NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384988 |
1ksr   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ksr
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 76
_Distance_constraint_stats_list.Viol_count 636
_Distance_constraint_stats_list.Viol_total 2822.240
_Distance_constraint_stats_list.Viol_max 1.233
_Distance_constraint_stats_list.Viol_rms 0.2000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0928
_Distance_constraint_stats_list.Viol_average_violations_only 0.2219
_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 6 SER 1.872 0.183 16 0 "[ . 1 . 2]"
1 7 TYR 5.505 0.304 9 0 "[ . 1 . 2]"
1 8 ALA 1.652 0.132 7 0 "[ . 1 . 2]"
1 9 GLU 0.649 0.107 7 0 "[ . 1 . 2]"
1 10 GLY 5.051 0.267 10 0 "[ . 1 . 2]"
1 12 GLY 31.328 1.014 9 20 [********+*-*********]
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 SER 10.598 0.342 12 0 "[ . 1 . 2]"
1 23 LYS 15.179 0.663 15 20 [**********-***+*****]
1 24 PHE 26.653 1.014 9 20 [********+*********-*]
1 25 LYS 0.141 0.070 19 0 "[ . 1 . 2]"
1 26 ILE 5.365 0.231 13 0 "[ . 1 . 2]"
1 27 HIS 8.581 0.304 9 0 "[ . 1 . 2]"
1 28 ALA 1.902 0.183 16 0 "[ . 1 . 2]"
1 29 VAL 0.879 0.115 15 0 "[ . 1 . 2]"
1 43 PHE 6.270 0.866 16 8 "[* * .- 1* * *+ * 2]"
1 44 VAL 1.252 0.128 20 0 "[ . 1 . 2]"
1 45 VAL 22.395 1.233 17 18 "[* **.**-********+***]"
1 46 THR 0.287 0.060 13 0 "[ . 1 . 2]"
1 47 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLU 1.844 0.150 14 0 "[ . 1 . 2]"
1 49 GLY 15.907 0.859 12 19 "[*******-***+*** ****]"
1 56 VAL 8.917 0.354 10 0 "[ . 1 . 2]"
1 57 MET 5.760 0.213 4 0 "[ . 1 . 2]"
1 58 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 ASP 0.876 0.094 14 0 "[ . 1 . 2]"
1 60 ASN 0.368 0.100 20 0 "[ . 1 . 2]"
1 64 THR 1.026 0.106 2 0 "[ . 1 . 2]"
1 65 TYR 7.268 0.231 13 0 "[ . 1 . 2]"
1 66 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 VAL 4.302 0.197 10 0 "[ . 1 . 2]"
1 68 GLU 6.918 0.213 4 0 "[ . 1 . 2]"
1 69 PHE 17.236 0.354 10 0 "[ . 1 . 2]"
1 70 GLU 2.414 0.165 4 0 "[ . 1 . 2]"
1 74 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 GLY 0.098 0.043 9 0 "[ . 1 . 2]"
1 76 ASP 1.769 0.132 4 0 "[ . 1 . 2]"
1 77 TYR 20.183 0.859 12 19 "[*******-***+*** ****]"
1 78 VAL 1.844 0.150 14 0 "[ . 1 . 2]"
1 79 ILE 1.795 0.265 12 0 "[ . 1 . 2]"
1 80 ASN 0.287 0.060 13 0 "[ . 1 . 2]"
1 81 LEU 28.652 1.233 17 18 "[* **.-**********+***]"
1 82 THR 1.252 0.128 20 0 "[ . 1 . 2]"
1 83 LEU 0.013 0.013 20 0 "[ . 1 . 2]"
1 93 LYS 1.795 0.265 12 0 "[ . 1 . 2]"
1 94 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 VAL 4.275 0.260 3 0 "[ . 1 . 2]"
1 96 THR 1.751 0.132 4 0 "[ . 1 . 2]"
1 97 VAL 0.019 0.016 4 0 "[ . 1 . 2]"
1 98 LYS 0.098 0.043 9 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 7 TYR H 1 28 ALA HA 3.200 2.900 3.600 3.421 3.100 3.576 . 0 0 "[ . 1 . 2]" 1
2 1 9 GLU H 1 26 ILE HA 2.800 2.500 3.200 3.189 3.017 3.307 0.107 7 0 "[ . 1 . 2]" 1
3 1 13 LEU H 1 22 SER HA 3.200 2.900 3.600 3.130 2.973 3.225 . 0 0 "[ . 1 . 2]" 1
4 1 9 GLU H 1 24 PHE QD 3.500 3.100 6.100 5.482 5.311 5.615 . 0 0 "[ . 1 . 2]" 1
5 1 12 GLY H 1 24 PHE QD 3.500 3.100 6.100 2.143 2.086 2.180 1.014 9 20 [********+*********-*] 1
6 1 12 GLY QA 1 23 LYS H 2.600 2.300 4.000 1.692 1.637 1.724 0.663 15 20 [**********-***+*****] 1
7 1 10 GLY QA 1 25 LYS H 3.200 2.800 4.800 2.837 2.730 2.922 0.070 19 0 "[ . 1 . 2]" 1
8 1 8 ALA HA 1 27 HIS H 3.200 2.900 3.600 3.114 2.900 3.301 . 0 0 "[ . 1 . 2]" 1
9 1 6 SER HA 1 29 VAL H 2.800 2.500 3.200 3.088 2.909 3.204 0.004 11 0 "[ . 1 . 2]" 1
10 1 7 TYR H 1 27 HIS H 4.200 3.600 5.000 3.369 3.296 3.465 0.304 9 0 "[ . 1 . 2]" 1
11 1 7 TYR H 1 29 VAL H 4.200 3.600 4.800 4.818 4.644 4.915 0.115 15 0 "[ . 1 . 2]" 1
12 1 12 GLY QA 1 22 SER HA 2.300 . 3.700 2.120 1.977 2.237 0.023 15 0 "[ . 1 . 2]" 1
13 1 10 GLY QA 1 24 PHE HA 2.300 . 3.700 1.754 1.733 1.778 0.267 10 0 "[ . 1 . 2]" 1
14 1 8 ALA HA 1 26 ILE HA 2.300 . 2.700 1.917 1.868 1.994 0.132 7 0 "[ . 1 . 2]" 1
15 1 6 SER HA 1 28 ALA HA 2.500 2.200 2.900 2.107 2.017 2.159 0.183 16 0 "[ . 1 . 2]" 1
16 1 9 GLU HA 1 24 PHE QD 3.000 2.600 5.600 5.140 4.936 5.235 . 0 0 "[ . 1 . 2]" 1
17 1 22 SER H 1 70 GLU HA 2.800 2.500 3.200 3.321 3.286 3.365 0.165 4 0 "[ . 1 . 2]" 1
18 1 24 PHE H 1 68 GLU HA 3.200 2.800 3.800 3.851 3.818 3.909 0.109 11 0 "[ . 1 . 2]" 1
19 1 26 ILE H 1 66 ASP HA 3.200 2.800 3.800 3.347 3.055 3.513 . 0 0 "[ . 1 . 2]" 1
20 1 28 ALA H 1 64 THR HA 3.200 2.800 3.800 3.474 3.302 3.834 0.034 7 0 "[ . 1 . 2]" 1
21 1 27 HIS HA 1 64 THR HA 2.800 2.500 3.200 2.463 2.394 2.663 0.106 2 0 "[ . 1 . 2]" 1
22 1 23 LYS HA 1 68 GLU HA 2.300 . 2.700 2.299 2.229 2.421 . 0 0 "[ . 1 . 2]" 1
23 1 25 LYS HA 1 66 ASP HA 2.300 . 2.700 2.331 2.160 2.403 . 0 0 "[ . 1 . 2]" 1
24 1 22 SER HA 1 69 PHE QD . 3.400 5.800 4.885 4.739 4.969 . 0 0 "[ . 1 . 2]" 1
25 1 22 SER HA 1 69 PHE QE . 3.400 5.800 4.221 4.085 4.323 . 0 0 "[ . 1 . 2]" 1
26 1 22 SER HA 1 69 PHE HZ 4.500 4.100 5.100 5.389 5.344 5.442 0.342 12 0 "[ . 1 . 2]" 1
27 1 26 ILE H 1 65 TYR QD 3.500 3.100 6.100 4.650 4.323 5.183 . 0 0 "[ . 1 . 2]" 1
28 1 26 ILE H 1 65 TYR QE 4.500 3.900 7.300 6.715 6.528 6.948 . 0 0 "[ . 1 . 2]" 1
29 1 26 ILE MD 1 65 TYR QD 4.000 3.400 6.500 3.815 3.246 4.284 0.154 15 0 "[ . 1 . 2]" 1
30 1 23 LYS QD 1 68 GLU HA 3.000 2.600 5.600 4.649 3.966 5.047 . 0 0 "[ . 1 . 2]" 1
31 1 44 VAL H 1 83 LEU HA 3.200 2.800 3.800 3.619 3.477 3.798 . 0 0 "[ . 1 . 2]" 1
32 1 46 THR H 1 81 LEU HA 3.200 2.800 3.800 3.464 3.376 3.533 . 0 0 "[ . 1 . 2]" 1
33 1 48 GLU H 1 79 ILE HA 3.500 3.100 4.100 3.889 3.680 3.996 . 0 0 "[ . 1 . 2]" 1
34 1 49 GLY QA 1 77 TYR HA 3.800 3.200 5.600 3.031 2.894 3.087 0.306 17 0 "[ . 1 . 2]" 1
35 1 47 ILE HA 1 79 ILE HA 2.300 2.200 2.700 2.467 2.252 2.543 . 0 0 "[ . 1 . 2]" 1
36 1 45 VAL HA 1 81 LEU HA 2.300 . 2.700 1.939 1.860 1.997 0.140 10 0 "[ . 1 . 2]" 1
37 1 43 PHE HA 1 83 LEU HA 2.300 . 2.700 2.585 2.490 2.713 0.013 20 0 "[ . 1 . 2]" 1
38 1 49 GLY QA 1 77 TYR QE 4.200 3.600 8.000 4.274 3.908 4.563 . 0 0 "[ . 1 . 2]" 1
39 1 49 GLY QA 1 77 TYR QD 4.200 3.600 8.000 2.974 2.741 3.137 0.859 12 19 "[*******-***+*** ****]" 1
40 1 43 PHE QD 1 81 LEU QD 3.200 2.800 7.800 2.735 1.934 3.670 0.866 16 8 "[* * .- 1* * *+ * 2]" 1
41 1 45 VAL QG 1 81 LEU QD 3.200 2.800 7.800 1.742 1.567 2.479 1.233 17 18 "[* **.**-********+***]" 1
42 1 56 VAL H 1 69 PHE HA 4.200 3.600 5.000 5.303 5.273 5.354 0.354 10 0 "[ . 1 . 2]" 1
43 1 58 VAL H 1 67 VAL HA 3.200 2.800 3.800 2.887 2.813 3.001 . 0 0 "[ . 1 . 2]" 1
44 1 60 ASN H 1 65 TYR HA 2.800 2.500 3.100 2.576 2.400 2.847 0.100 20 0 "[ . 1 . 2]" 1
45 1 57 MET HA 1 68 GLU H 2.800 2.500 3.200 3.352 3.307 3.413 0.213 4 0 "[ . 1 . 2]" 1
46 1 59 ASP HA 1 66 ASP H 3.200 2.800 3.800 3.379 3.268 3.509 . 0 0 "[ . 1 . 2]" 1
47 1 58 VAL H 1 66 ASP H 3.300 2.900 3.900 3.586 3.435 3.769 . 0 0 "[ . 1 . 2]" 1
48 1 56 VAL H 1 68 GLU H 3.800 3.400 4.400 4.543 4.511 4.585 0.185 8 0 "[ . 1 . 2]" 1
49 1 57 MET HA 1 67 VAL HA 2.300 2.200 2.700 2.064 2.003 2.097 0.197 10 0 "[ . 1 . 2]" 1
50 1 59 ASP HA 1 65 TYR HA . 2.800 3.100 2.771 2.706 2.961 0.094 14 0 "[ . 1 . 2]" 1
51 1 59 ASP H 1 65 TYR QD 4.200 3.600 7.000 4.557 4.081 5.458 . 0 0 "[ . 1 . 2]" 1
52 1 59 ASP H 1 65 TYR QE 4.200 3.600 7.000 5.460 4.876 6.489 . 0 0 "[ . 1 . 2]" 1
53 1 23 LYS HA 1 69 PHE H 3.200 2.800 3.800 3.951 3.846 4.056 0.256 14 0 "[ . 1 . 2]" 1
54 1 25 LYS HA 1 67 VAL H 4.200 3.600 5.000 3.798 3.670 3.888 . 0 0 "[ . 1 . 2]" 1
55 1 27 HIS HA 1 65 TYR H 3.200 2.800 3.800 3.948 3.888 3.993 0.193 17 0 "[ . 1 . 2]" 1
56 1 26 ILE H 1 65 TYR H 3.000 2.600 3.600 2.472 2.369 2.854 0.231 13 0 "[ . 1 . 2]" 1
57 1 24 PHE H 1 67 VAL H 3.300 2.900 3.900 2.821 2.742 2.869 0.158 1 0 "[ . 1 . 2]" 1
58 1 22 SER H 1 69 PHE H 3.000 2.600 3.600 3.719 3.627 3.778 0.178 20 0 "[ . 1 . 2]" 1
59 1 49 GLY QA 1 78 VAL H 3.200 2.800 4.800 3.663 3.516 3.775 . 0 0 "[ . 1 . 2]" 1
60 1 47 ILE HA 1 80 ASN H 3.200 2.800 3.800 3.490 3.343 3.587 . 0 0 "[ . 1 . 2]" 1
61 1 45 VAL HA 1 82 THR H 3.200 2.800 3.800 3.084 2.908 3.305 . 0 0 "[ . 1 . 2]" 1
62 1 48 GLU H 1 78 VAL H 3.300 3.000 3.700 2.908 2.850 2.988 0.150 14 0 "[ . 1 . 2]" 1
63 1 46 THR H 1 80 ASN H 3.300 3.000 3.700 3.002 2.940 3.092 0.060 13 0 "[ . 1 . 2]" 1
64 1 44 VAL H 1 82 THR H 3.300 3.000 3.700 2.956 2.872 3.255 0.128 20 0 "[ . 1 . 2]" 1
65 1 75 GLY H 1 98 LYS HA 4.200 3.600 5.000 3.812 3.557 4.113 0.043 9 0 "[ . 1 . 2]" 1
66 1 79 ILE H 1 94 THR HA 3.200 2.800 3.800 3.372 3.275 3.469 . 0 0 "[ . 1 . 2]" 1
67 1 78 VAL HA 1 95 VAL H 3.200 2.800 3.800 3.540 3.475 3.585 . 0 0 "[ . 1 . 2]" 1
68 1 76 ASP HA 1 97 VAL H 2.600 2.300 3.200 2.394 2.284 2.571 0.016 4 0 "[ . 1 . 2]" 1
69 1 77 TYR H 1 95 VAL H 3.500 3.100 4.100 2.886 2.840 2.924 0.260 3 0 "[ . 1 . 2]" 1
70 1 75 GLY H 1 97 VAL H 3.200 2.800 3.800 3.621 3.454 3.734 . 0 0 "[ . 1 . 2]" 1
71 1 79 ILE H 1 93 LYS H 3.200 2.800 3.800 3.890 3.804 4.065 0.265 12 0 "[ . 1 . 2]" 1
72 1 78 VAL HA 1 94 THR HA 2.300 . 2.700 2.236 2.151 2.278 . 0 0 "[ . 1 . 2]" 1
73 1 76 ASP HA 1 96 THR HA 2.300 . 2.700 1.912 1.868 1.966 0.132 4 0 "[ . 1 . 2]" 1
74 1 74 ALA HA 1 98 LYS HA 3.200 2.800 3.800 3.326 2.889 3.736 . 0 0 "[ . 1 . 2]" 1
75 1 77 TYR QE 1 97 VAL H 4.000 3.400 6.800 4.803 4.615 4.984 . 0 0 "[ . 1 . 2]" 1
76 1 77 TYR QD 1 97 VAL H 3.500 3.100 6.100 5.237 5.017 5.482 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 731
_Distance_constraint_stats_list.Viol_count 4840
_Distance_constraint_stats_list.Viol_total 41211.742
_Distance_constraint_stats_list.Viol_max 2.198
_Distance_constraint_stats_list.Viol_rms 0.3082
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1409
_Distance_constraint_stats_list.Viol_average_violations_only 0.4257
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 31.431 0.953 17 18 [********-1****.*+***]
1 2 ASP 23.208 0.743 3 11 "[**+-**** 1 * *. * 2]"
1 4 GLU 4.210 0.260 9 0 "[ . 1 . 2]"
1 5 LYS 3.302 0.260 9 0 "[ . 1 . 2]"
1 6 SER 23.443 1.064 9 20 [**-*****+***********]
1 7 TYR 17.152 1.158 4 12 "[** +-*** * * *** 2]"
1 8 ALA 84.391 1.040 3 20 [**+-****************]
1 9 GLU 0.161 0.114 10 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 1.745 0.143 3 0 "[ . 1 . 2]"
1 13 LEU 64.192 1.370 12 20 [***********+*-******]
1 14 ASP 34.331 1.158 13 18 "[*-* ********+**** **]"
1 15 GLY 28.479 0.985 2 20 [*+*****-************]
1 16 GLY 44.172 0.975 8 20 [*******+**-*********]
1 17 GLU 27.648 0.989 15 20 [***********-**+*****]
1 18 CYS 109.288 1.436 13 20 [************+****-**]
1 19 PHE 32.067 1.372 6 13 "[* ***+ * 1-***. ***]"
1 20 GLN 0.157 0.047 18 0 "[ . 1 . 2]"
1 22 SER 63.215 1.862 15 20 [*************-+*****]
1 23 LYS 19.714 0.905 11 18 "[******-**1+***** ***]"
1 24 PHE 53.913 1.572 10 20 [*********+***-******]
1 25 LYS 0.626 0.075 17 0 "[ . 1 . 2]"
1 26 ILE 84.386 1.431 1 20 [+*-*****************]
1 27 HIS 62.360 1.451 6 20 [*****+*********-****]
1 28 ALA 148.461 2.198 4 20 [**-+****************]
1 29 VAL 20.795 1.158 4 9 "[** +-* * * *.* 2]"
1 30 ASP 28.792 0.953 17 17 "[* ******-1****.*+***]"
1 32 ASP 9.759 0.323 9 0 "[ . 1 . 2]"
1 33 GLY 8.355 0.397 9 0 "[ . 1 . 2]"
1 34 VAL 36.583 1.273 17 19 "[*************-* +***]"
1 35 HIS 103.808 2.198 4 20 [***+******-*********]
1 36 ARG 9.052 0.545 16 1 "[ . 1 .+ 2]"
1 37 THR 7.847 0.323 9 0 "[ . 1 . 2]"
1 38 ASP 4.232 0.201 7 0 "[ . 1 . 2]"
1 39 GLY 11.282 0.697 10 3 "[ *. -+ . 2]"
1 40 GLY 21.278 0.697 10 13 "[ -*.****+ **** * *]"
1 41 ASP 53.946 1.505 15 20 [**-***********+*****]
1 42 GLY 6.131 0.343 16 0 "[ . 1 . 2]"
1 43 PHE 151.281 1.410 10 20 [-********+**********]
1 44 VAL 0.525 0.243 20 0 "[ . 1 . 2]"
1 45 VAL 75.071 1.257 5 20 [****+********-******]
1 46 THR 44.304 1.740 11 18 "[******* **+***** -**]"
1 47 ILE 52.101 0.874 3 20 [**+*-***************]
1 48 GLU 24.589 0.735 14 20 [***-*********+******]
1 49 GLY 0.913 0.067 5 0 "[ . 1 . 2]"
1 51 ALA 18.928 0.693 20 20 [***********-*******+]
1 52 PRO 18.015 0.693 20 20 [***********-*******+]
1 53 VAL 17.371 1.417 15 6 "[ * . *1 * -+ *2]"
1 54 ASP 9.638 0.565 14 1 "[ . 1 +. 2]"
1 56 VAL 11.264 0.261 10 0 "[ . 1 . 2]"
1 57 MET 72.248 1.720 11 20 [**********+*-*******]
1 58 VAL 10.003 0.245 10 0 "[ . 1 . 2]"
1 59 ASP 50.755 1.659 8 16 "[ **-.* +******.*****]"
1 60 ASN 25.316 1.485 9 9 "[* *-* * +* * * 2]"
1 61 GLY 16.435 0.624 4 1 "[ +. 1 . 2]"
1 62 ASP 13.248 0.654 13 3 "[ *-. 1 + . 2]"
1 63 GLY 6.026 0.982 8 2 "[ . -+ 1 . 2]"
1 64 THR 67.805 1.451 6 20 [*****+*********-****]
1 65 TYR 160.120 1.659 8 20 [**-****+************]
1 66 ASP 2.149 0.367 10 0 "[ . 1 . 2]"
1 67 VAL 138.234 1.720 11 20 [**********+*-*******]
1 68 GLU 35.976 0.905 11 18 "[******-**1+***** ***]"
1 69 PHE 122.051 1.862 15 20 [****-*********+*****]
1 70 GLU 20.274 1.417 15 6 "[ * . *1 - *+ *2]"
1 72 LYS 19.805 0.711 17 12 "[* *** *1** -* +* *]"
1 73 GLU 29.557 0.954 5 20 [****+********-******]
1 74 ALA 36.685 0.954 5 20 [****+*-*************]
1 75 GLY 19.644 1.068 19 20 [******************+-]
1 76 ASP 51.745 1.624 16 20 [***************+-***]
1 77 TYR 106.342 1.144 9 20 [**-*****+***********]
1 78 VAL 69.074 0.993 3 20 [**+-****************]
1 79 ILE 26.600 0.919 15 10 "[*- *.** 1* * + * *2]"
1 80 ASN 76.210 1.817 7 20 [******+**********-**]
1 81 LEU 158.172 1.851 5 20 [****+****-**********]
1 82 THR 79.571 1.518 8 20 [-******+************]
1 83 LEU 123.679 2.056 19 20 [******-***********+*]
1 84 ASP 8.370 0.270 9 0 "[ . 1 . 2]"
1 85 GLY 6.178 0.180 17 0 "[ . 1 . 2]"
1 86 ASP 45.265 0.725 19 13 "[- ****** ** ** *+2]"
1 87 ASN 10.442 0.568 19 3 "[ . * - . +2]"
1 88 VAL 125.855 1.851 5 20 [****+*****-*********]
1 89 ASN 26.066 1.067 16 20 [***************+-***]
1 90 GLY 12.882 0.394 8 0 "[ . 1 . 2]"
1 91 PHE 149.911 1.817 7 20 [******+**-**********]
1 93 LYS 2.655 0.196 3 0 "[ . 1 . 2]"
1 94 THR 59.850 1.146 10 20 [-********+**********]
1 95 VAL 162.165 1.370 12 20 [**-********+********]
1 96 THR 40.112 1.624 16 20 [***************+-***]
1 97 VAL 165.712 1.216 10 20 [*********+-*********]
1 98 LYS 6.454 0.473 17 0 "[ . 1 . 2]"
1 100 ALA 53.620 1.436 13 20 [************+****-**]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 LYS HA 1 6 SER H 3.000 2.700 3.400 2.835 2.771 2.904 . 0 0 "[ . 1 . 2]" 2
2 1 6 SER HA 1 7 TYR H 2.500 2.200 2.900 2.192 2.169 2.212 0.031 1 0 "[ . 1 . 2]" 2
3 1 7 TYR HA 1 8 ALA H 2.300 . 2.700 2.236 2.193 2.266 . 0 0 "[ . 1 . 2]" 2
4 1 8 ALA HA 1 9 GLU H 2.300 . 2.700 2.223 2.207 2.238 . 0 0 "[ . 1 . 2]" 2
5 1 9 GLU HA 1 10 GLY H 2.300 . 2.700 2.226 2.211 2.247 . 0 0 "[ . 1 . 2]" 2
6 1 12 GLY QA 1 13 LEU H 2.300 . 3.700 2.283 2.194 2.303 . 0 0 "[ . 1 . 2]" 2
7 1 13 LEU HA 1 14 ASP H 2.800 2.500 3.200 3.333 3.278 3.439 0.239 13 0 "[ . 1 . 2]" 2
8 1 14 ASP HA 1 15 GLY H 3.000 2.600 3.600 3.413 3.392 3.437 . 0 0 "[ . 1 . 2]" 2
9 1 15 GLY QA 1 16 GLY H 2.300 . 3.700 2.092 2.083 2.107 . 0 0 "[ . 1 . 2]" 2
10 1 16 GLY QA 1 17 GLU H 2.300 . 3.700 2.499 2.286 2.608 . 0 0 "[ . 1 . 2]" 2
11 1 17 GLU HA 1 18 CYS H 2.300 . 2.700 2.179 2.145 2.214 . 0 0 "[ . 1 . 2]" 2
12 1 18 CYS HA 1 19 PHE H 3.000 2.600 3.600 3.451 3.427 3.474 . 0 0 "[ . 1 . 2]" 2
13 1 19 PHE HA 1 20 GLN H 3.000 2.600 3.600 3.127 3.067 3.192 . 0 0 "[ . 1 . 2]" 2
14 1 22 SER HA 1 23 LYS H 2.300 . 2.700 2.220 2.195 2.244 . 0 0 "[ . 1 . 2]" 2
15 1 23 LYS HA 1 24 PHE H 2.300 . 2.700 2.188 2.147 2.209 . 0 0 "[ . 1 . 2]" 2
16 1 24 PHE HA 1 25 LYS H 2.300 . 2.700 2.377 2.357 2.404 . 0 0 "[ . 1 . 2]" 2
17 1 25 LYS HA 1 26 ILE H 2.300 . 2.700 2.260 2.229 2.292 . 0 0 "[ . 1 . 2]" 2
18 1 26 ILE HA 1 27 HIS H 2.300 . 2.700 2.268 2.202 2.310 . 0 0 "[ . 1 . 2]" 2
19 1 27 HIS HA 1 28 ALA H 2.300 . 2.400 2.168 2.148 2.181 . 0 0 "[ . 1 . 2]" 2
20 1 28 ALA HA 1 29 VAL H 2.300 . 2.700 2.289 2.239 2.395 . 0 0 "[ . 1 . 2]" 2
21 1 29 VAL HA 1 30 ASP H 2.300 . 2.700 2.153 2.124 2.205 . 0 0 "[ . 1 . 2]" 2
22 1 32 ASP HA 1 33 GLY H 3.500 3.100 4.100 3.187 3.147 3.243 . 0 0 "[ . 1 . 2]" 2
23 1 33 GLY QA 1 34 VAL H 3.500 3.100 5.100 2.738 2.703 2.766 0.397 9 0 "[ . 1 . 2]" 2
24 1 34 VAL HA 1 35 HIS H 2.700 2.400 3.100 2.605 2.271 2.834 0.129 16 0 "[ . 1 . 2]" 2
25 1 35 HIS HA 1 36 ARG H 2.800 2.500 3.200 2.634 2.464 3.485 0.285 16 0 "[ . 1 . 2]" 2
26 1 36 ARG HA 1 37 THR H 2.800 2.500 3.200 2.523 2.398 2.826 0.102 6 0 "[ . 1 . 2]" 2
27 1 37 THR HA 1 38 ASP H 2.800 2.500 3.200 2.375 2.319 2.420 0.181 10 0 "[ . 1 . 2]" 2
28 1 38 ASP HA 1 39 GLY H 2.300 . 2.700 2.404 2.284 2.577 . 0 0 "[ . 1 . 2]" 2
29 1 39 GLY QA 1 40 GLY H 3.600 3.200 5.200 2.747 2.503 2.868 0.697 10 3 "[ *. -+ . 2]" 2
30 1 40 GLY QA 1 41 ASP H 3.500 3.100 5.100 2.585 2.410 2.793 0.690 16 13 "[ -*.***** ***+ * *]" 2
31 1 41 ASP HA 1 42 GLY H 2.300 . 2.700 2.219 2.203 2.254 . 0 0 "[ . 1 . 2]" 2
32 1 42 GLY QA 1 43 PHE H 3.000 2.700 4.400 2.502 2.379 2.591 0.321 2 0 "[ . 1 . 2]" 2
33 1 43 PHE HA 1 44 VAL H 2.300 . 2.700 2.183 2.140 2.285 . 0 0 "[ . 1 . 2]" 2
34 1 44 VAL HA 1 45 VAL H 2.300 . 2.700 2.177 2.154 2.197 . 0 0 "[ . 1 . 2]" 2
35 1 45 VAL HA 1 46 THR H 2.300 . 2.700 2.300 2.235 2.323 . 0 0 "[ . 1 . 2]" 2
36 1 46 THR HA 1 47 ILE H 2.300 . 2.700 2.149 2.128 2.192 . 0 0 "[ . 1 . 2]" 2
37 1 47 ILE HA 1 48 GLU H 2.300 . 2.700 2.352 2.333 2.380 . 0 0 "[ . 1 . 2]" 2
38 1 48 GLU HA 1 49 GLY H 2.300 . 2.700 2.281 2.229 2.324 . 0 0 "[ . 1 . 2]" 2
39 1 53 VAL HA 1 54 ASP H 3.000 2.600 3.600 2.465 2.411 2.499 0.189 14 0 "[ . 1 . 2]" 2
40 1 56 VAL HA 1 57 MET H 2.300 . 2.700 2.321 2.271 2.350 . 0 0 "[ . 1 . 2]" 2
41 1 57 MET HA 1 58 VAL H 2.300 . 2.700 2.198 2.172 2.223 . 0 0 "[ . 1 . 2]" 2
42 1 58 VAL HA 1 59 ASP H 2.800 2.500 3.200 2.354 2.335 2.368 0.165 9 0 "[ . 1 . 2]" 2
43 1 59 ASP HA 1 60 ASN H 2.300 . 2.700 2.221 2.202 2.236 . 0 0 "[ . 1 . 2]" 2
44 1 60 ASN HA 1 61 GLY H 3.300 2.900 3.900 3.446 3.328 3.551 . 0 0 "[ . 1 . 2]" 2
45 1 61 GLY QA 1 62 ASP H 3.500 3.200 4.900 2.917 2.801 2.947 0.399 15 0 "[ . 1 . 2]" 2
46 1 62 ASP HA 1 63 GLY H 2.800 2.500 3.200 2.956 2.837 3.062 . 0 0 "[ . 1 . 2]" 2
47 1 63 GLY QA 1 64 THR H 3.000 2.600 4.600 2.926 2.901 2.948 . 0 0 "[ . 1 . 2]" 2
48 1 64 THR HA 1 65 TYR H . 2.500 2.700 2.292 2.250 2.319 0.250 15 0 "[ . 1 . 2]" 2
49 1 65 TYR HA 1 66 ASP H 2.300 . 2.700 2.360 2.327 2.410 . 0 0 "[ . 1 . 2]" 2
50 1 66 ASP HA 1 67 VAL H 2.300 . 2.700 2.213 2.186 2.289 . 0 0 "[ . 1 . 2]" 2
51 1 67 VAL HA 1 68 GLU H 3.000 2.600 3.600 2.378 2.350 2.404 0.250 8 0 "[ . 1 . 2]" 2
52 1 68 GLU HA 1 69 PHE H 2.300 . 2.700 2.171 2.139 2.214 . 0 0 "[ . 1 . 2]" 2
53 1 69 PHE HA 1 70 GLU H 2.300 . 2.700 2.419 2.389 2.442 . 0 0 "[ . 1 . 2]" 2
54 1 72 LYS HA 1 73 GLU H 3.500 3.100 4.100 3.216 3.007 3.634 0.093 18 0 "[ . 1 . 2]" 2
55 1 73 GLU HA 1 74 ALA H 3.000 2.600 3.600 2.975 2.787 3.218 . 0 0 "[ . 1 . 2]" 2
56 1 74 ALA HA 1 75 GLY H 2.300 . 2.700 2.211 2.189 2.229 . 0 0 "[ . 1 . 2]" 2
57 1 75 GLY QA 1 76 ASP H 2.300 . 3.700 2.236 2.212 2.256 . 0 0 "[ . 1 . 2]" 2
58 1 76 ASP HA 1 77 TYR H 2.300 . 2.700 2.352 2.334 2.361 . 0 0 "[ . 1 . 2]" 2
59 1 77 TYR HA 1 78 VAL H 2.300 2.200 2.700 2.138 2.110 2.158 0.090 9 0 "[ . 1 . 2]" 2
60 1 78 VAL HA 1 79 ILE H 2.300 . 2.700 2.170 2.148 2.217 . 0 0 "[ . 1 . 2]" 2
61 1 79 ILE HA 1 80 ASN H 2.300 . 2.700 2.247 2.221 2.312 . 0 0 "[ . 1 . 2]" 2
62 1 80 ASN HA 1 81 LEU H 2.300 2.100 2.700 2.164 2.140 2.187 . 0 0 "[ . 1 . 2]" 2
63 1 81 LEU HA 1 82 THR H 2.300 . 2.700 2.179 2.142 2.219 . 0 0 "[ . 1 . 2]" 2
64 1 82 THR HA 1 83 LEU H 2.300 . 2.700 2.181 2.164 2.197 . 0 0 "[ . 1 . 2]" 2
65 1 83 LEU HA 1 84 ASP H 2.300 . 2.700 2.410 2.378 2.431 . 0 0 "[ . 1 . 2]" 2
66 1 84 ASP HA 1 85 GLY H 3.000 2.600 3.600 3.436 3.423 3.460 . 0 0 "[ . 1 . 2]" 2
67 1 85 GLY QA 1 86 ASP H 2.300 . 3.700 2.969 2.957 2.980 . 0 0 "[ . 1 . 2]" 2
68 1 86 ASP HA 1 87 ASN H 3.000 2.700 3.400 2.581 2.508 2.632 0.192 2 0 "[ . 1 . 2]" 2
69 1 87 ASN HA 1 88 VAL H 2.700 2.400 3.100 2.353 2.319 2.377 0.081 9 0 "[ . 1 . 2]" 2
70 1 88 VAL HA 1 89 ASN H 3.000 2.600 3.600 2.556 2.493 2.592 0.107 17 0 "[ . 1 . 2]" 2
71 1 89 ASN HA 1 90 GLY H . 2.600 2.900 3.035 2.985 3.102 0.202 19 0 "[ . 1 . 2]" 2
72 1 90 GLY QA 1 91 PHE H 3.500 3.200 4.900 2.886 2.806 2.918 0.394 8 0 "[ . 1 . 2]" 2
73 1 93 LYS HA 1 94 THR H 2.300 . 2.700 2.461 2.363 2.546 . 0 0 "[ . 1 . 2]" 2
74 1 94 THR HA 1 95 VAL H 2.300 . 2.700 2.158 2.139 2.181 . 0 0 "[ . 1 . 2]" 2
75 1 95 VAL HA 1 96 THR H 2.300 . 2.700 2.410 2.384 2.428 . 0 0 "[ . 1 . 2]" 2
76 1 96 THR HA 1 97 VAL H 2.300 . 2.700 2.152 2.125 2.197 . 0 0 "[ . 1 . 2]" 2
77 1 97 VAL HA 1 98 LYS H 2.300 . 2.700 2.261 2.228 2.318 . 0 0 "[ . 1 . 2]" 2
78 1 4 GLU H 1 5 LYS H 2.500 2.200 2.900 2.035 1.940 2.104 0.260 9 0 "[ . 1 . 2]" 2
79 1 5 LYS H 1 6 SER H 2.500 2.200 2.900 2.332 2.212 2.571 . 0 0 "[ . 1 . 2]" 2
80 1 6 SER H 1 7 TYR H 4.200 3.600 5.000 4.264 4.234 4.375 . 0 0 "[ . 1 . 2]" 2
81 1 7 TYR H 1 8 ALA H 4.200 3.600 5.000 4.423 4.385 4.480 . 0 0 "[ . 1 . 2]" 2
82 1 8 ALA H 1 9 GLU H 4.700 4.100 5.500 4.323 4.253 4.392 . 0 0 "[ . 1 . 2]" 2
83 1 9 GLU H 1 10 GLY H 4.700 4.100 5.500 4.367 4.320 4.396 . 0 0 "[ . 1 . 2]" 2
84 1 12 GLY H 1 13 LEU H 4.200 3.600 5.000 4.505 4.471 4.515 . 0 0 "[ . 1 . 2]" 2
85 1 13 LEU H 1 14 ASP H 2.800 2.500 3.200 2.608 2.507 2.878 . 0 0 "[ . 1 . 2]" 2
86 1 14 ASP H 1 15 GLY H 2.800 2.500 3.200 2.488 2.403 2.682 0.097 5 0 "[ . 1 . 2]" 2
87 1 15 GLY H 1 16 GLY H 4.200 3.600 5.000 4.551 4.512 4.579 . 0 0 "[ . 1 . 2]" 2
88 1 16 GLY H 1 17 GLU H 4.200 3.600 5.000 3.853 3.666 4.149 . 0 0 "[ . 1 . 2]" 2
89 1 17 GLU H 1 18 CYS H 4.200 3.600 5.000 4.448 4.390 4.536 . 0 0 "[ . 1 . 2]" 2
90 1 18 CYS H 1 19 PHE H 2.800 2.500 3.200 2.317 2.291 2.346 0.209 19 0 "[ . 1 . 2]" 2
91 1 19 PHE H 1 20 GLN H 2.800 2.500 3.200 2.601 2.570 2.630 . 0 0 "[ . 1 . 2]" 2
92 1 22 SER H 1 23 LYS H 4.200 3.600 5.000 4.274 4.240 4.293 . 0 0 "[ . 1 . 2]" 2
93 1 23 LYS H 1 24 PHE H 4.200 3.600 5.000 4.232 4.151 4.284 . 0 0 "[ . 1 . 2]" 2
94 1 24 PHE H 1 25 LYS H 4.200 3.600 5.000 4.441 4.431 4.451 . 0 0 "[ . 1 . 2]" 2
95 1 25 LYS H 1 26 ILE H 4.200 3.600 5.000 4.491 4.469 4.511 . 0 0 "[ . 1 . 2]" 2
96 1 26 ILE H 1 27 HIS H 4.200 3.600 5.000 4.523 4.493 4.539 . 0 0 "[ . 1 . 2]" 2
97 1 27 HIS H 1 28 ALA H . 3.600 4.100 4.112 4.036 4.231 0.131 17 0 "[ . 1 . 2]" 2
98 1 28 ALA H 1 29 VAL H 4.200 3.600 5.000 4.573 4.516 4.642 . 0 0 "[ . 1 . 2]" 2
99 1 29 VAL H 1 30 ASP H 4.200 3.600 5.000 4.239 3.987 4.365 . 0 0 "[ . 1 . 2]" 2
100 1 32 ASP H 1 33 GLY H 2.500 2.200 2.900 2.152 2.060 2.195 0.140 15 0 "[ . 1 . 2]" 2
101 1 33 GLY H 1 34 VAL H 2.600 2.300 3.000 2.335 2.274 2.416 0.026 16 0 "[ . 1 . 2]" 2
102 1 34 VAL H 1 35 HIS H 4.200 3.600 5.000 4.360 4.250 4.420 . 0 0 "[ . 1 . 2]" 2
103 1 35 HIS H 1 36 ARG H 4.000 3.400 4.800 3.375 3.077 3.571 0.323 16 0 "[ . 1 . 2]" 2
104 1 37 THR H 1 38 ASP H 4.200 3.600 5.000 3.548 3.486 3.611 0.114 18 0 "[ . 1 . 2]" 2
105 1 38 ASP H 1 39 GLY H 4.200 3.600 5.000 4.687 4.662 4.706 . 0 0 "[ . 1 . 2]" 2
106 1 39 GLY H 1 40 GLY H 3.800 3.200 4.600 3.123 3.029 3.170 0.171 19 0 "[ . 1 . 2]" 2
107 1 40 GLY H 1 41 ASP H 2.800 2.500 3.200 3.079 2.407 3.258 0.093 4 0 "[ . 1 . 2]" 2
108 1 41 ASP H 1 42 GLY H 4.200 3.600 5.000 4.456 4.284 4.599 . 0 0 "[ . 1 . 2]" 2
109 1 42 GLY H 1 43 PHE H 3.500 3.100 4.100 3.674 3.472 3.922 . 0 0 "[ . 1 . 2]" 2
110 1 43 PHE H 1 44 VAL H 4.200 3.600 5.000 4.343 4.097 4.458 . 0 0 "[ . 1 . 2]" 2
111 1 44 VAL H 1 45 VAL H 4.200 3.600 5.000 4.145 4.015 4.319 . 0 0 "[ . 1 . 2]" 2
112 1 45 VAL H 1 46 THR H 4.200 3.600 5.000 4.491 4.441 4.518 . 0 0 "[ . 1 . 2]" 2
113 1 46 THR H 1 47 ILE H 4.200 3.600 5.000 4.141 4.077 4.234 . 0 0 "[ . 1 . 2]" 2
114 1 47 ILE H 1 48 GLU H 4.200 3.600 5.000 4.481 4.456 4.495 . 0 0 "[ . 1 . 2]" 2
115 1 48 GLU H 1 49 GLY H 4.200 3.600 5.000 4.293 4.239 4.315 . 0 0 "[ . 1 . 2]" 2
116 1 53 VAL H 1 54 ASP H 4.200 3.600 5.000 3.860 3.651 4.032 . 0 0 "[ . 1 . 2]" 2
117 1 56 VAL H 1 57 MET H 3.000 2.600 3.600 3.793 3.723 3.861 0.261 10 0 "[ . 1 . 2]" 2
118 1 57 MET H 1 58 VAL H 4.000 3.400 4.800 4.344 4.320 4.378 . 0 0 "[ . 1 . 2]" 2
119 1 58 VAL H 1 59 ASP H 3.800 3.400 4.400 4.467 4.457 4.491 0.091 10 0 "[ . 1 . 2]" 2
120 1 59 ASP H 1 60 ASN H 4.200 3.600 5.000 4.405 4.310 4.500 . 0 0 "[ . 1 . 2]" 2
121 1 60 ASN H 1 61 GLY H 3.000 2.600 3.600 2.418 2.374 2.473 0.226 20 0 "[ . 1 . 2]" 2
122 1 61 GLY H 1 62 ASP H 2.800 2.500 3.200 2.504 2.329 2.681 0.171 15 0 "[ . 1 . 2]" 2
123 1 62 ASP H 1 63 GLY H 2.600 2.300 3.000 2.693 2.228 3.012 0.072 15 0 "[ . 1 . 2]" 2
124 1 63 GLY H 1 64 THR H 2.600 2.300 3.000 2.651 2.572 2.723 . 0 0 "[ . 1 . 2]" 2
125 1 64 THR H 1 65 TYR H 4.200 3.600 5.000 4.417 4.155 4.474 . 0 0 "[ . 1 . 2]" 2
126 1 65 TYR H 1 66 ASP H 4.200 3.600 5.000 4.528 4.500 4.597 . 0 0 "[ . 1 . 2]" 2
127 1 66 ASP H 1 67 VAL H 4.200 3.600 5.000 4.377 4.261 4.480 . 0 0 "[ . 1 . 2]" 2
128 1 67 VAL H 1 68 GLU H 3.800 3.400 4.400 4.487 4.416 4.551 0.151 11 0 "[ . 1 . 2]" 2
129 1 68 GLU H 1 69 PHE H 4.200 3.600 5.000 4.216 4.170 4.262 . 0 0 "[ . 1 . 2]" 2
130 1 69 PHE H 1 70 GLU H 4.200 3.600 5.000 4.460 4.440 4.488 . 0 0 "[ . 1 . 2]" 2
131 1 72 LYS H 1 73 GLU H 2.800 2.500 3.200 2.397 2.350 2.447 0.150 1 0 "[ . 1 . 2]" 2
132 1 73 GLU H 1 74 ALA H 3.500 3.300 3.900 4.151 3.986 4.254 0.354 19 0 "[ . 1 . 2]" 2
133 1 74 ALA H 1 75 GLY H 4.200 3.600 5.000 4.467 4.398 4.567 . 0 0 "[ . 1 . 2]" 2
134 1 75 GLY H 1 76 ASP H 4.200 3.600 5.000 4.393 4.366 4.409 . 0 0 "[ . 1 . 2]" 2
135 1 76 ASP H 1 77 TYR H 4.200 3.600 5.000 4.496 4.481 4.515 . 0 0 "[ . 1 . 2]" 2
136 1 77 TYR H 1 78 VAL H 4.200 3.600 5.000 4.451 4.400 4.479 . 0 0 "[ . 1 . 2]" 2
137 1 78 VAL H 1 79 ILE H 4.200 3.600 5.000 4.316 4.249 4.389 . 0 0 "[ . 1 . 2]" 2
138 1 79 ILE H 1 80 ASN H 4.200 3.600 5.000 4.548 4.527 4.577 . 0 0 "[ . 1 . 2]" 2
139 1 80 ASN H 1 81 LEU H 3.500 3.100 4.100 3.931 3.889 4.006 . 0 0 "[ . 1 . 2]" 2
140 1 81 LEU H 1 82 THR H 4.200 3.600 5.000 4.131 4.025 4.286 . 0 0 "[ . 1 . 2]" 2
141 1 82 THR H 1 83 LEU H 4.200 3.600 5.000 4.426 4.354 4.467 . 0 0 "[ . 1 . 2]" 2
142 1 83 LEU H 1 84 ASP H 4.200 3.600 5.000 3.359 3.330 3.386 0.270 9 0 "[ . 1 . 2]" 2
143 1 84 ASP H 1 85 GLY H 2.500 2.200 2.900 2.052 2.020 2.089 0.180 17 0 "[ . 1 . 2]" 2
144 1 85 GLY H 1 86 ASP H 2.300 . 2.700 1.839 1.827 1.856 0.173 16 0 "[ . 1 . 2]" 2
145 1 87 ASN H 1 88 VAL H 4.200 3.600 5.000 4.569 4.528 4.602 . 0 0 "[ . 1 . 2]" 2
146 1 88 VAL H 1 89 ASN H 4.200 3.600 5.000 4.689 4.666 4.715 . 0 0 "[ . 1 . 2]" 2
147 1 89 ASN H 1 90 GLY H 3.000 2.600 3.600 3.000 2.912 3.070 . 0 0 "[ . 1 . 2]" 2
148 1 90 GLY H 1 91 PHE H 2.400 2.100 2.800 1.914 1.851 2.007 0.249 7 0 "[ . 1 . 2]" 2
149 1 94 THR H 1 95 VAL H 4.200 3.600 5.000 4.339 4.300 4.376 . 0 0 "[ . 1 . 2]" 2
150 1 95 VAL H 1 96 THR H 4.200 3.600 5.000 4.615 4.602 4.631 . 0 0 "[ . 1 . 2]" 2
151 1 96 THR H 1 97 VAL H 4.200 3.600 5.000 4.486 4.464 4.513 . 0 0 "[ . 1 . 2]" 2
152 1 97 VAL H 1 98 LYS H 4.000 3.400 4.800 4.348 4.240 4.448 . 0 0 "[ . 1 . 2]" 2
153 1 1 ALA MB 1 2 ASP H 2.800 2.500 4.200 2.532 1.757 3.700 0.743 3 11 "[**+-**** 1 * *. * 2]" 2
154 1 4 GLU QB 1 5 LYS H 2.800 2.500 4.200 3.498 3.417 3.584 . 0 0 "[ . 1 . 2]" 2
155 1 5 LYS QB 1 6 SER H 3.500 3.100 5.100 3.812 3.776 3.863 . 0 0 "[ . 1 . 2]" 2
156 1 8 ALA MB 1 9 GLU H 2.800 2.500 4.200 3.257 3.148 3.351 . 0 0 "[ . 1 . 2]" 2
157 1 9 GLU QB 1 10 GLY H 3.200 2.800 4.800 2.936 2.882 3.003 . 0 0 "[ . 1 . 2]" 2
158 1 13 LEU HB2 1 14 ASP H 3.600 3.200 4.200 4.448 4.304 4.500 0.300 9 0 "[ . 1 . 2]" 2
159 1 13 LEU HB3 1 14 ASP H 3.400 3.000 4.000 3.875 3.512 4.015 0.015 10 0 "[ . 1 . 2]" 2
160 1 14 ASP HB2 1 15 GLY H 3.200 2.800 3.800 3.000 2.934 3.058 . 0 0 "[ . 1 . 2]" 2
161 1 14 ASP HB3 1 15 GLY H 3.400 3.000 4.000 4.144 4.116 4.181 0.181 5 0 "[ . 1 . 2]" 2
162 1 19 PHE QB 1 20 GLN H 3.200 2.800 4.800 3.580 3.523 3.636 . 0 0 "[ . 1 . 2]" 2
163 1 23 LYS HB2 1 24 PHE H 3.200 2.800 3.800 3.890 3.830 4.057 0.257 15 0 "[ . 1 . 2]" 2
164 1 23 LYS HB3 1 24 PHE H 2.800 2.500 3.200 3.210 3.095 3.260 0.060 12 0 "[ . 1 . 2]" 2
165 1 25 LYS HB2 1 26 ILE H 3.500 3.100 4.100 4.005 3.796 4.175 0.075 17 0 "[ . 1 . 2]" 2
166 1 25 LYS HB3 1 26 ILE H 3.500 3.100 4.100 3.088 3.037 3.195 0.063 9 0 "[ . 1 . 2]" 2
167 1 28 ALA MB 1 29 VAL H 3.200 2.800 4.800 2.976 2.580 3.176 0.220 16 0 "[ . 1 . 2]" 2
168 1 32 ASP QB 1 33 GLY H 3.200 2.800 4.800 3.583 3.468 3.938 . 0 0 "[ . 1 . 2]" 2
169 1 33 GLY H 1 34 VAL HB 3.500 3.100 5.100 5.041 4.886 5.130 0.030 2 0 "[ . 1 . 2]" 2
170 1 38 ASP QB 1 39 GLY H 3.200 2.800 4.800 2.981 2.599 3.331 0.201 7 0 "[ . 1 . 2]" 2
171 1 41 ASP QB 1 42 GLY H 3.800 3.400 4.100 3.314 3.057 3.524 0.343 16 0 "[ . 1 . 2]" 2
172 1 43 PHE QB 1 44 VAL H 3.800 3.400 5.400 3.679 3.518 3.853 . 0 0 "[ . 1 . 2]" 2
173 1 45 VAL HB 1 46 THR H 3.800 3.400 4.400 3.716 3.552 3.983 . 0 0 "[ . 1 . 2]" 2
174 1 46 THR HB 1 47 ILE H 3.200 2.800 3.600 3.490 3.417 3.625 0.025 16 0 "[ . 1 . 2]" 2
175 1 48 GLU HB2 1 49 GLY H 3.000 2.600 3.600 2.781 2.652 2.952 . 0 0 "[ . 1 . 2]" 2
176 1 48 GLU HB3 1 49 GLY H 3.200 2.800 3.800 3.549 3.333 3.794 . 0 0 "[ . 1 . 2]" 2
177 1 56 VAL HB 1 57 MET H 3.700 3.300 5.300 4.335 4.316 4.355 . 0 0 "[ . 1 . 2]" 2
178 1 60 ASN QB 1 61 GLY H 3.800 3.400 5.400 3.126 2.776 3.384 0.624 4 1 "[ +. 1 . 2]" 2
179 1 64 THR HB 1 65 TYR H 3.200 2.800 3.800 3.030 2.794 3.784 0.006 11 0 "[ . 1 . 2]" 2
180 1 68 GLU HB2 1 69 PHE H 3.000 2.600 3.600 3.941 3.679 4.008 0.408 20 0 "[ . 1 . 2]" 2
181 1 68 GLU HB3 1 69 PHE H 3.100 2.700 3.700 3.353 3.186 3.835 0.135 11 0 "[ . 1 . 2]" 2
182 1 72 LYS QB 1 73 GLU H 3.800 3.400 5.400 3.547 2.689 4.014 0.711 17 6 "[ * *1 -* + *]" 2
183 1 73 GLU QB 1 74 ALA H 3.200 2.800 4.800 1.910 1.846 1.962 0.954 5 20 [****+*************-*] 2
184 1 74 ALA MB 1 75 GLY H 3.200 2.800 4.800 3.230 3.033 3.345 . 0 0 "[ . 1 . 2]" 2
185 1 76 ASP QB 1 77 TYR H 3.200 2.800 4.800 2.657 2.602 2.751 0.198 8 0 "[ . 1 . 2]" 2
186 1 77 TYR QB 1 78 VAL H 3.800 3.400 5.400 2.914 2.808 3.048 0.592 17 6 "[* *.- 1 * . + *2]" 2
187 1 80 ASN QB 1 81 LEU H 3.500 3.100 3.800 3.443 3.414 3.465 . 0 0 "[ . 1 . 2]" 2
188 1 83 LEU QB 1 84 ASP H 4.000 3.400 4.500 4.038 4.028 4.052 . 0 0 "[ . 1 . 2]" 2
189 1 84 ASP HB2 1 85 GLY H 3.500 3.100 4.100 3.181 3.104 3.242 . 0 0 "[ . 1 . 2]" 2
190 1 84 ASP HB3 1 85 GLY H 3.700 3.300 4.300 3.781 3.713 3.829 . 0 0 "[ . 1 . 2]" 2
191 1 86 ASP QB 1 87 ASN H 3.200 2.800 4.800 2.496 2.232 3.019 0.568 19 3 "[ . * - . +2]" 2
192 1 88 VAL HB 1 89 ASN H 3.800 3.400 4.400 3.795 3.594 4.000 . 0 0 "[ . 1 . 2]" 2
193 1 93 LYS QB 1 94 THR H 3.200 2.800 4.800 3.112 2.956 3.285 . 0 0 "[ . 1 . 2]" 2
194 1 97 VAL HB 1 98 LYS H 4.200 3.800 5.000 4.300 4.160 4.425 . 0 0 "[ . 1 . 2]" 2
195 1 23 LYS QG 1 24 PHE H 3.800 3.400 5.400 4.366 4.161 4.415 . 0 0 "[ . 1 . 2]" 2
196 1 33 GLY H 1 34 VAL QG 2.800 2.500 5.200 3.376 3.261 3.466 . 0 0 "[ . 1 . 2]" 2
197 1 34 VAL QG 1 35 HIS H . 3.100 4.200 1.987 1.827 2.626 1.273 17 19 "[*************-* +***]" 2
198 1 48 GLU QG 1 49 GLY H 3.200 2.800 5.800 4.291 4.160 4.401 . 0 0 "[ . 1 . 2]" 2
199 1 88 VAL QG 1 89 ASN H 3.200 2.800 5.800 1.747 1.733 1.794 1.067 16 20 [***************+-***] 2
200 1 94 THR HG1 1 95 VAL H 3.200 2.800 5.800 2.514 2.337 2.712 0.463 7 0 "[ . 1 . 2]" 2
201 1 64 THR HA 1 65 TYR QD 3.500 3.100 5.800 3.023 2.449 4.318 0.651 4 14 "[ -*+.* * 1****.*****]" 2
202 1 64 THR HA 1 65 TYR QE 3.500 3.400 6.100 4.085 3.632 4.914 . 0 0 "[ . 1 . 2]" 2
203 1 24 PHE QD 1 25 LYS H 3.000 2.600 5.600 4.570 4.551 4.589 . 0 0 "[ . 1 . 2]" 2
204 1 4 GLU H 1 6 SER H 3.500 3.100 4.100 4.139 4.111 4.180 0.080 9 0 "[ . 1 . 2]" 2
205 1 32 ASP H 1 34 VAL H 3.200 2.800 3.800 2.868 2.714 3.059 0.086 16 0 "[ . 1 . 2]" 2
206 1 62 ASP H 1 64 THR H 3.200 2.800 3.800 2.850 2.724 3.132 0.076 10 0 "[ . 1 . 2]" 2
207 1 2 ASP HA 1 4 GLU H 3.200 2.800 3.800 2.808 2.767 2.859 0.033 13 0 "[ . 1 . 2]" 2
208 1 12 GLY QA 1 14 ASP H 3.600 3.200 5.200 3.137 3.057 3.344 0.143 3 0 "[ . 1 . 2]" 2
209 1 13 LEU HA 1 15 GLY H 3.800 3.400 4.400 3.287 3.240 3.318 0.160 15 0 "[ . 1 . 2]" 2
210 1 91 PHE HA 1 93 LYS H 2.800 2.500 3.200 3.212 3.111 3.256 0.056 13 0 "[ . 1 . 2]" 2
211 1 2 ASP HB2 1 4 GLU H 4.300 3.700 5.100 4.914 4.826 5.009 . 0 0 "[ . 1 . 2]" 2
212 1 4 GLU QB 1 6 SER H 3.800 3.400 5.400 5.040 5.000 5.080 . 0 0 "[ . 1 . 2]" 2
213 1 30 ASP H 1 34 VAL HB 3.800 3.400 4.400 4.326 4.210 4.418 0.018 15 0 "[ . 1 . 2]" 2
214 1 32 ASP H 1 34 VAL HB 3.800 3.400 4.400 4.517 4.451 4.610 0.210 10 0 "[ . 1 . 2]" 2
215 1 32 ASP QB 1 34 VAL H 3.800 3.400 5.400 3.474 3.304 4.389 0.096 13 0 "[ . 1 . 2]" 2
216 1 84 ASP HB2 1 86 ASP H 3.800 3.400 4.400 3.377 3.332 3.417 0.068 20 0 "[ . 1 . 2]" 2
217 1 84 ASP HB3 1 86 ASP H 4.200 3.600 5.000 4.157 4.105 4.203 . 0 0 "[ . 1 . 2]" 2
218 1 91 PHE QB 1 93 LYS H 3.800 3.400 5.400 4.117 4.087 4.168 . 0 0 "[ . 1 . 2]" 2
219 1 2 ASP HA 1 4 GLU QB 3.000 2.600 4.600 4.420 4.307 4.511 . 0 0 "[ . 1 . 2]" 2
220 1 34 VAL HB 1 36 ARG H 3.500 3.100 4.100 3.039 2.892 3.347 0.208 15 0 "[ . 1 . 2]" 2
221 1 91 PHE QD 1 93 LYS H 3.500 3.100 5.600 5.170 5.145 5.196 . 0 0 "[ . 1 . 2]" 2
222 1 2 ASP HA 1 5 LYS H 3.500 3.100 4.100 3.277 3.109 3.397 . 0 0 "[ . 1 . 2]" 2
223 1 88 VAL H 1 91 PHE QD 3.500 3.100 6.100 3.787 3.640 4.029 . 0 0 "[ . 1 . 2]" 2
224 1 28 ALA MB 1 43 PHE QE 2.500 2.200 5.900 1.794 1.717 2.012 0.483 19 0 "[ . 1 . 2]" 2
225 1 28 ALA MB 1 43 PHE QD 4.500 3.900 8.300 2.733 2.490 2.940 1.410 10 20 [*********+*-********] 2
226 1 28 ALA HA 1 43 PHE QE 2.500 2.200 4.900 3.222 3.009 3.355 . 0 0 "[ . 1 . 2]" 2
227 1 28 ALA HA 1 43 PHE QD 4.500 3.900 54.500 5.213 4.945 5.395 . 0 0 "[ . 1 . 2]" 2
228 1 6 SER QB 1 43 PHE QE 3.500 3.100 5.800 3.148 2.789 3.549 0.311 16 0 "[ . 1 . 2]" 2
229 1 43 PHE QE 1 81 LEU QD 3.000 2.600 8.000 1.851 1.635 2.272 0.965 15 19 [*********-****+****2] 2
230 1 43 PHE QE 1 65 TYR QB 3.800 3.400 7.400 4.209 2.391 4.830 1.009 19 2 "[ . 1 - . +2]" 2
231 1 43 PHE QD 1 65 TYR QB 2.800 2.500 6.200 3.923 2.620 4.235 . 0 0 "[ . 1 . 2]" 2
232 1 43 PHE QD 1 65 TYR QD 4.200 3.600 9.000 2.856 2.293 3.436 1.307 15 17 "[* * *** ***-**+*****]" 2
233 1 43 PHE QD 1 65 TYR QE 2.700 2.400 7.100 2.171 1.846 3.452 0.554 10 3 "[- . + .* 2]" 2
234 1 43 PHE QE 1 44 VAL H 4.500 3.900 54.500 4.718 4.099 5.256 . 0 0 "[ . 1 . 2]" 2
235 1 43 PHE QD 1 44 VAL H 2.500 2.200 4.900 2.758 1.957 3.944 0.243 20 0 "[ . 1 . 2]" 2
236 1 43 PHE QE 1 91 PHE QE 4.200 3.600 9.000 5.901 5.743 6.149 . 0 0 "[ . 1 . 2]" 2
237 1 26 ILE MG 1 43 PHE QE 2.400 2.100 5.800 2.294 1.823 2.608 0.277 12 0 "[ . 1 . 2]" 2
238 1 26 ILE MG 1 43 PHE QD 2.500 2.200 5.900 3.628 3.306 4.023 . 0 0 "[ . 1 . 2]" 2
239 1 26 ILE MD 1 43 PHE QE 2.400 2.100 5.800 3.171 1.813 4.451 0.287 5 0 "[ . 1 . 2]" 2
240 1 26 ILE MD 1 43 PHE QD 2.500 2.200 5.900 3.744 3.086 4.432 . 0 0 "[ . 1 . 2]" 2
241 1 26 ILE MG 1 81 LEU QD 2.500 2.200 5.900 1.900 1.584 2.243 0.616 8 4 "[ . + * -. *]" 2
242 1 26 ILE MD 1 81 LEU QD 2.500 2.200 5.900 2.128 1.674 2.970 0.526 8 1 "[ . + 1 . 2]" 2
243 1 26 ILE QG 1 81 LEU QD 3.000 2.600 6.600 3.378 2.662 4.006 . 0 0 "[ . 1 . 2]" 2
244 1 26 ILE MG 1 65 TYR QD 2.700 2.400 6.100 3.778 3.403 4.080 . 0 0 "[ . 1 . 2]" 2
245 1 26 ILE MD 1 65 TYR QB . 3.300 5.400 2.313 1.869 2.961 1.431 1 19 [+***.-**************] 2
246 1 26 ILE MG 1 65 TYR QB 3.200 2.900 5.600 3.423 3.058 3.734 . 0 0 "[ . 1 . 2]" 2
247 1 26 ILE QG 1 65 TYR QB 4.200 3.400 7.000 2.853 2.354 3.925 1.046 13 14 "[ ***.* * -**+*.* ***]" 2
248 1 8 ALA MB 1 26 ILE MD 3.000 2.600 5.600 2.345 1.781 3.304 0.819 11 8 "[ ** *1+** . *-2]" 2
249 1 8 ALA MB 1 26 ILE MG 2.800 2.500 5.200 1.840 1.747 2.262 0.753 4 18 "[-**+** ********* ***]" 2
250 1 8 ALA HA 1 26 ILE MG 2.500 2.200 3.900 2.443 2.025 2.964 0.175 19 0 "[ . 1 . 2]" 2
251 1 8 ALA HA 1 26 ILE QG 3.800 3.400 5.400 3.040 2.731 3.442 0.669 2 5 "[ + -* *1 . *2]" 2
252 1 8 ALA HA 1 81 LEU QD . 4.400 6.000 4.181 3.440 4.496 0.960 8 6 "[ - * + * *. *]" 2
253 1 8 ALA MB 1 81 LEU QD 2.600 2.300 5.000 2.400 1.638 2.778 0.662 14 6 "[ * * * * +. -]" 2
254 1 81 LEU QD 1 91 PHE QD 3.200 2.800 6.800 2.957 2.265 3.137 0.535 2 1 "[ + . 1 . 2]" 2
255 1 81 LEU QD 1 91 PHE QE 3.600 3.200 7.200 3.100 2.148 3.476 1.052 2 3 "[ + * - . 2]" 2
256 1 81 LEU QD 1 91 PHE HZ 4.000 3.600 5.400 3.646 2.572 4.144 1.028 10 6 "[ * * * + -. *]" 2
257 1 81 LEU QD 1 91 PHE QB 4.800 4.200 7.600 3.285 2.996 3.443 1.204 20 20 [**********-********+] 2
258 1 81 LEU H 1 91 PHE QD 3.200 2.800 5.800 2.843 2.218 3.195 0.582 8 2 "[ . + 1 .- 2]" 2
259 1 81 LEU H 1 91 PHE QB 3.000 2.600 4.600 2.072 1.957 2.216 0.643 16 15 "[* **.****1*** *+-**2]" 2
260 1 8 ALA MB 1 91 PHE HZ 2.500 2.200 3.900 1.824 1.767 1.957 0.433 16 0 "[ . 1 . 2]" 2
261 1 8 ALA HA 1 91 PHE QE 3.200 2.800 5.800 4.195 4.052 4.593 . 0 0 "[ . 1 . 2]" 2
262 1 8 ALA HA 1 91 PHE QD 4.500 3.900 54.500 6.249 6.107 6.549 . 0 0 "[ . 1 . 2]" 2
263 1 91 PHE QE 1 93 LYS H 4.500 3.900 7.100 6.871 6.829 6.906 . 0 0 "[ . 1 . 2]" 2
264 1 48 GLU HA 1 69 PHE QD 3.500 3.100 6.100 4.414 4.231 4.557 . 0 0 "[ . 1 . 2]" 2
265 1 48 GLU HA 1 69 PHE QB 3.800 3.400 4.100 3.997 3.977 4.028 . 0 0 "[ . 1 . 2]" 2
266 1 47 ILE HB 1 80 ASN H 4.800 4.200 5.600 5.432 5.246 5.525 . 0 0 "[ . 1 . 2]" 2
267 1 47 ILE MD 1 69 PHE QD 3.000 2.600 6.600 2.517 2.341 2.635 0.259 10 0 "[ . 1 . 2]" 2
268 1 47 ILE MG 1 69 PHE QD 3.000 2.600 6.600 2.486 2.431 2.529 0.169 3 0 "[ . 1 . 2]" 2
269 1 47 ILE MD 1 69 PHE HZ 3.500 3.100 6.100 3.396 3.240 3.581 . 0 0 "[ . 1 . 2]" 2
270 1 47 ILE MG 1 69 PHE HZ 3.500 3.100 6.100 3.537 3.427 3.678 . 0 0 "[ . 1 . 2]" 2
271 1 47 ILE MD 1 69 PHE QE 3.200 2.800 7.600 2.223 2.150 2.349 0.650 9 19 "[** *-***+***********]" 2
272 1 47 ILE MG 1 69 PHE QE 3.200 2.800 6.800 2.840 2.766 2.905 0.034 9 0 "[ . 1 . 2]" 2
273 1 47 ILE MD 1 69 PHE QB 3.800 3.400 6.400 3.841 3.734 3.894 . 0 0 "[ . 1 . 2]" 2
274 1 47 ILE MG 1 69 PHE QB 4.000 3.400 5.800 2.560 2.526 2.629 0.874 3 20 [**+*****-***********] 2
275 1 47 ILE MD 1 69 PHE HA 4.200 3.600 7.000 5.762 5.689 5.808 . 0 0 "[ . 1 . 2]" 2
276 1 47 ILE MG 1 69 PHE HA 4.000 3.400 6.800 4.726 4.666 4.800 . 0 0 "[ . 1 . 2]" 2
277 1 47 ILE MD 1 77 TYR QE 3.200 2.800 6.800 5.341 5.295 5.374 . 0 0 "[ . 1 . 2]" 2
278 1 47 ILE QG 1 77 TYR QE 3.000 2.600 7.600 5.177 5.101 5.235 . 0 0 "[ . 1 . 2]" 2
279 1 47 ILE MD 1 77 TYR QD 4.200 3.600 8.000 4.085 4.014 4.143 . 0 0 "[ . 1 . 2]" 2
280 1 47 ILE MG 1 77 TYR QD 4.200 3.600 8.000 4.172 4.017 4.267 . 0 0 "[ . 1 . 2]" 2
281 1 47 ILE MD 1 77 TYR HA 4.000 3.400 5.800 4.750 4.713 4.819 . 0 0 "[ . 1 . 2]" 2
282 1 47 ILE MG 1 77 TYR HA 4.000 3.400 5.800 3.914 3.709 4.042 . 0 0 "[ . 1 . 2]" 2
283 1 47 ILE MD 1 56 VAL HB 4.700 4.100 6.500 5.530 5.500 5.576 . 0 0 "[ . 1 . 2]" 2
284 1 47 ILE MG 1 56 VAL HB 4.500 3.900 6.300 4.729 4.591 4.964 . 0 0 "[ . 1 . 2]" 2
285 1 17 GLU HA 1 98 LYS H 3.500 3.100 4.100 3.855 3.470 4.115 0.015 10 0 "[ . 1 . 2]" 2
286 1 18 CYS H 1 98 LYS H 4.200 3.600 5.000 4.851 4.447 5.104 0.104 8 0 "[ . 1 . 2]" 2
287 1 18 CYS H 1 97 VAL HA 4.300 3.700 5.100 5.153 5.096 5.215 0.115 18 0 "[ . 1 . 2]" 2
288 1 16 GLY H 1 97 VAL HA 3.000 2.600 3.600 2.871 2.663 3.035 . 0 0 "[ . 1 . 2]" 2
289 1 28 ALA MB 1 65 TYR QD 4.000 3.400 7.800 4.337 4.089 4.731 . 0 0 "[ . 1 . 2]" 2
290 1 28 ALA MB 1 65 TYR QE 3.500 3.100 7.100 3.621 2.936 4.127 0.164 9 0 "[ . 1 . 2]" 2
291 1 57 MET HA 1 67 VAL HB 3.500 3.100 4.100 2.828 2.766 2.893 0.334 14 0 "[ . 1 . 2]" 2
292 1 57 MET HA 1 67 VAL QG . 3.600 5.100 2.767 2.613 2.916 0.987 7 20 [*-****+*************] 2
293 1 57 MET QB 1 67 VAL QG 4.000 3.800 5.100 2.274 2.080 2.398 1.720 11 20 [**********+**-******] 2
294 1 57 MET QB 1 67 VAL HB 3.800 3.400 4.300 2.868 2.842 2.897 0.558 2 20 [*+**********-*******] 2
295 1 57 MET QG 1 67 VAL HB 3.800 3.400 5.400 4.872 4.818 4.939 . 0 0 "[ . 1 . 2]" 2
296 1 24 PHE QD 1 67 VAL HB 4.000 3.400 5.800 4.651 4.526 4.765 . 0 0 "[ . 1 . 2]" 2
297 1 24 PHE QE 1 67 VAL HB 4.000 3.400 5.800 4.036 3.965 4.154 . 0 0 "[ . 1 . 2]" 2
298 1 24 PHE QE 1 67 VAL QG 3.500 3.400 7.100 1.922 1.828 1.962 1.572 10 20 [*-*******+**********] 2
299 1 64 THR HG1 1 65 TYR H 4.000 3.400 5.400 3.636 3.373 3.866 0.027 4 0 "[ . 1 . 2]" 2
300 1 64 THR HG1 1 65 TYR QE 4.600 4.000 8.400 4.872 4.245 5.375 . 0 0 "[ . 1 . 2]" 2
301 1 64 THR HG1 1 65 TYR QD 4.600 4.000 8.400 4.294 3.721 5.093 0.279 7 0 "[ . 1 . 2]" 2
302 1 64 THR HB 1 65 TYR QD 4.200 3.600 7.000 4.630 4.318 5.567 . 0 0 "[ . 1 . 2]" 2
303 1 64 THR HB 1 65 TYR QE 4.200 3.600 7.000 5.997 5.775 6.474 . 0 0 "[ . 1 . 2]" 2
304 1 65 TYR QE 1 66 ASP H 4.800 4.200 7.600 6.057 5.887 6.223 . 0 0 "[ . 1 . 2]" 2
305 1 65 TYR QD 1 66 ASP H 4.600 4.000 7.400 4.053 3.633 4.207 0.367 10 0 "[ . 1 . 2]" 2
306 1 59 ASP QB 1 65 TYR QE 3.900 3.500 6.300 2.605 1.841 4.208 1.659 8 14 "[ ***.* + 1****.***-*]" 2
307 1 59 ASP QB 1 65 TYR QD 4.000 3.400 6.400 2.572 1.931 3.690 1.469 17 14 "[ ***.* * 1-***.*+***]" 2
308 1 59 ASP HA 1 65 TYR QD 3.000 2.600 5.600 2.317 1.751 2.931 0.849 9 4 "[ -. +* . *]" 2
309 1 59 ASP HA 1 65 TYR QE 3.000 2.600 5.600 3.675 3.352 4.387 . 0 0 "[ . 1 . 2]" 2
310 1 25 LYS HA 1 65 TYR H 4.600 4.000 5.400 4.521 4.367 4.819 . 0 0 "[ . 1 . 2]" 2
311 1 77 TYR QD 1 97 VAL HB 3.500 3.100 6.100 4.602 4.501 4.718 . 0 0 "[ . 1 . 2]" 2
312 1 77 TYR QE 1 97 VAL HB 3.500 3.100 6.100 3.197 3.093 3.322 0.007 17 0 "[ . 1 . 2]" 2
313 1 77 TYR QE 1 97 VAL QG 3.500 3.400 7.100 2.485 2.356 2.542 1.044 10 20 [*-*******+**********] 2
314 1 77 TYR QD 1 97 VAL QG 3.500 3.400 7.100 3.780 3.670 3.860 . 0 0 "[ . 1 . 2]" 2
315 1 77 TYR QD 1 97 VAL HA 4.800 4.200 7.600 6.407 6.287 6.509 . 0 0 "[ . 1 . 2]" 2
316 1 77 TYR QE 1 97 VAL HA 4.500 3.900 7.300 5.264 5.188 5.330 . 0 0 "[ . 1 . 2]" 2
317 1 69 PHE QE 1 97 VAL QG 4.500 4.200 8.300 4.604 4.449 4.673 . 0 0 "[ . 1 . 2]" 2
318 1 22 SER QB 1 69 PHE QD 4.000 3.400 7.800 2.238 2.079 2.324 1.321 15 20 [**************+-****] 2
319 1 22 SER QB 1 69 PHE QE 4.300 3.700 8.100 2.430 1.838 2.685 1.862 15 20 [**************+**-**] 2
320 1 22 SER QB 1 69 PHE HZ 4.700 4.100 6.500 3.614 3.396 3.716 0.704 10 5 "[ * . + * -* 2]" 2
321 1 27 HIS QB 1 28 ALA H 3.500 3.100 4.800 3.410 3.318 3.459 . 0 0 "[ . 1 . 2]" 2
322 1 7 TYR QE 1 29 VAL QG 4.000 3.400 8.800 3.184 2.242 3.773 1.158 4 6 "[** +- * .* 2]" 2
323 1 7 TYR QD 1 29 VAL QG 4.000 3.400 8.800 4.748 4.089 5.151 . 0 0 "[ . 1 . 2]" 2
324 1 7 TYR QE 1 29 VAL HB 4.300 3.700 7.100 3.461 2.897 4.206 0.803 14 7 "[* *** 1 - +.* 2]" 2
325 1 7 TYR QD 1 29 VAL HB 4.300 3.700 7.100 5.011 4.274 5.773 . 0 0 "[ . 1 . 2]" 2
326 1 41 ASP QB 1 83 LEU QD 3.500 3.100 6.100 2.310 2.012 2.577 1.088 2 20 [*+*****************-] 2
327 1 69 PHE HZ 1 78 VAL H 4.700 4.100 5.500 5.817 5.762 5.876 0.376 17 0 "[ . 1 . 2]" 2
328 1 69 PHE QD 1 78 VAL H 4.800 4.200 7.600 6.164 6.044 6.292 . 0 0 "[ . 1 . 2]" 2
329 1 2 ASP HA 1 29 VAL H 3.500 3.100 4.100 4.428 4.277 4.547 0.447 12 0 "[ . 1 . 2]" 2
330 1 1 ALA MB 1 30 ASP HB2 4.300 3.700 6.100 3.947 2.943 5.007 0.757 13 2 "[ . -1 + . 2]" 2
331 1 1 ALA MB 1 30 ASP HB3 4.900 4.300 6.700 4.625 3.408 5.285 0.892 13 2 "[ . -1 + . 2]" 2
332 1 1 ALA HA 1 30 ASP QB 4.300 3.700 6.100 3.028 2.747 4.088 0.953 17 17 "[* *******1****.-+***]" 2
333 1 1 ALA HA 1 30 ASP HA 3.200 2.800 3.800 3.945 3.886 4.025 0.225 10 0 "[ . 1 . 2]" 2
334 1 1 ALA MB 1 30 ASP HA 4.500 3.900 6.300 4.623 4.276 5.025 . 0 0 "[ . 1 . 2]" 2
335 1 2 ASP HB3 1 30 ASP HB2 3.800 3.400 4.400 4.519 4.443 4.590 0.190 6 0 "[ . 1 . 2]" 2
336 1 16 GLY QA 1 97 VAL QG . 3.400 5.600 2.882 2.838 2.915 0.562 2 14 "[ +* .*****- **.****2]" 2
337 1 17 GLU HB3 1 97 VAL QG 4.000 3.400 5.200 3.735 3.704 3.756 . 0 0 "[ . 1 . 2]" 2
338 1 17 GLU HB2 1 97 VAL QG 3.800 3.400 5.100 3.778 3.710 3.850 . 0 0 "[ . 1 . 2]" 2
339 1 17 GLU H 1 97 VAL QG 3.300 2.900 4.200 2.449 2.232 2.793 0.668 15 10 "[* **.** 1*- + **]" 2
340 1 17 GLU HA 1 97 VAL QG 3.500 3.100 4.600 2.178 2.111 2.221 0.989 15 20 [***-**********+*****] 2
341 1 18 CYS H 1 97 VAL QG 2.800 2.600 4.200 2.028 1.955 2.089 0.645 19 20 [******************+-] 2
342 1 18 CYS HA 1 97 VAL QG 3.500 3.100 4.600 2.270 2.168 2.402 0.932 5 20 [****+*************-*] 2
343 1 19 PHE H 1 97 VAL QG . 3.400 4.600 3.680 3.649 3.723 . 0 0 "[ . 1 . 2]" 2
344 1 18 CYS H 1 100 ALA HA 3.000 2.600 3.600 3.144 2.513 3.714 0.114 20 0 "[ . 1 . 2]" 2
345 1 18 CYS H 1 100 ALA MB 3.400 3.000 5.000 2.661 2.317 2.886 0.683 1 3 "[+ . 1 *. - 2]" 2
346 1 17 GLU HB3 1 20 GLN H 3.200 2.800 3.800 3.303 3.159 3.412 . 0 0 "[ . 1 . 2]" 2
347 1 17 GLU HB2 1 20 GLN H 3.200 2.800 3.800 3.780 3.712 3.847 0.047 18 0 "[ . 1 . 2]" 2
348 1 18 CYS QB 1 100 ALA MB . 3.200 4.600 1.925 1.764 2.303 1.436 13 20 [************+****-**] 2
349 1 6 SER HA 1 28 ALA H 4.000 3.400 4.800 4.825 4.777 4.891 0.091 14 0 "[ . 1 . 2]" 2
350 1 6 SER HA 1 27 HIS H 4.300 3.700 5.100 4.847 4.715 5.076 . 0 0 "[ . 1 . 2]" 2
351 1 30 ASP H 1 36 ARG H 3.000 2.600 3.600 2.477 2.325 3.723 0.275 19 0 "[ . 1 . 2]" 2
352 1 32 ASP H 1 37 THR H 4.300 3.700 5.100 5.294 5.165 5.423 0.323 9 0 "[ . 1 . 2]" 2
353 1 58 VAL H 1 66 ASP HA 4.500 3.900 5.300 5.060 4.968 5.106 . 0 0 "[ . 1 . 2]" 2
354 1 1 ALA HA 1 2 ASP H 2.300 . 2.700 2.607 2.143 2.951 0.251 17 0 "[ . 1 . 2]" 2
355 1 7 TYR QB 1 8 ALA H 2.200 . 3.600 2.924 2.839 3.062 . 0 0 "[ . 1 . 2]" 2
356 1 7 TYR QD 1 8 ALA H 2.500 2.200 4.900 4.347 4.062 4.671 . 0 0 "[ . 1 . 2]" 2
357 1 6 SER QB 1 7 TYR H 3.500 3.100 3.800 3.428 3.275 3.474 . 0 0 "[ . 1 . 2]" 2
358 1 12 GLY QA 1 15 GLY H 4.000 3.400 5.800 4.504 4.377 4.623 . 0 0 "[ . 1 . 2]" 2
359 1 13 LEU HB2 1 15 GLY H 4.400 3.800 5.200 5.161 5.035 5.200 0.000 18 0 "[ . 1 . 2]" 2
360 1 13 LEU HB3 1 15 GLY H 4.200 3.600 5.000 5.284 5.153 5.344 0.344 10 0 "[ . 1 . 2]" 2
361 1 16 GLY QA 1 18 CYS H 4.200 3.600 6.000 5.701 5.666 5.730 . 0 0 "[ . 1 . 2]" 2
362 1 17 GLU HB3 1 18 CYS H 3.200 2.800 3.800 2.949 2.880 2.996 . 0 0 "[ . 1 . 2]" 2
363 1 17 GLU HB2 1 18 CYS H 3.500 3.100 4.100 4.081 4.055 4.111 0.011 19 0 "[ . 1 . 2]" 2
364 1 17 GLU QG 1 18 CYS H 2.800 2.500 4.200 3.713 3.601 3.828 . 0 0 "[ . 1 . 2]" 2
365 1 17 GLU QG 1 19 PHE H 3.400 3.000 5.000 4.155 3.979 4.268 . 0 0 "[ . 1 . 2]" 2
366 1 18 CYS QB 1 19 PHE H 3.300 2.900 3.600 3.038 3.009 3.073 . 0 0 "[ . 1 . 2]" 2
367 1 13 LEU QD 1 14 ASP H 3.500 3.100 6.100 3.227 1.942 3.705 1.158 13 5 "[ .* * 1 + - *]" 2
368 1 13 LEU HG 1 14 ASP H 3.800 3.400 5.400 3.185 3.069 3.400 0.331 4 0 "[ . 1 . 2]" 2
369 1 29 VAL HB 1 30 ASP H 3.400 3.000 4.800 4.425 4.345 4.590 . 0 0 "[ . 1 . 2]" 2
370 1 29 VAL QG 1 30 ASP H 3.000 2.600 5.400 2.699 2.428 3.034 0.172 2 0 "[ . 1 . 2]" 2
371 1 29 VAL QG 1 32 ASP H 3.500 3.100 6.100 4.245 4.059 4.380 . 0 0 "[ . 1 . 2]" 2
372 1 30 ASP HB2 1 32 ASP H 4.200 3.600 5.000 3.981 3.874 4.279 . 0 0 "[ . 1 . 2]" 2
373 1 30 ASP HB3 1 32 ASP H 3.800 3.400 4.400 3.993 3.100 4.224 0.300 15 0 "[ . 1 . 2]" 2
374 1 35 HIS QB 1 36 ARG H 3.400 3.000 5.000 3.832 2.455 3.917 0.545 16 1 "[ . 1 .+ 2]" 2
375 1 47 ILE HB 1 48 GLU H 3.200 2.800 4.800 3.950 3.921 3.969 . 0 0 "[ . 1 . 2]" 2
376 1 47 ILE QG 1 48 GLU H 3.000 2.600 4.600 3.680 3.639 3.715 . 0 0 "[ . 1 . 2]" 2
377 1 47 ILE MD 1 48 GLU H 3.000 2.600 4.600 3.656 3.557 3.798 . 0 0 "[ . 1 . 2]" 2
378 1 47 ILE MG 1 48 GLU H 3.000 2.600 4.600 1.897 1.865 1.928 0.735 14 20 [*******-*****+******] 2
379 1 53 VAL QG 1 54 ASP H 4.500 3.900 7.300 3.553 3.335 3.766 0.565 14 1 "[ . 1 +. 2]" 2
380 1 53 VAL HB 1 54 ASP H 4.700 4.100 5.500 4.398 4.214 4.526 . 0 0 "[ . 1 . 2]" 2
381 1 58 VAL HB 1 59 ASP H 2.700 2.600 3.100 3.186 3.036 3.235 0.135 13 0 "[ . 1 . 2]" 2
382 1 56 VAL QG 1 57 MET H 2.500 2.200 4.900 3.254 3.081 3.339 . 0 0 "[ . 1 . 2]" 2
383 1 57 MET QG 1 58 VAL H 4.300 3.700 7.100 3.949 3.709 4.336 . 0 0 "[ . 1 . 2]" 2
384 1 57 MET QB 1 58 VAL H 3.600 3.200 4.200 3.080 3.043 3.105 0.157 2 0 "[ . 1 . 2]" 2
385 1 59 ASP QB 1 60 ASN H 3.800 3.700 4.400 3.782 3.679 3.861 0.021 20 0 "[ . 1 . 2]" 2
386 1 60 ASN QB 1 62 ASP H 3.300 2.900 4.900 2.608 2.246 3.377 0.654 13 3 "[ *-. 1 + . 2]" 2
387 1 27 HIS QB 1 35 HIS HD1 4.300 3.700 8.100 3.473 3.045 4.176 0.655 2 6 "[ + * *-* *. 2]" 2
388 1 27 HIS HD1 1 35 HIS HD1 4.500 3.900 9.300 5.194 4.897 5.850 . 0 0 "[ . 1 . 2]" 2
389 1 19 PHE QD 1 72 LYS HA 2.500 2.200 5.300 3.229 2.996 3.618 . 0 0 "[ . 1 . 2]" 2
390 1 19 PHE QD 1 72 LYS QB 3.200 2.800 7.200 4.080 3.451 4.548 . 0 0 "[ . 1 . 2]" 2
391 1 19 PHE HZ 1 72 LYS QB 2.700 2.400 4.100 2.675 2.430 3.000 . 0 0 "[ . 1 . 2]" 2
392 1 19 PHE HZ 1 72 LYS HA 2.600 2.300 3.000 3.175 3.105 3.252 0.252 15 0 "[ . 1 . 2]" 2
393 1 39 GLY H 1 61 GLY QA 2.600 2.300 4.000 3.363 2.983 3.574 . 0 0 "[ . 1 . 2]" 2
394 1 18 CYS QB 1 19 PHE HZ 4.500 4.000 5.300 4.900 4.831 4.969 . 0 0 "[ . 1 . 2]" 2
395 1 18 CYS QB 1 19 PHE QD 3.800 3.800 6.800 3.378 2.428 4.059 1.372 6 7 "[ **.+ * 1 -* . * 2]" 2
396 1 43 PHE QD 1 83 LEU QD 2.400 2.100 6.800 2.596 1.788 3.018 0.312 9 0 "[ . 1 . 2]" 2
397 1 43 PHE QE 1 83 LEU QD 2.700 2.400 7.100 3.452 2.961 3.759 . 0 0 "[ . 1 . 2]" 2
398 1 43 PHE QB 1 83 LEU QD 4.500 3.900 8.300 2.758 2.545 3.198 1.355 5 20 [****+*************-*] 2
399 1 43 PHE HA 1 83 LEU QD 2.500 2.200 4.900 1.959 1.820 2.485 0.380 8 0 "[ . 1 . 2]" 2
400 1 43 PHE QD 1 83 LEU QB 3.700 3.300 6.100 3.020 2.617 3.512 0.683 19 3 "[ . - 1 * . +2]" 2
401 1 43 PHE QE 1 83 LEU QB 3.600 3.300 6.200 2.577 2.265 3.095 1.035 12 17 "[* **.** *-*+********]" 2
402 1 41 ASP HA 1 83 LEU QD 3.700 3.300 6.300 3.304 2.869 3.654 0.431 19 0 "[ . 1 . 2]" 2
403 1 1 ALA MB 1 83 LEU QD 2.500 2.200 5.900 2.953 2.365 3.399 . 0 0 "[ . 1 . 2]" 2
404 1 44 VAL H 1 83 LEU QD 3.800 3.400 6.400 3.753 3.595 4.168 . 0 0 "[ . 1 . 2]" 2
405 1 28 ALA MB 1 83 LEU HA 4.600 4.000 6.400 4.898 4.820 4.985 . 0 0 "[ . 1 . 2]" 2
406 1 28 ALA MB 1 83 LEU QD 4.800 4.200 8.600 2.535 2.144 2.635 2.056 19 20 [******-***********+*] 2
407 1 82 THR HG1 1 86 ASP H 4.500 3.900 5.800 3.442 3.252 3.716 0.648 9 10 "[ *** +1 ** *- **2]" 2
408 1 82 THR HG1 1 86 ASP HA 4.200 3.600 6.000 3.088 2.875 3.362 0.725 19 13 "[- ****** ** ** *+2]" 2
409 1 82 THR HG1 1 86 ASP QB 3.800 3.400 7.400 4.091 3.965 4.257 . 0 0 "[ . 1 . 2]" 2
410 1 51 ALA MB 1 73 GLU QG 3.500 3.400 6.100 4.108 3.703 4.477 . 0 0 "[ . 1 . 2]" 2
411 1 82 THR HA 1 88 VAL H 4.000 3.400 4.800 3.645 3.543 3.717 . 0 0 "[ . 1 . 2]" 2
412 1 82 THR HA 1 88 VAL HA 4.400 3.800 5.200 5.402 5.363 5.465 0.265 2 0 "[ . 1 . 2]" 2
413 1 7 TYR QE 1 35 HIS HD1 3.800 3.400 8.400 5.883 5.366 6.808 . 0 0 "[ . 1 . 2]" 2
414 1 88 VAL QG 1 91 PHE QD 2.800 2.500 7.200 2.634 2.385 3.078 0.115 17 0 "[ . 1 . 2]" 2
415 1 88 VAL QG 1 91 PHE QE 3.000 2.600 7.600 3.305 3.064 3.476 . 0 0 "[ . 1 . 2]" 2
416 1 88 VAL HB 1 91 PHE QD 3.300 2.900 5.900 2.230 1.998 2.538 0.902 6 18 "[****-+** **********2]" 2
417 1 88 VAL HB 1 91 PHE QE 3.400 3.000 6.000 3.736 3.519 3.858 . 0 0 "[ . 1 . 2]" 2
418 1 88 VAL HA 1 91 PHE QE 4.800 4.200 7.600 6.504 6.255 6.606 . 0 0 "[ . 1 . 2]" 2
419 1 88 VAL H 1 91 PHE QE 4.000 3.400 6.800 5.379 5.191 5.449 . 0 0 "[ . 1 . 2]" 2
420 1 81 LEU QD 1 88 VAL QG 3.800 3.400 8.400 1.599 1.549 1.659 1.851 5 20 [****+*****-*********] 2
421 1 81 LEU QB 1 88 VAL H 4.100 3.500 5.900 3.225 2.869 4.101 0.631 15 9 "[* *.** 1- * + ** 2]" 2
422 1 43 PHE QD 1 88 VAL QG 4.500 3.900 9.300 5.490 5.084 5.987 . 0 0 "[ . 1 . 2]" 2
423 1 43 PHE QE 1 88 VAL QG 3.700 3.300 8.300 3.916 3.422 4.694 . 0 0 "[ . 1 . 2]" 2
424 1 89 ASN QB 1 90 GLY H 3.800 3.400 5.400 3.795 3.661 4.049 . 0 0 "[ . 1 . 2]" 2
425 1 13 LEU QD 1 95 VAL QG 4.000 3.400 7.000 2.498 2.030 3.121 1.370 12 15 "[****- * ***+ *.****2]" 2
426 1 13 LEU QD 1 91 PHE HZ 3.000 2.600 5.600 3.953 3.703 4.185 . 0 0 "[ . 1 . 2]" 2
427 1 13 LEU QD 1 91 PHE QD 3.500 3.100 8.100 4.476 4.253 4.679 . 0 0 "[ . 1 . 2]" 2
428 1 13 LEU QD 1 91 PHE QE 3.200 2.800 7.800 3.850 3.638 4.041 . 0 0 "[ . 1 . 2]" 2
429 1 13 LEU QD 1 24 PHE QD 3.700 3.300 8.700 2.964 2.755 3.281 0.545 10 2 "[ . + -. 2]" 2
430 1 13 LEU QD 1 24 PHE QB 4.100 3.500 7.900 2.854 2.643 3.258 0.857 10 15 "[***** * *+** *.**-*2]" 2
431 1 13 LEU QD 1 24 PHE HA 4.500 3.900 7.300 4.619 4.390 5.014 . 0 0 "[ . 1 . 2]" 2
432 1 13 LEU QD 1 77 TYR QB 4.500 3.900 8.300 4.347 4.198 4.595 . 0 0 "[ . 1 . 2]" 2
433 1 14 ASP HA 1 95 VAL QG . 3.400 4.600 2.834 2.762 2.908 0.638 19 18 "[*-* ************* +*]" 2
434 1 30 ASP H 1 34 VAL H 3.000 2.600 3.600 3.040 2.890 3.349 . 0 0 "[ . 1 . 2]" 2
435 1 8 ALA H 1 27 HIS H 4.500 3.900 5.300 4.890 4.751 5.022 . 0 0 "[ . 1 . 2]" 2
436 1 8 ALA MB 1 27 HIS H 3.500 3.100 5.100 3.997 3.809 4.133 . 0 0 "[ . 1 . 2]" 2
437 1 5 LYS H 1 6 SER QB 4.200 3.600 5.000 4.038 3.831 4.271 . 0 0 "[ . 1 . 2]" 2
438 1 35 HIS HD1 1 63 GLY QA 3.200 2.800 6.800 2.503 1.818 2.777 0.982 8 2 "[ . -+ 1 . 2]" 2
439 1 49 GLY QA 1 51 ALA H 3.500 3.100 5.100 4.125 4.077 4.168 . 0 0 "[ . 1 . 2]" 2
440 1 49 GLY H 1 51 ALA H 4.500 3.900 5.300 3.854 3.833 3.871 0.067 5 0 "[ . 1 . 2]" 2
441 1 53 VAL QG 1 70 GLU H 4.000 3.400 6.800 3.143 1.983 3.848 1.417 15 6 "[ * . *1 - *+ *2]" 2
442 1 8 ALA H 1 88 VAL QG 4.200 3.600 7.000 2.657 2.560 2.828 1.040 3 20 [**+*************-***] 2
443 1 7 TYR H 1 27 HIS QB 3.000 2.600 4.600 3.814 3.701 3.941 . 0 0 "[ . 1 . 2]" 2
444 1 82 THR HB 1 86 ASP H 4.200 3.600 5.000 3.415 3.285 3.468 0.315 10 0 "[ . 1 . 2]" 2
445 1 60 ASN H 1 65 TYR QD 3.700 3.300 6.300 3.304 1.815 4.228 1.485 9 6 "[* * * +- * 2]" 2
446 1 60 ASN H 1 66 ASP H 3.500 3.100 4.100 3.939 3.719 4.119 0.019 18 0 "[ . 1 . 2]" 2
447 1 58 VAL QG 1 66 ASP H 3.200 2.800 5.800 4.039 3.755 4.194 . 0 0 "[ . 1 . 2]" 2
448 1 40 GLY QA 1 65 TYR QE 4.700 4.100 8.500 6.323 5.285 6.875 . 0 0 "[ . 1 . 2]" 2
449 1 35 HIS HD1 1 64 THR HG1 2.800 2.500 6.200 3.176 2.232 3.732 0.268 8 0 "[ . 1 . 2]" 2
450 1 35 HIS HD1 1 64 THR HB 4.500 3.900 7.300 5.624 4.858 6.092 . 0 0 "[ . 1 . 2]" 2
451 1 35 HIS QB 1 64 THR HG1 4.700 4.100 7.500 4.438 4.130 4.868 . 0 0 "[ . 1 . 2]" 2
452 1 28 ALA H 1 35 HIS HD1 4.500 3.900 7.300 1.927 1.702 3.655 2.198 4 19 "[***+*** ****-*******]" 2
453 1 28 ALA MB 1 35 HIS HA 3.200 2.800 4.800 3.145 2.616 3.745 0.184 5 0 "[ . 1 . 2]" 2
454 1 82 THR HB 1 85 GLY H 3.000 2.600 3.600 3.057 2.909 3.141 . 0 0 "[ . 1 . 2]" 2
455 1 82 THR HG1 1 85 GLY H 3.200 2.800 4.800 3.916 3.779 4.034 . 0 0 "[ . 1 . 2]" 2
456 1 42 GLY QA 1 84 ASP H 4.300 3.700 6.100 3.942 3.623 4.199 0.077 19 0 "[ . 1 . 2]" 2
457 1 83 LEU QD 1 84 ASP H 3.200 2.800 5.800 2.984 2.819 3.072 . 0 0 "[ . 1 . 2]" 2
458 1 82 THR HB 1 83 LEU H 2.800 2.500 3.200 3.203 3.138 3.246 0.046 15 0 "[ . 1 . 2]" 2
459 1 82 THR HG1 1 83 LEU H 3.000 2.600 4.600 3.559 3.505 3.640 . 0 0 "[ . 1 . 2]" 2
460 1 81 LEU QD 1 82 THR H 3.000 2.600 5.600 2.340 1.942 3.262 0.658 17 9 "[- *.* 1** **+* 2]" 2
461 1 16 GLY H 1 98 LYS H 4.200 3.600 5.000 4.772 4.631 4.882 . 0 0 "[ . 1 . 2]" 2
462 1 15 GLY H 1 95 VAL QG 3.500 3.400 5.100 2.571 2.415 2.829 0.985 2 20 [*+*****-************] 2
463 1 13 LEU MD1 1 15 GLY H 4.500 3.900 6.300 5.321 5.127 5.655 . 0 0 "[ . 1 . 2]" 2
464 1 13 LEU MD2 1 15 GLY H 4.600 4.000 6.400 5.187 4.139 5.591 . 0 0 "[ . 1 . 2]" 2
465 1 16 GLY H 1 97 VAL QG 4.000 3.400 5.800 2.468 2.425 2.504 0.975 8 20 [*******+***-********] 2
466 1 48 GLU H 1 78 VAL QG 3.500 3.100 6.100 2.573 2.462 2.780 0.638 16 14 "[ **-* ** * * **+** *]" 2
467 1 73 GLU H 1 100 ALA MB 3.500 3.100 5.100 3.671 3.122 4.295 . 0 0 "[ . 1 . 2]" 2
468 1 72 LYS QB 1 100 ALA MB 3.500 3.100 6.100 4.616 4.410 4.720 . 0 0 "[ . 1 . 2]" 2
469 1 16 GLY H 1 95 VAL QG . 3.900 5.100 3.142 2.930 3.252 0.970 15 20 [*-************+*****] 2
470 1 19 PHE QD 1 100 ALA MB 3.000 2.600 6.600 2.018 1.770 2.578 0.830 3 13 "[* +*** * 1****. **-]" 2
471 1 19 PHE HZ 1 100 ALA MB 3.000 2.600 4.600 3.427 3.181 3.632 . 0 0 "[ . 1 . 2]" 2
472 1 41 ASP H 1 65 TYR QE 3.000 2.600 5.600 4.718 4.092 5.183 . 0 0 "[ . 1 . 2]" 2
473 1 41 ASP QB 1 65 TYR QE 3.800 3.400 6.400 2.723 1.895 3.226 1.505 15 10 "[* * *- ** * +* * 2]" 2
474 1 41 ASP QB 1 65 TYR QD 3.500 3.100 6.100 4.632 4.064 5.008 . 0 0 "[ . 1 . 2]" 2
475 1 2 ASP H 1 83 LEU QD 3.500 3.100 6.100 3.330 2.640 4.272 0.460 5 0 "[ . 1 . 2]" 2
476 1 12 GLY QA 1 24 PHE QB 3.200 2.800 5.800 4.407 4.358 4.431 . 0 0 "[ . 1 . 2]" 2
477 1 79 ILE HA 1 80 ASN QB 3.800 3.800 4.400 4.404 4.354 4.426 0.026 17 0 "[ . 1 . 2]" 2
478 1 2 ASP QB 1 36 ARG HA 3.600 3.200 5.200 4.624 4.499 4.723 . 0 0 "[ . 1 . 2]" 2
479 1 18 CYS QB 1 72 LYS HA 4.200 3.600 4.400 3.122 3.007 3.208 0.593 1 6 "[+ **. 1** . - 2]" 2
480 1 23 LYS HA 1 24 PHE HA 4.300 3.700 5.100 4.452 4.432 4.468 . 0 0 "[ . 1 . 2]" 2
481 1 76 ASP HA 1 77 TYR HA 4.200 3.600 5.000 4.407 4.396 4.416 . 0 0 "[ . 1 . 2]" 2
482 1 8 ALA HA 1 9 GLU HA 4.200 3.600 5.000 4.459 4.443 4.474 . 0 0 "[ . 1 . 2]" 2
483 1 68 GLU HA 1 69 PHE QD 3.200 3.200 5.800 3.197 3.020 3.345 0.180 4 0 "[ . 1 . 2]" 2
484 1 7 TYR QD 1 8 ALA HA . 3.300 5.800 4.244 3.774 4.805 . 0 0 "[ . 1 . 2]" 2
485 1 76 ASP HA 1 77 TYR QD . 3.300 5.200 3.732 3.565 3.889 . 0 0 "[ . 1 . 2]" 2
486 1 24 PHE QD 1 25 LYS HA 4.000 3.400 6.800 5.402 5.234 5.480 . 0 0 "[ . 1 . 2]" 2
487 1 23 LYS HA 1 24 PHE QD 3.800 3.500 6.400 3.616 3.547 3.695 . 0 0 "[ . 1 . 2]" 2
488 1 23 LYS HA 1 24 PHE QE 3.800 3.400 6.400 3.780 3.709 3.857 . 0 0 "[ . 1 . 2]" 2
489 1 69 PHE QD 1 77 TYR QD 2.500 2.200 6.900 4.297 4.232 4.361 . 0 0 "[ . 1 . 2]" 2
490 1 69 PHE HZ 1 77 TYR QE 2.300 . 4.700 3.011 2.905 3.131 . 0 0 "[ . 1 . 2]" 2
491 1 69 PHE QE 1 77 TYR QD 2.300 . 6.700 2.510 2.401 2.682 . 0 0 "[ . 1 . 2]" 2
492 1 69 PHE QE 1 77 TYR QE 2.600 2.300 7.000 2.607 2.451 2.749 . 0 0 "[ . 1 . 2]" 2
493 1 69 PHE QD 1 77 TYR QE 2.700 2.400 7.100 4.376 4.192 4.455 . 0 0 "[ . 1 . 2]" 2
494 1 24 PHE HZ 1 69 PHE QD 2.500 2.200 4.900 2.796 2.489 3.003 . 0 0 "[ . 1 . 2]" 2
495 1 43 PHE QD 1 82 THR H 4.200 3.600 7.000 3.589 3.144 5.058 0.456 8 0 "[ . 1 . 2]" 2
496 1 80 ASN H 1 91 PHE QD 4.300 3.700 7.100 2.035 1.883 2.399 1.817 7 20 [******+-************] 2
497 1 77 TYR QD 1 78 VAL H 4.000 3.600 6.800 4.100 4.003 4.192 . 0 0 "[ . 1 . 2]" 2
498 1 77 TYR QD 1 95 VAL H 4.400 3.800 7.200 4.280 4.135 4.425 . 0 0 "[ . 1 . 2]" 2
499 1 26 ILE H 1 64 THR HA . 3.600 4.100 4.237 4.178 4.326 0.226 17 0 "[ . 1 . 2]" 2
500 1 26 ILE H 1 65 TYR HA 4.000 3.400 4.800 4.269 4.198 4.405 . 0 0 "[ . 1 . 2]" 2
501 1 77 TYR H 1 96 THR HA 3.200 2.800 3.800 3.093 3.013 3.197 . 0 0 "[ . 1 . 2]" 2
502 1 75 GLY QA 1 97 VAL H 4.000 3.400 5.800 4.216 4.128 4.281 . 0 0 "[ . 1 . 2]" 2
503 1 46 THR HB 1 80 ASN H 4.300 3.700 5.100 4.796 4.639 4.888 . 0 0 "[ . 1 . 2]" 2
504 1 94 THR HB 1 95 VAL H 3.500 3.100 4.100 4.112 4.050 4.148 0.048 9 0 "[ . 1 . 2]" 2
505 1 96 THR HB 1 97 VAL H 3.800 3.400 4.400 3.946 3.738 4.091 . 0 0 "[ . 1 . 2]" 2
506 1 80 ASN H 1 91 PHE HA 3.800 3.400 4.400 4.568 4.477 4.699 0.299 9 0 "[ . 1 . 2]" 2
507 1 27 HIS HA 1 35 HIS HD1 3.500 3.100 6.100 2.982 2.673 4.005 0.427 20 0 "[ . 1 . 2]" 2
508 1 88 VAL HA 1 91 PHE QD 3.800 3.400 6.400 4.958 4.808 5.167 . 0 0 "[ . 1 . 2]" 2
509 1 90 GLY QA 1 91 PHE QD 3.800 3.400 7.400 3.650 3.329 3.948 0.071 5 0 "[ . 1 . 2]" 2
510 1 6 SER HA 1 7 TYR QD 2.700 2.400 5.100 3.468 2.892 4.277 . 0 0 "[ . 1 . 2]" 2
511 1 77 TYR QD 1 79 ILE HA 4.500 3.900 7.300 6.851 6.732 6.918 . 0 0 "[ . 1 . 2]" 2
512 1 75 GLY QA 1 77 TYR QE 3.800 3.400 7.400 3.748 3.390 4.084 0.010 20 0 "[ . 1 . 2]" 2
513 1 43 PHE QD 1 83 LEU HA 3.500 3.100 6.100 3.616 3.319 4.180 . 0 0 "[ . 1 . 2]" 2
514 1 82 THR HA 1 87 ASN HA 2.500 2.200 2.900 2.288 2.027 2.613 0.173 14 0 "[ . 1 . 2]" 2
515 1 94 THR HA 1 95 VAL HA 3.500 3.100 4.100 4.381 4.374 4.388 0.288 11 0 "[ . 1 . 2]" 2
516 1 12 GLY QA 1 24 PHE HA 3.800 3.400 5.400 4.682 4.630 4.754 . 0 0 "[ . 1 . 2]" 2
517 1 46 THR HA 1 47 ILE HA 3.800 3.400 4.400 4.442 4.432 4.455 0.055 18 0 "[ . 1 . 2]" 2
518 1 45 VAL HA 1 46 THR HA 3.800 3.400 4.440 4.507 4.481 4.525 0.085 3 0 "[ . 1 . 2]" 2
519 1 82 THR HA 1 83 LEU HA 3.800 3.400 4.400 4.451 4.443 4.460 0.060 17 0 "[ . 1 . 2]" 2
520 1 38 ASP HA 1 39 GLY QA 3.200 2.800 4.800 4.094 4.048 4.178 . 0 0 "[ . 1 . 2]" 2
521 1 60 ASN HA 1 61 GLY QA 3.000 2.600 4.600 4.236 4.222 4.257 . 0 0 "[ . 1 . 2]" 2
522 1 39 GLY QA 1 61 GLY QA 2.500 2.200 4.900 3.442 3.066 3.715 . 0 0 "[ . 1 . 2]" 2
523 1 17 GLU HA 1 97 VAL HA 3.700 3.300 4.300 4.170 4.067 4.236 . 0 0 "[ . 1 . 2]" 2
524 1 82 THR HB 1 86 ASP HA 4.300 3.700 5.100 4.639 4.330 4.814 . 0 0 "[ . 1 . 2]" 2
525 1 43 PHE QD 1 44 VAL QG 4.200 3.600 9.000 3.991 3.455 4.750 0.145 20 0 "[ . 1 . 2]" 2
526 1 47 ILE QG 1 91 PHE QE 2.800 2.500 7.200 3.273 3.075 3.544 . 0 0 "[ . 1 . 2]" 2
527 1 24 PHE QD 1 47 ILE QG 2.800 2.500 7.200 4.055 3.978 4.138 . 0 0 "[ . 1 . 2]" 2
528 1 24 PHE QD 1 47 ILE MD 3.000 2.600 7.600 3.799 3.747 3.877 . 0 0 "[ . 1 . 2]" 2
529 1 47 ILE QG 1 91 PHE HZ 4.800 4.200 7.600 4.899 4.831 5.006 . 0 0 "[ . 1 . 2]" 2
530 1 67 VAL QG 1 91 PHE QE 3.000 2.600 7.600 3.211 3.075 3.517 . 0 0 "[ . 1 . 2]" 2
531 1 47 ILE QG 1 69 PHE HZ 4.300 3.700 7.100 3.502 3.397 3.640 0.303 9 0 "[ . 1 . 2]" 2
532 1 47 ILE QG 1 77 TYR QD 4.300 3.700 9.100 4.098 3.957 4.184 . 0 0 "[ . 1 . 2]" 2
533 1 69 PHE HZ 1 95 VAL QG 3.800 3.400 6.400 4.430 4.234 4.692 . 0 0 "[ . 1 . 2]" 2
534 1 77 TYR QD 1 95 VAL QG 3.800 3.400 8.400 2.519 2.256 2.758 1.144 9 20 [********+*****-*****] 2
535 1 88 VAL QG 1 91 PHE HZ 4.300 3.700 7.100 4.991 4.633 5.163 . 0 0 "[ . 1 . 2]" 2
536 1 76 ASP HA 1 96 THR HG1 3.700 3.300 6.300 3.210 3.066 3.355 0.234 4 0 "[ . 1 . 2]" 2
537 1 45 VAL HA 1 67 VAL QG 3.500 3.100 6.100 4.230 4.151 4.290 . 0 0 "[ . 1 . 2]" 2
538 1 81 LEU HG 1 82 THR HA 4.500 3.900 6.300 5.154 3.815 5.756 0.085 2 0 "[ . 1 . 2]" 2
539 1 81 LEU QD 1 82 THR HA 4.600 4.000 6.400 2.763 2.482 2.930 1.518 8 20 [*******+********-***] 2
540 1 44 VAL QG 1 82 THR HA 3.500 3.100 6.100 4.038 3.946 4.181 . 0 0 "[ . 1 . 2]" 2
541 1 45 VAL HA 1 46 THR HG1 4.300 3.700 6.100 3.941 3.108 4.153 0.592 1 1 "[+ . 1 . 2]" 2
542 1 7 TYR HA 1 88 VAL QG 2.600 2.300 5.000 2.172 1.960 2.469 0.340 20 0 "[ . 1 . 2]" 2
543 1 81 LEU HA 1 82 THR HG1 3.200 2.800 4.800 3.389 3.166 3.512 . 0 0 "[ . 1 . 2]" 2
544 1 78 VAL QG 1 94 THR HA 2.700 2.400 5.100 3.865 3.833 3.908 . 0 0 "[ . 1 . 2]" 2
545 1 94 THR HG1 1 96 THR HA 4.500 3.900 6.300 4.017 3.933 4.092 . 0 0 "[ . 1 . 2]" 2
546 1 9 GLU HA 1 13 LEU QD 3.000 2.600 4.600 3.213 3.081 3.503 . 0 0 "[ . 1 . 2]" 2
547 1 10 GLY QA 1 13 LEU QD 3.700 3.300 6.300 3.650 3.520 3.937 . 0 0 "[ . 1 . 2]" 2
548 1 77 TYR HA 1 78 VAL QG 4.300 3.700 7.100 3.376 3.225 3.451 0.475 1 0 "[ . 1 . 2]" 2
549 1 96 THR HA 1 97 VAL QG 3.500 3.100 6.100 4.108 4.072 4.146 . 0 0 "[ . 1 . 2]" 2
550 1 97 VAL QG 1 100 ALA HA 3.700 3.300 6.300 3.859 3.477 4.229 . 0 0 "[ . 1 . 2]" 2
551 1 93 LYS HA 1 94 THR HG1 3.700 3.300 5.300 3.189 3.104 3.303 0.196 3 0 "[ . 1 . 2]" 2
552 1 81 LEU QD 1 87 ASN HA 2.500 2.200 4.900 3.329 2.838 3.572 . 0 0 "[ . 1 . 2]" 2
553 1 47 ILE MD 1 79 ILE HA 3.700 3.400 6.100 3.384 3.255 3.464 0.145 16 0 "[ . 1 . 2]" 2
554 1 74 ALA MB 1 98 LYS HA 2.600 2.300 4.000 2.293 1.827 2.778 0.473 17 0 "[ . 1 . 2]" 2
555 1 96 THR HG1 1 98 LYS HA 4.300 3.700 6.100 4.045 3.779 4.242 . 0 0 "[ . 1 . 2]" 2
556 1 78 VAL HA 1 94 THR HG1 3.600 3.200 5.200 2.685 2.409 2.857 0.791 12 10 "[-***. ** + *.* *2]" 2
557 1 94 THR HG1 1 95 VAL HA 3.600 3.200 5.200 3.894 3.777 3.961 . 0 0 "[ . 1 . 2]" 2
558 1 6 SER QB 1 88 VAL QG 3.000 2.600 5.200 2.524 2.318 2.760 0.282 9 0 "[ . 1 . 2]" 2
559 1 13 LEU QD 1 90 GLY QA 3.500 3.100 7.100 4.384 4.261 4.464 . 0 0 "[ . 1 . 2]" 2
560 1 74 ALA HA 1 97 VAL QG . 3.000 4.900 2.528 2.350 2.595 0.650 17 5 "[ * . - 1 *. + *2]" 2
561 1 72 LYS HA 1 100 ALA MB 3.700 3.300 5.300 3.835 3.682 4.050 . 0 0 "[ . 1 . 2]" 2
562 1 18 CYS HA 1 100 ALA MB 3.700 3.300 5.300 4.320 4.106 4.472 . 0 0 "[ . 1 . 2]" 2
563 1 19 PHE QB 1 100 ALA MB 3.900 3.300 6.700 3.421 2.710 3.912 0.590 1 2 "[+ . 1- . 2]" 2
564 1 88 VAL QG 1 89 ASN QB 3.800 3.200 6.600 3.225 3.047 3.637 0.153 18 0 "[ . 1 . 2]" 2
565 1 8 ALA MB 1 24 PHE QD 2.600 2.300 5.900 3.537 3.408 3.694 . 0 0 "[ . 1 . 2]" 2
566 1 6 SER QB 1 83 LEU QD 4.000 3.400 5.800 3.357 2.988 3.558 0.412 19 0 "[ . 1 . 2]" 2
567 1 83 LEU QD 1 84 ASP HB2 3.800 3.200 6.600 3.470 3.428 3.507 . 0 0 "[ . 1 . 2]" 2
568 1 83 LEU QD 1 84 ASP HB3 4.200 3.600 7.000 4.254 4.193 4.296 . 0 0 "[ . 1 . 2]" 2
569 1 65 TYR QB 1 67 VAL QG 3.800 3.200 7.600 3.325 3.033 3.714 0.167 16 0 "[ . 1 . 2]" 2
570 1 45 VAL HB 1 67 VAL QG 3.600 3.000 6.400 2.131 1.978 2.322 1.022 1 20 [+*************-*****] 2
571 1 45 VAL HB 1 67 VAL HB 3.500 3.100 4.100 4.150 3.973 4.270 0.170 10 0 "[ . 1 . 2]" 2
572 1 36 ARG QB 1 83 LEU QD 2.500 2.200 6.300 3.033 2.681 3.482 . 0 0 "[ . 1 . 2]" 2
573 1 45 VAL QG 1 67 VAL QG 3.000 2.600 7.600 1.762 1.648 1.985 0.952 19 20 [***-**************+*] 2
574 1 45 VAL QG 1 67 VAL HB 3.000 2.600 5.600 3.256 2.840 3.569 . 0 0 "[ . 1 . 2]" 2
575 1 13 LEU QD 1 67 VAL QG 3.700 3.300 8.300 4.175 4.042 4.307 . 0 0 "[ . 1 . 2]" 2
576 1 42 GLY H 1 83 LEU QD 2.500 2.200 3.900 2.658 2.412 2.775 . 0 0 "[ . 1 . 2]" 2
577 1 47 ILE H 1 67 VAL QG 4.200 3.800 6.800 4.349 4.189 4.459 . 0 0 "[ . 1 . 2]" 2
578 1 47 ILE H 1 67 VAL HB 4.000 3.600 4.600 4.416 4.228 4.542 . 0 0 "[ . 1 . 2]" 2
579 1 47 ILE QG 1 80 ASN H 2.800 2.500 5.200 2.992 2.827 3.074 . 0 0 "[ . 1 . 2]" 2
580 1 12 GLY H 1 13 LEU HG 4.300 3.700 7.100 5.423 4.959 6.321 . 0 0 "[ . 1 . 2]" 2
581 1 34 VAL QG 1 36 ARG H 3.600 3.000 6.400 3.701 2.985 3.988 0.015 16 0 "[ . 1 . 2]" 2
582 1 96 THR HG1 1 97 VAL H 2.600 2.200 5.200 2.113 1.843 2.405 0.357 10 0 "[ . 1 . 2]" 2
583 1 78 VAL QG 1 95 VAL H 3.600 3.200 6.200 4.856 4.823 4.872 . 0 0 "[ . 1 . 2]" 2
584 1 78 VAL QG 1 79 ILE H 3.000 2.600 5.600 2.522 2.345 2.678 0.255 9 0 "[ . 1 . 2]" 2
585 1 79 ILE H 1 94 THR HG1 4.000 3.400 5.800 4.106 3.977 4.204 . 0 0 "[ . 1 . 2]" 2
586 1 77 TYR H 1 95 VAL QG 3.800 3.200 6.600 3.415 3.297 3.656 . 0 0 "[ . 1 . 2]" 2
587 1 78 VAL HB 1 79 ILE H 3.200 2.800 3.800 4.086 4.050 4.125 0.325 8 0 "[ . 1 . 2]" 2
588 1 56 VAL HB 1 68 GLU HA 3.500 3.100 4.100 4.208 4.159 4.248 0.148 13 0 "[ . 1 . 2]" 2
589 1 23 LYS HA 1 68 GLU HB3 3.800 3.400 4.400 3.191 3.122 3.263 0.278 11 0 "[ . 1 . 2]" 2
590 1 23 LYS HA 1 68 GLU HB2 4.000 3.600 4.600 4.395 4.248 4.534 . 0 0 "[ . 1 . 2]" 2
591 1 69 PHE QD 1 70 GLU HA 4.200 3.600 7.400 4.184 4.007 4.375 . 0 0 "[ . 1 . 2]" 2
592 1 60 ASN QB 1 65 TYR QD 3.700 3.100 6.800 4.587 2.990 5.464 0.110 7 0 "[ . 1 . 2]" 2
593 1 61 GLY H 1 64 THR H 3.700 3.300 4.300 4.314 3.807 4.428 0.128 15 0 "[ . 1 . 2]" 2
594 1 83 LEU H 1 86 ASP H 2.600 2.300 3.000 3.331 3.288 3.396 0.396 10 0 "[ . 1 . 2]" 2
595 1 77 TYR QB 1 95 VAL H 3.600 3.200 5.200 2.677 2.612 2.770 0.588 17 16 "[**-*** * 1** ***+***]" 2
596 1 76 ASP QB 1 97 VAL H 2.500 2.100 3.900 3.386 3.271 3.543 . 0 0 "[ . 1 . 2]" 2
597 1 67 VAL HB 1 68 GLU H 2.500 2.100 3.100 3.153 3.069 3.229 0.129 10 0 "[ . 1 . 2]" 2
598 1 66 ASP H 1 67 VAL QG 3.000 2.600 5.600 3.669 3.518 3.862 . 0 0 "[ . 1 . 2]" 2
599 1 67 VAL QG 1 68 GLU H 3.400 3.000 6.000 3.323 3.261 3.392 . 0 0 "[ . 1 . 2]" 2
600 1 24 PHE H 1 67 VAL QG 3.200 2.800 5.800 2.685 2.521 2.956 0.279 7 0 "[ . 1 . 2]" 2
601 1 45 VAL QG 1 82 THR H 3.500 3.100 6.100 2.812 2.412 3.055 0.688 14 2 "[ . - +. 2]" 2
602 1 19 PHE H 1 100 ALA MB 2.500 2.100 4.100 2.885 2.436 3.188 . 0 0 "[ . 1 . 2]" 2
603 1 88 VAL HB 1 90 GLY H 2.800 2.400 3.400 3.286 3.002 3.427 0.027 17 0 "[ . 1 . 2]" 2
604 1 91 PHE H 1 93 LYS QB 3.000 2.600 4.600 4.238 4.081 4.351 . 0 0 "[ . 1 . 2]" 2
605 1 69 PHE H 1 70 GLU QB 3.600 3.200 5.200 4.573 4.494 4.699 . 0 0 "[ . 1 . 2]" 2
606 1 58 VAL HB 1 66 ASP H 3.200 2.800 3.800 3.867 3.804 3.919 0.119 1 0 "[ . 1 . 2]" 2
607 1 53 VAL HB 1 70 GLU H 2.800 2.500 3.200 3.091 2.755 3.256 0.056 15 0 "[ . 1 . 2]" 2
608 1 56 VAL HB 1 68 GLU H 2.800 2.500 3.200 2.440 2.397 2.477 0.103 9 0 "[ . 1 . 2]" 2
609 1 75 GLY H 1 97 VAL HB 2.800 2.500 3.200 2.872 2.763 2.958 . 0 0 "[ . 1 . 2]" 2
610 1 46 THR H 1 80 ASN QB 3.200 3.000 3.800 2.564 2.538 2.611 0.462 1 0 "[ . 1 . 2]" 2
611 1 69 PHE QB 1 70 GLU H 3.200 3.100 3.800 2.724 2.699 2.764 0.401 5 0 "[ . 1 . 2]" 2
612 1 9 GLU H 1 24 PHE QB 3.200 2.800 4.800 3.702 3.556 3.803 . 0 0 "[ . 1 . 2]" 2
613 1 79 ILE H 1 91 PHE HA 3.500 3.100 4.100 4.274 4.139 4.492 0.392 16 0 "[ . 1 . 2]" 2
614 1 78 VAL H 1 95 VAL H 4.000 3.400 4.800 4.659 4.616 4.696 . 0 0 "[ . 1 . 2]" 2
615 1 48 GLU H 1 77 TYR QD 4.000 3.400 6.800 5.382 5.223 5.512 . 0 0 "[ . 1 . 2]" 2
616 1 43 PHE QD 1 83 LEU H 4.400 3.800 7.200 4.964 4.520 5.766 . 0 0 "[ . 1 . 2]" 2
617 1 69 PHE QD 1 70 GLU H 4.200 3.600 7.000 3.696 3.505 3.883 0.095 14 0 "[ . 1 . 2]" 2
618 1 9 GLU QG 1 27 HIS HD1 3.300 2.900 6.900 3.727 3.113 4.742 . 0 0 "[ . 1 . 2]" 2
619 1 32 ASP H 1 36 ARG HA 4.000 3.400 4.800 4.824 4.659 4.941 0.141 5 0 "[ . 1 . 2]" 2
620 1 29 VAL HA 1 34 VAL H 3.500 3.100 4.100 4.181 4.085 4.283 0.183 15 0 "[ . 1 . 2]" 2
621 1 7 TYR QB 1 27 HIS HD1 3.700 3.300 7.300 4.611 3.538 5.006 . 0 0 "[ . 1 . 2]" 2
622 1 88 VAL H 1 91 PHE QB 3.500 3.100 5.100 2.805 2.607 3.088 0.493 16 0 "[ . 1 . 2]" 2
623 1 60 ASN QB 1 64 THR H 4.300 3.700 6.100 3.889 3.365 4.371 0.335 19 0 "[ . 1 . 2]" 2
624 1 13 LEU HB3 1 69 PHE HZ 4.200 3.600 5.000 5.026 4.559 5.139 0.139 3 0 "[ . 1 . 2]" 2
625 1 8 ALA MB 1 43 PHE QE 3.500 3.100 7.100 4.190 3.818 4.505 . 0 0 "[ . 1 . 2]" 2
626 1 8 ALA MB 1 91 PHE QE 3.000 2.600 6.600 1.759 1.699 1.915 0.901 19 20 [*******-**********+*] 2
627 1 69 PHE QE 1 95 VAL QG 3.000 2.600 7.600 4.943 4.799 5.150 . 0 0 "[ . 1 . 2]" 2
628 1 24 PHE QE 1 45 VAL QG 3.500 3.100 8.100 3.961 3.893 4.015 . 0 0 "[ . 1 . 2]" 2
629 1 22 SER H 1 70 GLU QB 3.500 3.100 5.100 2.857 2.676 2.978 0.424 18 0 "[ . 1 . 2]" 2
630 1 44 VAL QG 1 84 ASP H 3.600 3.200 6.200 3.925 3.782 4.056 . 0 0 "[ . 1 . 2]" 2
631 1 75 GLY H 1 97 VAL QG 3.600 3.200 6.200 2.218 2.132 2.322 1.068 19 20 [******************+-] 2
632 1 97 VAL QG 1 98 LYS H 2.800 2.500 5.200 2.385 2.117 2.618 0.383 5 0 "[ . 1 . 2]" 2
633 1 47 ILE HB 1 69 PHE QD 3.800 3.400 6.400 3.670 3.335 3.858 0.065 10 0 "[ . 1 . 2]" 2
634 1 25 LYS QD 1 66 ASP HA 4.300 3.700 6.100 4.902 3.815 5.491 . 0 0 "[ . 1 . 2]" 2
635 1 23 LYS QG 1 68 GLU HA 4.300 3.700 6.100 3.035 2.795 3.242 0.905 11 18 "[******-**1+***** ***]" 2
636 1 8 ALA MB 1 9 GLU HA 4.300 3.700 6.100 3.906 3.828 3.994 . 0 0 "[ . 1 . 2]" 2
637 1 48 GLU QG 1 54 ASP QB 4.000 3.400 6.800 3.875 3.664 4.023 . 0 0 "[ . 1 . 2]" 2
638 1 46 THR HG1 1 57 MET QB 4.000 3.400 5.800 3.283 2.903 3.569 0.497 17 0 "[ . 1 . 2]" 2
639 1 76 ASP HA 1 96 THR HB 4.500 3.900 5.300 4.899 4.844 4.976 . 0 0 "[ . 1 . 2]" 2
640 1 13 LEU HA 1 95 VAL HB 3.800 3.400 4.400 3.924 3.719 4.290 . 0 0 "[ . 1 . 2]" 2
641 1 28 ALA MB 1 35 HIS QB 3.800 3.400 6.400 2.594 1.870 4.003 1.530 12 14 "[** *** **+-**** *]" 2
642 1 8 ALA MB 1 24 PHE QB 3.700 3.300 6.300 3.424 3.264 3.537 0.036 2 0 "[ . 1 . 2]" 2
643 1 76 ASP QB 1 96 THR HG1 4.200 3.600 7.000 2.445 1.976 2.816 1.624 16 20 [***************+-***] 2
644 1 76 ASP QB 1 94 THR HG1 3.500 3.100 6.100 2.163 1.954 2.346 1.146 10 20 [*********+******-***] 2
645 1 34 VAL HB 1 36 ARG QG 3.500 3.100 6.100 5.540 5.319 5.669 . 0 0 "[ . 1 . 2]" 2
646 1 46 THR HG1 1 48 GLU QG 3.600 3.200 6.200 4.091 3.867 4.268 . 0 0 "[ . 1 . 2]" 2
647 1 27 HIS QB 1 64 THR HG1 4.200 3.600 9.000 2.720 2.406 3.041 1.194 6 20 [***-*+**************] 2
648 1 58 VAL QG 1 66 ASP QB 3.500 3.100 7.100 3.566 2.855 4.487 0.245 10 0 "[ . 1 . 2]" 2
649 1 45 VAL QG 1 65 TYR QB 4.200 3.600 8.000 2.825 2.471 3.282 1.129 11 15 "[ ***** **1+** .****-]" 2
650 1 18 CYS QB 1 97 VAL QG 3.600 3.600 5.200 2.433 2.384 2.490 1.216 10 20 [*********+-*********] 2
651 1 13 LEU QD 1 95 VAL HB 3.500 3.100 6.100 3.971 3.703 4.553 . 0 0 "[ . 1 . 2]" 2
652 1 7 TYR HA 1 8 ALA HA 4.400 3.800 5.200 4.473 4.457 4.499 . 0 0 "[ . 1 . 2]" 2
653 1 85 GLY QA 1 86 ASP HA 3.700 3.400 5.300 4.036 4.022 4.045 . 0 0 "[ . 1 . 2]" 2
654 1 51 ALA HA 1 52 PRO QD 2.700 2.400 5.100 2.156 2.097 2.230 0.303 12 0 "[ . 1 . 2]" 2
655 1 46 THR HB 1 80 ASN QB 3.400 3.300 4.000 2.893 2.851 2.923 0.449 16 0 "[ . 1 . 2]" 2
656 1 76 ASP QB 1 96 THR HB 3.300 2.900 4.900 4.370 4.243 4.463 . 0 0 "[ . 1 . 2]" 2
657 1 73 GLU QG 1 74 ALA HA 3.300 2.900 4.900 3.964 3.831 4.057 . 0 0 "[ . 1 . 2]" 2
658 1 52 PRO QD 1 73 GLU QG 3.700 3.300 6.300 4.901 4.791 5.048 . 0 0 "[ . 1 . 2]" 2
659 1 30 ASP QB 1 34 VAL HB 3.500 3.100 5.100 4.305 3.936 4.523 . 0 0 "[ . 1 . 2]" 2
660 1 51 ALA MB 1 52 PRO QD 2.700 2.400 5.100 1.743 1.707 1.781 0.693 20 20 [***********-*******+] 2
661 1 13 LEU HA 1 95 VAL QG 3.500 3.100 6.100 3.381 3.132 3.711 . 0 0 "[ . 1 . 2]" 2
662 1 52 PRO QD 1 72 LYS QB 3.500 3.100 7.100 4.820 4.266 5.412 . 0 0 "[ . 1 . 2]" 2
663 1 52 PRO QD 1 53 VAL HB 3.500 3.100 7.100 4.590 4.130 5.573 . 0 0 "[ . 1 . 2]" 2
664 1 26 ILE HB 1 65 TYR QD 3.800 3.400 6.400 3.050 2.637 3.867 0.763 19 9 "[ *- . **1 **.* +*]" 2
665 1 77 TYR QB 1 95 VAL HB 3.800 3.400 5.400 2.327 2.276 2.367 1.124 15 20 [*********-****+*****] 2
666 1 77 TYR QD 1 95 VAL HB 3.800 3.400 6.400 2.608 2.374 2.865 1.026 16 20 [***-***********+****] 2
667 1 13 LEU HB2 1 77 TYR QE 4.500 3.900 7.300 5.584 5.487 5.732 . 0 0 "[ . 1 . 2]" 2
668 1 13 LEU HB3 1 77 TYR QE 4.600 4.000 7.400 5.969 5.849 6.082 . 0 0 "[ . 1 . 2]" 2
669 1 79 ILE HB 1 91 PHE QE 4.000 3.400 6.800 3.826 3.480 4.586 . 0 0 "[ . 1 . 2]" 2
670 1 19 PHE QE 1 73 GLU QB 4.200 3.600 8.000 4.591 4.046 5.057 . 0 0 "[ . 1 . 2]" 2
671 1 79 ILE HB 1 91 PHE QD 3.200 2.800 6.800 2.634 1.881 4.553 0.919 15 10 "[*- *.** 1* * + * *2]" 2
672 1 19 PHE HZ 1 73 GLU QB 4.200 3.600 6.000 4.537 4.379 4.829 . 0 0 "[ . 1 . 2]" 2
673 1 8 ALA MB 1 91 PHE QD 4.300 3.700 8.100 3.536 3.431 3.723 0.269 19 0 "[ . 1 . 2]" 2
674 1 7 TYR QD 1 9 GLU QB 4.200 3.600 8.000 4.360 3.486 5.600 0.114 10 0 "[ . 1 . 2]" 2
675 1 43 PHE QD 1 45 VAL QG 3.600 3.200 8.200 2.624 1.943 2.976 1.257 5 9 "[ * *+ *** * -. *2]" 2
676 1 43 PHE QD 1 81 LEU QB 4.100 3.500 7.900 5.215 4.436 5.832 . 0 0 "[ . 1 . 2]" 2
677 1 43 PHE QD 1 82 THR HG1 4.100 3.500 7.900 4.267 3.854 5.464 . 0 0 "[ . 1 . 2]" 2
678 1 49 GLY QA 1 76 ASP QB 4.000 3.400 6.800 5.245 5.027 5.419 . 0 0 "[ . 1 . 2]" 2
679 1 46 THR HG1 1 80 ASN QB 3.900 3.600 5.700 2.518 1.860 3.258 1.740 11 18 "[******* **+***** -**]" 2
680 1 14 ASP HB2 1 95 VAL QG 3.500 3.100 5.100 4.196 4.178 4.214 . 0 0 "[ . 1 . 2]" 2
681 1 14 ASP HB3 1 95 VAL QG 4.500 3.900 6.300 4.239 4.148 4.325 . 0 0 "[ . 1 . 2]" 2
682 1 44 VAL QG 1 80 ASN QB 3.800 3.400 6.300 3.925 3.822 4.032 . 0 0 "[ . 1 . 2]" 2
683 1 77 TYR QB 1 95 VAL QG 3.700 3.300 7.300 3.183 3.117 3.235 0.183 14 0 "[ . 1 . 2]" 2
684 1 80 ASN QB 1 82 THR HG1 4.000 3.400 5.400 3.750 3.580 3.847 . 0 0 "[ . 1 . 2]" 2
685 1 2 ASP QB 1 5 LYS QB 3.800 3.400 6.400 3.621 3.435 3.845 . 0 0 "[ . 1 . 2]" 2
686 1 28 ALA MB 1 41 ASP QB 3.600 3.400 5.200 3.313 3.153 3.538 0.247 11 0 "[ . 1 . 2]" 2
687 1 35 HIS HD1 1 64 THR HA 4.000 3.400 6.800 3.950 3.429 4.206 . 0 0 "[ . 1 . 2]" 2
688 1 8 ALA HA 1 24 PHE QD 4.000 3.400 6.800 5.742 5.637 5.884 . 0 0 "[ . 1 . 2]" 2
689 1 74 ALA HA 1 98 LYS H 4.200 3.600 5.000 4.601 4.394 4.829 . 0 0 "[ . 1 . 2]" 2
690 1 7 TYR QD 1 27 HIS QB 3.700 3.300 7.300 3.458 2.674 3.910 0.626 15 3 "[ . -* 1 + 2]" 2
691 1 27 HIS HD1 1 64 THR HG1 3.300 2.900 6.900 2.294 2.004 3.142 0.896 1 16 "[+***** ***** *- ***]" 2
692 1 28 ALA H 1 64 THR HG1 4.000 3.400 5.800 3.647 3.296 4.136 0.104 17 0 "[ . 1 . 2]" 2
693 1 44 VAL H 1 83 LEU HG 4.400 3.800 6.200 6.131 5.931 6.276 0.076 10 0 "[ . 1 . 2]" 2
694 1 28 ALA MB 1 35 HIS HD1 4.000 3.400 7.800 3.132 2.521 4.142 0.879 3 4 "[ +*. -1 . * 2]" 2
695 1 35 HIS HD1 1 83 LEU HG 3.800 3.400 7.400 6.299 5.790 7.114 . 0 0 "[ . 1 . 2]" 2
696 1 79 ILE H 1 95 VAL H 3.800 3.400 4.400 4.585 4.519 4.630 0.230 19 0 "[ . 1 . 2]" 2
697 1 26 ILE H 1 66 ASP H 4.100 3.500 4.900 4.600 4.503 4.709 . 0 0 "[ . 1 . 2]" 2
698 1 78 VAL HB 1 94 THR HG1 3.900 3.500 5.500 2.657 2.507 2.879 0.993 3 20 [**+*****-***********] 2
699 1 17 GLU QG 1 97 VAL QG 3.700 3.300 7.300 3.586 3.526 3.673 . 0 0 "[ . 1 . 2]" 2
700 1 97 VAL QG 1 100 ALA MB 3.700 3.300 7.300 3.128 2.795 3.443 0.505 19 1 "[ . 1 . +2]" 2
701 1 74 ALA HA 1 100 ALA H 3.500 3.100 4.100 3.326 2.844 3.884 0.256 5 0 "[ . 1 . 2]" 2
702 1 74 ALA MB 1 100 ALA H 2.800 2.500 4.200 3.420 3.216 3.553 . 0 0 "[ . 1 . 2]" 2
703 1 97 VAL QG 1 100 ALA H 3.800 3.400 6.400 3.705 3.337 4.218 0.063 14 0 "[ . 1 . 2]" 2
704 1 16 GLY QA 1 98 LYS H 3.000 2.600 4.600 3.867 3.686 3.971 . 0 0 "[ . 1 . 2]" 2
705 1 95 VAL QG 1 96 THR H 3.000 2.600 5.600 2.010 1.797 2.142 0.803 8 13 "[ * .**+*** ****- *]" 2
706 1 95 VAL HB 1 96 THR H 3.400 3.000 4.000 4.045 4.005 4.082 0.082 13 0 "[ . 1 . 2]" 2
707 1 76 ASP QB 1 95 VAL H 4.500 3.900 6.300 4.243 4.069 4.447 . 0 0 "[ . 1 . 2]" 2
708 1 76 ASP HA 1 95 VAL H 4.000 3.400 4.800 5.058 5.012 5.103 0.303 15 0 "[ . 1 . 2]" 2
709 1 82 THR HA 1 86 ASP H 3.300 2.900 3.900 4.047 3.943 4.149 0.249 14 0 "[ . 1 . 2]" 2
710 1 81 LEU QD 1 91 PHE H 4.500 3.900 7.300 4.900 4.560 5.068 . 0 0 "[ . 1 . 2]" 2
711 1 87 ASN QB 1 88 VAL H 2.500 2.200 3.900 2.701 2.538 2.902 . 0 0 "[ . 1 . 2]" 2
712 1 82 THR HG1 1 88 VAL H 3.500 3.100 5.100 3.720 3.622 3.829 . 0 0 "[ . 1 . 2]" 2
713 1 81 LEU QD 1 88 VAL H 2.800 2.500 5.200 2.208 1.841 2.794 0.659 20 5 "[ . *-* *. +]" 2
714 1 83 LEU H 1 88 VAL H 4.000 3.400 4.800 5.051 4.996 5.107 0.307 3 0 "[ . 1 . 2]" 2
715 1 45 VAL HB 1 82 THR H 4.300 3.700 5.100 5.337 5.189 5.439 0.339 3 0 "[ . 1 . 2]" 2
716 1 45 VAL QG 1 80 ASN H 3.000 2.600 5.600 3.429 3.272 3.573 . 0 0 "[ . 1 . 2]" 2
717 1 79 ILE HB 1 80 ASN H 3.000 2.600 3.600 3.166 2.890 3.874 0.274 9 0 "[ . 1 . 2]" 2
718 1 47 ILE MD 1 80 ASN H 3.000 2.600 5.600 4.514 4.365 4.604 . 0 0 "[ . 1 . 2]" 2
719 1 77 TYR H 1 94 THR HG1 2.800 2.500 4.200 2.795 2.714 2.911 . 0 0 "[ . 1 . 2]" 2
720 1 77 TYR HA 1 94 THR HG1 3.700 3.300 5.300 3.820 3.714 3.908 . 0 0 "[ . 1 . 2]" 2
721 1 2 ASP QB 1 6 SER HA 3.500 3.100 5.100 4.734 4.613 4.814 . 0 0 "[ . 1 . 2]" 2
722 1 2 ASP QB 1 35 HIS HA 3.700 3.300 5.300 4.231 3.817 4.669 . 0 0 "[ . 1 . 2]" 2
723 1 75 GLY QA 1 97 VAL HB 3.800 3.400 5.400 3.961 3.791 4.099 . 0 0 "[ . 1 . 2]" 2
724 1 12 GLY QA 1 23 LYS HB2 3.700 3.300 5.300 4.351 4.241 4.403 . 0 0 "[ . 1 . 2]" 2
725 1 12 GLY QA 1 23 LYS HB3 4.000 3.400 5.800 5.198 5.172 5.229 . 0 0 "[ . 1 . 2]" 2
726 1 91 PHE HA 1 93 LYS QB 3.700 3.300 5.300 4.207 4.035 4.350 . 0 0 "[ . 1 . 2]" 2
727 1 56 VAL HB 1 69 PHE HA 4.000 3.600 5.600 3.397 3.346 3.445 0.254 14 0 "[ . 1 . 2]" 2
728 1 6 SER QB 1 28 ALA MB 4.200 4.000 5.800 3.155 2.936 3.401 1.064 9 20 [**-*****+***********] 2
729 1 27 HIS HA 1 64 THR HG1 3.700 3.300 5.300 2.314 1.849 2.950 1.451 6 17 "[*** *+ * *****-*****]" 2
730 1 41 ASP QB 1 43 PHE QE 3.600 3.400 6.200 4.432 4.151 4.766 . 0 0 "[ . 1 . 2]" 2
731 1 41 ASP QB 1 43 PHE QD 3.400 3.200 6.000 2.792 2.435 3.136 0.765 2 7 "[ + **- * 1 * . *2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 63
_Distance_constraint_stats_list.Viol_count 501
_Distance_constraint_stats_list.Viol_total 1843.135
_Distance_constraint_stats_list.Viol_max 2.084
_Distance_constraint_stats_list.Viol_rms 0.2549
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0731
_Distance_constraint_stats_list.Viol_average_violations_only 0.1839
_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 5 LYS 0.568 0.113 2 0 "[ . 1 . 2]"
1 7 TYR 3.948 0.217 19 0 "[ . 1 . 2]"
1 9 GLU 5.602 0.194 17 0 "[ . 1 . 2]"
1 22 SER 6.065 0.227 6 0 "[ . 1 . 2]"
1 24 PHE 4.814 0.162 9 0 "[ . 1 . 2]"
1 25 LYS 5.602 0.194 17 0 "[ . 1 . 2]"
1 26 ILE 0.118 0.023 4 0 "[ . 1 . 2]"
1 27 HIS 3.948 0.217 19 0 "[ . 1 . 2]"
1 28 ALA 5.397 0.259 15 0 "[ . 1 . 2]"
1 29 VAL 0.568 0.113 2 0 "[ . 1 . 2]"
1 30 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 THR 1.530 0.117 2 0 "[ . 1 . 2]"
1 48 GLU 8.849 0.251 18 0 "[ . 1 . 2]"
1 51 ALA 0.019 0.016 2 0 "[ . 1 . 2]"
1 54 ASP 0.019 0.016 2 0 "[ . 1 . 2]"
1 56 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 VAL 3.467 0.163 9 0 "[ . 1 . 2]"
1 62 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 GLY 5.397 0.259 15 0 "[ . 1 . 2]"
1 64 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 TYR 0.118 0.023 4 0 "[ . 1 . 2]"
1 66 ASP 3.467 0.163 9 0 "[ . 1 . 2]"
1 67 VAL 4.814 0.162 9 0 "[ . 1 . 2]"
1 68 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 PHE 6.065 0.227 6 0 "[ . 1 . 2]"
1 75 GLY 3.442 0.229 3 0 "[ . 1 . 2]"
1 77 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 VAL 8.849 0.251 18 0 "[ . 1 . 2]"
1 79 ILE 6.869 0.298 20 0 "[ . 1 . 2]"
1 80 ASN 1.530 0.117 2 0 "[ . 1 . 2]"
1 81 LEU 1.388 0.123 8 0 "[ . 1 . 2]"
1 82 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 LEU 40.081 2.084 13 20 [************+*****-*]
1 84 ASP 40.081 2.084 13 20 [************+*****-*]
1 88 VAL 1.388 0.123 8 0 "[ . 1 . 2]"
1 93 LYS 6.869 0.298 20 0 "[ . 1 . 2]"
1 95 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 VAL 3.442 0.229 3 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 7 TYR O 1 27 HIS H 1.900 . 2.200 2.012 1.869 2.121 . 0 0 "[ . 1 . 2]" 3
2 1 7 TYR O 1 27 HIS N 2.700 2.100 3.000 2.957 2.835 3.062 0.062 18 0 "[ . 1 . 2]" 3
3 1 7 TYR H 1 27 HIS O 1.900 . 2.200 2.211 2.141 2.262 0.062 4 0 "[ . 1 . 2]" 3
4 1 7 TYR N 1 27 HIS O 2.700 2.100 3.000 3.171 3.113 3.217 0.217 19 0 "[ . 1 . 2]" 3
5 1 22 SER H 1 69 PHE O 1.900 . 2.200 2.388 2.316 2.427 0.227 6 0 "[ . 1 . 2]" 3
6 1 22 SER N 1 69 PHE O 2.700 2.100 3.000 3.105 3.052 3.131 0.131 4 0 "[ . 1 . 2]" 3
7 1 22 SER O 1 69 PHE H 1.900 . 2.200 2.173 2.068 2.260 0.060 14 0 "[ . 1 . 2]" 3
8 1 22 SER O 1 69 PHE N 2.700 2.100 3.000 2.919 2.844 2.983 . 0 0 "[ . 1 . 2]" 3
9 1 24 PHE H 1 67 VAL O 1.900 . 2.200 2.158 2.105 2.200 0.000 12 0 "[ . 1 . 2]" 3
10 1 24 PHE N 1 67 VAL O 2.700 2.100 3.000 3.081 3.026 3.130 0.130 12 0 "[ . 1 . 2]" 3
11 1 24 PHE O 1 67 VAL H 1.900 . 2.200 2.218 2.166 2.265 0.065 14 0 "[ . 1 . 2]" 3
12 1 24 PHE O 1 67 VAL N 2.700 2.100 3.000 3.138 3.089 3.162 0.162 9 0 "[ . 1 . 2]" 3
13 1 9 GLU O 1 25 LYS H 1.900 . 2.200 2.239 2.212 2.252 0.052 9 0 "[ . 1 . 2]" 3
14 1 9 GLU O 1 25 LYS N 2.700 2.100 3.000 3.169 3.145 3.194 0.194 17 0 "[ . 1 . 2]" 3
15 1 26 ILE H 1 65 TYR O 1.900 . 2.200 1.545 1.434 1.662 . 0 0 "[ . 1 . 2]" 3
16 1 26 ILE N 1 65 TYR O 2.700 2.100 3.000 2.469 2.388 2.608 . 0 0 "[ . 1 . 2]" 3
17 1 26 ILE O 1 65 TYR H 1.900 . 2.200 2.144 1.990 2.217 0.017 15 0 "[ . 1 . 2]" 3
18 1 26 ILE O 1 65 TYR N 2.700 2.100 3.000 2.952 2.856 3.023 0.023 4 0 "[ . 1 . 2]" 3
19 1 28 ALA H 1 63 GLY O 1.900 . 2.200 2.251 2.186 2.298 0.098 15 0 "[ . 1 . 2]" 3
20 1 28 ALA N 1 63 GLY O 2.700 2.100 3.000 3.218 3.159 3.259 0.259 15 0 "[ . 1 . 2]" 3
21 1 38 ASP OD1 1 63 GLY H 1.900 . 2.200 1.943 1.833 2.183 . 0 0 "[ . 1 . 2]" 3
22 1 38 ASP OD1 1 63 GLY N 2.700 2.100 3.000 2.281 2.177 2.416 . 0 0 "[ . 1 . 2]" 3
23 1 56 VAL O 1 68 GLU H 1.900 . 2.200 2.037 1.979 2.119 . 0 0 "[ . 1 . 2]" 3
24 1 56 VAL O 1 68 GLU N 2.700 2.100 3.000 2.911 2.877 2.957 . 0 0 "[ . 1 . 2]" 3
25 1 58 VAL N 1 66 ASP O 2.700 2.100 3.000 2.921 2.766 3.032 0.032 8 0 "[ . 1 . 2]" 3
26 1 58 VAL H 1 66 ASP O 1.900 . 2.200 1.984 1.806 2.114 . 0 0 "[ . 1 . 2]" 3
27 1 58 VAL O 1 66 ASP N 2.700 2.100 3.000 3.127 3.068 3.163 0.163 9 0 "[ . 1 . 2]" 3
28 1 58 VAL O 1 66 ASP H 1.900 . 2.200 2.244 2.202 2.312 0.112 7 0 "[ . 1 . 2]" 3
29 1 48 GLU O 1 78 VAL N 2.700 2.100 3.000 3.084 3.024 3.139 0.139 12 0 "[ . 1 . 2]" 3
30 1 48 GLU O 1 78 VAL H 1.900 . 2.200 2.135 2.072 2.169 . 0 0 "[ . 1 . 2]" 3
31 1 48 GLU N 1 78 VAL O 2.700 2.100 3.000 3.198 3.134 3.251 0.251 18 0 "[ . 1 . 2]" 3
32 1 48 GLU H 1 78 VAL O 1.900 . 2.200 2.360 2.290 2.419 0.219 13 0 "[ . 1 . 2]" 3
33 1 46 THR O 1 80 ASN H 1.900 . 2.200 2.277 2.226 2.317 0.117 2 0 "[ . 1 . 2]" 3
34 1 46 THR O 1 80 ASN N 2.700 2.100 3.000 2.750 2.712 2.818 . 0 0 "[ . 1 . 2]" 3
35 1 46 THR H 1 80 ASN O 1.900 . 2.200 1.532 1.495 1.592 . 0 0 "[ . 1 . 2]" 3
36 1 46 THR N 1 80 ASN O 2.700 2.100 3.000 2.428 2.395 2.495 . 0 0 "[ . 1 . 2]" 3
37 1 44 VAL H 1 82 THR O 1.900 . 2.200 1.863 1.711 2.028 . 0 0 "[ . 1 . 2]" 3
38 1 44 VAL N 1 82 THR O 2.700 2.100 3.000 2.809 2.662 2.970 . 0 0 "[ . 1 . 2]" 3
39 1 44 VAL O 1 82 THR N 2.700 2.100 3.000 2.720 2.594 2.833 . 0 0 "[ . 1 . 2]" 3
40 1 44 VAL O 1 82 THR H 1.900 . 2.200 1.847 1.698 2.014 . 0 0 "[ . 1 . 2]" 3
41 1 75 GLY O 1 97 VAL H 1.900 . 2.200 1.963 1.798 2.176 . 0 0 "[ . 1 . 2]" 3
42 1 75 GLY O 1 97 VAL N 2.700 2.100 3.000 2.676 2.584 2.788 . 0 0 "[ . 1 . 2]" 3
43 1 75 GLY H 1 97 VAL O 1.900 . 2.200 2.331 2.222 2.429 0.229 3 0 "[ . 1 . 2]" 3
44 1 75 GLY N 1 97 VAL O 2.700 2.100 3.000 2.961 2.796 3.145 0.145 20 0 "[ . 1 . 2]" 3
45 1 77 TYR N 1 95 VAL O 2.700 2.100 3.000 2.440 2.417 2.500 . 0 0 "[ . 1 . 2]" 3
46 1 77 TYR H 1 95 VAL O 1.900 . 2.200 1.516 1.485 1.598 . 0 0 "[ . 1 . 2]" 3
47 1 77 TYR O 1 95 VAL N 2.700 2.100 3.000 2.559 2.493 2.617 . 0 0 "[ . 1 . 2]" 3
48 1 77 TYR O 1 95 VAL H 1.900 . 2.200 1.695 1.588 1.777 . 0 0 "[ . 1 . 2]" 3
49 1 79 ILE H 1 93 LYS O 1.900 . 2.200 2.282 2.247 2.321 0.121 20 0 "[ . 1 . 2]" 3
50 1 79 ILE N 1 93 LYS O 2.700 2.100 3.000 3.261 3.226 3.298 0.298 20 0 "[ . 1 . 2]" 3
51 1 62 ASP OD1 1 64 THR N 2.700 2.100 4.000 2.933 2.572 3.107 . 0 0 "[ . 1 . 2]" 3
52 1 62 ASP OD1 1 64 THR H 1.900 . 3.200 2.118 1.697 2.359 . 0 0 "[ . 1 . 2]" 3
53 1 5 LYS O 1 29 VAL N 2.700 2.100 3.000 2.874 2.706 3.003 0.003 2 0 "[ . 1 . 2]" 3
54 1 5 LYS O 1 29 VAL H 1.900 . 2.200 2.152 1.851 2.313 0.113 2 0 "[ . 1 . 2]" 3
55 1 83 LEU H 1 84 ASP OD1 1.900 . 3.200 5.204 5.133 5.284 2.084 13 20 [************+*****-*] 3
56 1 81 LEU O 1 88 VAL N 2.700 2.100 3.000 3.034 2.934 3.123 0.123 8 0 "[ . 1 . 2]" 3
57 1 81 LEU O 1 88 VAL H 1.900 . 2.200 2.203 2.101 2.318 0.118 8 0 "[ . 1 . 2]" 3
58 1 30 ASP H 1 34 VAL O 1.900 . 2.200 1.654 1.453 2.045 . 0 0 "[ . 1 . 2]" 3
59 1 30 ASP N 1 34 VAL O 2.700 2.100 3.000 2.606 2.421 2.976 . 0 0 "[ . 1 . 2]" 3
60 1 9 GLU H 1 25 LYS O 1.900 . 2.200 2.171 2.120 2.225 0.025 18 0 "[ . 1 . 2]" 3
61 1 9 GLU N 1 25 LYS O 2.700 2.100 3.000 3.070 3.039 3.094 0.094 18 0 "[ . 1 . 2]" 3
62 1 51 ALA H 1 54 ASP OD1 1.900 . 2.200 2.167 2.075 2.216 0.016 2 0 "[ . 1 . 2]" 3
63 1 51 ALA N 1 54 ASP OD1 2.700 2.100 3.000 2.837 2.766 2.911 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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