NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396565 |
1skh   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1skh
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 180
_Distance_constraint_stats_list.Viol_count 248
_Distance_constraint_stats_list.Viol_total 140.647
_Distance_constraint_stats_list.Viol_max 0.150
_Distance_constraint_stats_list.Viol_rms 0.0102
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0258
_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 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 2 VAL 0.557 0.121 12 0 "[ . 1 . 2 ]"
1 3 LYS 0.736 0.121 12 0 "[ . 1 . 2 ]"
1 4 SER 0.867 0.102 11 0 "[ . 1 . 2 ]"
1 5 LYS 0.776 0.102 11 0 "[ . 1 . 2 ]"
1 6 ILE 0.891 0.138 22 0 "[ . 1 . 2 ]"
1 7 GLY 0.672 0.138 22 0 "[ . 1 . 2 ]"
1 8 SER 0.243 0.119 16 0 "[ . 1 . 2 ]"
1 9 TRP 0.279 0.119 16 0 "[ . 1 . 2 ]"
1 10 ILE 0.238 0.114 19 0 "[ . 1 . 2 ]"
1 11 LEU 0.079 0.044 21 0 "[ . 1 . 2 ]"
1 12 VAL 0.639 0.137 21 0 "[ . 1 . 2 ]"
1 13 LEU 0.446 0.150 21 0 "[ . 1 . 2 ]"
1 14 PHE 0.447 0.150 21 0 "[ . 1 . 2 ]"
1 15 VAL 1.475 0.137 21 0 "[ . 1 . 2 ]"
1 16 ALA 0.019 0.010 17 0 "[ . 1 . 2 ]"
1 17 MET 0.019 0.011 21 0 "[ . 1 . 2 ]"
1 18 TRP 0.076 0.027 17 0 "[ . 1 . 2 ]"
1 19 SER 0.141 0.032 17 0 "[ . 1 . 2 ]"
1 20 ASP 0.050 0.024 17 0 "[ . 1 . 2 ]"
1 21 VAL 0.830 0.124 18 0 "[ . 1 . 2 ]"
1 22 GLY 0.678 0.124 18 0 "[ . 1 . 2 ]"
1 23 LEU 0.008 0.006 2 0 "[ . 1 . 2 ]"
1 24 CYS 0.123 0.084 5 0 "[ . 1 . 2 ]"
1 25 LYS 0.591 0.092 22 0 "[ . 1 . 2 ]"
1 26 LYS 0.556 0.092 22 0 "[ . 1 . 2 ]"
1 27 ARG 0.081 0.051 10 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 1 MET HA 1 2 VAL H . . 4.500 2.827 2.209 3.645 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 VAL H 1 3 LYS H . . 4.500 4.105 2.337 4.499 . 0 0 "[ . 1 . 2 ]" 1
3 1 2 VAL HA 1 3 LYS H . . 3.500 2.944 2.291 3.621 0.121 12 0 "[ . 1 . 2 ]" 1
4 1 2 VAL HB 1 3 LYS H . . 3.500 3.119 1.947 3.560 0.060 20 0 "[ . 1 . 2 ]" 1
5 1 2 VAL HB 1 5 LYS H . . 6.000 4.262 1.950 6.076 0.076 20 0 "[ . 1 . 2 ]" 1
6 1 2 VAL QG 1 3 LYS H . . 4.500 2.096 1.673 3.447 . 0 0 "[ . 1 . 2 ]" 1
7 1 2 VAL QG 1 4 SER H . . 6.000 2.788 1.769 4.005 . 0 0 "[ . 1 . 2 ]" 1
8 1 2 VAL QG 1 5 LYS H . . 4.500 2.385 1.846 3.447 . 0 0 "[ . 1 . 2 ]" 1
9 1 3 LYS H 1 4 SER H . . 3.500 2.815 1.894 3.499 . 0 0 "[ . 1 . 2 ]" 1
10 1 3 LYS HA 1 4 SER H . . 3.500 3.023 2.282 3.576 0.076 20 0 "[ . 1 . 2 ]" 1
11 1 3 LYS QB 1 4 SER H . . 4.500 3.409 1.851 4.068 . 0 0 "[ . 1 . 2 ]" 1
12 1 3 LYS QG 1 4 SER H . . 6.000 3.881 2.151 4.659 . 0 0 "[ . 1 . 2 ]" 1
13 1 4 SER H 1 4 SER QB . . 3.500 2.732 2.050 3.176 . 0 0 "[ . 1 . 2 ]" 1
14 1 4 SER H 1 5 LYS H . . 4.500 2.186 1.890 3.997 . 0 0 "[ . 1 . 2 ]" 1
15 1 4 SER HA 1 5 LYS H . . 3.500 3.467 2.230 3.602 0.102 11 0 "[ . 1 . 2 ]" 1
16 1 4 SER HA 1 6 ILE H . . 6.000 4.633 3.522 5.996 . 0 0 "[ . 1 . 2 ]" 1
17 1 4 SER QB 1 5 LYS H . . 3.500 2.960 1.872 3.250 . 0 0 "[ . 1 . 2 ]" 1
18 1 5 LYS H 1 5 LYS QB . . 3.500 2.663 2.071 3.118 . 0 0 "[ . 1 . 2 ]" 1
19 1 5 LYS H 1 6 ILE H . . 3.500 2.952 1.894 3.500 . 0 0 "[ . 1 . 2 ]" 1
20 1 5 LYS HA 1 6 ILE H . . 3.500 2.783 2.300 3.544 0.044 11 0 "[ . 1 . 2 ]" 1
21 1 5 LYS HA 1 8 SER H . . 6.000 4.108 3.223 4.995 . 0 0 "[ . 1 . 2 ]" 1
22 1 5 LYS QB 1 6 ILE H . . 4.500 3.812 3.031 4.081 . 0 0 "[ . 1 . 2 ]" 1
23 1 6 ILE H 1 6 ILE HB . . 3.500 2.561 2.171 3.581 0.081 22 0 "[ . 1 . 2 ]" 1
24 1 6 ILE H 1 6 ILE QG . . 3.500 2.482 1.852 2.966 . 0 0 "[ . 1 . 2 ]" 1
25 1 6 ILE H 1 7 GLY H . . 3.500 2.744 1.948 3.633 0.133 22 0 "[ . 1 . 2 ]" 1
26 1 6 ILE HA 1 7 GLY H . . 3.500 3.516 3.462 3.638 0.138 22 0 "[ . 1 . 2 ]" 1
27 1 6 ILE HA 1 9 TRP H . . 4.500 3.747 2.808 4.503 0.003 17 0 "[ . 1 . 2 ]" 1
28 1 6 ILE HA 1 9 TRP HD1 . . 4.500 3.578 1.997 4.505 0.005 16 0 "[ . 1 . 2 ]" 1
29 1 6 ILE HA 1 10 ILE H . . 6.000 5.033 3.782 6.001 0.001 18 0 "[ . 1 . 2 ]" 1
30 1 6 ILE HB 1 7 GLY H . . 3.500 2.911 1.950 3.539 0.039 15 0 "[ . 1 . 2 ]" 1
31 1 6 ILE MD 1 7 GLY H . . 6.000 4.260 1.963 4.945 . 0 0 "[ . 1 . 2 ]" 1
32 1 6 ILE MG 1 7 GLY H . . 4.500 3.416 1.913 3.826 . 0 0 "[ . 1 . 2 ]" 1
33 1 7 GLY H 1 8 SER H . . 3.500 2.815 2.370 3.509 0.009 16 0 "[ . 1 . 2 ]" 1
34 1 7 GLY QA 1 8 SER H . . 3.500 2.823 2.548 2.966 . 0 0 "[ . 1 . 2 ]" 1
35 1 7 GLY QA 1 9 TRP H . . 6.000 3.610 3.159 4.340 . 0 0 "[ . 1 . 2 ]" 1
36 1 7 GLY QA 1 10 ILE HB . . 4.500 3.394 2.149 3.910 . 0 0 "[ . 1 . 2 ]" 1
37 1 8 SER H 1 8 SER QB . . 3.500 2.197 1.998 2.675 . 0 0 "[ . 1 . 2 ]" 1
38 1 8 SER H 1 9 TRP H . . 3.500 2.394 1.891 2.907 . 0 0 "[ . 1 . 2 ]" 1
39 1 8 SER HA 1 9 TRP H . . 3.500 3.500 3.441 3.619 0.119 16 0 "[ . 1 . 2 ]" 1
40 1 8 SER HA 1 11 LEU H . . 3.500 3.481 3.394 3.509 0.009 19 0 "[ . 1 . 2 ]" 1
41 1 8 SER HA 1 11 LEU QB . . 6.000 2.682 2.243 3.669 . 0 0 "[ . 1 . 2 ]" 1
42 1 8 SER QB 1 9 TRP H . . 3.500 3.055 2.629 3.240 . 0 0 "[ . 1 . 2 ]" 1
43 1 9 TRP H 1 9 TRP QB . . 3.500 2.148 2.001 2.378 . 0 0 "[ . 1 . 2 ]" 1
44 1 9 TRP H 1 9 TRP HD1 . . 6.000 3.750 2.493 4.934 . 0 0 "[ . 1 . 2 ]" 1
45 1 9 TRP H 1 10 ILE H . . 3.500 2.521 2.041 2.897 . 0 0 "[ . 1 . 2 ]" 1
46 1 9 TRP H 1 11 LEU H . . 4.500 3.799 3.424 4.504 0.004 20 0 "[ . 1 . 2 ]" 1
47 1 9 TRP HA 1 9 TRP HE3 . . 4.500 3.020 2.034 4.180 . 0 0 "[ . 1 . 2 ]" 1
48 1 9 TRP HA 1 10 ILE H . . 6.000 3.607 3.424 3.646 . 0 0 "[ . 1 . 2 ]" 1
49 1 9 TRP HA 1 12 VAL H . . 3.500 3.227 2.891 3.523 0.023 19 0 "[ . 1 . 2 ]" 1
50 1 9 TRP HA 1 12 VAL HB . . 3.500 2.681 2.233 3.371 . 0 0 "[ . 1 . 2 ]" 1
51 1 9 TRP HA 1 12 VAL QG . . 4.500 2.912 2.135 3.304 . 0 0 "[ . 1 . 2 ]" 1
52 1 9 TRP HA 1 13 LEU H . . 4.500 4.386 4.105 4.515 0.015 19 0 "[ . 1 . 2 ]" 1
53 1 9 TRP QB 1 9 TRP HD1 . . 3.500 2.616 2.544 2.888 . 0 0 "[ . 1 . 2 ]" 1
54 1 9 TRP QB 1 10 ILE H . . 4.500 2.821 2.178 3.648 . 0 0 "[ . 1 . 2 ]" 1
55 1 9 TRP HE3 1 12 VAL HB . . 4.500 3.776 2.198 4.492 . 0 0 "[ . 1 . 2 ]" 1
56 1 9 TRP HE3 1 12 VAL QG . . 6.000 3.642 2.090 4.468 . 0 0 "[ . 1 . 2 ]" 1
57 1 9 TRP HE3 1 13 LEU QD . . 6.000 3.154 1.988 4.295 . 0 0 "[ . 1 . 2 ]" 1
58 1 9 TRP HZ3 1 13 LEU QD . . 6.000 3.109 2.183 4.128 . 0 0 "[ . 1 . 2 ]" 1
59 1 10 ILE H 1 10 ILE HB . . 3.500 2.369 2.111 3.614 0.114 19 0 "[ . 1 . 2 ]" 1
60 1 10 ILE H 1 10 ILE QG . . 4.500 3.154 2.360 4.018 . 0 0 "[ . 1 . 2 ]" 1
61 1 10 ILE H 1 11 LEU H . . 3.500 2.752 2.193 3.063 . 0 0 "[ . 1 . 2 ]" 1
62 1 10 ILE HA 1 11 LEU H . . 4.500 3.556 3.448 3.635 . 0 0 "[ . 1 . 2 ]" 1
63 1 10 ILE HA 1 13 LEU H . . 3.500 3.435 3.303 3.504 0.004 5 0 "[ . 1 . 2 ]" 1
64 1 10 ILE HA 1 13 LEU QB . . 3.500 2.445 2.067 2.768 . 0 0 "[ . 1 . 2 ]" 1
65 1 10 ILE HA 1 13 LEU QD . . 4.500 2.859 2.093 3.413 . 0 0 "[ . 1 . 2 ]" 1
66 1 10 ILE HA 1 14 PHE H . . 4.500 4.310 4.171 4.518 0.018 20 0 "[ . 1 . 2 ]" 1
67 1 10 ILE HB 1 11 LEU H . . 4.500 3.576 2.614 4.396 . 0 0 "[ . 1 . 2 ]" 1
68 1 10 ILE MD 1 11 LEU H . . 6.000 4.676 3.704 5.010 . 0 0 "[ . 1 . 2 ]" 1
69 1 10 ILE MD 1 14 PHE QD . . 6.000 4.222 3.063 4.663 . 0 0 "[ . 1 . 2 ]" 1
70 1 10 ILE MD 1 14 PHE QE . . 6.000 2.993 2.025 3.570 . 0 0 "[ . 1 . 2 ]" 1
71 1 10 ILE MD 1 14 PHE HZ . . 6.000 3.057 1.943 4.085 . 0 0 "[ . 1 . 2 ]" 1
72 1 11 LEU H 1 11 LEU QB . . 3.500 2.010 1.971 2.055 . 0 0 "[ . 1 . 2 ]" 1
73 1 11 LEU H 1 12 VAL H . . 3.500 2.633 2.411 2.930 . 0 0 "[ . 1 . 2 ]" 1
74 1 11 LEU HA 1 14 PHE H . . 3.500 3.263 3.043 3.544 0.044 21 0 "[ . 1 . 2 ]" 1
75 1 11 LEU HA 1 15 VAL H . . 4.500 4.268 3.780 4.502 0.002 4 0 "[ . 1 . 2 ]" 1
76 1 11 LEU HA 1 15 VAL QG . . 6.000 3.854 3.279 4.279 . 0 0 "[ . 1 . 2 ]" 1
77 1 11 LEU QB 1 12 VAL H . . 4.500 2.604 2.313 2.805 . 0 0 "[ . 1 . 2 ]" 1
78 1 11 LEU QD 1 14 PHE H . . 6.000 4.071 3.903 4.255 . 0 0 "[ . 1 . 2 ]" 1
79 1 11 LEU QD 1 14 PHE QD . . 6.000 2.434 2.068 3.509 . 0 0 "[ . 1 . 2 ]" 1
80 1 11 LEU QD 1 14 PHE QE . . 6.000 2.997 2.489 4.157 . 0 0 "[ . 1 . 2 ]" 1
81 1 11 LEU QD 1 15 VAL H . . 6.000 4.019 3.784 4.118 . 0 0 "[ . 1 . 2 ]" 1
82 1 12 VAL H 1 13 LEU H . . 3.500 2.673 2.568 2.836 . 0 0 "[ . 1 . 2 ]" 1
83 1 12 VAL H 1 14 PHE H . . 6.000 4.577 4.415 4.928 . 0 0 "[ . 1 . 2 ]" 1
84 1 12 VAL HA 1 13 LEU H . . 4.500 3.482 3.421 3.566 . 0 0 "[ . 1 . 2 ]" 1
85 1 12 VAL HA 1 14 PHE H . . 6.000 4.733 4.568 5.050 . 0 0 "[ . 1 . 2 ]" 1
86 1 12 VAL HA 1 15 VAL H . . 3.500 3.516 3.459 3.637 0.137 21 0 "[ . 1 . 2 ]" 1
87 1 12 VAL HA 1 15 VAL HB . . 4.500 4.367 2.668 4.572 0.072 18 0 "[ . 1 . 2 ]" 1
88 1 12 VAL HA 1 15 VAL QG . . 4.500 1.853 1.762 2.445 . 0 0 "[ . 1 . 2 ]" 1
89 1 12 VAL HA 1 16 ALA H . . 4.500 4.189 3.823 4.471 . 0 0 "[ . 1 . 2 ]" 1
90 1 12 VAL HB 1 13 LEU H . . 4.500 3.281 2.956 3.949 . 0 0 "[ . 1 . 2 ]" 1
91 1 12 VAL QG 1 13 LEU H . . 6.000 3.388 2.291 3.600 . 0 0 "[ . 1 . 2 ]" 1
92 1 13 LEU H 1 13 LEU QB . . 3.500 2.204 1.986 2.328 . 0 0 "[ . 1 . 2 ]" 1
93 1 13 LEU H 1 13 LEU HG . . 3.500 3.152 2.799 3.538 0.038 21 0 "[ . 1 . 2 ]" 1
94 1 13 LEU H 1 14 PHE H . . 3.500 2.556 2.379 2.950 . 0 0 "[ . 1 . 2 ]" 1
95 1 13 LEU H 1 15 VAL H . . 4.500 3.830 3.584 4.179 . 0 0 "[ . 1 . 2 ]" 1
96 1 13 LEU HA 1 14 PHE H . . 4.500 3.629 3.613 3.639 . 0 0 "[ . 1 . 2 ]" 1
97 1 13 LEU HA 1 16 ALA H . . 3.500 3.128 2.960 3.420 . 0 0 "[ . 1 . 2 ]" 1
98 1 13 LEU HA 1 16 ALA MB . . 3.500 2.029 1.965 2.708 . 0 0 "[ . 1 . 2 ]" 1
99 1 13 LEU HA 1 17 MET H . . 4.500 3.896 3.661 4.284 . 0 0 "[ . 1 . 2 ]" 1
100 1 13 LEU QB 1 14 PHE H . . 3.500 2.632 2.292 3.034 . 0 0 "[ . 1 . 2 ]" 1
101 1 13 LEU QD 1 16 ALA H . . 6.000 4.103 3.875 4.321 . 0 0 "[ . 1 . 2 ]" 1
102 1 13 LEU HG 1 14 PHE H . . 4.500 3.782 2.146 4.650 0.150 21 0 "[ . 1 . 2 ]" 1
103 1 14 PHE H 1 14 PHE QB . . 3.500 2.315 2.093 2.466 . 0 0 "[ . 1 . 2 ]" 1
104 1 14 PHE H 1 14 PHE QE . . 6.000 4.372 4.206 4.540 . 0 0 "[ . 1 . 2 ]" 1
105 1 14 PHE H 1 15 VAL H . . 3.500 2.790 2.653 3.064 . 0 0 "[ . 1 . 2 ]" 1
106 1 14 PHE H 1 15 VAL QG . . 6.000 3.678 3.526 4.080 . 0 0 "[ . 1 . 2 ]" 1
107 1 14 PHE HA 1 17 MET H . . 3.500 3.408 3.181 3.511 0.011 21 0 "[ . 1 . 2 ]" 1
108 1 14 PHE HA 1 17 MET QB . . 3.500 2.837 2.538 3.145 . 0 0 "[ . 1 . 2 ]" 1
109 1 14 PHE HA 1 18 TRP H . . 4.500 4.216 3.945 4.352 . 0 0 "[ . 1 . 2 ]" 1
110 1 14 PHE HA 1 18 TRP HE3 . . 6.000 5.962 5.818 6.004 0.004 14 0 "[ . 1 . 2 ]" 1
111 1 14 PHE QB 1 15 VAL H . . 3.500 2.542 2.248 2.736 . 0 0 "[ . 1 . 2 ]" 1
112 1 15 VAL H 1 15 VAL HB . . 3.500 3.402 2.478 3.568 0.068 15 0 "[ . 1 . 2 ]" 1
113 1 15 VAL H 1 16 ALA H . . 3.500 2.374 2.192 2.644 . 0 0 "[ . 1 . 2 ]" 1
114 1 15 VAL HA 1 16 ALA H . . 6.000 3.495 3.401 3.588 . 0 0 "[ . 1 . 2 ]" 1
115 1 15 VAL HA 1 18 TRP H . . 3.500 3.409 3.139 3.508 0.008 17 0 "[ . 1 . 2 ]" 1
116 1 15 VAL HA 1 19 SER H . . 4.500 3.942 3.549 4.342 . 0 0 "[ . 1 . 2 ]" 1
117 1 15 VAL HB 1 16 ALA H . . 4.500 4.049 3.062 4.311 . 0 0 "[ . 1 . 2 ]" 1
118 1 15 VAL QG 1 16 ALA H . . 6.000 2.406 2.132 3.498 . 0 0 "[ . 1 . 2 ]" 1
119 1 15 VAL QG 1 16 ALA HA . . 6.000 3.508 3.217 3.802 . 0 0 "[ . 1 . 2 ]" 1
120 1 15 VAL QG 1 18 TRP HE3 . . 6.000 2.807 2.335 3.333 . 0 0 "[ . 1 . 2 ]" 1
121 1 16 ALA H 1 16 ALA MB . . 3.500 2.107 1.963 2.201 . 0 0 "[ . 1 . 2 ]" 1
122 1 16 ALA H 1 17 MET H . . 3.500 2.379 2.200 2.608 . 0 0 "[ . 1 . 2 ]" 1
123 1 16 ALA H 1 18 TRP H . . 4.500 3.882 3.469 4.316 . 0 0 "[ . 1 . 2 ]" 1
124 1 16 ALA HA 1 19 SER H . . 3.500 3.423 3.202 3.510 0.010 17 0 "[ . 1 . 2 ]" 1
125 1 16 ALA HA 1 20 ASP H . . 6.000 4.306 3.850 4.751 . 0 0 "[ . 1 . 2 ]" 1
126 1 16 ALA MB 1 17 MET H . . 3.500 2.712 2.333 2.815 . 0 0 "[ . 1 . 2 ]" 1
127 1 17 MET H 1 18 TRP H . . 3.500 2.591 2.479 2.773 . 0 0 "[ . 1 . 2 ]" 1
128 1 17 MET H 1 19 SER H . . 6.000 3.961 3.622 4.353 . 0 0 "[ . 1 . 2 ]" 1
129 1 17 MET HA 1 20 ASP H . . 4.500 3.289 2.860 3.603 . 0 0 "[ . 1 . 2 ]" 1
130 1 17 MET HA 1 21 VAL H . . 4.500 4.334 3.449 4.500 0.000 2 0 "[ . 1 . 2 ]" 1
131 1 17 MET QB 1 18 TRP H . . 6.000 2.726 2.228 3.497 . 0 0 "[ . 1 . 2 ]" 1
132 1 17 MET QG 1 18 TRP H . . 6.000 4.368 3.785 4.680 . 0 0 "[ . 1 . 2 ]" 1
133 1 18 TRP H 1 18 TRP QB . . 3.500 2.141 2.029 2.523 . 0 0 "[ . 1 . 2 ]" 1
134 1 18 TRP H 1 19 SER H . . 3.500 2.473 1.949 2.634 . 0 0 "[ . 1 . 2 ]" 1
135 1 18 TRP HA 1 20 ASP H . . 6.000 3.880 3.648 4.353 . 0 0 "[ . 1 . 2 ]" 1
136 1 18 TRP HA 1 21 VAL H . . 4.500 3.329 2.838 4.427 . 0 0 "[ . 1 . 2 ]" 1
137 1 18 TRP HA 1 21 VAL HB . . 4.500 3.091 2.003 4.527 0.027 17 0 "[ . 1 . 2 ]" 1
138 1 18 TRP HA 1 22 GLY H . . 6.000 4.453 2.405 5.186 . 0 0 "[ . 1 . 2 ]" 1
139 1 18 TRP QB 1 19 SER H . . 4.500 2.927 2.371 3.284 . 0 0 "[ . 1 . 2 ]" 1
140 1 18 TRP HE3 1 19 SER HA . . 6.000 5.772 5.503 6.000 . 0 0 "[ . 1 . 2 ]" 1
141 1 19 SER H 1 20 ASP H . . 3.500 2.495 1.901 2.738 . 0 0 "[ . 1 . 2 ]" 1
142 1 19 SER HA 1 20 ASP H . . 3.500 3.490 3.458 3.524 0.024 17 0 "[ . 1 . 2 ]" 1
143 1 19 SER HA 1 21 VAL H . . 4.500 4.340 3.254 4.532 0.032 17 0 "[ . 1 . 2 ]" 1
144 1 19 SER HA 1 22 GLY H . . 4.500 3.526 3.275 4.506 0.006 2 0 "[ . 1 . 2 ]" 1
145 1 19 SER HA 1 23 LEU H . . 6.000 5.500 3.429 6.001 0.001 20 0 "[ . 1 . 2 ]" 1
146 1 19 SER QB 1 20 ASP H . . 3.500 3.085 2.962 3.201 . 0 0 "[ . 1 . 2 ]" 1
147 1 20 ASP H 1 20 ASP QB . . 3.500 2.159 2.012 2.565 . 0 0 "[ . 1 . 2 ]" 1
148 1 20 ASP H 1 21 VAL H . . 3.500 2.405 2.110 2.612 . 0 0 "[ . 1 . 2 ]" 1
149 1 20 ASP H 1 21 VAL QG . . 6.000 3.747 3.030 4.227 . 0 0 "[ . 1 . 2 ]" 1
150 1 20 ASP HA 1 21 VAL H . . 4.500 3.564 3.104 3.638 . 0 0 "[ . 1 . 2 ]" 1
151 1 20 ASP QB 1 21 VAL H . . 6.000 2.733 2.358 3.695 . 0 0 "[ . 1 . 2 ]" 1
152 1 21 VAL H 1 21 VAL HB . . 3.500 2.509 2.183 3.537 0.037 18 0 "[ . 1 . 2 ]" 1
153 1 21 VAL H 1 22 GLY H . . 3.500 2.576 1.892 3.039 . 0 0 "[ . 1 . 2 ]" 1
154 1 21 VAL HA 1 22 GLY H . . 3.500 3.525 3.497 3.624 0.124 18 0 "[ . 1 . 2 ]" 1
155 1 21 VAL HA 1 23 LEU H . . 6.000 4.262 3.498 5.422 . 0 0 "[ . 1 . 2 ]" 1
156 1 21 VAL HA 1 24 CYS H . . 4.500 4.016 3.315 4.501 0.001 18 0 "[ . 1 . 2 ]" 1
157 1 21 VAL HB 1 22 GLY H . . 3.500 3.128 2.034 3.549 0.049 14 0 "[ . 1 . 2 ]" 1
158 1 21 VAL QG 1 22 GLY H . . 4.500 3.167 1.912 3.514 . 0 0 "[ . 1 . 2 ]" 1
159 1 22 GLY H 1 23 LEU H . . 3.500 3.100 2.825 3.459 . 0 0 "[ . 1 . 2 ]" 1
160 1 22 GLY QA 1 23 LEU H . . 3.500 2.669 2.360 2.886 . 0 0 "[ . 1 . 2 ]" 1
161 1 22 GLY QA 1 24 CYS H . . 6.000 4.343 3.544 5.033 . 0 0 "[ . 1 . 2 ]" 1
162 1 23 LEU H 1 23 LEU QB . . 3.500 2.658 2.169 3.003 . 0 0 "[ . 1 . 2 ]" 1
163 1 23 LEU H 1 24 CYS H . . 3.500 2.816 1.909 3.500 . 16 0 "[ . 1 . 2 ]" 1
164 1 23 LEU HA 1 24 CYS H . . 4.500 3.065 2.302 3.640 . 0 0 "[ . 1 . 2 ]" 1
165 1 23 LEU HA 1 26 LYS H . . 4.500 4.025 2.802 4.506 0.006 2 0 "[ . 1 . 2 ]" 1
166 1 23 LEU QB 1 24 CYS H . . 4.500 3.337 2.291 4.070 . 0 0 "[ . 1 . 2 ]" 1
167 1 23 LEU QD 1 24 CYS H . . 6.000 3.894 2.190 4.544 . 0 0 "[ . 1 . 2 ]" 1
168 1 24 CYS H 1 24 CYS QB . . 3.500 2.519 2.080 3.062 . 0 0 "[ . 1 . 2 ]" 1
169 1 24 CYS HA 1 25 LYS H . . 3.500 2.853 2.225 3.584 0.084 5 0 "[ . 1 . 2 ]" 1
170 1 24 CYS HA 1 26 LYS H . . 6.000 4.094 3.313 5.805 . 0 0 "[ . 1 . 2 ]" 1
171 1 24 CYS HA 1 27 ARG H . . 6.000 5.376 3.876 5.991 . 0 0 "[ . 1 . 2 ]" 1
172 1 24 CYS QB 1 25 LYS H . . 4.500 3.632 1.856 4.064 . 0 0 "[ . 1 . 2 ]" 1
173 1 25 LYS H 1 25 LYS QB . . 3.500 2.775 2.070 3.127 . 0 0 "[ . 1 . 2 ]" 1
174 1 25 LYS HA 1 26 LYS H . . 3.500 3.224 2.595 3.592 0.092 22 0 "[ . 1 . 2 ]" 1
175 1 26 LYS H 1 26 LYS QB . . 3.500 2.381 2.065 3.097 . 0 0 "[ . 1 . 2 ]" 1
176 1 26 LYS H 1 26 LYS QD . . 6.000 4.337 3.229 5.339 . 0 0 "[ . 1 . 2 ]" 1
177 1 26 LYS H 1 26 LYS QG . . 4.500 3.414 2.059 4.041 . 0 0 "[ . 1 . 2 ]" 1
178 1 26 LYS H 1 27 ARG H . . 3.500 2.880 1.895 3.494 . 0 0 "[ . 1 . 2 ]" 1
179 1 26 LYS HA 1 27 ARG H . . 3.500 3.275 2.297 3.551 0.051 10 0 "[ . 1 . 2 ]" 1
180 1 26 LYS QG 1 27 ARG H . . 6.000 3.865 2.094 4.690 . 0 0 "[ . 1 . 2 ]" 1
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