NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377558 |
1gb4   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gb4
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 537
_Distance_constraint_stats_list.Viol_count 1024
_Distance_constraint_stats_list.Viol_total 4669.105
_Distance_constraint_stats_list.Viol_max 0.279
_Distance_constraint_stats_list.Viol_rms 0.0238
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0970
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 3 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 4 PHE 0.309 0.030 18 0 "[ . 1 . 2 . 3 . 4 . ]"
1 5 LYS 2.851 0.178 46 0 "[ . 1 . 2 . 3 . 4 . ]"
1 6 LEU 3.359 0.135 13 0 "[ . 1 . 2 . 3 . 4 . ]"
1 7 ILE 4.008 0.161 44 0 "[ . 1 . 2 . 3 . 4 . ]"
1 8 ILE 4.655 0.161 44 0 "[ . 1 . 2 . 3 . 4 . ]"
1 9 ASN 2.051 0.228 16 0 "[ . 1 . 2 . 3 . 4 . ]"
1 10 GLY 1.386 0.228 16 0 "[ . 1 . 2 . 3 . 4 . ]"
1 11 LYS 0.112 0.030 37 0 "[ . 1 . 2 . 3 . 4 . ]"
1 12 THR 3.918 0.206 32 0 "[ . 1 . 2 . 3 . 4 . ]"
1 13 LEU 4.473 0.206 32 0 "[ . 1 . 2 . 3 . 4 . ]"
1 14 LYS 4.102 0.248 23 0 "[ . 1 . 2 . 3 . 4 . ]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 16 GLU 2.684 0.135 13 0 "[ . 1 . 2 . 3 . 4 . ]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 19 ILE 3.160 0.178 46 0 "[ . 1 . 2 . 3 . 4 . ]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 21 ALA 0.874 0.241 44 0 "[ . 1 . 2 . 3 . 4 . ]"
1 22 VAL 6.557 0.264 26 0 "[ . 1 . 2 . 3 . 4 . ]"
1 23 ASP 0.013 0.013 26 0 "[ . 1 . 2 . 3 . 4 . ]"
1 24 ALA 0.013 0.013 26 0 "[ . 1 . 2 . 3 . 4 . ]"
1 25 ALA 5.656 0.130 4 0 "[ . 1 . 2 . 3 . 4 . ]"
1 26 GLU 1.725 0.082 24 0 "[ . 1 . 2 . 3 . 4 . ]"
1 27 ALA 1.573 0.074 20 0 "[ . 1 . 2 . 3 . 4 . ]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 29 LYS 1.725 0.082 24 0 "[ . 1 . 2 . 3 . 4 . ]"
1 30 ILE 2.901 0.074 20 0 "[ . 1 . 2 . 3 . 4 . ]"
1 31 PHE 0.675 0.101 13 0 "[ . 1 . 2 . 3 . 4 . ]"
1 32 LYS 8.835 0.203 17 0 "[ . 1 . 2 . 3 . 4 . ]"
1 33 GLN 1.327 0.062 31 0 "[ . 1 . 2 . 3 . 4 . ]"
1 34 TYR 0.065 0.065 17 0 "[ . 1 . 2 . 3 . 4 . ]"
1 35 ALA 1.718 0.112 47 0 "[ . 1 . 2 . 3 . 4 . ]"
1 36 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 37 ASP 7.901 0.183 47 0 "[ . 1 . 2 . 3 . 4 . ]"
1 38 ASN 21.378 0.261 28 0 "[ . 1 . 2 . 3 . 4 . ]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 40 ILE 0.602 0.191 45 0 "[ . 1 . 2 . 3 . 4 . ]"
1 41 ASP 0.174 0.090 22 0 "[ . 1 . 2 . 3 . 4 . ]"
1 42 GLY 3.505 0.162 41 0 "[ . 1 . 2 . 3 . 4 . ]"
1 43 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 44 TRP 11.490 0.279 43 0 "[ . 1 . 2 . 3 . 4 . ]"
1 45 THR 2.176 0.099 27 0 "[ . 1 . 2 . 3 . 4 . ]"
1 46 TYR 2.155 0.099 27 0 "[ . 1 . 2 . 3 . 4 . ]"
1 47 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 48 ASP 3.780 0.092 6 0 "[ . 1 . 2 . 3 . 4 . ]"
1 49 ALA 8.685 0.133 37 0 "[ . 1 . 2 . 3 . 4 . ]"
1 50 THR 4.864 0.143 33 0 "[ . 1 . 2 . 3 . 4 . ]"
1 51 LYS 5.110 0.133 37 0 "[ . 1 . 2 . 3 . 4 . ]"
1 52 THR 4.864 0.143 33 0 "[ . 1 . 2 . 3 . 4 . ]"
1 53 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 54 THR 10.888 0.279 43 0 "[ . 1 . 2 . 3 . 4 . ]"
1 55 VAL 0.595 0.057 2 0 "[ . 1 . 2 . 3 . 4 . ]"
1 56 THR 0.236 0.092 11 0 "[ . 1 . 2 . 3 . 4 . ]"
1 57 GLU 3.521 0.162 41 0 "[ . 1 . 2 . 3 . 4 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 THR H 1 2 THR HB 2.500 . 2.700 2.532 2.362 2.696 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
2 1 2 THR H 1 2 THR MG 4.000 . 5.000 3.816 3.716 3.896 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
3 1 2 THR HA 1 2 THR HB 3.000 . 3.300 3.036 3.033 3.039 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
4 1 2 THR HA 1 2 THR MG 2.500 . 2.700 2.252 2.187 2.358 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
5 1 2 THR MG 1 3 THR HA 4.000 . 5.500 4.293 3.671 4.533 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
6 1 2 THR MG 1 21 ALA H 3.000 . 3.300 2.714 2.350 2.803 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
7 1 2 THR MG 1 24 ALA HA 4.000 . 5.000 4.230 4.198 4.288 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
8 1 3 THR H 1 3 THR HB 4.000 . 5.000 2.737 2.402 3.611 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
9 1 3 THR H 1 3 THR MG 4.000 . 5.000 3.764 3.666 3.992 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
10 1 3 THR HA 1 3 THR HB 3.000 . 3.300 3.030 3.019 3.038 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
11 1 3 THR HA 1 3 THR MG 3.000 . 3.300 2.300 2.231 2.380 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
12 1 3 THR HA 1 4 PHE H 4.000 . 5.000 2.307 2.201 2.504 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
13 1 3 THR HB 1 4 PHE H 4.000 . 5.000 4.407 4.239 4.475 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
14 1 3 THR MG 1 19 ILE H 3.000 . 3.300 2.768 2.734 2.870 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
15 1 4 PHE HA 1 4 PHE QD 4.000 . 5.000 2.464 2.173 2.665 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
16 1 4 PHE H 1 5 LYS H 4.000 . 5.000 4.610 4.331 4.673 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
17 1 4 PHE HA 1 5 LYS H 2.500 . 2.700 2.265 2.198 2.386 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
18 1 4 PHE QB 1 5 LYS H 4.000 . 5.000 3.107 2.745 3.530 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
19 1 4 PHE QD 1 5 LYS H 4.000 . 5.000 3.308 2.838 3.898 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
20 1 4 PHE H 1 19 ILE H 4.000 . 5.000 3.286 2.305 3.524 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
21 1 4 PHE H 1 19 ILE HA 4.000 . 5.000 4.923 4.398 5.030 0.030 18 0 "[ . 1 . 2 . 3 . 4 . ]" 1
22 1 4 PHE QD 1 21 ALA H 4.000 . 5.000 3.680 3.208 3.879 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
23 1 4 PHE QD 1 21 ALA MB 2.500 . 3.200 2.379 2.249 2.432 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
24 1 4 PHE QD 1 24 ALA HA 4.000 . 5.000 3.165 3.041 3.389 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
25 1 4 PHE QD 1 27 ALA MB 3.000 . 3.800 2.271 1.939 2.574 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
26 1 4 PHE HA 1 31 PHE QE 4.000 . 5.000 4.196 4.004 4.423 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
27 1 4 PHE QB 1 31 PHE QE 3.000 . 3.300 1.991 1.857 2.212 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
28 1 4 PHE QD 1 46 TYR QE 4.000 . 5.000 2.602 2.383 2.811 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
29 1 4 PHE QB 1 53 PHE QD 4.000 . 5.000 3.196 2.782 3.509 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
30 1 4 PHE QB 1 53 PHE QE 3.000 . 3.300 2.519 2.183 2.636 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
31 1 4 PHE QD 1 53 PHE QD 4.000 . 5.000 3.715 3.340 3.999 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
32 1 5 LYS H 1 5 LYS QB 3.000 . 3.300 2.357 2.133 2.467 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
33 1 5 LYS H 1 5 LYS QG 4.000 . 5.000 2.885 2.356 4.005 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
34 1 5 LYS H 1 5 LYS QD 4.000 . 5.000 3.198 1.985 4.470 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
35 1 5 LYS H 1 5 LYS QE 4.000 . 5.000 3.990 2.340 4.465 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
36 1 5 LYS HA 1 6 LEU QB 4.000 . 5.000 3.788 3.730 3.853 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
37 1 5 LYS QB 1 6 LEU H 4.000 . 5.000 2.218 1.984 2.747 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
38 1 5 LYS HA 1 19 ILE H 3.000 . 3.300 3.361 3.301 3.478 0.178 46 0 "[ . 1 . 2 . 3 . 4 . ]" 1
39 1 5 LYS H 1 31 PHE QE 4.000 . 5.000 3.970 3.553 4.494 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
40 1 5 LYS HA 1 31 PHE HZ 4.000 . 5.000 2.604 2.223 3.215 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
41 1 5 LYS HA 1 31 PHE QE 4.000 . 5.000 3.683 3.400 4.146 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
42 1 5 LYS H 1 52 THR HA 3.000 . 3.300 2.629 2.151 3.045 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
43 1 5 LYS QB 1 52 THR HA 3.000 . 3.300 2.732 2.418 2.968 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
44 1 5 LYS H 1 53 PHE H 4.000 . 5.000 4.135 3.625 4.686 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
45 1 5 LYS QB 1 53 PHE H 4.000 . 5.000 4.059 3.825 4.451 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
46 1 6 LEU H 1 6 LEU QD 4.000 . 5.500 4.021 3.868 4.080 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
47 1 6 LEU HA 1 6 LEU QD 3.000 . 3.800 2.307 1.933 2.768 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
48 1 6 LEU HA 1 7 ILE H 2.500 . 2.700 2.234 2.203 2.288 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
49 1 6 LEU H 1 16 GLU HA 2.500 . 2.700 2.750 2.564 2.835 0.135 13 0 "[ . 1 . 2 . 3 . 4 . ]" 1
50 1 6 LEU H 1 16 GLU QG 4.000 . 5.000 3.279 2.046 4.497 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
51 1 6 LEU H 1 18 THR HA 4.000 . 5.000 4.314 3.729 4.678 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
52 1 6 LEU H 1 18 THR MG 4.000 . 5.000 4.038 3.496 4.220 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
53 1 6 LEU H 1 31 PHE QE 4.000 . 5.000 4.190 3.894 4.532 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
54 1 6 LEU QB 1 31 PHE HZ 4.000 . 5.000 3.145 2.775 3.387 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
55 1 6 LEU QB 1 31 PHE QD 4.000 . 5.000 2.782 2.622 3.342 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
56 1 6 LEU QB 1 31 PHE QE 4.000 . 5.000 2.475 2.344 2.736 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
57 1 6 LEU QD 1 31 PHE QB 4.000 . 5.500 1.853 1.699 2.059 0.101 13 0 "[ . 1 . 2 . 3 . 4 . ]" 1
58 1 6 LEU QD 1 44 TRP HE3 4.000 . 5.500 3.541 3.326 3.981 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
59 1 6 LEU QD 1 44 TRP HH2 3.000 . 3.800 2.264 1.930 2.598 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
60 1 6 LEU HA 1 53 PHE H 4.000 . 5.000 2.445 2.072 2.900 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
61 1 6 LEU HA 1 53 PHE QB 4.000 . 5.000 2.665 2.454 2.899 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
62 1 6 LEU QB 1 53 PHE QB 4.000 . 5.000 3.163 2.930 3.517 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
63 1 6 LEU QB 1 53 PHE QD 4.000 . 5.000 3.887 3.538 4.011 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
64 1 7 ILE H 1 7 ILE HB 3.000 . 3.300 2.366 2.300 2.474 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
65 1 7 ILE H 1 7 ILE MG 4.000 . 5.000 3.727 3.705 3.781 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
66 1 7 ILE HA 1 7 ILE MG 3.000 . 3.300 2.334 2.223 2.449 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
67 1 7 ILE H 1 8 ILE HA 4.000 . 5.000 5.085 5.003 5.161 0.161 44 0 "[ . 1 . 2 . 3 . 4 . ]" 1
68 1 7 ILE HA 1 8 ILE H 2.500 . 2.700 2.231 2.212 2.254 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
69 1 7 ILE HB 1 8 ILE H 4.000 . 5.000 4.352 4.154 4.453 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
70 1 7 ILE MG 1 8 ILE H 4.000 . 5.000 2.945 2.454 3.296 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
71 1 7 ILE MG 1 9 ASN H 4.000 . 5.000 4.136 3.745 4.201 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
72 1 7 ILE MG 1 15 GLY H 4.000 . 5.000 4.128 3.428 4.309 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
73 1 7 ILE H 1 52 THR MG 4.000 . 5.000 2.542 2.217 3.376 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
74 1 7 ILE H 1 54 THR HA 4.000 . 5.000 3.153 2.835 3.423 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
75 1 7 ILE H 1 54 THR MG 4.000 . 5.000 4.053 3.711 4.182 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
76 1 7 ILE HB 1 54 THR HA 3.000 . 3.300 2.980 2.598 3.313 0.013 32 0 "[ . 1 . 2 . 3 . 4 . ]" 1
77 1 7 ILE MG 1 54 THR HA 4.000 . 5.000 4.046 3.621 4.210 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
78 1 7 ILE H 1 55 VAL H 4.000 . 5.000 4.348 3.644 4.964 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
79 1 7 ILE HB 1 55 VAL H 4.000 . 5.000 4.575 4.236 4.898 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
80 1 8 ILE H 1 8 ILE HB 4.000 . 5.000 2.623 2.384 2.821 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
81 1 8 ILE H 1 8 ILE MG 4.000 . 5.000 3.783 3.738 3.824 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
82 1 8 ILE H 1 8 ILE QG 4.000 . 5.000 2.276 1.898 3.381 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
83 1 8 ILE HA 1 8 ILE MG 3.000 . 3.300 2.201 2.030 2.444 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
84 1 8 ILE HA 1 8 ILE MD 3.000 . 3.300 2.496 2.038 2.983 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
85 1 8 ILE HA 1 8 ILE QG 3.000 . 3.300 2.868 2.318 3.145 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
86 1 8 ILE HA 1 9 ASN H 2.500 . 2.700 2.228 2.192 2.280 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
87 1 8 ILE HB 1 9 ASN HA 4.000 . 5.000 4.872 4.555 5.156 0.156 32 0 "[ . 1 . 2 . 3 . 4 . ]" 1
88 1 8 ILE MG 1 9 ASN H 4.000 . 5.000 3.044 2.797 3.363 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
89 1 8 ILE MD 1 13 LEU QD 2.500 . 3.200 1.995 1.879 2.047 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
90 1 8 ILE H 1 14 LYS HA 4.000 . 5.000 3.652 3.220 4.337 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
91 1 8 ILE H 1 15 GLY H 4.000 . 5.000 2.350 1.992 2.733 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
92 1 8 ILE HB 1 15 GLY H 3.000 . 3.300 2.585 2.261 2.781 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
93 1 8 ILE MG 1 15 GLY H 4.000 . 5.000 4.164 3.942 4.242 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
94 1 8 ILE HA 1 55 VAL H 4.000 . 5.000 2.885 2.526 3.209 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
95 1 8 ILE HA 1 55 VAL QG 3.000 . 3.800 2.100 1.864 2.645 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
96 1 8 ILE MG 1 55 VAL QG 2.500 . 3.200 2.039 2.005 2.067 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
97 1 9 ASN HA 1 9 ASN QD 4.000 . 5.000 3.900 3.483 4.265 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
98 1 9 ASN HA 1 10 GLY H 3.000 . 3.300 2.726 2.254 3.528 0.228 16 0 "[ . 1 . 2 . 3 . 4 . ]" 1
99 1 9 ASN H 1 55 VAL H 4.000 . 5.000 3.450 2.617 3.925 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
100 1 9 ASN H 1 55 VAL QG 4.000 . 5.500 3.179 2.594 3.880 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
101 1 9 ASN QB 1 56 THR HA 4.000 . 5.000 2.439 1.941 3.738 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
102 1 9 ASN QD 1 56 THR MG 3.000 . 3.300 2.433 2.227 2.621 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
103 1 9 ASN QB 1 57 GLU H 4.000 . 5.000 4.162 3.684 4.540 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
104 1 10 GLY H 1 11 LYS H 4.000 . 5.000 4.327 3.395 4.701 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
105 1 10 GLY QA 1 11 LYS H 3.000 . 3.300 2.229 2.153 2.323 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
106 1 10 GLY QA 1 12 THR H 4.000 . 5.000 3.470 2.970 4.080 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
107 1 10 GLY QA 1 57 GLU H 3.000 . 3.300 2.786 2.035 2.992 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
108 1 11 LYS H 1 11 LYS QG 3.000 . 3.300 2.055 1.935 2.490 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
109 1 11 LYS H 1 11 LYS QD 4.000 . 5.000 3.766 2.004 4.456 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
110 1 11 LYS HA 1 11 LYS QB 2.500 . 2.700 2.203 2.200 2.206 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
111 1 11 LYS H 1 12 THR H 2.500 . 2.700 2.374 1.963 2.730 0.030 37 0 "[ . 1 . 2 . 3 . 4 . ]" 1
112 1 11 LYS QG 1 12 THR HA 4.000 . 5.000 3.731 3.278 4.232 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
113 1 11 LYS H 1 57 GLU QB 4.000 . 5.000 3.378 2.358 4.465 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
114 1 12 THR H 1 12 THR HA 3.000 . 3.300 2.936 2.836 3.002 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
115 1 12 THR H 1 12 THR MG 4.000 . 5.000 3.151 2.092 3.999 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
116 1 12 THR HA 1 12 THR MG 2.500 . 2.700 2.188 2.021 2.266 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
117 1 12 THR HA 1 13 LEU H 4.000 . 5.000 2.797 2.159 3.591 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
118 1 12 THR HA 1 13 LEU HG 4.000 . 5.000 5.064 4.828 5.206 0.206 32 0 "[ . 1 . 2 . 3 . 4 . ]" 1
119 1 13 LEU H 1 13 LEU HG 4.000 . 5.000 3.507 1.934 4.346 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
120 1 13 LEU H 1 13 LEU QD 4.000 . 5.500 3.633 2.400 4.120 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
121 1 13 LEU QB 1 13 LEU HG 2.500 . 2.700 2.425 2.352 2.532 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
122 1 13 LEU QD 1 34 TYR QD 4.000 . 5.500 3.425 2.409 3.671 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
123 1 13 LEU QD 1 34 TYR QE 3.000 . 3.800 2.185 1.735 2.525 0.065 17 0 "[ . 1 . 2 . 3 . 4 . ]" 1
124 1 13 LEU QB 1 40 ILE MD 3.000 . 3.300 2.461 2.149 2.574 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
125 1 13 LEU QD 1 40 ILE MD 2.500 . 3.200 1.870 1.609 1.995 0.191 45 0 "[ . 1 . 2 . 3 . 4 . ]" 1
126 1 14 LYS H 1 14 LYS HA 2.500 . 2.700 2.635 2.345 2.948 0.248 23 0 "[ . 1 . 2 . 3 . 4 . ]" 1
127 1 14 LYS H 1 14 LYS QG 3.000 . 3.300 2.549 2.066 2.987 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
128 1 14 LYS HA 1 14 LYS QD 4.000 . 5.000 3.777 2.106 4.453 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
129 1 14 LYS HA 1 14 LYS QE 4.000 . 5.000 4.153 3.254 4.463 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
130 1 14 LYS H 1 15 GLY H 4.000 . 5.000 3.745 2.972 4.667 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
131 1 14 LYS HA 1 15 GLY H 3.000 . 3.300 2.304 2.198 2.715 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
132 1 16 GLU H 1 16 GLU QB 2.500 . 2.700 2.384 2.097 2.627 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
133 1 16 GLU H 1 16 GLU QG 4.000 . 5.000 3.234 1.963 4.068 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
134 1 18 THR H 1 18 THR MG 4.000 . 5.000 2.425 2.053 2.956 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
135 1 19 ILE H 1 19 ILE QG 4.000 . 5.000 2.093 1.932 3.955 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
136 1 19 ILE HA 1 19 ILE MD 4.000 . 5.000 3.617 3.539 3.718 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
137 1 19 ILE MD 1 21 ALA MB 3.000 . 3.800 2.416 2.036 2.698 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
138 1 19 ILE MD 1 27 ALA HA 3.000 . 3.300 2.164 1.905 2.355 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
139 1 19 ILE MD 1 27 ALA MB 2.500 . 3.200 2.214 2.048 2.273 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
140 1 19 ILE MD 1 30 ILE HB 4.000 . 5.000 2.433 1.889 2.633 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
141 1 19 ILE MD 1 30 ILE MD 2.500 . 2.700 1.900 1.889 1.913 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
142 1 19 ILE H 1 31 PHE HZ 4.000 . 5.000 2.778 2.492 3.447 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
143 1 19 ILE MD 1 31 PHE H 4.000 . 5.000 4.089 2.990 4.193 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
144 1 19 ILE MD 1 31 PHE HZ 4.000 . 5.000 3.686 3.245 3.963 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
145 1 19 ILE MD 1 31 PHE QD 4.000 . 5.000 3.582 2.705 3.725 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
146 1 19 ILE MD 1 31 PHE QE 4.000 . 5.000 2.879 2.539 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
147 1 19 ILE QG 1 31 PHE HZ 4.000 . 5.000 2.192 1.989 2.726 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
148 1 19 ILE QG 1 31 PHE QE 3.000 . 3.300 2.511 2.343 2.705 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
149 1 20 GLU H 1 20 GLU HA 3.000 . 3.300 2.934 2.883 3.002 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
150 1 21 ALA H 1 21 ALA HA 3.000 . 3.300 2.933 2.911 2.997 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
151 1 21 ALA H 1 22 VAL H 4.000 . 5.000 4.387 4.296 4.479 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
152 1 21 ALA H 1 22 VAL HA 4.000 . 5.000 4.988 4.890 5.241 0.241 44 0 "[ . 1 . 2 . 3 . 4 . ]" 1
153 1 21 ALA HA 1 22 VAL H 2.500 . 2.700 2.413 2.265 2.754 0.054 26 0 "[ . 1 . 2 . 3 . 4 . ]" 1
154 1 21 ALA MB 1 22 VAL H 3.000 . 3.800 2.591 1.942 2.914 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
155 1 21 ALA MB 1 23 ASP H 3.000 . 3.800 2.697 2.483 3.196 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
156 1 21 ALA MB 1 26 GLU QB 4.000 . 5.500 2.057 1.931 2.398 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
157 1 21 ALA MB 1 27 ALA H 4.000 . 5.500 2.753 2.278 2.966 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
158 1 22 VAL H 1 22 VAL HA 2.500 . 2.700 2.814 2.801 2.928 0.228 26 0 "[ . 1 . 2 . 3 . 4 . ]" 1
159 1 22 VAL H 1 22 VAL HB 2.500 . 2.700 2.419 2.393 2.774 0.074 26 0 "[ . 1 . 2 . 3 . 4 . ]" 1
160 1 22 VAL H 1 22 VAL QG 4.000 . 5.500 1.955 1.885 2.016 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
161 1 22 VAL HA 1 22 VAL HB 2.500 . 2.700 2.475 2.458 2.964 0.264 26 0 "[ . 1 . 2 . 3 . 4 . ]" 1
162 1 22 VAL HA 1 22 VAL QG 3.000 . 3.800 2.287 2.000 2.376 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
163 1 22 VAL H 1 23 ASP H 4.000 . 5.000 2.789 2.426 2.862 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
164 1 22 VAL HA 1 23 ASP H 4.000 . 5.000 3.546 3.515 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
165 1 22 VAL HB 1 23 ASP H 4.000 . 5.000 3.835 1.995 3.969 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
166 1 22 VAL QG 1 23 ASP H 3.000 . 3.800 1.897 1.854 2.871 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
167 1 22 VAL QG 1 27 ALA H 4.000 . 5.500 4.128 4.096 4.198 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
168 1 23 ASP H 1 24 ALA H 4.000 . 5.000 4.401 4.370 4.417 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
169 1 23 ASP H 1 24 ALA HA 4.000 . 5.000 4.933 4.868 5.013 0.013 26 0 "[ . 1 . 2 . 3 . 4 . ]" 1
170 1 23 ASP HA 1 24 ALA H 3.000 . 3.300 2.584 2.526 2.705 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
171 1 23 ASP QB 1 24 ALA H 2.500 . 2.700 2.356 2.180 2.428 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
172 1 23 ASP H 1 25 ALA H 4.000 . 5.000 4.650 4.476 4.905 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
173 1 23 ASP HA 1 25 ALA H 4.000 . 5.000 4.361 4.266 4.524 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
174 1 23 ASP QB 1 25 ALA H 4.000 . 5.000 2.609 2.362 2.921 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
175 1 23 ASP H 1 26 GLU H 4.000 . 5.000 3.344 3.070 3.462 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
176 1 23 ASP H 1 26 GLU QB 2.500 . 2.700 2.409 2.053 2.454 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
177 1 24 ALA H 1 24 ALA MB 3.000 . 3.800 2.046 1.950 2.175 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
178 1 24 ALA H 1 25 ALA H 4.000 . 5.000 2.651 2.532 2.709 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
179 1 24 ALA HA 1 25 ALA H 4.000 . 5.000 3.529 3.513 3.558 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
180 1 24 ALA H 1 26 GLU H 4.000 . 5.000 4.523 4.338 4.744 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
181 1 24 ALA HA 1 27 ALA MB 2.500 . 3.200 2.055 1.944 2.448 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
182 1 24 ALA HA 1 46 TYR QE 4.000 . 5.000 4.161 3.841 4.371 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
183 1 24 ALA MB 1 46 TYR QE 4.000 . 5.500 2.449 2.340 2.733 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
184 1 24 ALA HA 1 53 PHE HZ 4.000 . 5.000 2.943 2.057 3.277 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
185 1 24 ALA MB 1 53 PHE HZ 3.000 . 3.800 2.173 1.989 2.400 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
186 1 24 ALA MB 1 53 PHE QE 3.000 . 3.800 2.862 2.846 2.892 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
187 1 25 ALA H 1 25 ALA HA 2.500 . 2.700 2.820 2.809 2.830 0.130 4 0 "[ . 1 . 2 . 3 . 4 . ]" 1
188 1 25 ALA H 1 25 ALA MB 2.500 . 3.200 2.054 1.949 2.162 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
189 1 25 ALA H 1 26 GLU H 3.000 . 3.300 2.835 2.757 2.971 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
190 1 25 ALA H 1 26 GLU QB 4.000 . 5.000 4.454 4.380 4.495 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
191 1 25 ALA MB 1 26 GLU H 3.000 . 3.800 2.372 2.125 2.584 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
192 1 25 ALA H 1 27 ALA H 4.000 . 5.000 4.139 3.992 4.489 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
193 1 25 ALA HA 1 28 GLU H 4.000 . 5.000 3.731 3.598 3.915 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
194 1 26 GLU H 1 26 GLU HA 3.000 . 3.300 2.887 2.855 2.915 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
195 1 26 GLU H 1 26 GLU QB 2.500 . 2.700 2.067 1.958 2.189 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
196 1 26 GLU H 1 27 ALA H 3.000 . 3.300 2.634 2.546 2.881 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
197 1 26 GLU H 1 27 ALA MB 4.000 . 5.500 4.095 3.991 4.278 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
198 1 26 GLU HA 1 27 ALA H 4.000 . 5.000 3.571 3.554 3.598 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
199 1 26 GLU HA 1 27 ALA HA 4.000 . 5.000 4.922 4.895 4.953 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
200 1 26 GLU QB 1 27 ALA H 3.000 . 3.300 2.492 2.295 2.662 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
201 1 26 GLU H 1 28 GLU H 4.000 . 5.000 4.197 3.977 4.330 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
202 1 26 GLU HA 1 29 LYS H 3.000 . 3.300 3.336 3.274 3.382 0.082 24 0 "[ . 1 . 2 . 3 . 4 . ]" 1
203 1 26 GLU HA 1 29 LYS QD 4.000 . 5.000 3.998 2.149 4.513 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
204 1 26 GLU HA 1 30 ILE H 4.000 . 5.000 4.037 3.861 4.247 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
205 1 27 ALA H 1 27 ALA HA 3.000 . 3.300 2.836 2.811 2.854 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
206 1 27 ALA H 1 27 ALA MB 2.500 . 3.200 2.037 1.963 2.209 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
207 1 27 ALA H 1 28 GLU H 4.000 . 5.000 2.818 2.725 2.947 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
208 1 27 ALA MB 1 28 GLU H 3.000 . 3.800 2.497 2.316 2.615 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
209 1 27 ALA H 1 29 LYS H 4.000 . 5.000 4.149 4.028 4.383 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
210 1 27 ALA H 1 30 ILE HB 4.000 . 5.000 5.032 4.950 5.074 0.074 20 0 "[ . 1 . 2 . 3 . 4 . ]" 1
211 1 27 ALA H 1 30 ILE MD 4.000 . 5.000 3.618 3.239 4.169 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
212 1 27 ALA HA 1 30 ILE HB 3.000 . 3.300 2.528 2.432 2.647 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
213 1 27 ALA HA 1 30 ILE MD 3.000 . 3.300 2.355 2.075 2.589 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
214 1 27 ALA HA 1 30 ILE QG 4.000 . 5.000 3.654 3.381 3.939 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
215 1 27 ALA HA 1 31 PHE H 4.000 . 5.000 3.791 3.692 3.877 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
216 1 27 ALA MB 1 31 PHE H 4.000 . 5.500 4.395 4.296 4.465 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
217 1 27 ALA MB 1 31 PHE QD 2.500 . 3.200 2.412 2.394 2.447 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
218 1 27 ALA MB 1 53 PHE HZ 4.000 . 5.500 3.125 2.985 3.320 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
219 1 27 ALA MB 1 53 PHE QE 2.500 . 3.200 2.405 2.383 2.449 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
220 1 28 GLU H 1 28 GLU QB 3.000 . 3.300 2.110 2.052 2.136 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
221 1 28 GLU H 1 28 GLU QG 4.000 . 5.000 3.843 3.753 3.876 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
222 1 28 GLU HA 1 28 GLU QG 2.500 . 2.700 2.289 2.214 2.331 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
223 1 28 GLU H 1 29 LYS H 4.000 . 5.000 2.721 2.666 2.810 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
224 1 28 GLU HA 1 29 LYS H 4.000 . 5.000 3.566 3.544 3.611 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
225 1 28 GLU QG 1 29 LYS H 4.000 . 5.000 4.086 3.963 4.248 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
226 1 28 GLU HA 1 32 LYS H 4.000 . 5.000 3.744 3.613 3.886 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
227 1 28 GLU QG 1 44 TRP HZ3 4.000 . 5.000 3.377 2.946 3.874 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
228 1 28 GLU H 1 53 PHE HZ 4.000 . 5.000 3.145 2.988 3.302 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
229 1 28 GLU H 1 53 PHE QE 4.000 . 5.000 3.652 3.587 3.734 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
230 1 28 GLU HA 1 53 PHE HZ 4.000 . 5.000 4.268 3.987 4.582 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
231 1 28 GLU QB 1 53 PHE HZ 4.000 . 5.000 2.684 2.524 3.013 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
232 1 28 GLU QB 1 53 PHE QE 3.000 . 3.300 2.208 2.067 2.438 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
233 1 28 GLU QG 1 53 PHE HZ 4.000 . 5.000 3.993 3.958 4.024 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
234 1 28 GLU QG 1 53 PHE QD 2.500 . 2.700 2.225 2.196 2.253 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
235 1 28 GLU QG 1 53 PHE QE 2.500 . 2.700 2.168 2.153 2.183 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
236 1 29 LYS H 1 29 LYS QB 2.500 . 2.700 2.275 2.007 2.411 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
237 1 29 LYS H 1 29 LYS QG 3.000 . 3.300 2.400 1.962 3.092 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
238 1 29 LYS H 1 29 LYS QD 4.000 . 5.000 4.029 2.284 4.485 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
239 1 29 LYS HA 1 29 LYS QB 2.500 . 2.700 2.387 2.171 2.469 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
240 1 29 LYS HA 1 29 LYS QE 3.000 . 3.300 2.690 1.966 3.026 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
241 1 29 LYS H 1 30 ILE H 3.000 . 3.300 2.663 2.518 2.811 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
242 1 29 LYS H 1 30 ILE HB 4.000 . 5.000 4.620 4.547 4.777 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
243 1 29 LYS HA 1 30 ILE H 4.000 . 5.000 3.577 3.538 3.586 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
244 1 29 LYS QB 1 30 ILE H 4.000 . 5.000 2.384 2.099 3.508 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
245 1 29 LYS QG 1 30 ILE H 4.000 . 5.000 3.731 1.967 4.314 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
246 1 29 LYS H 1 31 PHE H 4.000 . 5.000 3.870 3.728 4.195 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
247 1 29 LYS HA 1 32 LYS H 4.000 . 5.000 3.269 3.078 3.406 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
248 1 29 LYS HA 1 32 LYS QB 4.000 . 5.000 2.200 1.963 2.373 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
249 1 29 LYS HA 1 33 GLN H 4.000 . 5.000 4.621 4.360 4.737 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
250 1 30 ILE H 1 30 ILE HB 3.000 . 3.300 2.428 2.385 2.456 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
251 1 30 ILE H 1 30 ILE MG 4.000 . 5.000 3.718 3.708 3.726 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
252 1 30 ILE H 1 30 ILE MD 4.000 . 5.000 3.126 2.855 3.403 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
253 1 30 ILE H 1 30 ILE QG 3.000 . 3.300 1.974 1.945 2.057 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
254 1 30 ILE HA 1 30 ILE MG 3.000 . 3.300 2.396 2.305 2.480 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
255 1 30 ILE HA 1 30 ILE QG 3.000 . 3.300 2.443 2.389 2.480 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
256 1 30 ILE H 1 31 PHE H 4.000 . 5.000 2.664 2.462 2.794 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
257 1 30 ILE H 1 31 PHE QB 4.000 . 5.000 4.374 4.156 4.467 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
258 1 30 ILE HB 1 31 PHE H 3.000 . 3.300 2.543 2.394 2.685 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
259 1 30 ILE MG 1 31 PHE H 4.000 . 5.000 3.472 3.276 3.609 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
260 1 30 ILE QG 1 31 PHE H 4.000 . 5.000 3.990 3.904 4.052 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
261 1 30 ILE H 1 32 LYS H 4.000 . 5.000 4.003 3.776 4.122 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
262 1 30 ILE H 1 33 GLN H 4.000 . 5.000 5.015 4.838 5.062 0.062 31 0 "[ . 1 . 2 . 3 . 4 . ]" 1
263 1 30 ILE HA 1 33 GLN H 4.000 . 5.000 3.754 3.669 3.850 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
264 1 30 ILE HA 1 33 GLN QB 4.000 . 5.000 2.847 2.691 3.073 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
265 1 30 ILE MG 1 34 TYR H 4.000 . 5.000 4.159 4.010 4.194 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
266 1 31 PHE H 1 31 PHE QB 3.000 . 3.300 2.093 2.052 2.133 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
267 1 31 PHE H 1 31 PHE QD 4.000 . 5.000 3.218 3.122 3.389 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
268 1 31 PHE HA 1 31 PHE QD 2.500 . 2.700 2.027 1.932 2.093 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
269 1 31 PHE QB 1 31 PHE QD 2.500 . 2.700 2.185 2.177 2.209 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
270 1 31 PHE H 1 32 LYS H 2.500 . 2.700 2.482 2.405 2.586 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
271 1 31 PHE HA 1 32 LYS H 4.000 . 5.000 3.546 3.519 3.568 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
272 1 31 PHE QB 1 32 LYS H 3.000 . 3.300 2.617 2.563 2.687 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
273 1 31 PHE QD 1 32 LYS H 4.000 . 5.000 4.501 4.469 4.533 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
274 1 31 PHE H 1 33 GLN H 4.000 . 5.000 3.902 3.816 3.978 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
275 1 31 PHE HA 1 34 TYR QB 4.000 . 5.000 2.292 2.000 2.563 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
276 1 31 PHE HA 1 34 TYR QD 4.000 . 5.000 3.205 2.431 4.254 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
277 1 31 PHE QD 1 34 TYR QB 4.000 . 5.000 3.411 3.084 3.631 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
278 1 31 PHE HA 1 35 ALA H 4.000 . 5.000 4.095 3.593 4.503 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
279 1 31 PHE QB 1 44 TRP HH2 4.000 . 5.000 2.042 1.934 2.322 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
280 1 31 PHE QD 1 53 PHE QD 4.000 . 5.000 3.474 3.165 3.652 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
281 1 32 LYS H 1 32 LYS HA 2.500 . 2.700 2.888 2.874 2.903 0.203 17 0 "[ . 1 . 2 . 3 . 4 . ]" 1
282 1 32 LYS H 1 32 LYS QB 3.000 . 3.300 2.155 2.120 2.187 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
283 1 32 LYS H 1 32 LYS QG 4.000 . 5.000 2.603 2.522 2.699 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
284 1 32 LYS HA 1 32 LYS QB 2.500 . 2.700 2.448 2.434 2.460 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
285 1 32 LYS HA 1 32 LYS QG 3.000 . 3.300 2.267 2.157 2.396 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
286 1 32 LYS HA 1 32 LYS QD 4.000 . 5.000 3.488 2.184 4.098 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
287 1 32 LYS HA 1 32 LYS QE 4.000 . 5.000 4.054 3.597 4.469 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
288 1 32 LYS H 1 33 GLN H 4.000 . 5.000 2.698 2.665 2.735 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
289 1 32 LYS QB 1 33 GLN H 4.000 . 5.000 3.376 3.277 3.501 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
290 1 32 LYS QG 1 33 GLN H 4.000 . 5.000 4.489 4.451 4.510 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
291 1 32 LYS H 1 34 TYR H 4.000 . 5.000 4.272 4.174 4.349 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
292 1 32 LYS HA 1 35 ALA H 4.000 . 5.000 3.648 3.493 3.805 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
293 1 32 LYS HA 1 35 ALA MB 2.500 . 3.200 2.635 2.403 2.733 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
294 1 32 LYS HA 1 44 TRP HZ2 3.000 . 3.300 2.380 2.039 2.690 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
295 1 32 LYS HA 1 44 TRP HH2 4.000 . 5.000 2.816 2.586 3.011 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
296 1 32 LYS QG 1 44 TRP HZ3 3.000 . 3.300 2.979 2.916 3.057 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
297 1 33 GLN H 1 33 GLN HA 3.000 . 3.300 3.017 3.007 3.024 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
298 1 33 GLN H 1 33 GLN QB 2.500 . 2.700 2.313 2.176 2.378 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
299 1 33 GLN H 1 33 GLN QG 4.000 . 5.000 3.708 2.793 4.120 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
300 1 33 GLN HA 1 33 GLN QB 2.500 . 2.700 2.430 2.382 2.515 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
301 1 33 GLN HA 1 33 GLN QG 3.000 . 3.300 2.371 2.109 2.699 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
302 1 33 GLN H 1 34 TYR H 3.000 . 3.300 1.883 1.855 1.909 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
303 1 33 GLN H 1 34 TYR QB 3.000 . 3.300 3.111 3.094 3.154 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
304 1 33 GLN HA 1 34 TYR H 4.000 . 5.000 3.483 3.470 3.490 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
305 1 33 GLN QB 1 34 TYR H 4.000 . 5.000 2.257 2.188 2.397 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
306 1 33 GLN H 1 35 ALA H 4.000 . 5.000 3.241 3.112 3.629 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
307 1 33 GLN HA 1 36 ASN H 4.000 . 5.000 3.440 3.137 3.656 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
308 1 33 GLN HA 1 36 ASN QB 3.000 . 3.300 2.710 2.318 2.967 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
309 1 34 TYR H 1 34 TYR QB 3.000 . 3.300 1.932 1.864 2.015 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
310 1 34 TYR H 1 34 TYR QD 4.000 . 5.000 3.927 3.672 4.048 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
311 1 34 TYR HA 1 34 TYR QD 4.000 . 5.000 2.935 2.345 3.258 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
312 1 34 TYR H 1 35 ALA H 4.000 . 5.000 2.749 2.672 2.989 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
313 1 34 TYR HA 1 35 ALA H 4.000 . 5.000 3.551 3.505 3.583 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
314 1 34 TYR QB 1 35 ALA H 3.000 . 3.300 2.524 1.986 2.950 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
315 1 34 TYR QD 1 35 ALA H 4.000 . 5.000 3.008 2.288 3.831 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
316 1 34 TYR QD 1 35 ALA HA 4.000 . 5.000 3.449 2.693 4.430 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
317 1 34 TYR QD 1 35 ALA MB 4.000 . 5.500 3.394 2.839 4.126 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
318 1 34 TYR HA 1 37 ASP H 4.000 . 5.000 3.883 3.626 4.416 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
319 1 34 TYR HA 1 37 ASP QB 4.000 . 5.000 2.854 2.290 3.764 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
320 1 35 ALA H 1 35 ALA MB 3.000 . 3.800 2.013 1.944 2.086 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
321 1 35 ALA H 1 36 ASN H 4.000 . 5.000 2.760 2.439 2.859 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
322 1 35 ALA H 1 36 ASN QB 4.000 . 5.000 4.386 4.095 4.468 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
323 1 35 ALA HA 1 36 ASN H 4.000 . 5.000 3.583 3.565 3.593 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
324 1 35 ALA MB 1 36 ASN H 3.000 . 3.800 2.326 2.126 2.458 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
325 1 35 ALA MB 1 36 ASN QD 3.000 . 3.800 2.701 2.356 2.836 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
326 1 35 ALA H 1 38 ASN H 4.000 . 5.000 5.017 4.807 5.112 0.112 47 0 "[ . 1 . 2 . 3 . 4 . ]" 1
327 1 35 ALA HA 1 38 ASN H 4.000 . 5.000 3.825 3.670 4.173 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
328 1 35 ALA HA 1 40 ILE HB 3.000 . 3.300 2.139 1.929 2.440 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
329 1 35 ALA HA 1 40 ILE MG 3.000 . 3.300 2.861 2.832 2.899 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
330 1 35 ALA HA 1 40 ILE MD 3.000 . 3.300 2.849 2.759 2.893 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
331 1 35 ALA MB 1 40 ILE H 3.000 . 3.800 3.262 3.172 3.404 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
332 1 35 ALA H 1 44 TRP HZ2 4.000 . 5.000 4.037 3.655 4.386 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
333 1 35 ALA H 1 44 TRP HH2 4.000 . 5.000 4.196 3.848 4.398 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
334 1 35 ALA MB 1 44 TRP HE1 4.000 . 5.500 3.659 3.301 4.021 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
335 1 35 ALA MB 1 44 TRP HZ2 2.500 . 3.200 2.068 1.855 2.342 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
336 1 35 ALA MB 1 44 TRP HH2 3.000 . 3.800 3.173 2.687 3.233 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
337 1 35 ALA MB 1 55 VAL QG 3.000 . 3.800 2.361 2.225 2.424 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
338 1 36 ASN H 1 36 ASN HA 3.000 . 3.300 2.837 2.804 2.878 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
339 1 36 ASN H 1 36 ASN QB 3.000 . 3.300 2.170 2.084 2.325 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
340 1 36 ASN HA 1 36 ASN QB 2.500 . 2.700 2.462 2.414 2.489 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
341 1 36 ASN HA 1 37 ASP H 4.000 . 5.000 3.575 3.559 3.588 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
342 1 36 ASN QB 1 37 ASP H 2.500 . 2.700 2.438 2.408 2.477 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
343 1 36 ASN QB 1 38 ASN H 4.000 . 5.000 4.365 4.301 4.431 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
344 1 36 ASN HA 1 39 GLY H 4.000 . 5.000 3.203 2.999 3.708 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
345 1 37 ASP H 1 37 ASP HA 3.000 . 3.300 2.813 2.775 2.850 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
346 1 37 ASP H 1 38 ASN H 4.000 . 5.000 2.784 2.716 2.872 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
347 1 37 ASP HA 1 38 ASN H 3.000 . 3.300 3.468 3.444 3.483 0.183 47 0 "[ . 1 . 2 . 3 . 4 . ]" 1
348 1 37 ASP QB 1 38 ASN QB 4.000 . 5.000 3.770 3.407 4.062 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
349 1 38 ASN H 1 38 ASN HA 2.500 . 2.700 2.950 2.930 2.961 0.261 28 0 "[ . 1 . 2 . 3 . 4 . ]" 1
350 1 38 ASN H 1 38 ASN QB 3.000 . 3.300 2.187 2.076 2.327 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
351 1 38 ASN H 1 39 GLY H 3.000 . 3.300 2.178 2.078 2.421 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
352 1 38 ASN HA 1 39 GLY H 4.000 . 5.000 3.524 3.481 3.588 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
353 1 38 ASN QB 1 39 GLY H 4.000 . 5.000 2.668 2.078 2.985 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
354 1 38 ASN H 1 40 ILE H 4.000 . 5.000 3.739 3.481 4.154 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
355 1 39 GLY H 1 39 GLY QA 2.500 . 2.700 2.393 2.332 2.501 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
356 1 39 GLY H 1 40 ILE H 4.000 . 5.000 2.116 1.969 2.323 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
357 1 39 GLY H 1 40 ILE MD 4.000 . 5.000 3.349 2.727 4.263 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
358 1 39 GLY QA 1 40 ILE H 3.000 . 3.300 2.701 2.482 2.850 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
359 1 40 ILE H 1 40 ILE HA 3.000 . 3.300 2.986 2.969 3.008 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
360 1 40 ILE H 1 40 ILE HB 3.000 . 3.300 2.158 2.061 2.321 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
361 1 40 ILE H 1 40 ILE MG 4.000 . 5.000 3.588 3.485 3.728 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
362 1 40 ILE H 1 40 ILE MD 4.000 . 5.000 2.951 2.222 4.177 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
363 1 40 ILE H 1 40 ILE QG 4.000 . 5.000 3.332 2.583 3.871 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
364 1 40 ILE HA 1 40 ILE MG 3.000 . 3.300 2.667 2.461 2.812 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
365 1 40 ILE HA 1 40 ILE MD 3.000 . 3.300 2.590 2.389 2.893 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
366 1 40 ILE HA 1 40 ILE QG 3.000 . 3.300 2.280 2.121 2.502 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
367 1 40 ILE HA 1 41 ASP H 2.500 . 2.700 2.232 2.154 2.597 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
368 1 40 ILE MD 1 41 ASP H 4.000 . 5.000 4.275 4.009 4.369 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
369 1 40 ILE QG 1 41 ASP H 4.000 . 5.000 4.179 3.540 4.532 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
370 1 40 ILE MG 1 44 TRP HZ2 4.000 . 5.000 3.123 2.836 3.967 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
371 1 41 ASP H 1 41 ASP HA 3.000 . 3.300 2.960 2.884 3.005 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
372 1 41 ASP HA 1 42 GLY H 2.500 . 2.700 2.311 2.142 2.790 0.090 22 0 "[ . 1 . 2 . 3 . 4 . ]" 1
373 1 41 ASP QB 1 42 GLY H 4.000 . 5.000 3.604 1.962 4.010 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
374 1 41 ASP HA 1 44 TRP HE1 4.000 . 5.000 3.549 2.633 4.149 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
375 1 41 ASP HA 1 55 VAL QG 4.000 . 5.500 3.739 2.919 4.094 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
376 1 41 ASP H 1 57 GLU QB 4.000 . 5.000 3.258 2.390 4.390 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
377 1 41 ASP H 1 57 GLU QG 4.000 . 5.000 2.247 1.882 3.435 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
378 1 42 GLY QA 1 43 GLU H 3.000 . 3.300 2.330 2.104 2.703 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
379 1 42 GLY H 1 44 TRP HD1 4.000 . 5.000 3.882 3.312 4.869 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
380 1 42 GLY H 1 44 TRP HE1 4.000 . 5.000 3.685 2.727 5.019 0.019 35 0 "[ . 1 . 2 . 3 . 4 . ]" 1
381 1 42 GLY H 1 55 VAL QG 4.000 . 5.500 3.411 2.725 4.129 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
382 1 42 GLY H 1 57 GLU HA 3.000 . 3.300 3.370 3.327 3.462 0.162 41 0 "[ . 1 . 2 . 3 . 4 . ]" 1
383 1 42 GLY QA 1 57 GLU HA 4.000 . 5.000 2.106 1.902 2.457 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
384 1 43 GLU H 1 43 GLU QB 3.000 . 3.300 2.391 1.963 2.690 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
385 1 43 GLU H 1 43 GLU QG 4.000 . 5.000 3.837 2.490 4.294 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
386 1 43 GLU H 1 44 TRP H 4.000 . 5.000 4.499 4.339 4.675 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
387 1 43 GLU HA 1 44 TRP H 2.500 . 2.700 2.459 2.209 2.629 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
388 1 43 GLU HA 1 44 TRP HD1 4.000 . 5.000 3.646 3.197 4.624 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
389 1 43 GLU QB 1 44 TRP H 4.000 . 5.000 3.046 2.368 3.979 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
390 1 43 GLU H 1 55 VAL QG 4.000 . 5.500 3.772 3.010 4.115 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
391 1 43 GLU H 1 56 THR H 4.000 . 5.000 2.356 1.943 3.050 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
392 1 43 GLU H 1 56 THR MG 2.500 . 2.700 2.255 1.899 2.419 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
393 1 43 GLU QB 1 56 THR H 3.000 . 3.300 2.845 2.344 3.037 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
394 1 43 GLU QB 1 56 THR HB 3.000 . 3.300 2.405 1.835 3.156 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
395 1 43 GLU H 1 57 GLU HA 4.000 . 5.000 4.010 3.814 4.265 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
396 1 44 TRP H 1 44 TRP HD1 4.000 . 5.000 3.690 2.735 4.254 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
397 1 44 TRP H 1 44 TRP QB 3.000 . 3.300 2.556 2.092 2.765 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
398 1 44 TRP HA 1 44 TRP HD1 4.000 . 5.000 3.890 3.759 4.102 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
399 1 44 TRP HA 1 44 TRP HE3 4.000 . 5.000 3.185 2.809 3.397 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
400 1 44 TRP QB 1 44 TRP HD1 3.000 . 3.300 2.600 2.550 2.636 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
401 1 44 TRP QB 1 44 TRP HE3 2.500 . 2.700 2.538 2.492 2.622 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
402 1 44 TRP H 1 45 THR H 4.000 . 5.000 4.200 3.775 4.558 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
403 1 44 TRP HA 1 45 THR H 2.500 . 2.700 2.200 2.151 2.234 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
404 1 44 TRP HE3 1 45 THR H 4.000 . 5.000 3.568 3.323 3.923 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
405 1 44 TRP QB 1 45 THR H 4.000 . 5.000 3.371 3.173 3.652 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
406 1 44 TRP HE3 1 53 PHE QB 3.000 . 3.300 2.867 2.681 2.977 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
407 1 44 TRP HE3 1 53 PHE QD 3.000 . 3.300 3.031 2.985 3.075 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
408 1 44 TRP HA 1 54 THR H 3.000 . 3.300 3.531 3.462 3.579 0.279 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
409 1 44 TRP HA 1 55 VAL HA 3.000 . 3.300 2.538 2.272 2.898 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
410 1 44 TRP HA 1 55 VAL HB 4.000 . 5.000 3.631 3.133 3.979 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
411 1 44 TRP HA 1 55 VAL QG 4.000 . 5.500 3.805 3.462 4.110 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
412 1 44 TRP HD1 1 55 VAL HA 4.000 . 5.000 4.372 4.055 4.753 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
413 1 44 TRP HD1 1 55 VAL HB 4.000 . 5.000 4.870 3.901 5.057 0.057 2 0 "[ . 1 . 2 . 3 . 4 . ]" 1
414 1 44 TRP HD1 1 55 VAL QG 4.000 . 5.500 3.484 3.165 4.108 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
415 1 44 TRP HE1 1 55 VAL HB 4.000 . 5.000 3.969 3.076 4.310 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
416 1 44 TRP HE1 1 55 VAL QG 4.000 . 5.500 2.358 2.162 2.922 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
417 1 44 TRP HE3 1 55 VAL HB 4.000 . 5.000 3.648 3.372 4.335 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
418 1 44 TRP HZ2 1 55 VAL HB 4.000 . 5.000 3.312 3.050 3.716 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
419 1 44 TRP HZ2 1 55 VAL QG 4.000 . 5.500 2.243 2.045 2.837 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
420 1 44 TRP HZ3 1 55 VAL HB 4.000 . 5.000 3.677 3.418 4.832 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
421 1 44 TRP HH2 1 55 VAL HB 4.000 . 5.000 3.518 3.199 4.433 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
422 1 44 TRP HA 1 56 THR H 4.000 . 5.000 3.953 3.401 4.604 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
423 1 45 THR H 1 45 THR HB 4.000 . 5.000 3.911 3.839 3.940 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
424 1 45 THR H 1 45 THR MG 4.000 . 5.000 2.613 2.450 2.765 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
425 1 45 THR HA 1 45 THR HB 2.500 . 2.700 2.385 2.370 2.425 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
426 1 45 THR HA 1 45 THR MG 3.000 . 3.300 2.524 2.442 2.553 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
427 1 45 THR H 1 46 TYR H 4.000 . 5.000 4.273 4.227 4.485 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
428 1 45 THR HA 1 46 TYR H 3.000 . 3.300 2.202 2.177 2.402 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
429 1 45 THR HB 1 46 TYR H 3.000 . 3.300 3.334 2.754 3.399 0.099 27 0 "[ . 1 . 2 . 3 . 4 . ]" 1
430 1 45 THR MG 1 46 TYR H 4.000 . 5.000 4.223 4.063 4.244 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
431 1 45 THR H 1 54 THR HB 3.000 . 3.300 2.928 2.452 3.311 0.011 32 0 "[ . 1 . 2 . 3 . 4 . ]" 1
432 1 45 THR MG 1 54 THR H 4.000 . 5.000 4.272 4.245 4.290 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
433 1 45 THR H 1 55 VAL HA 4.000 . 5.000 4.063 3.921 4.304 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
434 1 46 TYR H 1 46 TYR QB 2.500 . 2.700 2.220 2.172 2.391 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
435 1 46 TYR HA 1 46 TYR QD 4.000 . 5.000 2.281 2.231 2.342 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
436 1 46 TYR HA 1 46 TYR QE 4.000 . 5.000 4.472 4.448 4.501 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
437 1 46 TYR QB 1 46 TYR QE 4.000 . 5.000 3.983 3.977 3.991 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
438 1 46 TYR H 1 47 ASP H 4.000 . 5.000 4.565 4.417 4.623 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
439 1 46 TYR HA 1 47 ASP H 2.500 . 2.700 2.255 2.199 2.318 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
440 1 46 TYR HA 1 47 ASP QB 4.000 . 5.000 4.157 3.863 4.418 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
441 1 46 TYR QB 1 47 ASP H 4.000 . 5.000 3.694 3.567 3.885 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
442 1 46 TYR QD 1 47 ASP H 4.000 . 5.000 2.596 2.343 2.959 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
443 1 46 TYR QE 1 48 ASP HA 3.000 . 3.300 2.978 2.964 2.996 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
444 1 46 TYR QE 1 48 ASP QB 3.000 . 3.300 2.552 2.300 2.634 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
445 1 46 TYR QE 1 51 LYS H 4.000 . 5.000 4.376 4.074 4.499 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
446 1 46 TYR QE 1 51 LYS HA 3.000 . 3.300 2.413 1.931 2.593 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
447 1 46 TYR QE 1 51 LYS QB 4.000 . 5.000 3.729 3.296 3.980 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
448 1 46 TYR QE 1 51 LYS QD 4.000 . 5.000 3.591 3.231 4.131 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
449 1 46 TYR QE 1 52 THR H 4.000 . 5.000 3.796 3.556 3.969 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
450 1 46 TYR HA 1 53 PHE HA 3.000 . 3.300 1.954 1.914 1.999 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
451 1 46 TYR HA 1 53 PHE QD 3.000 . 3.300 3.000 2.966 3.028 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
452 1 46 TYR QB 1 53 PHE HA 4.000 . 5.000 3.862 3.780 3.925 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
453 1 46 TYR QB 1 53 PHE QD 3.000 . 3.300 2.676 2.652 2.709 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
454 1 46 TYR QB 1 53 PHE QE 4.000 . 5.000 2.304 2.215 2.423 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
455 1 46 TYR QD 1 53 PHE HA 4.000 . 5.000 3.134 3.052 3.241 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
456 1 46 TYR QD 1 53 PHE QD 4.000 . 5.000 3.069 3.024 3.129 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
457 1 46 TYR QD 1 53 PHE QE 4.000 . 5.000 2.945 2.884 3.050 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
458 1 46 TYR QE 1 53 PHE HZ 4.000 . 5.000 3.562 3.383 3.848 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
459 1 46 TYR QE 1 53 PHE QD 4.000 . 5.000 3.973 3.919 4.046 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
460 1 46 TYR QE 1 53 PHE QE 4.000 . 5.000 2.885 2.814 3.130 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
461 1 46 TYR HA 1 54 THR H 4.000 . 5.000 4.065 3.865 4.173 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
462 1 47 ASP H 1 47 ASP QB 3.000 . 3.300 2.381 2.179 2.494 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
463 1 47 ASP H 1 48 ASP H 4.000 . 5.000 4.077 3.938 4.199 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
464 1 47 ASP HA 1 48 ASP H 2.500 . 2.700 2.267 2.247 2.285 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
465 1 47 ASP QB 1 48 ASP H 4.000 . 5.000 3.838 3.702 4.016 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
466 1 47 ASP HA 1 49 ALA H 4.000 . 5.000 3.356 3.325 3.419 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
467 1 47 ASP QB 1 49 ALA H 4.000 . 5.000 3.287 2.973 3.797 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
468 1 47 ASP QB 1 51 LYS H 4.000 . 5.000 3.530 3.401 3.691 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
469 1 47 ASP H 1 52 THR H 3.000 . 3.300 3.055 2.940 3.175 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
470 1 47 ASP QB 1 52 THR H 4.000 . 5.000 2.008 1.957 2.205 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
471 1 47 ASP QB 1 52 THR HB 3.000 . 3.300 2.634 2.446 2.927 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
472 1 47 ASP H 1 53 PHE HA 4.000 . 5.000 2.962 2.711 3.168 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
473 1 48 ASP H 1 48 ASP HA 3.000 . 3.300 2.888 2.880 2.894 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
474 1 48 ASP HA 1 48 ASP QB 2.500 . 2.700 2.279 2.197 2.447 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
475 1 48 ASP H 1 49 ALA H 4.000 . 5.000 2.727 2.703 2.782 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
476 1 48 ASP H 1 49 ALA MB 4.000 . 5.500 4.146 4.083 4.212 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
477 1 48 ASP HA 1 49 ALA H 3.000 . 3.300 3.378 3.345 3.392 0.092 6 0 "[ . 1 . 2 . 3 . 4 . ]" 1
478 1 48 ASP QB 1 49 ALA H 4.000 . 5.000 3.590 3.218 3.867 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
479 1 48 ASP HA 1 50 THR H 4.000 . 5.000 4.144 4.054 4.193 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
480 1 48 ASP HA 1 51 LYS H 3.000 . 3.300 3.266 3.172 3.312 0.012 18 0 "[ . 1 . 2 . 3 . 4 . ]" 1
481 1 48 ASP HA 1 51 LYS QD 4.000 . 5.000 3.561 2.770 4.243 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
482 1 49 ALA H 1 49 ALA HA 3.000 . 3.300 2.952 2.944 2.960 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
483 1 49 ALA H 1 49 ALA MB 2.500 . 3.200 2.128 1.992 2.225 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
484 1 49 ALA H 1 50 THR H 4.000 . 5.000 2.244 2.212 2.284 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
485 1 49 ALA H 1 50 THR MG 4.000 . 5.000 4.062 3.985 4.163 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
486 1 49 ALA HA 1 50 THR H 4.000 . 5.000 3.519 3.513 3.525 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
487 1 49 ALA MB 1 50 THR H 4.000 . 5.500 2.753 2.659 2.848 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
488 1 49 ALA MB 1 50 THR HA 4.000 . 5.500 4.147 4.084 4.248 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
489 1 49 ALA H 1 51 LYS H 3.000 . 3.300 3.407 3.391 3.433 0.133 37 0 "[ . 1 . 2 . 3 . 4 . ]" 1
490 1 50 THR H 1 50 THR MG 4.000 . 5.000 2.807 2.733 2.912 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
491 1 50 THR HA 1 50 THR MG 2.500 . 2.700 2.256 2.237 2.294 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
492 1 50 THR H 1 51 LYS H 3.000 . 3.300 2.041 1.993 2.088 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
493 1 50 THR HA 1 51 LYS H 4.000 . 5.000 3.272 3.178 3.308 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
494 1 50 THR MG 1 51 LYS H 4.000 . 5.000 4.193 4.179 4.226 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
495 1 50 THR H 1 52 THR H 3.000 . 3.300 3.403 3.344 3.443 0.143 33 0 "[ . 1 . 2 . 3 . 4 . ]" 1
496 1 51 LYS H 1 51 LYS HA 2.500 . 2.700 2.356 2.335 2.362 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
497 1 51 LYS H 1 51 LYS QG 3.000 . 3.300 2.478 2.341 3.176 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
498 1 51 LYS H 1 51 LYS QD 4.000 . 5.000 3.452 2.041 4.051 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
499 1 51 LYS HA 1 51 LYS QD 3.000 . 3.300 2.455 1.962 2.881 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
500 1 51 LYS H 1 52 THR H 3.000 . 3.300 2.818 2.772 2.940 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
501 1 51 LYS HA 1 52 THR H 3.000 . 3.300 2.866 2.787 2.922 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
502 1 52 THR H 1 52 THR HB 3.000 . 3.300 2.665 2.557 2.759 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
503 1 52 THR H 1 52 THR MG 4.000 . 5.000 3.875 3.834 3.909 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
504 1 52 THR HA 1 52 THR MG 3.000 . 3.300 2.231 2.116 2.402 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
505 1 52 THR HA 1 53 PHE H 2.500 . 2.700 2.245 2.207 2.314 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
506 1 52 THR HA 1 53 PHE QD 4.000 . 5.000 3.108 2.869 3.606 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
507 1 52 THR MG 1 53 PHE H 4.000 . 5.000 2.627 2.268 3.373 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
508 1 53 PHE H 1 53 PHE QD 3.000 . 3.300 2.105 1.963 2.332 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
509 1 53 PHE HA 1 53 PHE QD 4.000 . 5.000 3.038 2.967 3.102 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
510 1 53 PHE QB 1 53 PHE QD 2.500 . 2.700 2.159 2.155 2.167 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
511 1 53 PHE H 1 54 THR H 4.000 . 5.000 4.545 4.473 4.682 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
512 1 53 PHE HA 1 54 THR H 3.000 . 3.300 2.768 2.573 2.846 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
513 1 53 PHE QD 1 54 THR H 4.000 . 5.000 3.692 3.572 3.870 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
514 1 54 THR H 1 54 THR HB 3.000 . 3.300 3.106 2.929 3.259 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
515 1 54 THR H 1 54 THR MG 4.000 . 5.000 4.007 3.905 4.025 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
516 1 54 THR HA 1 54 THR MG 3.000 . 3.300 2.163 2.028 2.385 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
517 1 54 THR H 1 55 VAL H 4.000 . 5.000 3.697 3.436 4.379 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
518 1 54 THR H 1 55 VAL QG 4.000 . 5.500 4.234 4.082 4.298 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
519 1 54 THR HA 1 55 VAL H 2.500 . 2.700 2.243 2.183 2.422 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
520 1 54 THR HA 1 55 VAL QG 4.000 . 5.500 3.549 3.029 3.672 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
521 1 54 THR HB 1 55 VAL H 4.000 . 5.000 4.248 3.547 4.321 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
522 1 54 THR MG 1 55 VAL H 4.000 . 5.000 3.362 2.118 3.635 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
523 1 55 VAL H 1 55 VAL HA 3.000 . 3.300 2.970 2.930 3.001 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
524 1 55 VAL H 1 55 VAL HB 4.000 . 5.000 3.015 2.875 3.520 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
525 1 55 VAL H 1 55 VAL QG 3.000 . 3.800 1.882 1.825 2.329 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
526 1 55 VAL HA 1 56 THR H 2.500 . 2.700 2.196 2.119 2.303 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
527 1 55 VAL HB 1 56 THR H 4.000 . 5.000 4.313 3.707 4.545 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
528 1 55 VAL QG 1 56 THR H 4.000 . 5.500 2.975 2.172 3.479 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
529 1 56 THR H 1 56 THR HB 3.000 . 3.300 2.336 1.969 3.225 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
530 1 56 THR H 1 56 THR MG 4.000 . 5.000 3.104 2.218 3.586 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
531 1 56 THR HA 1 56 THR HB 3.000 . 3.300 2.851 2.539 3.012 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
532 1 56 THR HA 1 57 GLU H 2.500 . 2.700 2.530 2.231 2.792 0.092 11 0 "[ . 1 . 2 . 3 . 4 . ]" 1
533 1 56 THR HB 1 57 GLU H 4.000 . 5.000 4.034 3.646 4.725 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
534 1 56 THR MG 1 57 GLU H 4.000 . 5.000 2.458 1.894 4.144 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
535 1 57 GLU H 1 57 GLU HA 3.000 . 3.300 2.975 2.807 3.007 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
536 1 57 GLU H 1 57 GLU QB 3.000 . 3.300 2.413 2.057 2.594 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
537 1 57 GLU H 1 57 GLU QG 4.000 . 5.000 4.052 3.186 4.210 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 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 42
_Distance_constraint_stats_list.Viol_count 470
_Distance_constraint_stats_list.Viol_total 764.891
_Distance_constraint_stats_list.Viol_max 0.151
_Distance_constraint_stats_list.Viol_rms 0.0201
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.0346
_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 4 PHE 0.232 0.096 46 0 "[ . 1 . 2 . 3 . 4 . ]"
1 5 LYS 0.519 0.032 20 0 "[ . 1 . 2 . 3 . 4 . ]"
1 7 ILE 2.286 0.130 41 0 "[ . 1 . 2 . 3 . 4 . ]"
1 8 ILE 1.868 0.151 16 0 "[ . 1 . 2 . 3 . 4 . ]"
1 9 ASN 0.185 0.060 45 0 "[ . 1 . 2 . 3 . 4 . ]"
1 15 GLY 1.868 0.151 16 0 "[ . 1 . 2 . 3 . 4 . ]"
1 19 ILE 0.232 0.096 46 0 "[ . 1 . 2 . 3 . 4 . ]"
1 23 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 25 ALA 0.335 0.028 34 0 "[ . 1 . 2 . 3 . 4 . ]"
1 26 GLU 0.001 0.001 40 0 "[ . 1 . 2 . 3 . 4 . ]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 28 GLU 0.032 0.019 24 0 "[ . 1 . 2 . 3 . 4 . ]"
1 29 LYS 4.272 0.129 10 0 "[ . 1 . 2 . 3 . 4 . ]"
1 30 ILE 0.001 0.001 40 0 "[ . 1 . 2 . 3 . 4 . ]"
1 32 LYS 0.032 0.019 24 0 "[ . 1 . 2 . 3 . 4 . ]"
1 33 GLN 3.937 0.129 10 0 "[ . 1 . 2 . 3 . 4 . ]"
1 35 ALA 0.257 0.028 44 0 "[ . 1 . 2 . 3 . 4 . ]"
1 40 ILE 0.257 0.028 44 0 "[ . 1 . 2 . 3 . 4 . ]"
1 43 GLU 2.512 0.123 40 0 "[ . 1 . 2 . 3 . 4 . ]"
1 45 THR 1.253 0.116 41 0 "[ . 1 . 2 . 3 . 4 . ]"
1 47 ASP 2.856 0.060 37 0 "[ . 1 . 2 . 3 . 4 . ]"
1 50 THR 1.535 0.053 29 0 "[ . 1 . 2 . 3 . 4 . ]"
1 51 LYS 0.046 0.021 31 0 "[ . 1 . 2 . 3 . 4 . ]"
1 52 THR 1.321 0.060 37 0 "[ . 1 . 2 . 3 . 4 . ]"
1 53 PHE 1.051 0.051 27 0 "[ . 1 . 2 . 3 . 4 . ]"
1 54 THR 1.253 0.116 41 0 "[ . 1 . 2 . 3 . 4 . ]"
1 55 VAL 1.893 0.130 41 0 "[ . 1 . 2 . 3 . 4 . ]"
1 56 THR 2.512 0.123 40 0 "[ . 1 . 2 . 3 . 4 . ]"
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 45 THR O 1 54 THR H 2.000 . 2.400 2.392 2.087 2.451 0.051 35 0 "[ . 1 . 2 . 3 . 4 . ]" 2
2 1 45 THR O 1 54 THR N 3.000 2.500 3.400 2.760 2.718 2.868 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
3 1 5 LYS O 1 53 PHE H 2.000 . 2.400 2.326 1.915 2.432 0.032 20 0 "[ . 1 . 2 . 3 . 4 . ]" 2
4 1 5 LYS O 1 53 PHE N 3.000 2.500 3.400 3.278 2.802 3.404 0.004 26 0 "[ . 1 . 2 . 3 . 4 . ]" 2
5 1 5 LYS H 1 51 LYS O 2.000 . 2.400 2.212 1.966 2.421 0.021 31 0 "[ . 1 . 2 . 3 . 4 . ]" 2
6 1 5 LYS N 1 51 LYS O 3.000 2.500 3.400 3.144 2.828 3.375 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
7 1 45 THR H 1 54 THR O 2.000 . 2.400 2.376 2.181 2.516 0.116 41 0 "[ . 1 . 2 . 3 . 4 . ]" 2
8 1 45 THR N 1 54 THR O 3.000 2.500 3.400 3.111 2.979 3.400 . 41 0 "[ . 1 . 2 . 3 . 4 . ]" 2
9 1 7 ILE H 1 53 PHE O 2.000 . 2.400 2.367 1.940 2.451 0.051 27 0 "[ . 1 . 2 . 3 . 4 . ]" 2
10 1 7 ILE N 1 53 PHE O 3.000 2.500 3.400 3.305 2.906 3.422 0.022 27 0 "[ . 1 . 2 . 3 . 4 . ]" 2
11 1 47 ASP O 1 52 THR H 2.000 . 2.400 2.428 2.403 2.460 0.060 37 0 "[ . 1 . 2 . 3 . 4 . ]" 2
12 1 47 ASP O 1 52 THR N 3.000 2.500 3.400 3.268 3.243 3.292 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
13 1 25 ALA O 1 29 LYS H 2.000 . 2.400 2.376 2.181 2.428 0.028 34 0 "[ . 1 . 2 . 3 . 4 . ]" 2
14 1 25 ALA O 1 29 LYS N 3.000 2.500 3.400 3.255 3.069 3.323 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
15 1 26 GLU O 1 30 ILE H 2.000 . 2.400 1.843 1.699 1.982 0.001 40 0 "[ . 1 . 2 . 3 . 4 . ]" 2
16 1 26 GLU O 1 30 ILE N 3.000 2.500 3.400 2.813 2.672 2.916 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
17 1 23 ASP O 1 27 ALA H 2.000 . 2.400 2.196 2.080 2.388 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
18 1 23 ASP O 1 27 ALA N 3.000 2.500 3.400 3.162 3.063 3.346 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
19 1 47 ASP H 1 52 THR O 2.000 . 2.400 2.015 1.721 2.417 0.017 43 0 "[ . 1 . 2 . 3 . 4 . ]" 2
20 1 47 ASP N 1 52 THR O 3.000 2.500 3.400 2.726 2.584 3.244 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
21 1 28 GLU O 1 32 LYS H 2.000 . 2.400 1.742 1.681 1.848 0.019 24 0 "[ . 1 . 2 . 3 . 4 . ]" 2
22 1 28 GLU O 1 32 LYS N 3.000 2.500 3.400 2.573 2.535 2.664 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
23 1 8 ILE H 1 15 GLY O 2.000 . 2.400 2.428 2.232 2.551 0.151 16 0 "[ . 1 . 2 . 3 . 4 . ]" 2
24 1 8 ILE N 1 15 GLY O 3.000 2.500 3.400 3.289 3.163 3.408 0.008 8 0 "[ . 1 . 2 . 3 . 4 . ]" 2
25 1 43 GLU O 1 56 THR H 2.000 . 2.400 2.222 1.678 2.523 0.123 40 0 "[ . 1 . 2 . 3 . 4 . ]" 2
26 1 43 GLU O 1 56 THR N 3.000 2.500 3.400 3.070 2.591 3.381 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
27 1 7 ILE O 1 55 VAL H 2.000 . 2.400 2.432 2.293 2.530 0.130 41 0 "[ . 1 . 2 . 3 . 4 . ]" 2
28 1 7 ILE O 1 55 VAL N 3.000 2.500 3.400 3.239 3.133 3.353 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
29 1 4 PHE H 1 19 ILE O 2.000 . 2.400 1.985 1.728 2.496 0.096 46 0 "[ . 1 . 2 . 3 . 4 . ]" 2
30 1 4 PHE N 1 19 ILE O 3.000 2.500 3.400 2.738 2.580 3.341 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
31 1 9 ASN H 1 55 VAL O 2.000 . 2.400 2.155 1.683 2.460 0.060 45 0 "[ . 1 . 2 . 3 . 4 . ]" 2
32 1 9 ASN N 1 55 VAL O 3.000 2.500 3.400 2.959 2.556 3.338 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
33 1 47 ASP O 1 51 LYS H 2.000 . 2.400 2.026 1.990 2.115 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
34 1 47 ASP O 1 51 LYS N 3.000 2.500 3.400 2.609 2.575 2.664 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
35 1 29 LYS O 1 33 GLN H 2.000 . 2.400 2.484 2.458 2.529 0.129 10 0 "[ . 1 . 2 . 3 . 4 . ]" 2
36 1 29 LYS O 1 33 GLN N 3.000 2.500 3.400 2.896 2.775 2.985 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
37 1 35 ALA O 1 40 ILE H 2.000 . 2.400 1.877 1.672 2.419 0.028 44 0 "[ . 1 . 2 . 3 . 4 . ]" 2
38 1 35 ALA O 1 40 ILE N 3.000 2.500 3.400 2.753 2.586 3.151 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
39 1 43 GLU H 1 56 THR O 2.000 . 2.400 2.383 1.819 2.456 0.056 43 0 "[ . 1 . 2 . 3 . 4 . ]" 2
40 1 43 GLU N 1 56 THR O 3.000 2.500 3.400 3.130 2.703 3.278 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
41 1 47 ASP O 1 50 THR H 2.000 . 2.400 2.433 2.416 2.453 0.053 29 0 "[ . 1 . 2 . 3 . 4 . ]" 2
42 1 47 ASP O 1 50 THR N 3.000 2.500 3.400 3.258 3.213 3.313 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 2
stop_
save_
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