NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400987 |
1va2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1va2
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 219
_Distance_constraint_stats_list.Viol_count 1094
_Distance_constraint_stats_list.Viol_total 1244.255
_Distance_constraint_stats_list.Viol_max 0.178
_Distance_constraint_stats_list.Viol_rms 0.0194
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0367
_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 1 ARG 0.176 0.028 4 0 "[ . 1 . 2 . 3 ]"
1 2 PRO 0.170 0.035 12 0 "[ . 1 . 2 . 3 ]"
1 3 PHE 0.736 0.036 3 0 "[ . 1 . 2 . 3 ]"
1 4 MET 0.259 0.058 3 0 "[ . 1 . 2 . 3 ]"
1 5 CYS 3.471 0.173 31 0 "[ . 1 . 2 . 3 ]"
1 6 THR 0.238 0.058 3 0 "[ . 1 . 2 . 3 ]"
1 7 TRP 3.213 0.173 31 0 "[ . 1 . 2 . 3 ]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 9 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 10 CYS 0.283 0.054 28 0 "[ . 1 . 2 . 3 ]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 12 LYS 2.979 0.110 3 0 "[ . 1 . 2 . 3 ]"
1 13 ARG 0.347 0.040 27 0 "[ . 1 . 2 . 3 ]"
1 14 PHE 0.599 0.036 3 0 "[ . 1 . 2 . 3 ]"
1 15 THR 0.352 0.034 23 0 "[ . 1 . 2 . 3 ]"
1 16 ARG 2.347 0.100 23 0 "[ . 1 . 2 . 3 ]"
1 18 ASP 1.002 0.059 14 0 "[ . 1 . 2 . 3 ]"
1 19 GLU 8.704 0.141 27 0 "[ . 1 . 2 . 3 ]"
1 20 LEU 7.525 0.178 26 0 "[ . 1 . 2 . 3 ]"
1 21 GLN 3.583 0.072 25 0 "[ . 1 . 2 . 3 ]"
1 22 ARG 7.481 0.169 16 0 "[ . 1 . 2 . 3 ]"
1 23 HIS 16.207 0.178 26 0 "[ . 1 . 2 . 3 ]"
1 24 LYS 4.802 0.125 16 0 "[ . 1 . 2 . 3 ]"
1 25 ARG 6.137 0.169 16 0 "[ . 1 . 2 . 3 ]"
1 26 THR 1.397 0.058 26 0 "[ . 1 . 2 . 3 ]"
1 27 HIS 0.865 0.045 19 0 "[ . 1 . 2 . 3 ]"
1 28 THR 0.011 0.007 1 0 "[ . 1 . 2 . 3 ]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 31 LYS 0.006 0.003 27 0 "[ . 1 . 2 . 3 ]"
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 1 ARG HA 1 1 ARG QD 5.000 . 5.000 3.554 2.051 4.229 . 0 0 "[ . 1 . 2 . 3 ]" 1
2 1 1 ARG QB 1 3 PHE QD 5.000 . 5.000 3.249 1.854 5.001 0.001 14 0 "[ . 1 . 2 . 3 ]" 1
3 1 1 ARG QB 1 15 THR HA 5.000 . 5.000 3.119 1.956 5.004 0.004 4 0 "[ . 1 . 2 . 3 ]" 1
4 1 1 ARG QG 1 3 PHE QD 5.000 . 5.000 3.943 2.129 5.028 0.028 4 0 "[ . 1 . 2 . 3 ]" 1
5 1 1 ARG QG 1 15 THR HA 5.000 . 5.000 3.347 1.942 5.010 0.010 14 0 "[ . 1 . 2 . 3 ]" 1
6 1 2 PRO HA 1 3 PHE H 2.800 . 2.800 2.687 2.202 2.835 0.035 12 0 "[ . 1 . 2 . 3 ]" 1
7 1 2 PRO QB 1 3 PHE H 5.000 . 5.000 3.982 3.673 4.018 . 0 0 "[ . 1 . 2 . 3 ]" 1
8 1 2 PRO QD 1 3 PHE H 5.000 . 5.000 3.947 3.613 4.784 . 0 0 "[ . 1 . 2 . 3 ]" 1
9 1 2 PRO QD 1 15 THR HA 5.000 . 5.000 4.898 4.462 5.023 0.023 3 0 "[ . 1 . 2 . 3 ]" 1
10 1 2 PRO QG 1 3 PHE H 5.000 . 5.000 4.385 4.180 4.829 . 0 0 "[ . 1 . 2 . 3 ]" 1
11 1 3 PHE H 1 3 PHE QB 3.400 . 3.400 2.669 2.354 2.817 . 0 0 "[ . 1 . 2 . 3 ]" 1
12 1 3 PHE H 1 4 MET H 5.000 . 5.000 4.014 3.766 4.546 . 0 0 "[ . 1 . 2 . 3 ]" 1
13 1 3 PHE H 1 4 MET QB 5.000 . 5.000 4.505 3.982 5.014 0.014 3 0 "[ . 1 . 2 . 3 ]" 1
14 1 3 PHE H 1 14 PHE H 5.000 . 5.000 3.877 2.492 4.512 . 0 0 "[ . 1 . 2 . 3 ]" 1
15 1 3 PHE H 1 14 PHE QB 5.000 . 5.000 4.564 3.501 5.008 0.008 21 0 "[ . 1 . 2 . 3 ]" 1
16 1 3 PHE H 1 15 THR HA 5.000 . 5.000 4.279 2.515 4.842 . 0 0 "[ . 1 . 2 . 3 ]" 1
17 1 3 PHE HA 1 4 MET H 2.800 . 2.800 2.196 2.137 2.348 . 0 0 "[ . 1 . 2 . 3 ]" 1
18 1 3 PHE HA 1 20 LEU QD 5.000 . 5.000 3.090 1.939 4.004 . 0 0 "[ . 1 . 2 . 3 ]" 1
19 1 3 PHE QB 1 4 MET H 5.000 . 5.000 3.559 3.110 3.868 . 0 0 "[ . 1 . 2 . 3 ]" 1
20 1 3 PHE QB 1 14 PHE H 5.000 . 5.000 3.371 3.091 4.402 . 0 0 "[ . 1 . 2 . 3 ]" 1
21 1 3 PHE QB 1 14 PHE QB 5.000 . 5.000 2.445 1.864 3.340 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 3 PHE QB 1 16 ARG QB 5.000 . 5.000 4.865 4.533 5.023 0.023 14 0 "[ . 1 . 2 . 3 ]" 1
23 1 3 PHE QB 1 20 LEU QB 5.000 . 5.000 4.438 3.579 4.935 . 0 0 "[ . 1 . 2 . 3 ]" 1
24 1 3 PHE QB 1 20 LEU QD 5.000 . 5.000 2.047 1.777 2.596 0.023 12 0 "[ . 1 . 2 . 3 ]" 1
25 1 3 PHE QD 1 14 PHE H 5.000 . 5.000 5.008 4.906 5.036 0.036 3 0 "[ . 1 . 2 . 3 ]" 1
26 1 3 PHE QD 1 20 LEU QD 5.000 . 5.000 2.948 2.006 3.609 . 0 0 "[ . 1 . 2 . 3 ]" 1
27 1 4 MET H 1 4 MET QB 3.400 . 3.400 2.981 2.112 3.285 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 4 MET H 1 4 MET QG 5.000 . 5.000 2.694 1.956 4.175 . 0 0 "[ . 1 . 2 . 3 ]" 1
29 1 4 MET H 1 5 CYS H 5.000 . 5.000 4.186 3.704 4.490 . 0 0 "[ . 1 . 2 . 3 ]" 1
30 1 4 MET H 1 20 LEU QD 5.000 . 5.000 2.986 2.240 4.194 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 4 MET HA 1 5 CYS H 2.800 . 2.800 2.169 2.136 2.227 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 4 MET QB 1 5 CYS H 5.000 . 5.000 3.308 2.788 3.991 . 0 0 "[ . 1 . 2 . 3 ]" 1
33 1 4 MET QB 1 6 THR MG 5.000 . 5.000 4.434 2.254 5.058 0.058 3 0 "[ . 1 . 2 . 3 ]" 1
34 1 4 MET QG 1 5 CYS H 5.000 . 5.000 4.039 2.679 4.606 . 0 0 "[ . 1 . 2 . 3 ]" 1
35 1 4 MET QG 1 13 ARG QG 5.000 . 5.000 3.290 1.876 4.593 . 0 0 "[ . 1 . 2 . 3 ]" 1
36 1 5 CYS H 1 5 CYS HA 2.800 . 2.800 2.812 2.759 2.894 0.094 28 0 "[ . 1 . 2 . 3 ]" 1
37 1 5 CYS H 1 13 ARG QG 5.000 . 5.000 4.992 4.771 5.040 0.040 27 0 "[ . 1 . 2 . 3 ]" 1
38 1 5 CYS H 1 14 PHE H 5.000 . 5.000 4.647 3.899 5.005 0.005 23 0 "[ . 1 . 2 . 3 ]" 1
39 1 5 CYS H 1 14 PHE QE 5.000 . 5.000 3.511 1.969 5.020 0.020 6 0 "[ . 1 . 2 . 3 ]" 1
40 1 5 CYS H 1 20 LEU QD 5.000 . 5.000 2.629 1.845 4.248 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 5 CYS HA 1 7 TRP H 5.000 . 5.000 3.877 3.281 4.393 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 5 CYS HA 1 20 LEU QD 5.000 . 5.000 2.292 1.795 4.138 0.005 26 0 "[ . 1 . 2 . 3 ]" 1
43 1 5 CYS QB 1 12 LYS H 5.000 . 5.000 4.956 4.212 5.048 0.048 19 0 "[ . 1 . 2 . 3 ]" 1
44 1 5 CYS QB 1 12 LYS QB 5.000 . 5.000 4.142 2.973 4.571 . 0 0 "[ . 1 . 2 . 3 ]" 1
45 1 5 CYS QB 1 14 PHE QE 5.000 . 5.000 2.864 1.937 4.263 . 0 0 "[ . 1 . 2 . 3 ]" 1
46 1 5 CYS HB2 1 7 TRP H 5.000 . 5.000 3.717 2.963 5.135 0.135 28 0 "[ . 1 . 2 . 3 ]" 1
47 1 5 CYS HB2 1 20 LEU QD 5.000 . 5.000 2.920 1.896 4.300 . 0 0 "[ . 1 . 2 . 3 ]" 1
48 1 5 CYS HB2 1 23 HIS HD2 3.500 . 3.500 3.460 2.982 3.553 0.053 30 0 "[ . 1 . 2 . 3 ]" 1
49 1 5 CYS HB3 1 7 TRP H 5.000 . 5.000 4.570 4.243 5.173 0.173 31 0 "[ . 1 . 2 . 3 ]" 1
50 1 5 CYS HB3 1 20 LEU QD 5.000 . 5.000 2.821 1.868 4.661 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 5 CYS HB3 1 23 HIS HD2 3.500 . 3.500 3.470 3.155 3.544 0.044 20 0 "[ . 1 . 2 . 3 ]" 1
52 1 6 THR HA 1 6 THR MG 3.400 . 3.400 2.312 2.115 2.578 . 0 0 "[ . 1 . 2 . 3 ]" 1
53 1 6 THR HA 1 7 TRP H 5.000 . 5.000 3.117 2.696 3.498 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 7 TRP H 1 7 TRP HH2 6.000 2.800 6.000 6.066 5.990 6.106 0.106 5 0 "[ . 1 . 2 . 3 ]" 1
55 1 7 TRP H 1 10 CYS QB 5.000 . 5.000 3.646 2.492 4.162 . 0 0 "[ . 1 . 2 . 3 ]" 1
56 1 7 TRP HA 1 7 TRP HE3 5.000 . 5.000 3.021 2.100 4.316 . 0 0 "[ . 1 . 2 . 3 ]" 1
57 1 7 TRP QB 1 10 CYS QB 4.200 . 4.200 2.284 1.772 4.254 0.054 28 0 "[ . 1 . 2 . 3 ]" 1
58 1 7 TRP HD1 1 10 CYS QB 4.200 . 4.200 3.908 2.426 4.215 0.015 27 0 "[ . 1 . 2 . 3 ]" 1
59 1 7 TRP HH2 1 24 LYS HA 5.000 . 5.000 4.733 3.251 5.041 0.041 31 0 "[ . 1 . 2 . 3 ]" 1
60 1 8 SER HA 1 9 TYR H 5.000 . 5.000 3.540 3.458 3.570 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 9 TYR H 1 10 CYS H 3.400 . 3.400 2.879 1.988 3.365 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 9 TYR HA 1 10 CYS H 5.000 . 5.000 2.658 2.265 3.474 . 0 0 "[ . 1 . 2 . 3 ]" 1
63 1 10 CYS H 1 11 GLY H 3.400 . 3.400 2.364 2.210 2.806 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 10 CYS H 1 11 GLY QA 5.000 . 5.000 4.125 4.003 4.526 . 0 0 "[ . 1 . 2 . 3 ]" 1
65 1 10 CYS HA 1 10 CYS QB 2.800 . 2.800 2.350 2.195 2.428 . 0 0 "[ . 1 . 2 . 3 ]" 1
66 1 10 CYS HA 1 11 GLY H 5.000 . 5.000 3.560 3.535 3.567 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 10 CYS QB 1 11 GLY H 3.400 . 3.400 2.400 2.320 2.888 . 0 0 "[ . 1 . 2 . 3 ]" 1
68 1 10 CYS QB 1 12 LYS H 5.000 . 5.000 3.353 2.386 4.280 . 0 0 "[ . 1 . 2 . 3 ]" 1
69 1 10 CYS QB 1 27 HIS HE1 5.000 . 5.000 2.520 1.977 3.575 . 0 0 "[ . 1 . 2 . 3 ]" 1
70 1 11 GLY H 1 12 LYS H 3.400 . 3.400 2.893 2.558 3.258 . 0 0 "[ . 1 . 2 . 3 ]" 1
71 1 12 LYS H 1 12 LYS HA 2.800 . 2.800 2.878 2.825 2.910 0.110 3 0 "[ . 1 . 2 . 3 ]" 1
72 1 12 LYS H 1 13 ARG H 5.000 . 5.000 4.113 3.813 4.572 . 0 0 "[ . 1 . 2 . 3 ]" 1
73 1 12 LYS H 1 13 ARG QG 5.000 . 5.000 4.659 3.924 5.006 0.006 3 0 "[ . 1 . 2 . 3 ]" 1
74 1 12 LYS HA 1 12 LYS QG 3.400 . 3.400 2.286 2.016 2.573 . 0 0 "[ . 1 . 2 . 3 ]" 1
75 1 12 LYS HA 1 13 ARG H 2.800 . 2.800 2.199 2.135 2.643 . 0 0 "[ . 1 . 2 . 3 ]" 1
76 1 12 LYS QB 1 14 PHE HZ 5.000 . 5.000 3.607 2.723 4.752 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 12 LYS QB 1 23 HIS HE1 4.200 . 4.200 3.637 2.797 4.197 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 12 LYS QD 1 23 HIS HE1 3.500 . 3.500 3.230 2.137 3.517 0.017 24 0 "[ . 1 . 2 . 3 ]" 1
79 1 13 ARG H 1 13 ARG QB 3.400 . 3.400 2.300 2.145 2.877 . 0 0 "[ . 1 . 2 . 3 ]" 1
80 1 13 ARG H 1 13 ARG QG 3.400 . 3.400 3.126 2.475 3.409 0.009 20 0 "[ . 1 . 2 . 3 ]" 1
81 1 13 ARG HA 1 14 PHE H 2.800 . 2.800 2.374 2.209 2.423 . 0 0 "[ . 1 . 2 . 3 ]" 1
82 1 13 ARG HA 1 14 PHE QD 5.000 . 5.000 3.660 2.598 4.865 . 0 0 "[ . 1 . 2 . 3 ]" 1
83 1 13 ARG QB 1 14 PHE H 3.400 . 3.400 2.569 2.400 3.021 . 0 0 "[ . 1 . 2 . 3 ]" 1
84 1 13 ARG QG 1 14 PHE H 5.000 . 5.000 3.484 2.991 4.175 . 0 0 "[ . 1 . 2 . 3 ]" 1
85 1 14 PHE H 1 14 PHE QD 5.000 . 5.000 3.294 2.502 4.089 . 0 0 "[ . 1 . 2 . 3 ]" 1
86 1 14 PHE H 1 15 THR HA 5.000 . 5.000 4.808 4.724 4.947 . 0 0 "[ . 1 . 2 . 3 ]" 1
87 1 14 PHE H 1 20 LEU QD 5.000 . 5.000 4.048 3.433 5.023 0.023 27 0 "[ . 1 . 2 . 3 ]" 1
88 1 14 PHE HA 1 15 THR H 3.400 . 3.400 2.389 2.356 2.402 . 0 0 "[ . 1 . 2 . 3 ]" 1
89 1 14 PHE QB 1 15 THR H 5.000 . 5.000 2.398 2.351 2.464 . 0 0 "[ . 1 . 2 . 3 ]" 1
90 1 14 PHE QB 1 16 ARG H 4.200 . 4.200 2.384 2.182 2.588 . 0 0 "[ . 1 . 2 . 3 ]" 1
91 1 14 PHE QB 1 19 GLU H 5.000 . 5.000 4.410 4.060 4.857 . 0 0 "[ . 1 . 2 . 3 ]" 1
92 1 14 PHE QB 1 19 GLU QB 5.000 . 5.000 2.499 2.193 2.814 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 14 PHE QB 1 19 GLU QG 5.000 . 5.000 3.337 2.579 3.955 . 0 0 "[ . 1 . 2 . 3 ]" 1
94 1 14 PHE QB 1 20 LEU QB 5.000 . 5.000 4.459 3.425 4.826 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 14 PHE QD 1 19 GLU QB 5.000 . 5.000 2.152 1.929 2.740 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 14 PHE QD 1 20 LEU HA 5.000 . 5.000 3.779 2.926 4.486 . 0 0 "[ . 1 . 2 . 3 ]" 1
97 1 14 PHE QD 1 20 LEU QB 5.000 . 5.000 4.134 2.535 4.851 . 0 0 "[ . 1 . 2 . 3 ]" 1
98 1 14 PHE QD 1 20 LEU QD 5.000 . 5.000 2.432 1.907 3.844 . 0 0 "[ . 1 . 2 . 3 ]" 1
99 1 14 PHE QE 1 19 GLU HA 5.000 . 5.000 4.922 4.709 4.987 . 0 0 "[ . 1 . 2 . 3 ]" 1
100 1 14 PHE QE 1 19 GLU QB 5.000 . 5.000 3.444 3.271 3.570 . 0 0 "[ . 1 . 2 . 3 ]" 1
101 1 14 PHE QE 1 19 GLU QG 5.000 . 5.000 2.502 2.002 2.913 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 14 PHE QE 1 20 LEU HA 5.000 . 5.000 3.465 2.748 4.152 . 0 0 "[ . 1 . 2 . 3 ]" 1
103 1 14 PHE QE 1 20 LEU QB 5.000 . 5.000 4.589 3.580 5.019 0.019 26 0 "[ . 1 . 2 . 3 ]" 1
104 1 14 PHE QE 1 20 LEU QD 5.000 . 5.000 3.398 2.319 5.013 0.013 17 0 "[ . 1 . 2 . 3 ]" 1
105 1 14 PHE QE 1 23 HIS QB 4.200 . 4.200 2.452 2.154 3.249 . 0 0 "[ . 1 . 2 . 3 ]" 1
106 1 14 PHE HZ 1 23 HIS QB 5.000 . 5.000 3.228 2.608 3.857 . 0 0 "[ . 1 . 2 . 3 ]" 1
107 1 15 THR H 1 16 ARG H 5.000 . 5.000 2.126 1.966 2.371 . 0 0 "[ . 1 . 2 . 3 ]" 1
108 1 15 THR HB 1 16 ARG H 3.400 . 3.400 3.342 3.093 3.434 0.034 23 0 "[ . 1 . 2 . 3 ]" 1
109 1 15 THR HB 1 16 ARG QG 5.000 . 5.000 3.085 2.618 3.534 . 0 0 "[ . 1 . 2 . 3 ]" 1
110 1 15 THR MG 1 16 ARG H 5.000 . 5.000 4.094 3.959 4.251 . 0 0 "[ . 1 . 2 . 3 ]" 1
111 1 16 ARG H 1 16 ARG QG 3.400 . 3.400 3.254 2.933 3.435 0.035 19 0 "[ . 1 . 2 . 3 ]" 1
112 1 16 ARG H 1 19 GLU H 5.000 . 5.000 4.221 4.042 4.481 . 0 0 "[ . 1 . 2 . 3 ]" 1
113 1 16 ARG H 1 19 GLU HA 6.000 . 6.000 5.946 5.787 6.022 0.022 26 0 "[ . 1 . 2 . 3 ]" 1
114 1 16 ARG H 1 19 GLU QB 3.400 . 3.400 3.150 3.010 3.260 . 0 0 "[ . 1 . 2 . 3 ]" 1
115 1 16 ARG H 1 20 LEU H 5.000 . 5.000 5.047 5.016 5.100 0.100 23 0 "[ . 1 . 2 . 3 ]" 1
116 1 16 ARG H 1 20 LEU QD 5.000 . 5.000 4.213 3.636 5.008 0.008 27 0 "[ . 1 . 2 . 3 ]" 1
117 1 16 ARG HA 1 16 ARG QD 3.400 . 3.400 2.653 1.970 3.463 0.063 17 0 "[ . 1 . 2 . 3 ]" 1
118 1 16 ARG QB 1 19 GLU H 3.400 . 3.400 2.784 2.547 2.981 . 0 0 "[ . 1 . 2 . 3 ]" 1
119 1 16 ARG QB 1 19 GLU QG 5.000 . 5.000 4.450 3.923 5.001 0.001 25 0 "[ . 1 . 2 . 3 ]" 1
120 1 18 ASP H 1 21 GLN H 5.000 . 5.000 4.982 4.909 5.033 0.033 20 0 "[ . 1 . 2 . 3 ]" 1
121 1 18 ASP HA 1 19 GLU H 5.000 . 5.000 3.521 3.499 3.547 . 0 0 "[ . 1 . 2 . 3 ]" 1
122 1 18 ASP HA 1 21 GLN H 3.400 . 3.400 3.410 3.354 3.430 0.030 30 0 "[ . 1 . 2 . 3 ]" 1
123 1 18 ASP HA 1 21 GLN QB 3.400 . 3.400 2.769 2.273 3.193 . 0 0 "[ . 1 . 2 . 3 ]" 1
124 1 18 ASP HA 1 21 GLN QG 5.000 . 5.000 3.032 1.890 4.152 . 0 0 "[ . 1 . 2 . 3 ]" 1
125 1 18 ASP QB 1 19 GLU H 5.000 . 5.000 2.759 2.644 2.855 . 0 0 "[ . 1 . 2 . 3 ]" 1
126 1 18 ASP QB 1 20 LEU H 5.000 . 5.000 4.997 4.813 5.059 0.059 14 0 "[ . 1 . 2 . 3 ]" 1
127 1 19 GLU H 1 19 GLU HA 2.800 . 2.800 2.783 2.773 2.800 . 0 0 "[ . 1 . 2 . 3 ]" 1
128 1 19 GLU H 1 19 GLU QB 3.400 . 3.400 2.116 2.096 2.134 . 0 0 "[ . 1 . 2 . 3 ]" 1
129 1 19 GLU H 1 22 ARG H 5.000 . 5.000 4.985 4.919 5.040 0.040 7 0 "[ . 1 . 2 . 3 ]" 1
130 1 19 GLU HA 1 19 GLU QG 3.400 . 3.400 2.519 2.077 2.757 . 0 0 "[ . 1 . 2 . 3 ]" 1
131 1 19 GLU HA 1 20 LEU H 3.500 . 3.500 3.536 3.527 3.542 0.042 14 0 "[ . 1 . 2 . 3 ]" 1
132 1 19 GLU HA 1 22 ARG QB 5.000 . 5.000 4.055 3.313 4.491 . 0 0 "[ . 1 . 2 . 3 ]" 1
133 1 19 GLU HA 1 23 HIS HD2 6.000 . 6.000 6.096 6.030 6.132 0.132 11 0 "[ . 1 . 2 . 3 ]" 1
134 1 19 GLU QB 1 20 LEU H 3.400 . 3.400 2.215 2.120 2.394 . 0 0 "[ . 1 . 2 . 3 ]" 1
135 1 19 GLU QB 1 21 GLN QE 5.000 . 5.000 5.038 5.001 5.072 0.072 25 0 "[ . 1 . 2 . 3 ]" 1
136 1 19 GLU QB 1 23 HIS H 5.000 . 5.000 4.606 4.416 4.765 . 0 0 "[ . 1 . 2 . 3 ]" 1
137 1 19 GLU QB 1 23 HIS HB2 5.000 . 5.000 4.817 4.604 5.019 0.019 14 0 "[ . 1 . 2 . 3 ]" 1
138 1 19 GLU QB 1 23 HIS HD2 5.000 . 5.000 5.069 5.028 5.141 0.141 27 0 "[ . 1 . 2 . 3 ]" 1
139 1 19 GLU QG 1 23 HIS HB2 5.000 . 5.000 3.279 3.003 3.630 . 0 0 "[ . 1 . 2 . 3 ]" 1
140 1 19 GLU QG 1 23 HIS HD2 5.000 . 5.000 5.032 5.011 5.055 0.055 20 0 "[ . 1 . 2 . 3 ]" 1
141 1 20 LEU H 1 20 LEU QB 2.800 . 2.800 2.544 2.333 2.868 0.068 19 0 "[ . 1 . 2 . 3 ]" 1
142 1 20 LEU H 1 20 LEU QD 5.000 . 5.000 2.331 1.814 3.043 . 0 0 "[ . 1 . 2 . 3 ]" 1
143 1 20 LEU H 1 20 LEU HG 3.400 . 3.400 2.516 1.845 3.414 0.014 3 0 "[ . 1 . 2 . 3 ]" 1
144 1 20 LEU H 1 21 GLN H 2.800 . 2.800 2.784 2.702 2.812 0.012 8 0 "[ . 1 . 2 . 3 ]" 1
145 1 20 LEU H 1 23 HIS QB 5.000 . 5.000 4.132 4.045 4.192 . 0 0 "[ . 1 . 2 . 3 ]" 1
146 1 20 LEU HA 1 21 GLN H 5.000 . 5.000 3.516 3.488 3.539 . 0 0 "[ . 1 . 2 . 3 ]" 1
147 1 20 LEU HA 1 22 ARG H 5.000 . 5.000 4.743 4.660 4.818 . 0 0 "[ . 1 . 2 . 3 ]" 1
148 1 20 LEU HA 1 23 HIS H 3.400 . 3.400 3.522 3.470 3.578 0.178 26 0 "[ . 1 . 2 . 3 ]" 1
149 1 20 LEU HA 1 23 HIS QB 3.400 . 3.400 2.670 2.534 2.813 . 0 0 "[ . 1 . 2 . 3 ]" 1
150 1 20 LEU HA 1 23 HIS HD2 5.000 . 5.000 1.950 1.798 2.144 0.002 27 0 "[ . 1 . 2 . 3 ]" 1
151 1 20 LEU HA 1 24 LYS H 5.000 . 5.000 3.090 2.792 3.691 . 0 0 "[ . 1 . 2 . 3 ]" 1
152 1 20 LEU QB 1 21 GLN H 5.000 . 5.000 2.881 2.618 3.566 . 0 0 "[ . 1 . 2 . 3 ]" 1
153 1 20 LEU QB 1 22 ARG QG 6.000 . 6.000 5.758 5.509 6.056 0.056 23 0 "[ . 1 . 2 . 3 ]" 1
154 1 20 LEU QB 1 23 HIS QB 5.000 . 5.000 4.528 4.221 4.712 . 0 0 "[ . 1 . 2 . 3 ]" 1
155 1 20 LEU QB 1 23 HIS HD2 5.000 . 5.000 3.317 2.932 3.717 . 0 0 "[ . 1 . 2 . 3 ]" 1
156 1 20 LEU QD 1 21 GLN H 5.000 . 5.000 3.668 3.087 4.162 . 0 0 "[ . 1 . 2 . 3 ]" 1
157 1 20 LEU QD 1 23 HIS QB 5.000 . 5.000 4.353 3.668 5.024 0.024 24 0 "[ . 1 . 2 . 3 ]" 1
158 1 20 LEU QD 1 23 HIS HD2 5.000 . 5.000 3.578 2.593 4.378 . 0 0 "[ . 1 . 2 . 3 ]" 1
159 1 21 GLN H 1 21 GLN HA 2.800 . 2.800 2.813 2.790 2.830 0.030 21 0 "[ . 1 . 2 . 3 ]" 1
160 1 21 GLN H 1 21 GLN QB 2.800 . 2.800 2.394 1.995 2.702 . 0 0 "[ . 1 . 2 . 3 ]" 1
161 1 21 GLN H 1 21 GLN QG 3.400 . 3.400 2.708 1.968 3.458 0.058 25 0 "[ . 1 . 2 . 3 ]" 1
162 1 21 GLN H 1 22 ARG H 2.800 . 2.800 2.778 2.716 2.825 0.025 2 0 "[ . 1 . 2 . 3 ]" 1
163 1 21 GLN H 1 22 ARG QB 5.000 . 5.000 5.035 5.017 5.059 0.059 24 0 "[ . 1 . 2 . 3 ]" 1
164 1 21 GLN H 1 22 ARG QG 5.000 . 5.000 4.044 3.802 4.205 . 0 0 "[ . 1 . 2 . 3 ]" 1
165 1 21 GLN H 1 23 HIS QB 5.000 . 5.000 4.724 4.620 4.837 . 0 0 "[ . 1 . 2 . 3 ]" 1
166 1 21 GLN HA 1 21 GLN QB 2.800 . 2.800 2.387 2.160 2.516 . 0 0 "[ . 1 . 2 . 3 ]" 1
167 1 21 GLN HA 1 21 GLN QE 5.000 . 5.000 3.269 2.375 4.775 . 0 0 "[ . 1 . 2 . 3 ]" 1
168 1 21 GLN HA 1 23 HIS H 5.000 . 5.000 4.770 4.671 4.900 . 0 0 "[ . 1 . 2 . 3 ]" 1
169 1 21 GLN HA 1 24 LYS H 5.000 . 5.000 4.111 3.948 4.282 . 0 0 "[ . 1 . 2 . 3 ]" 1
170 1 21 GLN HA 1 24 LYS QB 5.000 . 5.000 3.738 3.019 4.079 . 0 0 "[ . 1 . 2 . 3 ]" 1
171 1 21 GLN HA 1 24 LYS QG 5.000 . 5.000 2.928 2.049 4.512 . 0 0 "[ . 1 . 2 . 3 ]" 1
172 1 21 GLN QB 1 22 ARG H 2.800 . 2.800 2.315 2.175 2.870 0.070 25 0 "[ . 1 . 2 . 3 ]" 1
173 1 22 ARG H 1 22 ARG HA 2.800 . 2.800 2.839 2.835 2.847 0.047 31 0 "[ . 1 . 2 . 3 ]" 1
174 1 22 ARG H 1 22 ARG QB 2.800 . 2.800 2.584 2.477 2.742 . 0 0 "[ . 1 . 2 . 3 ]" 1
175 1 22 ARG H 1 22 ARG QG 3.400 . 3.400 2.097 1.837 2.308 . 0 0 "[ . 1 . 2 . 3 ]" 1
176 1 22 ARG H 1 23 HIS QB 5.000 . 5.000 4.349 4.276 4.393 . 0 0 "[ . 1 . 2 . 3 ]" 1
177 1 22 ARG HA 1 22 ARG QB 2.800 . 2.800 2.182 2.154 2.251 . 0 0 "[ . 1 . 2 . 3 ]" 1
178 1 22 ARG HA 1 22 ARG QD 5.000 . 5.000 4.137 3.394 4.561 . 0 0 "[ . 1 . 2 . 3 ]" 1
179 1 22 ARG HA 1 25 ARG H 5.000 . 5.000 3.302 3.071 3.536 . 0 0 "[ . 1 . 2 . 3 ]" 1
180 1 22 ARG HA 1 25 ARG QD 4.200 . 4.200 3.305 2.271 4.263 0.063 24 0 "[ . 1 . 2 . 3 ]" 1
181 1 22 ARG QB 1 23 HIS H 3.400 . 3.400 3.184 2.491 3.470 0.070 22 0 "[ . 1 . 2 . 3 ]" 1
182 1 22 ARG QB 1 25 ARG HA 6.000 2.800 6.000 6.119 6.087 6.169 0.169 16 0 "[ . 1 . 2 . 3 ]" 1
183 1 23 HIS H 1 23 HIS QB 2.800 . 2.800 2.090 2.068 2.108 . 0 0 "[ . 1 . 2 . 3 ]" 1
184 1 23 HIS H 1 24 LYS H 2.800 . 2.800 2.660 2.498 2.790 . 0 0 "[ . 1 . 2 . 3 ]" 1
185 1 23 HIS HA 1 24 LYS H 5.000 . 5.000 3.542 3.453 3.575 . 0 0 "[ . 1 . 2 . 3 ]" 1
186 1 23 HIS HA 1 25 ARG H 5.000 . 5.000 3.967 3.630 4.107 . 0 0 "[ . 1 . 2 . 3 ]" 1
187 1 23 HIS HA 1 26 THR H 5.000 . 5.000 3.666 3.349 3.935 . 0 0 "[ . 1 . 2 . 3 ]" 1
188 1 23 HIS HA 1 26 THR MG 5.000 . 5.000 3.633 2.082 5.016 0.016 25 0 "[ . 1 . 2 . 3 ]" 1
189 1 23 HIS QB 1 23 HIS HD2 3.400 . 3.400 2.723 2.685 2.782 . 0 0 "[ . 1 . 2 . 3 ]" 1
190 1 23 HIS QB 1 24 LYS H 5.000 . 5.000 2.957 2.792 3.317 . 0 0 "[ . 1 . 2 . 3 ]" 1
191 1 23 HIS HD2 1 24 LYS H 3.400 . 3.400 2.566 2.236 2.929 . 0 0 "[ . 1 . 2 . 3 ]" 1
192 1 23 HIS HD2 1 24 LYS HA 3.400 . 3.400 3.476 3.457 3.503 0.103 20 0 "[ . 1 . 2 . 3 ]" 1
193 1 23 HIS HD2 1 24 LYS QG 5.000 . 5.000 3.849 1.844 5.082 0.082 26 0 "[ . 1 . 2 . 3 ]" 1
194 1 23 HIS HD2 1 26 THR H 6.000 2.800 6.000 6.026 6.006 6.053 0.053 30 0 "[ . 1 . 2 . 3 ]" 1
195 1 23 HIS HD2 1 27 HIS QB 5.000 . 5.000 5.023 5.003 5.045 0.045 19 0 "[ . 1 . 2 . 3 ]" 1
196 1 24 LYS H 1 24 LYS QB 2.800 . 2.800 2.328 2.161 2.460 . 0 0 "[ . 1 . 2 . 3 ]" 1
197 1 24 LYS H 1 24 LYS QG 2.800 . 2.800 2.613 2.254 2.815 0.015 24 0 "[ . 1 . 2 . 3 ]" 1
198 1 24 LYS H 1 25 ARG H 2.800 . 2.800 2.509 2.381 2.672 . 0 0 "[ . 1 . 2 . 3 ]" 1
199 1 24 LYS H 1 27 HIS QB 5.000 . 5.000 4.553 4.466 4.739 . 0 0 "[ . 1 . 2 . 3 ]" 1
200 1 24 LYS HA 1 25 ARG H 5.000 . 5.000 3.460 3.448 3.475 . 0 0 "[ . 1 . 2 . 3 ]" 1
201 1 24 LYS HA 1 26 THR H 5.000 . 5.000 3.699 3.586 3.906 . 0 0 "[ . 1 . 2 . 3 ]" 1
202 1 24 LYS HA 1 27 HIS H 5.000 . 5.000 3.307 2.773 3.732 . 0 0 "[ . 1 . 2 . 3 ]" 1
203 1 24 LYS HA 1 27 HIS HD2 2.800 . 2.800 2.319 1.997 2.551 . 0 0 "[ . 1 . 2 . 3 ]" 1
204 1 24 LYS QB 1 25 ARG H 3.400 . 3.400 3.329 2.782 3.525 0.125 16 0 "[ . 1 . 2 . 3 ]" 1
205 1 24 LYS QB 1 25 ARG QD 5.000 . 5.000 4.900 4.134 5.033 0.033 26 0 "[ . 1 . 2 . 3 ]" 1
206 1 24 LYS QG 1 27 HIS H 5.000 . 5.000 4.797 4.342 5.020 0.020 1 0 "[ . 1 . 2 . 3 ]" 1
207 1 25 ARG H 1 25 ARG HA 2.800 . 2.800 2.742 2.708 2.808 0.008 8 0 "[ . 1 . 2 . 3 ]" 1
208 1 25 ARG H 1 25 ARG QB 2.800 . 2.800 2.108 2.023 2.535 . 0 0 "[ . 1 . 2 . 3 ]" 1
209 1 25 ARG H 1 26 THR H 2.800 . 2.800 2.770 2.585 2.836 0.036 26 0 "[ . 1 . 2 . 3 ]" 1
210 1 25 ARG HA 1 31 LYS QB 5.000 . 5.000 4.540 3.076 5.003 0.003 27 0 "[ . 1 . 2 . 3 ]" 1
211 1 25 ARG QB 1 26 THR H 3.400 . 3.400 2.913 2.803 3.458 0.058 26 0 "[ . 1 . 2 . 3 ]" 1
212 1 26 THR H 1 26 THR HB 3.400 . 3.400 3.232 2.827 3.428 0.028 23 0 "[ . 1 . 2 . 3 ]" 1
213 1 26 THR H 1 27 HIS H 2.800 . 2.800 2.531 2.099 2.810 0.010 31 0 "[ . 1 . 2 . 3 ]" 1
214 1 26 THR H 1 27 HIS QB 5.000 . 5.000 3.765 3.410 3.909 . 0 0 "[ . 1 . 2 . 3 ]" 1
215 1 26 THR HA 1 26 THR HB 2.800 . 2.800 2.560 2.395 2.778 . 0 0 "[ . 1 . 2 . 3 ]" 1
216 1 26 THR HA 1 27 HIS H 3.400 . 3.400 2.975 2.738 3.427 0.027 5 0 "[ . 1 . 2 . 3 ]" 1
217 1 27 HIS H 1 27 HIS QB 3.400 . 3.400 2.219 2.036 2.877 . 0 0 "[ . 1 . 2 . 3 ]" 1
218 1 27 HIS H 1 28 THR MG 5.000 . 5.000 4.331 3.051 5.007 0.007 1 0 "[ . 1 . 2 . 3 ]" 1
219 1 29 GLY QA 1 30 GLU H 5.000 . 5.000 2.476 2.111 2.825 . 0 0 "[ . 1 . 2 . 3 ]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 2:58:12 PM GMT (wattos1)