLN QG . 2.066 3.788 3.411 2.167 4.265 0.477 8 0 "[ . 1 . ]" 2
319 1 3 SER H 1 3 SER HA 2.753 . 2.753 2.949 2.781 3.023 0.270 18 0 "[ . 1 . ]" 2
320 1 3 SER H 1 3 SER HB3 2.886 . 2.886 2.843 2.390 3.648 0.762 13 5 "[*- . *1 +*. ]" 2
321 1 3 SER HA 1 3 SER HB3 2.955 . 2.955 2.884 2.369 3.061 0.106 7 0 "[ . 1 . ]" 2
322 1 3 SER HA 1 3 SER HB2 2.734 . 2.734 2.612 2.370 3.045 0.311 13 0 "[ . 1 . ]" 2
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