NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620084 |
5lfy   |
34019 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lfy
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 137
_Distance_constraint_stats_list.Viol_total 227.884
_Distance_constraint_stats_list.Viol_max 0.199
_Distance_constraint_stats_list.Viol_rms 0.0569
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0475
_Distance_constraint_stats_list.Viol_average_violations_only 0.0832
_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 2 ALA 1.716 0.133 16 0 "[ . 1 . 2]"
1 3 GLU 3.808 0.158 5 0 "[ . 1 . 2]"
1 6 HIS 6.141 0.199 9 0 "[ . 1 . 2]"
1 7 HIS 6.578 0.199 9 0 "[ . 1 . 2]"
2 2 ALA 2.092 0.158 5 0 "[ . 1 . 2]"
2 3 GLU 3.808 0.158 5 0 "[ . 1 . 2]"
2 6 HIS 4.141 0.137 18 0 "[ . 1 . 2]"
2 7 HIS 5.052 0.199 9 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 2 ALA HA 1 3 GLU QG 4.500 . 4.500 4.586 4.508 4.633 0.133 16 0 "[ . 1 . 2]" 1
2 1 3 GLU QB 1 6 HIS HD2 4.000 . 4.000 3.714 3.418 3.861 . 0 0 "[ . 1 . 2]" 1
3 1 6 HIS QB 1 6 HIS HE1 4.000 . 4.000 2.953 2.726 3.482 . 0 0 "[ . 1 . 2]" 1
4 1 6 HIS HD2 1 6 HIS HE1 4.000 . 4.000 4.028 3.985 4.058 0.058 17 0 "[ . 1 . 2]" 1
5 1 6 HIS HD2 1 7 HIS HD2 3.500 . 3.500 3.672 3.589 3.699 0.199 9 0 "[ . 1 . 2]" 1
6 1 6 HIS HE1 1 7 HIS HD2 4.000 . 4.000 4.084 4.045 4.137 0.137 18 0 "[ . 1 . 2]" 1
7 1 3 GLU QG 2 2 ALA HA 4.500 . 4.500 4.605 4.520 4.658 0.158 5 0 "[ . 1 . 2]" 1
8 1 3 GLU QB 2 6 HIS HD2 4.000 . 4.000 3.696 3.384 3.877 . 0 0 "[ . 1 . 2]" 1
9 1 6 HIS QB 2 6 HIS HE1 4.000 . 4.000 2.906 2.747 3.262 . 0 0 "[ . 1 . 2]" 1
10 1 6 HIS HD2 2 6 HIS HE1 4.000 . 4.000 4.008 3.961 4.042 0.042 14 0 "[ . 1 . 2]" 1
11 1 7 HIS HD2 2 6 HIS HD2 3.500 . 3.500 3.572 3.529 3.613 0.113 17 0 "[ . 1 . 2]" 1
12 1 6 HIS HE1 2 7 HIS HD2 4.000 . 4.000 3.930 3.640 4.051 0.051 17 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 166
_Distance_constraint_stats_list.Viol_count 709
_Distance_constraint_stats_list.Viol_total 1267.384
_Distance_constraint_stats_list.Viol_max 1.227
_Distance_constraint_stats_list.Viol_rms 0.0814
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0191
_Distance_constraint_stats_list.Viol_average_violations_only 0.0894
_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 1 ASP 2.363 0.133 19 0 "[ . 1 . 2]"
1 2 ALA 2.721 0.152 3 0 "[ . 1 . 2]"
1 3 GLU 1.709 0.094 9 0 "[ . 1 . 2]"
1 4 PHE 29.499 1.227 19 17 "[**-**** ********* +2]"
1 5 ARG 29.134 1.227 19 17 "[**-**** ********* +2]"
1 6 HIS 8.178 0.146 3 0 "[ . 1 . 2]"
1 7 HIS 5.486 0.123 13 0 "[ . 1 . 2]"
1 8 SER 0.688 0.073 8 0 "[ . 1 . 2]"
1 9 GLY 0.048 0.048 11 0 "[ . 1 . 2]"
1 10 TYR 0.151 0.056 13 0 "[ . 1 . 2]"
2 1 ASP 5.308 0.199 18 0 "[ . 1 . 2]"
2 2 ALA 3.684 0.191 20 0 "[ . 1 . 2]"
2 3 GLU 1.950 0.111 3 0 "[ . 1 . 2]"
2 4 PHE 7.713 0.763 3 3 "[ + * - 1 . 2]"
2 5 ARG 10.964 0.763 3 3 "[ + * - 1 . 2]"
2 6 HIS 11.579 0.172 6 0 "[ . 1 . 2]"
2 7 HIS 2.765 0.098 3 0 "[ . 1 . 2]"
2 8 SER 0.456 0.075 8 0 "[ . 1 . 2]"
2 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 10 TYR 0.119 0.027 11 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 7 HIS HE1 2 1 ASP HA 5.500 . 5.500 4.968 4.634 5.486 . 0 0 "[ . 1 . 2]" 2
2 1 7 HIS HE1 2 1 ASP QB 5.500 . 5.500 4.020 3.210 4.774 . 0 0 "[ . 1 . 2]" 2
3 1 7 HIS HE1 2 6 HIS HE1 3.500 . 3.500 3.588 3.571 3.623 0.123 13 0 "[ . 1 . 2]" 2
4 1 1 ASP HA 1 2 ALA MB 4.000 . 4.000 3.818 3.794 3.912 . 0 0 "[ . 1 . 2]" 2
5 1 1 ASP HA 1 2 ALA H 2.500 . 2.500 2.343 2.264 2.494 . 0 0 "[ . 1 . 2]" 2
6 1 1 ASP QB 1 2 ALA H 3.500 . 3.500 2.574 2.258 2.778 . 0 0 "[ . 1 . 2]" 2
7 1 2 ALA H 1 2 ALA HA 3.000 . 3.000 2.950 2.948 2.951 . 0 0 "[ . 1 . 2]" 2
8 1 2 ALA H 1 5 ARG H 5.500 . 5.500 2.985 2.811 3.241 . 0 0 "[ . 1 . 2]" 2
9 1 2 ALA H 1 5 ARG QG 5.500 . 5.500 3.427 3.183 3.646 . 0 0 "[ . 1 . 2]" 2
10 1 2 ALA MB 1 3 GLU H 3.000 . 3.000 2.280 1.997 2.356 . 0 0 "[ . 1 . 2]" 2
11 1 2 ALA H 1 3 GLU H 5.500 . 5.500 4.438 4.410 4.454 . 0 0 "[ . 1 . 2]" 2
12 1 3 GLU H 1 3 GLU QB 3.500 . 3.500 2.177 2.119 2.214 . 0 0 "[ . 1 . 2]" 2
13 1 3 GLU H 1 5 ARG H 5.000 . 5.000 4.124 4.002 4.185 . 0 0 "[ . 1 . 2]" 2
14 1 3 GLU H 1 6 HIS HD2 3.500 . 3.500 3.396 3.169 3.534 0.034 3 0 "[ . 1 . 2]" 2
15 1 2 ALA MB 1 4 PHE H 3.000 . 3.000 2.407 2.258 2.597 . 0 0 "[ . 1 . 2]" 2
16 1 2 ALA MB 1 4 PHE QB 4.000 . 4.000 3.835 3.750 4.030 0.030 3 0 "[ . 1 . 2]" 2
17 1 2 ALA MB 1 4 PHE QD 2.500 . 2.500 2.325 1.959 2.505 0.005 4 0 "[ . 1 . 2]" 2
18 1 2 ALA MB 1 4 PHE QE 3.500 . 3.500 2.165 1.879 2.382 . 0 0 "[ . 1 . 2]" 2
19 1 3 GLU H 1 4 PHE H 3.000 . 3.000 2.796 2.746 2.855 . 0 0 "[ . 1 . 2]" 2
20 1 3 GLU HA 1 4 PHE H 3.500 . 3.500 3.514 3.480 3.534 0.034 14 0 "[ . 1 . 2]" 2
21 1 4 PHE H 1 4 PHE QD 2.500 . 2.500 2.397 2.088 2.658 0.158 7 0 "[ . 1 . 2]" 2
22 1 4 PHE H 1 4 PHE HA 3.000 . 3.000 2.854 2.836 2.890 . 0 0 "[ . 1 . 2]" 2
23 1 4 PHE H 1 4 PHE QB 3.000 . 3.000 2.525 2.420 2.739 . 0 0 "[ . 1 . 2]" 2
24 1 4 PHE QB 1 4 PHE QD . . 3.000 2.133 2.124 2.290 . 0 0 "[ . 1 . 2]" 2
25 1 4 PHE QD 1 5 ARG QG 4.000 . 4.000 4.786 4.463 5.227 1.227 19 17 "[**-**** ********* +2]" 2
26 1 4 PHE QE 1 5 ARG QG 4.000 . 4.000 4.472 4.163 4.789 0.789 6 9 "[ ** -+ *1* ** *2]" 2
27 1 4 PHE H 1 6 HIS H 4.000 . 4.000 4.076 4.020 4.146 0.146 3 0 "[ . 1 . 2]" 2
28 1 1 ASP QB 1 5 ARG HG2 3.500 . 3.500 2.337 1.979 2.776 . 0 0 "[ . 1 . 2]" 2
29 1 1 ASP QB 1 5 ARG HG3 3.500 . 3.500 3.248 2.700 3.579 0.079 6 0 "[ . 1 . 2]" 2
30 1 2 ALA MB 1 5 ARG H 3.000 . 3.000 3.033 2.934 3.152 0.152 3 0 "[ . 1 . 2]" 2
31 1 4 PHE H 1 5 ARG H 2.500 . 2.500 2.487 2.349 2.536 0.036 17 0 "[ . 1 . 2]" 2
32 1 4 PHE QB 1 5 ARG H 4.000 . 4.000 3.554 3.472 3.839 . 0 0 "[ . 1 . 2]" 2
33 1 5 ARG H 1 5 ARG HA 3.000 . 3.000 2.880 2.861 2.930 . 0 0 "[ . 1 . 2]" 2
34 1 5 ARG H 1 5 ARG QG 4.000 . 4.000 4.020 3.970 4.059 0.059 3 0 "[ . 1 . 2]" 2
35 1 5 ARG HA 1 5 ARG QG 4.000 . 4.000 2.618 2.309 2.995 . 0 0 "[ . 1 . 2]" 2
36 1 5 ARG H 1 6 HIS QB 4.500 . 4.500 4.550 4.282 4.611 0.111 17 0 "[ . 1 . 2]" 2
37 1 3 GLU HA 1 6 HIS H 4.000 . 4.000 3.459 3.360 3.595 . 0 0 "[ . 1 . 2]" 2
38 1 1 ASP QB 1 6 HIS H . . 3.500 3.594 3.546 3.633 0.133 19 0 "[ . 1 . 2]" 2
39 1 5 ARG QG 1 6 HIS H 4.000 . 4.000 3.775 3.647 3.891 . 0 0 "[ . 1 . 2]" 2
40 1 5 ARG H 1 6 HIS H 2.500 . 2.500 2.419 2.113 2.489 . 0 0 "[ . 1 . 2]" 2
41 1 6 HIS H 1 6 HIS HA 3.000 . 3.000 2.840 2.814 2.853 . 0 0 "[ . 1 . 2]" 2
42 1 6 HIS H 1 6 HIS QB 3.500 . 3.500 2.532 2.502 2.612 . 0 0 "[ . 1 . 2]" 2
43 1 3 GLU QG 1 7 HIS HD2 4.000 . 4.000 2.355 2.060 2.634 . 0 0 "[ . 1 . 2]" 2
44 1 6 HIS QB 1 7 HIS H 3.500 . 3.500 2.471 2.369 2.549 . 0 0 "[ . 1 . 2]" 2
45 1 6 HIS H 1 7 HIS H 2.500 . 2.500 2.582 2.538 2.617 0.117 20 0 "[ . 1 . 2]" 2
46 1 7 HIS H 1 7 HIS HD2 2.500 . 2.500 2.528 2.397 2.580 0.080 20 0 "[ . 1 . 2]" 2
47 1 7 HIS H 1 7 HIS HA 3.000 . 3.000 2.917 2.899 2.936 . 0 0 "[ . 1 . 2]" 2
48 1 7 HIS H 1 7 HIS QB 3.500 . 3.500 2.443 2.401 2.487 . 0 0 "[ . 1 . 2]" 2
49 1 7 HIS H 1 8 SER H 4.500 . 4.500 4.495 4.209 4.573 0.073 8 0 "[ . 1 . 2]" 2
50 1 8 SER H 1 8 SER QB 3.000 . 3.000 2.536 2.240 3.011 0.011 8 0 "[ . 1 . 2]" 2
51 1 8 SER HA 1 9 GLY H 3.000 . 3.000 2.269 2.145 3.048 0.048 11 0 "[ . 1 . 2]" 2
52 1 9 GLY QA 1 10 TYR H 3.000 . 3.000 2.253 2.108 2.723 . 0 0 "[ . 1 . 2]" 2
53 1 10 TYR H 1 10 TYR HA 3.000 . 3.000 2.822 2.273 2.945 . 0 0 "[ . 1 . 2]" 2
54 1 10 TYR H 1 10 TYR QB 3.500 . 3.500 2.561 2.207 3.317 . 0 0 "[ . 1 . 2]" 2
55 1 10 TYR QB 1 10 TYR HD1 3.500 . 3.500 2.503 2.353 2.832 . 0 0 "[ . 1 . 2]" 2
56 1 10 TYR H 1 10 TYR HD1 2.500 . 2.500 2.388 2.180 2.556 0.056 13 0 "[ . 1 . 2]" 2
57 1 1 ASP QB 1 2 ALA MB 4.500 . 4.500 4.321 4.127 4.431 . 0 0 "[ . 1 . 2]" 2
58 1 2 ALA H 1 4 PHE QD 4.500 . 4.500 4.482 3.330 4.583 0.083 13 0 "[ . 1 . 2]" 2
59 1 2 ALA H 1 5 ARG QD 5.000 . 5.000 3.846 3.125 4.600 . 0 0 "[ . 1 . 2]" 2
60 1 2 ALA HA 1 3 GLU H 2.500 . 2.500 2.556 2.518 2.594 0.094 9 0 "[ . 1 . 2]" 2
61 1 3 GLU H 1 3 GLU QG 4.500 . 4.500 4.044 3.995 4.054 . 0 0 "[ . 1 . 2]" 2
62 1 3 GLU H 1 4 PHE QD 4.500 . 4.500 4.068 3.726 4.297 . 0 0 "[ . 1 . 2]" 2
63 1 2 ALA HA 1 4 PHE H 4.500 . 4.500 4.409 4.238 4.510 0.010 2 0 "[ . 1 . 2]" 2
64 1 3 GLU QB 1 4 PHE H 3.500 . 3.500 2.695 2.592 2.865 . 0 0 "[ . 1 . 2]" 2
65 1 3 GLU QG 1 4 PHE H 4.500 . 4.500 4.048 3.919 4.166 . 0 0 "[ . 1 . 2]" 2
66 1 4 PHE HA 1 7 HIS QB 4.500 . 4.500 3.380 3.208 3.563 . 0 0 "[ . 1 . 2]" 2
67 1 1 ASP QB 1 5 ARG H 4.500 . 4.500 4.243 4.138 4.389 . 0 0 "[ . 1 . 2]" 2
68 1 4 PHE HA 1 5 ARG H 3.500 . 3.500 3.476 3.326 3.501 0.001 17 0 "[ . 1 . 2]" 2
69 1 5 ARG HA 1 5 ARG QD 4.500 . 4.500 2.846 1.990 4.055 . 0 0 "[ . 1 . 2]" 2
70 1 1 ASP QB 1 6 HIS HE1 3.500 . 3.500 1.984 1.929 2.088 . 0 0 "[ . 1 . 2]" 2
71 1 4 PHE HA 1 6 HIS H 4.500 . 4.500 4.537 4.469 4.572 0.072 10 0 "[ . 1 . 2]" 2
72 1 5 ARG HA 1 6 HIS H 3.500 . 3.500 3.528 3.518 3.533 0.033 15 0 "[ . 1 . 2]" 2
73 1 5 ARG QB 1 6 HIS H 4.000 . 4.000 2.597 2.537 2.669 . 0 0 "[ . 1 . 2]" 2
74 1 5 ARG H 1 7 HIS H 4.000 . 4.000 3.962 3.666 4.054 0.054 17 0 "[ . 1 . 2]" 2
75 1 6 HIS HA 1 7 HIS H 3.500 . 3.500 3.524 3.514 3.533 0.033 5 0 "[ . 1 . 2]" 2
76 1 7 HIS HA 1 8 SER H 3.500 . 3.500 2.249 2.140 2.492 . 0 0 "[ . 1 . 2]" 2
77 1 2 ALA HA 1 6 HIS HD2 4.500 . 4.500 3.527 3.335 3.985 . 0 0 "[ . 1 . 2]" 2
78 1 2 ALA MB 1 6 HIS HD2 5.500 . 5.500 4.410 4.319 4.746 . 0 0 "[ . 1 . 2]" 2
79 1 3 GLU HA 1 6 HIS HD2 3.500 . 3.500 2.095 1.906 2.297 . 0 0 "[ . 1 . 2]" 2
80 1 6 HIS H 1 6 HIS HD2 4.000 . 4.000 3.215 3.027 3.738 . 0 0 "[ . 1 . 2]" 2
81 1 3 GLU HA 1 7 HIS HD2 3.500 . 3.500 2.494 2.255 2.700 . 0 0 "[ . 1 . 2]" 2
82 1 3 GLU QB 1 7 HIS HD2 4.000 . 4.000 3.901 3.645 4.070 0.070 20 0 "[ . 1 . 2]" 2
83 1 6 HIS H 1 7 HIS HD2 4.500 . 4.500 3.917 3.823 4.059 . 0 0 "[ . 1 . 2]" 2
84 1 6 HIS QB 1 7 HIS HE1 5.500 . 5.500 5.026 4.870 5.214 . 0 0 "[ . 1 . 2]" 2
85 1 6 HIS QB 1 7 HIS HD2 4.000 . 4.000 2.343 2.158 2.482 . 0 0 "[ . 1 . 2]" 2
86 2 1 ASP HA 2 2 ALA MB 4.000 . 4.000 3.851 3.803 3.942 . 0 0 "[ . 1 . 2]" 2
87 2 1 ASP HA 2 2 ALA H 2.500 . 2.500 2.442 2.288 2.691 0.191 20 0 "[ . 1 . 2]" 2
88 2 1 ASP QB 2 2 ALA H 3.500 . 3.500 2.420 1.997 2.703 . 0 0 "[ . 1 . 2]" 2
89 2 2 ALA H 2 2 ALA HA 3.000 . 3.000 2.948 2.946 2.951 . 0 0 "[ . 1 . 2]" 2
90 2 2 ALA H 2 5 ARG H 5.500 . 5.500 3.078 2.942 3.218 . 0 0 "[ . 1 . 2]" 2
91 2 2 ALA H 2 5 ARG QG 5.500 . 5.500 2.337 1.934 3.362 . 0 0 "[ . 1 . 2]" 2
92 2 2 ALA MB 2 3 GLU H 3.000 . 3.000 2.283 2.145 2.401 . 0 0 "[ . 1 . 2]" 2
93 2 2 ALA H 2 3 GLU H 5.500 . 5.500 4.453 4.416 4.479 . 0 0 "[ . 1 . 2]" 2
94 2 3 GLU H 2 3 GLU QB 3.500 . 3.500 2.185 2.114 2.233 . 0 0 "[ . 1 . 2]" 2
95 2 3 GLU H 2 5 ARG H 5.000 . 5.000 4.135 4.070 4.214 . 0 0 "[ . 1 . 2]" 2
96 2 3 GLU H 2 6 HIS HD2 3.500 . 3.500 3.378 3.273 3.503 0.003 14 0 "[ . 1 . 2]" 2
97 2 2 ALA MB 2 4 PHE H 3.000 . 3.000 2.422 2.312 2.729 . 0 0 "[ . 1 . 2]" 2
98 2 2 ALA MB 2 4 PHE QB 4.000 . 4.000 3.849 3.774 3.942 . 0 0 "[ . 1 . 2]" 2
99 2 2 ALA MB 2 4 PHE QD 2.500 . 2.500 2.178 1.938 2.536 0.036 14 0 "[ . 1 . 2]" 2
100 2 2 ALA MB 2 4 PHE QE 3.500 . 3.500 2.052 1.879 2.337 . 0 0 "[ . 1 . 2]" 2
101 2 3 GLU H 2 4 PHE H 3.000 . 3.000 2.814 2.760 2.864 . 0 0 "[ . 1 . 2]" 2
102 2 3 GLU HA 2 4 PHE H 3.500 . 3.500 3.523 3.504 3.534 0.034 10 0 "[ . 1 . 2]" 2
103 2 4 PHE H 2 4 PHE QD 2.500 . 2.500 2.239 2.033 2.595 0.095 8 0 "[ . 1 . 2]" 2
104 2 4 PHE H 2 4 PHE HA 3.000 . 3.000 2.845 2.841 2.864 . 0 0 "[ . 1 . 2]" 2
105 2 4 PHE H 2 4 PHE QB 3.000 . 3.000 2.511 2.419 2.690 . 0 0 "[ . 1 . 2]" 2
106 2 4 PHE QB 2 4 PHE QD . . 3.000 2.124 2.122 2.126 . 0 0 "[ . 1 . 2]" 2
107 2 4 PHE QD 2 5 ARG QG 4.000 . 4.000 3.286 2.663 4.763 0.763 3 3 "[ + * - 1 . 2]" 2
108 2 4 PHE QE 2 5 ARG QG 4.000 . 4.000 2.779 2.147 4.358 0.358 8 0 "[ . 1 . 2]" 2
109 2 4 PHE H 2 6 HIS H 4.000 . 4.000 4.118 4.018 4.172 0.172 6 0 "[ . 1 . 2]" 2
110 2 1 ASP QB 2 5 ARG HG2 3.500 . 3.500 3.492 2.421 3.699 0.199 18 0 "[ . 1 . 2]" 2
111 2 1 ASP QB 2 5 ARG HG3 3.500 . 3.500 2.928 2.510 3.499 . 0 0 "[ . 1 . 2]" 2
112 2 2 ALA MB 2 5 ARG H 3.000 . 3.000 3.065 2.951 3.128 0.128 14 0 "[ . 1 . 2]" 2
113 2 4 PHE H 2 5 ARG H 2.500 . 2.500 2.511 2.450 2.533 0.033 17 0 "[ . 1 . 2]" 2
114 2 4 PHE QB 2 5 ARG H 4.000 . 4.000 3.552 3.513 3.598 . 0 0 "[ . 1 . 2]" 2
115 2 5 ARG H 2 5 ARG HA 3.000 . 3.000 2.871 2.861 2.888 . 0 0 "[ . 1 . 2]" 2
116 2 5 ARG H 2 5 ARG QG 4.000 . 4.000 2.704 2.326 4.059 0.059 3 0 "[ . 1 . 2]" 2
117 2 5 ARG HA 2 5 ARG QG 4.000 . 4.000 2.659 2.258 2.908 . 0 0 "[ . 1 . 2]" 2
118 2 5 ARG H 2 6 HIS QB 4.500 . 4.500 4.599 4.525 4.646 0.146 9 0 "[ . 1 . 2]" 2
119 2 3 GLU HA 2 6 HIS H 4.000 . 4.000 3.439 3.350 3.535 . 0 0 "[ . 1 . 2]" 2
120 2 1 ASP QB 2 6 HIS H . . 3.500 3.593 3.521 3.653 0.153 4 0 "[ . 1 . 2]" 2
121 2 5 ARG QG 2 6 HIS H 4.000 . 4.000 4.014 3.721 4.112 0.112 7 0 "[ . 1 . 2]" 2
122 2 5 ARG H 2 6 HIS H 2.500 . 2.500 2.461 2.382 2.502 0.002 4 0 "[ . 1 . 2]" 2
123 2 6 HIS H 2 6 HIS HA 3.000 . 3.000 2.841 2.820 2.851 . 0 0 "[ . 1 . 2]" 2
124 2 6 HIS H 2 6 HIS QB 3.500 . 3.500 2.558 2.532 2.583 . 0 0 "[ . 1 . 2]" 2
125 2 3 GLU QG 2 7 HIS HD2 4.000 . 4.000 2.489 2.179 2.664 . 0 0 "[ . 1 . 2]" 2
126 2 6 HIS QB 2 7 HIS H 3.500 . 3.500 2.526 2.435 2.556 . 0 0 "[ . 1 . 2]" 2
127 2 6 HIS H 2 7 HIS H 2.500 . 2.500 2.564 2.521 2.598 0.098 3 0 "[ . 1 . 2]" 2
128 2 7 HIS H 2 7 HIS HD2 2.500 . 2.500 2.415 2.303 2.530 0.030 13 0 "[ . 1 . 2]" 2
129 2 7 HIS H 2 7 HIS HA 3.000 . 3.000 2.918 2.882 2.933 . 0 0 "[ . 1 . 2]" 2
130 2 7 HIS H 2 7 HIS QB 3.500 . 3.500 2.429 2.370 2.471 . 0 0 "[ . 1 . 2]" 2
131 2 7 HIS H 2 8 SER H 4.500 . 4.500 4.340 2.463 4.575 0.075 8 0 "[ . 1 . 2]" 2
132 2 8 SER H 2 8 SER QB 3.000 . 3.000 2.544 2.295 2.963 . 0 0 "[ . 1 . 2]" 2
133 2 8 SER HA 2 9 GLY H 3.000 . 3.000 2.239 2.141 2.802 . 0 0 "[ . 1 . 2]" 2
134 2 9 GLY QA 2 10 TYR H 3.000 . 3.000 2.280 2.113 2.875 . 0 0 "[ . 1 . 2]" 2
135 2 10 TYR H 2 10 TYR HA 3.000 . 3.000 2.903 2.816 2.946 . 0 0 "[ . 1 . 2]" 2
136 2 10 TYR H 2 10 TYR QB 3.500 . 3.500 2.651 2.251 3.080 . 0 0 "[ . 1 . 2]" 2
137 2 10 TYR QB 2 10 TYR HD1 3.500 . 3.500 2.417 2.345 2.550 . 0 0 "[ . 1 . 2]" 2
138 2 10 TYR H 2 10 TYR HD1 2.500 . 2.500 2.376 2.144 2.527 0.027 11 0 "[ . 1 . 2]" 2
139 2 1 ASP QB 2 2 ALA MB 4.500 . 4.500 4.172 3.785 4.386 . 0 0 "[ . 1 . 2]" 2
140 2 2 ALA H 2 4 PHE QD 4.500 . 4.500 4.539 4.489 4.612 0.112 18 0 "[ . 1 . 2]" 2
141 2 2 ALA H 2 5 ARG QD 5.000 . 5.000 3.461 1.862 4.352 . 0 0 "[ . 1 . 2]" 2
142 2 2 ALA HA 2 3 GLU H 2.500 . 2.500 2.542 2.499 2.611 0.111 3 0 "[ . 1 . 2]" 2
143 2 3 GLU H 2 3 GLU QG 4.500 . 4.500 4.038 3.995 4.051 . 0 0 "[ . 1 . 2]" 2
144 2 3 GLU H 2 4 PHE QD 4.500 . 4.500 3.912 3.676 4.299 . 0 0 "[ . 1 . 2]" 2
145 2 2 ALA HA 2 4 PHE H 4.500 . 4.500 4.435 4.326 4.515 0.015 10 0 "[ . 1 . 2]" 2
146 2 3 GLU QB 2 4 PHE H 3.500 . 3.500 2.669 2.626 2.763 . 0 0 "[ . 1 . 2]" 2
147 2 3 GLU QG 2 4 PHE H 4.500 . 4.500 3.992 3.874 4.147 . 0 0 "[ . 1 . 2]" 2
148 2 4 PHE HA 2 7 HIS QB 4.500 . 4.500 3.087 2.877 3.366 . 0 0 "[ . 1 . 2]" 2
149 2 1 ASP QB 2 5 ARG H 4.500 . 4.500 4.056 3.841 4.377 . 0 0 "[ . 1 . 2]" 2
150 2 4 PHE HA 2 5 ARG H 3.500 . 3.500 3.484 3.464 3.501 0.001 17 0 "[ . 1 . 2]" 2
151 2 5 ARG HA 2 5 ARG QD 4.500 . 4.500 2.706 1.918 4.178 . 0 0 "[ . 1 . 2]" 2
152 2 1 ASP QB 2 6 HIS HE1 3.500 . 3.500 2.425 1.949 3.035 . 0 0 "[ . 1 . 2]" 2
153 2 4 PHE HA 2 6 HIS H 4.500 . 4.500 4.528 4.504 4.560 0.060 3 0 "[ . 1 . 2]" 2
154 2 5 ARG HA 2 6 HIS H 3.500 . 3.500 3.527 3.521 3.531 0.031 18 0 "[ . 1 . 2]" 2
155 2 5 ARG QB 2 6 HIS H 4.000 . 4.000 2.510 2.434 2.618 . 0 0 "[ . 1 . 2]" 2
156 2 5 ARG H 2 7 HIS H 4.000 . 4.000 3.889 3.854 3.943 . 0 0 "[ . 1 . 2]" 2
157 2 6 HIS HA 2 7 HIS H 3.500 . 3.500 3.518 3.511 3.529 0.029 14 0 "[ . 1 . 2]" 2
158 2 7 HIS HA 2 8 SER H 3.500 . 3.500 2.309 2.139 3.371 . 0 0 "[ . 1 . 2]" 2
159 2 2 ALA HA 2 6 HIS HD2 4.500 . 4.500 3.582 3.423 3.763 . 0 0 "[ . 1 . 2]" 2
160 2 2 ALA MB 2 6 HIS HD2 5.500 . 5.500 4.401 4.306 4.556 . 0 0 "[ . 1 . 2]" 2
161 2 3 GLU HA 2 6 HIS HD2 3.500 . 3.500 1.997 1.866 2.124 . 0 0 "[ . 1 . 2]" 2
162 2 6 HIS H 2 6 HIS HD2 4.000 . 4.000 3.108 2.893 3.586 . 0 0 "[ . 1 . 2]" 2
163 2 3 GLU HA 2 7 HIS HD2 3.500 . 3.500 2.563 2.504 2.681 . 0 0 "[ . 1 . 2]" 2
164 2 3 GLU QB 2 7 HIS HD2 4.000 . 4.000 4.029 3.952 4.098 0.098 3 0 "[ . 1 . 2]" 2
165 2 6 HIS H 2 7 HIS HD2 4.500 . 4.500 3.755 3.639 3.899 . 0 0 "[ . 1 . 2]" 2
166 2 6 HIS QB 2 7 HIS HE1 5.500 . 5.500 5.212 5.053 5.470 . 0 0 "[ . 1 . 2]" 2
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