NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509066 |
2ytd   |
10307 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ytd
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 12
_Distance_constraint_stats_list.Viol_total 0.176
_Distance_constraint_stats_list.Viol_max 0.002
_Distance_constraint_stats_list.Viol_rms 0.0002
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0007
_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 0.001 0.001 18 0 "[ . 1 . 2]"
1 18 CYS 0.004 0.002 7 0 "[ . 1 . 2]"
1 31 HIS 0.005 0.002 7 0 "[ . 1 . 2]"
1 35 HIS 0.003 0.001 12 0 "[ . 1 . 2]"
2 1 ZN 0.005 0.002 6 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 2.316 2.190 2.389 0.000 20 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.275 2.194 2.389 . 0 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.034 1.900 2.102 0.002 6 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.052 1.914 2.100 0.000 16 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.387 3.274 3.509 . 0 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.465 3.256 3.511 0.001 11 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.681 3.560 3.887 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.625 3.359 3.719 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.473 3.319 3.671 0.001 18 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.470 3.318 3.719 0.002 7 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.517 3.320 3.720 0.000 5 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.436 3.159 3.601 0.001 12 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 396
_Distance_constraint_stats_list.Viol_count 105
_Distance_constraint_stats_list.Viol_total 15.761
_Distance_constraint_stats_list.Viol_max 0.058
_Distance_constraint_stats_list.Viol_rms 0.0016
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0075
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PRO 0.002 0.002 4 0 "[ . 1 . 2]"
1 13 TYR 0.135 0.036 18 0 "[ . 1 . 2]"
1 14 LYS 0.120 0.036 18 0 "[ . 1 . 2]"
1 15 CYS 0.026 0.006 7 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.015 0.009 20 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 18 0 "[ . 1 . 2]"
1 19 GLY 0.005 0.004 9 0 "[ . 1 . 2]"
1 20 LYS 0.001 0.000 4 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 4 0 "[ . 1 . 2]"
1 22 PHE 0.019 0.007 4 0 "[ . 1 . 2]"
1 23 HIS 0.005 0.004 14 0 "[ . 1 . 2]"
1 24 ARG 0.016 0.005 20 0 "[ . 1 . 2]"
1 25 HIS 0.016 0.006 20 0 "[ . 1 . 2]"
1 26 THR 0.002 0.001 18 0 "[ . 1 . 2]"
1 27 HIS 0.008 0.005 20 0 "[ . 1 . 2]"
1 28 LEU 0.047 0.008 20 0 "[ . 1 . 2]"
1 29 ASN 0.018 0.008 20 0 "[ . 1 . 2]"
1 30 GLU 0.139 0.030 15 0 "[ . 1 . 2]"
1 31 HIS 0.055 0.030 15 0 "[ . 1 . 2]"
1 32 ARG 0.008 0.002 18 0 "[ . 1 . 2]"
1 33 ARG 0.406 0.058 17 0 "[ . 1 . 2]"
1 34 ILE 0.010 0.005 9 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 18 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 TYR 0.001 0.001 16 0 "[ . 1 . 2]"
1 39 ARG 0.069 0.049 13 0 "[ . 1 . 2]"
1 40 PRO 0.069 0.049 13 0 "[ . 1 . 2]"
1 41 SER 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 24 ARG H 1 27 HIS H . . 4.950 4.395 4.170 4.673 . 0 0 "[ . 1 . 2]" 2
2 1 24 ARG H 1 28 LEU H . . 4.900 4.802 4.617 4.903 0.003 10 0 "[ . 1 . 2]" 2
3 1 22 PHE HB2 1 24 ARG H . . 4.110 3.824 3.416 4.104 . 0 0 "[ . 1 . 2]" 2
4 1 23 HIS H 1 24 ARG H . . 4.870 2.451 2.097 2.764 . 0 0 "[ . 1 . 2]" 2
5 1 22 PHE HB3 1 24 ARG H . . 3.690 3.028 2.584 3.409 . 0 0 "[ . 1 . 2]" 2
6 1 23 HIS QB 1 24 ARG H . . 3.490 2.866 2.232 3.492 0.002 19 0 "[ . 1 . 2]" 2
7 1 24 ARG H 1 24 ARG HB2 . . 4.200 2.503 2.280 3.515 . 0 0 "[ . 1 . 2]" 2
8 1 24 ARG H 1 24 ARG QG . . 3.920 3.034 1.891 3.767 . 0 0 "[ . 1 . 2]" 2
9 1 24 ARG H 1 24 ARG HB3 . . 4.200 3.622 3.235 3.833 . 0 0 "[ . 1 . 2]" 2
10 1 28 LEU H 1 30 GLU H . . 4.950 4.382 3.994 4.845 . 0 0 "[ . 1 . 2]" 2
11 1 28 LEU H 1 29 ASN H . . 3.360 2.908 2.773 3.114 . 0 0 "[ . 1 . 2]" 2
12 1 27 HIS H 1 28 LEU H . . 3.480 2.788 2.490 2.978 . 0 0 "[ . 1 . 2]" 2
13 1 25 HIS HA 1 28 LEU H . . 3.820 3.369 3.127 3.623 . 0 0 "[ . 1 . 2]" 2
14 1 22 PHE HB2 1 28 LEU H . . 4.300 3.086 2.594 3.745 . 0 0 "[ . 1 . 2]" 2
15 1 28 LEU H 1 28 LEU HB2 . . 3.220 2.643 2.515 2.757 . 0 0 "[ . 1 . 2]" 2
16 1 28 LEU H 1 28 LEU HG . . 4.560 4.395 4.299 4.486 . 0 0 "[ . 1 . 2]" 2
17 1 28 LEU H 1 28 LEU HB3 . . 3.470 2.379 2.274 2.516 . 0 0 "[ . 1 . 2]" 2
18 1 28 LEU H 1 28 LEU MD2 . . 4.640 4.135 4.087 4.194 . 0 0 "[ . 1 . 2]" 2
19 1 28 LEU H 1 28 LEU MD1 . . 4.980 4.173 3.998 4.276 . 0 0 "[ . 1 . 2]" 2
20 1 17 GLU QB 1 19 GLY H . . 4.690 4.224 4.031 4.463 . 0 0 "[ . 1 . 2]" 2
21 1 18 CYS H 1 19 GLY H . . 2.990 2.060 1.889 2.205 . 0 0 "[ . 1 . 2]" 2
22 1 15 CYS HB3 1 19 GLY H . . 3.820 2.917 2.628 3.344 . 0 0 "[ . 1 . 2]" 2
23 1 14 LYS QG 1 19 GLY H . . 5.500 5.053 4.565 5.467 . 0 0 "[ . 1 . 2]" 2
24 1 38 TYR H 1 38 TYR HB2 . . 4.060 3.428 2.565 4.036 . 0 0 "[ . 1 . 2]" 2
25 1 38 TYR H 1 38 TYR HB3 . . 4.060 2.650 2.266 3.272 . 0 0 "[ . 1 . 2]" 2
26 1 10 GLU H 1 10 GLU HB3 . . 4.170 3.100 2.433 4.067 . 0 0 "[ . 1 . 2]" 2
27 1 26 THR MG 1 27 HIS H . . 4.630 3.322 1.872 4.247 . 0 0 "[ . 1 . 2]" 2
28 1 27 HIS H 1 29 ASN H . . 4.980 4.408 4.061 4.817 . 0 0 "[ . 1 . 2]" 2
29 1 27 HIS H 1 27 HIS HD2 . . 3.810 3.056 2.125 3.807 . 0 0 "[ . 1 . 2]" 2
30 1 26 THR HB 1 27 HIS H . . 4.590 3.171 2.171 4.059 . 0 0 "[ . 1 . 2]" 2
31 1 24 ARG HB2 1 27 HIS H . . 4.080 3.208 2.346 3.644 . 0 0 "[ . 1 . 2]" 2
32 1 24 ARG QG 1 27 HIS H . . 5.050 4.829 2.951 5.055 0.005 20 0 "[ . 1 . 2]" 2
33 1 24 ARG HB3 1 27 HIS H . . 4.080 3.393 2.889 4.082 0.002 8 0 "[ . 1 . 2]" 2
34 1 31 HIS H 1 32 ARG H . . 3.500 2.687 2.399 2.981 . 0 0 "[ . 1 . 2]" 2
35 1 31 HIS H 1 31 HIS HB2 . . 3.270 2.916 2.773 3.114 . 0 0 "[ . 1 . 2]" 2
36 1 31 HIS H 1 31 HIS HB3 . . 3.270 2.248 2.200 2.330 . 0 0 "[ . 1 . 2]" 2
37 1 30 GLU QB 1 31 HIS H . . 3.420 2.763 2.205 3.116 . 0 0 "[ . 1 . 2]" 2
38 1 28 LEU H 1 31 HIS H . . 4.970 4.738 4.470 4.912 . 0 0 "[ . 1 . 2]" 2
39 1 27 HIS HA 1 31 HIS H . . 4.800 4.249 3.771 4.665 . 0 0 "[ . 1 . 2]" 2
40 1 15 CYS H 1 22 PHE H . . 4.800 4.703 4.408 4.804 0.004 4 0 "[ . 1 . 2]" 2
41 1 15 CYS H 1 20 LYS H . . 4.570 3.356 2.907 3.850 . 0 0 "[ . 1 . 2]" 2
42 1 14 LYS QB 1 15 CYS H . . 4.220 3.733 2.928 3.985 . 0 0 "[ . 1 . 2]" 2
43 1 14 LYS QD 1 15 CYS H . . 4.560 3.932 2.527 4.566 0.006 7 0 "[ . 1 . 2]" 2
44 1 15 CYS H 1 22 PHE QE . . 4.530 3.922 3.398 4.530 0.000 4 0 "[ . 1 . 2]" 2
45 1 14 LYS HA 1 15 CYS H . . 3.050 2.169 2.140 2.252 . 0 0 "[ . 1 . 2]" 2
46 1 15 CYS H 1 15 CYS HB3 . . 3.280 2.460 2.285 2.691 . 0 0 "[ . 1 . 2]" 2
47 1 14 LYS QG 1 15 CYS H . . 3.960 2.867 2.399 3.744 . 0 0 "[ . 1 . 2]" 2
48 1 15 CYS H 1 28 LEU MD1 . . 4.110 2.955 2.506 3.483 . 0 0 "[ . 1 . 2]" 2
49 1 15 CYS H 1 22 PHE QD . . 4.940 4.045 3.569 4.404 . 0 0 "[ . 1 . 2]" 2
50 1 15 CYS H 1 21 ALA HA . . 3.920 3.053 2.673 3.387 . 0 0 "[ . 1 . 2]" 2
51 1 15 CYS H 1 15 CYS HB2 . . 3.380 2.654 2.379 2.912 . 0 0 "[ . 1 . 2]" 2
52 1 27 HIS HA 1 30 GLU H . . 4.040 3.763 3.487 4.039 . 0 0 "[ . 1 . 2]" 2
53 1 29 ASN HB3 1 30 GLU H . . 3.760 2.388 2.010 2.799 . 0 0 "[ . 1 . 2]" 2
54 1 30 GLU H 1 30 GLU QB . . 3.100 2.266 2.128 2.500 . 0 0 "[ . 1 . 2]" 2
55 1 30 GLU H 1 30 GLU HG2 . . 4.530 3.552 2.094 4.467 . 0 0 "[ . 1 . 2]" 2
56 1 34 ILE H 1 35 HIS H . . 3.370 2.679 2.449 2.866 . 0 0 "[ . 1 . 2]" 2
57 1 35 HIS H 1 35 HIS HD2 . . 4.300 3.712 2.593 4.070 . 0 0 "[ . 1 . 2]" 2
58 1 33 ARG HA 1 35 HIS H . . 4.330 3.813 3.562 4.250 . 0 0 "[ . 1 . 2]" 2
59 1 32 ARG HA 1 35 HIS H . . 4.130 3.359 2.942 3.677 . 0 0 "[ . 1 . 2]" 2
60 1 35 HIS H 1 35 HIS HB3 . . 3.790 3.614 3.490 3.685 . 0 0 "[ . 1 . 2]" 2
61 1 35 HIS H 1 35 HIS HB2 . . 3.790 2.405 2.183 2.594 . 0 0 "[ . 1 . 2]" 2
62 1 34 ILE HG13 1 35 HIS H . . 4.450 2.376 2.068 2.863 . 0 0 "[ . 1 . 2]" 2
63 1 34 ILE MG 1 35 HIS H . . 4.150 3.909 3.685 3.985 . 0 0 "[ . 1 . 2]" 2
64 1 35 HIS H 1 36 THR H . . 4.210 2.270 2.115 2.503 . 0 0 "[ . 1 . 2]" 2
65 1 35 HIS H 1 36 THR MG . . 5.090 3.748 3.222 4.265 . 0 0 "[ . 1 . 2]" 2
66 1 34 ILE HG12 1 35 HIS H . . 4.450 3.225 2.251 3.879 . 0 0 "[ . 1 . 2]" 2
67 1 34 ILE HB 1 35 HIS H . . 4.230 4.082 4.012 4.143 . 0 0 "[ . 1 . 2]" 2
68 1 27 HIS HA 1 29 ASN H . . 5.170 4.779 4.508 5.114 . 0 0 "[ . 1 . 2]" 2
69 1 38 TYR HA 1 39 ARG H . . 3.400 2.290 2.145 2.562 . 0 0 "[ . 1 . 2]" 2
70 1 25 HIS HA 1 29 ASN H . . 4.500 3.944 3.506 4.299 . 0 0 "[ . 1 . 2]" 2
71 1 28 LEU HG 1 29 ASN H . . 4.320 3.210 2.812 3.616 . 0 0 "[ . 1 . 2]" 2
72 1 28 LEU HB3 1 29 ASN H . . 4.040 2.390 2.181 2.482 . 0 0 "[ . 1 . 2]" 2
73 1 28 LEU MD2 1 29 ASN H . . 4.230 3.593 3.146 4.080 . 0 0 "[ . 1 . 2]" 2
74 1 26 THR HA 1 29 ASN H . . 4.070 3.880 3.651 4.071 0.001 4 0 "[ . 1 . 2]" 2
75 1 29 ASN H 1 29 ASN HB3 . . 3.210 2.713 2.546 2.945 . 0 0 "[ . 1 . 2]" 2
76 1 13 TYR H 1 13 TYR QD . . 3.570 2.571 1.899 3.164 . 0 0 "[ . 1 . 2]" 2
77 1 11 LYS HA 1 13 TYR H . . 4.580 3.795 3.063 4.439 . 0 0 "[ . 1 . 2]" 2
78 1 12 PRO HB2 1 13 TYR H . . 4.520 3.457 2.883 3.912 . 0 0 "[ . 1 . 2]" 2
79 1 13 TYR H 1 28 LEU MD2 . . 5.290 4.911 4.342 5.280 . 0 0 "[ . 1 . 2]" 2
80 1 12 PRO HD3 1 13 TYR H . . 4.310 3.895 3.836 4.008 . 0 0 "[ . 1 . 2]" 2
81 1 13 TYR H 1 13 TYR HB2 . . 3.760 2.665 2.335 2.882 . 0 0 "[ . 1 . 2]" 2
82 1 13 TYR H 1 13 TYR HB3 . . 3.760 3.700 3.592 3.759 . 0 0 "[ . 1 . 2]" 2
83 1 12 PRO HB3 1 13 TYR H . . 4.520 4.212 3.881 4.474 . 0 0 "[ . 1 . 2]" 2
84 1 32 ARG QG 1 33 ARG H . . 4.590 4.293 4.081 4.445 . 0 0 "[ . 1 . 2]" 2
85 1 33 ARG H 1 34 ILE H . . 3.580 2.877 2.772 2.947 . 0 0 "[ . 1 . 2]" 2
86 1 33 ARG H 1 33 ARG QD . . 4.320 3.439 1.765 4.270 . 0 0 "[ . 1 . 2]" 2
87 1 32 ARG HB2 1 33 ARG H . . 4.700 3.051 2.812 3.246 . 0 0 "[ . 1 . 2]" 2
88 1 33 ARG H 1 33 ARG HB2 . . 3.840 2.426 2.311 2.528 . 0 0 "[ . 1 . 2]" 2
89 1 33 ARG H 1 33 ARG HG2 . . 3.740 3.396 2.380 3.798 0.058 17 0 "[ . 1 . 2]" 2
90 1 33 ARG H 1 33 ARG HG3 . . 3.740 2.743 2.121 3.745 0.005 15 0 "[ . 1 . 2]" 2
91 1 31 HIS HA 1 33 ARG H . . 4.860 3.634 3.499 3.822 . 0 0 "[ . 1 . 2]" 2
92 1 13 TYR QD 1 14 LYS H . . 4.690 4.537 4.248 4.723 0.033 18 0 "[ . 1 . 2]" 2
93 1 13 TYR HA 1 14 LYS H . . 2.930 2.345 2.138 2.966 0.036 18 0 "[ . 1 . 2]" 2
94 1 13 TYR HB2 1 14 LYS H . . 4.720 4.179 3.663 4.473 . 0 0 "[ . 1 . 2]" 2
95 1 14 LYS H 1 14 LYS QB . . 3.250 2.541 2.243 2.896 . 0 0 "[ . 1 . 2]" 2
96 1 14 LYS H 1 14 LYS QG . . 4.450 4.045 2.611 4.366 . 0 0 "[ . 1 . 2]" 2
97 1 14 LYS H 1 28 LEU MD2 . . 4.130 3.636 2.805 4.131 0.001 5 0 "[ . 1 . 2]" 2
98 1 14 LYS H 1 28 LEU MD1 . . 4.560 3.877 2.964 4.376 . 0 0 "[ . 1 . 2]" 2
99 1 13 TYR H 1 14 LYS H . . 4.570 3.970 2.721 4.524 . 0 0 "[ . 1 . 2]" 2
100 1 13 TYR HB3 1 14 LYS H . . 4.720 3.780 2.897 4.554 . 0 0 "[ . 1 . 2]" 2
101 1 13 TYR QD 1 22 PHE H . . 5.040 4.572 4.020 5.047 0.007 4 0 "[ . 1 . 2]" 2
102 1 21 ALA H 1 22 PHE H . . 5.030 4.407 4.245 4.548 . 0 0 "[ . 1 . 2]" 2
103 1 13 TYR H 1 22 PHE H . . 4.470 4.360 3.991 4.469 . 0 0 "[ . 1 . 2]" 2
104 1 22 PHE H 1 22 PHE QD . . 3.370 2.795 2.311 3.177 . 0 0 "[ . 1 . 2]" 2
105 1 22 PHE H 1 22 PHE QE . . 5.090 4.753 4.297 5.027 . 0 0 "[ . 1 . 2]" 2
106 1 21 ALA HA 1 22 PHE H . . 2.950 2.237 2.168 2.372 . 0 0 "[ . 1 . 2]" 2
107 1 14 LYS HA 1 22 PHE H . . 4.150 3.517 2.649 4.011 . 0 0 "[ . 1 . 2]" 2
108 1 22 PHE H 1 22 PHE HB3 . . 4.070 3.854 3.743 3.946 . 0 0 "[ . 1 . 2]" 2
109 1 22 PHE H 1 22 PHE HB2 . . 3.570 2.799 2.576 3.003 . 0 0 "[ . 1 . 2]" 2
110 1 21 ALA MB 1 22 PHE H . . 3.400 2.823 2.539 3.021 . 0 0 "[ . 1 . 2]" 2
111 1 20 LYS HA 1 21 ALA H . . 2.750 2.337 2.141 2.601 . 0 0 "[ . 1 . 2]" 2
112 1 21 ALA H 1 21 ALA MB . . 3.100 2.497 2.200 2.651 . 0 0 "[ . 1 . 2]" 2
113 1 20 LYS HG2 1 21 ALA H . . 4.760 3.523 2.129 4.662 . 0 0 "[ . 1 . 2]" 2
114 1 32 ARG HA 1 34 ILE H . . 4.460 4.083 3.547 4.356 . 0 0 "[ . 1 . 2]" 2
115 1 31 HIS HA 1 34 ILE H . . 4.660 3.807 3.606 4.361 . 0 0 "[ . 1 . 2]" 2
116 1 34 ILE H 1 34 ILE MG . . 3.410 1.998 1.872 2.333 . 0 0 "[ . 1 . 2]" 2
117 1 15 CYS HB3 1 20 LYS H . . 3.410 1.999 1.899 2.215 . 0 0 "[ . 1 . 2]" 2
118 1 15 CYS HB2 1 20 LYS H . . 3.850 3.672 3.397 3.846 . 0 0 "[ . 1 . 2]" 2
119 1 20 LYS H 1 20 LYS HB2 . . 3.800 2.489 2.228 2.844 . 0 0 "[ . 1 . 2]" 2
120 1 20 LYS H 1 20 LYS HB3 . . 3.800 3.265 2.751 3.696 . 0 0 "[ . 1 . 2]" 2
121 1 32 ARG H 1 33 ARG H . . 3.550 2.849 2.636 2.968 . 0 0 "[ . 1 . 2]" 2
122 1 31 HIS HB2 1 32 ARG H . . 4.060 3.940 3.821 4.062 0.002 18 0 "[ . 1 . 2]" 2
123 1 31 HIS HB3 1 32 ARG H . . 4.060 2.592 2.389 2.767 . 0 0 "[ . 1 . 2]" 2
124 1 32 ARG H 1 32 ARG QG . . 3.340 2.245 2.006 2.565 . 0 0 "[ . 1 . 2]" 2
125 1 28 LEU MD1 1 32 ARG H . . 4.520 4.020 3.711 4.296 . 0 0 "[ . 1 . 2]" 2
126 1 15 CYS HB2 1 17 GLU H . . 5.180 4.707 4.396 5.110 . 0 0 "[ . 1 . 2]" 2
127 1 17 GLU H 1 18 CYS H . . 3.220 2.494 1.825 3.124 . 0 0 "[ . 1 . 2]" 2
128 1 15 CYS HB3 1 18 CYS H . . 4.200 3.678 3.265 4.032 . 0 0 "[ . 1 . 2]" 2
129 1 17 GLU QB 1 18 CYS H . . 3.330 2.440 2.154 2.755 . 0 0 "[ . 1 . 2]" 2
130 1 17 GLU H 1 19 GLY H . . 4.180 3.686 2.939 4.174 . 0 0 "[ . 1 . 2]" 2
131 1 15 CYS HA 1 17 GLU H . . 4.470 3.837 3.483 4.156 . 0 0 "[ . 1 . 2]" 2
132 1 17 GLU H 1 17 GLU HG3 . . 4.360 3.502 2.113 4.360 0.000 1 0 "[ . 1 . 2]" 2
133 1 17 GLU H 1 17 GLU QB . . 3.070 2.524 2.230 2.690 . 0 0 "[ . 1 . 2]" 2
134 1 27 HIS HA 1 27 HIS HD2 . . 3.660 2.502 2.122 3.219 . 0 0 "[ . 1 . 2]" 2
135 1 18 CYS HB3 1 35 HIS HE1 . . 3.890 2.110 2.000 2.679 . 0 0 "[ . 1 . 2]" 2
136 1 17 GLU QB 1 35 HIS HE1 . . 4.770 3.126 2.122 4.335 . 0 0 "[ . 1 . 2]" 2
137 1 31 HIS HE1 1 34 ILE MD . . 3.480 2.335 1.897 3.035 . 0 0 "[ . 1 . 2]" 2
138 1 38 TYR HA 1 38 TYR QD . . 3.750 3.386 2.654 3.723 . 0 0 "[ . 1 . 2]" 2
139 1 13 TYR HA 1 13 TYR QD . . 3.750 2.851 2.364 3.238 . 0 0 "[ . 1 . 2]" 2
140 1 13 TYR QD 1 28 LEU MD2 . . 3.760 2.680 1.936 3.317 . 0 0 "[ . 1 . 2]" 2
141 1 21 ALA HA 1 22 PHE QD . . 4.100 3.307 2.672 3.710 . 0 0 "[ . 1 . 2]" 2
142 1 22 PHE QD 1 28 LEU HG . . 4.730 4.457 4.216 4.598 . 0 0 "[ . 1 . 2]" 2
143 1 22 PHE QD 1 28 LEU MD1 . . 3.470 2.089 1.973 2.251 . 0 0 "[ . 1 . 2]" 2
144 1 22 PHE QD 1 28 LEU HB2 . . 4.580 2.353 2.102 2.612 . 0 0 "[ . 1 . 2]" 2
145 1 20 LYS HB3 1 22 PHE QE . . 4.540 2.880 2.204 3.646 . 0 0 "[ . 1 . 2]" 2
146 1 15 CYS HB2 1 22 PHE QE . . 4.060 2.913 2.131 4.060 0.000 4 0 "[ . 1 . 2]" 2
147 1 22 PHE QE 1 28 LEU HA . . 4.420 3.033 2.729 3.681 . 0 0 "[ . 1 . 2]" 2
148 1 22 PHE HZ 1 31 HIS HB3 . . 4.480 3.328 2.619 4.065 . 0 0 "[ . 1 . 2]" 2
149 1 22 PHE HZ 1 31 HIS HB2 . . 4.480 2.739 2.122 3.559 . 0 0 "[ . 1 . 2]" 2
150 1 22 PHE HZ 1 28 LEU MD1 . . 5.350 4.445 3.807 5.191 . 0 0 "[ . 1 . 2]" 2
151 1 31 HIS HD2 1 35 HIS HD2 . . 4.100 3.492 2.976 3.989 . 0 0 "[ . 1 . 2]" 2
152 1 32 ARG QG 1 35 HIS HD2 . . 4.150 3.274 2.868 3.742 . 0 0 "[ . 1 . 2]" 2
153 1 17 GLU QB 1 35 HIS HD2 . . 4.140 2.957 2.206 4.099 . 0 0 "[ . 1 . 2]" 2
154 1 31 HIS HD2 1 32 ARG H . . 4.380 2.949 2.531 3.595 . 0 0 "[ . 1 . 2]" 2
155 1 15 CYS HB2 1 31 HIS HD2 . . 3.470 2.902 2.349 3.212 . 0 0 "[ . 1 . 2]" 2
156 1 31 HIS HD2 1 32 ARG QG . . 3.830 2.753 2.478 2.985 . 0 0 "[ . 1 . 2]" 2
157 1 14 LYS HA 1 21 ALA HA . . 3.730 2.148 2.000 2.532 . 0 0 "[ . 1 . 2]" 2
158 1 14 LYS QB 1 21 ALA HA . . 4.710 3.711 2.006 4.082 . 0 0 "[ . 1 . 2]" 2
159 1 25 HIS HD2 1 28 LEU MD2 . . 4.440 3.106 1.922 4.443 0.003 4 0 "[ . 1 . 2]" 2
160 1 13 TYR QE 1 25 HIS HA . . 4.710 3.763 2.513 4.461 . 0 0 "[ . 1 . 2]" 2
161 1 13 TYR QE 1 25 HIS HB3 . . 4.580 3.913 2.318 4.546 . 0 0 "[ . 1 . 2]" 2
162 1 13 TYR QE 1 28 LEU MD2 . . 4.770 4.360 3.443 4.775 0.005 18 0 "[ . 1 . 2]" 2
163 1 13 TYR H 1 13 TYR QE . . 4.780 4.348 3.780 4.782 0.002 7 0 "[ . 1 . 2]" 2
164 1 38 TYR QE 1 40 PRO HA . . 4.510 3.551 2.654 4.475 . 0 0 "[ . 1 . 2]" 2
165 1 14 LYS HA 1 21 ALA MB . . 4.170 2.924 1.987 3.652 . 0 0 "[ . 1 . 2]" 2
166 1 20 LYS HA 1 21 ALA MB . . 4.170 3.864 3.766 4.007 . 0 0 "[ . 1 . 2]" 2
167 1 14 LYS QE 1 21 ALA MB . . 4.580 4.013 3.112 4.542 . 0 0 "[ . 1 . 2]" 2
168 1 28 LEU MD1 1 31 HIS HD2 . . 3.520 3.001 2.120 3.465 . 0 0 "[ . 1 . 2]" 2
169 1 22 PHE QE 1 28 LEU MD1 . . 3.780 2.477 1.976 3.183 . 0 0 "[ . 1 . 2]" 2
170 1 15 CYS HA 1 28 LEU MD1 . . 3.570 2.680 2.162 3.363 . 0 0 "[ . 1 . 2]" 2
171 1 22 PHE HB2 1 28 LEU MD1 . . 4.690 3.749 3.535 3.980 . 0 0 "[ . 1 . 2]" 2
172 1 28 LEU MD1 1 32 ARG QG . . 3.600 2.775 2.453 3.105 . 0 0 "[ . 1 . 2]" 2
173 1 33 ARG HA 1 36 THR MG . . 4.390 2.491 1.841 4.378 . 0 0 "[ . 1 . 2]" 2
174 1 22 PHE HB3 1 28 LEU H . . 4.470 3.535 3.241 3.993 . 0 0 "[ . 1 . 2]" 2
175 1 22 PHE HB3 1 27 HIS HB3 . . 3.920 2.890 2.228 3.903 . 0 0 "[ . 1 . 2]" 2
176 1 22 PHE HB3 1 27 HIS HB2 . . 3.920 2.485 2.145 3.427 . 0 0 "[ . 1 . 2]" 2
177 1 22 PHE HB2 1 27 HIS HB3 . . 4.610 3.936 3.210 4.607 . 0 0 "[ . 1 . 2]" 2
178 1 22 PHE HB2 1 27 HIS HB2 . . 4.610 3.387 2.839 4.040 . 0 0 "[ . 1 . 2]" 2
179 1 22 PHE HB2 1 28 LEU HB3 . . 4.100 3.825 3.594 4.097 . 0 0 "[ . 1 . 2]" 2
180 1 22 PHE HB2 1 28 LEU MD2 . . 5.200 4.386 4.048 4.638 . 0 0 "[ . 1 . 2]" 2
181 1 22 PHE HB3 1 28 LEU MD1 . . 5.170 5.020 4.840 5.167 . 0 0 "[ . 1 . 2]" 2
182 1 28 LEU HG 1 32 ARG HD2 . . 4.390 3.093 2.132 4.390 0.000 12 0 "[ . 1 . 2]" 2
183 1 28 LEU HG 1 32 ARG HD3 . . 4.390 3.783 2.648 4.390 0.000 18 0 "[ . 1 . 2]" 2
184 1 30 GLU QB 1 33 ARG QD . . 4.720 3.838 2.821 4.721 0.001 9 0 "[ . 1 . 2]" 2
185 1 30 GLU HA 1 33 ARG QD . . 3.720 2.700 1.999 3.729 0.009 9 0 "[ . 1 . 2]" 2
186 1 14 LYS QE 1 19 GLY HA2 . . 4.440 2.839 1.924 3.992 . 0 0 "[ . 1 . 2]" 2
187 1 14 LYS QE 1 19 GLY HA3 . . 4.440 3.836 2.975 4.441 0.001 18 0 "[ . 1 . 2]" 2
188 1 26 THR HA 1 29 ASN HB3 . . 3.450 3.168 2.865 3.429 . 0 0 "[ . 1 . 2]" 2
189 1 26 THR HA 1 26 THR MG . . 3.310 2.454 2.155 3.196 . 0 0 "[ . 1 . 2]" 2
190 1 26 THR HA 1 30 GLU H . . 4.860 4.087 3.482 4.698 . 0 0 "[ . 1 . 2]" 2
191 1 28 LEU HB2 1 29 ASN H . . 3.850 3.815 3.670 3.858 0.008 20 0 "[ . 1 . 2]" 2
192 1 13 TYR HB2 1 28 LEU HB2 . . 4.600 3.506 3.014 4.110 . 0 0 "[ . 1 . 2]" 2
193 1 22 PHE QD 1 28 LEU HB3 . . 4.230 4.032 3.794 4.226 . 0 0 "[ . 1 . 2]" 2
194 1 28 LEU HB3 1 29 ASN HB2 . . 4.410 4.255 4.114 4.384 . 0 0 "[ . 1 . 2]" 2
195 1 28 LEU HB3 1 28 LEU MD2 . . 3.380 2.136 2.012 2.251 . 0 0 "[ . 1 . 2]" 2
196 1 22 PHE HB2 1 28 LEU HB2 . . 4.560 2.548 2.321 2.748 . 0 0 "[ . 1 . 2]" 2
197 1 31 HIS HE1 1 34 ILE MG . . 4.460 4.328 3.750 4.465 0.005 9 0 "[ . 1 . 2]" 2
198 1 34 ILE HA 1 34 ILE HB . . 3.010 2.399 2.330 2.418 . 0 0 "[ . 1 . 2]" 2
199 1 34 ILE HA 1 34 ILE MG . . 3.220 2.426 2.305 2.547 . 0 0 "[ . 1 . 2]" 2
200 1 36 THR HA 1 36 THR MG . . 3.350 2.866 2.238 3.205 . 0 0 "[ . 1 . 2]" 2
201 1 13 TYR HB2 1 28 LEU HB3 . . 4.510 4.337 3.928 4.516 0.006 4 0 "[ . 1 . 2]" 2
202 1 13 TYR HB2 1 28 LEU MD2 . . 3.880 3.358 2.693 3.700 . 0 0 "[ . 1 . 2]" 2
203 1 13 TYR HB3 1 28 LEU HB2 . . 4.600 2.952 2.014 4.137 . 0 0 "[ . 1 . 2]" 2
204 1 13 TYR HB3 1 28 LEU HB3 . . 4.510 3.387 2.751 4.130 . 0 0 "[ . 1 . 2]" 2
205 1 34 ILE H 1 34 ILE HB . . 3.820 3.612 3.601 3.633 . 0 0 "[ . 1 . 2]" 2
206 1 34 ILE HB 1 34 ILE MD . . 3.670 2.221 2.098 2.462 . 0 0 "[ . 1 . 2]" 2
207 1 34 ILE H 1 34 ILE MD . . 4.270 3.928 3.662 4.061 . 0 0 "[ . 1 . 2]" 2
208 1 34 ILE HA 1 34 ILE MD . . 4.200 4.044 3.470 4.163 . 0 0 "[ . 1 . 2]" 2
209 1 29 ASN H 1 29 ASN HB2 . . 3.680 2.377 2.205 2.514 . 0 0 "[ . 1 . 2]" 2
210 1 29 ASN HB2 1 30 GLU H . . 4.130 3.679 3.365 3.936 . 0 0 "[ . 1 . 2]" 2
211 1 26 THR HA 1 29 ASN HB2 . . 4.010 3.780 3.196 4.011 0.001 18 0 "[ . 1 . 2]" 2
212 1 31 HIS HD2 1 32 ARG HA . . 3.810 2.980 2.442 3.556 . 0 0 "[ . 1 . 2]" 2
213 1 32 ARG HA 1 35 HIS HD2 . . 3.370 2.267 2.009 2.594 . 0 0 "[ . 1 . 2]" 2
214 1 32 ARG HA 1 32 ARG QG . . 3.370 2.383 2.296 2.469 . 0 0 "[ . 1 . 2]" 2
215 1 17 GLU H 1 17 GLU HG2 . . 4.360 3.305 2.013 4.369 0.009 20 0 "[ . 1 . 2]" 2
216 1 17 GLU HA 1 17 GLU HG3 . . 4.100 3.164 2.318 3.800 . 0 0 "[ . 1 . 2]" 2
217 1 13 TYR QD 1 25 HIS HA . . 4.080 3.110 2.027 3.824 . 0 0 "[ . 1 . 2]" 2
218 1 25 HIS HA 1 25 HIS HD2 . . 4.340 3.167 2.196 4.210 . 0 0 "[ . 1 . 2]" 2
219 1 13 TYR HB2 1 25 HIS HA . . 4.620 4.087 3.455 4.626 0.006 20 0 "[ . 1 . 2]" 2
220 1 13 TYR HB3 1 25 HIS HA . . 4.620 3.577 2.358 4.068 . 0 0 "[ . 1 . 2]" 2
221 1 25 HIS HA 1 28 LEU HB2 . . 3.720 3.661 3.466 3.724 0.004 4 0 "[ . 1 . 2]" 2
222 1 25 HIS HA 1 28 LEU HB3 . . 4.070 2.651 2.330 2.896 . 0 0 "[ . 1 . 2]" 2
223 1 25 HIS HA 1 28 LEU MD2 . . 4.090 3.179 2.677 3.391 . 0 0 "[ . 1 . 2]" 2
224 1 30 GLU HA 1 30 GLU HG2 . . 4.150 2.778 2.188 3.712 . 0 0 "[ . 1 . 2]" 2
225 1 30 GLU H 1 30 GLU HG3 . . 4.530 3.494 2.310 4.461 . 0 0 "[ . 1 . 2]" 2
226 1 31 HIS HA 1 34 ILE MG . . 4.240 3.314 2.855 3.787 . 0 0 "[ . 1 . 2]" 2
227 1 30 GLU HA 1 30 GLU HG3 . . 4.150 3.066 2.275 3.821 . 0 0 "[ . 1 . 2]" 2
228 1 17 GLU HA 1 17 GLU HG2 . . 4.100 3.084 2.458 3.670 . 0 0 "[ . 1 . 2]" 2
229 1 33 ARG HA 1 36 THR HB . . 4.560 4.331 3.935 4.560 . 0 0 "[ . 1 . 2]" 2
230 1 33 ARG HA 1 33 ARG QD . . 4.380 3.605 1.989 4.223 . 0 0 "[ . 1 . 2]" 2
231 1 33 ARG HA 1 33 ARG HG2 . . 3.670 2.746 2.207 3.709 0.039 15 0 "[ . 1 . 2]" 2
232 1 33 ARG HA 1 33 ARG HG3 . . 3.670 2.973 2.422 3.693 0.023 9 0 "[ . 1 . 2]" 2
233 1 20 LYS HA 1 20 LYS HG2 . . 4.200 2.817 2.230 3.674 . 0 0 "[ . 1 . 2]" 2
234 1 22 PHE HB2 1 28 LEU HA . . 4.750 3.692 3.306 4.005 . 0 0 "[ . 1 . 2]" 2
235 1 28 LEU HA 1 32 ARG H . . 4.690 4.073 3.770 4.351 . 0 0 "[ . 1 . 2]" 2
236 1 28 LEU HA 1 31 HIS H . . 4.190 3.524 3.159 3.824 . 0 0 "[ . 1 . 2]" 2
237 1 22 PHE QD 1 28 LEU HA . . 4.040 2.799 2.393 3.387 . 0 0 "[ . 1 . 2]" 2
238 1 28 LEU HA 1 29 ASN HA . . 5.020 4.831 4.781 4.887 . 0 0 "[ . 1 . 2]" 2
239 1 28 LEU HA 1 28 LEU HG . . 4.050 3.129 2.899 3.336 . 0 0 "[ . 1 . 2]" 2
240 1 28 LEU HA 1 28 LEU MD1 . . 3.200 2.440 2.122 2.672 . 0 0 "[ . 1 . 2]" 2
241 1 27 HIS HA 1 30 GLU QB . . 3.540 2.817 2.443 3.152 . 0 0 "[ . 1 . 2]" 2
242 1 20 LYS HB2 1 21 ALA H . . 4.480 4.010 3.535 4.475 . 0 0 "[ . 1 . 2]" 2
243 1 20 LYS HB2 1 22 PHE QE . . 4.540 3.602 2.562 4.383 . 0 0 "[ . 1 . 2]" 2
244 1 20 LYS HB3 1 21 ALA H . . 4.480 3.045 2.044 4.059 . 0 0 "[ . 1 . 2]" 2
245 1 29 ASN HA 1 32 ARG QG . . 3.960 3.296 2.228 3.960 0.000 15 0 "[ . 1 . 2]" 2
246 1 29 ASN HA 1 32 ARG H . . 4.320 3.629 3.296 4.198 . 0 0 "[ . 1 . 2]" 2
247 1 29 ASN HA 1 32 ARG HD2 . . 4.450 3.184 2.000 4.451 0.001 4 0 "[ . 1 . 2]" 2
248 1 29 ASN HA 1 32 ARG HD3 . . 4.450 3.203 2.036 4.445 . 0 0 "[ . 1 . 2]" 2
249 1 28 LEU HG 1 29 ASN HA . . 4.290 3.283 3.069 3.624 . 0 0 "[ . 1 . 2]" 2
250 1 28 LEU MD2 1 29 ASN HA . . 4.770 4.135 3.723 4.612 . 0 0 "[ . 1 . 2]" 2
251 1 28 LEU MD1 1 29 ASN HA . . 5.330 4.578 4.045 5.055 . 0 0 "[ . 1 . 2]" 2
252 1 22 PHE QD 1 27 HIS HB3 . . 4.030 2.562 2.000 3.497 . 0 0 "[ . 1 . 2]" 2
253 1 22 PHE QD 1 27 HIS HB2 . . 4.030 3.478 3.195 4.027 . 0 0 "[ . 1 . 2]" 2
254 1 39 ARG HB3 1 40 PRO HD2 . . 4.970 2.793 2.085 4.085 . 0 0 "[ . 1 . 2]" 2
255 1 11 LYS HA 1 11 LYS HG2 . . 4.000 2.961 2.287 3.626 . 0 0 "[ . 1 . 2]" 2
256 1 11 LYS HA 1 11 LYS HG3 . . 4.000 2.989 2.227 3.880 . 0 0 "[ . 1 . 2]" 2
257 1 33 ARG H 1 33 ARG HB3 . . 3.840 3.582 3.556 3.593 . 0 0 "[ . 1 . 2]" 2
258 1 33 ARG HB3 1 33 ARG QD . . 3.870 2.764 2.090 3.396 . 0 0 "[ . 1 . 2]" 2
259 1 33 ARG HB2 1 33 ARG QD . . 3.870 2.580 2.270 3.520 . 0 0 "[ . 1 . 2]" 2
260 1 13 TYR QE 1 25 HIS HB2 . . 4.580 2.782 1.999 3.813 . 0 0 "[ . 1 . 2]" 2
261 1 10 GLU H 1 10 GLU HB2 . . 4.170 2.939 2.224 3.925 . 0 0 "[ . 1 . 2]" 2
262 1 15 CYS HB3 1 20 LYS HB2 . . 4.490 2.985 2.096 3.893 . 0 0 "[ . 1 . 2]" 2
263 1 15 CYS HB3 1 21 ALA HA . . 5.490 4.899 4.542 5.385 . 0 0 "[ . 1 . 2]" 2
264 1 15 CYS HB2 1 22 PHE QD . . 4.890 4.235 3.978 4.792 . 0 0 "[ . 1 . 2]" 2
265 1 32 ARG HB3 1 33 ARG H . . 4.700 3.865 3.583 4.079 . 0 0 "[ . 1 . 2]" 2
266 1 15 CYS HB3 1 17 GLU H . . 4.860 4.195 3.413 4.791 . 0 0 "[ . 1 . 2]" 2
267 1 15 CYS HB3 1 31 HIS HD2 . . 4.280 4.086 3.580 4.282 0.002 7 0 "[ . 1 . 2]" 2
268 1 15 CYS HB3 1 22 PHE QE . . 4.390 3.705 2.970 4.296 . 0 0 "[ . 1 . 2]" 2
269 1 14 LYS HA 1 15 CYS HB3 . . 4.690 4.563 4.407 4.679 . 0 0 "[ . 1 . 2]" 2
270 1 15 CYS HB3 1 20 LYS HB3 . . 4.490 3.460 2.174 4.372 . 0 0 "[ . 1 . 2]" 2
271 1 15 CYS HB3 1 28 LEU MD1 . . 3.890 3.628 3.199 3.892 0.002 18 0 "[ . 1 . 2]" 2
272 1 14 LYS HA 1 15 CYS HB2 . . 4.910 4.613 4.479 4.780 . 0 0 "[ . 1 . 2]" 2
273 1 15 CYS HB2 1 28 LEU MD1 . . 3.500 2.317 1.957 2.719 . 0 0 "[ . 1 . 2]" 2
274 1 11 LYS HA 1 11 LYS QD . . 4.710 3.337 2.076 4.262 . 0 0 "[ . 1 . 2]" 2
275 1 20 LYS HD3 1 22 PHE HZ . . 4.730 3.101 2.021 4.610 . 0 0 "[ . 1 . 2]" 2
276 1 20 LYS HD2 1 22 PHE HZ . . 4.730 3.668 2.599 4.730 0.000 4 0 "[ . 1 . 2]" 2
277 1 28 LEU HG 1 32 ARG QG . . 4.320 2.893 2.326 3.683 . 0 0 "[ . 1 . 2]" 2
278 1 17 GLU QB 1 35 HIS HB3 . . 5.480 3.565 2.816 4.070 . 0 0 "[ . 1 . 2]" 2
279 1 17 GLU QB 1 35 HIS HB2 . . 5.480 4.145 3.456 4.590 . 0 0 "[ . 1 . 2]" 2
280 1 30 GLU QB 1 31 HIS HB2 . . 4.890 4.503 4.226 4.867 . 0 0 "[ . 1 . 2]" 2
281 1 30 GLU QB 1 31 HIS HB3 . . 4.890 4.579 4.240 4.892 0.002 15 0 "[ . 1 . 2]" 2
282 1 12 PRO HD2 1 13 TYR H . . 4.310 2.760 2.648 2.960 . 0 0 "[ . 1 . 2]" 2
283 1 11 LYS HA 1 12 PRO HD2 . . 3.330 2.221 2.000 2.410 . 0 0 "[ . 1 . 2]" 2
284 1 11 LYS HA 1 12 PRO HD3 . . 3.330 2.503 2.255 3.199 . 0 0 "[ . 1 . 2]" 2
285 1 39 ARG HA 1 40 PRO HD2 . . 3.240 2.263 2.010 2.378 . 0 0 "[ . 1 . 2]" 2
286 1 39 ARG HB2 1 40 PRO HD2 . . 4.970 3.426 2.179 4.693 . 0 0 "[ . 1 . 2]" 2
287 1 39 ARG HA 1 40 PRO HD3 . . 3.240 2.291 2.253 2.802 . 0 0 "[ . 1 . 2]" 2
288 1 39 ARG HB3 1 40 PRO HD3 . . 4.970 4.021 3.523 4.971 0.001 13 0 "[ . 1 . 2]" 2
289 1 39 ARG HB2 1 40 PRO HD3 . . 4.970 4.500 3.590 5.019 0.049 13 0 "[ . 1 . 2]" 2
290 1 23 HIS HD2 1 24 ARG QG . . 4.840 3.623 2.048 4.837 . 0 0 "[ . 1 . 2]" 2
291 1 23 HIS QB 1 24 ARG QG . . 3.990 3.406 2.531 3.994 0.004 14 0 "[ . 1 . 2]" 2
292 1 22 PHE QD 1 28 LEU MD2 . . 5.040 3.954 3.580 4.434 . 0 0 "[ . 1 . 2]" 2
293 1 13 TYR HA 1 28 LEU MD2 . . 4.480 3.042 1.933 4.011 . 0 0 "[ . 1 . 2]" 2
294 1 13 TYR HB3 1 28 LEU MD2 . . 3.880 2.019 1.847 2.228 . 0 0 "[ . 1 . 2]" 2
295 1 28 LEU HB2 1 28 LEU MD2 . . 3.510 2.549 2.415 2.701 . 0 0 "[ . 1 . 2]" 2
296 1 20 LYS H 1 20 LYS HG3 . . 5.100 3.883 2.987 4.627 . 0 0 "[ . 1 . 2]" 2
297 1 20 LYS HG3 1 31 HIS HE1 . . 5.500 4.578 2.209 5.500 . 0 0 "[ . 1 . 2]" 2
298 1 20 LYS HA 1 20 LYS HG3 . . 4.200 2.701 2.205 3.673 . 0 0 "[ . 1 . 2]" 2
299 1 20 LYS HG3 1 21 ALA H . . 4.760 3.801 1.899 4.749 . 0 0 "[ . 1 . 2]" 2
300 1 20 LYS H 1 20 LYS HG2 . . 5.100 4.337 3.001 4.957 . 0 0 "[ . 1 . 2]" 2
301 1 20 LYS HG2 1 31 HIS HE1 . . 5.500 4.853 3.411 5.484 . 0 0 "[ . 1 . 2]" 2
302 1 18 CYS HB2 1 35 HIS HE1 . . 3.890 3.736 3.429 3.890 0.000 18 0 "[ . 1 . 2]" 2
303 1 11 LYS HA 1 11 LYS QG . . 3.470 2.497 2.204 3.287 . 0 0 "[ . 1 . 2]" 2
304 1 11 LYS QB 1 12 PRO QD . . 4.380 2.834 1.977 3.828 . 0 0 "[ . 1 . 2]" 2
305 1 12 PRO QB 1 13 TYR H . . 3.740 3.301 2.810 3.679 . 0 0 "[ . 1 . 2]" 2
306 1 12 PRO QB 1 13 TYR QD . . 4.460 3.750 2.858 4.231 . 0 0 "[ . 1 . 2]" 2
307 1 12 PRO QB 1 13 TYR QE . . 4.560 3.830 3.236 4.354 . 0 0 "[ . 1 . 2]" 2
308 1 12 PRO QG 1 13 TYR H . . 4.040 2.553 1.900 3.180 . 0 0 "[ . 1 . 2]" 2
309 1 12 PRO QG 1 13 TYR QD . . 3.990 2.505 1.990 3.379 . 0 0 "[ . 1 . 2]" 2
310 1 12 PRO QG 1 13 TYR QE . . 3.860 2.707 2.278 3.322 . 0 0 "[ . 1 . 2]" 2
311 1 12 PRO QD 1 13 TYR H . . 3.520 2.705 2.603 2.887 . 0 0 "[ . 1 . 2]" 2
312 1 12 PRO QD 1 13 TYR QD . . 3.750 3.255 2.392 3.737 . 0 0 "[ . 1 . 2]" 2
313 1 12 PRO QD 1 13 TYR QE . . 4.580 3.959 2.352 4.582 0.002 4 0 "[ . 1 . 2]" 2
314 1 13 TYR H 1 13 TYR QB . . 3.120 2.606 2.307 2.794 . 0 0 "[ . 1 . 2]" 2
315 1 13 TYR QB 1 14 LYS H . . 3.890 3.477 2.793 3.905 0.015 5 0 "[ . 1 . 2]" 2
316 1 13 TYR QB 1 22 PHE H . . 4.530 2.995 2.491 3.798 . 0 0 "[ . 1 . 2]" 2
317 1 13 TYR QB 1 22 PHE HB2 . . 4.170 3.147 2.481 3.899 . 0 0 "[ . 1 . 2]" 2
318 1 13 TYR QB 1 28 LEU H . . 5.230 4.445 3.879 5.228 . 0 0 "[ . 1 . 2]" 2
319 1 13 TYR QB 1 28 LEU HB2 . . 4.000 2.752 1.995 3.508 . 0 0 "[ . 1 . 2]" 2
320 1 13 TYR QB 1 28 LEU HB3 . . 3.760 3.241 2.701 3.728 . 0 0 "[ . 1 . 2]" 2
321 1 13 TYR QB 1 28 LEU MD1 . . 4.330 3.130 2.676 3.609 . 0 0 "[ . 1 . 2]" 2
322 1 13 TYR QB 1 28 LEU MD2 . . 3.180 2.002 1.825 2.211 . 0 0 "[ . 1 . 2]" 2
323 1 13 TYR QE 1 25 HIS QB . . 3.950 2.630 1.987 3.530 . 0 0 "[ . 1 . 2]" 2
324 1 14 LYS QG 1 19 GLY QA . . 4.150 3.641 3.163 4.128 . 0 0 "[ . 1 . 2]" 2
325 1 14 LYS QD 1 19 GLY QA . . 4.530 3.818 2.142 4.534 0.004 9 0 "[ . 1 . 2]" 2
326 1 14 LYS QE 1 19 GLY QA . . 3.880 2.755 1.902 3.720 . 0 0 "[ . 1 . 2]" 2
327 1 15 CYS HB2 1 20 LYS QB . . 4.810 3.320 2.702 3.819 . 0 0 "[ . 1 . 2]" 2
328 1 16 SER HA 1 16 SER QB . . 2.640 2.388 2.188 2.468 . 0 0 "[ . 1 . 2]" 2
329 1 17 GLU H 1 17 GLU QG . . 3.520 2.824 2.000 3.520 . 0 0 "[ . 1 . 2]" 2
330 1 17 GLU HA 1 17 GLU QG . . 3.530 2.576 2.291 2.938 . 0 0 "[ . 1 . 2]" 2
331 1 17 GLU QB 1 35 HIS QB . . 4.660 3.368 2.698 3.810 . 0 0 "[ . 1 . 2]" 2
332 1 17 GLU QG 1 35 HIS QB . . 4.150 2.999 2.313 3.933 . 0 0 "[ . 1 . 2]" 2
333 1 17 GLU QG 1 35 HIS HD2 . . 5.030 3.449 2.630 4.704 . 0 0 "[ . 1 . 2]" 2
334 1 18 CYS H 1 18 CYS QB . . 3.500 2.913 2.728 3.055 . 0 0 "[ . 1 . 2]" 2
335 1 18 CYS H 1 19 GLY QA . . 4.550 3.933 3.754 4.107 . 0 0 "[ . 1 . 2]" 2
336 1 18 CYS HA 1 19 GLY QA . . 4.740 4.240 4.228 4.253 . 0 0 "[ . 1 . 2]" 2
337 1 18 CYS QB 1 19 GLY H . . 4.120 3.361 3.241 3.449 . 0 0 "[ . 1 . 2]" 2
338 1 18 CYS QB 1 35 HIS HE1 . . 3.210 2.098 1.992 2.633 . 0 0 "[ . 1 . 2]" 2
339 1 19 GLY H 1 20 LYS QB . . 5.340 3.754 3.556 3.976 . 0 0 "[ . 1 . 2]" 2
340 1 20 LYS H 1 20 LYS QB . . 2.980 2.381 2.157 2.583 . 0 0 "[ . 1 . 2]" 2
341 1 20 LYS HA 1 20 LYS QG . . 3.560 2.317 2.162 2.521 . 0 0 "[ . 1 . 2]" 2
342 1 20 LYS HA 1 20 LYS QD . . 4.690 3.588 2.225 4.147 . 0 0 "[ . 1 . 2]" 2
343 1 20 LYS QB 1 21 ALA H . . 3.770 2.925 2.031 3.770 0.000 4 0 "[ . 1 . 2]" 2
344 1 20 LYS QB 1 22 PHE QE . . 3.870 2.682 2.192 3.052 . 0 0 "[ . 1 . 2]" 2
345 1 20 LYS QB 1 22 PHE HZ . . 4.040 3.064 2.549 3.690 . 0 0 "[ . 1 . 2]" 2
346 1 20 LYS QG 1 21 ALA H . . 4.010 3.111 1.890 4.010 . 0 0 "[ . 1 . 2]" 2
347 1 20 LYS QG 1 22 PHE HZ . . 4.730 3.595 1.962 4.719 . 0 0 "[ . 1 . 2]" 2
348 1 20 LYS QD 1 22 PHE QE . . 5.070 3.512 2.976 4.269 . 0 0 "[ . 1 . 2]" 2
349 1 20 LYS QD 1 22 PHE HZ . . 4.100 2.768 2.010 4.039 . 0 0 "[ . 1 . 2]" 2
350 1 20 LYS QD 1 31 HIS HE1 . . 3.720 2.793 2.130 3.701 . 0 0 "[ . 1 . 2]" 2
351 1 22 PHE HB2 1 27 HIS QB . . 3.850 3.192 2.660 3.796 . 0 0 "[ . 1 . 2]" 2
352 1 22 PHE HB3 1 27 HIS QB . . 3.400 2.336 2.032 3.218 . 0 0 "[ . 1 . 2]" 2
353 1 22 PHE QD 1 27 HIS QB . . 3.490 2.484 1.981 3.295 . 0 0 "[ . 1 . 2]" 2
354 1 22 PHE QE 1 31 HIS QB . . 4.210 2.872 2.630 3.400 . 0 0 "[ . 1 . 2]" 2
355 1 22 PHE HZ 1 31 HIS QB . . 3.650 2.604 2.035 3.345 . 0 0 "[ . 1 . 2]" 2
356 1 23 HIS QB 1 24 ARG QB . . 5.220 4.182 3.522 4.815 . 0 0 "[ . 1 . 2]" 2
357 1 24 ARG H 1 24 ARG QB . . 3.460 2.442 2.254 2.989 . 0 0 "[ . 1 . 2]" 2
358 1 24 ARG QB 1 27 HIS H . . 3.470 2.868 2.333 3.085 . 0 0 "[ . 1 . 2]" 2
359 1 24 ARG QB 1 27 HIS QB . . 5.180 3.189 2.832 3.530 . 0 0 "[ . 1 . 2]" 2
360 1 26 THR HA 1 29 ASN QD . . 4.690 4.120 3.561 4.524 . 0 0 "[ . 1 . 2]" 2
361 1 27 HIS H 1 27 HIS QB . . 3.370 2.286 2.172 2.440 . 0 0 "[ . 1 . 2]" 2
362 1 27 HIS QB 1 28 LEU H . . 3.960 2.437 2.243 2.582 . 0 0 "[ . 1 . 2]" 2
363 1 28 LEU HA 1 31 HIS QB . . 3.830 2.477 2.023 3.007 . 0 0 "[ . 1 . 2]" 2
364 1 28 LEU HG 1 32 ARG QD . . 3.850 2.812 2.116 3.852 0.002 12 0 "[ . 1 . 2]" 2
365 1 28 LEU MD1 1 31 HIS QB . . 3.970 3.518 3.110 3.922 . 0 0 "[ . 1 . 2]" 2
366 1 28 LEU MD1 1 32 ARG QD . . 4.160 3.346 2.774 4.139 . 0 0 "[ . 1 . 2]" 2
367 1 28 LEU MD2 1 32 ARG QD . . 3.970 3.301 2.789 3.967 . 0 0 "[ . 1 . 2]" 2
368 1 29 ASN HA 1 32 ARG QB . . 3.780 3.041 2.539 3.595 . 0 0 "[ . 1 . 2]" 2
369 1 30 GLU H 1 30 GLU QG . . 3.860 2.987 2.075 3.886 0.026 15 0 "[ . 1 . 2]" 2
370 1 30 GLU HA 1 30 GLU QG . . 3.550 2.432 2.147 2.839 . 0 0 "[ . 1 . 2]" 2
371 1 30 GLU HA 1 33 ARG QG . . 3.810 2.678 2.102 3.759 . 0 0 "[ . 1 . 2]" 2
372 1 30 GLU QB 1 31 HIS QB . . 4.270 4.043 3.785 4.300 0.030 15 0 "[ . 1 . 2]" 2
373 1 30 GLU QB 1 33 ARG QB . . 4.910 4.733 4.245 4.937 0.027 15 0 "[ . 1 . 2]" 2
374 1 31 HIS H 1 31 HIS QB . . 2.810 2.176 2.143 2.225 . 0 0 "[ . 1 . 2]" 2
375 1 31 HIS QB 1 32 ARG H . . 3.310 2.558 2.366 2.723 . 0 0 "[ . 1 . 2]" 2
376 1 31 HIS HD2 1 32 ARG QB . . 4.620 4.289 3.906 4.621 0.001 3 0 "[ . 1 . 2]" 2
377 1 31 HIS HD2 1 32 ARG QD . . 4.960 4.655 4.396 4.949 . 0 0 "[ . 1 . 2]" 2
378 1 32 ARG H 1 32 ARG QB . . 3.220 2.460 2.311 2.625 . 0 0 "[ . 1 . 2]" 2
379 1 32 ARG HA 1 35 HIS QB . . 4.410 3.048 2.218 3.637 . 0 0 "[ . 1 . 2]" 2
380 1 32 ARG QB 1 32 ARG QD . . 3.200 2.185 2.044 2.361 . 0 0 "[ . 1 . 2]" 2
381 1 32 ARG QB 1 33 ARG H . . 3.920 2.941 2.744 3.116 . 0 0 "[ . 1 . 2]" 2
382 1 33 ARG H 1 33 ARG QB . . 3.050 2.389 2.283 2.480 . 0 0 "[ . 1 . 2]" 2
383 1 33 ARG H 1 33 ARG QG . . 3.220 2.509 2.102 3.259 0.039 17 0 "[ . 1 . 2]" 2
384 1 33 ARG HA 1 33 ARG QG . . 3.210 2.406 2.169 2.773 . 0 0 "[ . 1 . 2]" 2
385 1 33 ARG QB 1 33 ARG QD . . 3.380 2.281 2.025 2.813 . 0 0 "[ . 1 . 2]" 2
386 1 33 ARG QB 1 34 ILE H . . 3.300 2.529 2.341 2.775 . 0 0 "[ . 1 . 2]" 2
387 1 34 ILE H 1 34 ILE QG . . 3.530 2.393 2.266 2.533 . 0 0 "[ . 1 . 2]" 2
388 1 34 ILE HA 1 34 ILE QG . . 3.710 3.312 3.275 3.408 . 0 0 "[ . 1 . 2]" 2
389 1 34 ILE QG 1 35 HIS H . . 3.840 2.280 2.059 2.440 . 0 0 "[ . 1 . 2]" 2
390 1 34 ILE QG 1 35 HIS HD2 . . 5.190 3.399 2.146 3.802 . 0 0 "[ . 1 . 2]" 2
391 1 35 HIS H 1 35 HIS QB . . 3.160 2.372 2.162 2.545 . 0 0 "[ . 1 . 2]" 2
392 1 35 HIS QB 1 35 HIS HD2 . . 3.420 2.642 2.624 2.809 . 0 0 "[ . 1 . 2]" 2
393 1 35 HIS QB 1 36 THR MG . . 4.580 3.506 2.805 4.264 . 0 0 "[ . 1 . 2]" 2
394 1 38 TYR QE 1 40 PRO QB . . 4.670 4.239 2.161 4.671 0.001 16 0 "[ . 1 . 2]" 2
395 1 39 ARG QB 1 40 PRO QD . . 3.610 2.385 2.057 3.629 0.019 13 0 "[ . 1 . 2]" 2
396 1 40 PRO QB 1 41 SER QB . . 5.060 4.417 3.254 5.026 . 0 0 "[ . 1 . 2]" 2
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