NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508370 |
2eov   |
10153 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eov
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 13
_Distance_constraint_stats_list.Viol_total 0.141
_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 0.0005
_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 0.002 0.002 14 0 "[ . 1 . 2]"
1 18 CYS 0.003 0.002 9 0 "[ . 1 . 2]"
1 31 HIS 0.003 0.002 9 0 "[ . 1 . 2]"
1 35 HIS 0.003 0.002 14 0 "[ . 1 . 2]"
2 1 ZN 0.002 0.001 13 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 2.331 2.236 2.390 0.000 17 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.374 3.250 3.506 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.260 2.190 2.364 0.000 17 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.427 3.254 3.510 . 0 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.046 1.903 2.100 0.000 18 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.991 1.899 2.090 0.001 13 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.755 3.560 3.959 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.618 3.330 3.720 0.000 6 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.652 3.430 3.722 0.002 14 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.385 3.318 3.507 0.002 9 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.594 3.331 3.721 0.001 18 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.062 2.999 3.339 0.001 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 405
_Distance_constraint_stats_list.Viol_count 127
_Distance_constraint_stats_list.Viol_total 22.929
_Distance_constraint_stats_list.Viol_max 0.077
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0090
_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 11 LYS 0.095 0.019 12 0 "[ . 1 . 2]"
1 12 PRO 0.049 0.019 12 0 "[ . 1 . 2]"
1 13 TYR 0.104 0.022 16 0 "[ . 1 . 2]"
1 14 LYS 0.007 0.005 11 0 "[ . 1 . 2]"
1 15 CYS 0.017 0.006 20 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.001 0.001 20 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.013 0.005 11 0 "[ . 1 . 2]"
1 20 LYS 0.013 0.006 20 0 "[ . 1 . 2]"
1 21 SER 0.014 0.009 18 0 "[ . 1 . 2]"
1 22 PHE 0.096 0.011 20 0 "[ . 1 . 2]"
1 23 THR 0.163 0.042 20 0 "[ . 1 . 2]"
1 24 TRP 0.309 0.042 20 0 "[ . 1 . 2]"
1 25 LYS 0.073 0.022 16 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 17 0 "[ . 1 . 2]"
1 27 ARG 0.345 0.059 18 0 "[ . 1 . 2]"
1 28 LEU 0.058 0.009 18 0 "[ . 1 . 2]"
1 29 ARG 0.156 0.077 17 0 "[ . 1 . 2]"
1 30 ILE 0.141 0.044 20 0 "[ . 1 . 2]"
1 31 HIS 0.116 0.043 18 0 "[ . 1 . 2]"
1 32 GLN 0.096 0.043 18 0 "[ . 1 . 2]"
1 33 LYS 0.047 0.020 18 0 "[ . 1 . 2]"
1 34 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.004 0.004 18 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 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 15 CYS H 1 20 LYS H . . 4.440 3.226 2.660 3.786 . 0 0 "[ . 1 . 2]" 2
2 1 19 GLY H 1 20 LYS H . . 3.690 2.042 1.796 2.336 . 0 0 "[ . 1 . 2]" 2
3 1 18 CYS H 1 20 LYS H . . 4.110 3.865 3.509 4.069 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS HB3 1 20 LYS H . . 3.400 2.023 1.900 2.479 . 0 0 "[ . 1 . 2]" 2
5 1 15 CYS HB2 1 20 LYS H . . 3.890 3.584 3.368 3.847 . 0 0 "[ . 1 . 2]" 2
6 1 20 LYS H 1 20 LYS HB2 . . 3.660 2.438 2.231 3.142 . 0 0 "[ . 1 . 2]" 2
7 1 20 LYS H 1 20 LYS HB3 . . 3.660 3.249 2.567 3.660 0.000 20 0 "[ . 1 . 2]" 2
8 1 20 LYS H 1 20 LYS HG3 . . 4.800 3.949 3.250 4.712 . 0 0 "[ . 1 . 2]" 2
9 1 15 CYS HB2 1 17 ASP H . . 4.810 4.539 4.237 4.808 . 0 0 "[ . 1 . 2]" 2
10 1 17 ASP H 1 17 ASP HB3 . . 3.810 3.346 2.539 3.811 0.001 20 0 "[ . 1 . 2]" 2
11 1 11 LYS H 1 11 LYS HG2 . . 5.310 3.345 1.914 4.802 . 0 0 "[ . 1 . 2]" 2
12 1 11 LYS H 1 11 LYS HG3 . . 5.310 3.857 3.146 4.432 . 0 0 "[ . 1 . 2]" 2
13 1 16 SER HB2 1 17 ASP H . . 5.040 4.168 3.072 4.626 . 0 0 "[ . 1 . 2]" 2
14 1 16 SER HB3 1 17 ASP H . . 5.040 3.783 2.825 4.639 . 0 0 "[ . 1 . 2]" 2
15 1 11 LYS H 1 21 SER QB . . 4.920 3.986 3.008 4.926 0.006 11 0 "[ . 1 . 2]" 2
16 1 15 CYS HB3 1 17 ASP H . . 4.600 3.936 3.246 4.539 . 0 0 "[ . 1 . 2]" 2
17 1 36 THR H 1 36 THR MG . . 4.640 2.522 2.019 3.134 . 0 0 "[ . 1 . 2]" 2
18 1 17 ASP H 1 19 GLY H . . 4.280 3.749 3.113 4.264 . 0 0 "[ . 1 . 2]" 2
19 1 15 CYS HB3 1 19 GLY H . . 3.710 2.691 2.356 2.919 . 0 0 "[ . 1 . 2]" 2
20 1 14 LYS QG 1 19 GLY H . . 4.800 4.665 4.409 4.805 0.005 11 0 "[ . 1 . 2]" 2
21 1 15 CYS HB2 1 19 GLY H . . 4.430 4.348 4.101 4.433 0.003 18 0 "[ . 1 . 2]" 2
22 1 28 LEU H 1 29 ARG H . . 3.260 2.886 2.622 3.008 . 0 0 "[ . 1 . 2]" 2
23 1 22 PHE QD 1 28 LEU H . . 4.500 3.905 3.516 4.300 . 0 0 "[ . 1 . 2]" 2
24 1 28 LEU H 1 30 ILE H . . 4.960 4.460 4.033 4.880 . 0 0 "[ . 1 . 2]" 2
25 1 27 ARG H 1 28 LEU H . . 3.260 2.846 2.418 3.114 . 0 0 "[ . 1 . 2]" 2
26 1 27 ARG HB2 1 28 LEU H . . 3.840 2.464 2.202 2.876 . 0 0 "[ . 1 . 2]" 2
27 1 28 LEU H 1 28 LEU HB3 . . 3.150 2.438 2.251 2.546 . 0 0 "[ . 1 . 2]" 2
28 1 28 LEU H 1 29 ARG QB . . 5.500 4.722 4.499 4.921 . 0 0 "[ . 1 . 2]" 2
29 1 28 LEU H 1 28 LEU HB2 . . 3.330 2.585 2.476 2.819 . 0 0 "[ . 1 . 2]" 2
30 1 28 LEU H 1 28 LEU MD1 . . 4.560 4.119 4.024 4.284 . 0 0 "[ . 1 . 2]" 2
31 1 28 LEU H 1 28 LEU MD2 . . 4.910 4.190 4.070 4.244 . 0 0 "[ . 1 . 2]" 2
32 1 22 PHE HB3 1 28 LEU H . . 4.340 3.604 2.921 4.070 . 0 0 "[ . 1 . 2]" 2
33 1 22 PHE HB2 1 28 LEU H . . 4.460 3.974 3.371 4.415 . 0 0 "[ . 1 . 2]" 2
34 1 28 LEU H 1 28 LEU HG . . 4.670 4.433 4.266 4.507 . 0 0 "[ . 1 . 2]" 2
35 1 36 THR HB 1 37 GLY H . . 5.500 3.740 2.382 4.425 . 0 0 "[ . 1 . 2]" 2
36 1 27 ARG H 1 30 ILE H . . 5.500 5.144 4.832 5.468 . 0 0 "[ . 1 . 2]" 2
37 1 24 TRP HA 1 27 ARG H . . 4.940 4.778 4.409 4.953 0.013 13 0 "[ . 1 . 2]" 2
38 1 24 TRP HB2 1 27 ARG H . . 3.550 3.096 2.247 3.431 . 0 0 "[ . 1 . 2]" 2
39 1 27 ARG H 1 29 ARG H . . 4.550 4.457 4.312 4.561 0.011 18 0 "[ . 1 . 2]" 2
40 1 24 TRP HB3 1 27 ARG H . . 3.810 3.008 2.461 3.660 . 0 0 "[ . 1 . 2]" 2
41 1 27 ARG H 1 27 ARG QD . . 4.480 3.387 1.786 4.251 . 0 0 "[ . 1 . 2]" 2
42 1 27 ARG H 1 27 ARG HB2 . . 3.420 2.577 2.350 2.721 . 0 0 "[ . 1 . 2]" 2
43 1 27 ARG H 1 27 ARG HG2 . . 3.840 2.271 1.894 3.779 . 0 0 "[ . 1 . 2]" 2
44 1 27 ARG H 1 27 ARG HG3 . . 3.840 3.331 2.394 3.714 . 0 0 "[ . 1 . 2]" 2
45 1 27 ARG H 1 30 ILE MD . . 4.930 4.190 3.281 4.929 . 0 0 "[ . 1 . 2]" 2
46 1 31 HIS H 1 32 GLN H . . 3.560 2.695 2.352 2.973 . 0 0 "[ . 1 . 2]" 2
47 1 22 PHE QE 1 31 HIS H . . 5.010 4.444 3.678 5.011 0.001 15 0 "[ . 1 . 2]" 2
48 1 27 ARG HA 1 31 HIS H . . 5.160 4.602 4.182 5.045 . 0 0 "[ . 1 . 2]" 2
49 1 29 ARG HA 1 31 HIS H . . 5.500 4.333 3.833 4.835 . 0 0 "[ . 1 . 2]" 2
50 1 31 HIS H 1 31 HIS HB3 . . 3.200 2.427 2.224 2.667 . 0 0 "[ . 1 . 2]" 2
51 1 31 HIS H 1 31 HIS HB2 . . 3.200 2.688 2.412 3.172 . 0 0 "[ . 1 . 2]" 2
52 1 31 HIS H 1 32 GLN QG . . 5.090 4.457 3.799 5.133 0.043 18 0 "[ . 1 . 2]" 2
53 1 30 ILE HB 1 31 HIS H . . 3.410 2.677 2.367 3.138 . 0 0 "[ . 1 . 2]" 2
54 1 30 ILE MG 1 31 HIS H . . 3.960 3.543 3.293 3.867 . 0 0 "[ . 1 . 2]" 2
55 1 23 THR MG 1 24 TRP HE1 . . 4.700 3.478 2.737 4.188 . 0 0 "[ . 1 . 2]" 2
56 1 33 LYS HA 1 35 HIS H . . 4.720 4.142 3.356 4.724 0.004 18 0 "[ . 1 . 2]" 2
57 1 35 HIS H 1 36 THR MG . . 5.090 4.186 3.120 4.847 . 0 0 "[ . 1 . 2]" 2
58 1 35 HIS H 1 36 THR H . . 4.240 3.279 2.778 4.164 . 0 0 "[ . 1 . 2]" 2
59 1 35 HIS H 1 35 HIS HD2 . . 4.580 3.537 2.846 4.440 . 0 0 "[ . 1 . 2]" 2
60 1 32 GLN HA 1 35 HIS H . . 4.470 3.753 3.105 4.446 . 0 0 "[ . 1 . 2]" 2
61 1 34 CYS HB2 1 35 HIS H . . 4.750 3.618 2.514 4.548 . 0 0 "[ . 1 . 2]" 2
62 1 34 CYS HB3 1 35 HIS H . . 4.750 3.065 2.249 4.484 . 0 0 "[ . 1 . 2]" 2
63 1 13 TYR QE 1 25 LYS H . . 4.910 3.312 2.369 4.632 . 0 0 "[ . 1 . 2]" 2
64 1 33 LYS H 1 34 CYS H . . 3.520 2.750 2.494 2.915 . 0 0 "[ . 1 . 2]" 2
65 1 31 HIS HA 1 33 LYS H . . 4.800 4.524 4.020 4.791 . 0 0 "[ . 1 . 2]" 2
66 1 30 ILE H 1 31 HIS HA . . 5.460 5.328 5.130 5.466 0.006 19 0 "[ . 1 . 2]" 2
67 1 30 ILE HA 1 33 LYS H . . 4.280 3.805 3.204 4.279 . 0 0 "[ . 1 . 2]" 2
68 1 32 GLN HB2 1 33 LYS H . . 4.430 2.576 2.181 4.040 . 0 0 "[ . 1 . 2]" 2
69 1 32 GLN HB3 1 33 LYS H . . 4.430 3.366 2.844 3.802 . 0 0 "[ . 1 . 2]" 2
70 1 33 LYS H 1 33 LYS QB . . 3.110 2.405 2.236 2.586 . 0 0 "[ . 1 . 2]" 2
71 1 33 LYS H 1 33 LYS HG2 . . 4.000 3.016 2.097 4.014 0.014 18 0 "[ . 1 . 2]" 2
72 1 33 LYS H 1 33 LYS HG3 . . 4.000 2.957 2.127 3.995 . 0 0 "[ . 1 . 2]" 2
73 1 30 ILE H 1 32 GLN H . . 4.820 4.367 3.875 4.733 . 0 0 "[ . 1 . 2]" 2
74 1 29 ARG QD 1 30 ILE H . . 5.330 4.735 4.049 5.221 . 0 0 "[ . 1 . 2]" 2
75 1 30 ILE H 1 30 ILE HB . . 3.100 2.608 2.490 2.823 . 0 0 "[ . 1 . 2]" 2
76 1 30 ILE H 1 30 ILE HG13 . . 3.660 2.310 1.909 3.487 . 0 0 "[ . 1 . 2]" 2
77 1 30 ILE H 1 30 ILE HG12 . . 3.660 3.384 1.900 3.704 0.044 20 0 "[ . 1 . 2]" 2
78 1 30 ILE H 1 30 ILE MG . . 3.850 3.763 3.732 3.778 . 0 0 "[ . 1 . 2]" 2
79 1 15 CYS H 1 22 PHE H . . 4.820 4.588 4.225 4.816 . 0 0 "[ . 1 . 2]" 2
80 1 29 ARG H 1 31 HIS H . . 4.680 4.224 3.970 4.475 . 0 0 "[ . 1 . 2]" 2
81 1 29 ARG H 1 30 ILE H . . 3.550 2.975 2.777 3.190 . 0 0 "[ . 1 . 2]" 2
82 1 25 LYS HA 1 29 ARG H . . 4.910 4.463 4.046 4.769 . 0 0 "[ . 1 . 2]" 2
83 1 29 ARG H 1 29 ARG QD . . 5.120 4.007 3.334 4.552 . 0 0 "[ . 1 . 2]" 2
84 1 28 LEU HB3 1 29 ARG H . . 3.430 2.411 2.317 2.522 . 0 0 "[ . 1 . 2]" 2
85 1 29 ARG H 1 29 ARG QB . . 2.950 2.419 2.200 2.601 . 0 0 "[ . 1 . 2]" 2
86 1 29 ARG H 1 29 ARG HG2 . . 3.780 3.239 2.055 3.751 . 0 0 "[ . 1 . 2]" 2
87 1 29 ARG H 1 29 ARG HG3 . . 3.780 2.496 2.054 3.791 0.011 17 0 "[ . 1 . 2]" 2
88 1 28 LEU HB2 1 29 ARG H . . 3.870 3.821 3.736 3.879 0.009 9 0 "[ . 1 . 2]" 2
89 1 28 LEU MD2 1 29 ARG H . . 4.110 3.858 3.449 4.114 0.004 19 0 "[ . 1 . 2]" 2
90 1 22 PHE H 1 22 PHE QD . . 3.340 2.381 2.242 2.612 . 0 0 "[ . 1 . 2]" 2
91 1 22 PHE H 1 22 PHE QE . . 4.580 4.538 4.421 4.591 0.011 20 0 "[ . 1 . 2]" 2
92 1 21 SER HA 1 22 PHE H . . 2.950 2.206 2.142 2.300 . 0 0 "[ . 1 . 2]" 2
93 1 21 SER QB 1 22 PHE H . . 3.320 3.038 2.700 3.329 0.009 18 0 "[ . 1 . 2]" 2
94 1 22 PHE H 1 22 PHE HB3 . . 3.970 3.860 3.754 3.975 0.005 18 0 "[ . 1 . 2]" 2
95 1 13 TYR HB3 1 22 PHE H . . 4.740 4.311 3.851 4.748 0.008 11 0 "[ . 1 . 2]" 2
96 1 13 TYR HB2 1 22 PHE H . . 4.180 3.129 2.794 3.569 . 0 0 "[ . 1 . 2]" 2
97 1 22 PHE H 1 22 PHE HB2 . . 3.460 2.815 2.616 3.059 . 0 0 "[ . 1 . 2]" 2
98 1 14 LYS QG 1 22 PHE H . . 5.500 4.823 4.038 5.381 . 0 0 "[ . 1 . 2]" 2
99 1 22 PHE H 1 28 LEU MD1 . . 5.310 4.426 3.660 4.845 . 0 0 "[ . 1 . 2]" 2
100 1 22 PHE H 1 28 LEU MD2 . . 5.500 5.233 4.697 5.502 0.002 19 0 "[ . 1 . 2]" 2
101 1 13 TYR H 1 13 TYR QD . . 3.570 3.131 2.344 3.514 . 0 0 "[ . 1 . 2]" 2
102 1 11 LYS HA 1 13 TYR H . . 4.600 3.712 3.087 3.894 . 0 0 "[ . 1 . 2]" 2
103 1 12 PRO QD 1 13 TYR H . . 3.590 2.870 2.675 2.962 . 0 0 "[ . 1 . 2]" 2
104 1 13 TYR H 1 13 TYR HB2 . . 3.330 2.806 2.503 2.928 . 0 0 "[ . 1 . 2]" 2
105 1 13 TYR H 1 22 PHE HB2 . . 5.230 4.986 4.721 5.237 0.007 7 0 "[ . 1 . 2]" 2
106 1 12 PRO HB3 1 13 TYR H . . 4.560 4.459 4.315 4.510 . 0 0 "[ . 1 . 2]" 2
107 1 12 PRO HB2 1 13 TYR H . . 4.180 3.886 3.634 3.976 . 0 0 "[ . 1 . 2]" 2
108 1 13 TYR H 1 22 PHE H . . 4.010 3.892 3.623 4.013 0.003 14 0 "[ . 1 . 2]" 2
109 1 14 LYS H 1 15 CYS H . . 4.500 4.123 3.822 4.364 . 0 0 "[ . 1 . 2]" 2
110 1 11 LYS H 1 13 TYR H . . 4.960 4.718 4.410 4.964 0.004 14 0 "[ . 1 . 2]" 2
111 1 15 CYS H 1 19 GLY H . . 4.690 4.562 4.159 4.691 0.001 6 0 "[ . 1 . 2]" 2
112 1 15 CYS H 1 22 PHE QD . . 4.710 3.060 2.635 3.575 . 0 0 "[ . 1 . 2]" 2
113 1 15 CYS H 1 22 PHE QE . . 4.360 2.536 1.927 3.446 . 0 0 "[ . 1 . 2]" 2
114 1 15 CYS H 1 21 SER HA . . 3.760 3.515 3.131 3.752 . 0 0 "[ . 1 . 2]" 2
115 1 12 PRO HA 1 13 TYR H . . 3.460 3.338 3.290 3.448 . 0 0 "[ . 1 . 2]" 2
116 1 15 CYS H 1 15 CYS HB3 . . 3.160 2.487 2.309 2.749 . 0 0 "[ . 1 . 2]" 2
117 1 13 TYR H 1 13 TYR HB3 . . 4.060 3.846 3.688 3.918 . 0 0 "[ . 1 . 2]" 2
118 1 15 CYS H 1 15 CYS HB2 . . 3.270 2.608 2.324 2.853 . 0 0 "[ . 1 . 2]" 2
119 1 14 LYS HB3 1 15 CYS H . . 4.830 4.158 3.926 4.411 . 0 0 "[ . 1 . 2]" 2
120 1 14 LYS QD 1 15 CYS H . . 5.130 4.637 3.139 5.130 0.000 8 0 "[ . 1 . 2]" 2
121 1 14 LYS QG 1 15 CYS H . . 3.850 2.758 2.149 3.122 . 0 0 "[ . 1 . 2]" 2
122 1 15 CYS H 1 28 LEU MD1 . . 3.940 3.162 2.592 3.640 . 0 0 "[ . 1 . 2]" 2
123 1 24 TRP H 1 27 ARG H . . 5.000 4.714 4.360 5.002 0.002 13 0 "[ . 1 . 2]" 2
124 1 23 THR H 1 24 TRP H . . 4.720 2.370 2.127 2.620 . 0 0 "[ . 1 . 2]" 2
125 1 23 THR HB 1 24 TRP H . . 3.670 2.853 2.361 3.686 0.016 18 0 "[ . 1 . 2]" 2
126 1 22 PHE HB3 1 24 TRP H . . 3.640 3.262 2.455 3.572 . 0 0 "[ . 1 . 2]" 2
127 1 24 TRP H 1 24 TRP HB2 . . 3.500 2.445 2.201 3.067 . 0 0 "[ . 1 . 2]" 2
128 1 22 PHE HB2 1 24 TRP H . . 4.650 4.245 3.329 4.552 . 0 0 "[ . 1 . 2]" 2
129 1 24 TRP H 1 27 ARG HB2 . . 4.340 3.433 2.979 3.761 . 0 0 "[ . 1 . 2]" 2
130 1 24 TRP H 1 27 ARG HB3 . . 5.160 4.734 4.264 5.166 0.006 14 0 "[ . 1 . 2]" 2
131 1 23 THR MG 1 24 TRP H . . 4.500 3.465 1.867 4.155 . 0 0 "[ . 1 . 2]" 2
132 1 31 HIS HD2 1 32 GLN H . . 4.150 3.567 2.196 4.155 0.005 18 0 "[ . 1 . 2]" 2
133 1 29 ARG HA 1 32 GLN H . . 4.040 3.588 3.245 4.019 . 0 0 "[ . 1 . 2]" 2
134 1 29 ARG QB 1 32 GLN H . . 5.450 4.952 4.575 5.318 . 0 0 "[ . 1 . 2]" 2
135 1 32 GLN H 1 33 LYS QB . . 5.500 4.870 4.309 5.392 . 0 0 "[ . 1 . 2]" 2
136 1 28 LEU HG 1 32 GLN H . . 4.730 4.099 3.639 4.451 . 0 0 "[ . 1 . 2]" 2
137 1 32 GLN H 1 33 LYS H . . 3.570 2.879 2.459 3.207 . 0 0 "[ . 1 . 2]" 2
138 1 31 HIS HB3 1 32 GLN H . . 4.240 2.563 2.217 3.067 . 0 0 "[ . 1 . 2]" 2
139 1 31 HIS HB2 1 32 GLN H . . 4.240 3.895 3.674 4.214 . 0 0 "[ . 1 . 2]" 2
140 1 32 GLN H 1 32 GLN QG . . 3.370 2.392 1.982 2.884 . 0 0 "[ . 1 . 2]" 2
141 1 32 GLN H 1 32 GLN HB2 . . 3.740 2.505 2.209 3.539 . 0 0 "[ . 1 . 2]" 2
142 1 32 GLN H 1 32 GLN HB3 . . 3.740 3.519 2.268 3.620 . 0 0 "[ . 1 . 2]" 2
143 1 28 LEU MD1 1 32 GLN H . . 4.340 3.828 3.193 4.227 . 0 0 "[ . 1 . 2]" 2
144 1 21 SER H 1 22 PHE H . . 4.910 4.438 4.209 4.534 . 0 0 "[ . 1 . 2]" 2
145 1 20 LYS HA 1 21 SER H . . 2.770 2.394 2.206 2.569 . 0 0 "[ . 1 . 2]" 2
146 1 21 SER H 1 21 SER QB . . 3.390 2.641 2.329 3.187 . 0 0 "[ . 1 . 2]" 2
147 1 34 CYS H 1 35 HIS H . . 3.480 2.825 2.448 3.050 . 0 0 "[ . 1 . 2]" 2
148 1 30 ILE HA 1 34 CYS H . . 5.140 4.708 4.182 5.139 . 0 0 "[ . 1 . 2]" 2
149 1 34 CYS H 1 34 CYS HB2 . . 3.720 2.595 2.216 3.637 . 0 0 "[ . 1 . 2]" 2
150 1 34 CYS H 1 34 CYS HB3 . . 3.720 2.870 2.249 3.618 . 0 0 "[ . 1 . 2]" 2
151 1 33 LYS QB 1 34 CYS H . . 3.900 3.038 2.361 3.705 . 0 0 "[ . 1 . 2]" 2
152 1 33 LYS QD 1 34 CYS H . . 5.500 4.216 2.499 5.270 . 0 0 "[ . 1 . 2]" 2
153 1 13 TYR H 1 14 LYS H . . 4.630 4.382 4.175 4.496 . 0 0 "[ . 1 . 2]" 2
154 1 13 TYR QD 1 14 LYS H . . 4.340 4.140 3.791 4.340 . 0 0 "[ . 1 . 2]" 2
155 1 13 TYR HB3 1 14 LYS H . . 4.090 2.960 2.414 3.532 . 0 0 "[ . 1 . 2]" 2
156 1 13 TYR HB2 1 14 LYS H . . 4.530 3.858 3.525 4.239 . 0 0 "[ . 1 . 2]" 2
157 1 14 LYS H 1 14 LYS QG . . 4.460 4.175 4.016 4.335 . 0 0 "[ . 1 . 2]" 2
158 1 14 LYS H 1 28 LEU MD2 . . 4.020 3.387 2.784 3.983 . 0 0 "[ . 1 . 2]" 2
159 1 18 CYS H 1 18 CYS HB2 . . 3.840 3.714 3.640 3.824 . 0 0 "[ . 1 . 2]" 2
160 1 17 ASP H 1 18 CYS H . . 3.260 2.500 1.799 2.972 . 0 0 "[ . 1 . 2]" 2
161 1 18 CYS H 1 19 GLY H . . 3.020 2.145 1.971 2.317 . 0 0 "[ . 1 . 2]" 2
162 1 16 SER HA 1 18 CYS H . . 5.500 4.597 4.186 4.814 . 0 0 "[ . 1 . 2]" 2
163 1 15 CYS HB3 1 18 CYS H . . 4.090 3.464 3.018 3.842 . 0 0 "[ . 1 . 2]" 2
164 1 18 CYS H 1 18 CYS HB3 . . 3.840 3.036 2.838 3.214 . 0 0 "[ . 1 . 2]" 2
165 1 17 ASP HB3 1 18 CYS H . . 3.830 3.000 2.130 3.761 . 0 0 "[ . 1 . 2]" 2
166 1 30 ILE H 1 31 HIS H . . 3.320 2.738 2.519 2.925 . 0 0 "[ . 1 . 2]" 2
167 1 17 ASP H 1 17 ASP HB2 . . 3.810 2.585 2.195 3.269 . 0 0 "[ . 1 . 2]" 2
168 1 17 ASP HB2 1 18 CYS H . . 3.830 2.846 2.157 3.781 . 0 0 "[ . 1 . 2]" 2
169 1 29 ARG QB 1 30 ILE H . . 3.350 2.438 2.036 3.373 0.023 17 0 "[ . 1 . 2]" 2
170 1 28 LEU MD1 1 32 GLN HE22 . . 4.750 4.240 3.587 4.751 0.001 11 0 "[ . 1 . 2]" 2
171 1 28 LEU MD1 1 31 HIS HD2 . . 3.640 3.088 2.342 3.649 0.009 18 0 "[ . 1 . 2]" 2
172 1 28 LEU MD1 1 32 GLN HE21 . . 4.750 3.257 2.421 4.522 . 0 0 "[ . 1 . 2]" 2
173 1 15 CYS HA 1 28 LEU MD1 . . 3.600 2.478 1.938 3.092 . 0 0 "[ . 1 . 2]" 2
174 1 22 PHE HB3 1 28 LEU MD1 . . 4.840 4.216 3.515 4.789 . 0 0 "[ . 1 . 2]" 2
175 1 15 CYS HB2 1 28 LEU MD1 . . 3.450 2.434 2.049 2.794 . 0 0 "[ . 1 . 2]" 2
176 1 28 LEU MD1 1 32 GLN QG . . 3.870 2.827 2.045 3.872 0.002 9 0 "[ . 1 . 2]" 2
177 1 12 PRO QD 1 13 TYR QE . . 4.480 4.093 3.371 4.489 0.009 11 0 "[ . 1 . 2]" 2
178 1 13 TYR QE 1 25 LYS QE . . 4.140 3.345 1.932 4.147 0.007 8 0 "[ . 1 . 2]" 2
179 1 12 PRO HB2 1 13 TYR QE . . 4.290 3.612 2.865 4.291 0.001 5 0 "[ . 1 . 2]" 2
180 1 13 TYR QE 1 25 LYS HG3 . . 4.720 3.535 1.999 4.742 0.022 16 0 "[ . 1 . 2]" 2
181 1 13 TYR QE 1 25 LYS QD . . 3.870 2.983 1.990 3.875 0.005 15 0 "[ . 1 . 2]" 2
182 1 13 TYR QE 1 25 LYS HG2 . . 4.720 3.707 2.022 4.726 0.006 14 0 "[ . 1 . 2]" 2
183 1 14 LYS QG 1 19 GLY HA2 . . 4.830 3.242 2.789 3.451 . 0 0 "[ . 1 . 2]" 2
184 1 36 THR HA 1 36 THR MG . . 3.480 2.574 2.219 3.204 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE HB3 1 27 ARG H . . 5.480 5.200 4.498 5.489 0.009 18 0 "[ . 1 . 2]" 2
186 1 13 TYR HB2 1 22 PHE HB3 . . 4.290 4.075 3.646 4.292 0.002 18 0 "[ . 1 . 2]" 2
187 1 22 PHE HB2 1 28 LEU HB3 . . 4.640 4.229 3.739 4.642 0.002 10 0 "[ . 1 . 2]" 2
188 1 22 PHE HB3 1 28 LEU HB2 . . 4.520 3.429 2.823 4.057 . 0 0 "[ . 1 . 2]" 2
189 1 22 PHE HB2 1 28 LEU HB2 . . 4.230 2.625 2.212 2.930 . 0 0 "[ . 1 . 2]" 2
190 1 22 PHE HB2 1 28 LEU MD1 . . 4.770 3.290 2.411 3.686 . 0 0 "[ . 1 . 2]" 2
191 1 22 PHE HB2 1 28 LEU MD2 . . 5.460 3.921 3.345 4.428 . 0 0 "[ . 1 . 2]" 2
192 1 27 ARG HA 1 27 ARG QD . . 3.730 2.560 1.982 3.698 . 0 0 "[ . 1 . 2]" 2
193 1 27 ARG HB3 1 27 ARG QD . . 3.800 2.476 2.148 3.413 . 0 0 "[ . 1 . 2]" 2
194 1 24 TRP HB2 1 27 ARG QD . . 3.870 3.557 2.046 3.880 0.010 19 0 "[ . 1 . 2]" 2
195 1 23 THR MG 1 24 TRP HZ2 . . 5.500 5.104 4.546 5.515 0.015 14 0 "[ . 1 . 2]" 2
196 1 14 LYS QE 1 19 GLY HA3 . . 4.480 3.912 3.082 4.480 0.000 2 0 "[ . 1 . 2]" 2
197 1 14 LYS QE 1 19 GLY HA2 . . 4.480 3.051 2.106 4.035 . 0 0 "[ . 1 . 2]" 2
198 1 14 LYS QG 1 21 SER QB . . 5.300 3.954 2.898 4.850 . 0 0 "[ . 1 . 2]" 2
199 1 13 TYR QD 1 23 THR HA . . 4.460 3.241 2.547 3.977 . 0 0 "[ . 1 . 2]" 2
200 1 27 ARG HA 1 30 ILE MG . . 4.770 4.521 4.213 4.767 . 0 0 "[ . 1 . 2]" 2
201 1 12 PRO QD 1 23 THR HA . . 3.310 2.679 2.073 3.149 . 0 0 "[ . 1 . 2]" 2
202 1 11 LYS HG2 1 23 THR HA . . 5.310 4.121 2.126 5.315 0.005 14 0 "[ . 1 . 2]" 2
203 1 11 LYS HG3 1 23 THR HA . . 5.310 3.679 2.427 5.237 . 0 0 "[ . 1 . 2]" 2
204 1 23 THR HA 1 23 THR MG . . 3.550 2.389 2.213 3.168 . 0 0 "[ . 1 . 2]" 2
205 1 30 ILE HA 1 33 LYS QE . . 4.650 3.565 2.007 4.646 . 0 0 "[ . 1 . 2]" 2
206 1 30 ILE HA 1 33 LYS HG2 . . 4.790 3.391 2.028 4.786 . 0 0 "[ . 1 . 2]" 2
207 1 30 ILE HA 1 33 LYS HG3 . . 4.790 3.587 2.419 4.798 0.008 18 0 "[ . 1 . 2]" 2
208 1 30 ILE HA 1 30 ILE HG12 . . 3.990 2.944 2.550 3.570 . 0 0 "[ . 1 . 2]" 2
209 1 30 ILE HA 1 30 ILE MG . . 3.400 2.407 2.229 2.465 . 0 0 "[ . 1 . 2]" 2
210 1 22 PHE QD 1 28 LEU HB3 . . 5.500 4.857 4.418 5.166 . 0 0 "[ . 1 . 2]" 2
211 1 28 LEU HB3 1 30 ILE H . . 5.500 5.106 4.755 5.448 . 0 0 "[ . 1 . 2]" 2
212 1 25 LYS HA 1 28 LEU HB2 . . 3.920 3.626 2.963 3.926 0.006 18 0 "[ . 1 . 2]" 2
213 1 28 LEU HB3 1 28 LEU MD2 . . 3.500 2.217 2.098 2.391 . 0 0 "[ . 1 . 2]" 2
214 1 13 TYR HB3 1 22 PHE HB2 . . 4.210 3.424 2.695 3.783 . 0 0 "[ . 1 . 2]" 2
215 1 13 TYR HB2 1 22 PHE HB2 . . 3.950 2.584 2.185 2.817 . 0 0 "[ . 1 . 2]" 2
216 1 13 TYR HB3 1 28 LEU HB3 . . 4.700 4.236 3.761 4.702 0.002 20 0 "[ . 1 . 2]" 2
217 1 13 TYR HB3 1 28 LEU HB2 . . 4.410 3.471 2.907 3.973 . 0 0 "[ . 1 . 2]" 2
218 1 13 TYR HB2 1 28 LEU HB2 . . 4.560 3.872 3.391 4.426 . 0 0 "[ . 1 . 2]" 2
219 1 13 TYR HB2 1 28 LEU MD1 . . 4.890 4.210 3.610 4.744 . 0 0 "[ . 1 . 2]" 2
220 1 13 TYR QD 1 24 TRP HA . . 4.450 3.969 3.361 4.447 . 0 0 "[ . 1 . 2]" 2
221 1 12 PRO QD 1 13 TYR QD . . 4.060 3.328 2.467 4.037 . 0 0 "[ . 1 . 2]" 2
222 1 13 TYR QD 1 22 PHE HB2 . . 4.510 3.851 2.766 4.431 . 0 0 "[ . 1 . 2]" 2
223 1 12 PRO HB3 1 13 TYR QD . . 5.500 5.001 4.695 5.328 . 0 0 "[ . 1 . 2]" 2
224 1 13 TYR QD 1 28 LEU HB3 . . 5.500 4.832 4.089 5.381 . 0 0 "[ . 1 . 2]" 2
225 1 12 PRO HB2 1 13 TYR QD . . 4.170 3.820 3.262 4.109 . 0 0 "[ . 1 . 2]" 2
226 1 13 TYR QD 1 28 LEU MD2 . . 3.800 3.266 2.399 3.744 . 0 0 "[ . 1 . 2]" 2
227 1 30 ILE H 1 30 ILE MD . . 4.280 2.936 1.788 3.560 . 0 0 "[ . 1 . 2]" 2
228 1 27 ARG HA 1 30 ILE MD . . 3.780 2.437 1.938 3.679 . 0 0 "[ . 1 . 2]" 2
229 1 30 ILE HA 1 30 ILE MD . . 4.030 3.598 1.977 3.907 . 0 0 "[ . 1 . 2]" 2
230 1 27 ARG QD 1 30 ILE MD . . 4.370 3.533 2.645 4.371 0.001 13 0 "[ . 1 . 2]" 2
231 1 26 SER HA 1 29 ARG QD . . 4.530 3.324 2.009 4.439 . 0 0 "[ . 1 . 2]" 2
232 1 26 SER HA 1 29 ARG H . . 4.620 3.651 3.309 3.906 . 0 0 "[ . 1 . 2]" 2
233 1 26 SER HA 1 29 ARG QB . . 3.600 3.053 2.737 3.600 0.000 17 0 "[ . 1 . 2]" 2
234 1 21 SER HA 1 22 PHE QD . . 3.980 2.820 2.488 3.122 . 0 0 "[ . 1 . 2]" 2
235 1 22 PHE QD 1 28 LEU HA . . 4.130 3.158 2.449 3.731 . 0 0 "[ . 1 . 2]" 2
236 1 15 CYS HB2 1 22 PHE QD . . 4.520 3.895 3.495 4.337 . 0 0 "[ . 1 . 2]" 2
237 1 22 PHE QD 1 27 ARG HB2 . . 4.150 3.260 2.850 3.932 . 0 0 "[ . 1 . 2]" 2
238 1 22 PHE QD 1 27 ARG HB3 . . 3.840 3.002 2.083 3.508 . 0 0 "[ . 1 . 2]" 2
239 1 22 PHE QD 1 28 LEU HG . . 5.500 5.189 4.776 5.459 . 0 0 "[ . 1 . 2]" 2
240 1 22 PHE QD 1 28 LEU HB2 . . 3.950 3.508 3.148 3.844 . 0 0 "[ . 1 . 2]" 2
241 1 22 PHE QD 1 28 LEU MD1 . . 3.490 2.628 2.068 2.939 . 0 0 "[ . 1 . 2]" 2
242 1 25 LYS HA 1 28 LEU H . . 4.220 3.501 3.098 3.795 . 0 0 "[ . 1 . 2]" 2
243 1 13 TYR QD 1 25 LYS HA . . 4.410 3.574 2.859 4.332 . 0 0 "[ . 1 . 2]" 2
244 1 25 LYS HA 1 28 LEU HB3 . . 3.590 3.006 2.481 3.255 . 0 0 "[ . 1 . 2]" 2
245 1 25 LYS HA 1 25 LYS HG3 . . 3.960 3.045 2.272 3.965 0.005 7 0 "[ . 1 . 2]" 2
246 1 25 LYS HA 1 25 LYS HG2 . . 3.960 3.125 2.269 3.881 . 0 0 "[ . 1 . 2]" 2
247 1 32 GLN HA 1 34 CYS H . . 4.770 4.255 3.719 4.716 . 0 0 "[ . 1 . 2]" 2
248 1 31 HIS HD2 1 32 GLN HA . . 3.930 3.321 2.574 3.943 0.013 18 0 "[ . 1 . 2]" 2
249 1 32 GLN HA 1 35 HIS HD2 . . 3.470 2.308 2.003 2.932 . 0 0 "[ . 1 . 2]" 2
250 1 32 GLN HA 1 32 GLN QG . . 3.450 2.425 2.212 3.305 . 0 0 "[ . 1 . 2]" 2
251 1 14 LYS HB2 1 15 CYS H . . 4.830 4.260 3.926 4.418 . 0 0 "[ . 1 . 2]" 2
252 1 32 GLN HA 1 33 LYS HA . . 5.060 4.817 4.712 4.916 . 0 0 "[ . 1 . 2]" 2
253 1 30 ILE MG 1 31 HIS HA . . 4.480 3.553 3.393 3.922 . 0 0 "[ . 1 . 2]" 2
254 1 29 ARG HA 1 29 ARG QD . . 4.160 3.873 2.405 4.237 0.077 17 0 "[ . 1 . 2]" 2
255 1 29 ARG HA 1 32 GLN QG . . 4.280 3.183 1.984 4.179 . 0 0 "[ . 1 . 2]" 2
256 1 28 LEU MD1 1 29 ARG HA . . 5.340 4.629 4.300 4.933 . 0 0 "[ . 1 . 2]" 2
257 1 28 LEU MD2 1 29 ARG HA . . 5.500 4.382 3.995 4.619 . 0 0 "[ . 1 . 2]" 2
258 1 29 ARG HA 1 29 ARG HG2 . . 4.070 2.523 2.208 3.893 . 0 0 "[ . 1 . 2]" 2
259 1 15 CYS HB3 1 22 PHE QE . . 4.110 2.709 2.189 3.488 . 0 0 "[ . 1 . 2]" 2
260 1 22 PHE QE 1 31 HIS HB3 . . 4.540 3.162 2.008 3.789 . 0 0 "[ . 1 . 2]" 2
261 1 22 PHE QE 1 31 HIS HB2 . . 4.540 2.352 1.997 2.829 . 0 0 "[ . 1 . 2]" 2
262 1 15 CYS HB2 1 22 PHE QE . . 3.920 2.163 1.998 2.665 . 0 0 "[ . 1 . 2]" 2
263 1 22 PHE QE 1 27 ARG HB3 . . 4.870 4.490 3.906 4.873 0.003 8 0 "[ . 1 . 2]" 2
264 1 20 LYS HB2 1 22 PHE QE . . 4.230 2.843 1.995 3.905 . 0 0 "[ . 1 . 2]" 2
265 1 20 LYS HB3 1 22 PHE QE . . 4.230 2.397 1.999 3.225 . 0 0 "[ . 1 . 2]" 2
266 1 22 PHE QE 1 28 LEU MD1 . . 3.850 2.820 2.310 3.098 . 0 0 "[ . 1 . 2]" 2
267 1 33 LYS HA 1 36 THR MG . . 4.380 3.594 2.112 4.349 . 0 0 "[ . 1 . 2]" 2
268 1 28 LEU HA 1 31 HIS H . . 4.430 3.414 3.124 3.718 . 0 0 "[ . 1 . 2]" 2
269 1 27 ARG HA 1 30 ILE H . . 4.050 3.730 3.491 4.034 . 0 0 "[ . 1 . 2]" 2
270 1 22 PHE QE 1 28 LEU HA . . 4.400 3.456 2.686 3.938 . 0 0 "[ . 1 . 2]" 2
271 1 28 LEU HA 1 31 HIS HA . . 5.490 5.331 4.913 5.498 0.008 20 0 "[ . 1 . 2]" 2
272 1 27 ARG HA 1 30 ILE HB . . 3.490 3.327 2.967 3.507 0.017 20 0 "[ . 1 . 2]" 2
273 1 28 LEU HA 1 28 LEU HG . . 4.150 3.176 3.048 3.287 . 0 0 "[ . 1 . 2]" 2
274 1 28 LEU HA 1 28 LEU MD1 . . 3.350 2.241 2.028 2.417 . 0 0 "[ . 1 . 2]" 2
275 1 14 LYS QD 1 21 SER HA . . 5.500 4.701 3.768 5.435 . 0 0 "[ . 1 . 2]" 2
276 1 14 LYS QG 1 21 SER HA . . 4.490 3.117 2.232 3.655 . 0 0 "[ . 1 . 2]" 2
277 1 22 PHE HZ 1 31 HIS HB3 . . 4.530 3.366 2.721 3.751 . 0 0 "[ . 1 . 2]" 2
278 1 22 PHE HZ 1 31 HIS HB2 . . 4.530 3.263 2.261 3.895 . 0 0 "[ . 1 . 2]" 2
279 1 20 LYS HB2 1 22 PHE HZ . . 4.570 3.195 2.484 4.177 . 0 0 "[ . 1 . 2]" 2
280 1 20 LYS HB3 1 22 PHE HZ . . 4.570 2.835 2.194 3.749 . 0 0 "[ . 1 . 2]" 2
281 1 24 TRP HB3 1 27 ARG QD . . 4.690 4.336 1.967 4.717 0.027 14 0 "[ . 1 . 2]" 2
282 1 32 GLN QG 1 35 HIS HD2 . . 4.270 3.850 3.022 4.257 . 0 0 "[ . 1 . 2]" 2
283 1 24 TRP HB3 1 27 ARG HB2 . . 4.790 4.046 2.961 4.693 . 0 0 "[ . 1 . 2]" 2
284 1 24 TRP HB2 1 27 ARG HB2 . . 4.360 2.978 2.108 3.366 . 0 0 "[ . 1 . 2]" 2
285 1 24 TRP HB3 1 27 ARG HG2 . . 4.840 3.134 2.462 4.715 . 0 0 "[ . 1 . 2]" 2
286 1 24 TRP HB2 1 27 ARG HG2 . . 4.500 2.369 1.989 3.861 . 0 0 "[ . 1 . 2]" 2
287 1 24 TRP HB3 1 27 ARG HG3 . . 4.840 3.699 2.910 4.867 0.027 13 0 "[ . 1 . 2]" 2
288 1 39 ARG HA 1 39 ARG QG . . 4.020 2.579 2.168 3.344 . 0 0 "[ . 1 . 2]" 2
289 1 39 ARG HA 1 39 ARG QD . . 4.760 3.418 2.015 4.430 . 0 0 "[ . 1 . 2]" 2
290 1 24 TRP HA 1 24 TRP HD1 . . 4.330 3.902 3.382 4.296 . 0 0 "[ . 1 . 2]" 2
291 1 23 THR HB 1 24 TRP HD1 . . 4.510 2.987 2.008 4.552 0.042 20 0 "[ . 1 . 2]" 2
292 1 24 TRP HD1 1 27 ARG QD . . 5.200 4.782 3.514 5.240 0.040 20 0 "[ . 1 . 2]" 2
293 1 23 THR MG 1 24 TRP HD1 . . 4.350 3.108 1.852 4.365 0.015 20 0 "[ . 1 . 2]" 2
294 1 31 HIS HD2 1 35 HIS HD2 . . 4.320 3.391 2.250 4.319 . 0 0 "[ . 1 . 2]" 2
295 1 15 CYS HB2 1 31 HIS HD2 . . 3.550 2.784 2.199 3.266 . 0 0 "[ . 1 . 2]" 2
296 1 31 HIS HD2 1 32 GLN QG . . 4.080 3.366 2.654 4.089 0.009 9 0 "[ . 1 . 2]" 2
297 1 24 TRP HA 1 24 TRP HE3 . . 4.240 3.463 2.709 4.277 0.037 20 0 "[ . 1 . 2]" 2
298 1 13 TYR QE 1 24 TRP HA . . 4.080 3.149 2.544 4.079 . 0 0 "[ . 1 . 2]" 2
299 1 11 LYS HA 1 23 THR HA . . 4.190 3.903 2.000 4.201 0.011 15 0 "[ . 1 . 2]" 2
300 1 15 CYS HB3 1 31 HIS HD2 . . 4.160 3.876 3.317 4.166 0.006 20 0 "[ . 1 . 2]" 2
301 1 22 PHE HB3 1 27 ARG HB2 . . 4.260 3.005 2.167 3.584 . 0 0 "[ . 1 . 2]" 2
302 1 15 CYS HB3 1 28 LEU MD1 . . 4.100 3.764 3.330 4.103 0.003 18 0 "[ . 1 . 2]" 2
303 1 27 ARG HB3 1 28 LEU H . . 4.900 3.539 3.295 3.910 . 0 0 "[ . 1 . 2]" 2
304 1 30 ILE HA 1 30 ILE HG13 . . 3.990 2.813 2.337 3.788 . 0 0 "[ . 1 . 2]" 2
305 1 30 ILE HA 1 33 LYS QD . . 4.350 3.129 1.991 4.349 . 0 0 "[ . 1 . 2]" 2
306 1 33 LYS QB 1 33 LYS QD . . 3.460 2.193 2.065 2.470 . 0 0 "[ . 1 . 2]" 2
307 1 24 TRP HB2 1 27 ARG HG3 . . 4.500 2.354 1.997 4.185 . 0 0 "[ . 1 . 2]" 2
308 1 28 LEU HG 1 29 ARG HA . . 4.740 3.404 3.064 3.628 . 0 0 "[ . 1 . 2]" 2
309 1 28 LEU HG 1 32 GLN QG . . 4.240 2.743 1.975 4.064 . 0 0 "[ . 1 . 2]" 2
310 1 29 ARG HA 1 29 ARG HG3 . . 4.070 3.145 2.725 3.801 . 0 0 "[ . 1 . 2]" 2
311 1 22 PHE QD 1 28 LEU MD2 . . 4.690 4.134 3.644 4.523 . 0 0 "[ . 1 . 2]" 2
312 1 11 LYS HA 1 12 PRO QD . . 3.020 2.015 1.909 2.099 . 0 0 "[ . 1 . 2]" 2
313 1 13 TYR HB3 1 28 LEU MD2 . . 3.450 2.329 1.966 2.880 . 0 0 "[ . 1 . 2]" 2
314 1 13 TYR HB2 1 28 LEU MD2 . . 4.180 3.645 3.150 4.179 . 0 0 "[ . 1 . 2]" 2
315 1 28 LEU MD2 1 32 GLN QG . . 4.430 3.772 3.155 4.434 0.004 9 0 "[ . 1 . 2]" 2
316 1 11 LYS HG2 1 12 PRO QD . . 4.880 4.070 3.488 4.898 0.018 12 0 "[ . 1 . 2]" 2
317 1 12 PRO QD 1 23 THR MG . . 4.510 3.535 2.968 4.510 . 0 0 "[ . 1 . 2]" 2
318 1 20 LYS H 1 20 LYS HG2 . . 4.800 4.075 2.593 4.683 . 0 0 "[ . 1 . 2]" 2
319 1 42 GLY QA 1 43 PRO QD . . 3.340 1.992 1.908 2.169 . 0 0 "[ . 1 . 2]" 2
320 1 14 LYS QG 1 19 GLY HA3 . . 4.830 4.549 3.850 4.832 0.002 11 0 "[ . 1 . 2]" 2
321 1 11 LYS HG3 1 12 PRO QD . . 4.880 3.804 2.569 4.882 0.002 5 0 "[ . 1 . 2]" 2
322 1 22 PHE HB3 1 27 ARG HB3 . . 4.480 3.863 2.681 4.488 0.008 14 0 "[ . 1 . 2]" 2
323 1 18 CYS HB2 1 35 HIS HE1 . . 3.990 3.632 3.050 3.989 . 0 0 "[ . 1 . 2]" 2
324 1 18 CYS HB3 1 35 HIS HE1 . . 3.990 2.211 2.000 2.562 . 0 0 "[ . 1 . 2]" 2
325 1 33 LYS HA 1 33 LYS QD . . 4.710 3.808 2.287 4.520 . 0 0 "[ . 1 . 2]" 2
326 1 18 CYS HA 1 35 HIS HE1 . . 4.980 4.446 4.066 4.973 . 0 0 "[ . 1 . 2]" 2
327 1 11 LYS H 1 11 LYS QG . . 4.530 3.008 1.898 3.921 . 0 0 "[ . 1 . 2]" 2
328 1 11 LYS HA 1 11 LYS QG . . 3.700 2.741 2.144 3.443 . 0 0 "[ . 1 . 2]" 2
329 1 11 LYS QB 1 12 PRO QD . . 3.670 2.438 1.976 3.689 0.019 12 0 "[ . 1 . 2]" 2
330 1 11 LYS QB 1 13 TYR H . . 4.450 2.469 2.188 3.203 . 0 0 "[ . 1 . 2]" 2
331 1 11 LYS QB 1 21 SER QB . . 3.730 2.542 1.963 3.719 . 0 0 "[ . 1 . 2]" 2
332 1 11 LYS QB 1 22 PHE H . . 4.120 2.935 2.617 3.461 . 0 0 "[ . 1 . 2]" 2
333 1 11 LYS QB 1 23 THR HA . . 4.450 2.909 2.031 4.228 . 0 0 "[ . 1 . 2]" 2
334 1 11 LYS QE 1 11 LYS QG . . 3.500 2.238 2.110 2.558 . 0 0 "[ . 1 . 2]" 2
335 1 11 LYS QG 1 12 PRO QD . . 4.220 3.426 2.524 4.191 . 0 0 "[ . 1 . 2]" 2
336 1 11 LYS QG 1 21 SER QB . . 4.710 2.565 1.868 4.330 . 0 0 "[ . 1 . 2]" 2
337 1 11 LYS QG 1 22 PHE H . . 5.340 3.330 2.023 4.344 . 0 0 "[ . 1 . 2]" 2
338 1 11 LYS QG 1 23 THR HA . . 4.550 3.375 1.998 4.553 0.003 11 0 "[ . 1 . 2]" 2
339 1 12 PRO QG 1 13 TYR H . . 3.900 3.141 2.745 3.294 . 0 0 "[ . 1 . 2]" 2
340 1 12 PRO QG 1 13 TYR QD . . 3.950 2.523 1.992 3.278 . 0 0 "[ . 1 . 2]" 2
341 1 13 TYR QE 1 25 LYS QB . . 5.220 3.196 1.954 4.586 . 0 0 "[ . 1 . 2]" 2
342 1 13 TYR QE 1 25 LYS QG . . 3.990 3.041 1.908 3.977 . 0 0 "[ . 1 . 2]" 2
343 1 14 LYS H 1 14 LYS QB . . 3.120 2.748 2.565 2.952 . 0 0 "[ . 1 . 2]" 2
344 1 14 LYS QB 1 15 CYS H . . 4.210 3.745 3.534 3.898 . 0 0 "[ . 1 . 2]" 2
345 1 14 LYS QB 1 21 SER HA . . 5.260 3.567 2.796 4.197 . 0 0 "[ . 1 . 2]" 2
346 1 14 LYS QG 1 19 GLY QA . . 4.060 3.176 2.727 3.380 . 0 0 "[ . 1 . 2]" 2
347 1 14 LYS QD 1 19 GLY QA . . 4.650 4.012 1.980 4.638 . 0 0 "[ . 1 . 2]" 2
348 1 15 CYS HB2 1 20 LYS QB . . 4.510 3.193 2.639 3.875 . 0 0 "[ . 1 . 2]" 2
349 1 15 CYS HB3 1 20 LYS QB . . 4.390 2.674 2.018 3.118 . 0 0 "[ . 1 . 2]" 2
350 1 16 SER QB 1 17 ASP H . . 4.360 3.462 2.751 4.042 . 0 0 "[ . 1 . 2]" 2
351 1 17 ASP H 1 17 ASP QB . . 3.060 2.462 2.141 2.641 . 0 0 "[ . 1 . 2]" 2
352 1 17 ASP QB 1 18 CYS H . . 3.290 2.348 2.110 2.736 . 0 0 "[ . 1 . 2]" 2
353 1 17 ASP QB 1 35 HIS HD2 . . 4.260 3.023 2.151 3.674 . 0 0 "[ . 1 . 2]" 2
354 1 18 CYS H 1 18 CYS QB . . 3.320 2.905 2.753 3.056 . 0 0 "[ . 1 . 2]" 2
355 1 18 CYS H 1 19 GLY QA . . 4.390 3.979 3.769 4.158 . 0 0 "[ . 1 . 2]" 2
356 1 18 CYS QB 1 35 HIS HE1 . . 3.300 2.191 1.977 2.533 . 0 0 "[ . 1 . 2]" 2
357 1 20 LYS H 1 20 LYS QB . . 2.930 2.328 2.206 2.458 . 0 0 "[ . 1 . 2]" 2
358 1 20 LYS H 1 20 LYS QG . . 4.010 3.496 2.523 4.014 0.004 4 0 "[ . 1 . 2]" 2
359 1 20 LYS HA 1 20 LYS QG . . 3.580 2.334 2.143 2.527 . 0 0 "[ . 1 . 2]" 2
360 1 20 LYS QB 1 21 SER H . . 3.530 2.746 2.067 3.529 . 0 0 "[ . 1 . 2]" 2
361 1 20 LYS QB 1 22 PHE QD . . 5.340 3.761 3.384 4.169 . 0 0 "[ . 1 . 2]" 2
362 1 20 LYS QB 1 22 PHE QE . . 3.660 2.126 1.878 2.716 . 0 0 "[ . 1 . 2]" 2
363 1 20 LYS QB 1 22 PHE HZ . . 3.850 2.558 2.167 3.114 . 0 0 "[ . 1 . 2]" 2
364 1 20 LYS QE 1 20 LYS QG . . 3.320 2.230 2.039 2.513 . 0 0 "[ . 1 . 2]" 2
365 1 20 LYS QG 1 21 SER H . . 4.060 3.034 1.875 4.056 . 0 0 "[ . 1 . 2]" 2
366 1 20 LYS QD 1 21 SER H . . 4.890 3.983 2.824 4.879 . 0 0 "[ . 1 . 2]" 2
367 1 20 LYS QD 1 22 PHE HZ . . 4.540 3.011 2.002 4.503 . 0 0 "[ . 1 . 2]" 2
368 1 20 LYS QD 1 31 HIS HE1 . . 3.710 2.969 2.003 3.716 0.006 20 0 "[ . 1 . 2]" 2
369 1 22 PHE QE 1 31 HIS QB . . 3.830 2.273 1.841 2.727 . 0 0 "[ . 1 . 2]" 2
370 1 22 PHE HZ 1 31 HIS QB . . 3.790 2.932 2.157 3.340 . 0 0 "[ . 1 . 2]" 2
371 1 24 TRP H 1 27 ARG QG . . 5.170 3.359 2.687 4.224 . 0 0 "[ . 1 . 2]" 2
372 1 24 TRP HB2 1 27 ARG QG . . 3.850 1.992 1.779 2.693 . 0 0 "[ . 1 . 2]" 2
373 1 24 TRP HB3 1 27 ARG QG . . 4.230 2.871 2.413 3.793 . 0 0 "[ . 1 . 2]" 2
374 1 24 TRP HD1 1 27 ARG QG . . 4.560 3.543 2.183 4.549 . 0 0 "[ . 1 . 2]" 2
375 1 24 TRP HE3 1 27 ARG QG . . 5.190 4.810 3.044 5.196 0.006 18 0 "[ . 1 . 2]" 2
376 1 25 LYS HA 1 25 LYS QG . . 3.420 2.621 2.213 3.343 . 0 0 "[ . 1 . 2]" 2
377 1 25 LYS QB 1 25 LYS QD . . 3.500 2.153 2.036 2.347 . 0 0 "[ . 1 . 2]" 2
378 1 26 SER QB 1 27 ARG H . . 4.340 2.560 2.095 3.335 . 0 0 "[ . 1 . 2]" 2
379 1 27 ARG H 1 27 ARG QG . . 3.230 2.146 1.885 3.289 0.059 18 0 "[ . 1 . 2]" 2
380 1 27 ARG HA 1 27 ARG QG . . 3.670 2.777 2.226 2.973 . 0 0 "[ . 1 . 2]" 2
381 1 27 ARG HA 1 30 ILE QG . . 4.590 3.620 2.136 4.098 . 0 0 "[ . 1 . 2]" 2
382 1 27 ARG QG 1 28 LEU H . . 5.070 3.954 3.763 4.513 . 0 0 "[ . 1 . 2]" 2
383 1 28 LEU MD1 1 31 HIS QB . . 4.360 2.913 2.427 3.324 . 0 0 "[ . 1 . 2]" 2
384 1 28 LEU MD1 1 32 GLN QE . . 3.940 3.110 2.393 3.840 . 0 0 "[ . 1 . 2]" 2
385 1 28 LEU MD2 1 32 GLN QE . . 4.550 2.923 2.121 3.766 . 0 0 "[ . 1 . 2]" 2
386 1 29 ARG H 1 29 ARG QG . . 3.290 2.334 2.033 2.784 . 0 0 "[ . 1 . 2]" 2
387 1 29 ARG HA 1 29 ARG QG . . 3.420 2.394 2.159 3.299 . 0 0 "[ . 1 . 2]" 2
388 1 29 ARG HA 1 32 GLN QB . . 3.710 2.970 2.511 3.729 0.019 9 0 "[ . 1 . 2]" 2
389 1 30 ILE H 1 30 ILE QG . . 3.100 2.130 1.892 2.729 . 0 0 "[ . 1 . 2]" 2
390 1 30 ILE H 1 31 HIS QB . . 5.340 4.471 4.214 4.664 . 0 0 "[ . 1 . 2]" 2
391 1 30 ILE HA 1 30 ILE QG . . 3.310 2.498 2.306 3.119 . 0 0 "[ . 1 . 2]" 2
392 1 30 ILE HA 1 33 LYS QG . . 4.130 2.827 2.018 3.752 . 0 0 "[ . 1 . 2]" 2
393 1 31 HIS QB 1 32 GLN H . . 3.380 2.527 2.200 2.994 . 0 0 "[ . 1 . 2]" 2
394 1 31 HIS QB 1 32 GLN QG . . 4.680 3.627 3.048 4.587 . 0 0 "[ . 1 . 2]" 2
395 1 32 GLN H 1 32 GLN QB . . 3.160 2.401 2.187 2.654 . 0 0 "[ . 1 . 2]" 2
396 1 32 GLN HA 1 35 HIS QB . . 4.540 3.420 2.157 4.109 . 0 0 "[ . 1 . 2]" 2
397 1 32 GLN QB 1 33 LYS H . . 3.860 2.480 2.152 3.482 . 0 0 "[ . 1 . 2]" 2
398 1 32 GLN QB 1 33 LYS HA . . 5.050 3.855 3.725 4.563 . 0 0 "[ . 1 . 2]" 2
399 1 33 LYS H 1 33 LYS QG . . 3.410 2.451 2.077 3.430 0.020 18 0 "[ . 1 . 2]" 2
400 1 33 LYS HA 1 33 LYS QG . . 3.480 2.877 2.250 3.439 . 0 0 "[ . 1 . 2]" 2
401 1 33 LYS QG 1 34 CYS H . . 5.010 3.180 1.861 4.537 . 0 0 "[ . 1 . 2]" 2
402 1 34 CYS H 1 34 CYS QB . . 3.230 2.306 2.149 2.615 . 0 0 "[ . 1 . 2]" 2
403 1 35 HIS H 1 35 HIS QB . . 3.310 2.339 2.186 2.502 . 0 0 "[ . 1 . 2]" 2
404 1 35 HIS QB 1 35 HIS HD2 . . 3.440 2.638 2.624 2.676 . 0 0 "[ . 1 . 2]" 2
405 1 38 GLU H 1 38 GLU QG . . 4.370 3.496 1.924 4.256 . 0 0 "[ . 1 . 2]" 2
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