Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508111 | 2eoh RC | 10206 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eoh
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 12
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 0.757
_Distance_constraint_stats_list.Viol_max 0.007
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0018
_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 15 CYS 0.010 0.003 20 0 "[ . 1 . 2]"
1 18 CYS 0.022 0.007 18 0 "[ . 1 . 2]"
1 31 HIS 0.017 0.007 18 0 "[ . 1 . 2]"
1 35 HIS 0.001 0.000 18 0 "[ . 1 . 2]"
2 1 ZN 0.025 0.005 14 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 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.351 2.255 2.392 0.002 18 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.293 3.248 3.391 0.002 14 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.238 2.185 2.390 0.005 14 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.451 3.256 3.515 0.005 14 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.033 1.905 2.104 0.004 14 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.990 1.900 2.099 0.000 17 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.832 3.586 3.958 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.538 3.331 3.723 0.003 20 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.603 3.361 3.720 0.000 18 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.352 3.313 3.509 0.007 18 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.622 3.321 3.720 0.000 10 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.065 3.000 3.234 0.000 5 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 370
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 5.924
_Distance_constraint_stats_list.Viol_max 0.047
_Distance_constraint_stats_list.Viol_rms 0.0009
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0064
_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 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.002 0.001 16 0 "[ . 1 . 2]"
1 12 PRO 0.008 0.005 18 0 "[ . 1 . 2]"
1 13 TYR 0.007 0.004 18 0 "[ . 1 . 2]"
1 14 GLU 0.031 0.020 18 0 "[ . 1 . 2]"
1 15 CYS 0.033 0.010 9 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.048 0.047 17 0 "[ . 1 . 2]"
1 18 CYS 0.047 0.047 17 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.034 0.022 14 0 "[ . 1 . 2]"
1 21 THR 0.028 0.020 18 0 "[ . 1 . 2]"
1 22 PHE 0.026 0.022 18 0 "[ . 1 . 2]"
1 23 ILE 0.001 0.001 12 0 "[ . 1 . 2]"
1 24 GLN 0.002 0.002 14 0 "[ . 1 . 2]"
1 25 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 20 0 "[ . 1 . 2]"
1 27 HIS 0.056 0.031 13 0 "[ . 1 . 2]"
1 28 LEU 0.040 0.022 18 0 "[ . 1 . 2]"
1 29 ASN 0.003 0.003 18 0 "[ . 1 . 2]"
1 30 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 HIS 0.066 0.022 14 0 "[ . 1 . 2]"
1 32 LYS 0.012 0.005 16 0 "[ . 1 . 2]"
1 33 ARG 0.034 0.034 16 0 "[ . 1 . 2]"
1 34 VAL 0.007 0.007 18 0 "[ . 1 . 2]"
1 35 HIS 0.010 0.007 18 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.007 0.004 11 0 "[ . 1 . 2]"
1 39 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PRO 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 14 GLU H 1 15 CYS H . . 4.340 4.078 3.915 4.350 0.010 9 0 "[ . 1 . 2]" 2
2 1 15 CYS H 1 20 LYS H . . 4.520 2.773 2.151 3.413 . 0 0 "[ . 1 . 2]" 2
3 1 15 CYS H 1 22 PHE QE . . 4.360 3.537 3.107 4.105 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS H 1 21 THR HA . . 4.180 3.721 3.356 3.977 . 0 0 "[ . 1 . 2]" 2
5 1 14 GLU HA 1 15 CYS H . . 3.070 2.146 2.138 2.188 . 0 0 "[ . 1 . 2]" 2
6 1 15 CYS H 1 19 ARG HA . . 4.510 3.090 2.681 3.461 . 0 0 "[ . 1 . 2]" 2
7 1 15 CYS H 1 15 CYS HB3 . . 3.420 2.855 2.661 2.945 . 0 0 "[ . 1 . 2]" 2
8 1 15 CYS H 1 15 CYS HB2 . . 3.510 2.264 2.181 2.450 . 0 0 "[ . 1 . 2]" 2
9 1 15 CYS H 1 21 THR MG . . 4.440 4.199 3.599 4.439 . 0 0 "[ . 1 . 2]" 2
10 1 15 CYS H 1 28 LEU MD1 . . 4.360 4.021 3.494 4.338 . 0 0 "[ . 1 . 2]" 2
11 1 13 TYR QD 1 25 ILE H . . 5.320 4.915 4.452 5.215 . 0 0 "[ . 1 . 2]" 2
12 1 13 TYR QE 1 25 ILE H . . 3.990 3.517 2.836 3.933 . 0 0 "[ . 1 . 2]" 2
13 1 24 GLN HG2 1 25 ILE H . . 5.100 3.996 3.326 4.599 . 0 0 "[ . 1 . 2]" 2
14 1 25 ILE H 1 25 ILE HB . . 3.270 2.653 2.382 2.792 . 0 0 "[ . 1 . 2]" 2
15 1 25 ILE H 1 25 ILE HG12 . . 4.970 4.604 4.292 4.739 . 0 0 "[ . 1 . 2]" 2
16 1 25 ILE H 1 25 ILE MG . . 3.350 2.005 1.875 2.411 . 0 0 "[ . 1 . 2]" 2
17 1 36 THR H 1 36 THR MG . . 4.240 2.981 1.910 3.855 . 0 0 "[ . 1 . 2]" 2
18 1 35 HIS HB3 1 36 THR H . . 4.760 3.444 2.851 4.432 . 0 0 "[ . 1 . 2]" 2
19 1 35 HIS HB2 1 36 THR H . . 4.560 3.074 2.335 4.424 . 0 0 "[ . 1 . 2]" 2
20 1 10 LYS HA 1 11 LYS H . . 3.300 2.443 2.147 3.287 . 0 0 "[ . 1 . 2]" 2
21 1 10 LYS QG 1 11 LYS H . . 4.780 4.092 2.552 4.681 . 0 0 "[ . 1 . 2]" 2
22 1 20 LYS HA 1 21 THR H . . 3.190 2.238 2.142 2.339 . 0 0 "[ . 1 . 2]" 2
23 1 26 GLY HA2 1 29 ASN HD22 . . 4.500 3.812 3.387 4.477 . 0 0 "[ . 1 . 2]" 2
24 1 26 GLY HA2 1 29 ASN HD21 . . 4.500 2.282 1.906 3.561 . 0 0 "[ . 1 . 2]" 2
25 1 29 ASN QB 1 29 ASN HD22 . . 3.480 3.244 3.215 3.394 . 0 0 "[ . 1 . 2]" 2
26 1 25 ILE MG 1 29 ASN HD21 . . 4.230 3.237 2.818 4.030 . 0 0 "[ . 1 . 2]" 2
27 1 25 ILE MG 1 29 ASN HD22 . . 4.230 3.242 2.796 4.118 . 0 0 "[ . 1 . 2]" 2
28 1 13 TYR QD 1 14 GLU H . . 4.380 3.617 3.347 4.243 . 0 0 "[ . 1 . 2]" 2
29 1 14 GLU H 1 28 LEU MD2 . . 3.920 3.452 2.753 3.918 . 0 0 "[ . 1 . 2]" 2
30 1 13 TYR H 1 14 GLU H . . 4.650 4.461 4.300 4.532 . 0 0 "[ . 1 . 2]" 2
31 1 13 TYR HA 1 14 GLU H . . 2.840 2.525 2.141 2.652 . 0 0 "[ . 1 . 2]" 2
32 1 13 TYR HB3 1 14 GLU H . . 3.870 2.204 1.920 3.396 . 0 0 "[ . 1 . 2]" 2
33 1 13 TYR HB2 1 14 GLU H . . 4.250 3.435 3.191 4.226 . 0 0 "[ . 1 . 2]" 2
34 1 14 GLU H 1 14 GLU HB3 . . 4.120 3.297 2.406 3.962 . 0 0 "[ . 1 . 2]" 2
35 1 24 GLN HB3 1 26 GLY H . . 4.400 2.699 2.299 3.032 . 0 0 "[ . 1 . 2]" 2
36 1 24 GLN HB2 1 26 GLY H . . 4.400 3.905 3.219 4.377 . 0 0 "[ . 1 . 2]" 2
37 1 25 ILE HB 1 26 GLY H . . 4.800 3.963 3.705 4.204 . 0 0 "[ . 1 . 2]" 2
38 1 26 GLY H 1 27 HIS H . . 3.650 2.889 2.590 3.021 . 0 0 "[ . 1 . 2]" 2
39 1 26 GLY H 1 29 ASN QB . . 4.840 4.727 4.578 4.828 . 0 0 "[ . 1 . 2]" 2
40 1 25 ILE MG 1 26 GLY H . . 3.520 1.973 1.821 2.475 . 0 0 "[ . 1 . 2]" 2
41 1 22 PHE HB2 1 28 LEU H . . 4.330 3.927 3.548 4.278 . 0 0 "[ . 1 . 2]" 2
42 1 28 LEU H 1 28 LEU HG . . 4.640 4.351 4.132 4.455 . 0 0 "[ . 1 . 2]" 2
43 1 28 LEU H 1 30 GLN H . . 4.450 4.212 3.881 4.436 . 0 0 "[ . 1 . 2]" 2
44 1 26 GLY HA3 1 28 LEU H . . 5.130 4.461 4.204 4.735 . 0 0 "[ . 1 . 2]" 2
45 1 26 GLY HA2 1 28 LEU H . . 5.400 4.181 3.868 4.486 . 0 0 "[ . 1 . 2]" 2
46 1 22 PHE HB3 1 28 LEU H . . 3.870 3.448 3.253 3.709 . 0 0 "[ . 1 . 2]" 2
47 1 27 HIS HB2 1 28 LEU H . . 4.140 3.253 2.770 3.944 . 0 0 "[ . 1 . 2]" 2
48 1 27 HIS HB3 1 28 LEU H . . 4.140 3.178 2.485 3.838 . 0 0 "[ . 1 . 2]" 2
49 1 25 ILE HA 1 28 LEU H . . 3.740 3.551 3.373 3.698 . 0 0 "[ . 1 . 2]" 2
50 1 28 LEU H 1 29 ASN QB . . 4.430 4.242 3.988 4.402 . 0 0 "[ . 1 . 2]" 2
51 1 28 LEU H 1 28 LEU HB3 . . 3.090 2.352 2.187 2.461 . 0 0 "[ . 1 . 2]" 2
52 1 28 LEU H 1 28 LEU HB2 . . 3.250 2.743 2.587 2.987 . 0 0 "[ . 1 . 2]" 2
53 1 28 LEU H 1 28 LEU MD1 . . 4.560 4.193 4.060 4.338 . 0 0 "[ . 1 . 2]" 2
54 1 28 LEU H 1 28 LEU MD2 . . 4.880 4.207 4.122 4.257 . 0 0 "[ . 1 . 2]" 2
55 1 39 ARG H 1 39 ARG QG . . 4.860 3.272 2.166 4.143 . 0 0 "[ . 1 . 2]" 2
56 1 19 ARG H 1 20 LYS H . . 4.390 2.824 2.616 3.055 . 0 0 "[ . 1 . 2]" 2
57 1 38 GLU H 1 38 GLU HG2 . . 5.230 3.709 1.921 5.220 . 0 0 "[ . 1 . 2]" 2
58 1 38 GLU H 1 38 GLU HG3 . . 5.230 3.659 2.621 4.816 . 0 0 "[ . 1 . 2]" 2
59 1 31 HIS H 1 33 ARG H . . 4.550 4.166 3.708 4.545 . 0 0 "[ . 1 . 2]" 2
60 1 22 PHE HB3 1 23 ILE H . . 3.910 3.428 3.095 3.753 . 0 0 "[ . 1 . 2]" 2
61 1 22 PHE HB2 1 23 ILE H . . 4.510 4.265 4.102 4.401 . 0 0 "[ . 1 . 2]" 2
62 1 30 GLN HG2 1 31 HIS H . . 5.500 4.433 3.635 5.373 . 0 0 "[ . 1 . 2]" 2
63 1 30 GLN HG3 1 31 HIS H . . 5.500 4.656 3.771 5.251 . 0 0 "[ . 1 . 2]" 2
64 1 23 ILE H 1 23 ILE HB . . 3.670 2.616 2.531 2.842 . 0 0 "[ . 1 . 2]" 2
65 1 23 ILE H 1 23 ILE HG13 . . 3.970 2.374 1.911 3.568 . 0 0 "[ . 1 . 2]" 2
66 1 23 ILE H 1 23 ILE HG12 . . 3.970 3.201 1.962 3.644 . 0 0 "[ . 1 . 2]" 2
67 1 23 ILE H 1 23 ILE MG . . 4.180 3.764 3.755 3.775 . 0 0 "[ . 1 . 2]" 2
68 1 23 ILE H 1 23 ILE MD . . 4.650 3.018 1.815 3.430 . 0 0 "[ . 1 . 2]" 2
69 1 29 ASN H 1 31 HIS H . . 4.630 4.126 3.729 4.446 . 0 0 "[ . 1 . 2]" 2
70 1 31 HIS H 1 32 LYS H . . 3.160 2.686 2.285 3.020 . 0 0 "[ . 1 . 2]" 2
71 1 30 GLN H 1 31 HIS H . . 3.350 2.480 2.244 2.636 . 0 0 "[ . 1 . 2]" 2
72 1 22 PHE QD 1 23 ILE H . . 4.900 4.496 4.204 4.697 . 0 0 "[ . 1 . 2]" 2
73 1 28 LEU H 1 31 HIS H . . 5.310 4.653 4.531 4.751 . 0 0 "[ . 1 . 2]" 2
74 1 31 HIS H 1 31 HIS HD2 . . 5.500 4.782 4.472 5.127 . 0 0 "[ . 1 . 2]" 2
75 1 27 HIS HA 1 31 HIS H . . 4.580 4.372 4.118 4.588 0.008 18 0 "[ . 1 . 2]" 2
76 1 31 HIS H 1 31 HIS HB3 . . 2.870 2.343 2.206 2.541 . 0 0 "[ . 1 . 2]" 2
77 1 31 HIS H 1 31 HIS HB2 . . 3.020 2.785 2.527 3.021 0.001 9 0 "[ . 1 . 2]" 2
78 1 30 GLN QB 1 31 HIS H . . 3.230 2.662 2.371 3.173 . 0 0 "[ . 1 . 2]" 2
79 1 28 LEU MD1 1 31 HIS H . . 4.630 4.294 3.962 4.630 . 0 0 "[ . 1 . 2]" 2
80 1 27 HIS H 1 29 ASN H . . 4.520 4.271 4.030 4.478 . 0 0 "[ . 1 . 2]" 2
81 1 15 CYS HB3 1 17 GLU H . . 4.750 3.195 2.663 3.513 . 0 0 "[ . 1 . 2]" 2
82 1 16 LYS QB 1 17 GLU H . . 3.600 3.000 2.678 3.600 . 0 0 "[ . 1 . 2]" 2
83 1 17 GLU H 1 17 GLU QG . . 3.920 3.368 1.950 3.921 0.001 6 0 "[ . 1 . 2]" 2
84 1 17 GLU H 1 17 GLU HB2 . . 3.760 2.940 2.706 3.525 . 0 0 "[ . 1 . 2]" 2
85 1 17 GLU H 1 17 GLU HB3 . . 3.760 2.742 2.322 3.704 . 0 0 "[ . 1 . 2]" 2
86 1 24 GLN H 1 27 HIS H . . 4.800 4.529 4.134 4.779 . 0 0 "[ . 1 . 2]" 2
87 1 15 CYS HA 1 17 GLU H . . 4.450 4.245 3.719 4.449 . 0 0 "[ . 1 . 2]" 2
88 1 27 HIS H 1 27 HIS HB2 . . 3.560 2.285 2.179 2.518 . 0 0 "[ . 1 . 2]" 2
89 1 27 HIS H 1 27 HIS HB3 . . 3.560 3.255 2.708 3.591 0.031 13 0 "[ . 1 . 2]" 2
90 1 24 GLN HB3 1 27 HIS H . . 3.700 3.283 2.944 3.679 . 0 0 "[ . 1 . 2]" 2
91 1 24 GLN HB2 1 27 HIS H . . 3.700 3.105 2.771 3.434 . 0 0 "[ . 1 . 2]" 2
92 1 30 GLN H 1 32 LYS H . . 4.670 4.076 3.679 4.454 . 0 0 "[ . 1 . 2]" 2
93 1 27 HIS HA 1 30 GLN H . . 4.150 3.950 3.542 4.145 . 0 0 "[ . 1 . 2]" 2
94 1 26 GLY HA2 1 30 GLN H . . 4.550 4.290 3.937 4.548 . 0 0 "[ . 1 . 2]" 2
95 1 29 ASN QB 1 30 GLN H . . 3.290 2.609 2.354 2.939 . 0 0 "[ . 1 . 2]" 2
96 1 30 GLN H 1 30 GLN HG2 . . 4.900 4.259 2.818 4.664 . 0 0 "[ . 1 . 2]" 2
97 1 30 GLN H 1 30 GLN QB . . 2.890 2.265 2.203 2.410 . 0 0 "[ . 1 . 2]" 2
98 1 30 GLN H 1 31 HIS HB3 . . 4.740 4.460 4.206 4.679 . 0 0 "[ . 1 . 2]" 2
99 1 13 TYR H 1 22 PHE HB3 . . 5.500 5.439 5.295 5.501 0.001 17 0 "[ . 1 . 2]" 2
100 1 13 TYR H 1 22 PHE H . . 3.470 2.458 2.263 2.592 . 0 0 "[ . 1 . 2]" 2
101 1 13 TYR H 1 13 TYR QD . . 3.430 2.713 2.484 3.313 . 0 0 "[ . 1 . 2]" 2
102 1 13 TYR H 1 13 TYR QE . . 4.860 4.769 4.578 4.861 0.001 12 0 "[ . 1 . 2]" 2
103 1 13 TYR H 1 13 TYR HB3 . . 3.840 3.700 3.632 3.781 . 0 0 "[ . 1 . 2]" 2
104 1 13 TYR H 1 13 TYR HB2 . . 3.180 2.520 2.401 2.662 . 0 0 "[ . 1 . 2]" 2
105 1 13 TYR H 1 22 PHE HB2 . . 4.540 4.108 3.900 4.273 . 0 0 "[ . 1 . 2]" 2
106 1 12 PRO HB3 1 13 TYR H . . 3.930 3.325 3.323 3.327 . 0 0 "[ . 1 . 2]" 2
107 1 12 PRO HG2 1 13 TYR H . . 4.540 1.821 1.817 1.824 . 0 0 "[ . 1 . 2]" 2
108 1 12 PRO HG3 1 13 TYR H . . 4.540 3.275 3.274 3.276 . 0 0 "[ . 1 . 2]" 2
109 1 12 PRO HB2 1 13 TYR H . . 3.690 1.852 1.847 1.856 . 0 0 "[ . 1 . 2]" 2
110 1 13 TYR H 1 21 THR MG . . 4.440 4.154 3.898 4.367 . 0 0 "[ . 1 . 2]" 2
111 1 13 TYR H 1 28 LEU MD2 . . 4.830 4.587 4.420 4.834 0.004 18 0 "[ . 1 . 2]" 2
112 1 29 ASN H 1 30 GLN H . . 3.300 2.859 2.593 3.070 . 0 0 "[ . 1 . 2]" 2
113 1 28 LEU H 1 29 ASN H . . 3.050 2.499 2.253 2.676 . 0 0 "[ . 1 . 2]" 2
114 1 26 GLY HA2 1 29 ASN H . . 3.880 3.310 3.142 3.486 . 0 0 "[ . 1 . 2]" 2
115 1 25 ILE HA 1 29 ASN H . . 4.640 4.181 3.910 4.621 . 0 0 "[ . 1 . 2]" 2
116 1 29 ASN H 1 29 ASN QB . . 2.890 2.232 2.162 2.300 . 0 0 "[ . 1 . 2]" 2
117 1 28 LEU HB3 1 29 ASN H . . 3.220 2.635 2.400 2.869 . 0 0 "[ . 1 . 2]" 2
118 1 28 LEU HG 1 29 ASN H . . 4.030 3.565 3.139 3.935 . 0 0 "[ . 1 . 2]" 2
119 1 28 LEU HB2 1 29 ASN H . . 4.170 3.953 3.778 4.123 . 0 0 "[ . 1 . 2]" 2
120 1 28 LEU MD1 1 29 ASN H . . 4.730 4.373 4.226 4.518 . 0 0 "[ . 1 . 2]" 2
121 1 28 LEU MD2 1 29 ASN H . . 4.980 4.227 3.949 4.583 . 0 0 "[ . 1 . 2]" 2
122 1 34 VAL H 1 35 HIS H . . 3.210 2.702 2.239 3.086 . 0 0 "[ . 1 . 2]" 2
123 1 35 HIS H 1 36 THR H . . 3.610 2.949 2.532 3.508 . 0 0 "[ . 1 . 2]" 2
124 1 35 HIS H 1 35 HIS HD2 . . 4.230 3.853 3.131 4.201 . 0 0 "[ . 1 . 2]" 2
125 1 32 LYS HA 1 35 HIS H . . 4.260 3.702 3.134 4.119 . 0 0 "[ . 1 . 2]" 2
126 1 35 HIS H 1 35 HIS HB3 . . 3.770 3.538 3.487 3.620 . 0 0 "[ . 1 . 2]" 2
127 1 35 HIS H 1 35 HIS HB2 . . 3.340 2.262 2.186 2.412 . 0 0 "[ . 1 . 2]" 2
128 1 34 VAL HB 1 35 HIS H . . 4.000 3.485 2.292 4.007 0.007 18 0 "[ . 1 . 2]" 2
129 1 34 VAL MG1 1 35 HIS H . . 4.260 3.549 1.986 4.069 . 0 0 "[ . 1 . 2]" 2
130 1 34 VAL MG2 1 35 HIS H . . 4.260 2.896 1.882 4.076 . 0 0 "[ . 1 . 2]" 2
131 1 22 PHE H 1 23 ILE HA . . 4.860 4.663 4.523 4.854 . 0 0 "[ . 1 . 2]" 2
132 1 33 ARG HA 1 35 HIS H . . 4.620 4.076 3.657 4.534 . 0 0 "[ . 1 . 2]" 2
133 1 21 THR H 1 22 PHE H . . 4.830 4.568 4.531 4.618 . 0 0 "[ . 1 . 2]" 2
134 1 22 PHE H 1 22 PHE QD . . 3.360 2.862 2.537 3.216 . 0 0 "[ . 1 . 2]" 2
135 1 22 PHE H 1 22 PHE QE . . 5.000 4.971 4.802 5.001 0.001 10 0 "[ . 1 . 2]" 2
136 1 21 THR HA 1 22 PHE H . . 2.920 2.416 2.272 2.518 . 0 0 "[ . 1 . 2]" 2
137 1 21 THR HB 1 22 PHE H . . 3.240 2.378 2.174 2.741 . 0 0 "[ . 1 . 2]" 2
138 1 22 PHE H 1 22 PHE HB3 . . 4.160 3.908 3.827 4.008 . 0 0 "[ . 1 . 2]" 2
139 1 13 TYR HB3 1 22 PHE H . . 4.830 4.415 3.929 4.827 . 0 0 "[ . 1 . 2]" 2
140 1 13 TYR HB2 1 22 PHE H . . 4.090 2.896 2.421 3.251 . 0 0 "[ . 1 . 2]" 2
141 1 22 PHE H 1 22 PHE HB2 . . 3.470 2.872 2.727 3.069 . 0 0 "[ . 1 . 2]" 2
142 1 12 PRO HB2 1 22 PHE H . . 4.100 3.513 3.395 3.691 . 0 0 "[ . 1 . 2]" 2
143 1 21 THR MG 1 22 PHE H . . 3.980 3.715 3.571 3.860 . 0 0 "[ . 1 . 2]" 2
144 1 22 PHE H 1 28 LEU MD1 . . 5.270 4.931 4.516 5.244 . 0 0 "[ . 1 . 2]" 2
145 1 22 PHE H 1 28 LEU MD2 . . 5.500 4.555 4.301 4.964 . 0 0 "[ . 1 . 2]" 2
146 1 15 CYS H 1 19 ARG H . . 4.590 4.350 4.116 4.586 . 0 0 "[ . 1 . 2]" 2
147 1 17 GLU H 1 19 ARG H . . 4.010 3.027 2.560 3.257 . 0 0 "[ . 1 . 2]" 2
148 1 32 LYS H 1 33 ARG H . . 3.280 2.675 2.174 3.004 . 0 0 "[ . 1 . 2]" 2
149 1 18 CYS H 1 19 ARG H . . 2.670 2.405 2.171 2.577 . 0 0 "[ . 1 . 2]" 2
150 1 33 ARG H 1 34 VAL H . . 3.300 2.517 2.243 2.650 . 0 0 "[ . 1 . 2]" 2
151 1 19 ARG H 1 19 ARG HA . . 2.690 2.280 2.274 2.307 . 0 0 "[ . 1 . 2]" 2
152 1 33 ARG H 1 34 VAL HA . . 5.230 5.129 4.925 5.230 . 0 0 "[ . 1 . 2]" 2
153 1 15 CYS HB3 1 19 ARG H . . 3.630 2.022 1.895 2.214 . 0 0 "[ . 1 . 2]" 2
154 1 33 ARG H 1 35 HIS HB2 . . 5.500 5.051 4.553 5.425 . 0 0 "[ . 1 . 2]" 2
155 1 19 ARG H 1 19 ARG HB3 . . 4.120 4.013 3.956 4.071 . 0 0 "[ . 1 . 2]" 2
156 1 19 ARG H 1 19 ARG HB2 . . 4.120 3.527 3.219 3.691 . 0 0 "[ . 1 . 2]" 2
157 1 12 PRO HB3 1 22 PHE H . . 4.970 4.760 4.623 4.938 . 0 0 "[ . 1 . 2]" 2
158 1 17 GLU QG 1 19 ARG H . . 4.720 4.479 3.887 4.720 . 0 0 "[ . 1 . 2]" 2
159 1 33 ARG H 1 33 ARG HG2 . . 3.990 2.845 1.919 3.984 . 0 0 "[ . 1 . 2]" 2
160 1 32 LYS HA 1 34 VAL H . . 4.770 4.411 3.847 4.770 0.000 20 0 "[ . 1 . 2]" 2
161 1 34 VAL H 1 35 HIS HB2 . . 5.500 4.654 4.192 4.953 . 0 0 "[ . 1 . 2]" 2
162 1 34 VAL H 1 34 VAL MG1 . . 3.810 2.793 1.918 3.777 . 0 0 "[ . 1 . 2]" 2
163 1 34 VAL H 1 34 VAL MG2 . . 3.810 2.368 1.883 3.729 . 0 0 "[ . 1 . 2]" 2
164 1 32 LYS H 1 35 HIS H . . 5.370 5.197 4.815 5.373 0.003 8 0 "[ . 1 . 2]" 2
165 1 31 HIS HD2 1 32 LYS H . . 4.180 3.525 2.887 4.179 . 0 0 "[ . 1 . 2]" 2
166 1 31 HIS HB3 1 32 LYS H . . 3.400 2.829 2.163 3.309 . 0 0 "[ . 1 . 2]" 2
167 1 31 HIS HB2 1 32 LYS H . . 4.360 4.081 3.660 4.365 0.005 16 0 "[ . 1 . 2]" 2
168 1 32 LYS H 1 32 LYS QB . . 3.040 2.368 2.197 2.601 . 0 0 "[ . 1 . 2]" 2
169 1 28 LEU MD1 1 32 LYS H . . 4.380 3.485 2.304 4.321 . 0 0 "[ . 1 . 2]" 2
170 1 32 LYS H 1 35 HIS HD2 . . 5.480 5.125 4.307 5.460 . 0 0 "[ . 1 . 2]" 2
171 1 23 ILE H 1 24 GLN H . . 3.480 2.815 2.629 3.105 . 0 0 "[ . 1 . 2]" 2
172 1 24 GLN H 1 25 ILE H . . 4.730 4.507 4.465 4.548 . 0 0 "[ . 1 . 2]" 2
173 1 17 GLU H 1 18 CYS H . . 3.070 2.633 2.282 2.915 . 0 0 "[ . 1 . 2]" 2
174 1 24 GLN H 1 28 LEU H . . 5.500 5.091 4.924 5.354 . 0 0 "[ . 1 . 2]" 2
175 1 22 PHE HB3 1 24 GLN H . . 3.510 3.208 3.024 3.456 . 0 0 "[ . 1 . 2]" 2
176 1 15 CYS HB3 1 18 CYS H . . 4.090 3.097 2.606 3.370 . 0 0 "[ . 1 . 2]" 2
177 1 22 PHE HB2 1 24 GLN H . . 4.400 4.281 4.101 4.399 . 0 0 "[ . 1 . 2]" 2
178 1 23 ILE HB 1 24 GLN H . . 3.450 2.547 2.307 2.685 . 0 0 "[ . 1 . 2]" 2
179 1 17 GLU QG 1 18 CYS H . . 4.170 2.771 1.875 3.524 . 0 0 "[ . 1 . 2]" 2
180 1 17 GLU HB2 1 18 CYS H . . 3.880 3.202 1.920 3.725 . 0 0 "[ . 1 . 2]" 2
181 1 17 GLU HB3 1 18 CYS H . . 3.880 2.553 2.065 3.927 0.047 17 0 "[ . 1 . 2]" 2
182 1 23 ILE MG 1 24 GLN H . . 3.950 3.455 3.334 3.599 . 0 0 "[ . 1 . 2]" 2
183 1 20 LYS H 1 21 THR H . . 4.820 4.520 4.357 4.598 . 0 0 "[ . 1 . 2]" 2
184 1 24 GLN HG3 1 25 ILE H . . 5.100 4.672 4.226 5.013 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE QD 1 28 LEU MD1 . . 3.850 2.576 1.980 3.135 . 0 0 "[ . 1 . 2]" 2
186 1 28 LEU MD1 1 31 HIS HD2 . . 3.640 2.440 2.004 3.090 . 0 0 "[ . 1 . 2]" 2
187 1 15 CYS HA 1 28 LEU MD1 . . 3.780 3.246 2.693 3.713 . 0 0 "[ . 1 . 2]" 2
188 1 28 LEU HA 1 28 LEU MD1 . . 3.390 2.168 1.977 2.564 . 0 0 "[ . 1 . 2]" 2
189 1 13 TYR HB2 1 28 LEU MD1 . . 4.140 3.875 3.461 4.143 0.003 14 0 "[ . 1 . 2]" 2
190 1 28 LEU MD1 1 32 LYS QB . . 4.540 3.548 1.939 4.526 . 0 0 "[ . 1 . 2]" 2
191 1 28 LEU MD1 1 32 LYS QD . . 4.310 3.372 2.142 4.258 . 0 0 "[ . 1 . 2]" 2
192 1 21 THR HA 1 21 THR MG . . 3.560 2.321 2.231 2.495 . 0 0 "[ . 1 . 2]" 2
193 1 14 GLU HA 1 21 THR MG . . 3.770 2.819 2.367 3.179 . 0 0 "[ . 1 . 2]" 2
194 1 20 LYS HA 1 21 THR MG . . 4.200 3.631 3.402 3.954 . 0 0 "[ . 1 . 2]" 2
195 1 36 THR HA 1 36 THR MG . . 3.540 2.464 2.186 3.204 . 0 0 "[ . 1 . 2]" 2
196 1 22 PHE HB2 1 28 LEU HA . . 4.950 4.229 4.016 4.545 . 0 0 "[ . 1 . 2]" 2
197 1 13 TYR HB2 1 22 PHE HB2 . . 4.200 2.768 2.540 3.090 . 0 0 "[ . 1 . 2]" 2
198 1 22 PHE HB2 1 28 LEU MD1 . . 4.860 3.612 3.261 3.843 . 0 0 "[ . 1 . 2]" 2
199 1 22 PHE HB2 1 28 LEU MD2 . . 5.150 3.215 2.786 3.629 . 0 0 "[ . 1 . 2]" 2
200 1 22 PHE HB2 1 28 LEU HB2 . . 4.430 2.294 2.104 2.513 . 0 0 "[ . 1 . 2]" 2
201 1 28 LEU MD1 1 32 LYS HE3 . . 5.500 4.246 1.976 5.296 . 0 0 "[ . 1 . 2]" 2
202 1 28 LEU MD2 1 32 LYS HE3 . . 5.500 4.327 2.327 5.500 . 0 0 "[ . 1 . 2]" 2
203 1 13 TYR QE 1 25 ILE MG . . 4.880 4.031 3.772 4.289 . 0 0 "[ . 1 . 2]" 2
204 1 25 ILE MG 1 27 HIS H . . 5.410 4.465 4.210 4.664 . 0 0 "[ . 1 . 2]" 2
205 1 22 PHE HB2 1 28 LEU HB3 . . 4.680 3.589 3.125 3.935 . 0 0 "[ . 1 . 2]" 2
206 1 25 ILE HA 1 28 LEU HB2 . . 4.400 3.918 3.615 4.209 . 0 0 "[ . 1 . 2]" 2
207 1 28 LEU HB3 1 28 LEU MD2 . . 3.510 2.303 2.176 2.403 . 0 0 "[ . 1 . 2]" 2
208 1 13 TYR HB3 1 22 PHE HB2 . . 4.630 4.236 3.783 4.619 . 0 0 "[ . 1 . 2]" 2
209 1 13 TYR HB3 1 28 LEU HB2 . . 4.720 4.370 3.830 4.706 . 0 0 "[ . 1 . 2]" 2
210 1 13 TYR HB2 1 28 LEU MD2 . . 4.000 2.411 2.205 2.702 . 0 0 "[ . 1 . 2]" 2
211 1 25 ILE HA 1 28 LEU HB3 . . 3.810 2.869 2.593 3.305 . 0 0 "[ . 1 . 2]" 2
212 1 25 ILE HA 1 28 LEU MD2 . . 4.380 3.455 3.148 3.912 . 0 0 "[ . 1 . 2]" 2
213 1 23 ILE HA 1 23 ILE HG12 . . 4.180 2.913 2.620 3.553 . 0 0 "[ . 1 . 2]" 2
214 1 23 ILE HA 1 23 ILE MG . . 3.600 2.345 2.215 2.453 . 0 0 "[ . 1 . 2]" 2
215 1 13 TYR HA 1 13 TYR QD . . 4.060 2.940 2.219 3.123 . 0 0 "[ . 1 . 2]" 2
216 1 23 ILE HA 1 23 ILE MD . . 4.090 3.457 1.995 3.902 . 0 0 "[ . 1 . 2]" 2
217 1 26 GLY HA2 1 29 ASN QB . . 3.700 2.360 2.292 2.420 . 0 0 "[ . 1 . 2]" 2
218 1 13 TYR QD 1 28 LEU MD2 . . 3.940 2.730 2.280 3.150 . 0 0 "[ . 1 . 2]" 2
219 1 14 GLU QG 1 15 CYS H . . 4.600 3.755 2.608 4.589 . 0 0 "[ . 1 . 2]" 2
220 1 14 GLU H 1 14 GLU QG . . 4.260 3.335 2.322 4.261 0.001 7 0 "[ . 1 . 2]" 2
221 1 31 HIS HD2 1 32 LYS HA . . 4.150 3.164 2.545 3.762 . 0 0 "[ . 1 . 2]" 2
222 1 32 LYS HA 1 35 HIS HD2 . . 3.880 2.784 2.006 3.216 . 0 0 "[ . 1 . 2]" 2
223 1 22 PHE QD 1 28 LEU HB2 . . 4.530 2.959 2.315 3.211 . 0 0 "[ . 1 . 2]" 2
224 1 14 GLU QG 1 21 THR MG . . 4.500 3.633 1.865 4.495 . 0 0 "[ . 1 . 2]" 2
225 1 21 THR HA 1 22 PHE QD . . 4.490 2.770 2.587 3.362 . 0 0 "[ . 1 . 2]" 2
226 1 14 GLU HA 1 21 THR HA . . 3.780 2.617 2.268 3.174 . 0 0 "[ . 1 . 2]" 2
227 1 31 HIS HA 1 34 VAL MG1 . . 4.470 3.360 2.082 4.433 . 0 0 "[ . 1 . 2]" 2
228 1 31 HIS HA 1 34 VAL MG2 . . 4.470 2.722 1.941 4.384 . 0 0 "[ . 1 . 2]" 2
229 1 15 CYS HB2 1 22 PHE QE . . 4.060 2.615 2.266 3.093 . 0 0 "[ . 1 . 2]" 2
230 1 22 PHE QE 1 28 LEU MD1 . . 4.270 2.534 1.932 3.081 . 0 0 "[ . 1 . 2]" 2
231 1 14 GLU HB3 1 15 CYS H . . 4.590 4.111 3.430 4.393 . 0 0 "[ . 1 . 2]" 2
232 1 14 GLU HB2 1 15 CYS H . . 4.590 3.895 3.069 4.513 . 0 0 "[ . 1 . 2]" 2
233 1 14 GLU H 1 14 GLU HB2 . . 4.120 3.503 2.789 3.993 . 0 0 "[ . 1 . 2]" 2
234 1 30 GLN H 1 30 GLN HG3 . . 4.900 4.181 2.357 4.579 . 0 0 "[ . 1 . 2]" 2
235 1 28 LEU HA 1 31 HIS H . . 4.300 3.235 2.891 3.429 . 0 0 "[ . 1 . 2]" 2
236 1 23 ILE MG 1 24 GLN HG2 . . 4.500 3.519 2.513 4.358 . 0 0 "[ . 1 . 2]" 2
237 1 23 ILE MG 1 24 GLN HG3 . . 4.500 2.974 2.414 4.249 . 0 0 "[ . 1 . 2]" 2
238 1 27 HIS HA 1 30 GLN QB . . 3.930 3.525 2.904 3.883 . 0 0 "[ . 1 . 2]" 2
239 1 22 PHE HZ 1 31 HIS HB2 . . 4.360 3.475 2.831 3.893 . 0 0 "[ . 1 . 2]" 2
240 1 32 LYS QB 1 33 ARG H . . 4.490 3.143 2.450 4.006 . 0 0 "[ . 1 . 2]" 2
241 1 12 PRO HB2 1 21 THR HB . . 4.630 4.546 4.330 4.635 0.005 18 0 "[ . 1 . 2]" 2
242 1 29 ASN HA 1 32 LYS QB . . 4.000 3.521 2.813 3.997 . 0 0 "[ . 1 . 2]" 2
243 1 28 LEU HG 1 29 ASN HA . . 4.300 3.511 3.116 3.772 . 0 0 "[ . 1 . 2]" 2
244 1 22 PHE QD 1 27 HIS HB3 . . 4.230 2.321 2.003 2.785 . 0 0 "[ . 1 . 2]" 2
245 1 22 PHE QD 1 27 HIS HB2 . . 4.230 3.379 2.362 4.228 . 0 0 "[ . 1 . 2]" 2
246 1 34 VAL H 1 34 VAL HB . . 3.760 3.104 2.245 3.673 . 0 0 "[ . 1 . 2]" 2
247 1 29 ASN HA 1 32 LYS QD . . 4.370 2.891 1.798 4.370 . 8 0 "[ . 1 . 2]" 2
248 1 32 LYS H 1 32 LYS QD . . 4.480 3.822 3.250 4.479 . 0 0 "[ . 1 . 2]" 2
249 1 15 CYS HB2 1 31 HIS HD2 . . 4.240 4.044 3.557 4.249 0.009 18 0 "[ . 1 . 2]" 2
250 1 15 CYS HB2 1 28 LEU MD1 . . 3.820 3.426 2.873 3.775 . 0 0 "[ . 1 . 2]" 2
251 1 15 CYS HB3 1 28 LEU MD1 . . 4.950 4.710 4.107 4.955 0.005 18 0 "[ . 1 . 2]" 2
252 1 15 CYS HB3 1 20 LYS H . . 4.050 2.039 1.911 2.235 . 0 0 "[ . 1 . 2]" 2
253 1 15 CYS HB2 1 20 LYS H . . 4.220 2.230 1.894 2.705 . 0 0 "[ . 1 . 2]" 2
254 1 15 CYS HB3 1 31 HIS HD2 . . 5.300 5.192 4.743 5.308 0.008 18 0 "[ . 1 . 2]" 2
255 1 20 LYS HD2 1 31 HIS HE1 . . 4.700 4.083 3.048 4.712 0.012 18 0 "[ . 1 . 2]" 2
256 1 25 ILE H 1 25 ILE HG13 . . 4.970 4.440 4.345 4.749 . 0 0 "[ . 1 . 2]" 2
257 1 16 LYS HA 1 16 LYS QD . . 4.350 3.371 1.988 4.350 . 0 0 "[ . 1 . 2]" 2
258 1 22 PHE QE 1 31 HIS HB2 . . 4.250 2.651 2.129 3.440 . 0 0 "[ . 1 . 2]" 2
259 1 28 LEU MD1 1 31 HIS HB3 . . 4.480 2.784 2.252 3.288 . 0 0 "[ . 1 . 2]" 2
260 1 33 ARG HA 1 33 ARG HG2 . . 4.200 3.158 2.179 4.234 0.034 16 0 "[ . 1 . 2]" 2
261 1 28 LEU HA 1 28 LEU HG . . 4.170 3.259 3.126 3.392 . 0 0 "[ . 1 . 2]" 2
262 1 28 LEU HG 1 32 LYS QD . . 4.290 2.953 1.930 3.862 . 0 0 "[ . 1 . 2]" 2
263 1 33 ARG H 1 33 ARG HG3 . . 3.990 2.928 2.067 3.631 . 0 0 "[ . 1 . 2]" 2
264 1 33 ARG HA 1 33 ARG HG3 . . 4.200 3.433 2.707 3.884 . 0 0 "[ . 1 . 2]" 2
265 1 13 TYR HA 1 28 LEU MD2 . . 4.350 4.128 3.717 4.349 . 0 0 "[ . 1 . 2]" 2
266 1 11 LYS HA 1 12 PRO HD3 . . 3.300 2.288 2.256 2.344 . 0 0 "[ . 1 . 2]" 2
267 1 11 LYS HA 1 12 PRO HD2 . . 3.300 2.349 2.219 2.500 . 0 0 "[ . 1 . 2]" 2
268 1 13 TYR HB3 1 28 LEU MD2 . . 3.460 2.066 1.803 2.232 . 0 0 "[ . 1 . 2]" 2
269 1 28 LEU MD2 1 32 LYS QD . . 4.350 3.694 2.562 4.345 . 0 0 "[ . 1 . 2]" 2
270 1 25 ILE MD 1 28 LEU MD2 . . 4.330 2.908 1.988 4.282 . 0 0 "[ . 1 . 2]" 2
271 1 12 PRO HB3 1 21 THR HB . . 5.440 5.221 5.027 5.434 . 0 0 "[ . 1 . 2]" 2
272 1 12 PRO HG2 1 21 THR HB . . 4.350 2.311 2.107 2.477 . 0 0 "[ . 1 . 2]" 2
273 1 12 PRO HG3 1 21 THR HB . . 4.350 3.524 3.067 3.888 . 0 0 "[ . 1 . 2]" 2
274 1 10 LYS HA 1 10 LYS QD . . 4.540 3.419 2.066 4.495 . 0 0 "[ . 1 . 2]" 2
275 1 17 GLU HA 1 17 GLU QG . . 3.650 2.890 2.519 3.503 . 0 0 "[ . 1 . 2]" 2
276 1 21 THR H 1 21 THR MG . . 4.030 2.508 2.243 2.687 . 0 0 "[ . 1 . 2]" 2
277 1 13 TYR HB2 1 22 PHE HB3 . . 4.800 4.489 4.224 4.783 . 0 0 "[ . 1 . 2]" 2
278 1 22 PHE HB3 1 28 LEU HA . . 4.380 4.201 3.981 4.402 0.022 18 0 "[ . 1 . 2]" 2
279 1 22 PHE HB3 1 28 LEU HB2 . . 4.640 3.047 2.570 3.356 . 0 0 "[ . 1 . 2]" 2
280 1 25 ILE HA 1 25 ILE MD . . 4.010 2.533 1.976 3.694 . 0 0 "[ . 1 . 2]" 2
281 1 13 TYR QD 1 25 ILE MD . . 4.420 3.626 2.776 4.384 . 0 0 "[ . 1 . 2]" 2
282 1 13 TYR QE 1 25 ILE MD . . 4.300 2.643 1.869 3.922 . 0 0 "[ . 1 . 2]" 2
283 1 26 GLY HA3 1 29 ASN QB . . 3.910 3.880 3.782 3.910 . 20 0 "[ . 1 . 2]" 2
284 1 25 ILE MG 1 26 GLY HA3 . . 4.380 3.543 3.283 3.705 . 0 0 "[ . 1 . 2]" 2
285 1 25 ILE MG 1 26 GLY HA2 . . 4.380 3.269 2.792 3.470 . 0 0 "[ . 1 . 2]" 2
286 1 23 ILE HA 1 23 ILE HG13 . . 4.180 2.930 2.405 3.749 . 0 0 "[ . 1 . 2]" 2
287 1 28 LEU MD1 1 32 LYS HE2 . . 5.500 4.432 2.848 5.406 . 0 0 "[ . 1 . 2]" 2
288 1 28 LEU MD2 1 32 LYS HE2 . . 5.500 4.539 2.496 5.498 . 0 0 "[ . 1 . 2]" 2
289 1 39 ARG HB2 1 39 ARG QD . . 3.680 2.712 2.137 3.408 . 0 0 "[ . 1 . 2]" 2
290 1 39 ARG HB3 1 39 ARG QD . . 3.680 2.560 2.119 3.501 . 0 0 "[ . 1 . 2]" 2
291 1 42 GLY QA 1 43 PRO QD . . 3.520 2.041 1.942 2.212 . 0 0 "[ . 1 . 2]" 2
292 1 20 LYS HD3 1 31 HIS HE1 . . 4.700 4.188 3.214 4.722 0.022 14 0 "[ . 1 . 2]" 2
293 1 27 HIS HA 1 27 HIS HD2 . . 4.050 2.792 2.163 3.902 . 0 0 "[ . 1 . 2]" 2
294 1 11 LYS H 1 11 LYS QB . . 3.460 2.666 2.212 3.268 . 0 0 "[ . 1 . 2]" 2
295 1 11 LYS H 1 11 LYS QG . . 4.890 2.619 1.940 3.723 . 0 0 "[ . 1 . 2]" 2
296 1 11 LYS HA 1 12 PRO QG . . 4.430 3.972 3.895 4.067 . 0 0 "[ . 1 . 2]" 2
297 1 11 LYS QB 1 12 PRO QD . . 3.400 2.104 1.971 2.397 . 0 0 "[ . 1 . 2]" 2
298 1 11 LYS QB 1 21 THR HB . . 3.750 3.338 2.823 3.668 . 0 0 "[ . 1 . 2]" 2
299 1 11 LYS QB 1 22 PHE H . . 5.340 5.088 4.692 5.341 0.001 16 0 "[ . 1 . 2]" 2
300 1 12 PRO QG 1 13 TYR H . . 3.910 1.812 1.808 1.815 . 0 0 "[ . 1 . 2]" 2
301 1 12 PRO QG 1 21 THR MG . . 4.200 3.582 3.373 3.859 . 0 0 "[ . 1 . 2]" 2
302 1 12 PRO QG 1 23 ILE HA . . 4.090 2.242 2.016 2.930 . 0 0 "[ . 1 . 2]" 2
303 1 12 PRO QD 1 13 TYR H . . 4.090 3.428 3.424 3.433 . 0 0 "[ . 1 . 2]" 2
304 1 12 PRO QD 1 23 ILE HA . . 4.810 3.903 3.652 4.562 . 0 0 "[ . 1 . 2]" 2
305 1 14 GLU H 1 14 GLU QB . . 3.390 2.960 2.313 3.373 . 0 0 "[ . 1 . 2]" 2
306 1 14 GLU QB 1 21 THR MG . . 3.550 3.090 2.311 3.570 0.020 18 0 "[ . 1 . 2]" 2
307 1 15 CYS HB2 1 20 LYS QB . . 4.510 3.079 2.376 3.607 . 0 0 "[ . 1 . 2]" 2
308 1 16 LYS HA 1 19 ARG QD . . 4.550 3.160 2.388 4.408 . 0 0 "[ . 1 . 2]" 2
309 1 17 GLU H 1 17 GLU QB . . 3.160 2.412 2.223 3.048 . 0 0 "[ . 1 . 2]" 2
310 1 17 GLU QB 1 18 CYS H . . 3.330 2.141 1.908 2.895 . 0 0 "[ . 1 . 2]" 2
311 1 18 CYS H 1 18 CYS QB . . 3.520 2.571 2.413 2.775 . 0 0 "[ . 1 . 2]" 2
312 1 18 CYS H 1 19 ARG QD . . 5.310 4.718 3.504 5.302 . 0 0 "[ . 1 . 2]" 2
313 1 18 CYS QB 1 19 ARG H . . 4.200 3.770 3.659 3.870 . 0 0 "[ . 1 . 2]" 2
314 1 19 ARG H 1 19 ARG QB . . 3.520 3.306 3.099 3.401 . 0 0 "[ . 1 . 2]" 2
315 1 19 ARG H 1 19 ARG QG . . 3.590 2.781 2.463 3.407 . 0 0 "[ . 1 . 2]" 2
316 1 19 ARG H 1 19 ARG QD . . 4.170 3.014 2.199 3.657 . 0 0 "[ . 1 . 2]" 2
317 1 19 ARG HA 1 19 ARG QD . . 3.940 2.645 2.037 3.413 . 0 0 "[ . 1 . 2]" 2
318 1 20 LYS QB 1 20 LYS QD . . 2.970 2.131 2.034 2.197 . 0 0 "[ . 1 . 2]" 2
319 1 20 LYS QB 1 21 THR H . . 3.980 3.374 2.594 3.872 . 0 0 "[ . 1 . 2]" 2
320 1 20 LYS QB 1 22 PHE HZ . . 4.400 2.972 2.149 3.585 . 0 0 "[ . 1 . 2]" 2
321 1 20 LYS QG 1 21 THR H . . 4.970 2.723 1.958 4.066 . 0 0 "[ . 1 . 2]" 2
322 1 20 LYS QD 1 22 PHE HZ . . 4.170 3.164 2.144 4.146 . 0 0 "[ . 1 . 2]" 2
323 1 22 PHE H 1 23 ILE QG . . 5.340 5.148 4.790 5.341 0.001 12 0 "[ . 1 . 2]" 2
324 1 22 PHE QD 1 27 HIS QB . . 3.600 2.265 1.947 2.748 . 0 0 "[ . 1 . 2]" 2
325 1 23 ILE HB 1 24 GLN QG . . 3.730 3.227 2.767 3.714 . 0 0 "[ . 1 . 2]" 2
326 1 23 ILE MG 1 24 GLN QG . . 3.910 2.624 2.350 2.910 . 0 0 "[ . 1 . 2]" 2
327 1 23 ILE QG 1 24 GLN H . . 4.200 4.036 3.951 4.200 . 0 0 "[ . 1 . 2]" 2
328 1 24 GLN H 1 24 GLN QB . . 3.330 2.405 2.290 2.565 . 0 0 "[ . 1 . 2]" 2
329 1 24 GLN H 1 24 GLN QG . . 3.850 3.026 2.628 3.364 . 0 0 "[ . 1 . 2]" 2
330 1 24 GLN H 1 27 HIS QB . . 3.720 3.383 3.050 3.621 . 0 0 "[ . 1 . 2]" 2
331 1 24 GLN QB 1 25 ILE H . . 3.820 2.575 2.077 3.154 . 0 0 "[ . 1 . 2]" 2
332 1 24 GLN QB 1 26 GLY H . . 3.670 2.647 2.276 2.980 . 0 0 "[ . 1 . 2]" 2
333 1 24 GLN QB 1 27 HIS H . . 3.240 2.802 2.670 2.991 . 0 0 "[ . 1 . 2]" 2
334 1 24 GLN QG 1 25 ILE H . . 4.330 3.762 3.210 4.153 . 0 0 "[ . 1 . 2]" 2
335 1 24 GLN QG 1 27 HIS H . . 4.970 4.834 4.514 4.972 0.002 14 0 "[ . 1 . 2]" 2
336 1 25 ILE H 1 25 ILE QG . . 4.270 4.018 3.937 4.076 . 0 0 "[ . 1 . 2]" 2
337 1 25 ILE HA 1 25 ILE QG . . 3.650 2.656 2.110 2.935 . 0 0 "[ . 1 . 2]" 2
338 1 25 ILE QG 1 25 ILE MG . . 3.170 2.124 2.037 2.496 . 0 0 "[ . 1 . 2]" 2
339 1 25 ILE QG 1 29 ASN QD . . 3.700 2.078 1.827 3.617 . 0 0 "[ . 1 . 2]" 2
340 1 25 ILE MD 1 29 ASN QD . . 4.300 2.811 1.681 3.367 . 0 0 "[ . 1 . 2]" 2
341 1 26 GLY HA2 1 29 ASN QD . . 3.800 2.257 1.896 3.430 . 0 0 "[ . 1 . 2]" 2
342 1 27 HIS H 1 27 HIS QB . . 2.990 2.234 2.127 2.471 . 0 0 "[ . 1 . 2]" 2
343 1 27 HIS QB 1 28 LEU H . . 3.500 2.718 2.436 3.002 . 0 0 "[ . 1 . 2]" 2
344 1 27 HIS QB 1 29 ASN H . . 5.340 4.787 4.579 4.925 . 0 0 "[ . 1 . 2]" 2
345 1 28 LEU H 1 29 ASN QD . . 4.980 4.705 3.826 4.983 0.003 18 0 "[ . 1 . 2]" 2
346 1 28 LEU HG 1 32 LYS QG . . 4.390 3.170 2.354 4.071 . 0 0 "[ . 1 . 2]" 2
347 1 28 LEU HG 1 32 LYS QE . . 4.540 3.554 1.998 4.476 . 0 0 "[ . 1 . 2]" 2
348 1 28 LEU MD1 1 32 LYS QG . . 3.990 2.927 1.967 3.992 0.002 18 0 "[ . 1 . 2]" 2
349 1 28 LEU MD1 1 32 LYS QE . . 4.630 3.703 1.965 4.617 . 0 0 "[ . 1 . 2]" 2
350 1 28 LEU MD2 1 32 LYS QE . . 4.750 3.810 2.298 4.736 . 0 0 "[ . 1 . 2]" 2
351 1 29 ASN H 1 29 ASN QD . . 4.320 3.104 1.983 3.464 . 0 0 "[ . 1 . 2]" 2
352 1 29 ASN QB 1 29 ASN QD . . 2.910 2.130 2.062 2.453 . 0 0 "[ . 1 . 2]" 2
353 1 30 GLN H 1 30 GLN QG . . 4.080 3.708 2.334 4.062 . 0 0 "[ . 1 . 2]" 2
354 1 30 GLN HA 1 33 ARG QG . . 4.140 2.786 1.990 4.137 . 0 0 "[ . 1 . 2]" 2
355 1 30 GLN HA 1 33 ARG QD . . 4.030 3.283 2.164 4.014 . 0 0 "[ . 1 . 2]" 2
356 1 31 HIS HE1 1 34 VAL QG . . 5.270 4.174 2.834 5.043 . 0 0 "[ . 1 . 2]" 2
357 1 32 LYS H 1 32 LYS QG . . 3.070 2.471 1.912 2.955 . 0 0 "[ . 1 . 2]" 2
358 1 32 LYS HA 1 32 LYS QG . . 3.640 2.687 2.197 3.343 . 0 0 "[ . 1 . 2]" 2
359 1 32 LYS QB 1 32 LYS QE . . 4.410 2.808 1.945 3.658 . 0 0 "[ . 1 . 2]" 2
360 1 33 ARG H 1 33 ARG QB . . 3.000 2.443 2.180 2.614 . 0 0 "[ . 1 . 2]" 2
361 1 33 ARG H 1 33 ARG QG . . 3.170 2.323 1.904 2.912 . 0 0 "[ . 1 . 2]" 2
362 1 33 ARG H 1 33 ARG QD . . 5.040 3.893 3.352 4.386 . 0 0 "[ . 1 . 2]" 2
363 1 33 ARG QB 1 33 ARG QD . . 3.280 2.296 2.061 2.650 . 0 0 "[ . 1 . 2]" 2
364 1 33 ARG QB 1 34 VAL H . . 4.170 2.891 2.281 3.662 . 0 0 "[ . 1 . 2]" 2
365 1 33 ARG QD 1 34 VAL H . . 5.340 4.530 3.309 5.104 . 0 0 "[ . 1 . 2]" 2
366 1 34 VAL H 1 34 VAL QG . . 3.190 2.071 1.823 2.637 . 0 0 "[ . 1 . 2]" 2
367 1 34 VAL QG 1 35 HIS H . . 3.690 2.447 1.877 3.329 . 0 0 "[ . 1 . 2]" 2
368 1 38 GLU H 1 38 GLU QB . . 3.590 2.622 2.197 3.248 . 0 0 "[ . 1 . 2]" 2
369 1 38 GLU H 1 38 GLU QG . . 4.390 3.125 1.901 4.394 0.004 11 0 "[ . 1 . 2]" 2
370 1 39 ARG QB 1 39 ARG QD . . 3.220 2.217 2.046 2.615 . 0 0 "[ . 1 . 2]" 2
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