NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508864 |
2yrm   |
10306 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yrm
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 2
_Distance_constraint_stats_list.Viol_total 0.013
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0003
_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 13 CYS 0.001 0.000 6 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 ZN 0.001 0.000 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 13 CYS SG 2 1 ZN ZN . 2.190 2.390 2.348 2.269 2.390 0.000 6 0 "[ . 1 . 2]" 1
2 1 16 CYS SG 2 1 ZN ZN . 2.190 2.390 2.282 2.192 2.382 . 0 0 "[ . 1 . 2]" 1
3 1 29 HIS NE2 2 1 ZN ZN . . 2.100 2.027 1.922 2.082 . 0 0 "[ . 1 . 2]" 1
4 1 34 HIS NE2 2 1 ZN ZN . . 2.100 2.008 1.915 2.100 . 0 0 "[ . 1 . 2]" 1
5 1 13 CYS CB 2 1 ZN ZN . 3.250 3.510 3.353 3.250 3.465 0.000 14 0 "[ . 1 . 2]" 1
6 1 16 CYS CB 2 1 ZN ZN . 3.250 3.510 3.449 3.350 3.510 . 0 0 "[ . 1 . 2]" 1
7 1 13 CYS SG 1 16 CYS SG . 3.560 3.960 3.717 3.563 3.954 . 0 0 "[ . 1 . 2]" 1
8 1 13 CYS SG 1 29 HIS NE2 . 3.320 3.720 3.550 3.320 3.719 . 0 0 "[ . 1 . 2]" 1
9 1 13 CYS SG 1 34 HIS NE2 . 3.320 3.720 3.547 3.329 3.706 . 0 0 "[ . 1 . 2]" 1
10 1 16 CYS SG 1 29 HIS NE2 . 3.320 3.720 3.426 3.322 3.704 . 0 0 "[ . 1 . 2]" 1
11 1 16 CYS SG 1 34 HIS NE2 . 3.320 3.720 3.513 3.322 3.720 . 0 0 "[ . 1 . 2]" 1
12 1 29 HIS NE2 1 34 HIS NE2 . 3.000 3.600 3.412 3.164 3.587 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 290
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 2.627
_Distance_constraint_stats_list.Viol_max 0.037
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0073
_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 9 GLY 0.004 0.004 15 0 "[ . 1 . 2]"
1 10 ALA 0.007 0.005 15 0 "[ . 1 . 2]"
1 11 PHE 0.011 0.005 15 0 "[ . 1 . 2]"
1 12 PHE 0.037 0.037 20 0 "[ . 1 . 2]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.002 0.002 5 0 "[ . 1 . 2]"
1 20 PHE 0.001 0.001 18 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLU 0.001 0.001 18 0 "[ . 1 . 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 0.001 0.001 19 0 "[ . 1 . 2]"
1 26 LEU 0.001 0.000 18 0 "[ . 1 . 2]"
1 27 LYS 0.052 0.032 19 0 "[ . 1 . 2]"
1 28 ARG 0.033 0.032 19 0 "[ . 1 . 2]"
1 29 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 THR 0.013 0.011 18 0 "[ . 1 . 2]"
1 31 LEU 0.026 0.011 18 0 "[ . 1 . 2]"
1 32 GLN 0.010 0.009 18 0 "[ . 1 . 2]"
1 33 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 HIS 0.002 0.002 18 0 "[ . 1 . 2]"
1 35 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 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 18 CYS HB3 1 19 ARG H . . 4.560 3.070 2.062 4.046 . 0 0 "[ . 1 . 2]" 2
2 1 18 CYS HA 1 19 ARG H . . 3.140 2.363 2.142 2.598 . 0 0 "[ . 1 . 2]" 2
3 1 19 ARG H 1 19 ARG HG3 . . 4.640 3.632 2.035 4.642 0.002 5 0 "[ . 1 . 2]" 2
4 1 22 GLU QG 1 24 ALA H . . 5.500 3.049 1.977 4.957 . 0 0 "[ . 1 . 2]" 2
5 1 23 GLU H 1 24 ALA H . . 4.340 2.747 2.306 3.048 . 0 0 "[ . 1 . 2]" 2
6 1 24 ALA H 1 24 ALA MB . . 3.580 2.133 2.044 2.231 . 0 0 "[ . 1 . 2]" 2
7 1 27 LYS H 1 28 ARG H . . 3.620 2.993 2.859 3.199 . 0 0 "[ . 1 . 2]" 2
8 1 26 LEU H 1 27 LYS H . . 3.390 2.863 2.571 3.165 . 0 0 "[ . 1 . 2]" 2
9 1 26 LEU HB3 1 27 LYS H . . 3.460 2.318 1.961 2.639 . 0 0 "[ . 1 . 2]" 2
10 1 27 LYS H 1 27 LYS QB . . 3.040 2.325 2.133 2.555 . 0 0 "[ . 1 . 2]" 2
11 1 26 LEU HG 1 27 LYS H . . 4.760 3.427 2.753 4.580 . 0 0 "[ . 1 . 2]" 2
12 1 27 LYS H 1 27 LYS QD . . 5.080 3.499 1.884 4.770 . 0 0 "[ . 1 . 2]" 2
13 1 27 LYS H 1 27 LYS HG3 . . 4.550 3.014 2.237 4.014 . 0 0 "[ . 1 . 2]" 2
14 1 26 LEU HB2 1 27 LYS H . . 4.300 3.743 3.416 3.982 . 0 0 "[ . 1 . 2]" 2
15 1 24 ALA MB 1 25 SER H . . 3.720 2.409 2.173 2.731 . 0 0 "[ . 1 . 2]" 2
16 1 24 ALA H 1 25 SER H . . 4.110 2.889 2.641 3.123 . 0 0 "[ . 1 . 2]" 2
17 1 15 GLU H 1 16 CYS H . . 3.250 2.854 2.271 3.166 . 0 0 "[ . 1 . 2]" 2
18 1 15 GLU HB2 1 16 CYS H . . 4.510 2.522 1.963 3.992 . 0 0 "[ . 1 . 2]" 2
19 1 13 CYS HB3 1 16 CYS H . . 4.100 3.197 2.490 3.599 . 0 0 "[ . 1 . 2]" 2
20 1 15 GLU HB3 1 16 CYS H . . 4.510 3.378 2.619 4.275 . 0 0 "[ . 1 . 2]" 2
21 1 14 ASN H 1 15 GLU H . . 4.180 2.525 2.283 3.035 . 0 0 "[ . 1 . 2]" 2
22 1 22 GLU HB3 1 23 GLU H . . 4.790 3.455 2.385 4.244 . 0 0 "[ . 1 . 2]" 2
23 1 11 PHE QE 1 23 GLU H . . 4.490 3.273 2.122 4.131 . 0 0 "[ . 1 . 2]" 2
24 1 22 GLU HA 1 23 GLU H . . 3.170 2.280 2.140 2.489 . 0 0 "[ . 1 . 2]" 2
25 1 22 GLU HB2 1 23 GLU H . . 4.790 3.965 2.440 4.529 . 0 0 "[ . 1 . 2]" 2
26 1 22 GLU QG 1 23 GLU H . . 4.980 3.076 1.850 4.377 . 0 0 "[ . 1 . 2]" 2
27 1 23 GLU H 1 23 GLU HB2 . . 3.670 2.819 2.236 3.642 . 0 0 "[ . 1 . 2]" 2
28 1 23 GLU H 1 23 GLU HB3 . . 3.670 2.583 2.270 2.889 . 0 0 "[ . 1 . 2]" 2
29 1 33 THR H 1 33 THR HB . . 3.550 2.670 2.496 3.168 . 0 0 "[ . 1 . 2]" 2
30 1 32 GLN QB 1 33 THR H . . 3.940 2.108 1.983 2.359 . 0 0 "[ . 1 . 2]" 2
31 1 33 THR H 1 33 THR MG . . 4.440 3.497 1.901 3.767 . 0 0 "[ . 1 . 2]" 2
32 1 30 THR H 1 30 THR HB . . 3.430 2.613 2.241 2.906 . 0 0 "[ . 1 . 2]" 2
33 1 27 LYS HA 1 30 THR H . . 4.260 3.798 3.538 4.160 . 0 0 "[ . 1 . 2]" 2
34 1 29 HIS HB2 1 30 THR H . . 4.200 3.979 3.728 4.158 . 0 0 "[ . 1 . 2]" 2
35 1 29 HIS HB3 1 30 THR H . . 4.200 2.661 2.369 2.923 . 0 0 "[ . 1 . 2]" 2
36 1 30 THR H 1 30 THR MG . . 4.000 3.708 2.717 3.785 . 0 0 "[ . 1 . 2]" 2
37 1 25 SER HA 1 28 ARG H . . 4.100 3.919 3.678 4.101 0.001 19 0 "[ . 1 . 2]" 2
38 1 27 LYS QB 1 28 ARG H . . 3.180 2.445 2.165 3.212 0.032 19 0 "[ . 1 . 2]" 2
39 1 28 ARG H 1 28 ARG HB2 . . 3.970 2.378 2.213 2.760 . 0 0 "[ . 1 . 2]" 2
40 1 26 LEU HA 1 29 HIS H . . 4.180 3.536 3.130 4.060 . 0 0 "[ . 1 . 2]" 2
41 1 29 HIS H 1 30 THR H . . 3.610 2.860 2.574 3.110 . 0 0 "[ . 1 . 2]" 2
42 1 29 HIS H 1 29 HIS HB2 . . 3.330 2.854 2.763 2.968 . 0 0 "[ . 1 . 2]" 2
43 1 29 HIS H 1 29 HIS HB3 . . 3.330 2.265 2.196 2.358 . 0 0 "[ . 1 . 2]" 2
44 1 26 LEU H 1 27 LYS QB . . 4.770 4.578 4.327 4.769 . 0 0 "[ . 1 . 2]" 2
45 1 23 GLU HA 1 26 LEU H . . 4.090 3.596 3.282 3.868 . 0 0 "[ . 1 . 2]" 2
46 1 26 LEU H 1 26 LEU HB3 . . 3.250 2.425 2.261 2.709 . 0 0 "[ . 1 . 2]" 2
47 1 26 LEU H 1 26 LEU HB2 . . 3.510 2.609 2.317 2.837 . 0 0 "[ . 1 . 2]" 2
48 1 25 SER H 1 26 LEU H . . 3.320 2.890 2.652 3.161 . 0 0 "[ . 1 . 2]" 2
49 1 11 PHE H 1 11 PHE QD . . 3.810 3.034 2.186 3.677 . 0 0 "[ . 1 . 2]" 2
50 1 9 GLY QA 1 11 PHE H . . 4.730 3.744 3.171 4.734 0.004 15 0 "[ . 1 . 2]" 2
51 1 11 PHE H 1 11 PHE HB3 . . 4.080 3.760 3.505 3.997 . 0 0 "[ . 1 . 2]" 2
52 1 11 PHE H 1 11 PHE HB2 . . 4.080 2.705 2.408 3.070 . 0 0 "[ . 1 . 2]" 2
53 1 10 ALA MB 1 11 PHE H . . 3.920 3.057 2.325 3.687 . 0 0 "[ . 1 . 2]" 2
54 1 25 SER HA 1 29 HIS H . . 4.830 4.146 3.599 4.578 . 0 0 "[ . 1 . 2]" 2
55 1 30 THR HA 1 34 HIS H . . 4.300 2.959 2.438 3.449 . 0 0 "[ . 1 . 2]" 2
56 1 33 THR HB 1 34 HIS H . . 4.060 2.637 2.311 4.053 . 0 0 "[ . 1 . 2]" 2
57 1 11 PHE H 1 20 PHE H . . 4.210 3.575 2.455 4.209 . 0 0 "[ . 1 . 2]" 2
58 1 20 PHE H 1 20 PHE QD . . 3.590 3.191 2.696 3.579 . 0 0 "[ . 1 . 2]" 2
59 1 20 PHE H 1 20 PHE HB2 . . 3.760 2.845 2.705 2.996 . 0 0 "[ . 1 . 2]" 2
60 1 19 ARG HB3 1 20 PHE H . . 4.650 3.627 2.525 4.172 . 0 0 "[ . 1 . 2]" 2
61 1 19 ARG HB2 1 20 PHE H . . 4.650 3.532 2.542 4.254 . 0 0 "[ . 1 . 2]" 2
62 1 12 PHE HA 1 13 CYS H . . 3.150 2.194 2.141 2.291 . 0 0 "[ . 1 . 2]" 2
63 1 13 CYS H 1 13 CYS HB3 . . 3.460 2.611 2.308 2.919 . 0 0 "[ . 1 . 2]" 2
64 1 12 PHE HB3 1 13 CYS H . . 4.700 3.904 2.770 4.427 . 0 0 "[ . 1 . 2]" 2
65 1 13 CYS H 1 13 CYS HB2 . . 3.520 2.477 2.198 2.921 . 0 0 "[ . 1 . 2]" 2
66 1 12 PHE QD 1 13 CYS H . . 4.900 4.020 3.452 4.596 . 0 0 "[ . 1 . 2]" 2
67 1 13 CYS H 1 20 PHE QD . . 5.280 3.746 3.048 4.962 . 0 0 "[ . 1 . 2]" 2
68 1 16 CYS HB3 1 17 ASP H . . 3.870 3.748 3.668 3.864 . 0 0 "[ . 1 . 2]" 2
69 1 17 ASP H 1 18 CYS H . . 4.430 4.143 3.679 4.385 . 0 0 "[ . 1 . 2]" 2
70 1 12 PHE H 1 12 PHE QD . . 3.930 2.616 1.940 3.967 0.037 20 0 "[ . 1 . 2]" 2
71 1 11 PHE HA 1 12 PHE H . . 3.060 2.210 2.139 2.713 . 0 0 "[ . 1 . 2]" 2
72 1 12 PHE H 1 12 PHE HB2 . . 3.960 3.395 2.269 3.872 . 0 0 "[ . 1 . 2]" 2
73 1 11 PHE H 1 12 PHE H . . 4.700 4.107 2.959 4.486 . 0 0 "[ . 1 . 2]" 2
74 1 22 GLU H 1 22 GLU QG . . 4.750 3.695 2.381 4.484 . 0 0 "[ . 1 . 2]" 2
75 1 20 PHE HB3 1 22 GLU H . . 3.640 3.055 2.565 3.386 . 0 0 "[ . 1 . 2]" 2
76 1 20 PHE HB2 1 22 GLU H . . 4.390 3.898 2.931 4.391 0.001 18 0 "[ . 1 . 2]" 2
77 1 10 ALA H 1 11 PHE H . . 4.050 2.876 2.106 4.052 0.002 15 0 "[ . 1 . 2]" 2
78 1 9 GLY QA 1 10 ALA H . . 3.400 2.312 2.112 2.697 . 0 0 "[ . 1 . 2]" 2
79 1 10 ALA H 1 10 ALA MB . . 3.610 2.307 2.054 2.491 . 0 0 "[ . 1 . 2]" 2
80 1 35 SER QB 1 36 ASP H . . 4.770 3.328 2.050 4.040 . 0 0 "[ . 1 . 2]" 2
81 1 30 THR H 1 31 LEU H . . 3.650 2.720 2.408 3.033 . 0 0 "[ . 1 . 2]" 2
82 1 30 THR HB 1 31 LEU H . . 3.560 2.735 2.304 3.571 0.011 18 0 "[ . 1 . 2]" 2
83 1 28 ARG HA 1 31 LEU H . . 4.230 3.482 3.232 4.043 . 0 0 "[ . 1 . 2]" 2
84 1 31 LEU H 1 31 LEU HB3 . . 3.620 2.967 2.282 3.584 . 0 0 "[ . 1 . 2]" 2
85 1 31 LEU H 1 31 LEU HB2 . . 3.620 2.492 2.162 3.574 . 0 0 "[ . 1 . 2]" 2
86 1 30 THR MG 1 31 LEU H . . 4.510 3.530 1.821 4.075 . 0 0 "[ . 1 . 2]" 2
87 1 35 SER H 1 35 SER QB . . 3.860 2.583 2.212 3.298 . 0 0 "[ . 1 . 2]" 2
88 1 29 HIS HA 1 32 GLN H . . 4.310 3.515 3.056 3.826 . 0 0 "[ . 1 . 2]" 2
89 1 32 GLN H 1 32 GLN HG3 . . 4.780 4.088 2.406 4.659 . 0 0 "[ . 1 . 2]" 2
90 1 32 GLN H 1 32 GLN QB . . 3.290 2.282 2.176 2.445 . 0 0 "[ . 1 . 2]" 2
91 1 31 LEU HB3 1 32 GLN H . . 4.050 3.093 2.466 3.783 . 0 0 "[ . 1 . 2]" 2
92 1 31 LEU HB2 1 32 GLN H . . 4.050 3.350 2.404 4.059 0.009 18 0 "[ . 1 . 2]" 2
93 1 32 GLN H 1 32 GLN HG2 . . 4.780 4.038 2.400 4.700 . 0 0 "[ . 1 . 2]" 2
94 1 23 GLU HA 1 27 LYS H . . 5.020 4.290 3.732 4.830 . 0 0 "[ . 1 . 2]" 2
95 1 27 LYS H 1 27 LYS QE . . 5.380 4.421 3.538 4.923 . 0 0 "[ . 1 . 2]" 2
96 1 15 GLU QG 1 16 CYS H . . 4.870 3.692 1.779 4.285 . 0 0 "[ . 1 . 2]" 2
97 1 13 CYS HB3 1 18 CYS H . . 4.880 3.092 2.570 3.428 . 0 0 "[ . 1 . 2]" 2
98 1 29 HIS HE1 1 33 THR MG . . 3.710 2.656 2.089 3.577 . 0 0 "[ . 1 . 2]" 2
99 1 16 CYS HB2 1 34 HIS HE1 . . 4.060 3.778 3.380 4.049 . 0 0 "[ . 1 . 2]" 2
100 1 33 THR MG 1 34 HIS HE1 . . 4.010 2.883 2.283 3.748 . 0 0 "[ . 1 . 2]" 2
101 1 20 PHE QD 1 25 SER HB2 . . 4.030 3.712 2.074 4.030 . 0 0 "[ . 1 . 2]" 2
102 1 20 PHE QD 1 25 SER HB3 . . 4.030 2.725 2.358 3.516 . 0 0 "[ . 1 . 2]" 2
103 1 20 PHE QD 1 26 LEU HB2 . . 3.840 2.787 2.279 3.319 . 0 0 "[ . 1 . 2]" 2
104 1 11 PHE QE 1 22 GLU HA . . 4.320 3.289 2.140 4.201 . 0 0 "[ . 1 . 2]" 2
105 1 11 PHE QE 1 23 GLU HA . . 4.240 3.862 3.065 4.189 . 0 0 "[ . 1 . 2]" 2
106 1 11 PHE QE 1 23 GLU QG . . 4.670 3.913 2.633 4.581 . 0 0 "[ . 1 . 2]" 2
107 1 10 ALA MB 1 11 PHE QE . . 5.290 3.797 2.893 5.190 . 0 0 "[ . 1 . 2]" 2
108 1 11 PHE HA 1 11 PHE QD . . 4.020 2.706 2.264 3.196 . 0 0 "[ . 1 . 2]" 2
109 1 11 PHE QD 1 23 GLU QG . . 5.500 4.209 2.786 5.397 . 0 0 "[ . 1 . 2]" 2
110 1 11 PHE QD 1 26 LEU HB3 . . 5.500 4.656 4.015 5.222 . 0 0 "[ . 1 . 2]" 2
111 1 11 PHE QD 1 22 GLU HA . . 4.470 3.711 2.964 4.434 . 0 0 "[ . 1 . 2]" 2
112 1 10 ALA MB 1 11 PHE QD . . 4.230 3.442 2.128 4.235 0.005 15 0 "[ . 1 . 2]" 2
113 1 20 PHE QE 1 29 HIS HB3 . . 4.480 3.338 2.206 3.831 . 0 0 "[ . 1 . 2]" 2
114 1 18 CYS HB3 1 20 PHE QE . . 4.290 2.703 2.019 3.352 . 0 0 "[ . 1 . 2]" 2
115 1 18 CYS HB3 1 20 PHE HZ . . 4.660 2.996 2.119 3.932 . 0 0 "[ . 1 . 2]" 2
116 1 20 PHE HZ 1 29 HIS HD2 . . 5.100 3.880 2.589 4.803 . 0 0 "[ . 1 . 2]" 2
117 1 29 HIS HD2 1 34 HIS HD2 . . 4.030 3.306 2.755 3.770 . 0 0 "[ . 1 . 2]" 2
118 1 30 THR HA 1 34 HIS HD2 . . 3.360 2.152 1.999 2.818 . 0 0 "[ . 1 . 2]" 2
119 1 30 THR MG 1 34 HIS HD2 . . 4.040 2.677 1.992 4.038 . 0 0 "[ . 1 . 2]" 2
120 1 33 THR MG 1 34 HIS HD2 . . 4.640 3.815 2.442 4.619 . 0 0 "[ . 1 . 2]" 2
121 1 20 PHE QE 1 29 HIS HD2 . . 4.650 3.814 3.220 4.305 . 0 0 "[ . 1 . 2]" 2
122 1 29 HIS HD2 1 30 THR H . . 4.720 2.732 2.053 3.278 . 0 0 "[ . 1 . 2]" 2
123 1 20 PHE HB3 1 26 LEU H . . 4.610 3.471 2.603 4.161 . 0 0 "[ . 1 . 2]" 2
124 1 20 PHE HB3 1 25 SER HB2 . . 3.920 3.121 2.072 3.916 . 0 0 "[ . 1 . 2]" 2
125 1 20 PHE HB3 1 26 LEU HB2 . . 4.540 3.733 3.097 4.303 . 0 0 "[ . 1 . 2]" 2
126 1 11 PHE HB2 1 20 PHE HB2 . . 4.270 2.669 2.024 3.157 . 0 0 "[ . 1 . 2]" 2
127 1 20 PHE HB2 1 26 LEU HB2 . . 4.060 2.863 2.196 3.203 . 0 0 "[ . 1 . 2]" 2
128 1 20 PHE HB2 1 26 LEU H . . 4.660 3.794 3.084 4.334 . 0 0 "[ . 1 . 2]" 2
129 1 11 PHE HB3 1 20 PHE HB2 . . 4.270 3.812 3.022 4.265 . 0 0 "[ . 1 . 2]" 2
130 1 20 PHE HB3 1 25 SER HB3 . . 3.920 2.611 2.035 3.558 . 0 0 "[ . 1 . 2]" 2
131 1 22 GLU QG 1 24 ALA MB . . 5.410 3.241 2.261 4.875 . 0 0 "[ . 1 . 2]" 2
132 1 28 ARG HA 1 31 LEU HB3 . . 4.420 3.557 2.424 4.405 . 0 0 "[ . 1 . 2]" 2
133 1 28 ARG HA 1 31 LEU HB2 . . 4.420 3.247 2.535 4.420 . 0 0 "[ . 1 . 2]" 2
134 1 29 HIS HD2 1 30 THR HA . . 4.260 2.686 2.268 3.104 . 0 0 "[ . 1 . 2]" 2
135 1 12 PHE H 1 12 PHE HB3 . . 3.960 3.143 2.306 3.793 . 0 0 "[ . 1 . 2]" 2
136 1 12 PHE HB2 1 13 CYS H . . 4.700 3.409 2.721 4.469 . 0 0 "[ . 1 . 2]" 2
137 1 20 PHE QD 1 26 LEU HB3 . . 4.490 4.362 3.861 4.490 0.000 18 0 "[ . 1 . 2]" 2
138 1 23 GLU HA 1 26 LEU HB3 . . 3.720 3.066 2.444 3.451 . 0 0 "[ . 1 . 2]" 2
139 1 11 PHE HB3 1 26 LEU HB2 . . 4.460 3.201 2.409 3.992 . 0 0 "[ . 1 . 2]" 2
140 1 11 PHE HB2 1 26 LEU HB2 . . 4.460 3.432 2.497 3.916 . 0 0 "[ . 1 . 2]" 2
141 1 11 PHE HB3 1 12 PHE H . . 4.950 3.628 2.842 4.465 . 0 0 "[ . 1 . 2]" 2
142 1 11 PHE HB3 1 26 LEU HB3 . . 4.800 3.684 3.156 4.125 . 0 0 "[ . 1 . 2]" 2
143 1 11 PHE HB2 1 12 PHE H . . 4.950 4.284 3.907 4.490 . 0 0 "[ . 1 . 2]" 2
144 1 11 PHE HB2 1 26 LEU HB3 . . 4.800 4.324 3.436 4.780 . 0 0 "[ . 1 . 2]" 2
145 1 14 ASN QB 1 15 GLU H . . 4.660 2.538 2.170 3.315 . 0 0 "[ . 1 . 2]" 2
146 1 14 ASN QB 1 15 GLU QG . . 4.390 3.548 2.912 4.380 . 0 0 "[ . 1 . 2]" 2
147 1 32 GLN QB 1 33 THR HA . . 4.770 3.914 3.724 4.361 . 0 0 "[ . 1 . 2]" 2
148 1 33 THR HA 1 33 THR MG . . 3.280 2.461 2.163 3.206 . 0 0 "[ . 1 . 2]" 2
149 1 23 GLU QG 1 27 LYS QE . . 4.250 3.235 1.990 4.179 . 0 0 "[ . 1 . 2]" 2
150 1 15 GLU H 1 15 GLU QG . . 4.210 2.259 1.889 2.767 . 0 0 "[ . 1 . 2]" 2
151 1 25 SER HA 1 28 ARG HB2 . . 4.140 3.859 2.727 4.137 . 0 0 "[ . 1 . 2]" 2
152 1 22 GLU QG 1 25 SER H . . 4.790 3.680 2.126 4.774 . 0 0 "[ . 1 . 2]" 2
153 1 27 LYS HA 1 30 THR HB . . 3.720 3.328 2.914 3.706 . 0 0 "[ . 1 . 2]" 2
154 1 29 HIS HA 1 32 GLN QB . . 3.860 2.834 2.047 3.494 . 0 0 "[ . 1 . 2]" 2
155 1 29 HIS HA 1 33 THR H . . 4.940 3.187 2.813 4.255 . 0 0 "[ . 1 . 2]" 2
156 1 28 ARG HA 1 28 ARG HD2 . . 5.400 3.839 2.072 4.807 . 0 0 "[ . 1 . 2]" 2
157 1 28 ARG HA 1 28 ARG HD3 . . 5.400 3.904 2.106 4.767 . 0 0 "[ . 1 . 2]" 2
158 1 27 LYS HA 1 27 LYS QD . . 4.410 3.542 2.374 4.364 . 0 0 "[ . 1 . 2]" 2
159 1 28 ARG HA 1 28 ARG HG2 . . 4.090 3.193 2.286 3.881 . 0 0 "[ . 1 . 2]" 2
160 1 11 PHE QD 1 23 GLU HA . . 4.430 3.248 2.477 3.675 . 0 0 "[ . 1 . 2]" 2
161 1 23 GLU HA 1 23 GLU QG . . 3.790 2.789 2.259 3.403 . 0 0 "[ . 1 . 2]" 2
162 1 23 GLU HA 1 26 LEU HB2 . . 4.210 3.820 3.352 4.197 . 0 0 "[ . 1 . 2]" 2
163 1 31 LEU HA 1 31 LEU HG . . 3.930 3.043 2.308 3.759 . 0 0 "[ . 1 . 2]" 2
164 1 30 THR MG 1 31 LEU HA . . 4.640 3.624 2.747 4.247 . 0 0 "[ . 1 . 2]" 2
165 1 26 LEU HA 1 30 THR H . . 4.670 4.071 3.663 4.431 . 0 0 "[ . 1 . 2]" 2
166 1 20 PHE QD 1 26 LEU HA . . 3.940 3.219 2.571 3.685 . 0 0 "[ . 1 . 2]" 2
167 1 20 PHE QE 1 26 LEU HA . . 4.210 3.232 2.490 3.754 . 0 0 "[ . 1 . 2]" 2
168 1 26 LEU HA 1 29 HIS HB2 . . 4.080 3.757 3.291 4.077 . 0 0 "[ . 1 . 2]" 2
169 1 26 LEU HA 1 29 HIS HB3 . . 4.080 2.456 2.165 2.829 . 0 0 "[ . 1 . 2]" 2
170 1 15 GLU HA 1 15 GLU QG . . 3.800 2.752 2.333 3.438 . 0 0 "[ . 1 . 2]" 2
171 1 16 CYS HB3 1 34 HIS HE1 . . 4.060 2.303 2.021 2.934 . 0 0 "[ . 1 . 2]" 2
172 1 16 CYS HB2 1 17 ASP H . . 3.870 2.307 2.186 2.480 . 0 0 "[ . 1 . 2]" 2
173 1 25 SER HA 1 28 ARG HB3 . . 4.140 3.371 2.809 4.139 . 0 0 "[ . 1 . 2]" 2
174 1 28 ARG H 1 28 ARG HB3 . . 3.970 2.737 2.358 3.534 . 0 0 "[ . 1 . 2]" 2
175 1 24 ALA HA 1 27 LYS H . . 4.230 3.679 3.158 4.015 . 0 0 "[ . 1 . 2]" 2
176 1 24 ALA HA 1 27 LYS QB . . 3.310 2.806 2.471 3.308 . 0 0 "[ . 1 . 2]" 2
177 1 13 CYS HB3 1 15 GLU H . . 4.890 4.532 3.290 4.826 . 0 0 "[ . 1 . 2]" 2
178 1 13 CYS HB3 1 29 HIS HD2 . . 4.890 4.679 4.473 4.871 . 0 0 "[ . 1 . 2]" 2
179 1 13 CYS HB3 1 18 CYS HB2 . . 4.810 3.356 2.532 4.796 . 0 0 "[ . 1 . 2]" 2
180 1 13 CYS HB3 1 20 PHE QE . . 4.420 3.798 3.089 4.374 . 0 0 "[ . 1 . 2]" 2
181 1 13 CYS HB2 1 29 HIS HD2 . . 3.810 3.449 3.107 3.727 . 0 0 "[ . 1 . 2]" 2
182 1 13 CYS HB2 1 20 PHE QE . . 3.800 2.483 2.003 3.130 . 0 0 "[ . 1 . 2]" 2
183 1 13 CYS HB2 1 16 CYS H . . 4.830 4.417 4.046 4.714 . 0 0 "[ . 1 . 2]" 2
184 1 24 ALA HA 1 28 ARG H . . 4.880 4.135 3.641 4.468 . 0 0 "[ . 1 . 2]" 2
185 1 30 THR MG 1 34 HIS HB2 . . 4.510 2.485 1.993 3.297 . 0 0 "[ . 1 . 2]" 2
186 1 18 CYS HB2 1 19 ARG H . . 4.560 3.974 3.455 4.524 . 0 0 "[ . 1 . 2]" 2
187 1 18 CYS HB2 1 20 PHE QE . . 4.290 3.502 2.584 4.148 . 0 0 "[ . 1 . 2]" 2
188 1 18 CYS HB2 1 20 PHE HZ . . 4.660 3.790 2.795 4.599 . 0 0 "[ . 1 . 2]" 2
189 1 24 ALA HA 1 27 LYS QD . . 4.350 3.387 2.145 4.333 . 0 0 "[ . 1 . 2]" 2
190 1 37 LYS HA 1 37 LYS QD . . 4.740 3.497 2.097 4.466 . 0 0 "[ . 1 . 2]" 2
191 1 20 PHE QE 1 29 HIS HB2 . . 4.480 3.009 2.180 3.841 . 0 0 "[ . 1 . 2]" 2
192 1 28 ARG HA 1 28 ARG HG3 . . 4.090 2.722 2.228 3.574 . 0 0 "[ . 1 . 2]" 2
193 1 28 ARG HA 1 31 LEU HG . . 5.350 4.549 2.002 5.305 . 0 0 "[ . 1 . 2]" 2
194 1 31 LEU H 1 31 LEU HG . . 4.340 3.795 2.595 4.344 0.004 18 0 "[ . 1 . 2]" 2
195 1 19 ARG H 1 19 ARG HG2 . . 4.640 3.499 2.095 4.576 . 0 0 "[ . 1 . 2]" 2
196 1 27 LYS H 1 27 LYS HG2 . . 4.550 3.543 2.031 4.365 . 0 0 "[ . 1 . 2]" 2
197 1 39 GLY HA2 1 40 PRO QD . . 3.840 2.611 1.960 3.456 . 0 0 "[ . 1 . 2]" 2
198 1 39 GLY HA3 1 40 PRO QD . . 3.840 2.396 1.957 3.410 . 0 0 "[ . 1 . 2]" 2
199 1 29 HIS HD2 1 30 THR MG . . 4.280 3.983 3.342 4.277 . 0 0 "[ . 1 . 2]" 2
200 1 27 LYS HA 1 30 THR MG . . 4.890 4.395 2.305 4.874 . 0 0 "[ . 1 . 2]" 2
201 1 30 THR HA 1 30 THR MG . . 3.510 2.406 2.128 3.162 . 0 0 "[ . 1 . 2]" 2
202 1 30 THR MG 1 34 HIS HB3 . . 4.510 3.728 2.927 4.512 0.002 18 0 "[ . 1 . 2]" 2
203 1 12 PHE HA 1 13 CYS HB2 . . 4.910 4.476 4.251 4.672 . 0 0 "[ . 1 . 2]" 2
204 1 13 CYS HB2 1 18 CYS HB2 . . 4.930 3.534 2.366 4.816 . 0 0 "[ . 1 . 2]" 2
205 1 12 PHE HA 1 13 CYS HB3 . . 5.440 4.765 4.497 5.102 . 0 0 "[ . 1 . 2]" 2
206 1 13 CYS HB3 1 16 CYS HA . . 5.500 4.938 4.141 5.464 . 0 0 "[ . 1 . 2]" 2
207 1 13 CYS HB2 1 18 CYS HB3 . . 4.930 3.685 2.827 4.750 . 0 0 "[ . 1 . 2]" 2
208 1 13 CYS HB3 1 18 CYS HB3 . . 4.810 4.003 2.978 4.772 . 0 0 "[ . 1 . 2]" 2
209 1 11 PHE H 1 11 PHE QB . . 3.330 2.643 2.375 2.976 . 0 0 "[ . 1 . 2]" 2
210 1 11 PHE HA 1 26 LEU QD . . 4.510 3.541 2.479 4.316 . 0 0 "[ . 1 . 2]" 2
211 1 11 PHE QB 1 12 PHE H . . 4.220 3.425 2.777 3.894 . 0 0 "[ . 1 . 2]" 2
212 1 11 PHE QB 1 20 PHE H . . 4.290 3.657 3.185 4.255 . 0 0 "[ . 1 . 2]" 2
213 1 11 PHE QB 1 20 PHE HB2 . . 3.610 2.610 1.995 3.065 . 0 0 "[ . 1 . 2]" 2
214 1 11 PHE QB 1 20 PHE HB3 . . 4.280 3.987 3.394 4.259 . 0 0 "[ . 1 . 2]" 2
215 1 11 PHE QB 1 20 PHE QD . . 4.660 3.428 1.974 4.296 . 0 0 "[ . 1 . 2]" 2
216 1 11 PHE QB 1 26 LEU HB2 . . 3.790 2.897 2.352 3.425 . 0 0 "[ . 1 . 2]" 2
217 1 11 PHE QB 1 26 LEU HB3 . . 4.050 3.466 3.071 3.866 . 0 0 "[ . 1 . 2]" 2
218 1 11 PHE QB 1 26 LEU QD . . 3.150 2.147 1.706 2.832 . 0 0 "[ . 1 . 2]" 2
219 1 11 PHE QD 1 26 LEU QD . . 3.980 3.234 2.336 3.843 . 0 0 "[ . 1 . 2]" 2
220 1 11 PHE QE 1 23 GLU QB . . 4.290 2.912 2.170 3.666 . 0 0 "[ . 1 . 2]" 2
221 1 11 PHE QE 1 26 LEU QD . . 5.440 4.743 4.001 5.264 . 0 0 "[ . 1 . 2]" 2
222 1 11 PHE HZ 1 23 GLU QB . . 4.530 3.255 2.470 3.970 . 0 0 "[ . 1 . 2]" 2
223 1 12 PHE H 1 12 PHE QB . . 3.250 2.764 2.190 3.146 . 0 0 "[ . 1 . 2]" 2
224 1 12 PHE H 1 26 LEU QD . . 4.310 3.482 2.773 4.171 . 0 0 "[ . 1 . 2]" 2
225 1 12 PHE QB 1 13 CYS H . . 3.880 3.078 2.667 3.731 . 0 0 "[ . 1 . 2]" 2
226 1 13 CYS H 1 26 LEU QD . . 4.570 3.028 2.373 3.695 . 0 0 "[ . 1 . 2]" 2
227 1 13 CYS HA 1 26 LEU QD . . 3.530 2.179 1.794 2.572 . 0 0 "[ . 1 . 2]" 2
228 1 13 CYS HB2 1 18 CYS QB . . 4.150 2.997 2.340 3.560 . 0 0 "[ . 1 . 2]" 2
229 1 13 CYS HB2 1 26 LEU QD . . 3.670 2.703 1.977 3.368 . 0 0 "[ . 1 . 2]" 2
230 1 13 CYS HB3 1 26 LEU QD . . 4.480 3.849 3.266 4.364 . 0 0 "[ . 1 . 2]" 2
231 1 15 GLU QB 1 16 CYS H . . 3.920 2.439 1.940 3.667 . 0 0 "[ . 1 . 2]" 2
232 1 16 CYS QB 1 17 ASP H . . 3.310 2.287 2.170 2.452 . 0 0 "[ . 1 . 2]" 2
233 1 16 CYS QB 1 34 HIS HE1 . . 3.410 2.281 2.007 2.868 . 0 0 "[ . 1 . 2]" 2
234 1 18 CYS QB 1 19 ARG H . . 3.760 2.946 2.050 3.750 . 0 0 "[ . 1 . 2]" 2
235 1 18 CYS QB 1 20 PHE QE . . 3.730 2.550 2.011 2.984 . 0 0 "[ . 1 . 2]" 2
236 1 18 CYS QB 1 20 PHE HZ . . 3.900 2.868 2.100 3.710 . 0 0 "[ . 1 . 2]" 2
237 1 19 ARG QB 1 19 ARG QD . . 3.250 2.236 2.068 2.555 . 0 0 "[ . 1 . 2]" 2
238 1 19 ARG QB 1 20 PHE H . . 3.850 3.001 2.478 3.627 . 0 0 "[ . 1 . 2]" 2
239 1 19 ARG QG 1 20 PHE H . . 4.940 3.439 1.913 4.505 . 0 0 "[ . 1 . 2]" 2
240 1 20 PHE HB2 1 25 SER QB . . 4.460 3.624 2.946 4.073 . 0 0 "[ . 1 . 2]" 2
241 1 20 PHE HB3 1 25 SER QB . . 3.440 2.313 1.899 2.681 . 0 0 "[ . 1 . 2]" 2
242 1 20 PHE QD 1 25 SER QB . . 3.490 2.595 2.060 3.048 . 0 0 "[ . 1 . 2]" 2
243 1 20 PHE QD 1 26 LEU QD . . 3.650 2.448 2.016 3.052 . 0 0 "[ . 1 . 2]" 2
244 1 20 PHE QD 1 29 HIS QB . . 4.890 4.043 3.164 4.361 . 0 0 "[ . 1 . 2]" 2
245 1 20 PHE QE 1 25 SER QB . . 5.000 4.101 3.372 4.394 . 0 0 "[ . 1 . 2]" 2
246 1 20 PHE QE 1 26 LEU QD . . 3.780 2.550 2.011 3.354 . 0 0 "[ . 1 . 2]" 2
247 1 20 PHE QE 1 29 HIS QB . . 3.870 2.780 1.991 3.417 . 0 0 "[ . 1 . 2]" 2
248 1 20 PHE HZ 1 29 HIS QB . . 3.870 2.829 2.249 3.489 . 0 0 "[ . 1 . 2]" 2
249 1 21 SER QB 1 22 GLU H . . 4.390 3.083 2.380 4.058 . 0 0 "[ . 1 . 2]" 2
250 1 22 GLU H 1 22 GLU QB . . 3.670 2.644 2.308 3.352 . 0 0 "[ . 1 . 2]" 2
251 1 22 GLU H 1 25 SER QB . . 4.640 3.171 2.230 4.059 . 0 0 "[ . 1 . 2]" 2
252 1 22 GLU QB 1 23 GLU H . . 3.950 3.190 2.349 3.866 . 0 0 "[ . 1 . 2]" 2
253 1 22 GLU QB 1 24 ALA H . . 5.340 3.225 2.162 4.122 . 0 0 "[ . 1 . 2]" 2
254 1 22 GLU QB 1 24 ALA MB . . 5.080 3.233 2.830 3.888 . 0 0 "[ . 1 . 2]" 2
255 1 22 GLU QB 1 25 SER H . . 3.890 2.731 2.412 3.384 . 0 0 "[ . 1 . 2]" 2
256 1 23 GLU H 1 23 GLU QB . . 3.190 2.299 2.164 2.538 . 0 0 "[ . 1 . 2]" 2
257 1 23 GLU HA 1 26 LEU QD . . 4.390 3.420 2.650 3.905 . 0 0 "[ . 1 . 2]" 2
258 1 23 GLU QB 1 24 ALA H . . 4.210 2.787 2.268 3.772 . 0 0 "[ . 1 . 2]" 2
259 1 23 GLU QG 1 27 LYS QG . . 4.780 3.621 2.250 4.779 . 0 0 "[ . 1 . 2]" 2
260 1 25 SER H 1 25 SER QB . . 3.350 2.287 2.140 2.736 . 0 0 "[ . 1 . 2]" 2
261 1 25 SER QB 1 26 LEU H . . 3.800 2.518 2.259 3.439 . 0 0 "[ . 1 . 2]" 2
262 1 26 LEU H 1 26 LEU QD . . 4.540 3.708 3.643 3.750 . 0 0 "[ . 1 . 2]" 2
263 1 26 LEU HA 1 26 LEU QD . . 3.360 2.436 2.055 3.043 . 0 0 "[ . 1 . 2]" 2
264 1 26 LEU HA 1 29 HIS QB . . 3.310 2.425 2.142 2.779 . 0 0 "[ . 1 . 2]" 2
265 1 26 LEU HB3 1 27 LYS QG . . 5.160 4.069 3.412 5.154 . 0 0 "[ . 1 . 2]" 2
266 1 26 LEU QD 1 29 HIS QB . . 4.320 3.425 2.794 3.876 . 0 0 "[ . 1 . 2]" 2
267 1 26 LEU QD 1 29 HIS HD2 . . 3.800 3.180 2.362 3.768 . 0 0 "[ . 1 . 2]" 2
268 1 27 LYS H 1 27 LYS QG . . 3.690 2.728 2.010 3.710 0.020 17 0 "[ . 1 . 2]" 2
269 1 27 LYS HA 1 27 LYS QG . . 3.450 2.374 2.151 3.270 . 0 0 "[ . 1 . 2]" 2
270 1 27 LYS QG 1 28 ARG H . . 5.050 4.062 1.816 4.430 . 0 0 "[ . 1 . 2]" 2
271 1 28 ARG H 1 28 ARG QB . . 3.310 2.210 2.146 2.257 . 0 0 "[ . 1 . 2]" 2
272 1 28 ARG H 1 28 ARG QG . . 4.390 3.932 3.397 4.056 . 0 0 "[ . 1 . 2]" 2
273 1 28 ARG HA 1 28 ARG QG . . 3.480 2.485 2.188 2.968 . 0 0 "[ . 1 . 2]" 2
274 1 28 ARG HA 1 28 ARG QD . . 4.590 3.281 2.053 4.188 . 0 0 "[ . 1 . 2]" 2
275 1 28 ARG HA 1 31 LEU QB . . 3.740 2.676 2.377 3.245 . 0 0 "[ . 1 . 2]" 2
276 1 28 ARG HA 1 31 LEU QD . . 4.020 2.957 1.889 3.912 . 0 0 "[ . 1 . 2]" 2
277 1 28 ARG QB 1 28 ARG QD . . 3.290 2.272 2.034 2.679 . 0 0 "[ . 1 . 2]" 2
278 1 28 ARG QB 1 29 HIS H . . 3.520 2.447 2.254 2.916 . 0 0 "[ . 1 . 2]" 2
279 1 29 HIS H 1 29 HIS QB . . 2.870 2.180 2.142 2.233 . 0 0 "[ . 1 . 2]" 2
280 1 29 HIS QB 1 30 THR H . . 3.390 2.623 2.344 2.868 . 0 0 "[ . 1 . 2]" 2
281 1 30 THR HA 1 34 HIS QB . . 3.950 2.936 2.241 3.422 . 0 0 "[ . 1 . 2]" 2
282 1 30 THR MG 1 34 HIS QB . . 3.690 2.448 1.977 3.220 . 0 0 "[ . 1 . 2]" 2
283 1 31 LEU H 1 31 LEU QB . . 3.080 2.195 2.142 2.319 . 0 0 "[ . 1 . 2]" 2
284 1 31 LEU HA 1 31 LEU QD . . 3.320 2.366 1.901 3.221 . 0 0 "[ . 1 . 2]" 2
285 1 31 LEU QB 1 32 GLN H . . 3.550 2.694 2.264 3.466 . 0 0 "[ . 1 . 2]" 2
286 1 32 GLN H 1 32 GLN QG . . 4.110 3.557 2.330 4.091 . 0 0 "[ . 1 . 2]" 2
287 1 32 GLN HA 1 32 GLN QG . . 3.560 2.609 2.225 2.940 . 0 0 "[ . 1 . 2]" 2
288 1 32 GLN QG 1 33 THR H . . 5.230 3.652 3.152 4.167 . 0 0 "[ . 1 . 2]" 2
289 1 34 HIS H 1 34 HIS QB . . 3.590 2.635 2.511 2.747 . 0 0 "[ . 1 . 2]" 2
290 1 34 HIS QB 1 34 HIS HD2 . . 3.440 2.661 2.624 2.844 . 0 0 "[ . 1 . 2]" 2
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