NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509297 |
2ytm   |
10176 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ytm
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 6
_Distance_constraint_stats_list.Viol_total 0.043
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0004
_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 0.001 19 0 "[ . 1 . 2]"
1 18 CYS 0.001 0.001 10 0 "[ . 1 . 2]"
1 31 HIS 0.001 0.001 19 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 18 0 "[ . 1 . 2]"
2 1 ZN 0.000 0.000 3 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 2.319 2.191 2.389 . 0 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.415 3.284 3.494 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.244 2.190 2.330 . 0 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.464 3.361 3.510 0.000 3 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.052 1.918 2.100 0.000 14 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.034 1.910 2.100 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.853 3.561 3.961 0.001 10 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.507 3.320 3.721 0.001 19 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.526 3.334 3.720 . 18 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.464 3.322 3.718 . 0 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.549 3.348 3.716 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.226 3.011 3.597 . 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 212
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 3.803
_Distance_constraint_stats_list.Viol_max 0.034
_Distance_constraint_stats_list.Viol_rms 0.0008
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0070
_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 0.015 0.015 20 0 "[ . 1 . 2]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 TYR 0.015 0.015 20 0 "[ . 1 . 2]"
1 14 LYS 0.007 0.003 10 0 "[ . 1 . 2]"
1 15 CYS 0.006 0.003 10 0 "[ . 1 . 2]"
1 16 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.032 0.015 16 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 10 0 "[ . 1 . 2]"
1 20 LYS 0.005 0.005 15 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 19 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 CYS 0.000 0.000 19 0 "[ . 1 . 2]"
1 29 THR 0.009 0.005 18 0 "[ . 1 . 2]"
1 30 GLN 0.091 0.034 19 0 "[ . 1 . 2]"
1 31 HIS 0.005 0.005 15 0 "[ . 1 . 2]"
1 32 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ARG 0.037 0.018 18 0 "[ . 1 . 2]"
1 34 LEU 0.005 0.005 18 0 "[ . 1 . 2]"
1 35 HIS 0.001 0.001 2 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ARG 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 16 MET H 1 17 GLU H . . 4.030 2.337 2.152 2.634 . 0 0 "[ . 1 . 2]" 2
2 1 17 GLU H 1 18 CYS H . . 3.440 2.844 2.231 3.207 . 0 0 "[ . 1 . 2]" 2
3 1 17 GLU H 1 19 GLY H . . 4.460 4.117 3.493 4.448 . 0 0 "[ . 1 . 2]" 2
4 1 16 MET QB 1 17 GLU H . . 4.210 3.117 2.552 3.942 . 0 0 "[ . 1 . 2]" 2
5 1 17 GLU H 1 17 GLU HG3 . . 4.840 3.862 2.263 4.606 . 0 0 "[ . 1 . 2]" 2
6 1 17 GLU H 1 17 GLU HB2 . . 3.920 2.447 2.166 2.816 . 0 0 "[ . 1 . 2]" 2
7 1 23 GLY H 1 24 ASP H . . 4.940 2.545 1.982 3.369 . 0 0 "[ . 1 . 2]" 2
8 1 24 ASP H 1 24 ASP QB . . 3.750 2.609 2.260 3.314 . 0 0 "[ . 1 . 2]" 2
9 1 29 THR HB 1 30 GLN H . . 3.680 3.021 2.028 3.685 0.005 18 0 "[ . 1 . 2]" 2
10 1 30 GLN H 1 30 GLN HG3 . . 4.500 3.773 2.228 4.481 . 0 0 "[ . 1 . 2]" 2
11 1 30 GLN H 1 30 GLN QB . . 3.250 2.285 2.120 2.517 . 0 0 "[ . 1 . 2]" 2
12 1 29 THR H 1 30 GLN H . . 3.680 2.910 2.467 3.259 . 0 0 "[ . 1 . 2]" 2
13 1 29 THR MG 1 30 GLN H . . 4.420 3.251 1.851 4.082 . 0 0 "[ . 1 . 2]" 2
14 1 15 CYS HB3 1 19 GLY H . . 4.720 2.536 1.900 3.138 . 0 0 "[ . 1 . 2]" 2
15 1 15 CYS HB2 1 19 GLY H . . 4.720 4.110 3.478 4.719 . 0 0 "[ . 1 . 2]" 2
16 1 24 ASP QB 1 25 ASN H . . 4.750 3.169 2.494 3.778 . 0 0 "[ . 1 . 2]" 2
17 1 15 CYS H 1 20 LYS H . . 4.400 3.149 1.944 4.283 . 0 0 "[ . 1 . 2]" 2
18 1 15 CYS H 1 22 PHE QE . . 4.710 3.632 2.342 4.678 . 0 0 "[ . 1 . 2]" 2
19 1 14 LYS HA 1 15 CYS H . . 3.210 2.295 2.141 2.463 . 0 0 "[ . 1 . 2]" 2
20 1 15 CYS H 1 15 CYS HB3 . . 3.700 2.565 2.402 2.827 . 0 0 "[ . 1 . 2]" 2
21 1 15 CYS H 1 15 CYS HB2 . . 3.700 2.528 2.270 2.728 . 0 0 "[ . 1 . 2]" 2
22 1 14 LYS QG 1 15 CYS H . . 4.530 3.019 2.155 3.968 . 0 0 "[ . 1 . 2]" 2
23 1 14 LYS QB 1 15 CYS H . . 4.300 3.137 2.343 3.904 . 0 0 "[ . 1 . 2]" 2
24 1 14 LYS H 1 15 CYS H . . 5.360 4.410 4.084 4.552 . 0 0 "[ . 1 . 2]" 2
25 1 20 LYS HA 1 21 ALA H . . 2.990 2.265 2.147 2.651 . 0 0 "[ . 1 . 2]" 2
26 1 14 LYS QD 1 21 ALA H . . 5.050 3.924 2.918 5.019 . 0 0 "[ . 1 . 2]" 2
27 1 20 LYS HB3 1 21 ALA H . . 5.230 3.433 1.923 4.197 . 0 0 "[ . 1 . 2]" 2
28 1 21 ALA H 1 21 ALA MB . . 3.310 2.252 2.104 2.656 . 0 0 "[ . 1 . 2]" 2
29 1 20 LYS HG3 1 21 ALA H . . 4.770 3.488 2.043 4.767 . 0 0 "[ . 1 . 2]" 2
30 1 13 TYR H 1 13 TYR QD . . 3.740 2.521 1.896 3.168 . 0 0 "[ . 1 . 2]" 2
31 1 12 PRO QD 1 13 TYR H . . 3.820 2.740 2.602 2.960 . 0 0 "[ . 1 . 2]" 2
32 1 13 TYR H 1 13 TYR HB2 . . 3.990 3.376 2.179 3.895 . 0 0 "[ . 1 . 2]" 2
33 1 13 TYR H 1 13 TYR HB3 . . 3.990 3.253 2.609 3.754 . 0 0 "[ . 1 . 2]" 2
34 1 27 SER H 1 28 CYS H . . 3.960 2.708 2.463 3.018 . 0 0 "[ . 1 . 2]" 2
35 1 26 SER QB 1 27 SER H . . 3.740 2.463 2.183 3.275 . 0 0 "[ . 1 . 2]" 2
36 1 31 HIS H 1 32 GLN H . . 3.720 2.858 2.353 3.099 . 0 0 "[ . 1 . 2]" 2
37 1 30 GLN H 1 31 HIS H . . 3.720 2.710 2.386 3.174 . 0 0 "[ . 1 . 2]" 2
38 1 31 HIS H 1 31 HIS HB2 . . 3.520 2.599 2.359 2.895 . 0 0 "[ . 1 . 2]" 2
39 1 31 HIS H 1 31 HIS HB3 . . 3.520 2.505 2.218 2.770 . 0 0 "[ . 1 . 2]" 2
40 1 30 GLN QB 1 31 HIS H . . 3.720 2.726 2.312 3.676 . 0 0 "[ . 1 . 2]" 2
41 1 28 CYS HA 1 31 HIS H . . 4.440 3.533 2.875 4.211 . 0 0 "[ . 1 . 2]" 2
42 1 34 LEU H 1 35 HIS H . . 3.710 2.710 2.317 3.087 . 0 0 "[ . 1 . 2]" 2
43 1 34 LEU H 1 34 LEU HG . . 3.700 2.731 1.952 3.705 0.005 18 0 "[ . 1 . 2]" 2
44 1 34 LEU H 1 34 LEU HB2 . . 4.110 2.916 2.217 3.614 . 0 0 "[ . 1 . 2]" 2
45 1 34 LEU H 1 34 LEU HB3 . . 4.110 2.972 2.183 3.594 . 0 0 "[ . 1 . 2]" 2
46 1 31 HIS HD2 1 32 GLN H . . 4.500 3.924 3.300 4.425 . 0 0 "[ . 1 . 2]" 2
47 1 32 GLN H 1 32 GLN HB2 . . 4.110 2.536 2.219 3.581 . 0 0 "[ . 1 . 2]" 2
48 1 32 GLN H 1 33 ARG H . . 3.660 2.724 2.310 3.071 . 0 0 "[ . 1 . 2]" 2
49 1 33 ARG H 1 34 LEU H . . 3.770 2.810 2.364 3.193 . 0 0 "[ . 1 . 2]" 2
50 1 22 PHE H 1 22 PHE QD . . 3.670 2.974 2.403 3.579 . 0 0 "[ . 1 . 2]" 2
51 1 21 ALA HA 1 22 PHE H . . 3.170 2.251 2.141 2.481 . 0 0 "[ . 1 . 2]" 2
52 1 15 CYS HB3 1 20 LYS H . . 4.330 2.261 1.903 2.797 . 0 0 "[ . 1 . 2]" 2
53 1 15 CYS HB2 1 20 LYS H . . 4.330 3.523 2.556 4.309 . 0 0 "[ . 1 . 2]" 2
54 1 20 LYS H 1 20 LYS HB3 . . 3.800 3.176 2.513 3.762 . 0 0 "[ . 1 . 2]" 2
55 1 21 ALA MB 1 22 PHE H . . 3.750 2.818 2.263 3.250 . 0 0 "[ . 1 . 2]" 2
56 1 20 LYS H 1 20 LYS HB2 . . 3.800 2.857 2.339 3.398 . 0 0 "[ . 1 . 2]" 2
57 1 32 GLN HB2 1 33 ARG H . . 4.800 3.470 2.531 4.270 . 0 0 "[ . 1 . 2]" 2
58 1 13 TYR H 1 14 LYS H . . 4.100 3.292 2.428 4.099 . 0 0 "[ . 1 . 2]" 2
59 1 13 TYR QD 1 14 LYS H . . 4.830 4.221 2.907 4.826 . 0 0 "[ . 1 . 2]" 2
60 1 14 LYS H 1 14 LYS QB . . 3.590 2.519 2.223 2.981 . 0 0 "[ . 1 . 2]" 2
61 1 14 LYS H 1 14 LYS QG . . 4.270 3.784 2.397 4.228 . 0 0 "[ . 1 . 2]" 2
62 1 27 SER HB2 1 28 CYS H . . 4.570 3.186 2.363 3.949 . 0 0 "[ . 1 . 2]" 2
63 1 27 SER HB3 1 28 CYS H . . 4.570 3.278 2.229 4.042 . 0 0 "[ . 1 . 2]" 2
64 1 28 CYS H 1 28 CYS HB3 . . 3.690 2.718 2.433 3.050 . 0 0 "[ . 1 . 2]" 2
65 1 28 CYS H 1 28 CYS HB2 . . 3.760 2.387 2.185 2.693 . 0 0 "[ . 1 . 2]" 2
66 1 28 CYS H 1 29 THR H . . 3.830 2.902 2.611 3.140 . 0 0 "[ . 1 . 2]" 2
67 1 28 CYS HB3 1 29 THR H . . 3.730 2.410 2.090 2.933 . 0 0 "[ . 1 . 2]" 2
68 1 28 CYS HB2 1 29 THR H . . 4.150 3.692 3.475 3.888 . 0 0 "[ . 1 . 2]" 2
69 1 29 THR H 1 29 THR MG . . 4.000 3.016 1.808 3.778 . 0 0 "[ . 1 . 2]" 2
70 1 18 CYS H 1 19 GLY H . . 3.190 2.119 1.978 2.330 . 0 0 "[ . 1 . 2]" 2
71 1 17 GLU HB2 1 18 CYS H . . 4.220 2.947 2.244 3.826 . 0 0 "[ . 1 . 2]" 2
72 1 17 GLU HB3 1 18 CYS H . . 4.220 2.767 1.930 3.749 . 0 0 "[ . 1 . 2]" 2
73 1 35 HIS H 1 36 THR H . . 4.910 2.626 2.389 2.751 . 0 0 "[ . 1 . 2]" 2
74 1 35 HIS H 1 35 HIS HD2 . . 4.640 3.752 2.431 4.494 . 0 0 "[ . 1 . 2]" 2
75 1 32 GLN HA 1 35 HIS H . . 4.630 3.488 2.820 4.171 . 0 0 "[ . 1 . 2]" 2
76 1 34 LEU HB2 1 35 HIS H . . 4.800 3.359 2.338 4.262 . 0 0 "[ . 1 . 2]" 2
77 1 34 LEU HB3 1 35 HIS H . . 4.800 3.680 2.968 3.959 . 0 0 "[ . 1 . 2]" 2
78 1 22 PHE HB2 1 28 CYS HB2 . . 4.440 3.122 2.138 3.802 . 0 0 "[ . 1 . 2]" 2
79 1 22 PHE HB3 1 28 CYS HB2 . . 4.440 3.753 2.530 4.350 . 0 0 "[ . 1 . 2]" 2
80 1 29 THR H 1 29 THR HB . . 3.810 2.953 2.251 3.631 . 0 0 "[ . 1 . 2]" 2
81 1 11 LYS QE 1 11 LYS HG3 . . 3.890 2.607 2.087 3.298 . 0 0 "[ . 1 . 2]" 2
82 1 11 LYS QE 1 11 LYS HG2 . . 3.890 2.642 2.221 3.497 . 0 0 "[ . 1 . 2]" 2
83 1 14 LYS QE 1 19 GLY HA3 . . 4.780 4.158 3.052 4.758 . 0 0 "[ . 1 . 2]" 2
84 1 14 LYS QE 1 19 GLY HA2 . . 4.780 3.627 2.571 4.736 . 0 0 "[ . 1 . 2]" 2
85 1 12 PRO QD 1 13 TYR QE . . 4.310 3.311 2.449 4.286 . 0 0 "[ . 1 . 2]" 2
86 1 18 CYS HB3 1 35 HIS HE1 . . 4.140 2.266 2.000 2.777 . 0 0 "[ . 1 . 2]" 2
87 1 18 CYS HB2 1 35 HIS HE1 . . 4.140 3.782 3.503 4.120 . 0 0 "[ . 1 . 2]" 2
88 1 22 PHE QD 1 28 CYS HA . . 4.210 3.550 2.750 4.210 0.000 19 0 "[ . 1 . 2]" 2
89 1 26 SER HA 1 28 CYS H . . 4.960 4.657 4.068 4.930 . 0 0 "[ . 1 . 2]" 2
90 1 28 CYS HA 1 31 HIS HB2 . . 4.520 3.370 2.388 3.955 . 0 0 "[ . 1 . 2]" 2
91 1 17 GLU H 1 17 GLU HG2 . . 4.840 3.842 2.022 4.607 . 0 0 "[ . 1 . 2]" 2
92 1 32 GLN H 1 32 GLN HG2 . . 4.690 3.855 2.343 4.625 . 0 0 "[ . 1 . 2]" 2
93 1 32 GLN H 1 32 GLN HG3 . . 4.690 3.779 2.279 4.579 . 0 0 "[ . 1 . 2]" 2
94 1 32 GLN HA 1 32 GLN HG3 . . 4.250 3.013 2.209 3.730 . 0 0 "[ . 1 . 2]" 2
95 1 20 LYS HD2 1 31 HIS HE1 . . 4.610 3.650 2.000 4.615 0.005 15 0 "[ . 1 . 2]" 2
96 1 20 LYS HD3 1 31 HIS HE1 . . 4.610 3.591 2.412 4.600 . 0 0 "[ . 1 . 2]" 2
97 1 30 GLN H 1 30 GLN HG2 . . 4.500 3.393 2.035 4.514 0.014 19 0 "[ . 1 . 2]" 2
98 1 20 LYS HB2 1 21 ALA H . . 5.230 4.097 3.378 4.431 . 0 0 "[ . 1 . 2]" 2
99 1 32 GLN HA 1 35 HIS HD2 . . 3.420 2.850 1.996 3.413 . 0 0 "[ . 1 . 2]" 2
100 1 32 GLN HA 1 32 GLN HG2 . . 4.250 2.999 2.193 4.240 . 0 0 "[ . 1 . 2]" 2
101 1 31 HIS HA 1 34 LEU H . . 4.840 3.694 3.149 4.242 . 0 0 "[ . 1 . 2]" 2
102 1 31 HIS HA 1 34 LEU HG . . 4.310 3.597 2.775 4.285 . 0 0 "[ . 1 . 2]" 2
103 1 18 CYS HA 1 35 HIS HE1 . . 5.280 4.336 3.468 5.204 . 0 0 "[ . 1 . 2]" 2
104 1 33 ARG HA 1 33 ARG QD . . 4.590 3.354 2.029 4.530 . 0 0 "[ . 1 . 2]" 2
105 1 16 MET ME 1 16 MET HG2 . . 3.420 2.623 1.988 3.372 . 0 0 "[ . 1 . 2]" 2
106 1 16 MET ME 1 16 MET HG3 . . 3.420 2.588 2.129 3.221 . 0 0 "[ . 1 . 2]" 2
107 1 15 CYS HB2 1 22 PHE QE . . 4.540 2.949 2.056 4.102 . 0 0 "[ . 1 . 2]" 2
108 1 34 LEU HA 1 34 LEU HG . . 4.130 3.294 2.500 3.742 . 0 0 "[ . 1 . 2]" 2
109 1 17 GLU H 1 17 GLU HB3 . . 3.920 3.167 2.391 3.696 . 0 0 "[ . 1 . 2]" 2
110 1 17 GLU HB3 1 35 HIS HD2 . . 4.880 3.880 3.010 4.881 0.001 2 0 "[ . 1 . 2]" 2
111 1 17 GLU HB2 1 35 HIS HD2 . . 4.880 3.706 2.418 4.712 . 0 0 "[ . 1 . 2]" 2
112 1 25 ASN HA 1 28 CYS H . . 4.260 3.281 2.971 3.603 . 0 0 "[ . 1 . 2]" 2
113 1 25 ASN HA 1 28 CYS HB3 . . 3.850 2.766 2.170 3.313 . 0 0 "[ . 1 . 2]" 2
114 1 24 ASP QB 1 25 ASN HA . . 5.130 4.751 4.413 5.093 . 0 0 "[ . 1 . 2]" 2
115 1 25 ASN HA 1 28 CYS HA . . 5.500 5.079 4.539 5.444 . 0 0 "[ . 1 . 2]" 2
116 1 25 ASN HA 1 28 CYS HB2 . . 4.430 2.920 2.242 3.543 . 0 0 "[ . 1 . 2]" 2
117 1 13 TYR HA 1 13 TYR QD . . 3.790 3.365 2.396 3.738 . 0 0 "[ . 1 . 2]" 2
118 1 12 PRO QD 1 13 TYR QD . . 3.790 3.372 2.642 3.789 . 0 0 "[ . 1 . 2]" 2
119 1 32 GLN H 1 32 GLN HB3 . . 4.110 2.949 2.258 3.597 . 0 0 "[ . 1 . 2]" 2
120 1 32 GLN HB3 1 33 ARG H . . 4.800 3.071 1.935 4.058 . 0 0 "[ . 1 . 2]" 2
121 1 21 ALA HA 1 22 PHE QD . . 4.050 3.415 2.793 4.048 . 0 0 "[ . 1 . 2]" 2
122 1 22 PHE QD 1 27 SER HB2 . . 5.110 3.624 2.404 4.977 . 0 0 "[ . 1 . 2]" 2
123 1 22 PHE QD 1 27 SER HB3 . . 5.110 3.538 2.084 4.975 . 0 0 "[ . 1 . 2]" 2
124 1 22 PHE QD 1 28 CYS HB2 . . 4.320 3.755 3.059 4.222 . 0 0 "[ . 1 . 2]" 2
125 1 22 PHE QE 1 31 HIS HB3 . . 4.560 3.700 3.052 4.280 . 0 0 "[ . 1 . 2]" 2
126 1 22 PHE HA 1 22 PHE QD . . 4.000 2.942 2.700 3.155 . 0 0 "[ . 1 . 2]" 2
127 1 28 CYS HA 1 31 HIS HB3 . . 4.520 2.762 2.041 3.784 . 0 0 "[ . 1 . 2]" 2
128 1 33 ARG H 1 33 ARG HG3 . . 4.700 3.657 2.249 4.446 . 0 0 "[ . 1 . 2]" 2
129 1 33 ARG H 1 33 ARG HG2 . . 4.700 3.441 2.040 4.641 . 0 0 "[ . 1 . 2]" 2
130 1 15 CYS HB3 1 22 PHE QE . . 4.540 3.603 2.203 4.529 . 0 0 "[ . 1 . 2]" 2
131 1 22 PHE QE 1 31 HIS HB2 . . 4.560 2.959 2.112 3.692 . 0 0 "[ . 1 . 2]" 2
132 1 20 LYS HB3 1 22 PHE QE . . 4.540 2.681 2.078 3.739 . 0 0 "[ . 1 . 2]" 2
133 1 20 LYS HB2 1 22 PHE QE . . 4.540 3.546 2.011 4.514 . 0 0 "[ . 1 . 2]" 2
134 1 20 LYS HG2 1 21 ALA H . . 4.770 3.249 2.088 4.397 . 0 0 "[ . 1 . 2]" 2
135 1 34 LEU HA 1 34 LEU MD1 . . 4.640 3.523 2.363 3.939 . 0 0 "[ . 1 . 2]" 2
136 1 22 PHE HZ 1 31 HIS HB2 . . 4.410 3.154 2.113 4.224 . 0 0 "[ . 1 . 2]" 2
137 1 14 LYS QD 1 21 ALA HA . . 4.790 2.794 2.037 4.065 . 0 0 "[ . 1 . 2]" 2
138 1 22 PHE HZ 1 31 HIS HB3 . . 4.410 3.770 3.092 4.405 . 0 0 "[ . 1 . 2]" 2
139 1 11 LYS HA 1 12 PRO QD . . 3.070 2.046 1.963 2.285 . 0 0 "[ . 1 . 2]" 2
140 1 31 HIS HD2 1 32 GLN HA . . 4.040 3.627 2.852 4.040 . 0 0 "[ . 1 . 2]" 2
141 1 34 LEU HA 1 34 LEU MD2 . . 4.640 3.122 1.998 4.133 . 0 0 "[ . 1 . 2]" 2
142 1 20 LYS HA 1 21 ALA MB . . 4.420 3.922 3.773 3.992 . 0 0 "[ . 1 . 2]" 2
143 1 14 LYS QE 1 21 ALA MB . . 4.500 3.329 2.042 4.154 . 0 0 "[ . 1 . 2]" 2
144 1 14 LYS QD 1 21 ALA MB . . 3.470 2.820 2.002 3.461 . 0 0 "[ . 1 . 2]" 2
145 1 36 THR HA 1 36 THR MG . . 3.590 2.612 2.087 3.206 . 0 0 "[ . 1 . 2]" 2
146 1 29 THR HA 1 29 THR MG . . 3.370 2.452 2.134 3.172 . 0 0 "[ . 1 . 2]" 2
147 1 11 LYS HA 1 11 LYS QG . . 3.680 2.696 2.146 3.443 . 0 0 "[ . 1 . 2]" 2
148 1 11 LYS QB 1 12 PRO QD . . 4.200 3.028 1.996 3.807 . 0 0 "[ . 1 . 2]" 2
149 1 11 LYS QB 1 13 TYR H . . 4.830 3.360 2.300 4.845 0.015 20 0 "[ . 1 . 2]" 2
150 1 12 PRO QB 1 13 TYR H . . 4.050 3.285 2.789 3.728 . 0 0 "[ . 1 . 2]" 2
151 1 12 PRO QG 1 13 TYR H . . 4.870 2.553 1.882 3.290 . 0 0 "[ . 1 . 2]" 2
152 1 12 PRO QG 1 13 TYR QD . . 4.250 2.769 1.991 3.640 . 0 0 "[ . 1 . 2]" 2
153 1 12 PRO QG 1 13 TYR QE . . 4.230 3.350 2.311 4.132 . 0 0 "[ . 1 . 2]" 2
154 1 13 TYR H 1 13 TYR QB . . 3.330 2.837 2.158 3.290 . 0 0 "[ . 1 . 2]" 2
155 1 13 TYR QB 1 14 LYS H . . 4.350 3.787 2.386 4.024 . 0 0 "[ . 1 . 2]" 2
156 1 14 LYS HA 1 15 CYS QB . . 4.720 4.145 4.062 4.251 . 0 0 "[ . 1 . 2]" 2
157 1 14 LYS QB 1 15 CYS QB . . 5.340 4.546 3.855 5.206 . 0 0 "[ . 1 . 2]" 2
158 1 14 LYS QB 1 19 GLY QA . . 4.750 4.176 2.857 4.749 . 0 0 "[ . 1 . 2]" 2
159 1 14 LYS QG 1 15 CYS QB . . 5.340 4.208 3.131 5.343 0.003 10 0 "[ . 1 . 2]" 2
160 1 14 LYS QD 1 19 GLY QA . . 5.340 3.974 2.081 4.969 . 0 0 "[ . 1 . 2]" 2
161 1 14 LYS QE 1 19 GLY QA . . 4.190 3.380 2.483 4.190 0.000 10 0 "[ . 1 . 2]" 2
162 1 15 CYS H 1 15 CYS QB . . 3.240 2.252 2.182 2.300 . 0 0 "[ . 1 . 2]" 2
163 1 15 CYS QB 1 19 GLY H . . 3.860 2.511 1.892 3.095 . 0 0 "[ . 1 . 2]" 2
164 1 15 CYS QB 1 20 LYS H . . 3.510 2.228 1.854 2.763 . 0 0 "[ . 1 . 2]" 2
165 1 15 CYS QB 1 20 LYS QB . . 4.760 3.179 2.484 4.033 . 0 0 "[ . 1 . 2]" 2
166 1 15 CYS QB 1 22 PHE QE . . 3.700 2.781 1.956 3.571 . 0 0 "[ . 1 . 2]" 2
167 1 15 CYS QB 1 31 HIS HD2 . . 3.420 2.929 2.141 3.418 . 0 0 "[ . 1 . 2]" 2
168 1 17 GLU H 1 17 GLU QB . . 3.410 2.309 2.119 2.525 . 0 0 "[ . 1 . 2]" 2
169 1 17 GLU H 1 17 GLU QG . . 4.000 3.317 2.005 4.015 0.015 16 0 "[ . 1 . 2]" 2
170 1 17 GLU QB 1 18 CYS H . . 3.610 2.270 1.916 2.678 . 0 0 "[ . 1 . 2]" 2
171 1 18 CYS H 1 18 CYS QB . . 3.650 2.863 2.632 3.018 . 0 0 "[ . 1 . 2]" 2
172 1 18 CYS H 1 19 GLY QA . . 4.600 3.932 3.754 4.180 . 0 0 "[ . 1 . 2]" 2
173 1 18 CYS QB 1 19 GLY H . . 4.340 3.314 3.255 3.381 . 0 0 "[ . 1 . 2]" 2
174 1 18 CYS QB 1 35 HIS HE1 . . 3.470 2.246 1.992 2.736 . 0 0 "[ . 1 . 2]" 2
175 1 20 LYS H 1 20 LYS QG . . 4.870 3.853 3.041 4.283 . 0 0 "[ . 1 . 2]" 2
176 1 20 LYS HA 1 20 LYS QG . . 3.380 2.361 2.173 2.630 . 0 0 "[ . 1 . 2]" 2
177 1 20 LYS HA 1 20 LYS QD . . 4.740 3.694 2.056 4.157 . 0 0 "[ . 1 . 2]" 2
178 1 20 LYS QB 1 21 ALA H . . 4.360 3.222 1.912 3.733 . 0 0 "[ . 1 . 2]" 2
179 1 20 LYS QB 1 22 PHE QE . . 3.860 2.494 1.838 3.105 . 0 0 "[ . 1 . 2]" 2
180 1 20 LYS QG 1 21 ALA H . . 4.100 2.852 2.035 3.875 . 0 0 "[ . 1 . 2]" 2
181 1 20 LYS QD 1 22 PHE HZ . . 4.150 3.177 2.149 4.067 . 0 0 "[ . 1 . 2]" 2
182 1 20 LYS QD 1 31 HIS HE1 . . 4.050 3.065 1.934 3.861 . 0 0 "[ . 1 . 2]" 2
183 1 22 PHE H 1 22 PHE QB . . 3.510 2.737 2.524 2.955 . 0 0 "[ . 1 . 2]" 2
184 1 22 PHE QB 1 24 ASP H . . 3.780 3.265 2.485 3.662 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE QB 1 28 CYS HB2 . . 3.820 2.947 2.030 3.464 . 0 0 "[ . 1 . 2]" 2
186 1 22 PHE QD 1 27 SER QB . . 4.470 3.025 2.059 3.870 . 0 0 "[ . 1 . 2]" 2
187 1 22 PHE QE 1 31 HIS QB . . 4.010 2.819 2.092 3.408 . 0 0 "[ . 1 . 2]" 2
188 1 27 SER H 1 27 SER QB . . 3.690 2.377 2.152 2.598 . 0 0 "[ . 1 . 2]" 2
189 1 27 SER QB 1 28 CYS H . . 3.950 2.688 2.212 3.489 . 0 0 "[ . 1 . 2]" 2
190 1 28 CYS HA 1 31 HIS QB . . 3.790 2.613 2.006 3.216 . 0 0 "[ . 1 . 2]" 2
191 1 29 THR HA 1 32 GLN QB . . 3.890 3.433 2.728 3.890 . 0 0 "[ . 1 . 2]" 2
192 1 30 GLN H 1 30 GLN QG . . 3.790 3.005 2.022 3.824 0.034 19 0 "[ . 1 . 2]" 2
193 1 30 GLN HA 1 30 GLN QG . . 3.330 2.854 2.165 3.338 0.008 13 0 "[ . 1 . 2]" 2
194 1 31 HIS H 1 31 HIS QB . . 3.030 2.246 2.151 2.275 . 0 0 "[ . 1 . 2]" 2
195 1 31 HIS HA 1 34 LEU QD . . 4.170 2.355 1.748 3.793 . 0 0 "[ . 1 . 2]" 2
196 1 31 HIS QB 1 32 GLN H . . 3.650 2.685 2.137 3.310 . 0 0 "[ . 1 . 2]" 2
197 1 31 HIS HE1 1 34 LEU QD . . 4.880 3.542 2.028 4.866 . 0 0 "[ . 1 . 2]" 2
198 1 32 GLN H 1 32 GLN QB . . 3.360 2.272 2.158 2.456 . 0 0 "[ . 1 . 2]" 2
199 1 32 GLN H 1 32 GLN QG . . 4.120 3.281 2.254 4.076 . 0 0 "[ . 1 . 2]" 2
200 1 32 GLN HA 1 32 GLN QG . . 3.650 2.549 2.171 3.450 . 0 0 "[ . 1 . 2]" 2
201 1 32 GLN HA 1 32 GLN QE . . 4.840 4.357 3.374 4.827 . 0 0 "[ . 1 . 2]" 2
202 1 32 GLN QB 1 33 ARG H . . 3.980 2.726 1.925 3.674 . 0 0 "[ . 1 . 2]" 2
203 1 33 ARG H 1 33 ARG QB . . 3.140 2.293 2.120 2.549 . 0 0 "[ . 1 . 2]" 2
204 1 33 ARG H 1 33 ARG QG . . 4.010 3.008 2.027 4.028 0.018 18 0 "[ . 1 . 2]" 2
205 1 33 ARG HA 1 33 ARG QG . . 3.560 2.619 2.166 3.343 . 0 0 "[ . 1 . 2]" 2
206 1 33 ARG QB 1 34 LEU H . . 4.410 2.690 2.105 3.655 . 0 0 "[ . 1 . 2]" 2
207 1 34 LEU H 1 34 LEU QB . . 3.380 2.306 2.162 2.610 . 0 0 "[ . 1 . 2]" 2
208 1 34 LEU H 1 34 LEU QD . . 4.480 3.029 1.850 3.355 . 0 0 "[ . 1 . 2]" 2
209 1 34 LEU HA 1 34 LEU QD . . 3.330 2.655 1.992 3.281 . 0 0 "[ . 1 . 2]" 2
210 1 34 LEU QB 1 35 HIS H . . 4.160 3.037 2.256 3.641 . 0 0 "[ . 1 . 2]" 2
211 1 35 HIS H 1 35 HIS QB . . 3.470 2.265 2.155 2.809 . 0 0 "[ . 1 . 2]" 2
212 1 39 ARG HA 1 40 PRO QD . . 3.310 2.068 1.960 2.277 . 0 0 "[ . 1 . 2]" 2
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