NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629590 |
5wlx   |
30318 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5wlx
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 9
_Distance_constraint_stats_list.Viol_count 131
_Distance_constraint_stats_list.Viol_total 197.519
_Distance_constraint_stats_list.Viol_max 0.106
_Distance_constraint_stats_list.Viol_rms 0.0480
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0549
_Distance_constraint_stats_list.Viol_average_violations_only 0.0754
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 CYS 2.567 0.103 2 0 "[ . 1 . 2]"
1 10 CYS 3.926 0.102 20 0 "[ . 1 . 2]"
1 17 CYS 3.382 0.106 20 0 "[ . 1 . 2]"
1 18 CYS 2.567 0.103 2 0 "[ . 1 . 2]"
1 23 CYS 3.926 0.102 20 0 "[ . 1 . 2]"
1 30 CYS 3.382 0.106 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 CYS SG 1 18 CYS SG . . 2.000 2.009 1.998 2.095 0.095 14 0 "[ . 1 . 2]" 1
2 1 3 CYS SG 1 18 CYS CB . . 3.000 3.099 3.094 3.103 0.103 2 0 "[ . 1 . 2]" 1
3 1 3 CYS CB 1 18 CYS SG . . 3.000 3.020 2.999 3.101 0.101 14 0 "[ . 1 . 2]" 1
4 1 10 CYS SG 1 23 CYS SG . . 2.000 2.000 1.999 2.001 0.001 3 0 "[ . 1 . 2]" 1
5 1 10 CYS SG 1 23 CYS CB . . 3.000 3.095 3.010 3.102 0.102 20 0 "[ . 1 . 2]" 1
6 1 10 CYS CB 1 23 CYS SG . . 3.000 3.101 3.100 3.102 0.102 20 0 "[ . 1 . 2]" 1
7 1 17 CYS SG 1 30 CYS SG . . 2.000 1.999 1.997 2.000 . 0 0 "[ . 1 . 2]" 1
8 1 17 CYS SG 1 30 CYS CB . . 3.000 3.103 3.101 3.106 0.106 20 0 "[ . 1 . 2]" 1
9 1 17 CYS CB 1 30 CYS SG . . 3.000 3.066 3.008 3.101 0.101 20 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 410
_Distance_constraint_stats_list.Viol_count 845
_Distance_constraint_stats_list.Viol_total 12443.271
_Distance_constraint_stats_list.Viol_max 3.856
_Distance_constraint_stats_list.Viol_rms 0.3430
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0759
_Distance_constraint_stats_list.Viol_average_violations_only 0.7363
_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 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 HIS 83.266 2.461 6 20 [*****+*******-******]
1 5 LYS 2.245 0.184 18 0 "[ . 1 . 2]"
1 6 PHE 183.438 3.856 20 20 [********-**********+]
1 7 LEU 95.629 3.856 20 20 [**-****************+]
1 8 GLY 8.256 0.574 18 5 "[-* . 1 ** + 2]"
1 9 TRP 18.898 1.541 20 20 [****-**************+]
1 10 CYS 41.261 2.461 6 20 [*****+*******-******]
1 11 ARG 45.617 1.541 20 20 [***************-***+]
1 12 GLY 9.890 0.433 20 0 "[ . 1 . 2]"
1 13 GLU 22.630 1.460 6 17 "[*****+*-*** *** * **]"
1 14 LYS 0.001 0.001 12 0 "[ . 1 . 2]"
1 15 ASP 25.034 1.413 8 20 [*******+*****-******]
1 16 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 55.874 1.792 16 20 [*********-*****+****]
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLU 58.608 3.545 11 20 [**********+****-****]
1 20 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 83.870 1.792 16 20 [-**************+****]
1 22 THR 168.664 2.205 14 20 [*******-*****+******]
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 HIS 53.415 0.779 19 20 [*************-****+*]
1 25 VAL 67.479 2.122 14 20 [*************+*****-]
1 26 LYS 41.068 1.711 6 20 [*****+*************-]
1 27 HIS 36.656 1.711 6 20 [****-+**************]
1 28 GLY 16.887 0.942 13 20 [************+**-****]
1 29 TRP 0.002 0.002 20 0 "[ . 1 . 2]"
1 30 CYS 1.207 0.089 17 0 "[ . 1 . 2]"
1 31 VAL 31.847 0.889 19 20 [*******-**********+*]
1 32 TRP 50.120 1.893 18 20 [**-**************+**]
1 33 ASP 40.567 2.205 14 20 [**-**********+******]
1 34 GLY 1.900 0.745 3 1 "[ + . 1 . 2]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 26 LYS H 1 26 LYS QG . . 2.850 2.229 1.950 2.681 . 0 0 "[ . 1 . 2]" 2
2 1 10 CYS H 1 28 GLY QA . . 5.500 2.989 2.841 3.323 . 0 0 "[ . 1 . 2]" 2
3 1 32 TRP QB 1 34 GLY H . . 5.500 5.365 4.661 6.245 0.745 3 1 "[ + . 1 . 2]" 2
4 1 9 TRP HD1 1 11 ARG QD . . 5.500 6.440 6.162 7.041 1.541 20 20 [****-**************+] 2
5 1 29 TRP HB2 1 30 CYS H . . 5.500 2.982 2.965 3.000 . 0 0 "[ . 1 . 2]" 2
6 1 36 ILE H 1 36 ILE MD . . 5.500 3.764 2.047 4.815 . 0 0 "[ . 1 . 2]" 2
7 1 26 LYS HA 1 26 LYS QE . . 5.500 4.176 2.054 4.879 . 0 0 "[ . 1 . 2]" 2
8 1 7 LEU HA 1 7 LEU QD . . 2.400 1.947 1.910 1.983 . 0 0 "[ . 1 . 2]" 2
9 1 7 LEU HA 1 7 LEU HB2 . . 3.000 2.775 2.703 2.964 . 0 0 "[ . 1 . 2]" 2
10 1 7 LEU HA 1 7 LEU HB3 . . 3.000 2.874 2.665 2.947 . 0 0 "[ . 1 . 2]" 2
11 1 5 LYS HA 1 5 LYS QE . . 5.500 3.794 1.966 4.748 . 0 0 "[ . 1 . 2]" 2
12 1 14 LYS HA 1 14 LYS QE . . 5.500 4.357 2.010 5.501 0.001 12 0 "[ . 1 . 2]" 2
13 1 10 CYS HB3 1 11 ARG H . . 5.500 3.059 2.718 3.342 . 0 0 "[ . 1 . 2]" 2
14 1 24 HIS QB 1 29 TRP HE1 . . 5.500 4.944 4.884 4.973 . 0 0 "[ . 1 . 2]" 2
15 1 29 TRP HE1 1 31 VAL HB . . 5.500 4.121 4.078 4.251 . 0 0 "[ . 1 . 2]" 2
16 1 29 TRP HE1 1 31 VAL QG . . 5.500 1.894 1.869 1.906 . 0 0 "[ . 1 . 2]" 2
17 1 7 LEU QD 1 29 TRP HE1 . . 5.500 2.435 2.318 2.494 . 0 0 "[ . 1 . 2]" 2
18 1 9 TRP HE1 1 10 CYS H . . 5.500 5.460 5.083 5.503 0.003 4 0 "[ . 1 . 2]" 2
19 1 9 TRP HE1 1 13 GLU HG3 . . 5.500 5.286 4.561 5.524 0.024 20 0 "[ . 1 . 2]" 2
20 1 9 TRP HE1 1 13 GLU HG2 . . 5.500 5.088 4.380 5.510 0.010 15 0 "[ . 1 . 2]" 2
21 1 21 LEU HA 1 31 VAL H . . 5.500 3.970 3.924 4.031 . 0 0 "[ . 1 . 2]" 2
22 1 22 THR HA 1 31 VAL H . . 5.500 4.942 4.830 4.991 . 0 0 "[ . 1 . 2]" 2
23 1 23 CYS HA 1 31 VAL H . . 5.500 4.607 4.467 4.698 . 0 0 "[ . 1 . 2]" 2
24 1 21 LEU QD 1 31 VAL H . . 5.500 3.015 2.945 3.191 . 0 0 "[ . 1 . 2]" 2
25 1 22 THR MG 1 31 VAL H . . 5.500 4.556 4.480 4.607 . 0 0 "[ . 1 . 2]" 2
26 1 21 LEU QB 1 31 VAL H . . 5.500 3.745 3.728 3.756 . 0 0 "[ . 1 . 2]" 2
27 1 30 CYS QB 1 31 VAL H . . 5.500 3.065 3.044 3.084 . 0 0 "[ . 1 . 2]" 2
28 1 31 VAL H 1 32 TRP H . . 5.500 4.468 4.455 4.473 . 0 0 "[ . 1 . 2]" 2
29 1 7 LEU H 1 31 VAL H . . 5.500 5.507 5.499 5.516 0.016 20 0 "[ . 1 . 2]" 2
30 1 23 CYS H 1 31 VAL H . . 5.500 5.377 5.223 5.470 . 0 0 "[ . 1 . 2]" 2
31 1 30 CYS H 1 31 VAL H . . 5.500 4.581 4.577 4.587 . 0 0 "[ . 1 . 2]" 2
32 1 21 LEU QD 1 22 THR H . . 5.500 3.017 2.991 3.055 . 0 0 "[ . 1 . 2]" 2
33 1 22 THR H 1 33 ASP HB3 . . 5.500 4.464 4.097 5.045 . 0 0 "[ . 1 . 2]" 2
34 1 17 CYS QB 1 22 THR H . . 5.500 3.617 3.542 3.737 . 0 0 "[ . 1 . 2]" 2
35 1 22 THR H 1 31 VAL HB . . 5.500 5.578 5.490 5.684 0.184 19 0 "[ . 1 . 2]" 2
36 1 22 THR H 1 33 ASP HB2 . . 5.500 4.227 3.549 5.500 . 14 0 "[ . 1 . 2]" 2
37 1 22 THR H 1 30 CYS QB . . 5.500 3.131 3.087 3.168 . 0 0 "[ . 1 . 2]" 2
38 1 22 THR H 1 30 CYS HA . . 5.500 3.411 3.387 3.441 . 0 0 "[ . 1 . 2]" 2
39 1 22 THR H 1 31 VAL HA . . 5.500 4.777 4.627 4.837 . 0 0 "[ . 1 . 2]" 2
40 1 22 THR H 1 32 TRP HA . . 5.500 4.887 4.766 4.966 . 0 0 "[ . 1 . 2]" 2
41 1 18 CYS H 1 30 CYS QB . . 5.500 3.866 3.812 3.897 . 0 0 "[ . 1 . 2]" 2
42 1 7 LEU QD 1 8 GLY H . . 5.500 3.834 3.755 3.940 . 0 0 "[ . 1 . 2]" 2
43 1 7 LEU HB3 1 8 GLY H . . 5.500 4.191 4.145 4.300 . 0 0 "[ . 1 . 2]" 2
44 1 8 GLY H 1 29 TRP HB2 . . 5.500 2.766 2.496 3.023 . 0 0 "[ . 1 . 2]" 2
45 1 8 GLY H 1 29 TRP HB3 . . 5.500 4.266 3.982 4.525 . 0 0 "[ . 1 . 2]" 2
46 1 4 HIS HB3 1 8 GLY H . . 5.500 4.520 4.329 4.652 . 0 0 "[ . 1 . 2]" 2
47 1 5 LYS H 1 8 GLY H . . 5.500 5.382 5.232 5.503 0.003 20 0 "[ . 1 . 2]" 2
48 1 7 LEU H 1 21 LEU QD . . 5.500 3.697 3.586 3.795 . 0 0 "[ . 1 . 2]" 2
49 1 22 THR MG 1 33 ASP H . . 5.500 4.311 3.729 4.438 . 0 0 "[ . 1 . 2]" 2
50 1 7 LEU H 1 31 VAL QG . . 5.500 4.302 4.170 4.420 . 0 0 "[ . 1 . 2]" 2
51 1 6 PHE QB 1 7 LEU H . . 5.500 3.503 3.469 3.611 . 0 0 "[ . 1 . 2]" 2
52 1 7 LEU H 1 8 GLY HA3 . . 5.500 5.034 4.956 5.050 . 0 0 "[ . 1 . 2]" 2
53 1 26 LYS H 1 27 HIS HA . . 5.500 5.499 5.492 5.505 0.005 16 0 "[ . 1 . 2]" 2
54 1 7 LEU H 1 8 GLY H . . 5.500 2.771 2.681 2.806 . 0 0 "[ . 1 . 2]" 2
55 1 22 THR H 1 33 ASP H . . 5.500 5.303 4.509 5.502 0.002 18 0 "[ . 1 . 2]" 2
56 1 16 PRO QD 1 17 CYS H . . 5.500 4.870 4.793 5.008 . 0 0 "[ . 1 . 2]" 2
57 1 16 PRO HG3 1 17 CYS H . . 5.500 4.889 4.667 5.433 . 0 0 "[ . 1 . 2]" 2
58 1 4 HIS H 1 18 CYS H . . 5.500 4.179 3.893 4.315 . 0 0 "[ . 1 . 2]" 2
59 1 22 THR H 1 23 CYS H . . 5.500 4.142 4.112 4.177 . 0 0 "[ . 1 . 2]" 2
60 1 22 THR MG 1 23 CYS H . . 5.500 4.178 4.154 4.194 . 0 0 "[ . 1 . 2]" 2
61 1 30 CYS H 1 31 VAL QG . . 5.500 4.401 4.314 4.425 . 0 0 "[ . 1 . 2]" 2
62 1 7 LEU QD 1 30 CYS H . . 5.500 4.667 4.543 4.795 . 0 0 "[ . 1 . 2]" 2
63 1 20 HIS H 1 21 LEU QD . . 5.500 5.024 4.976 5.052 . 0 0 "[ . 1 . 2]" 2
64 1 21 LEU QD 1 30 CYS H . . 5.500 4.445 4.419 4.479 . 0 0 "[ . 1 . 2]" 2
65 1 29 TRP HB3 1 30 CYS H . . 5.500 4.120 4.108 4.130 . 0 0 "[ . 1 . 2]" 2
66 1 7 LEU HA 1 30 CYS H . . 5.500 4.079 3.974 4.190 . 0 0 "[ . 1 . 2]" 2
67 1 8 GLY HA3 1 30 CYS H . . 5.500 4.200 3.960 4.471 . 0 0 "[ . 1 . 2]" 2
68 1 6 PHE HA 1 30 CYS H . . 5.500 4.772 4.608 4.887 . 0 0 "[ . 1 . 2]" 2
69 1 8 GLY H 1 30 CYS H . . 5.500 2.985 2.849 3.177 . 0 0 "[ . 1 . 2]" 2
70 1 26 LYS H 1 27 HIS H . . 5.500 3.013 3.005 3.021 . 0 0 "[ . 1 . 2]" 2
71 1 24 HIS QB 1 27 HIS H . . 5.500 3.404 3.360 3.445 . 0 0 "[ . 1 . 2]" 2
72 1 27 HIS H 1 28 GLY QA . . 5.500 4.593 4.587 4.604 . 0 0 "[ . 1 . 2]" 2
73 1 26 LYS QG 1 27 HIS H . . 2.400 3.830 3.664 4.111 1.711 6 20 [****-+**************] 2
74 1 25 VAL MG1 1 27 HIS H . . 5.500 5.345 5.339 5.349 . 0 0 "[ . 1 . 2]" 2
75 1 25 VAL MG2 1 27 HIS H . . 5.500 5.901 5.893 5.912 0.412 13 0 "[ . 1 . 2]" 2
76 1 8 GLY H 1 9 TRP H . . 5.500 3.945 3.691 4.106 . 0 0 "[ . 1 . 2]" 2
77 1 22 THR MG 1 24 HIS H . . 5.500 6.123 6.116 6.134 0.634 20 20 [***************-***+] 2
78 1 23 CYS HB3 1 24 HIS H . . 5.500 4.331 4.203 4.418 . 0 0 "[ . 1 . 2]" 2
79 1 23 CYS HB2 1 24 HIS H . . 5.500 4.509 4.449 4.589 . 0 0 "[ . 1 . 2]" 2
80 1 24 HIS H 1 31 VAL H . . 5.500 3.997 3.879 4.081 . 0 0 "[ . 1 . 2]" 2
81 1 10 CYS H 1 29 TRP H . . 5.500 4.141 3.872 4.452 . 0 0 "[ . 1 . 2]" 2
82 1 10 CYS H 1 11 ARG HA . . 5.500 4.684 4.537 4.729 . 0 0 "[ . 1 . 2]" 2
83 1 9 TRP H 1 29 TRP HB2 . . 5.500 4.874 4.745 5.062 . 0 0 "[ . 1 . 2]" 2
84 1 10 CYS H 1 29 TRP HB2 . . 5.500 5.111 4.907 5.411 . 0 0 "[ . 1 . 2]" 2
85 1 4 HIS HE1 1 13 GLU HB2 . . 5.500 3.085 2.379 3.606 . 0 0 "[ . 1 . 2]" 2
86 1 4 HIS HE1 1 13 GLU HB3 . . 5.500 3.200 2.169 3.733 . 0 0 "[ . 1 . 2]" 2
87 1 4 HIS HE1 1 13 GLU HG3 . . 5.500 3.711 2.903 4.939 . 0 0 "[ . 1 . 2]" 2
88 1 4 HIS H 1 5 LYS H . . 5.500 4.574 4.479 4.609 . 0 0 "[ . 1 . 2]" 2
89 1 5 LYS H 1 8 GLY HA3 . . 5.500 4.251 4.096 4.422 . 0 0 "[ . 1 . 2]" 2
90 1 5 LYS H 1 21 LEU QD . . 5.500 5.577 5.475 5.684 0.184 18 0 "[ . 1 . 2]" 2
91 1 34 GLY H 1 35 THR H . . 5.500 2.642 2.216 2.793 . 0 0 "[ . 1 . 2]" 2
92 1 25 VAL H 1 26 LYS H . . 5.500 2.630 2.607 2.653 . 0 0 "[ . 1 . 2]" 2
93 1 25 VAL H 1 27 HIS H . . 5.500 4.552 4.528 4.573 . 0 0 "[ . 1 . 2]" 2
94 1 24 HIS H 1 25 VAL H . . 5.500 4.425 4.412 4.442 . 0 0 "[ . 1 . 2]" 2
95 1 24 HIS HD2 1 25 VAL H . . 5.500 5.758 5.684 5.818 0.318 16 0 "[ . 1 . 2]" 2
96 1 24 HIS HE1 1 25 VAL H . . 5.500 4.753 4.725 4.809 . 0 0 "[ . 1 . 2]" 2
97 1 25 VAL H 1 26 LYS HA . . 5.500 5.233 5.212 5.253 . 0 0 "[ . 1 . 2]" 2
98 1 22 THR MG 1 25 VAL H . . 5.500 7.588 7.540 7.622 2.122 14 20 [*************+*****-] 2
99 1 25 VAL H 1 26 LYS HB2 . . 5.500 4.729 4.464 4.886 . 0 0 "[ . 1 . 2]" 2
100 1 5 LYS HB3 1 6 PHE H . . 5.500 2.605 2.557 2.764 . 0 0 "[ . 1 . 2]" 2
101 1 6 PHE H 1 30 CYS QB . . 5.500 5.069 4.932 5.156 . 0 0 "[ . 1 . 2]" 2
102 1 6 PHE H 1 6 PHE QD . . 5.500 4.061 4.029 4.088 . 0 0 "[ . 1 . 2]" 2
103 1 5 LYS H 1 6 PHE H . . 5.500 4.633 4.623 4.644 . 0 0 "[ . 1 . 2]" 2
104 1 18 CYS H 1 19 GLU H . . 5.500 4.514 4.475 4.521 . 0 0 "[ . 1 . 2]" 2
105 1 14 LYS H 1 15 ASP H . . 5.500 3.132 2.711 3.625 . 0 0 "[ . 1 . 2]" 2
106 1 4 HIS HD2 1 15 ASP H . . 5.500 6.611 6.166 6.913 1.413 8 20 [*******+*****-******] 2
107 1 15 ASP H 1 16 PRO QD . . 5.500 4.368 4.368 4.369 . 0 0 "[ . 1 . 2]" 2
108 1 14 LYS QG 1 15 ASP H . . 5.500 4.359 4.010 4.686 . 0 0 "[ . 1 . 2]" 2
109 1 19 GLU H 1 21 LEU QD . . 5.500 4.216 4.082 4.246 . 0 0 "[ . 1 . 2]" 2
110 1 3 CYS H 1 4 HIS H . . 5.500 4.531 4.514 4.568 . 0 0 "[ . 1 . 2]" 2
111 1 35 THR H 1 36 ILE H . . 5.500 4.156 2.399 4.633 . 0 0 "[ . 1 . 2]" 2
112 1 19 GLU H 1 21 LEU H . . 5.500 5.221 5.111 5.265 . 0 0 "[ . 1 . 2]" 2
113 1 20 HIS H 1 21 LEU H . . 5.500 2.654 2.628 2.707 . 0 0 "[ . 1 . 2]" 2
114 1 21 LEU H 1 22 THR H . . 5.500 4.419 4.417 4.442 . 0 0 "[ . 1 . 2]" 2
115 1 22 THR H 1 32 TRP H . . 5.500 5.518 5.345 5.587 0.087 19 0 "[ . 1 . 2]" 2
116 1 7 LEU H 1 32 TRP H . . 5.500 6.045 5.970 6.163 0.663 14 16 "[**- ****** * +**** *]" 2
117 1 32 TRP H 1 33 ASP H . . 5.500 4.613 4.465 4.640 . 0 0 "[ . 1 . 2]" 2
118 1 32 TRP H 1 32 TRP HD1 . . 5.500 3.360 3.331 3.408 . 0 0 "[ . 1 . 2]" 2
119 1 6 PHE QD 1 32 TRP H . . 5.500 4.502 4.381 4.748 . 0 0 "[ . 1 . 2]" 2
120 1 9 TRP HE3 1 11 ARG H . . 5.500 4.769 4.677 4.823 . 0 0 "[ . 1 . 2]" 2
121 1 9 TRP H 1 9 TRP HE3 . . 5.500 4.879 4.833 4.904 . 0 0 "[ . 1 . 2]" 2
122 1 9 TRP HE3 1 10 CYS H . . 5.500 3.938 3.818 3.999 . 0 0 "[ . 1 . 2]" 2
123 1 32 TRP HE3 1 33 ASP H . . 5.500 3.190 3.115 3.296 . 0 0 "[ . 1 . 2]" 2
124 1 26 LYS H 1 28 GLY H . . 5.500 4.230 4.211 4.238 . 0 0 "[ . 1 . 2]" 2
125 1 27 HIS H 1 28 GLY H . . 5.500 2.885 2.876 2.894 . 0 0 "[ . 1 . 2]" 2
126 1 24 HIS H 1 28 GLY H . . 5.500 4.548 4.500 4.609 . 0 0 "[ . 1 . 2]" 2
127 1 21 LEU HA 1 32 TRP HE3 . . 5.500 3.992 3.898 4.014 . 0 0 "[ . 1 . 2]" 2
128 1 26 LYS HA 1 28 GLY H . . 5.500 4.851 4.804 4.870 . 0 0 "[ . 1 . 2]" 2
129 1 21 LEU QD 1 32 TRP HE3 . . 5.500 2.375 2.305 2.403 . 0 0 "[ . 1 . 2]" 2
130 1 21 LEU QB 1 32 TRP HE3 . . 5.500 4.858 4.840 4.904 . 0 0 "[ . 1 . 2]" 2
131 1 27 HIS HB2 1 28 GLY H . . 5.500 2.478 2.463 2.496 . 0 0 "[ . 1 . 2]" 2
132 1 24 HIS HE1 1 26 LYS H . . 5.500 3.502 3.465 3.524 . 0 0 "[ . 1 . 2]" 2
133 1 6 PHE QD 1 7 LEU H . . 5.500 3.089 2.744 3.278 . 0 0 "[ . 1 . 2]" 2
134 1 4 HIS H 1 4 HIS HD2 . . 5.500 2.263 2.053 2.468 . 0 0 "[ . 1 . 2]" 2
135 1 10 CYS H 1 11 ARG H . . 5.500 2.019 1.862 2.058 . 0 0 "[ . 1 . 2]" 2
136 1 7 LEU H 1 29 TRP HD1 . . 5.500 3.130 2.968 3.258 . 0 0 "[ . 1 . 2]" 2
137 1 29 TRP HD1 1 30 CYS H . . 5.500 3.847 3.834 3.867 . 0 0 "[ . 1 . 2]" 2
138 1 29 TRP HD1 1 31 VAL H . . 5.500 4.472 4.451 4.504 . 0 0 "[ . 1 . 2]" 2
139 1 6 PHE QD 1 31 VAL H . . 5.500 5.228 5.060 5.387 . 0 0 "[ . 1 . 2]" 2
140 1 9 TRP HE1 1 11 ARG H . . 5.500 4.603 4.530 4.704 . 0 0 "[ . 1 . 2]" 2
141 1 12 GLY H 1 13 GLU H . . 5.500 2.911 2.789 2.992 . 0 0 "[ . 1 . 2]" 2
142 1 6 PHE QE 1 32 TRP HE1 . . 5.500 3.182 2.800 3.406 . 0 0 "[ . 1 . 2]" 2
143 1 6 PHE QE 1 7 LEU H . . 5.500 4.040 3.878 4.148 . 0 0 "[ . 1 . 2]" 2
144 1 13 GLU H 1 14 LYS H . . 5.500 4.472 4.316 4.548 . 0 0 "[ . 1 . 2]" 2
145 1 10 CYS H 1 29 TRP HE3 . . 5.500 5.286 5.161 5.445 . 0 0 "[ . 1 . 2]" 2
146 1 9 TRP HZ3 1 10 CYS H . . 5.500 5.387 5.224 5.459 . 0 0 "[ . 1 . 2]" 2
147 1 20 HIS H 1 20 HIS HD2 . . 5.500 4.008 2.253 4.981 . 0 0 "[ . 1 . 2]" 2
148 1 24 HIS H 1 24 HIS HD2 . . 5.500 4.920 4.887 4.968 . 0 0 "[ . 1 . 2]" 2
149 1 9 TRP H 1 9 TRP HD1 . . 5.500 5.272 5.118 5.361 . 0 0 "[ . 1 . 2]" 2
150 1 9 TRP HD1 1 10 CYS H . . 5.500 4.723 4.427 4.792 . 0 0 "[ . 1 . 2]" 2
151 1 6 PHE QD 1 32 TRP HE1 . . 5.500 4.394 4.271 4.597 . 0 0 "[ . 1 . 2]" 2
152 1 9 TRP HE3 1 29 TRP HE3 . . 5.500 4.434 4.202 5.175 . 0 0 "[ . 1 . 2]" 2
153 1 6 PHE QE 1 21 LEU QD . . 5.500 2.150 2.035 2.229 . 0 0 "[ . 1 . 2]" 2
154 1 6 PHE QE 1 31 VAL QG . . 5.500 3.693 3.615 3.800 . 0 0 "[ . 1 . 2]" 2
155 1 6 PHE QE 1 32 TRP QB . . 5.500 3.926 3.735 4.245 . 0 0 "[ . 1 . 2]" 2
156 1 9 TRP HA 1 9 TRP HZ3 . . 5.500 4.594 4.510 4.628 . 0 0 "[ . 1 . 2]" 2
157 1 9 TRP HH2 1 11 ARG QD . . 5.500 2.730 2.555 2.852 . 0 0 "[ . 1 . 2]" 2
158 1 22 THR MG 1 24 HIS HD2 . . 5.500 6.213 6.098 6.279 0.779 19 20 [*************-****+*] 2
159 1 19 GLU HG3 1 20 HIS HD2 . . 5.500 4.246 2.015 5.298 . 0 0 "[ . 1 . 2]" 2
160 1 21 LEU QD 1 32 TRP HZ3 . . 5.500 2.860 2.824 2.908 . 0 0 "[ . 1 . 2]" 2
161 1 21 LEU HG 1 32 TRP HH2 . . 5.500 4.766 4.678 4.970 . 0 0 "[ . 1 . 2]" 2
162 1 6 PHE QB 1 32 TRP HD1 . . 5.500 6.941 6.755 7.393 1.893 18 20 [**-**************+**] 2
163 1 32 TRP QB 1 32 TRP HZ3 . . 5.500 5.124 5.114 5.140 . 0 0 "[ . 1 . 2]" 2
164 1 20 HIS QB 1 32 TRP HH2 . . 5.500 5.104 5.024 5.244 . 0 0 "[ . 1 . 2]" 2
165 1 32 TRP HA 1 32 TRP HZ3 . . 5.500 4.322 4.281 4.344 . 0 0 "[ . 1 . 2]" 2
166 1 3 CYS HA 1 4 HIS HD2 . . 5.500 3.354 3.168 3.505 . 0 0 "[ . 1 . 2]" 2
167 1 29 TRP HD1 1 30 CYS HA . . 5.500 4.393 4.368 4.424 . 0 0 "[ . 1 . 2]" 2
168 1 29 TRP HD1 1 31 VAL HA . . 5.500 3.497 3.478 3.531 . 0 0 "[ . 1 . 2]" 2
169 1 29 TRP HZ2 1 31 VAL QG . . 5.500 3.725 3.706 3.753 . 0 0 "[ . 1 . 2]" 2
170 1 6 PHE QD 1 21 LEU QB . . 5.500 4.355 4.182 4.497 . 0 0 "[ . 1 . 2]" 2
171 1 6 PHE QD 1 31 VAL QG . . 5.500 4.735 4.672 4.806 . 0 0 "[ . 1 . 2]" 2
172 1 6 PHE QD 1 7 LEU HB2 . . 5.500 3.047 2.687 3.700 . 0 0 "[ . 1 . 2]" 2
173 1 10 CYS HB2 1 11 ARG H . . 5.500 3.423 3.007 3.978 . 0 0 "[ . 1 . 2]" 2
174 1 7 LEU HG 1 29 TRP HD1 . . 5.500 5.097 4.809 5.240 . 0 0 "[ . 1 . 2]" 2
175 1 7 LEU QD 1 29 TRP HZ2 . . 5.500 3.477 3.382 3.588 . 0 0 "[ . 1 . 2]" 2
176 1 6 PHE QD 1 7 LEU HB3 . . 5.500 4.496 4.142 5.219 . 0 0 "[ . 1 . 2]" 2
177 1 7 LEU QD 1 29 TRP HD1 . . 5.500 2.365 2.124 2.491 . 0 0 "[ . 1 . 2]" 2
178 1 29 TRP H 1 31 VAL QG . . 5.500 3.981 3.938 4.061 . 0 0 "[ . 1 . 2]" 2
179 1 29 TRP H 1 29 TRP HD1 . . 5.500 4.517 4.495 4.537 . 0 0 "[ . 1 . 2]" 2
180 1 29 TRP H 1 29 TRP HE3 . . 5.500 3.847 3.808 3.882 . 0 0 "[ . 1 . 2]" 2
181 1 28 GLY H 1 29 TRP H . . 5.500 2.195 2.192 2.198 . 0 0 "[ . 1 . 2]" 2
182 1 27 HIS H 1 29 TRP H . . 5.500 4.701 4.685 4.715 . 0 0 "[ . 1 . 2]" 2
183 1 29 TRP H 1 30 CYS H . . 5.500 4.188 4.182 4.195 . 0 0 "[ . 1 . 2]" 2
184 1 24 HIS H 1 29 TRP H . . 5.500 3.389 3.322 3.451 . 0 0 "[ . 1 . 2]" 2
185 1 21 LEU HA 1 33 ASP H . . 5.500 3.450 2.691 3.618 . 0 0 "[ . 1 . 2]" 2
186 1 27 HIS H 1 27 HIS HD2 . . 5.500 4.883 4.871 4.911 . 0 0 "[ . 1 . 2]" 2
187 1 10 CYS H 1 29 TRP HA . . 5.500 3.147 2.874 3.517 . 0 0 "[ . 1 . 2]" 2
188 1 11 ARG H 1 29 TRP HA . . 5.500 4.919 4.724 5.071 . 0 0 "[ . 1 . 2]" 2
189 1 29 TRP HA 1 29 TRP HE3 . . 5.500 4.512 4.504 4.516 . 0 0 "[ . 1 . 2]" 2
190 1 9 TRP HE3 1 29 TRP HA . . 5.500 5.030 4.750 5.502 0.002 20 0 "[ . 1 . 2]" 2
191 1 6 PHE QD 1 31 VAL HA . . 5.500 3.753 3.642 3.819 . 0 0 "[ . 1 . 2]" 2
192 1 6 PHE QE 1 31 VAL HA . . 5.500 2.137 1.993 2.355 . 0 0 "[ . 1 . 2]" 2
193 1 24 HIS H 1 30 CYS HA . . 5.500 2.678 2.565 2.718 . 0 0 "[ . 1 . 2]" 2
194 1 4 HIS H 1 17 CYS HA . . 5.500 2.832 2.439 2.978 . 0 0 "[ . 1 . 2]" 2
195 1 32 TRP HA 1 32 TRP HE3 . . 5.500 2.025 1.980 2.054 . 0 0 "[ . 1 . 2]" 2
196 1 7 LEU HA 1 29 TRP HA . . 5.500 4.312 4.273 4.374 . 0 0 "[ . 1 . 2]" 2
197 1 17 CYS QB 1 21 LEU HA . . 5.500 4.173 4.114 4.268 . 0 0 "[ . 1 . 2]" 2
198 1 21 LEU QD 1 31 VAL HA . . 5.500 2.812 2.772 2.841 . 0 0 "[ . 1 . 2]" 2
199 1 23 CYS HA 1 30 CYS HA . . 5.500 2.893 2.760 2.964 . 0 0 "[ . 1 . 2]" 2
200 1 24 HIS HD2 1 31 VAL H . . 5.500 4.486 4.448 4.512 . 0 0 "[ . 1 . 2]" 2
201 1 13 GLU HA 1 15 ASP H . . 5.500 4.644 4.099 4.952 . 0 0 "[ . 1 . 2]" 2
202 1 9 TRP HA 1 9 TRP HE3 . . 5.500 2.425 2.324 2.457 . 0 0 "[ . 1 . 2]" 2
203 1 35 THR HB 1 36 ILE H . . 5.500 3.310 1.983 4.506 . 0 0 "[ . 1 . 2]" 2
204 1 4 HIS HD2 1 10 CYS HA . . 5.500 7.563 7.140 7.961 2.461 6 20 [*****+*******-******] 2
205 1 9 TRP HA 1 11 ARG H . . 5.500 3.764 3.743 3.832 . 0 0 "[ . 1 . 2]" 2
206 1 9 TRP HD1 1 10 CYS HA . . 5.500 4.944 4.588 5.094 . 0 0 "[ . 1 . 2]" 2
207 1 9 TRP HA 1 29 TRP HA . . 5.500 3.307 3.123 3.530 . 0 0 "[ . 1 . 2]" 2
208 1 24 HIS QB 1 29 TRP H . . 5.500 2.084 2.066 2.111 . 0 0 "[ . 1 . 2]" 2
209 1 11 ARG HA 1 13 GLU H . . 5.500 3.772 3.682 3.850 . 0 0 "[ . 1 . 2]" 2
210 1 6 PHE HA 1 6 PHE QE . . 5.500 4.337 4.234 4.389 . 0 0 "[ . 1 . 2]" 2
211 1 24 HIS HA 1 26 LYS H . . 5.500 4.112 4.101 4.127 . 0 0 "[ . 1 . 2]" 2
212 1 5 LYS HA 1 18 CYS H . . 5.500 5.326 5.199 5.430 . 0 0 "[ . 1 . 2]" 2
213 1 6 PHE HA 1 8 GLY H . . 5.500 3.516 3.473 3.612 . 0 0 "[ . 1 . 2]" 2
214 1 8 GLY H 1 30 CYS QB . . 5.500 3.530 3.393 3.662 . 0 0 "[ . 1 . 2]" 2
215 1 17 CYS QB 1 18 CYS H . . 5.500 2.020 1.930 2.114 . 0 0 "[ . 1 . 2]" 2
216 1 3 CYS HB2 1 18 CYS H . . 5.500 2.846 2.788 2.933 . 0 0 "[ . 1 . 2]" 2
217 1 4 HIS HB2 1 18 CYS H . . 5.500 4.121 3.918 4.243 . 0 0 "[ . 1 . 2]" 2
218 1 3 CYS HB3 1 18 CYS H . . 5.500 4.475 4.399 4.559 . 0 0 "[ . 1 . 2]" 2
219 1 18 CYS HB2 1 19 GLU H . . 5.500 3.195 2.885 3.260 . 0 0 "[ . 1 . 2]" 2
220 1 7 LEU H 1 30 CYS QB . . 5.500 3.306 3.113 3.440 . 0 0 "[ . 1 . 2]" 2
221 1 20 HIS QB 1 32 TRP HZ3 . . 5.500 2.940 2.855 3.092 . 0 0 "[ . 1 . 2]" 2
222 1 9 TRP HH2 1 28 GLY QA . . 5.500 4.655 4.265 5.233 . 0 0 "[ . 1 . 2]" 2
223 1 9 TRP HZ2 1 11 ARG QD . . 5.500 3.033 2.780 3.606 . 0 0 "[ . 1 . 2]" 2
224 1 9 TRP HZ3 1 28 GLY QA . . 5.500 4.086 3.720 4.607 . 0 0 "[ . 1 . 2]" 2
225 1 20 HIS QB 1 32 TRP HE3 . . 5.500 2.736 2.676 2.799 . 0 0 "[ . 1 . 2]" 2
226 1 4 HIS HB2 1 5 LYS H . . 5.500 4.213 4.118 4.402 . 0 0 "[ . 1 . 2]" 2
227 1 24 HIS QB 1 25 VAL H . . 5.500 3.775 3.756 3.791 . 0 0 "[ . 1 . 2]" 2
228 1 4 HIS HB3 1 5 LYS H . . 5.500 3.190 3.027 3.511 . 0 0 "[ . 1 . 2]" 2
229 1 31 VAL HB 1 32 TRP H . . 5.500 2.562 2.536 2.635 . 0 0 "[ . 1 . 2]" 2
230 1 24 HIS QB 1 28 GLY H . . 5.500 2.245 2.213 2.300 . 0 0 "[ . 1 . 2]" 2
231 1 6 PHE QE 1 31 VAL HB . . 5.500 3.962 3.840 4.063 . 0 0 "[ . 1 . 2]" 2
232 1 9 TRP H 1 29 TRP HB3 . . 5.500 5.131 5.009 5.359 . 0 0 "[ . 1 . 2]" 2
233 1 10 CYS H 1 29 TRP HB3 . . 5.500 4.234 4.082 4.460 . 0 0 "[ . 1 . 2]" 2
234 1 4 HIS HE1 1 13 GLU HG2 . . 5.500 4.788 3.478 5.439 . 0 0 "[ . 1 . 2]" 2
235 1 5 LYS HB2 1 6 PHE H . . 5.500 3.725 3.531 3.935 . 0 0 "[ . 1 . 2]" 2
236 1 18 CYS HB3 1 19 GLU H . . 5.500 1.941 1.927 1.955 . 0 0 "[ . 1 . 2]" 2
237 1 13 GLU H 1 13 GLU HG2 . . 5.500 2.886 2.421 4.105 . 0 0 "[ . 1 . 2]" 2
238 1 9 TRP HD1 1 13 GLU HG2 . . 5.500 3.871 2.716 4.372 . 0 0 "[ . 1 . 2]" 2
239 1 4 HIS HD2 1 15 ASP HB2 . . 5.500 4.594 4.198 4.940 . 0 0 "[ . 1 . 2]" 2
240 1 4 HIS HD2 1 15 ASP HB3 . . 5.500 4.059 3.583 4.523 . 0 0 "[ . 1 . 2]" 2
241 1 6 PHE QB 1 32 TRP HZ2 . . 5.500 3.941 3.715 4.439 . 0 0 "[ . 1 . 2]" 2
242 1 24 HIS HD2 1 31 VAL HB . . 5.500 4.072 3.960 4.129 . 0 0 "[ . 1 . 2]" 2
243 1 6 PHE QD 1 7 LEU HA . . 5.500 4.705 4.648 4.809 . 0 0 "[ . 1 . 2]" 2
244 1 6 PHE QD 1 32 TRP QB . . 5.500 5.662 5.522 5.979 0.479 18 0 "[ . 1 . 2]" 2
245 1 11 ARG H 1 28 GLY QA . . 2.700 2.552 2.302 2.824 0.124 19 0 "[ . 1 . 2]" 2
246 1 6 PHE QD 1 30 CYS QB . . 5.500 3.512 3.039 3.817 . 0 0 "[ . 1 . 2]" 2
247 1 19 GLU HA 1 21 LEU H . . 5.500 3.653 3.575 3.702 . 0 0 "[ . 1 . 2]" 2
248 1 18 CYS H 1 21 LEU QB . . 5.500 2.847 2.797 2.886 . 0 0 "[ . 1 . 2]" 2
249 1 25 VAL HB 1 26 LYS H . . 5.500 2.373 2.371 2.375 . 0 0 "[ . 1 . 2]" 2
250 1 16 PRO HG2 1 17 CYS H . . 5.500 4.203 3.964 4.764 . 0 0 "[ . 1 . 2]" 2
251 1 32 TRP QB 1 33 ASP H . . 5.500 2.893 2.719 3.381 . 0 0 "[ . 1 . 2]" 2
252 1 9 TRP HA 1 29 TRP HB3 . . 5.500 3.572 3.496 3.809 . 0 0 "[ . 1 . 2]" 2
253 1 9 TRP HA 1 29 TRP HB2 . . 5.500 4.375 4.268 4.607 . 0 0 "[ . 1 . 2]" 2
254 1 25 VAL MG1 1 26 LYS HA . . 5.500 3.268 3.263 3.272 . 0 0 "[ . 1 . 2]" 2
255 1 25 VAL MG2 1 26 LYS HA . . 5.500 5.367 5.366 5.368 . 0 0 "[ . 1 . 2]" 2
256 1 22 THR MG 1 24 HIS HA . . 5.500 6.151 6.141 6.163 0.663 16 20 [***************+***-] 2
257 1 24 HIS HA 1 31 VAL QG . . 5.500 4.088 4.025 4.165 . 0 0 "[ . 1 . 2]" 2
258 1 11 ARG QG 1 12 GLY HA2 . . 5.500 5.789 5.707 5.933 0.433 20 0 "[ . 1 . 2]" 2
259 1 6 PHE HA 1 30 CYS QB . . 5.500 2.932 2.784 3.048 . 0 0 "[ . 1 . 2]" 2
260 1 4 HIS HB3 1 8 GLY HA3 . . 5.500 3.425 3.147 3.753 . 0 0 "[ . 1 . 2]" 2
261 1 21 LEU QB 1 22 THR HB . . 5.500 5.661 5.649 5.668 0.168 20 0 "[ . 1 . 2]" 2
262 1 17 CYS QB 1 21 LEU QD . . 2.550 2.418 2.396 2.454 . 0 0 "[ . 1 . 2]" 2
263 1 4 HIS HB3 1 21 LEU QD . . 5.500 5.181 4.921 5.291 . 0 0 "[ . 1 . 2]" 2
264 1 22 THR MG 1 31 VAL HB . . 5.500 6.209 6.061 6.381 0.881 20 20 [*******-***********+] 2
265 1 6 PHE QB 1 21 LEU QD . . 2.900 3.116 3.012 3.217 0.317 11 0 "[ . 1 . 2]" 2
266 1 7 LEU QD 1 29 TRP HB3 . . 5.500 2.839 2.575 3.451 . 0 0 "[ . 1 . 2]" 2
267 1 7 LEU QD 1 29 TRP HB2 . . 5.500 2.585 2.392 2.934 . 0 0 "[ . 1 . 2]" 2
268 1 21 LEU QD 1 30 CYS QB . . 2.400 2.131 2.114 2.150 . 0 0 "[ . 1 . 2]" 2
269 1 21 LEU QD 1 32 TRP QB . . 5.500 3.695 3.679 3.734 . 0 0 "[ . 1 . 2]" 2
270 1 6 PHE HA 1 21 LEU QD . . 2.400 2.594 2.502 2.638 0.238 5 0 "[ . 1 . 2]" 2
271 1 17 CYS QB 1 21 LEU QB . . 5.500 2.025 1.990 2.089 . 0 0 "[ . 1 . 2]" 2
272 1 21 LEU QB 1 30 CYS QB . . 5.500 1.971 1.967 1.980 . 0 0 "[ . 1 . 2]" 2
273 1 15 ASP HA 1 16 PRO HG2 . . 5.500 4.598 4.592 4.600 . 0 0 "[ . 1 . 2]" 2
274 1 5 LYS HA 1 30 CYS QB . . 5.500 5.497 5.327 5.589 0.089 17 0 "[ . 1 . 2]" 2
275 1 24 HIS QB 1 27 HIS HA . . 5.500 4.717 4.670 4.759 . 0 0 "[ . 1 . 2]" 2
276 1 4 HIS HB3 1 8 GLY HA2 . . 5.500 5.091 4.701 5.501 0.001 18 0 "[ . 1 . 2]" 2
277 1 6 PHE HA 1 7 LEU HA . . 5.500 4.407 4.387 4.417 . 0 0 "[ . 1 . 2]" 2
278 1 4 HIS HB2 1 17 CYS HA . . 5.500 2.769 2.405 2.914 . 0 0 "[ . 1 . 2]" 2
279 1 4 HIS HB3 1 17 CYS HA . . 5.500 4.508 4.144 4.663 . 0 0 "[ . 1 . 2]" 2
280 1 21 LEU HA 1 33 ASP HB2 . . 5.500 3.909 3.434 4.818 . 0 0 "[ . 1 . 2]" 2
281 1 24 HIS QB 1 27 HIS HD2 . . 5.500 4.409 4.344 4.460 . 0 0 "[ . 1 . 2]" 2
282 1 21 LEU HA 1 33 ASP HB3 . . 5.500 3.595 3.103 4.838 . 0 0 "[ . 1 . 2]" 2
283 1 17 CYS HA 1 21 LEU QB . . 5.500 4.203 4.142 4.298 . 0 0 "[ . 1 . 2]" 2
284 1 21 LEU QB 1 32 TRP HA . . 5.500 4.689 4.650 4.711 . 0 0 "[ . 1 . 2]" 2
285 1 15 ASP HA 1 16 PRO HG3 . . 5.500 4.537 4.533 4.540 . 0 0 "[ . 1 . 2]" 2
286 1 24 HIS HA 1 25 VAL HB . . 5.500 4.600 4.598 4.601 . 0 0 "[ . 1 . 2]" 2
287 1 4 HIS HA 1 5 LYS QD . . 5.500 5.136 4.647 5.522 0.022 11 0 "[ . 1 . 2]" 2
288 1 30 CYS HA 1 31 VAL QG . . 5.500 3.277 3.256 3.298 . 0 0 "[ . 1 . 2]" 2
289 1 21 LEU HA 1 31 VAL QG . . 5.500 4.235 4.180 4.280 . 0 0 "[ . 1 . 2]" 2
290 1 21 LEU HA 1 22 THR MG . . 5.500 3.154 3.139 3.170 . 0 0 "[ . 1 . 2]" 2
291 1 22 THR MG 1 33 ASP HA . . 5.500 4.221 3.071 4.468 . 0 0 "[ . 1 . 2]" 2
292 1 21 LEU QB 1 22 THR HA . . 5.500 3.928 3.922 3.932 . 0 0 "[ . 1 . 2]" 2
293 1 23 CYS HA 1 31 VAL QG . . 5.500 4.883 4.813 4.943 . 0 0 "[ . 1 . 2]" 2
294 1 22 THR MG 1 30 CYS HA . . 5.500 5.528 5.522 5.534 0.034 18 0 "[ . 1 . 2]" 2
295 1 22 THR MG 1 31 VAL HA . . 5.500 6.298 6.135 6.389 0.889 19 20 [*************-****+*] 2
296 1 17 CYS HA 1 21 LEU HG . . 5.500 6.576 6.467 6.744 1.244 18 20 [*********-*******+**] 2
297 1 21 LEU HG 1 32 TRP HA . . 5.500 4.023 3.976 4.171 . 0 0 "[ . 1 . 2]" 2
298 1 27 HIS HB3 1 28 GLY QA . . 5.500 4.324 4.309 4.346 . 0 0 "[ . 1 . 2]" 2
299 1 27 HIS HB3 1 28 GLY H . . 5.500 3.254 3.237 3.293 . 0 0 "[ . 1 . 2]" 2
300 1 21 LEU QD 1 32 TRP HA . . 5.500 1.959 1.951 1.976 . 0 0 "[ . 1 . 2]" 2
301 1 7 LEU QD 1 31 VAL HA . . 5.500 4.005 3.236 4.377 . 0 0 "[ . 1 . 2]" 2
302 1 6 PHE QD 1 7 LEU QD . . 5.500 3.455 2.753 3.776 . 0 0 "[ . 1 . 2]" 2
303 1 6 PHE QD 1 21 LEU QD . . 5.500 1.865 1.813 1.959 . 0 0 "[ . 1 . 2]" 2
304 1 6 PHE QD 1 7 LEU HG . . 5.500 4.659 4.167 4.914 . 0 0 "[ . 1 . 2]" 2
305 1 6 PHE QE 1 7 LEU HG . . 5.500 4.815 4.187 5.038 . 0 0 "[ . 1 . 2]" 2
306 1 6 PHE QE 1 7 LEU QD . . 5.500 3.074 2.511 3.281 . 0 0 "[ . 1 . 2]" 2
307 1 21 LEU QD 1 32 TRP H . . 5.500 3.054 2.994 3.084 . 0 0 "[ . 1 . 2]" 2
308 1 6 PHE H 1 21 LEU QD . . 5.500 3.723 3.666 3.781 . 0 0 "[ . 1 . 2]" 2
309 1 21 LEU QD 1 33 ASP H . . 5.500 3.372 2.934 3.485 . 0 0 "[ . 1 . 2]" 2
310 1 7 LEU H 1 7 LEU HG . . 5.500 4.912 4.489 5.073 . 0 0 "[ . 1 . 2]" 2
311 1 9 TRP HE1 1 11 ARG QB . . 5.500 3.137 2.995 3.547 . 0 0 "[ . 1 . 2]" 2
312 1 9 TRP HE1 1 11 ARG QG . . 5.500 5.230 5.098 5.522 0.022 20 0 "[ . 1 . 2]" 2
313 1 18 CYS H 1 21 LEU QD . . 5.500 2.075 1.989 2.181 . 0 0 "[ . 1 . 2]" 2
314 1 21 LEU HG 1 22 THR H . . 5.500 4.827 4.805 4.850 . 0 0 "[ . 1 . 2]" 2
315 1 21 LEU QB 1 22 THR H . . 2.400 2.504 2.468 2.526 0.126 20 0 "[ . 1 . 2]" 2
316 1 7 LEU HA 1 29 TRP HE1 . . 5.500 4.257 4.158 4.350 . 0 0 "[ . 1 . 2]" 2
317 1 9 TRP HE1 1 11 ARG QD . . 5.500 4.869 4.636 5.507 0.007 20 0 "[ . 1 . 2]" 2
318 1 29 TRP HD1 1 31 VAL QG . . 2.400 2.224 2.197 2.320 . 0 0 "[ . 1 . 2]" 2
319 1 11 ARG H 1 11 ARG QB . . 2.550 2.339 2.298 2.372 . 0 0 "[ . 1 . 2]" 2
320 1 21 LEU HG 1 32 TRP HZ3 . . 5.500 2.893 2.829 3.094 . 0 0 "[ . 1 . 2]" 2
321 1 24 HIS HE1 1 26 LYS QG . . 5.500 3.145 2.730 3.959 . 0 0 "[ . 1 . 2]" 2
322 1 24 HIS HD2 1 31 VAL QG . . 5.500 1.873 1.832 1.906 . 0 0 "[ . 1 . 2]" 2
323 1 24 HIS HE1 1 26 LYS HB2 . . 5.500 2.079 2.011 2.141 . 0 0 "[ . 1 . 2]" 2
324 1 24 HIS HE1 1 26 LYS HB3 . . 5.500 3.597 3.277 3.739 . 0 0 "[ . 1 . 2]" 2
325 1 9 TRP HD1 1 13 GLU HG3 . . 5.500 3.501 2.914 4.514 . 0 0 "[ . 1 . 2]" 2
326 1 19 GLU HB2 1 20 HIS HD2 . . 5.500 3.268 2.215 5.482 . 0 0 "[ . 1 . 2]" 2
327 1 19 GLU HG2 1 20 HIS HD2 . . 5.500 4.479 2.232 5.430 . 0 0 "[ . 1 . 2]" 2
328 1 19 GLU HB3 1 20 HIS HD2 . . 5.500 3.366 2.000 5.416 . 0 0 "[ . 1 . 2]" 2
329 1 13 GLU H 1 13 GLU HG3 . . 5.500 3.417 2.646 4.181 . 0 0 "[ . 1 . 2]" 2
330 1 9 TRP HZ2 1 11 ARG QB . . 5.500 2.659 2.617 2.732 . 0 0 "[ . 1 . 2]" 2
331 1 9 TRP HZ2 1 11 ARG QG . . 5.500 4.446 4.323 4.615 . 0 0 "[ . 1 . 2]" 2
332 1 5 LYS HG2 1 6 PHE H . . 5.500 4.733 3.637 4.900 . 0 0 "[ . 1 . 2]" 2
333 1 5 LYS HG3 1 6 PHE H . . 5.500 4.989 4.649 5.175 . 0 0 "[ . 1 . 2]" 2
334 1 5 LYS H 1 5 LYS HG3 . . 5.500 3.371 2.522 3.718 . 0 0 "[ . 1 . 2]" 2
335 1 5 LYS H 1 5 LYS HG2 . . 5.500 2.259 1.997 3.872 . 0 0 "[ . 1 . 2]" 2
336 1 5 LYS H 1 5 LYS QD . . 5.500 3.739 3.401 4.051 . 0 0 "[ . 1 . 2]" 2
337 1 24 HIS H 1 31 VAL QG . . 5.500 3.755 3.683 3.807 . 0 0 "[ . 1 . 2]" 2
338 1 26 LYS HB2 1 27 HIS H . . 5.500 2.087 1.986 2.317 . 0 0 "[ . 1 . 2]" 2
339 1 26 LYS HB3 1 27 HIS H . . 5.500 3.049 2.715 3.217 . 0 0 "[ . 1 . 2]" 2
340 1 10 CYS H 1 11 ARG QG . . 5.500 3.910 3.736 4.024 . 0 0 "[ . 1 . 2]" 2
341 1 10 CYS H 1 11 ARG QB . . 5.500 3.886 3.706 3.935 . 0 0 "[ . 1 . 2]" 2
342 1 14 LYS H 1 14 LYS QD . . 5.500 4.214 2.494 4.822 . 0 0 "[ . 1 . 2]" 2
343 1 7 LEU HB2 1 8 GLY H . . 5.500 4.388 4.197 4.489 . 0 0 "[ . 1 . 2]" 2
344 1 11 ARG QG 1 12 GLY H . . 5.500 3.994 3.877 4.100 . 0 0 "[ . 1 . 2]" 2
345 1 21 LEU QD 1 32 TRP HZ2 . . 5.500 4.325 4.268 4.453 . 0 0 "[ . 1 . 2]" 2
346 1 21 LEU QD 1 32 TRP HH2 . . 5.500 3.596 3.537 3.729 . 0 0 "[ . 1 . 2]" 2
347 1 17 CYS QB 1 21 LEU HG . . 5.500 4.174 4.135 4.260 . 0 0 "[ . 1 . 2]" 2
348 1 24 HIS QB 1 31 VAL QG . . 5.500 2.373 2.315 2.466 . 0 0 "[ . 1 . 2]" 2
349 1 11 ARG QB 1 11 ARG QD . . 2.550 2.145 2.072 2.226 . 0 0 "[ . 1 . 2]" 2
350 1 11 ARG QB 1 28 GLY QA . . 2.550 3.383 3.211 3.492 0.942 13 20 [************+**-****] 2
351 1 7 LEU HA 1 31 VAL QG . . 5.500 4.164 4.117 4.235 . 0 0 "[ . 1 . 2]" 2
352 1 22 THR MG 1 24 HIS QB . . 5.500 5.921 5.875 5.974 0.474 20 0 "[ . 1 . 2]" 2
353 1 27 HIS HB2 1 28 GLY QA . . 5.500 4.313 4.299 4.331 . 0 0 "[ . 1 . 2]" 2
354 1 8 GLY HA3 1 21 LEU QD . . 5.500 5.913 5.775 6.074 0.574 18 5 "[-* . 1 ** + 2]" 2
355 1 5 LYS HA 1 21 LEU QD . . 5.500 4.213 4.087 4.371 . 0 0 "[ . 1 . 2]" 2
356 1 7 LEU QD 1 31 VAL QG . . 5.500 3.050 2.703 3.298 . 0 0 "[ . 1 . 2]" 2
357 1 11 ARG QG 1 12 GLY HA3 . . 5.500 5.706 5.648 5.745 0.245 6 0 "[ . 1 . 2]" 2
358 1 21 LEU HG 1 32 TRP HE3 . . 5.500 3.299 3.262 3.509 . 0 0 "[ . 1 . 2]" 2
359 1 21 LEU H 1 21 LEU HG . . 5.500 3.509 3.412 3.532 . 0 0 "[ . 1 . 2]" 2
360 1 31 VAL QG 1 32 TRP H . . 5.500 3.219 3.196 3.244 . 0 0 "[ . 1 . 2]" 2
361 1 36 ILE H 1 36 ILE HG12 . . 5.500 3.767 2.127 5.211 . 0 0 "[ . 1 . 2]" 2
362 1 35 THR MG 1 36 ILE H . . 5.500 3.932 3.437 4.317 . 0 0 "[ . 1 . 2]" 2
363 1 21 LEU QB 1 32 TRP H . . 5.500 5.734 5.642 5.768 0.268 3 0 "[ . 1 . 2]" 2
364 1 36 ILE H 1 36 ILE HG13 . . 5.500 3.429 2.112 4.714 . 0 0 "[ . 1 . 2]" 2
365 1 22 THR HB 1 23 CYS H . . 5.500 3.377 3.316 3.431 . 0 0 "[ . 1 . 2]" 2
366 1 21 LEU QB 1 21 LEU QD . . 2.400 1.942 1.936 1.954 . 0 0 "[ . 1 . 2]" 2
367 1 30 CYS HA 1 30 CYS QB . . 2.700 2.328 2.326 2.331 . 0 0 "[ . 1 . 2]" 2
368 1 17 CYS HA 1 17 CYS QB . . 2.400 2.375 2.359 2.385 . 0 0 "[ . 1 . 2]" 2
369 1 17 CYS QB 1 21 LEU H . . 2.400 4.117 4.062 4.192 1.792 16 20 [***************+***-] 2
370 1 7 LEU HA 1 29 TRP HD1 . . 2.850 2.374 2.325 2.404 . 0 0 "[ . 1 . 2]" 2
371 1 11 ARG HA 1 11 ARG QB . . 2.550 2.439 2.429 2.455 . 0 0 "[ . 1 . 2]" 2
372 1 24 HIS QB 1 24 HIS HD2 . . 3.000 2.625 2.624 2.626 . 0 0 "[ . 1 . 2]" 2
373 1 13 GLU HA 1 14 LYS H . . 2.540 2.319 2.138 2.448 . 0 0 "[ . 1 . 2]" 2
374 1 20 HIS H 1 20 HIS HA . . 2.770 2.275 2.274 2.276 . 0 0 "[ . 1 . 2]" 2
375 1 6 PHE HZ 1 7 LEU QD . . 2.850 3.725 2.855 4.147 1.297 20 15 "[********-** * * * +]" 2
376 1 6 PHE HZ 1 7 LEU HG . . 3.000 6.355 5.318 6.856 3.856 20 20 [*****************-*+] 2
377 1 3 CYS QB 1 17 CYS HA . . 5.340 3.110 3.029 3.215 . 0 0 "[ . 1 . 2]" 2
378 1 4 HIS HA 1 5 LYS QG . . 5.340 3.702 3.516 4.103 . 0 0 "[ . 1 . 2]" 2
379 1 4 HIS HD2 1 13 GLU QB . . 5.340 6.329 5.660 6.800 1.460 6 17 "[*****+*-*** *** * **]" 2
380 1 4 HIS HE1 1 15 ASP QB . . 5.340 2.903 2.592 3.399 . 0 0 "[ . 1 . 2]" 2
381 1 5 LYS HA 1 18 CYS QB . . 5.340 4.640 4.556 4.840 . 0 0 "[ . 1 . 2]" 2
382 1 6 PHE QB 1 19 GLU QB . . 5.340 8.270 7.826 8.885 3.545 11 20 [**********+****-****] 2
383 1 6 PHE QE 1 7 LEU QB . . 5.340 3.950 3.668 4.655 . 0 0 "[ . 1 . 2]" 2
384 1 7 LEU H 1 29 TRP QB . . 5.340 3.553 3.429 3.613 . 0 0 "[ . 1 . 2]" 2
385 1 7 LEU HA 1 7 LEU QB . . 2.510 2.500 2.483 2.507 . 0 0 "[ . 1 . 2]" 2
386 1 7 LEU HA 1 29 TRP QB . . 5.340 1.990 1.977 2.043 . 0 0 "[ . 1 . 2]" 2
387 1 7 LEU QB 1 29 TRP HD1 . . 5.340 4.208 4.132 4.343 . 0 0 "[ . 1 . 2]" 2
388 1 10 CYS HA 1 13 GLU QB . . 5.340 3.029 2.867 3.253 . 0 0 "[ . 1 . 2]" 2
389 1 10 CYS HA 1 13 GLU QG . . 5.340 4.246 3.665 4.884 . 0 0 "[ . 1 . 2]" 2
390 1 10 CYS QB 1 28 GLY H . . 5.340 3.822 3.508 4.215 . 0 0 "[ . 1 . 2]" 2
391 1 10 CYS QB 1 29 TRP H . . 5.340 3.073 2.851 3.291 . 0 0 "[ . 1 . 2]" 2
392 1 10 CYS QB 1 29 TRP HA . . 5.340 3.004 2.691 3.308 . 0 0 "[ . 1 . 2]" 2
393 1 10 CYS QB 1 30 CYS H . . 5.340 4.049 3.514 4.583 . 0 0 "[ . 1 . 2]" 2
394 1 13 GLU HA 1 15 ASP QB . . 5.340 5.352 4.786 5.693 0.353 6 0 "[ . 1 . 2]" 2
395 1 13 GLU QB 1 15 ASP H . . 5.340 3.175 2.910 3.418 . 0 0 "[ . 1 . 2]" 2
396 1 13 GLU QG 1 14 LYS H . . 5.340 4.325 4.012 4.638 . 0 0 "[ . 1 . 2]" 2
397 1 15 ASP QB 1 16 PRO QD . . 5.340 1.995 1.976 2.024 . 0 0 "[ . 1 . 2]" 2
398 1 18 CYS H 1 18 CYS QB . . 2.810 2.385 2.346 2.536 . 0 0 "[ . 1 . 2]" 2
399 1 18 CYS HA 1 18 CYS QB . . 2.520 2.392 2.327 2.409 . 0 0 "[ . 1 . 2]" 2
400 1 19 GLU QG 1 20 HIS H . . 5.340 4.097 3.543 4.662 . 0 0 "[ . 1 . 2]" 2
401 1 20 HIS QB 1 21 LEU QD . . 5.340 3.647 3.584 3.668 . 0 0 "[ . 1 . 2]" 2
402 1 22 THR HB 1 33 ASP QB . . 2.390 4.418 4.056 4.595 2.205 14 20 [**-**********+******] 2
403 1 22 THR MG 1 33 ASP QB . . 2.680 1.958 1.842 2.068 . 0 0 "[ . 1 . 2]" 2
404 1 24 HIS HA 1 25 VAL QG . . 5.440 3.701 3.628 3.788 . 0 0 "[ . 1 . 2]" 2
405 1 24 HIS HE1 1 25 VAL QG . . 5.440 5.444 5.441 5.447 0.007 20 0 "[ . 1 . 2]" 2
406 1 25 VAL QG 1 26 LYS H . . 2.400 3.022 3.020 3.023 0.623 3 20 [**+****************-] 2
407 1 26 LYS H 1 26 LYS QD . . 5.340 3.876 3.460 4.153 . 0 0 "[ . 1 . 2]" 2
408 1 26 LYS QD 1 27 HIS H . . 5.340 4.474 3.964 4.864 . 0 0 "[ . 1 . 2]" 2
409 1 29 TRP QB 1 31 VAL QG . . 5.340 4.080 4.040 4.110 . 0 0 "[ . 1 . 2]" 2
410 1 33 ASP H 1 34 GLY QA . . 5.340 4.511 3.804 4.790 . 0 0 "[ . 1 . 2]" 2
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