NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452736 |
2wbr   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2wbr
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 359
_Distance_constraint_stats_list.Viol_count 1385
_Distance_constraint_stats_list.Viol_total 1519.949
_Distance_constraint_stats_list.Viol_max 0.672
_Distance_constraint_stats_list.Viol_rms 0.0293
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0074
_Distance_constraint_stats_list.Viol_average_violations_only 0.0457
_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 3 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 ALA 0.084 0.024 17 0 "[ . 1 . 2 ]"
1 5 TRP 0.084 0.024 17 0 "[ . 1 . 2 ]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 TRP 0.402 0.034 2 0 "[ . 1 . 2 ]"
1 10 LEU 0.623 0.047 21 0 "[ . 1 . 2 ]"
1 11 LEU 0.070 0.015 20 0 "[ . 1 . 2 ]"
1 12 LEU 1.414 0.072 20 0 "[ . 1 . 2 ]"
1 13 LYS 2.517 0.095 19 0 "[ . 1 . 2 ]"
1 14 ASN 0.408 0.022 20 0 "[ . 1 . 2 ]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 THR 0.941 0.054 16 0 "[ . 1 . 2 ]"
1 17 ALA 0.879 0.054 19 0 "[ . 1 . 2 ]"
1 18 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 ILE 0.941 0.054 16 0 "[ . 1 . 2 ]"
1 20 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 GLY 7.316 0.307 3 0 "[ . 1 . 2 ]"
1 22 PRO 1.445 0.076 1 0 "[ . 1 . 2 ]"
1 23 THR 0.302 0.020 6 0 "[ . 1 . 2 ]"
1 24 LEU 1.687 0.068 3 0 "[ . 1 . 2 ]"
1 25 ARG 3.875 0.076 1 0 "[ . 1 . 2 ]"
1 26 THR 0.083 0.027 4 0 "[ . 1 . 2 ]"
1 28 CYS 2.184 0.057 14 0 "[ . 1 . 2 ]"
1 29 MET 1.357 0.052 24 0 "[ . 1 . 2 ]"
1 30 GLN 1.040 0.040 11 0 "[ . 1 . 2 ]"
1 31 HIS 0.983 0.037 14 0 "[ . 1 . 2 ]"
1 32 GLY 3.837 0.672 21 5 "[ * 1 - . * 2+ * ]"
1 34 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 VAL 0.011 0.004 4 0 "[ . 1 . 2 ]"
1 36 SER 0.540 0.059 19 0 "[ . 1 . 2 ]"
1 37 PHE 1.038 0.201 19 0 "[ . 1 . 2 ]"
1 38 HIS 0.847 0.074 19 0 "[ . 1 . 2 ]"
1 39 PRO 0.002 0.002 24 0 "[ . 1 . 2 ]"
1 40 TYR 2.588 0.113 5 0 "[ . 1 . 2 ]"
1 41 LEU 0.905 0.054 19 0 "[ . 1 . 2 ]"
1 43 GLN 0.602 0.037 21 0 "[ . 1 . 2 ]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 ILE 2.533 0.113 5 0 "[ . 1 . 2 ]"
1 46 ALA 0.993 0.095 19 0 "[ . 1 . 2 ]"
1 47 LEU 1.206 0.056 15 0 "[ . 1 . 2 ]"
1 48 CYS 1.984 0.201 19 0 "[ . 1 . 2 ]"
1 49 LYS 0.691 0.059 19 0 "[ . 1 . 2 ]"
1 50 TYR 3.862 0.672 21 5 "[ * 1 - . * 2+ * ]"
1 51 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 THR 0.010 0.010 21 0 "[ . 1 . 2 ]"
1 53 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 54 GLU 0.851 0.062 18 0 "[ . 1 . 2 ]"
1 55 GLU 0.002 0.002 9 0 "[ . 1 . 2 ]"
1 56 ALA 1.432 0.081 20 0 "[ . 1 . 2 ]"
1 57 ASN 3.126 0.062 2 0 "[ . 1 . 2 ]"
1 58 LYS 2.841 0.089 22 0 "[ . 1 . 2 ]"
1 59 ALA 2.226 0.081 20 0 "[ . 1 . 2 ]"
1 60 GLN 3.270 0.073 15 0 "[ . 1 . 2 ]"
1 61 MET 2.409 0.089 22 0 "[ . 1 . 2 ]"
1 62 ALA 0.781 0.040 2 0 "[ . 1 . 2 ]"
1 63 LEU 1.351 0.073 15 0 "[ . 1 . 2 ]"
1 64 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 65 ASN 1.505 0.089 9 0 "[ . 1 . 2 ]"
1 66 CYS 6.077 0.139 22 0 "[ . 1 . 2 ]"
1 67 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 68 LEU 4.008 0.113 12 0 "[ . 1 . 2 ]"
1 69 ALA 2.046 0.101 7 0 "[ . 1 . 2 ]"
1 70 ASN 0.283 0.016 16 0 "[ . 1 . 2 ]"
1 71 THR 2.646 0.113 12 0 "[ . 1 . 2 ]"
1 72 THR 0.289 0.022 20 0 "[ . 1 . 2 ]"
1 73 ILE 4.562 0.139 22 0 "[ . 1 . 2 ]"
1 74 PHE 3.124 0.076 6 0 "[ . 1 . 2 ]"
1 75 ALA 0.099 0.018 6 0 "[ . 1 . 2 ]"
1 76 GLU 1.590 0.072 20 0 "[ . 1 . 2 ]"
1 77 SER 0.552 0.039 6 0 "[ . 1 . 2 ]"
1 78 PRO 0.552 0.039 6 0 "[ . 1 . 2 ]"
1 79 SER 4.165 0.212 24 0 "[ . 1 . 2 ]"
1 80 GLU 0.028 0.008 21 0 "[ . 1 . 2 ]"
1 81 ASN 1.047 0.046 24 0 "[ . 1 . 2 ]"
1 82 GLU 4.496 0.212 24 0 "[ . 1 . 2 ]"
1 83 VAL 1.214 0.045 13 0 "[ . 1 . 2 ]"
1 84 GLN 2.298 0.047 18 0 "[ . 1 . 2 ]"
1 85 SER 2.478 0.052 21 0 "[ . 1 . 2 ]"
1 86 ILE 2.573 0.056 8 0 "[ . 1 . 2 ]"
1 87 MET 1.345 0.056 8 0 "[ . 1 . 2 ]"
1 88 GLN 0.874 0.030 24 0 "[ . 1 . 2 ]"
1 89 HIS 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 3 MET H 1 4 ALA H 3.200 3.200 8.200 4.543 4.507 4.616 . 0 0 "[ . 1 . 2 ]" 1
2 1 3 MET HA 1 4 ALA H 0.000 . 2.700 2.270 2.205 2.317 . 0 0 "[ . 1 . 2 ]" 1
3 1 4 ALA H 1 5 TRP H 3.200 3.200 8.200 4.585 4.543 4.670 . 0 0 "[ . 1 . 2 ]" 1
4 1 4 ALA HA 1 5 TRP H 0.000 . 2.700 2.277 2.235 2.326 . 0 0 "[ . 1 . 2 ]" 1
5 1 4 ALA HA 1 5 TRP HE3 0.000 . 5.000 3.526 2.415 5.024 0.024 17 0 "[ . 1 . 2 ]" 1
6 1 5 TRP H 1 6 GLY H 3.200 3.200 8.200 4.524 4.479 4.568 . 0 0 "[ . 1 . 2 ]" 1
7 1 6 GLY H 1 7 SER H 3.200 3.200 8.200 4.559 4.477 4.624 . 0 0 "[ . 1 . 2 ]" 1
8 1 7 SER H 1 8 SER H 3.200 3.200 8.200 4.508 4.477 4.567 . 0 0 "[ . 1 . 2 ]" 1
9 1 7 SER HA 1 8 SER H 0.000 . 2.700 2.308 2.285 2.335 . 0 0 "[ . 1 . 2 ]" 1
10 1 8 SER H 1 9 TRP H 3.200 3.200 8.200 4.490 4.446 4.544 . 0 0 "[ . 1 . 2 ]" 1
11 1 8 SER HA 1 9 TRP H 0.000 . 2.700 2.200 2.190 2.210 . 0 0 "[ . 1 . 2 ]" 1
12 1 8 SER HA 1 56 ALA MB 0.000 . 3.500 2.968 2.943 3.045 . 0 0 "[ . 1 . 2 ]" 1
13 1 8 SER HB2 1 50 TYR H 0.000 . 5.000 3.408 3.041 4.878 . 0 0 "[ . 1 . 2 ]" 1
14 1 9 TRP H 1 10 LEU H 3.200 3.200 8.200 4.376 4.357 4.441 . 0 0 "[ . 1 . 2 ]" 1
15 1 9 TRP H 1 56 ALA MB 0.000 . 4.800 3.357 3.063 3.545 . 0 0 "[ . 1 . 2 ]" 1
16 1 9 TRP HA 1 10 LEU H 0.000 . 2.700 2.231 2.218 2.255 . 0 0 "[ . 1 . 2 ]" 1
17 1 9 TRP HA 1 49 LYS HA 0.000 . 2.700 2.676 2.590 2.734 0.034 2 0 "[ . 1 . 2 ]" 1
18 1 9 TRP HA 1 50 TYR H 0.000 . 3.500 3.304 2.794 3.529 0.029 18 0 "[ . 1 . 2 ]" 1
19 1 9 TRP HE1 1 49 LYS QD 0.000 . 5.700 4.390 3.228 4.716 . 0 0 "[ . 1 . 2 ]" 1
20 1 9 TRP HE1 1 49 LYS QE 0.000 . 4.700 3.154 2.691 3.626 . 0 0 "[ . 1 . 2 ]" 1
21 1 9 TRP HE1 1 80 GLU HA 0.000 . 5.000 4.886 4.626 5.008 0.008 21 0 "[ . 1 . 2 ]" 1
22 1 9 TRP HE1 1 80 GLU QG 0.000 . 5.700 4.153 3.513 5.082 . 0 0 "[ . 1 . 2 ]" 1
23 1 9 TRP HE1 1 83 VAL MG1 0.000 . 5.800 3.771 3.404 4.279 . 0 0 "[ . 1 . 2 ]" 1
24 1 9 TRP HE1 1 83 VAL MG2 4.000 4.000 9.000 4.344 3.991 4.670 0.009 24 0 "[ . 1 . 2 ]" 1
25 1 9 TRP HE3 1 10 LEU H 0.000 . 4.000 3.516 3.301 3.706 . 0 0 "[ . 1 . 2 ]" 1
26 1 9 TRP HE3 1 47 LEU MD1 0.000 . 3.500 2.239 1.998 2.481 . 0 0 "[ . 1 . 2 ]" 1
27 1 9 TRP HE3 1 48 CYS H 0.000 . 4.000 3.988 3.718 4.013 0.013 8 0 "[ . 1 . 2 ]" 1
28 1 9 TRP HZ3 1 47 LEU MD1 0.000 . 4.000 3.341 3.335 3.350 . 0 0 "[ . 1 . 2 ]" 1
29 1 9 TRP HZ3 1 48 CYS H 0.000 . 5.000 4.678 4.301 4.768 . 0 0 "[ . 1 . 2 ]" 1
30 1 9 TRP HZ3 1 48 CYS HA 0.000 . 5.000 4.503 3.968 4.729 . 0 0 "[ . 1 . 2 ]" 1
31 1 10 LEU H 1 48 CYS H 0.000 . 3.500 3.526 3.511 3.547 0.047 21 0 "[ . 1 . 2 ]" 1
32 1 10 LEU H 1 49 LYS HA 0.000 . 4.000 3.434 3.308 3.537 . 0 0 "[ . 1 . 2 ]" 1
33 1 10 LEU H 1 78 PRO QD 0.000 . 5.700 4.945 4.840 5.090 . 0 0 "[ . 1 . 2 ]" 1
34 1 10 LEU HA 1 11 LEU H 0.000 . 2.700 2.215 2.204 2.232 . 0 0 "[ . 1 . 2 ]" 1
35 1 10 LEU HA 1 77 SER HA 3.200 3.200 4.000 3.385 3.209 3.566 . 0 0 "[ . 1 . 2 ]" 1
36 1 10 LEU HA 1 78 PRO QD 0.000 . 3.900 3.409 3.240 3.489 . 0 0 "[ . 1 . 2 ]" 1
37 1 10 LEU MD1 1 56 ALA HA 0.000 . 4.000 1.896 1.840 1.966 . 0 0 "[ . 1 . 2 ]" 1
38 1 10 LEU MD1 1 59 ALA H 0.000 . 4.800 3.387 3.287 3.816 . 0 0 "[ . 1 . 2 ]" 1
39 1 10 LEU MD2 1 60 GLN HA 0.000 . 4.000 3.283 3.009 3.345 . 0 0 "[ . 1 . 2 ]" 1
40 1 11 LEU H 1 76 GLU H 0.000 . 3.500 3.489 3.446 3.507 0.007 7 0 "[ . 1 . 2 ]" 1
41 1 11 LEU H 1 77 SER HA 0.000 . 3.500 3.324 3.221 3.454 . 0 0 "[ . 1 . 2 ]" 1
42 1 11 LEU H 1 78 PRO QD 0.000 . 3.900 2.666 2.566 2.771 . 0 0 "[ . 1 . 2 ]" 1
43 1 11 LEU HA 1 12 LEU H 0.000 . 2.700 2.200 2.192 2.210 . 0 0 "[ . 1 . 2 ]" 1
44 1 11 LEU HA 1 47 LEU HA 0.000 . 2.700 2.431 2.293 2.541 . 0 0 "[ . 1 . 2 ]" 1
45 1 11 LEU HA 1 48 CYS H 0.000 . 3.500 3.437 3.340 3.515 0.015 20 0 "[ . 1 . 2 ]" 1
46 1 11 LEU MD1 1 46 ALA H 0.000 . 4.000 3.129 2.551 3.337 . 0 0 "[ . 1 . 2 ]" 1
47 1 11 LEU MD1 1 47 LEU HA 0.000 . 4.000 2.015 1.946 2.210 . 0 0 "[ . 1 . 2 ]" 1
48 1 11 LEU MD1 1 48 CYS H 0.000 . 5.800 3.795 3.653 3.908 . 0 0 "[ . 1 . 2 ]" 1
49 1 11 LEU HG 1 46 ALA H 0.000 . 4.000 3.842 3.540 4.010 0.010 20 0 "[ . 1 . 2 ]" 1
50 1 12 LEU H 1 13 LYS H 3.200 3.200 8.200 4.580 4.549 4.612 . 0 0 "[ . 1 . 2 ]" 1
51 1 12 LEU H 1 46 ALA H 0.000 . 3.500 3.347 3.252 3.429 . 0 0 "[ . 1 . 2 ]" 1
52 1 12 LEU H 1 46 ALA MB 0.000 . 4.800 3.476 3.294 3.584 . 0 0 "[ . 1 . 2 ]" 1
53 1 12 LEU H 1 47 LEU HA 0.000 . 3.500 3.522 3.485 3.536 0.036 15 0 "[ . 1 . 2 ]" 1
54 1 12 LEU HA 1 13 LYS H 0.000 . 2.700 2.289 2.258 2.320 . 0 0 "[ . 1 . 2 ]" 1
55 1 12 LEU HA 1 73 ILE MG 0.000 . 5.800 4.298 4.083 4.475 . 0 0 "[ . 1 . 2 ]" 1
56 1 12 LEU HA 1 74 PHE H 0.000 . 5.000 4.928 4.794 5.007 0.007 15 0 "[ . 1 . 2 ]" 1
57 1 12 LEU HA 1 75 ALA HA 0.000 . 2.700 2.411 2.266 2.554 . 0 0 "[ . 1 . 2 ]" 1
58 1 12 LEU HA 1 76 GLU H 0.000 . 3.500 3.535 3.509 3.572 0.072 20 0 "[ . 1 . 2 ]" 1
59 1 12 LEU HB3 1 74 PHE H 0.000 . 5.000 4.889 4.671 5.005 0.005 13 0 "[ . 1 . 2 ]" 1
60 1 12 LEU MD2 1 75 ALA HA 0.000 . 4.000 2.395 2.204 2.604 . 0 0 "[ . 1 . 2 ]" 1
61 1 13 LYS H 1 14 ASN H 3.200 3.200 8.200 4.461 4.450 4.472 . 0 0 "[ . 1 . 2 ]" 1
62 1 13 LYS H 1 73 ILE MG 0.000 . 5.800 3.746 3.567 3.860 . 0 0 "[ . 1 . 2 ]" 1
63 1 13 LYS H 1 74 PHE H 0.000 . 3.500 3.178 3.048 3.295 . 0 0 "[ . 1 . 2 ]" 1
64 1 13 LYS H 1 74 PHE HB2 0.000 . 4.000 3.529 3.424 3.636 . 0 0 "[ . 1 . 2 ]" 1
65 1 13 LYS H 1 74 PHE HB3 0.000 . 5.000 4.474 4.339 4.568 . 0 0 "[ . 1 . 2 ]" 1
66 1 13 LYS H 1 75 ALA HA 0.000 . 3.500 3.459 3.346 3.518 0.018 6 0 "[ . 1 . 2 ]" 1
67 1 13 LYS HA 1 14 ASN H 0.000 . 2.700 2.460 2.438 2.478 . 0 0 "[ . 1 . 2 ]" 1
68 1 13 LYS HA 1 15 LEU H 0.000 . 4.000 3.614 3.549 3.676 . 0 0 "[ . 1 . 2 ]" 1
69 1 13 LYS HA 1 15 LEU MD1 0.000 . 4.000 3.417 3.395 3.437 . 0 0 "[ . 1 . 2 ]" 1
70 1 13 LYS HA 1 45 ILE HA 0.000 . 2.700 2.343 2.280 2.414 . 0 0 "[ . 1 . 2 ]" 1
71 1 13 LYS HA 1 45 ILE MG 0.000 . 4.000 2.913 2.770 3.099 . 0 0 "[ . 1 . 2 ]" 1
72 1 13 LYS HA 1 46 ALA H 0.000 . 3.500 3.541 3.508 3.595 0.095 19 0 "[ . 1 . 2 ]" 1
73 1 13 LYS HB2 1 45 ILE MG 0.000 . 5.800 4.580 4.410 4.833 . 0 0 "[ . 1 . 2 ]" 1
74 1 13 LYS HB2 1 74 PHE H 0.000 . 5.000 4.218 3.995 4.455 . 0 0 "[ . 1 . 2 ]" 1
75 1 13 LYS HB2 1 74 PHE HB3 0.000 . 4.000 3.762 3.622 4.009 0.009 6 0 "[ . 1 . 2 ]" 1
76 1 13 LYS HB3 1 45 ILE MG 0.000 . 4.800 3.431 3.211 3.664 . 0 0 "[ . 1 . 2 ]" 1
77 1 13 LYS HB3 1 74 PHE HB3 0.000 . 5.000 5.060 5.047 5.070 0.070 23 0 "[ . 1 . 2 ]" 1
78 1 14 ASN H 1 14 ASN HA 0.000 . 2.700 2.355 2.354 2.356 . 0 0 "[ . 1 . 2 ]" 1
79 1 14 ASN H 1 14 ASN HB2 3.200 3.200 8.200 3.196 3.181 3.204 0.019 23 0 "[ . 1 . 2 ]" 1
80 1 14 ASN H 1 14 ASN HB3 3.200 3.200 8.200 3.773 3.745 3.797 . 0 0 "[ . 1 . 2 ]" 1
81 1 14 ASN H 1 15 LEU H 0.000 . 3.200 2.535 2.516 2.556 . 0 0 "[ . 1 . 2 ]" 1
82 1 14 ASN H 1 45 ILE HA 0.000 . 5.000 3.883 3.854 3.914 . 0 0 "[ . 1 . 2 ]" 1
83 1 14 ASN H 1 45 ILE MG 0.000 . 4.800 3.331 3.143 3.499 . 0 0 "[ . 1 . 2 ]" 1
84 1 14 ASN HA 1 15 LEU H 2.700 2.700 7.700 2.772 2.764 2.781 . 0 0 "[ . 1 . 2 ]" 1
85 1 14 ASN HB2 1 74 PHE H 0.000 . 4.000 3.715 3.603 3.865 . 0 0 "[ . 1 . 2 ]" 1
86 1 14 ASN HB2 1 74 PHE HD2 0.000 . 3.200 2.260 2.065 2.349 . 0 0 "[ . 1 . 2 ]" 1
87 1 14 ASN HB3 1 74 PHE H 0.000 . 4.000 2.842 2.768 2.923 . 0 0 "[ . 1 . 2 ]" 1
88 1 14 ASN HB3 1 74 PHE HD2 0.000 . 4.000 2.149 2.071 2.351 . 0 0 "[ . 1 . 2 ]" 1
89 1 14 ASN HD21 1 72 THR H 0.000 . 3.200 3.098 3.027 3.203 0.003 15 0 "[ . 1 . 2 ]" 1
90 1 14 ASN HD22 1 72 THR H 0.000 . 3.200 3.212 3.194 3.222 0.022 20 0 "[ . 1 . 2 ]" 1
91 1 15 LEU H 1 15 LEU HA 2.700 2.700 7.700 2.980 2.978 2.982 . 0 0 "[ . 1 . 2 ]" 1
92 1 15 LEU H 1 16 THR H 3.200 3.200 8.200 4.563 4.550 4.570 . 0 0 "[ . 1 . 2 ]" 1
93 1 15 LEU H 1 44 GLY HA2 0.000 . 5.000 2.958 2.921 3.012 . 0 0 "[ . 1 . 2 ]" 1
94 1 15 LEU H 1 44 GLY HA3 0.000 . 4.000 3.108 3.050 3.159 . 0 0 "[ . 1 . 2 ]" 1
95 1 15 LEU HA 1 16 THR H 0.000 . 2.700 2.274 2.262 2.283 . 0 0 "[ . 1 . 2 ]" 1
96 1 15 LEU HA 1 19 ILE MD 0.000 . 4.000 3.343 3.332 3.355 . 0 0 "[ . 1 . 2 ]" 1
97 1 15 LEU HA 1 19 ILE HG13 0.000 . 4.000 3.332 3.176 3.404 . 0 0 "[ . 1 . 2 ]" 1
98 1 15 LEU QB 1 19 ILE MG 0.000 . 4.200 3.014 2.953 3.095 . 0 0 "[ . 1 . 2 ]" 1
99 1 15 LEU QB 1 44 GLY HA2 0.000 . 3.500 3.159 3.146 3.180 . 0 0 "[ . 1 . 2 ]" 1
100 1 15 LEU QB 1 44 GLY HA3 0.000 . 3.500 1.978 1.962 2.007 . 0 0 "[ . 1 . 2 ]" 1
101 1 15 LEU QB 1 45 ILE H 0.000 . 4.800 3.684 3.618 3.732 . 0 0 "[ . 1 . 2 ]" 1
102 1 15 LEU MD1 1 19 ILE MD 0.000 . 5.500 3.890 3.875 3.897 . 0 0 "[ . 1 . 2 ]" 1
103 1 15 LEU MD1 1 19 ILE MG 0.000 . 4.700 3.265 3.231 3.280 . 0 0 "[ . 1 . 2 ]" 1
104 1 15 LEU MD1 1 44 GLY HA2 0.000 . 4.800 4.683 4.627 4.760 . 0 0 "[ . 1 . 2 ]" 1
105 1 15 LEU MD1 1 44 GLY HA3 0.000 . 5.800 3.662 3.614 3.723 . 0 0 "[ . 1 . 2 ]" 1
106 1 15 LEU MD1 1 45 ILE H 0.000 . 4.800 3.745 3.659 3.819 . 0 0 "[ . 1 . 2 ]" 1
107 1 15 LEU MD1 1 45 ILE HA 0.000 . 3.500 2.804 2.682 2.898 . 0 0 "[ . 1 . 2 ]" 1
108 1 15 LEU MD1 1 46 ALA H 0.000 . 3.500 2.951 2.935 2.968 . 0 0 "[ . 1 . 2 ]" 1
109 1 15 LEU MD2 1 19 ILE MD 0.000 . 4.200 2.450 2.259 2.566 . 0 0 "[ . 1 . 2 ]" 1
110 1 15 LEU MD2 1 19 ILE MG 0.000 . 4.700 3.197 2.919 3.263 . 0 0 "[ . 1 . 2 ]" 1
111 1 16 THR H 1 17 ALA H 3.200 3.200 8.200 4.673 4.671 4.675 . 0 0 "[ . 1 . 2 ]" 1
112 1 16 THR H 1 19 ILE H 3.200 3.200 8.200 4.672 4.599 4.713 . 0 0 "[ . 1 . 2 ]" 1
113 1 16 THR H 1 19 ILE MD 0.000 . 4.000 2.767 2.640 2.904 . 0 0 "[ . 1 . 2 ]" 1
114 1 16 THR H 1 19 ILE HG12 0.000 . 2.700 2.739 2.724 2.754 0.054 16 0 "[ . 1 . 2 ]" 1
115 1 16 THR H 1 19 ILE HG13 0.000 . 2.700 2.612 2.547 2.694 . 0 0 "[ . 1 . 2 ]" 1
116 1 16 THR HA 1 17 ALA H 0.000 . 2.700 2.309 2.301 2.315 . 0 0 "[ . 1 . 2 ]" 1
117 1 16 THR HA 1 18 GLN H 0.000 . 5.000 3.886 3.854 3.929 . 0 0 "[ . 1 . 2 ]" 1
118 1 16 THR HB 1 18 GLN H 0.000 . 3.200 2.587 2.527 2.661 . 0 0 "[ . 1 . 2 ]" 1
119 1 16 THR HG1 1 18 GLN H 0.000 . 4.000 2.787 2.275 3.866 . 0 0 "[ . 1 . 2 ]" 1
120 1 16 THR MG 1 71 THR HG1 0.000 . 4.800 3.056 2.246 4.001 . 0 0 "[ . 1 . 2 ]" 1
121 1 17 ALA H 1 17 ALA HA 2.700 2.700 7.700 2.847 2.845 2.848 . 0 0 "[ . 1 . 2 ]" 1
122 1 17 ALA H 1 18 GLN H 0.000 . 3.200 2.751 2.746 2.754 . 0 0 "[ . 1 . 2 ]" 1
123 1 17 ALA HA 1 18 GLN H 2.700 2.700 7.700 3.488 3.486 3.491 . 0 0 "[ . 1 . 2 ]" 1
124 1 17 ALA HA 1 19 ILE H 0.000 . 4.000 3.548 3.526 3.570 . 0 0 "[ . 1 . 2 ]" 1
125 1 17 ALA HA 1 41 LEU HB2 0.000 . 5.000 3.427 3.410 3.458 . 0 0 "[ . 1 . 2 ]" 1
126 1 17 ALA HA 1 41 LEU HB3 0.000 . 5.000 5.037 5.028 5.054 0.054 19 0 "[ . 1 . 2 ]" 1
127 1 18 GLN H 1 19 ILE H 0.000 . 3.200 2.815 2.802 2.825 . 0 0 "[ . 1 . 2 ]" 1
128 1 18 GLN HA 1 19 ILE H 2.700 2.700 7.700 3.236 3.225 3.250 . 0 0 "[ . 1 . 2 ]" 1
129 1 19 ILE H 1 19 ILE HA 2.700 2.700 7.700 2.927 2.925 2.929 . 0 0 "[ . 1 . 2 ]" 1
130 1 19 ILE H 1 20 ASP H 3.200 3.200 8.200 4.453 4.446 4.456 . 0 0 "[ . 1 . 2 ]" 1
131 1 19 ILE HA 1 20 ASP H 0.000 . 2.700 2.355 2.324 2.386 . 0 0 "[ . 1 . 2 ]" 1
132 1 19 ILE MD 1 24 LEU HB2 0.000 . 4.800 4.082 4.071 4.098 . 0 0 "[ . 1 . 2 ]" 1
133 1 19 ILE MG 1 24 LEU H 0.000 . 5.800 4.796 4.730 4.852 . 0 0 "[ . 1 . 2 ]" 1
134 1 19 ILE MG 1 41 LEU H 0.000 . 5.800 4.485 4.357 4.662 . 0 0 "[ . 1 . 2 ]" 1
135 1 20 ASP H 1 21 GLY H 3.200 3.200 8.200 4.532 4.478 4.555 . 0 0 "[ . 1 . 2 ]" 1
136 1 20 ASP H 1 23 THR HB 4.000 4.000 9.000 7.262 7.108 7.427 . 0 0 "[ . 1 . 2 ]" 1
137 1 20 ASP H 1 24 LEU H 3.500 3.500 8.500 7.153 7.077 7.356 . 0 0 "[ . 1 . 2 ]" 1
138 1 20 ASP HA 1 21 GLY H 0.000 . 2.700 2.287 2.277 2.294 . 0 0 "[ . 1 . 2 ]" 1
139 1 20 ASP HA 1 23 THR H 3.200 3.200 8.200 6.727 6.612 6.853 . 0 0 "[ . 1 . 2 ]" 1
140 1 21 GLY H 1 21 GLY HA3 0.000 . 2.700 3.005 3.002 3.007 0.307 3 0 "[ . 1 . 2 ]" 1
141 1 21 GLY H 1 22 PRO HD3 0.000 . 3.200 2.843 2.805 2.877 . 0 0 "[ . 1 . 2 ]" 1
142 1 21 GLY H 1 41 LEU MD2 0.000 . 4.800 4.035 4.022 4.057 . 0 0 "[ . 1 . 2 ]" 1
143 1 21 GLY HA2 1 24 LEU H 0.000 . 5.000 3.461 3.360 3.576 . 0 0 "[ . 1 . 2 ]" 1
144 1 22 PRO HA 1 23 THR H 3.200 3.200 8.200 3.588 3.578 3.594 . 0 0 "[ . 1 . 2 ]" 1
145 1 22 PRO HA 1 25 ARG HB3 0.000 . 2.700 2.760 2.741 2.776 0.076 1 0 "[ . 1 . 2 ]" 1
146 1 23 THR H 1 24 LEU H 0.000 . 2.700 2.713 2.707 2.720 0.020 6 0 "[ . 1 . 2 ]" 1
147 1 23 THR HA 1 24 LEU H 3.200 3.200 8.200 3.565 3.561 3.573 . 0 0 "[ . 1 . 2 ]" 1
148 1 23 THR HB 1 24 LEU H 0.000 . 2.700 2.562 2.524 2.588 . 0 0 "[ . 1 . 2 ]" 1
149 1 24 LEU H 1 25 ARG H 0.000 . 2.700 2.758 2.749 2.768 0.068 3 0 "[ . 1 . 2 ]" 1
150 1 24 LEU HA 1 25 ARG H 3.200 3.200 8.200 3.587 3.584 3.592 . 0 0 "[ . 1 . 2 ]" 1
151 1 25 ARG HA 1 28 CYS H 0.000 . 3.500 3.544 3.530 3.557 0.057 14 0 "[ . 1 . 2 ]" 1
152 1 26 THR HA 1 29 MET H 0.000 . 3.500 3.433 3.269 3.527 0.027 4 0 "[ . 1 . 2 ]" 1
153 1 26 THR HA 1 29 MET QB 0.000 . 4.000 2.701 2.531 2.806 . 0 0 "[ . 1 . 2 ]" 1
154 1 28 CYS H 1 29 MET H 0.000 . 2.700 2.730 2.714 2.752 0.052 24 0 "[ . 1 . 2 ]" 1
155 1 28 CYS HA 1 31 HIS H 0.000 . 3.500 3.517 3.502 3.533 0.033 4 0 "[ . 1 . 2 ]" 1
156 1 29 MET H 1 30 GLN H 0.000 . 2.700 2.723 2.702 2.740 0.040 11 0 "[ . 1 . 2 ]" 1
157 1 29 MET HA 1 30 GLN H 3.200 3.200 8.200 3.558 3.550 3.564 . 0 0 "[ . 1 . 2 ]" 1
158 1 30 GLN H 1 31 HIS H 0.000 . 2.700 2.721 2.702 2.737 0.037 14 0 "[ . 1 . 2 ]" 1
159 1 30 GLN HA 1 31 HIS H 3.200 3.200 8.200 3.565 3.549 3.576 . 0 0 "[ . 1 . 2 ]" 1
160 1 31 HIS H 1 32 GLY H 0.000 . 2.700 2.700 2.682 2.713 0.013 17 0 "[ . 1 . 2 ]" 1
161 1 31 HIS HA 1 32 GLY H 3.200 3.200 8.200 3.571 3.566 3.575 . 0 0 "[ . 1 . 2 ]" 1
162 1 31 HIS HB3 1 59 ALA MB 0.000 . 4.800 2.985 2.113 3.998 . 0 0 "[ . 1 . 2 ]" 1
163 1 32 GLY QA 1 50 TYR QD 3.200 3.200 8.200 3.474 2.528 4.648 0.672 21 5 "[ * 1 - . * 2+ * ]" 1
164 1 34 LEU HA 1 35 VAL H 0.000 . 2.700 2.208 2.191 2.233 . 0 0 "[ . 1 . 2 ]" 1
165 1 34 LEU HA 1 36 SER H 0.000 . 5.000 4.181 3.815 4.756 . 0 0 "[ . 1 . 2 ]" 1
166 1 35 VAL H 1 36 SER H 0.000 . 2.700 2.555 2.367 2.682 . 0 0 "[ . 1 . 2 ]" 1
167 1 35 VAL HA 1 36 SER H 2.700 2.700 7.700 3.576 3.557 3.588 . 0 0 "[ . 1 . 2 ]" 1
168 1 35 VAL HB 1 49 LYS HB2 0.000 . 5.000 4.655 4.074 4.927 . 0 0 "[ . 1 . 2 ]" 1
169 1 35 VAL HB 1 49 LYS HB3 0.000 . 3.200 2.964 2.570 3.204 0.004 4 0 "[ . 1 . 2 ]" 1
170 1 35 VAL HB 1 51 THR MG 0.000 . 5.800 4.343 4.036 4.792 . 0 0 "[ . 1 . 2 ]" 1
171 1 35 VAL MG2 1 51 THR HA 0.000 . 4.800 3.235 2.462 4.008 . 0 0 "[ . 1 . 2 ]" 1
172 1 35 VAL MG2 1 51 THR HB 0.000 . 5.800 4.251 3.790 4.766 . 0 0 "[ . 1 . 2 ]" 1
173 1 36 SER H 1 37 PHE H 3.200 3.200 8.200 4.173 3.811 4.413 . 0 0 "[ . 1 . 2 ]" 1
174 1 36 SER H 1 49 LYS H 0.000 . 3.500 3.388 3.153 3.532 0.032 24 0 "[ . 1 . 2 ]" 1
175 1 36 SER H 1 49 LYS HB3 0.000 . 3.200 2.936 2.174 3.207 0.007 17 0 "[ . 1 . 2 ]" 1
176 1 36 SER HA 1 37 PHE H 0.000 . 2.700 2.242 2.217 2.283 . 0 0 "[ . 1 . 2 ]" 1
177 1 36 SER HB3 1 49 LYS HB2 0.000 . 4.000 3.667 3.237 3.957 . 0 0 "[ . 1 . 2 ]" 1
178 1 36 SER HB3 1 49 LYS HB3 0.000 . 3.200 3.198 3.040 3.259 0.059 19 0 "[ . 1 . 2 ]" 1
179 1 37 PHE H 1 38 HIS H 3.200 3.200 8.200 4.323 4.187 4.432 . 0 0 "[ . 1 . 2 ]" 1
180 1 37 PHE HA 1 38 HIS H 0.000 . 2.700 2.230 2.202 2.275 . 0 0 "[ . 1 . 2 ]" 1
181 1 37 PHE HA 1 48 CYS HA 0.000 . 2.700 2.273 2.072 2.540 . 0 0 "[ . 1 . 2 ]" 1
182 1 37 PHE HD1 1 48 CYS HB3 0.000 . 4.000 3.534 2.279 4.201 0.201 19 0 "[ . 1 . 2 ]" 1
183 1 37 PHE HD2 1 48 CYS HB2 0.000 . 5.000 4.080 2.355 5.080 0.080 19 0 "[ . 1 . 2 ]" 1
184 1 38 HIS H 1 47 LEU H 0.000 . 3.500 3.525 3.473 3.556 0.056 15 0 "[ . 1 . 2 ]" 1
185 1 38 HIS H 1 47 LEU HB3 0.000 . 4.000 3.744 3.269 3.955 . 0 0 "[ . 1 . 2 ]" 1
186 1 38 HIS H 1 48 CYS HA 0.000 . 3.500 3.469 3.411 3.574 0.074 19 0 "[ . 1 . 2 ]" 1
187 1 38 HIS HA 1 39 PRO HD2 0.000 . 3.500 2.436 2.322 2.552 . 0 0 "[ . 1 . 2 ]" 1
188 1 38 HIS HA 1 39 PRO HD3 0.000 . 3.500 2.277 2.177 2.382 . 0 0 "[ . 1 . 2 ]" 1
189 1 38 HIS HB2 1 47 LEU HB3 0.000 . 4.000 3.407 3.062 3.705 . 0 0 "[ . 1 . 2 ]" 1
190 1 39 PRO HA 1 40 TYR H 0.000 . 2.700 2.245 2.233 2.257 . 0 0 "[ . 1 . 2 ]" 1
191 1 39 PRO HA 1 46 ALA HA 0.000 . 2.700 2.211 2.021 2.291 . 0 0 "[ . 1 . 2 ]" 1
192 1 39 PRO HA 1 46 ALA MB 0.000 . 3.500 2.013 1.914 2.241 . 0 0 "[ . 1 . 2 ]" 1
193 1 39 PRO HA 1 47 LEU H 0.000 . 3.500 3.346 3.041 3.502 0.002 24 0 "[ . 1 . 2 ]" 1
194 1 40 TYR H 1 41 LEU H 3.200 3.200 8.200 4.397 4.381 4.406 . 0 0 "[ . 1 . 2 ]" 1
195 1 40 TYR H 1 45 ILE H 0.000 . 5.000 4.051 3.970 4.095 . 0 0 "[ . 1 . 2 ]" 1
196 1 40 TYR H 1 45 ILE MD 0.000 . 5.800 4.582 4.433 4.708 . 0 0 "[ . 1 . 2 ]" 1
197 1 40 TYR H 1 45 ILE HG13 0.000 . 4.000 3.509 3.385 3.617 . 0 0 "[ . 1 . 2 ]" 1
198 1 40 TYR H 1 46 ALA HA 0.000 . 3.500 2.438 2.330 2.516 . 0 0 "[ . 1 . 2 ]" 1
199 1 40 TYR H 1 46 ALA MB 0.000 . 4.000 2.982 2.803 3.149 . 0 0 "[ . 1 . 2 ]" 1
200 1 40 TYR HA 1 41 LEU H 0.000 . 2.700 2.229 2.216 2.245 . 0 0 "[ . 1 . 2 ]" 1
201 1 40 TYR HB2 1 43 GLN HB2 2.700 2.700 7.700 3.250 2.991 3.379 . 0 0 "[ . 1 . 2 ]" 1
202 1 40 TYR HB2 1 45 ILE H 0.000 . 4.000 3.192 3.077 3.322 . 0 0 "[ . 1 . 2 ]" 1
203 1 40 TYR HB2 1 45 ILE HG13 0.000 . 3.200 2.150 2.033 2.323 . 0 0 "[ . 1 . 2 ]" 1
204 1 40 TYR HB3 1 43 GLN HB2 0.000 . 2.700 2.698 2.513 2.726 0.026 2 0 "[ . 1 . 2 ]" 1
205 1 40 TYR HB3 1 45 ILE H 0.000 . 4.000 3.586 3.529 3.667 . 0 0 "[ . 1 . 2 ]" 1
206 1 40 TYR HB3 1 45 ILE HG13 0.000 . 3.200 3.295 3.281 3.313 0.113 5 0 "[ . 1 . 2 ]" 1
207 1 40 TYR HD1 1 46 ALA MB 0.000 . 5.800 4.831 4.716 4.848 . 0 0 "[ . 1 . 2 ]" 1
208 1 40 TYR HD1 1 86 ILE MG 0.000 . 5.800 4.519 3.844 4.836 . 0 0 "[ . 1 . 2 ]" 1
209 1 40 TYR HE1 1 86 ILE MG 0.000 . 5.300 4.162 3.492 4.419 . 0 0 "[ . 1 . 2 ]" 1
210 1 41 LEU HA 1 43 GLN H 0.000 . 5.000 4.935 4.799 5.010 0.010 24 0 "[ . 1 . 2 ]" 1
211 1 41 LEU HA 1 44 GLY H 0.000 . 4.000 3.577 3.445 3.668 . 0 0 "[ . 1 . 2 ]" 1
212 1 43 GLN H 1 44 GLY H 0.000 . 2.700 2.585 2.530 2.612 . 0 0 "[ . 1 . 2 ]" 1
213 1 43 GLN H 1 45 ILE H 4.000 4.000 9.000 4.019 3.963 4.063 0.037 21 0 "[ . 1 . 2 ]" 1
214 1 43 GLN HA 1 44 GLY H 3.200 3.200 8.200 3.490 3.488 3.492 . 0 0 "[ . 1 . 2 ]" 1
215 1 43 GLN HB2 1 45 ILE H 0.000 . 3.200 2.940 2.877 2.989 . 0 0 "[ . 1 . 2 ]" 1
216 1 43 GLN HB3 1 45 ILE H 0.000 . 4.000 3.849 3.805 3.901 . 0 0 "[ . 1 . 2 ]" 1
217 1 44 GLY H 1 45 ILE H 0.000 . 2.700 2.423 2.402 2.444 . 0 0 "[ . 1 . 2 ]" 1
218 1 45 ILE H 1 46 ALA H 3.200 3.200 8.200 4.447 4.430 4.466 . 0 0 "[ . 1 . 2 ]" 1
219 1 45 ILE HA 1 46 ALA H 0.000 . 2.700 2.300 2.287 2.329 . 0 0 "[ . 1 . 2 ]" 1
220 1 45 ILE MD 1 46 ALA H 0.000 . 5.800 4.306 4.234 4.389 . 0 0 "[ . 1 . 2 ]" 1
221 1 45 ILE MG 1 46 ALA H 0.000 . 4.800 3.910 3.885 3.927 . 0 0 "[ . 1 . 2 ]" 1
222 1 46 ALA H 1 47 LEU H 3.200 3.200 8.200 4.310 4.210 4.373 . 0 0 "[ . 1 . 2 ]" 1
223 1 46 ALA HA 1 47 LEU H 0.000 . 2.700 2.228 2.205 2.249 . 0 0 "[ . 1 . 2 ]" 1
224 1 47 LEU H 1 48 CYS H 3.200 3.200 8.200 4.474 4.441 4.494 . 0 0 "[ . 1 . 2 ]" 1
225 1 47 LEU HA 1 48 CYS H 0.000 . 2.700 2.234 2.220 2.245 . 0 0 "[ . 1 . 2 ]" 1
226 1 47 LEU MD1 1 48 CYS H 0.000 . 3.500 2.692 2.565 2.837 . 0 0 "[ . 1 . 2 ]" 1
227 1 47 LEU MD2 1 83 VAL HA 0.000 . 4.800 2.994 2.534 3.340 . 0 0 "[ . 1 . 2 ]" 1
228 1 47 LEU MD2 1 87 MET H 0.000 . 4.800 3.984 3.716 4.010 . 0 0 "[ . 1 . 2 ]" 1
229 1 48 CYS H 1 49 LYS H 3.200 3.200 8.200 4.395 4.333 4.441 . 0 0 "[ . 1 . 2 ]" 1
230 1 48 CYS HA 1 49 LYS H 0.000 . 2.700 2.261 2.211 2.311 . 0 0 "[ . 1 . 2 ]" 1
231 1 49 LYS H 1 50 TYR H 3.200 3.200 8.200 4.548 4.499 4.581 . 0 0 "[ . 1 . 2 ]" 1
232 1 49 LYS HA 1 50 TYR H 0.000 . 2.700 2.236 2.210 2.255 . 0 0 "[ . 1 . 2 ]" 1
233 1 50 TYR H 1 51 THR H 3.200 3.200 8.200 4.576 4.558 4.594 . 0 0 "[ . 1 . 2 ]" 1
234 1 50 TYR H 1 56 ALA MB 0.000 . 4.800 3.988 3.917 4.031 . 0 0 "[ . 1 . 2 ]" 1
235 1 52 THR HB 1 54 GLU H 0.000 . 3.200 3.071 3.011 3.210 0.010 21 0 "[ . 1 . 2 ]" 1
236 1 52 THR MG 1 54 GLU H 0.000 . 5.800 4.623 4.504 4.672 . 0 0 "[ . 1 . 2 ]" 1
237 1 53 ARG HA 1 54 GLU H 3.200 3.200 8.200 3.567 3.548 3.574 . 0 0 "[ . 1 . 2 ]" 1
238 1 54 GLU H 1 54 GLU HG2 3.200 3.200 8.200 3.881 3.867 3.883 . 0 0 "[ . 1 . 2 ]" 1
239 1 54 GLU H 1 54 GLU HG3 3.200 3.200 8.200 3.269 3.151 3.293 0.049 18 0 "[ . 1 . 2 ]" 1
240 1 54 GLU H 1 55 GLU H 0.000 . 2.700 2.679 2.656 2.702 0.002 9 0 "[ . 1 . 2 ]" 1
241 1 54 GLU HA 1 57 ASN H 0.000 . 3.500 3.533 3.515 3.562 0.062 18 0 "[ . 1 . 2 ]" 1
242 1 54 GLU HA 1 57 ASN HB2 0.000 . 3.200 3.022 2.924 3.115 . 0 0 "[ . 1 . 2 ]" 1
243 1 56 ALA HA 1 57 ASN H 3.200 3.200 8.200 3.587 3.583 3.594 . 0 0 "[ . 1 . 2 ]" 1
244 1 56 ALA HA 1 59 ALA H 0.000 . 3.500 3.560 3.539 3.581 0.081 20 0 "[ . 1 . 2 ]" 1
245 1 56 ALA HA 1 59 ALA MB 0.000 . 4.000 2.553 2.480 2.696 . 0 0 "[ . 1 . 2 ]" 1
246 1 57 ASN H 1 58 LYS H 0.000 . 2.700 2.750 2.742 2.762 0.062 2 0 "[ . 1 . 2 ]" 1
247 1 57 ASN HA 1 58 LYS H 3.200 3.200 8.200 3.567 3.564 3.569 . 0 0 "[ . 1 . 2 ]" 1
248 1 57 ASN HA 1 60 GLN H 0.000 . 3.500 3.548 3.530 3.558 0.058 18 0 "[ . 1 . 2 ]" 1
249 1 57 ASN HA 1 61 MET H 0.000 . 4.500 4.377 4.320 4.426 . 0 0 "[ . 1 . 2 ]" 1
250 1 58 LYS H 1 59 ALA H 0.000 . 2.700 2.718 2.714 2.723 0.023 2 0 "[ . 1 . 2 ]" 1
251 1 58 LYS HA 1 59 ALA H 3.200 3.200 8.200 3.565 3.562 3.570 . 0 0 "[ . 1 . 2 ]" 1
252 1 58 LYS HA 1 61 MET H 0.000 . 3.500 3.551 3.537 3.589 0.089 22 0 "[ . 1 . 2 ]" 1
253 1 59 ALA H 1 60 GLN H 0.000 . 2.700 2.715 2.701 2.722 0.022 18 0 "[ . 1 . 2 ]" 1
254 1 60 GLN H 1 61 MET H 0.000 . 2.700 2.717 2.711 2.732 0.032 22 0 "[ . 1 . 2 ]" 1
255 1 60 GLN HA 1 61 MET H 3.200 3.200 8.200 3.575 3.568 3.589 . 0 0 "[ . 1 . 2 ]" 1
256 1 60 GLN HA 1 63 LEU H 0.000 . 3.500 3.556 3.541 3.573 0.073 15 0 "[ . 1 . 2 ]" 1
257 1 60 GLN HE21 1 77 SER H 0.000 . 5.000 3.650 3.180 4.417 . 0 0 "[ . 1 . 2 ]" 1
258 1 60 GLN HE22 1 77 SER H 0.000 . 5.000 3.219 2.419 4.028 . 0 0 "[ . 1 . 2 ]" 1
259 1 61 MET H 1 62 ALA H 0.000 . 2.700 2.733 2.714 2.740 0.040 2 0 "[ . 1 . 2 ]" 1
260 1 61 MET H 1 63 LEU H 3.200 3.200 8.200 4.252 4.230 4.271 . 0 0 "[ . 1 . 2 ]" 1
261 1 61 MET HA 1 62 ALA H 3.200 3.200 8.200 3.562 3.559 3.565 . 0 0 "[ . 1 . 2 ]" 1
262 1 62 ALA H 1 63 LEU H 0.000 . 2.700 2.610 2.540 2.660 . 0 0 "[ . 1 . 2 ]" 1
263 1 62 ALA HA 1 63 LEU H 3.200 3.200 8.200 3.577 3.573 3.581 . 0 0 "[ . 1 . 2 ]" 1
264 1 63 LEU H 1 64 ASN H 0.000 . 2.700 2.568 2.515 2.661 . 0 0 "[ . 1 . 2 ]" 1
265 1 63 LEU H 1 75 ALA MB 0.000 . 4.800 3.803 3.611 4.002 . 0 0 "[ . 1 . 2 ]" 1
266 1 63 LEU HA 1 66 CYS QB 0.000 . 3.900 3.020 2.739 3.457 . 0 0 "[ . 1 . 2 ]" 1
267 1 64 ASN H 1 75 ALA MB 0.000 . 3.500 2.533 2.405 2.707 . 0 0 "[ . 1 . 2 ]" 1
268 1 64 ASN HA 1 65 ASN H 0.000 . 2.700 2.275 2.242 2.382 . 0 0 "[ . 1 . 2 ]" 1
269 1 64 ASN HA 1 74 PHE HA 0.000 . 3.200 2.670 2.188 3.087 . 0 0 "[ . 1 . 2 ]" 1
270 1 64 ASN HA 1 75 ALA H 0.000 . 3.500 1.995 1.989 1.999 . 0 0 "[ . 1 . 2 ]" 1
271 1 64 ASN HA 1 75 ALA MB 0.000 . 4.000 2.098 1.945 2.407 . 0 0 "[ . 1 . 2 ]" 1
272 1 64 ASN HB2 1 75 ALA MB 0.000 . 4.000 2.256 1.906 3.311 . 0 0 "[ . 1 . 2 ]" 1
273 1 64 ASN HB3 1 75 ALA MB 0.000 . 4.000 2.985 1.851 3.381 . 0 0 "[ . 1 . 2 ]" 1
274 1 65 ASN H 1 65 ASN HA 0.000 . 2.700 2.357 2.355 2.360 . 0 0 "[ . 1 . 2 ]" 1
275 1 65 ASN H 1 66 CYS H 0.000 . 2.700 2.763 2.754 2.789 0.089 9 0 "[ . 1 . 2 ]" 1
276 1 65 ASN H 1 74 PHE HA 0.000 . 3.500 2.300 2.189 2.496 . 0 0 "[ . 1 . 2 ]" 1
277 1 65 ASN H 1 75 ALA H 0.000 . 4.000 3.077 2.887 3.349 . 0 0 "[ . 1 . 2 ]" 1
278 1 65 ASN HA 1 66 CYS H 2.700 2.700 7.700 2.894 2.882 2.905 . 0 0 "[ . 1 . 2 ]" 1
279 1 66 CYS H 1 66 CYS HA 2.700 2.700 7.700 2.997 2.984 3.007 . 0 0 "[ . 1 . 2 ]" 1
280 1 66 CYS H 1 67 VAL H 3.200 3.200 8.200 4.507 4.452 4.580 . 0 0 "[ . 1 . 2 ]" 1
281 1 66 CYS H 1 73 ILE H 0.000 . 3.500 3.622 3.603 3.639 0.139 22 0 "[ . 1 . 2 ]" 1
282 1 66 CYS H 1 73 ILE HB 0.000 . 4.000 3.625 3.506 3.703 . 0 0 "[ . 1 . 2 ]" 1
283 1 66 CYS H 1 73 ILE MG 0.000 . 5.800 4.297 4.135 4.399 . 0 0 "[ . 1 . 2 ]" 1
284 1 66 CYS H 1 74 PHE HA 0.000 . 3.500 3.569 3.562 3.576 0.076 6 0 "[ . 1 . 2 ]" 1
285 1 66 CYS HA 1 67 VAL H 0.000 . 2.700 2.237 2.220 2.272 . 0 0 "[ . 1 . 2 ]" 1
286 1 66 CYS QB 1 73 ILE H 0.000 . 5.700 3.516 3.354 3.674 . 0 0 "[ . 1 . 2 ]" 1
287 1 67 VAL H 1 68 LEU H 3.200 3.200 8.200 4.445 4.424 4.470 . 0 0 "[ . 1 . 2 ]" 1
288 1 67 VAL HA 1 68 LEU H 0.000 . 2.700 2.184 2.180 2.188 . 0 0 "[ . 1 . 2 ]" 1
289 1 67 VAL HA 1 73 ILE H 0.000 . 3.500 3.319 3.240 3.390 . 0 0 "[ . 1 . 2 ]" 1
290 1 67 VAL MG1 1 71 THR H 0.000 . 4.800 4.024 4.017 4.037 . 0 0 "[ . 1 . 2 ]" 1
291 1 68 LEU H 1 69 ALA H 3.200 3.200 8.200 4.506 4.498 4.518 . 0 0 "[ . 1 . 2 ]" 1
292 1 68 LEU H 1 71 THR H 0.000 . 3.500 3.598 3.546 3.613 0.113 12 0 "[ . 1 . 2 ]" 1
293 1 68 LEU H 1 71 THR MG 0.000 . 4.800 2.974 2.822 3.104 . 0 0 "[ . 1 . 2 ]" 1
294 1 68 LEU H 1 72 THR HA 0.000 . 3.500 3.077 3.032 3.161 . 0 0 "[ . 1 . 2 ]" 1
295 1 68 LEU H 1 73 ILE H 0.000 . 4.000 4.069 4.017 4.088 0.088 22 0 "[ . 1 . 2 ]" 1
296 1 68 LEU HA 1 69 ALA H 0.000 . 2.700 2.494 2.487 2.503 . 0 0 "[ . 1 . 2 ]" 1
297 1 69 ALA H 1 69 ALA HA 0.000 . 2.700 2.785 2.782 2.801 0.101 7 0 "[ . 1 . 2 ]" 1
298 1 69 ALA HA 1 70 ASN H 0.000 . 3.200 2.205 2.202 2.209 . 0 0 "[ . 1 . 2 ]" 1
299 1 69 ALA HA 1 71 THR H 0.000 . 4.000 3.964 3.943 3.973 . 0 0 "[ . 1 . 2 ]" 1
300 1 70 ASN H 1 71 THR H 0.000 . 2.700 2.710 2.667 2.716 0.016 16 0 "[ . 1 . 2 ]" 1
301 1 70 ASN HA 1 71 THR H 3.200 3.200 8.200 3.265 3.217 3.271 . 0 0 "[ . 1 . 2 ]" 1
302 1 71 THR H 1 72 THR H 3.200 3.200 8.200 4.471 4.462 4.486 . 0 0 "[ . 1 . 2 ]" 1
303 1 71 THR HA 1 72 THR H 0.000 . 2.700 2.337 2.321 2.371 . 0 0 "[ . 1 . 2 ]" 1
304 1 71 THR HG1 1 72 THR H 0.000 . 3.200 2.850 2.156 3.194 . 0 0 "[ . 1 . 2 ]" 1
305 1 72 THR H 1 73 ILE H 3.200 3.200 8.200 4.451 4.440 4.485 . 0 0 "[ . 1 . 2 ]" 1
306 1 72 THR HA 1 73 ILE H 0.000 . 2.700 2.239 2.234 2.248 . 0 0 "[ . 1 . 2 ]" 1
307 1 73 ILE H 1 74 PHE H 3.200 3.200 8.200 4.433 4.404 4.453 . 0 0 "[ . 1 . 2 ]" 1
308 1 73 ILE HA 1 74 PHE H 0.000 . 2.700 2.205 2.199 2.213 . 0 0 "[ . 1 . 2 ]" 1
309 1 74 PHE H 1 75 ALA H 3.200 3.200 8.200 4.542 4.524 4.549 . 0 0 "[ . 1 . 2 ]" 1
310 1 74 PHE HA 1 75 ALA H 0.000 . 2.700 2.331 2.273 2.369 . 0 0 "[ . 1 . 2 ]" 1
311 1 75 ALA H 1 76 GLU H 3.200 3.200 8.200 4.384 4.309 4.473 . 0 0 "[ . 1 . 2 ]" 1
312 1 75 ALA HA 1 76 GLU H 0.000 . 2.700 2.212 2.201 2.223 . 0 0 "[ . 1 . 2 ]" 1
313 1 76 GLU H 1 76 GLU HB2 2.700 2.700 6.200 2.720 2.656 3.897 0.044 21 0 "[ . 1 . 2 ]" 1
314 1 76 GLU H 1 76 GLU HB3 2.700 2.700 6.200 3.795 3.300 3.830 . 0 0 "[ . 1 . 2 ]" 1
315 1 76 GLU H 1 77 SER H 3.200 3.200 8.200 4.473 4.444 4.483 . 0 0 "[ . 1 . 2 ]" 1
316 1 76 GLU HA 1 77 SER H 0.000 . 2.700 2.432 2.387 2.457 . 0 0 "[ . 1 . 2 ]" 1
317 1 76 GLU HG2 1 77 SER H 3.200 3.200 8.200 4.316 4.172 4.971 . 0 0 "[ . 1 . 2 ]" 1
318 1 76 GLU HG3 1 77 SER H 3.200 3.200 8.200 4.923 3.687 5.053 . 0 0 "[ . 1 . 2 ]" 1
319 1 77 SER H 1 78 PRO HD2 4.000 4.000 9.000 4.457 4.419 4.519 . 0 0 "[ . 1 . 2 ]" 1
320 1 77 SER H 1 78 PRO HD3 4.000 4.000 9.000 3.978 3.961 4.029 0.039 6 0 "[ . 1 . 2 ]" 1
321 1 78 PRO HA 1 79 SER H 0.000 . 2.700 2.339 2.300 2.369 . 0 0 "[ . 1 . 2 ]" 1
322 1 78 PRO HB2 1 83 VAL MG2 0.000 . 4.000 2.633 2.302 2.957 . 0 0 "[ . 1 . 2 ]" 1
323 1 78 PRO HG2 1 83 VAL MG2 0.000 . 4.000 2.507 2.319 2.659 . 0 0 "[ . 1 . 2 ]" 1
324 1 79 SER H 1 80 GLU H 3.200 3.200 8.200 4.687 4.681 4.691 . 0 0 "[ . 1 . 2 ]" 1
325 1 79 SER H 1 82 GLU H 0.000 . 4.000 3.597 3.394 3.705 . 0 0 "[ . 1 . 2 ]" 1
326 1 79 SER H 1 82 GLU QG 0.000 . 3.500 2.744 2.000 3.121 . 0 0 "[ . 1 . 2 ]" 1
327 1 79 SER H 1 83 VAL H 0.000 . 5.000 4.544 4.429 4.697 . 0 0 "[ . 1 . 2 ]" 1
328 1 79 SER H 1 83 VAL MG2 0.000 . 5.800 4.305 4.071 4.611 . 0 0 "[ . 1 . 2 ]" 1
329 1 79 SER HA 1 80 GLU H 0.000 . 2.700 2.366 2.322 2.443 . 0 0 "[ . 1 . 2 ]" 1
330 1 79 SER HA 1 82 GLU H 0.000 . 4.000 4.174 4.158 4.212 0.212 24 0 "[ . 1 . 2 ]" 1
331 1 80 GLU HA 1 83 VAL H 0.000 . 3.500 3.225 3.160 3.312 . 0 0 "[ . 1 . 2 ]" 1
332 1 80 GLU HA 1 83 VAL MG1 0.000 . 5.800 3.834 3.682 4.008 . 0 0 "[ . 1 . 2 ]" 1
333 1 80 GLU HA 1 83 VAL MG2 0.000 . 4.800 2.193 2.048 2.402 . 0 0 "[ . 1 . 2 ]" 1
334 1 81 ASN H 1 82 GLU H 0.000 . 2.700 2.713 2.686 2.728 0.028 24 0 "[ . 1 . 2 ]" 1
335 1 81 ASN HA 1 82 GLU H 3.200 3.200 8.200 3.585 3.582 3.591 . 0 0 "[ . 1 . 2 ]" 1
336 1 81 ASN HA 1 84 GLN H 0.000 . 3.500 3.530 3.518 3.546 0.046 24 0 "[ . 1 . 2 ]" 1
337 1 82 GLU H 1 83 VAL H 0.000 . 2.700 2.622 2.602 2.647 . 0 0 "[ . 1 . 2 ]" 1
338 1 82 GLU HA 1 83 VAL H 3.200 3.200 8.200 3.547 3.542 3.554 . 0 0 "[ . 1 . 2 ]" 1
339 1 82 GLU HA 1 85 SER H 0.000 . 3.500 3.391 3.296 3.469 . 0 0 "[ . 1 . 2 ]" 1
340 1 82 GLU HA 1 86 ILE H 0.000 . 4.500 4.386 4.345 4.435 . 0 0 "[ . 1 . 2 ]" 1
341 1 83 VAL H 1 84 GLN H 0.000 . 2.700 2.723 2.713 2.729 0.029 23 0 "[ . 1 . 2 ]" 1
342 1 83 VAL HA 1 84 GLN H 3.200 3.200 8.200 3.576 3.571 3.578 . 0 0 "[ . 1 . 2 ]" 1
343 1 83 VAL HA 1 86 ILE H 0.000 . 3.500 3.528 3.515 3.545 0.045 13 0 "[ . 1 . 2 ]" 1
344 1 83 VAL HA 1 87 MET H 0.000 . 4.500 4.381 4.356 4.435 . 0 0 "[ . 1 . 2 ]" 1
345 1 83 VAL MG1 1 87 MET H 0.000 . 5.800 4.140 4.022 4.231 . 0 0 "[ . 1 . 2 ]" 1
346 1 84 GLN H 1 85 SER H 0.000 . 2.700 2.738 2.725 2.747 0.047 18 0 "[ . 1 . 2 ]" 1
347 1 84 GLN HA 1 85 SER H 3.200 3.200 8.200 3.563 3.561 3.569 . 0 0 "[ . 1 . 2 ]" 1
348 1 84 GLN HA 1 87 MET H 0.000 . 3.500 3.491 3.449 3.530 0.030 18 0 "[ . 1 . 2 ]" 1
349 1 84 GLN HA 1 88 GLN H 0.000 . 4.500 4.325 4.188 4.386 . 0 0 "[ . 1 . 2 ]" 1
350 1 85 SER H 1 86 ILE H 0.000 . 2.700 2.744 2.717 2.752 0.052 21 0 "[ . 1 . 2 ]" 1
351 1 85 SER HA 1 86 ILE H 3.200 3.200 8.200 3.565 3.562 3.567 . 0 0 "[ . 1 . 2 ]" 1
352 1 85 SER HA 1 88 GLN H 0.000 . 3.500 3.522 3.515 3.530 0.030 24 0 "[ . 1 . 2 ]" 1
353 1 86 ILE H 1 87 MET H 0.000 . 2.700 2.736 2.726 2.756 0.056 8 0 "[ . 1 . 2 ]" 1
354 1 86 ILE HA 1 87 MET H 3.200 3.200 8.200 3.573 3.570 3.582 . 0 0 "[ . 1 . 2 ]" 1
355 1 86 ILE MG 1 88 GLN H 0.000 . 5.800 4.870 4.865 4.876 . 0 0 "[ . 1 . 2 ]" 1
356 1 87 MET H 1 88 GLN H 0.000 . 2.700 2.715 2.697 2.721 0.021 1 0 "[ . 1 . 2 ]" 1
357 1 87 MET HA 1 88 GLN H 3.200 3.200 8.200 3.538 3.536 3.540 . 0 0 "[ . 1 . 2 ]" 1
358 1 88 GLN H 1 89 HIS H 3.200 3.200 8.200 4.555 4.488 4.625 . 0 0 "[ . 1 . 2 ]" 1
359 1 88 GLN HA 1 89 HIS H 0.000 . 2.700 2.225 2.203 2.257 . 0 0 "[ . 1 . 2 ]" 1
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