NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
376877 |
1fwo   |
4645 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fwo
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 195
_Distance_constraint_stats_list.Viol_count 131
_Distance_constraint_stats_list.Viol_total 38.801
_Distance_constraint_stats_list.Viol_max 0.142
_Distance_constraint_stats_list.Viol_rms 0.0101
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0296
_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 ASP 0.124 0.101 7 0 "[ . 1]"
1 2 HIS 0.267 0.089 9 0 "[ . 1]"
1 3 VAL 0.076 0.047 2 0 "[ . 1]"
1 4 CYS 0.229 0.121 9 0 "[ . 1]"
1 5 ASP 0.046 0.019 6 0 "[ . 1]"
1 6 ASP 0.042 0.042 7 0 "[ . 1]"
1 7 ASN 0.010 0.010 3 0 "[ . 1]"
1 8 PHE 0.066 0.042 7 0 "[ . 1]"
1 9 SER 0.160 0.058 10 0 "[ . 1]"
1 10 CYS 0.177 0.047 2 0 "[ . 1]"
1 11 PRO 0.294 0.101 7 0 "[ . 1]"
1 12 ALA 0.216 0.051 4 0 "[ . 1]"
1 13 GLY 0.124 0.051 4 0 "[ . 1]"
1 14 SER 0.178 0.061 10 0 "[ . 1]"
1 15 THR 0.124 0.040 1 0 "[ . 1]"
1 16 CYS 0.130 0.040 1 0 "[ . 1]"
1 17 SER 0.228 0.078 6 0 "[ . 1]"
1 18 SER 0.681 0.142 10 0 "[ . 1]"
1 19 ALA 0.633 0.079 8 0 "[ . 1]"
1 20 PHE 0.714 0.098 8 0 "[ . 1]"
1 21 GLY 0.054 0.030 5 0 "[ . 1]"
1 22 PHE 0.001 0.001 6 0 "[ . 1]"
1 23 ARG 0.013 0.012 6 0 "[ . 1]"
1 24 ASN 0.130 0.041 5 0 "[ . 1]"
1 25 LEU 0.061 0.030 5 0 "[ . 1]"
1 26 SER 0.169 0.044 4 0 "[ . 1]"
1 27 LEU 0.524 0.098 8 0 "[ . 1]"
1 28 VAL 0.436 0.079 8 0 "[ . 1]"
1 29 TRP 0.799 0.121 9 0 "[ . 1]"
1 30 GLY 0.559 0.142 10 0 "[ . 1]"
1 31 CYS 0.062 0.031 10 0 "[ . 1]"
1 32 SER 0.069 0.038 4 0 "[ . 1]"
1 33 PRO 0.185 0.068 8 0 "[ . 1]"
1 34 VAL 0.114 0.031 2 0 "[ . 1]"
1 35 GLU 0.068 0.068 8 0 "[ . 1]"
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 ASP HA 1 11 PRO HA 1.800 . 3.000 2.619 2.126 3.101 0.101 7 0 "[ . 1]" 1
2 1 1 ASP QB 1 3 VAL QG 1.800 . 5.500 4.377 2.669 5.427 . 0 0 "[ . 1]" 1
3 1 1 ASP QB 1 9 SER QB 1.800 . 5.000 4.026 2.941 5.023 0.023 7 0 "[ . 1]" 1
4 1 2 HIS H 1 9 SER QB 1.800 . 5.000 4.343 3.723 4.983 . 0 0 "[ . 1]" 1
5 1 2 HIS H 1 10 CYS H 1.800 . 5.000 3.729 2.111 4.976 . 0 0 "[ . 1]" 1
6 1 2 HIS H 1 10 CYS QB 1.800 . 5.000 4.171 3.316 5.013 0.013 7 0 "[ . 1]" 1
7 1 2 HIS H 1 11 PRO HA 1.800 . 5.000 3.092 2.658 3.620 . 0 0 "[ . 1]" 1
8 1 2 HIS H 1 11 PRO QB 1.800 . 5.000 4.777 4.373 5.089 0.089 9 0 "[ . 1]" 1
9 1 2 HIS HA 1 3 VAL QG 1.800 . 5.500 3.407 2.836 4.321 . 0 0 "[ . 1]" 1
10 1 2 HIS HD2 1 12 ALA HA 1.800 . 5.000 3.760 1.939 5.049 0.049 6 0 "[ . 1]" 1
11 1 2 HIS HD2 1 12 ALA MB 1.800 . 5.500 4.089 2.905 5.407 . 0 0 "[ . 1]" 1
12 1 3 VAL HA 1 9 SER HA 1.800 . 5.000 2.354 1.826 4.823 . 0 0 "[ . 1]" 1
13 1 3 VAL HA 1 9 SER QB 1.800 . 5.000 3.195 2.511 4.197 . 0 0 "[ . 1]" 1
14 1 3 VAL QG 1 4 CYS HA 1.800 . 5.500 3.726 3.208 4.468 . 0 0 "[ . 1]" 1
15 1 3 VAL QG 1 5 ASP HA 1.800 . 5.500 4.699 4.267 5.156 . 0 0 "[ . 1]" 1
16 1 3 VAL QG 1 5 ASP QB 1.800 . 5.500 5.092 4.537 5.519 0.019 6 0 "[ . 1]" 1
17 1 3 VAL QG 1 6 ASP H 1.800 . 5.500 3.085 1.851 5.155 . 0 0 "[ . 1]" 1
18 1 3 VAL QG 1 6 ASP HA 1.800 . 5.500 3.128 1.938 4.686 . 0 0 "[ . 1]" 1
19 1 3 VAL QG 1 8 PHE H 1.800 . 5.500 4.335 3.419 5.224 . 0 0 "[ . 1]" 1
20 1 3 VAL QG 1 9 SER QB 1.800 . 5.500 3.339 2.680 4.680 . 0 0 "[ . 1]" 1
21 1 3 VAL QG 1 10 CYS H 1.800 . 5.500 4.807 3.713 5.547 0.047 2 0 "[ . 1]" 1
22 1 4 CYS H 1 8 PHE H 1.800 . 5.000 4.112 2.936 4.998 . 0 0 "[ . 1]" 1
23 1 4 CYS H 1 9 SER HA 1.800 . 5.000 3.133 1.903 4.830 . 0 0 "[ . 1]" 1
24 1 4 CYS H 1 9 SER QB 1.800 . 5.000 4.342 3.268 5.058 0.058 10 0 "[ . 1]" 1
25 1 4 CYS HA 1 8 PHE QB 1.800 . 5.000 4.671 4.141 5.012 0.012 7 0 "[ . 1]" 1
26 1 4 CYS HA 1 29 TRP HH2 1.800 . 5.000 4.222 3.279 5.002 0.002 5 0 "[ . 1]" 1
27 1 4 CYS HA 1 29 TRP HZ3 1.800 . 5.000 4.318 3.085 4.989 . 0 0 "[ . 1]" 1
28 1 4 CYS QB 1 8 PHE QB 1.800 . 5.000 2.310 1.847 2.858 . 0 0 "[ . 1]" 1
29 1 4 CYS QB 1 8 PHE QD 1.800 . 5.000 2.834 2.202 3.500 . 0 0 "[ . 1]" 1
30 1 4 CYS QB 1 8 PHE QE 1.800 . 5.000 4.610 3.353 5.012 0.012 2 0 "[ . 1]" 1
31 1 4 CYS QB 1 29 TRP HE3 1.800 . 5.000 3.766 2.153 5.121 0.121 9 0 "[ . 1]" 1
32 1 4 CYS QB 1 29 TRP HZ3 1.800 . 5.000 2.841 1.976 4.328 . 0 0 "[ . 1]" 1
33 1 5 ASP HA 1 29 TRP HZ2 1.800 . 5.000 4.449 2.549 5.016 0.016 10 0 "[ . 1]" 1
34 1 5 ASP QB 1 29 TRP HE1 1.800 . 5.000 3.737 1.974 4.451 . 0 0 "[ . 1]" 1
35 1 5 ASP QB 1 29 TRP HZ2 1.800 . 5.000 2.522 1.844 3.743 . 0 0 "[ . 1]" 1
36 1 6 ASP H 1 8 PHE H 1.800 . 5.000 4.059 3.475 4.566 . 0 0 "[ . 1]" 1
37 1 6 ASP HA 1 7 ASN HA 1.800 . 5.000 4.679 4.487 4.818 . 0 0 "[ . 1]" 1
38 1 6 ASP HA 1 8 PHE H 1.800 . 5.000 3.945 3.186 4.430 . 0 0 "[ . 1]" 1
39 1 6 ASP QB 1 8 PHE H 1.800 . 5.000 4.571 3.961 5.042 0.042 7 0 "[ . 1]" 1
40 1 7 ASN QD 1 8 PHE H 1.800 . 5.000 4.329 2.839 4.963 . 0 0 "[ . 1]" 1
41 1 7 ASN QD 1 29 TRP H 1.800 . 5.000 4.590 3.834 5.010 0.010 3 0 "[ . 1]" 1
42 1 8 PHE QD 1 9 SER H 1.800 . 5.000 2.600 2.108 3.173 . 0 0 "[ . 1]" 1
43 1 8 PHE QE 1 30 GLY QA 1.800 . 5.000 3.438 1.994 4.502 . 0 0 "[ . 1]" 1
44 1 8 PHE QE 1 31 CYS H 1.800 . 5.000 3.403 2.012 4.808 . 0 0 "[ . 1]" 1
45 1 8 PHE QE 1 31 CYS QB 1.800 . 5.000 2.980 2.223 4.317 . 0 0 "[ . 1]" 1
46 1 9 SER HA 1 10 CYS QB 1.800 . 5.000 4.078 3.600 4.580 . 0 0 "[ . 1]" 1
47 1 9 SER QB 1 10 CYS H 1.800 . 3.000 2.689 2.035 3.029 0.029 9 0 "[ . 1]" 1
48 1 10 CYS HA 1 11 PRO QB 1.800 . 5.000 4.597 4.549 4.734 . 0 0 "[ . 1]" 1
49 1 10 CYS HA 1 11 PRO QG 1.800 . 5.000 3.940 3.821 4.158 . 0 0 "[ . 1]" 1
50 1 10 CYS HA 1 31 CYS QB 1.800 . 5.000 4.489 3.104 5.009 0.009 10 0 "[ . 1]" 1
51 1 10 CYS QB 1 11 PRO QG 1.800 . 5.000 4.245 3.686 5.018 0.018 6 0 "[ . 1]" 1
52 1 10 CYS QB 1 14 SER QB 1.800 . 5.000 2.500 1.795 3.344 0.005 2 0 "[ . 1]" 1
53 1 10 CYS QB 1 15 THR H 1.800 . 5.000 4.329 3.759 4.976 . 0 0 "[ . 1]" 1
54 1 10 CYS QB 1 15 THR HA 1.800 . 5.000 4.555 3.895 5.024 0.024 9 0 "[ . 1]" 1
55 1 10 CYS QB 1 31 CYS QB 1.800 . 5.000 3.566 2.048 4.082 . 0 0 "[ . 1]" 1
56 1 11 PRO HA 1 12 ALA MB 1.800 . 5.500 4.167 3.650 4.966 . 0 0 "[ . 1]" 1
57 1 11 PRO QB 1 12 ALA MB 1.800 . 5.500 3.579 2.980 4.069 . 0 0 "[ . 1]" 1
58 1 11 PRO QB 1 13 GLY H 1.800 . 5.000 3.211 2.231 4.605 . 0 0 "[ . 1]" 1
59 1 11 PRO QD 1 12 ALA H 1.800 . 5.000 4.152 2.779 4.971 . 0 0 "[ . 1]" 1
60 1 11 PRO QD 1 13 GLY H 1.800 . 5.000 4.229 3.329 4.996 . 0 0 "[ . 1]" 1
61 1 11 PRO QG 1 12 ALA H 1.800 . 5.000 3.392 1.855 4.650 . 0 0 "[ . 1]" 1
62 1 11 PRO QG 1 12 ALA MB 1.800 . 5.500 4.453 3.233 5.122 . 0 0 "[ . 1]" 1
63 1 11 PRO QG 1 13 GLY H 1.800 . 5.000 3.228 2.608 4.418 . 0 0 "[ . 1]" 1
64 1 12 ALA H 1 14 SER H 1.800 . 5.000 4.408 2.764 5.011 0.011 2 0 "[ . 1]" 1
65 1 12 ALA MB 1 13 GLY H 1.800 . 3.500 2.941 1.948 3.551 0.051 4 0 "[ . 1]" 1
66 1 12 ALA MB 1 13 GLY QA 1.800 . 5.500 3.669 3.345 3.868 . 0 0 "[ . 1]" 1
67 1 12 ALA MB 1 14 SER H 1.800 . 5.500 4.437 2.979 5.215 . 0 0 "[ . 1]" 1
68 1 12 ALA MB 1 34 VAL QG 1.800 . 5.500 5.101 4.110 5.530 0.030 9 0 "[ . 1]" 1
69 1 13 GLY H 1 14 SER H 1.800 . 3.000 2.700 2.296 3.022 0.022 6 0 "[ . 1]" 1
70 1 13 GLY H 1 34 VAL QG 1.800 . 5.500 5.164 4.581 5.518 0.018 6 0 "[ . 1]" 1
71 1 13 GLY QA 1 34 VAL HB 1.800 . 5.000 4.677 4.001 5.003 0.003 4 0 "[ . 1]" 1
72 1 13 GLY QA 1 34 VAL QG 1.800 . 5.500 3.292 2.606 4.343 . 0 0 "[ . 1]" 1
73 1 14 SER HA 1 15 THR H 1.800 . 3.000 2.749 2.409 2.999 . 0 0 "[ . 1]" 1
74 1 14 SER HA 1 15 THR MG 1.800 . 5.500 4.871 3.715 5.403 . 0 0 "[ . 1]" 1
75 1 14 SER HA 1 33 PRO HA 1.800 . 2.500 2.249 1.910 2.561 0.061 10 0 "[ . 1]" 1
76 1 14 SER HA 1 34 VAL HA 1.800 . 5.000 4.609 4.145 5.031 0.031 2 0 "[ . 1]" 1
77 1 14 SER HA 1 34 VAL QG 1.800 . 3.500 3.184 2.768 3.503 0.003 3 0 "[ . 1]" 1
78 1 14 SER QB 1 15 THR MG 1.800 . 5.500 4.880 4.218 5.296 . 0 0 "[ . 1]" 1
79 1 14 SER QB 1 31 CYS HA 1.800 . 5.000 3.965 2.772 4.772 . 0 0 "[ . 1]" 1
80 1 14 SER QB 1 31 CYS QB 1.800 . 5.000 3.179 1.845 3.948 . 0 0 "[ . 1]" 1
81 1 14 SER QB 1 32 SER H 1.800 . 5.000 3.249 2.554 4.357 . 0 0 "[ . 1]" 1
82 1 14 SER QB 1 33 PRO HA 1.800 . 5.000 3.454 2.784 4.124 . 0 0 "[ . 1]" 1
83 1 14 SER QB 1 34 VAL QG 1.800 . 5.500 4.634 4.296 4.885 . 0 0 "[ . 1]" 1
84 1 15 THR H 1 31 CYS QB 1.800 . 5.000 4.213 2.415 5.014 0.014 10 0 "[ . 1]" 1
85 1 15 THR H 1 32 SER H 1.800 . 3.000 2.467 1.921 2.903 . 0 0 "[ . 1]" 1
86 1 15 THR H 1 32 SER HA 1.800 . 5.000 4.449 3.975 4.786 . 0 0 "[ . 1]" 1
87 1 15 THR H 1 32 SER QB 1.800 . 5.000 3.823 2.994 4.620 . 0 0 "[ . 1]" 1
88 1 15 THR H 1 33 PRO HA 1.800 . 5.000 4.135 3.581 4.973 . 0 0 "[ . 1]" 1
89 1 15 THR H 1 34 VAL QG 1.800 . 5.500 4.722 3.394 5.377 . 0 0 "[ . 1]" 1
90 1 15 THR HA 1 16 CYS QB 1.800 . 5.000 4.279 3.944 4.557 . 0 0 "[ . 1]" 1
91 1 15 THR HA 1 32 SER H 1.800 . 5.000 4.659 4.069 4.986 . 0 0 "[ . 1]" 1
92 1 15 THR HB 1 32 SER H 1.800 . 5.000 3.982 2.958 4.739 . 0 0 "[ . 1]" 1
93 1 15 THR MG 1 16 CYS H 1.800 . 5.500 2.867 1.845 3.931 . 0 0 "[ . 1]" 1
94 1 15 THR MG 1 16 CYS HA 1.800 . 5.500 4.490 3.651 5.540 0.040 1 0 "[ . 1]" 1
95 1 15 THR MG 1 16 CYS QB 1.800 . 5.500 4.223 3.283 5.059 . 0 0 "[ . 1]" 1
96 1 15 THR MG 1 32 SER H 1.800 . 5.500 4.386 2.031 5.086 . 0 0 "[ . 1]" 1
97 1 15 THR MG 1 32 SER QB 1.800 . 5.500 4.172 2.282 5.538 0.038 4 0 "[ . 1]" 1
98 1 15 THR MG 1 34 VAL QG 1.800 . 5.500 3.955 1.951 5.065 . 0 0 "[ . 1]" 1
99 1 16 CYS HA 1 17 SER H 1.800 . 2.500 2.288 2.186 2.493 . 0 0 "[ . 1]" 1
100 1 16 CYS HA 1 29 TRP HE3 1.800 . 5.000 3.679 2.986 4.287 . 0 0 "[ . 1]" 1
101 1 16 CYS HA 1 31 CYS HA 1.800 . 5.000 2.860 1.825 3.657 . 0 0 "[ . 1]" 1
102 1 16 CYS QB 1 29 TRP HE3 1.800 . 5.000 3.108 1.851 5.036 0.036 9 0 "[ . 1]" 1
103 1 16 CYS QB 1 29 TRP HH2 1.800 . 5.000 4.091 3.230 4.747 . 0 0 "[ . 1]" 1
104 1 16 CYS QB 1 29 TRP HZ3 1.800 . 3.000 2.456 1.763 3.018 0.037 10 0 "[ . 1]" 1
105 1 17 SER H 1 29 TRP HE3 1.800 . 5.000 3.247 2.444 3.823 . 0 0 "[ . 1]" 1
106 1 17 SER H 1 29 TRP HZ3 1.800 . 5.000 4.443 2.094 5.013 0.013 5 0 "[ . 1]" 1
107 1 17 SER H 1 30 GLY H 1.800 . 5.000 3.686 2.612 4.953 . 0 0 "[ . 1]" 1
108 1 17 SER QB 1 19 ALA H 1.800 . 5.000 4.732 3.198 5.039 0.039 7 0 "[ . 1]" 1
109 1 17 SER QB 1 29 TRP HE3 1.800 . 5.000 4.029 1.883 5.078 0.078 6 0 "[ . 1]" 1
110 1 18 SER H 1 19 ALA MB 1.800 . 5.500 4.343 3.472 4.870 . 0 0 "[ . 1]" 1
111 1 18 SER H 1 29 TRP HE3 1.800 . 5.000 3.207 2.372 4.514 . 0 0 "[ . 1]" 1
112 1 18 SER H 1 29 TRP HZ3 1.800 . 5.000 4.629 3.865 5.048 0.048 9 0 "[ . 1]" 1
113 1 18 SER HA 1 19 ALA MB 1.800 . 5.500 3.995 3.567 4.578 . 0 0 "[ . 1]" 1
114 1 18 SER HA 1 29 TRP QB 1.800 . 5.000 3.597 2.594 4.923 . 0 0 "[ . 1]" 1
115 1 18 SER HA 1 29 TRP HE3 1.800 . 5.000 3.563 3.165 3.904 . 0 0 "[ . 1]" 1
116 1 18 SER HA 1 29 TRP HZ3 1.800 . 5.000 4.321 2.878 5.039 0.039 10 0 "[ . 1]" 1
117 1 18 SER HA 1 30 GLY H 1.800 . 5.000 5.047 4.969 5.142 0.142 10 0 "[ . 1]" 1
118 1 19 ALA H 1 27 LEU QD 1.800 . 5.500 4.417 3.267 5.523 0.023 7 0 "[ . 1]" 1
119 1 19 ALA H 1 28 VAL QG 1.800 . 5.500 5.097 3.454 5.579 0.079 8 0 "[ . 1]" 1
120 1 19 ALA HA 1 20 PHE QB 1.800 . 5.000 4.494 4.007 5.014 0.014 10 0 "[ . 1]" 1
121 1 19 ALA HA 1 27 LEU QD 1.800 . 5.500 4.423 2.398 5.578 0.078 3 0 "[ . 1]" 1
122 1 19 ALA HA 1 29 TRP HD1 1.800 . 5.000 4.647 2.451 5.062 0.062 9 0 "[ . 1]" 1
123 1 19 ALA MB 1 20 PHE H 1.800 . 3.500 2.221 1.950 2.605 . 0 0 "[ . 1]" 1
124 1 19 ALA MB 1 20 PHE HA 1.800 . 5.500 4.058 3.826 4.380 . 0 0 "[ . 1]" 1
125 1 19 ALA MB 1 20 PHE QB 1.800 . 5.500 3.910 3.007 4.723 . 0 0 "[ . 1]" 1
126 1 19 ALA MB 1 20 PHE QD 1.800 . 5.500 3.604 2.381 4.389 . 0 0 "[ . 1]" 1
127 1 19 ALA MB 1 20 PHE QE 1.800 . 5.500 4.632 2.792 5.540 0.040 5 0 "[ . 1]" 1
128 1 19 ALA MB 1 27 LEU HA 1.800 . 5.500 4.018 1.903 5.392 . 0 0 "[ . 1]" 1
129 1 19 ALA MB 1 27 LEU QD 1.800 . 5.500 4.074 2.066 5.531 0.031 3 0 "[ . 1]" 1
130 1 19 ALA MB 1 28 VAL HB 1.800 . 5.500 5.037 3.721 5.534 0.034 2 0 "[ . 1]" 1
131 1 19 ALA MB 1 28 VAL QG 1.800 . 5.500 4.207 2.616 5.303 . 0 0 "[ . 1]" 1
132 1 20 PHE HA 1 27 LEU HA 1.800 . 5.000 4.378 2.245 5.098 0.098 8 0 "[ . 1]" 1
133 1 20 PHE HA 1 27 LEU QD 1.800 . 5.500 5.035 4.359 5.514 0.014 5 0 "[ . 1]" 1
134 1 20 PHE QB 1 24 ASN H 1.800 . 5.000 4.079 2.488 5.006 0.006 4 0 "[ . 1]" 1
135 1 20 PHE QB 1 24 ASN HA 1.800 . 5.000 3.484 1.887 5.031 0.031 8 0 "[ . 1]" 1
136 1 20 PHE QB 1 25 LEU H 1.800 . 5.000 3.773 2.389 4.922 . 0 0 "[ . 1]" 1
137 1 20 PHE QB 1 27 LEU HA 1.800 . 5.000 3.810 2.085 5.029 0.029 7 0 "[ . 1]" 1
138 1 20 PHE QB 1 27 LEU QD 1.800 . 5.500 4.391 2.260 5.552 0.052 5 0 "[ . 1]" 1
139 1 20 PHE QB 1 28 VAL HB 1.800 . 5.000 4.215 2.739 5.077 0.077 7 0 "[ . 1]" 1
140 1 20 PHE QB 1 28 VAL QG 1.800 . 5.500 3.959 2.759 4.910 . 0 0 "[ . 1]" 1
141 1 20 PHE QD 1 21 GLY H 1.800 . 5.000 3.522 1.944 4.872 . 0 0 "[ . 1]" 1
142 1 20 PHE QD 1 24 ASN HA 1.800 . 5.000 3.498 2.733 5.008 0.008 8 0 "[ . 1]" 1
143 1 20 PHE QD 1 24 ASN QB 1.800 . 5.000 4.417 2.140 5.001 0.001 5 0 "[ . 1]" 1
144 1 20 PHE QD 1 25 LEU QD 1.800 . 5.500 4.217 2.334 5.507 0.007 2 0 "[ . 1]" 1
145 1 20 PHE QD 1 26 SER H 1.800 . 5.000 3.194 2.083 4.420 . 0 0 "[ . 1]" 1
146 1 20 PHE QD 1 27 LEU HA 1.800 . 5.000 3.005 2.209 4.061 . 0 0 "[ . 1]" 1
147 1 20 PHE QD 1 27 LEU QD 1.800 . 5.500 3.592 2.655 4.357 . 0 0 "[ . 1]" 1
148 1 20 PHE QD 1 28 VAL HB 1.800 . 5.000 4.370 3.006 5.037 0.037 10 0 "[ . 1]" 1
149 1 20 PHE QD 1 28 VAL QG 1.800 . 5.500 3.967 2.058 5.041 . 0 0 "[ . 1]" 1
150 1 20 PHE QE 1 26 SER H 1.800 . 5.000 4.337 2.643 5.044 0.044 4 0 "[ . 1]" 1
151 1 20 PHE QE 1 27 LEU QD 1.800 . 5.500 3.578 1.863 5.378 . 0 0 "[ . 1]" 1
152 1 21 GLY QA 1 25 LEU QD 1.800 . 5.500 5.019 4.344 5.530 0.030 5 0 "[ . 1]" 1
153 1 22 PHE QD 1 23 ARG H 1.800 . 5.000 2.906 1.988 3.790 . 0 0 "[ . 1]" 1
154 1 22 PHE QD 1 23 ARG HA 1.800 . 5.000 4.227 3.677 4.700 . 0 0 "[ . 1]" 1
155 1 22 PHE QD 1 23 ARG QB 1.800 . 5.000 2.839 1.980 3.904 . 0 0 "[ . 1]" 1
156 1 22 PHE QD 1 23 ARG QG 1.800 . 5.000 4.167 3.225 4.784 . 0 0 "[ . 1]" 1
157 1 22 PHE QE 1 23 ARG H 1.800 . 5.000 4.137 3.452 5.001 0.001 6 0 "[ . 1]" 1
158 1 22 PHE QE 1 23 ARG QG 1.800 . 5.000 4.046 2.749 4.990 . 0 0 "[ . 1]" 1
159 1 22 PHE QE 1 25 LEU QD 1.800 . 5.500 4.018 2.410 5.017 . 0 0 "[ . 1]" 1
160 1 23 ARG QB 1 24 ASN H 1.800 . 3.000 2.309 1.863 3.012 0.012 6 0 "[ . 1]" 1
161 1 23 ARG QD 1 25 LEU QD 1.800 . 5.500 3.505 1.868 4.780 . 0 0 "[ . 1]" 1
162 1 23 ARG HE 1 25 LEU QD 1.800 . 5.500 4.230 2.399 5.453 . 0 0 "[ . 1]" 1
163 1 23 ARG QG 1 24 ASN H 1.800 . 5.000 3.262 1.961 4.499 . 0 0 "[ . 1]" 1
164 1 24 ASN H 1 25 LEU H 1.800 . 5.000 2.939 2.240 4.640 . 0 0 "[ . 1]" 1
165 1 24 ASN H 1 26 SER H 1.800 . 5.000 4.779 4.039 5.041 0.041 5 0 "[ . 1]" 1
166 1 24 ASN HA 1 26 SER H 1.800 . 5.000 3.831 3.187 4.360 . 0 0 "[ . 1]" 1
167 1 25 LEU QB 1 26 SER H 1.800 . 5.000 3.395 2.190 3.956 . 0 0 "[ . 1]" 1
168 1 25 LEU QD 1 26 SER H 1.800 . 5.500 3.563 2.615 3.907 . 0 0 "[ . 1]" 1
169 1 26 SER QB 1 28 VAL HB 1.800 . 5.000 4.024 3.510 4.946 . 0 0 "[ . 1]" 1
170 1 26 SER QB 1 28 VAL QG 1.800 . 5.500 2.888 2.152 4.082 . 0 0 "[ . 1]" 1
171 1 27 LEU QB 1 29 TRP HZ2 1.800 . 5.000 4.441 3.581 5.034 0.034 8 0 "[ . 1]" 1
172 1 27 LEU QD 1 29 TRP QB 1.800 . 5.500 4.929 4.329 5.510 0.010 8 0 "[ . 1]" 1
173 1 27 LEU QD 1 29 TRP HD1 1.800 . 5.500 3.466 2.286 4.305 . 0 0 "[ . 1]" 1
174 1 27 LEU QD 1 29 TRP HH2 1.800 . 5.500 5.198 4.146 5.521 0.021 5 0 "[ . 1]" 1
175 1 27 LEU QD 1 29 TRP HZ2 1.800 . 5.500 3.392 2.236 3.851 . 0 0 "[ . 1]" 1
176 1 28 VAL HA 1 29 TRP H 1.800 . 3.000 2.365 2.230 2.562 . 0 0 "[ . 1]" 1
177 1 28 VAL HA 1 29 TRP HD1 1.800 . 5.000 3.305 2.432 3.903 . 0 0 "[ . 1]" 1
178 1 28 VAL HB 1 29 TRP HD1 1.800 . 5.000 4.598 4.083 5.017 0.017 5 0 "[ . 1]" 1
179 1 28 VAL QG 1 29 TRP H 1.800 . 5.500 2.937 1.761 3.614 0.039 5 0 "[ . 1]" 1
180 1 29 TRP HA 1 30 GLY H 1.800 . 3.000 2.691 2.211 3.051 0.051 6 0 "[ . 1]" 1
181 1 29 TRP HE3 1 30 GLY H 1.800 . 5.000 3.249 2.046 4.412 . 0 0 "[ . 1]" 1
182 1 31 CYS HA 1 32 SER H 1.800 . 2.500 2.319 2.211 2.531 0.031 10 0 "[ . 1]" 1
183 1 32 SER HA 1 33 PRO QB 1.800 . 5.000 4.574 4.547 4.638 . 0 0 "[ . 1]" 1
184 1 32 SER HA 1 33 PRO QD 1.800 . 5.000 2.001 1.910 2.211 . 0 0 "[ . 1]" 1
185 1 32 SER HA 1 33 PRO QG 1.800 . 5.000 3.915 3.818 4.145 . 0 0 "[ . 1]" 1
186 1 33 PRO HA 1 34 VAL HA 1.800 . 5.000 4.542 4.433 4.843 . 0 0 "[ . 1]" 1
187 1 33 PRO HA 1 34 VAL HB 1.800 . 5.000 4.492 4.311 4.723 . 0 0 "[ . 1]" 1
188 1 33 PRO HA 1 34 VAL QG 1.800 . 5.500 3.532 3.039 3.807 . 0 0 "[ . 1]" 1
189 1 33 PRO HA 1 35 GLU H 1.800 . 5.000 4.338 3.507 5.068 0.068 8 0 "[ . 1]" 1
190 1 33 PRO QB 1 34 VAL QG 1.800 . 5.500 3.979 3.308 4.493 . 0 0 "[ . 1]" 1
191 1 33 PRO QD 1 34 VAL H 1.800 . 5.000 4.810 4.096 5.013 0.013 6 0 "[ . 1]" 1
192 1 33 PRO QG 1 34 VAL H 1.800 . 5.500 4.606 4.384 4.754 . 0 0 "[ . 1]" 1
193 1 34 VAL QG 1 35 GLU H 1.800 . 5.000 3.235 2.041 3.724 . 0 0 "[ . 1]" 1
194 1 34 VAL QG 1 35 GLU HA 1.800 . 5.500 3.913 3.489 4.984 . 0 0 "[ . 1]" 1
195 1 34 VAL QG 1 35 GLU QG 1.800 . 5.500 4.243 3.452 4.986 . 0 0 "[ . 1]" 1
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