NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
607432 |
5khb   |
30109 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5khb
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 243
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 4.072
_Distance_constraint_stats_list.Viol_max 0.009
_Distance_constraint_stats_list.Viol_rms 0.0005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0038
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ILE 0.002 0.001 10 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLY 0.007 0.002 11 0 "[ . 1 . 2]"
1 7 ILE 0.002 0.001 10 0 "[ . 1 . 2]"
1 8 ILE 0.190 0.009 2 0 "[ . 1 . 2]"
1 9 LYS 0.048 0.006 13 0 "[ . 1 . 2]"
1 10 VAL 0.151 0.009 2 0 "[ . 1 . 2]"
1 11 ILE 0.001 0.001 1 0 "[ . 1 . 2]"
1 12 LYS 0.001 0.001 17 0 "[ . 1 . 2]"
1 13 SER 0.002 0.001 1 0 "[ . 1 . 2]"
1 14 LEU 0.001 0.001 1 0 "[ . 1 . 2]"
1 15 ILE 0.001 0.001 17 0 "[ . 1 . 2]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PHE 0.000 0.000 1 0 "[ . 1 . 2]"
1 19 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LYS 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 2 GLY H 1 3 ILE H . . 4.070 2.583 1.989 3.665 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 4 ILE H . . 5.400 3.170 2.630 3.788 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY H 1 5 ALA MB . . 4.310 3.038 2.211 3.924 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY QA 1 3 ILE HA . . 4.830 3.993 3.953 4.008 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLY QA 1 4 ILE H . . 4.560 4.232 3.957 4.559 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLY QA 1 5 ALA MB . . 4.770 3.387 3.034 3.751 . 0 0 "[ . 1 . 2]" 1
7 1 3 ILE H 1 3 ILE HB . . 3.850 2.599 2.523 2.701 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE H 1 3 ILE MD . . 4.680 3.155 1.985 3.660 . 0 0 "[ . 1 . 2]" 1
9 1 3 ILE H 1 3 ILE QG . . 3.810 2.575 2.224 3.235 . 0 0 "[ . 1 . 2]" 1
10 1 3 ILE H 1 4 ILE H . . 3.700 2.146 1.910 2.257 . 0 0 "[ . 1 . 2]" 1
11 1 3 ILE H 1 4 ILE HA . . 4.930 4.837 4.631 4.924 . 0 0 "[ . 1 . 2]" 1
12 1 3 ILE H 1 5 ALA H . . 5.040 3.525 3.035 3.956 . 0 0 "[ . 1 . 2]" 1
13 1 3 ILE HA 1 3 ILE MD . . 3.990 2.311 1.967 3.374 . 0 0 "[ . 1 . 2]" 1
14 1 3 ILE HA 1 3 ILE HG12 . . 3.970 3.216 3.094 3.529 . 0 0 "[ . 1 . 2]" 1
15 1 3 ILE HA 1 3 ILE HG13 . . 3.970 3.472 2.347 3.786 . 0 0 "[ . 1 . 2]" 1
16 1 3 ILE HA 1 6 GLY H . . 4.610 3.481 3.185 3.869 . 0 0 "[ . 1 . 2]" 1
17 1 3 ILE HB 1 4 ILE H . . 4.070 2.787 2.457 2.998 . 0 0 "[ . 1 . 2]" 1
18 1 4 ILE H 1 4 ILE MD . . 5.360 2.494 1.897 3.542 . 0 0 "[ . 1 . 2]" 1
19 1 4 ILE H 1 4 ILE HG12 . . 4.570 3.636 1.977 4.113 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE H 1 4 ILE QG . . 3.760 2.658 1.966 3.144 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE H 1 4 ILE HG13 . . 4.570 2.882 2.142 3.569 . 0 0 "[ . 1 . 2]" 1
22 1 4 ILE H 1 5 ALA H . . 3.790 2.420 2.119 2.561 . 0 0 "[ . 1 . 2]" 1
23 1 4 ILE H 1 5 ALA MB . . 4.590 4.065 3.765 4.205 . 0 0 "[ . 1 . 2]" 1
24 1 4 ILE H 1 6 GLY H . . 5.500 3.922 3.658 4.033 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE HA 1 4 ILE HG12 . . 3.890 3.258 2.597 3.539 . 0 0 "[ . 1 . 2]" 1
26 1 4 ILE HA 1 4 ILE QG . . 3.380 2.420 2.310 3.014 . 0 0 "[ . 1 . 2]" 1
27 1 4 ILE HA 1 4 ILE HG13 . . 3.890 2.637 2.344 3.785 . 0 0 "[ . 1 . 2]" 1
28 1 4 ILE HA 1 7 ILE H . . 4.180 3.392 3.366 3.425 . 0 0 "[ . 1 . 2]" 1
29 1 4 ILE HA 1 7 ILE HB . . 3.890 2.877 2.841 2.935 . 0 0 "[ . 1 . 2]" 1
30 1 4 ILE HA 1 7 ILE MD . . 5.190 4.707 4.658 4.738 . 0 0 "[ . 1 . 2]" 1
31 1 4 ILE HA 1 7 ILE HG12 . . 4.370 4.332 4.273 4.371 0.001 10 0 "[ . 1 . 2]" 1
32 1 4 ILE HA 1 7 ILE MG . . 3.950 2.027 1.970 2.170 . 0 0 "[ . 1 . 2]" 1
33 1 4 ILE HB 1 5 ALA H . . 3.730 2.999 2.990 3.009 . 0 0 "[ . 1 . 2]" 1
34 1 5 ALA H 1 5 ALA MB . . 3.390 2.163 2.097 2.261 . 0 0 "[ . 1 . 2]" 1
35 1 5 ALA H 1 6 GLY H . . 3.880 2.351 2.334 2.379 . 0 0 "[ . 1 . 2]" 1
36 1 5 ALA HA 1 6 GLY HA2 . . 5.380 4.605 4.592 4.615 . 0 0 "[ . 1 . 2]" 1
37 1 5 ALA HA 1 8 ILE H . . 4.620 4.481 4.419 4.573 . 0 0 "[ . 1 . 2]" 1
38 1 5 ALA MB 1 6 GLY H . . 3.790 2.932 2.885 2.970 . 0 0 "[ . 1 . 2]" 1
39 1 5 ALA MB 1 6 GLY HA2 . . 4.410 3.915 3.876 3.961 . 0 0 "[ . 1 . 2]" 1
40 1 6 GLY H 1 7 ILE H . . 3.790 2.179 2.147 2.205 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLY H 1 7 ILE MG . . 4.260 3.737 3.676 3.818 . 0 0 "[ . 1 . 2]" 1
42 1 6 GLY HA2 1 8 ILE H . . 4.540 3.734 3.663 3.771 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLY HA2 1 8 ILE QG . . 3.820 3.376 3.322 3.626 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLY HA2 1 9 LYS H . . 3.920 3.071 2.860 3.096 . 0 0 "[ . 1 . 2]" 1
45 1 6 GLY HA2 1 9 LYS QB . . 3.820 2.747 2.399 3.030 . 0 0 "[ . 1 . 2]" 1
46 1 6 GLY HA2 1 9 LYS QD . . 5.340 3.974 2.419 5.148 . 0 0 "[ . 1 . 2]" 1
47 1 6 GLY HA2 1 10 VAL H . . 4.710 4.690 4.618 4.712 0.002 11 0 "[ . 1 . 2]" 1
48 1 6 GLY HA2 1 10 VAL MG2 . . 5.480 4.287 3.335 4.426 . 0 0 "[ . 1 . 2]" 1
49 1 7 ILE H 1 7 ILE HB . . 3.830 2.471 2.438 2.492 . 0 0 "[ . 1 . 2]" 1
50 1 7 ILE H 1 7 ILE MD . . 4.260 3.936 3.886 3.968 . 0 0 "[ . 1 . 2]" 1
51 1 7 ILE H 1 7 ILE HG12 . . 4.810 4.668 4.664 4.674 . 0 0 "[ . 1 . 2]" 1
52 1 7 ILE H 1 7 ILE HG13 . . 4.630 4.505 4.485 4.519 . 0 0 "[ . 1 . 2]" 1
53 1 7 ILE H 1 7 ILE MG . . 4.260 2.249 2.203 2.326 . 0 0 "[ . 1 . 2]" 1
54 1 7 ILE H 1 8 ILE H . . 3.740 2.747 2.732 2.766 . 0 0 "[ . 1 . 2]" 1
55 1 7 ILE HA 1 7 ILE MD . . 4.360 2.101 2.041 2.228 . 0 0 "[ . 1 . 2]" 1
56 1 7 ILE HA 1 7 ILE HG12 . . 3.730 3.692 3.676 3.715 . 0 0 "[ . 1 . 2]" 1
57 1 7 ILE HA 1 7 ILE HG13 . . 4.090 2.987 2.908 3.054 . 0 0 "[ . 1 . 2]" 1
58 1 7 ILE HA 1 7 ILE MG . . 3.650 3.190 3.189 3.192 . 0 0 "[ . 1 . 2]" 1
59 1 7 ILE HA 1 9 LYS H . . 4.400 4.122 4.080 4.312 . 0 0 "[ . 1 . 2]" 1
60 1 7 ILE HA 1 10 VAL H . . 4.370 3.457 3.418 3.980 . 0 0 "[ . 1 . 2]" 1
61 1 7 ILE HA 1 10 VAL HB . . 4.170 2.940 2.883 3.008 . 0 0 "[ . 1 . 2]" 1
62 1 7 ILE HA 1 10 VAL MG2 . . 4.150 3.192 2.845 3.624 . 0 0 "[ . 1 . 2]" 1
63 1 7 ILE HA 1 11 ILE H . . 3.980 3.830 3.606 3.967 . 0 0 "[ . 1 . 2]" 1
64 1 7 ILE HB 1 8 ILE H . . 4.060 3.980 3.970 4.010 . 0 0 "[ . 1 . 2]" 1
65 1 7 ILE MD 1 11 ILE HA . . 4.170 3.938 3.821 3.994 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE MG 1 8 ILE H . . 4.300 1.959 1.939 2.005 . 0 0 "[ . 1 . 2]" 1
67 1 8 ILE H 1 8 ILE HB . . 3.680 3.632 3.625 3.665 . 0 0 "[ . 1 . 2]" 1
68 1 8 ILE H 1 8 ILE MD . . 5.170 3.653 3.616 3.768 . 0 0 "[ . 1 . 2]" 1
69 1 8 ILE H 1 8 ILE HG12 . . 4.260 2.254 2.064 3.165 . 0 0 "[ . 1 . 2]" 1
70 1 8 ILE H 1 8 ILE QG . . 3.680 2.081 2.041 2.136 . 0 0 "[ . 1 . 2]" 1
71 1 8 ILE H 1 8 ILE HG13 . . 4.260 3.098 2.137 3.291 . 0 0 "[ . 1 . 2]" 1
72 1 8 ILE H 1 9 LYS H . . 3.770 2.462 2.281 2.510 . 0 0 "[ . 1 . 2]" 1
73 1 8 ILE H 1 10 VAL H . . 5.210 3.892 3.878 3.919 . 0 0 "[ . 1 . 2]" 1
74 1 8 ILE HA 1 8 ILE HG12 . . 4.200 3.809 3.732 4.199 . 0 0 "[ . 1 . 2]" 1
75 1 8 ILE HA 1 8 ILE QG . . 3.490 3.318 3.308 3.378 . 0 0 "[ . 1 . 2]" 1
76 1 8 ILE HA 1 8 ILE HG13 . . 4.200 3.668 3.548 3.698 . 0 0 "[ . 1 . 2]" 1
77 1 8 ILE HA 1 10 VAL H . . 3.910 3.903 3.623 3.919 0.009 2 0 "[ . 1 . 2]" 1
78 1 8 ILE HA 1 11 ILE H . . 4.450 3.426 3.293 3.749 . 0 0 "[ . 1 . 2]" 1
79 1 8 ILE HA 1 11 ILE MG . . 3.710 1.942 1.881 2.216 . 0 0 "[ . 1 . 2]" 1
80 1 8 ILE HB 1 9 LYS H . . 3.990 3.976 3.916 3.996 0.006 13 0 "[ . 1 . 2]" 1
81 1 8 ILE HB 1 9 LYS HA . . 5.030 4.608 4.567 4.654 . 0 0 "[ . 1 . 2]" 1
82 1 8 ILE HB 1 10 VAL H . . 5.480 5.386 5.162 5.409 . 0 0 "[ . 1 . 2]" 1
83 1 8 ILE QG 1 9 LYS H . . 4.170 2.276 2.074 2.340 . 0 0 "[ . 1 . 2]" 1
84 1 8 ILE MG 1 9 LYS H . . 4.260 3.902 3.887 3.911 . 0 0 "[ . 1 . 2]" 1
85 1 9 LYS H 1 9 LYS QB . . 3.310 2.255 2.090 2.494 . 0 0 "[ . 1 . 2]" 1
86 1 9 LYS H 1 9 LYS QG . . 4.400 3.464 2.288 4.005 . 0 0 "[ . 1 . 2]" 1
87 1 9 LYS H 1 10 VAL H . . 3.640 2.396 2.365 2.597 . 0 0 "[ . 1 . 2]" 1
88 1 9 LYS H 1 10 VAL HB . . 5.000 4.676 4.378 4.796 . 0 0 "[ . 1 . 2]" 1
89 1 9 LYS H 1 10 VAL MG2 . . 5.020 3.868 3.625 3.931 . 0 0 "[ . 1 . 2]" 1
90 1 9 LYS H 1 11 ILE H . . 5.010 3.960 3.784 4.174 . 0 0 "[ . 1 . 2]" 1
91 1 9 LYS HA 1 9 LYS QD . . 4.580 3.742 2.712 4.118 . 0 0 "[ . 1 . 2]" 1
92 1 9 LYS HA 1 9 LYS HG2 . . 3.970 2.766 2.165 3.499 . 0 0 "[ . 1 . 2]" 1
93 1 9 LYS HA 1 9 LYS HG3 . . 3.970 2.764 2.123 3.752 . 0 0 "[ . 1 . 2]" 1
94 1 9 LYS HA 1 12 LYS H . . 4.610 4.296 4.113 4.462 . 0 0 "[ . 1 . 2]" 1
95 1 9 LYS HA 1 12 LYS QB . . 5.180 3.986 3.374 4.785 . 0 0 "[ . 1 . 2]" 1
96 1 9 LYS QB 1 9 LYS QD . . 3.050 2.145 2.002 2.447 . 0 0 "[ . 1 . 2]" 1
97 1 9 LYS QB 1 10 VAL H . . 3.930 3.095 3.028 3.651 . 0 0 "[ . 1 . 2]" 1
98 1 9 LYS QB 1 10 VAL MG2 . . 3.390 2.960 2.857 3.091 . 0 0 "[ . 1 . 2]" 1
99 1 9 LYS QG 1 10 VAL H . . 4.770 4.383 4.101 4.694 . 0 0 "[ . 1 . 2]" 1
100 1 10 VAL H 1 10 VAL HB . . 3.790 2.583 2.536 2.764 . 0 0 "[ . 1 . 2]" 1
101 1 10 VAL H 1 10 VAL MG2 . . 3.960 2.628 2.502 3.022 . 0 0 "[ . 1 . 2]" 1
102 1 10 VAL H 1 11 ILE H . . 3.650 2.133 1.901 2.281 . 0 0 "[ . 1 . 2]" 1
103 1 10 VAL H 1 11 ILE HB . . 5.500 4.336 4.204 4.518 . 0 0 "[ . 1 . 2]" 1
104 1 10 VAL H 1 11 ILE MG . . 4.210 3.513 2.972 3.659 . 0 0 "[ . 1 . 2]" 1
105 1 10 VAL H 1 12 LYS H . . 5.160 3.815 3.241 3.999 . 0 0 "[ . 1 . 2]" 1
106 1 10 VAL HA 1 10 VAL MG2 . . 3.550 2.356 2.314 2.393 . 0 0 "[ . 1 . 2]" 1
107 1 10 VAL HA 1 13 SER H . . 3.910 3.190 3.102 3.310 . 0 0 "[ . 1 . 2]" 1
108 1 10 VAL HA 1 13 SER HA . . 5.500 5.435 5.239 5.501 0.001 1 0 "[ . 1 . 2]" 1
109 1 10 VAL HA 1 13 SER HB2 . . 4.790 3.403 2.522 4.551 . 0 0 "[ . 1 . 2]" 1
110 1 10 VAL HA 1 13 SER QB . . 4.100 2.979 2.489 3.812 . 0 0 "[ . 1 . 2]" 1
111 1 10 VAL HA 1 13 SER HB3 . . 4.790 3.907 2.534 4.790 . 0 0 "[ . 1 . 2]" 1
112 1 10 VAL HA 1 14 LEU H . . 4.540 4.225 3.825 4.539 . 0 0 "[ . 1 . 2]" 1
113 1 10 VAL HB 1 11 ILE H . . 4.030 2.761 2.483 3.026 . 0 0 "[ . 1 . 2]" 1
114 1 10 VAL HB 1 11 ILE HA . . 4.350 4.179 4.079 4.255 . 0 0 "[ . 1 . 2]" 1
115 1 10 VAL MG1 1 14 LEU H . . 5.500 3.547 3.254 3.839 . 0 0 "[ . 1 . 2]" 1
116 1 10 VAL MG2 1 11 ILE H . . 5.040 3.856 3.702 3.974 . 0 0 "[ . 1 . 2]" 1
117 1 11 ILE H 1 11 ILE HB . . 3.780 2.426 2.421 2.492 . 0 0 "[ . 1 . 2]" 1
118 1 11 ILE H 1 11 ILE HG12 . . 4.910 4.603 4.537 4.675 . 0 0 "[ . 1 . 2]" 1
119 1 11 ILE H 1 11 ILE HG13 . . 4.910 4.379 4.333 4.524 . 0 0 "[ . 1 . 2]" 1
120 1 11 ILE H 1 11 ILE MG . . 3.850 2.306 2.229 2.356 . 0 0 "[ . 1 . 2]" 1
121 1 11 ILE H 1 12 LYS H . . 3.750 2.767 2.761 2.772 . 0 0 "[ . 1 . 2]" 1
122 1 11 ILE H 1 13 SER H . . 5.340 4.453 4.321 4.735 . 0 0 "[ . 1 . 2]" 1
123 1 11 ILE HA 1 11 ILE HG12 . . 4.200 3.308 2.992 3.723 . 0 0 "[ . 1 . 2]" 1
124 1 11 ILE HA 1 11 ILE QG . . 3.460 2.391 2.212 2.850 . 0 0 "[ . 1 . 2]" 1
125 1 11 ILE HA 1 11 ILE HG13 . . 4.200 2.457 2.245 2.958 . 0 0 "[ . 1 . 2]" 1
126 1 11 ILE HA 1 14 LEU H . . 4.440 3.551 3.395 3.873 . 0 0 "[ . 1 . 2]" 1
127 1 11 ILE HA 1 14 LEU HB2 . . 3.970 2.915 2.485 3.571 . 0 0 "[ . 1 . 2]" 1
128 1 11 ILE HA 1 14 LEU QB . . 3.390 2.590 2.456 2.948 . 0 0 "[ . 1 . 2]" 1
129 1 11 ILE HA 1 14 LEU HB3 . . 3.970 3.328 2.570 3.969 . 0 0 "[ . 1 . 2]" 1
130 1 11 ILE HA 1 14 LEU HG . . 4.760 4.431 3.715 4.761 0.001 1 0 "[ . 1 . 2]" 1
131 1 11 ILE HA 1 15 ILE HG13 . . 4.930 4.060 3.723 4.381 . 0 0 "[ . 1 . 2]" 1
132 1 11 ILE QG 1 12 LYS H . . 4.340 3.944 3.819 3.964 . 0 0 "[ . 1 . 2]" 1
133 1 11 ILE QG 1 15 ILE H . . 5.180 4.160 3.846 4.635 . 0 0 "[ . 1 . 2]" 1
134 1 11 ILE MG 1 12 LYS H . . 4.600 2.067 1.965 2.244 . 0 0 "[ . 1 . 2]" 1
135 1 11 ILE MG 1 12 LYS HA . . 4.070 3.276 3.125 3.406 . 0 0 "[ . 1 . 2]" 1
136 1 11 ILE MG 1 12 LYS QD . . 3.950 2.752 1.793 3.402 . 0 0 "[ . 1 . 2]" 1
137 1 11 ILE MG 1 12 LYS QE . . 5.340 3.692 2.448 4.511 . 0 0 "[ . 1 . 2]" 1
138 1 12 LYS H 1 12 LYS HB2 . . 3.900 2.311 2.120 2.627 . 0 0 "[ . 1 . 2]" 1
139 1 12 LYS H 1 12 LYS QB . . 3.390 2.274 2.101 2.567 . 0 0 "[ . 1 . 2]" 1
140 1 12 LYS H 1 12 LYS HB3 . . 3.900 3.453 2.831 3.608 . 0 0 "[ . 1 . 2]" 1
141 1 12 LYS H 1 12 LYS QD . . 3.830 3.326 2.305 3.829 . 0 0 "[ . 1 . 2]" 1
142 1 12 LYS H 1 12 LYS QG . . 4.190 2.966 1.972 4.065 . 0 0 "[ . 1 . 2]" 1
143 1 12 LYS H 1 13 SER H . . 3.740 2.578 2.483 2.701 . 0 0 "[ . 1 . 2]" 1
144 1 12 LYS H 1 14 LEU H . . 5.210 3.820 3.693 4.071 . 0 0 "[ . 1 . 2]" 1
145 1 12 LYS H 1 15 ILE MD . . 4.790 4.494 4.369 4.551 . 0 0 "[ . 1 . 2]" 1
146 1 12 LYS HA 1 12 LYS QD . . 3.880 2.641 1.977 3.860 . 0 0 "[ . 1 . 2]" 1
147 1 12 LYS HA 1 12 LYS QG . . 3.650 2.533 2.119 3.008 . 0 0 "[ . 1 . 2]" 1
148 1 12 LYS HA 1 14 LEU H . . 5.450 4.194 4.049 4.381 . 0 0 "[ . 1 . 2]" 1
149 1 12 LYS HA 1 15 ILE H . . 3.780 3.724 3.584 3.781 0.001 17 0 "[ . 1 . 2]" 1
150 1 12 LYS HA 1 15 ILE HB . . 3.890 3.332 3.065 3.562 . 0 0 "[ . 1 . 2]" 1
151 1 12 LYS HA 1 15 ILE MD . . 3.710 2.840 2.283 3.259 . 0 0 "[ . 1 . 2]" 1
152 1 12 LYS HA 1 16 GLU H . . 4.970 4.431 4.001 4.823 . 0 0 "[ . 1 . 2]" 1
153 1 12 LYS QB 1 12 LYS QD . . 3.050 2.270 2.071 2.560 . 0 0 "[ . 1 . 2]" 1
154 1 12 LYS QB 1 13 SER H . . 3.460 2.522 2.374 2.679 . 0 0 "[ . 1 . 2]" 1
155 1 12 LYS HB2 1 13 SER H . . 4.090 2.739 2.427 3.513 . 0 0 "[ . 1 . 2]" 1
156 1 12 LYS HB3 1 13 SER H . . 4.090 3.253 2.448 3.758 . 0 0 "[ . 1 . 2]" 1
157 1 13 SER H 1 13 SER HB2 . . 4.180 2.594 2.194 3.587 . 0 0 "[ . 1 . 2]" 1
158 1 13 SER H 1 13 SER QB . . 3.660 2.348 2.128 2.739 . 0 0 "[ . 1 . 2]" 1
159 1 13 SER H 1 13 SER HB3 . . 4.180 3.072 2.177 3.599 . 0 0 "[ . 1 . 2]" 1
160 1 13 SER H 1 14 LEU H . . 3.640 2.572 2.437 2.727 . 0 0 "[ . 1 . 2]" 1
161 1 13 SER H 1 14 LEU QB . . 4.530 4.284 4.185 4.442 . 0 0 "[ . 1 . 2]" 1
162 1 13 SER H 1 15 ILE H . . 5.500 4.466 3.987 4.726 . 0 0 "[ . 1 . 2]" 1
163 1 13 SER H 1 16 GLU H . . 5.310 4.846 4.662 5.109 . 0 0 "[ . 1 . 2]" 1
164 1 13 SER HA 1 16 GLU H . . 4.640 3.522 3.210 3.737 . 0 0 "[ . 1 . 2]" 1
165 1 13 SER HA 1 16 GLU HB2 . . 4.200 2.790 2.444 3.560 . 0 0 "[ . 1 . 2]" 1
166 1 13 SER HA 1 16 GLU HB3 . . 4.200 3.314 2.762 4.047 . 0 0 "[ . 1 . 2]" 1
167 1 13 SER HA 1 17 GLN H . . 4.360 4.268 4.057 4.359 . 0 0 "[ . 1 . 2]" 1
168 1 13 SER QB 1 14 LEU H . . 4.180 2.905 2.670 3.529 . 0 0 "[ . 1 . 2]" 1
169 1 13 SER HB2 1 14 LEU H . . 4.760 3.450 2.717 4.136 . 0 0 "[ . 1 . 2]" 1
170 1 13 SER HB3 1 14 LEU H . . 4.760 3.473 2.782 4.193 . 0 0 "[ . 1 . 2]" 1
171 1 14 LEU H 1 14 LEU QB . . 3.560 2.135 2.029 2.238 . 0 0 "[ . 1 . 2]" 1
172 1 14 LEU H 1 14 LEU MD1 . . 5.500 4.044 3.916 4.219 . 0 0 "[ . 1 . 2]" 1
173 1 14 LEU H 1 14 LEU HG . . 4.770 4.326 3.442 4.533 . 0 0 "[ . 1 . 2]" 1
174 1 14 LEU H 1 15 ILE H . . 3.620 2.693 2.595 2.777 . 0 0 "[ . 1 . 2]" 1
175 1 14 LEU H 1 15 ILE HB . . 4.900 4.864 4.763 4.900 . 0 0 "[ . 1 . 2]" 1
176 1 14 LEU H 1 15 ILE HG13 . . 5.080 4.347 4.202 4.480 . 0 0 "[ . 1 . 2]" 1
177 1 14 LEU HA 1 14 LEU MD1 . . 4.550 2.128 1.952 3.777 . 0 0 "[ . 1 . 2]" 1
178 1 14 LEU HA 1 14 LEU HG . . 3.730 3.374 2.663 3.665 . 0 0 "[ . 1 . 2]" 1
179 1 14 LEU HA 1 17 GLN QG . . 4.300 2.548 2.008 3.458 . 0 0 "[ . 1 . 2]" 1
180 1 14 LEU HA 1 18 PHE HD2 . . 4.550 3.727 3.433 4.000 . 0 0 "[ . 1 . 2]" 1
181 1 14 LEU QB 1 15 ILE H . . 3.720 2.417 2.171 2.940 . 0 0 "[ . 1 . 2]" 1
182 1 14 LEU QB 1 18 PHE HD2 . . 4.490 4.114 2.673 4.490 0.000 1 0 "[ . 1 . 2]" 1
183 1 14 LEU HB2 1 15 ILE H . . 4.440 3.251 2.587 3.821 . 0 0 "[ . 1 . 2]" 1
184 1 14 LEU HB3 1 15 ILE H . . 4.440 2.570 2.187 3.381 . 0 0 "[ . 1 . 2]" 1
185 1 14 LEU MD1 1 18 PHE HD2 . . 4.550 2.559 2.193 3.707 . 0 0 "[ . 1 . 2]" 1
186 1 14 LEU HG 1 18 PHE HD2 . . 5.500 4.252 2.664 5.498 . 0 0 "[ . 1 . 2]" 1
187 1 15 ILE H 1 15 ILE HB . . 4.100 2.558 2.504 2.608 . 0 0 "[ . 1 . 2]" 1
188 1 15 ILE H 1 15 ILE MD . . 3.720 3.309 3.277 3.432 . 0 0 "[ . 1 . 2]" 1
189 1 15 ILE H 1 15 ILE HG12 . . 4.160 3.498 3.409 3.768 . 0 0 "[ . 1 . 2]" 1
190 1 15 ILE H 1 15 ILE HG13 . . 3.740 2.057 1.951 2.365 . 0 0 "[ . 1 . 2]" 1
191 1 15 ILE H 1 16 GLU H . . 3.700 2.633 2.332 2.815 . 0 0 "[ . 1 . 2]" 1
192 1 15 ILE H 1 17 GLN H . . 5.210 4.812 4.053 5.146 . 0 0 "[ . 1 . 2]" 1
193 1 15 ILE HA 1 15 ILE HG12 . . 3.960 2.687 2.647 2.706 . 0 0 "[ . 1 . 2]" 1
194 1 15 ILE HA 1 15 ILE HG13 . . 3.730 2.845 2.817 2.887 . 0 0 "[ . 1 . 2]" 1
195 1 15 ILE HA 1 17 GLN H . . 5.500 4.942 4.410 5.157 . 0 0 "[ . 1 . 2]" 1
196 1 15 ILE HA 1 18 PHE H . . 4.540 3.583 3.332 3.752 . 0 0 "[ . 1 . 2]" 1
197 1 15 ILE HA 1 18 PHE HB2 . . 4.820 2.312 2.005 2.512 . 0 0 "[ . 1 . 2]" 1
198 1 15 ILE HA 1 18 PHE HB3 . . 4.820 3.497 3.200 3.687 . 0 0 "[ . 1 . 2]" 1
199 1 15 ILE HA 1 18 PHE HD2 . . 4.150 3.882 3.048 4.150 . 0 0 "[ . 1 . 2]" 1
200 1 15 ILE HA 1 19 THR H . . 3.910 3.797 3.574 3.903 . 0 0 "[ . 1 . 2]" 1
201 1 15 ILE HA 1 19 THR MG . . 4.170 3.704 3.519 3.811 . 0 0 "[ . 1 . 2]" 1
202 1 15 ILE HB 1 16 GLU H . . 3.730 2.929 2.626 2.995 . 0 0 "[ . 1 . 2]" 1
203 1 15 ILE MD 1 16 GLU H . . 5.350 4.646 4.414 4.698 . 0 0 "[ . 1 . 2]" 1
204 1 15 ILE HG13 1 16 GLU H . . 4.380 4.296 4.222 4.315 . 0 0 "[ . 1 . 2]" 1
205 1 15 ILE MG 1 16 GLU H . . 5.500 3.710 3.519 3.771 . 0 0 "[ . 1 . 2]" 1
206 1 15 ILE MG 1 19 THR MG . . 3.860 2.129 1.859 2.415 . 0 0 "[ . 1 . 2]" 1
207 1 16 GLU H 1 16 GLU HB2 . . 4.070 2.330 2.179 2.628 . 0 0 "[ . 1 . 2]" 1
208 1 16 GLU H 1 16 GLU QB . . 3.510 2.206 2.159 2.248 . 0 0 "[ . 1 . 2]" 1
209 1 16 GLU H 1 16 GLU HB3 . . 4.070 2.961 2.443 3.520 . 0 0 "[ . 1 . 2]" 1
210 1 16 GLU H 1 16 GLU HG2 . . 4.680 4.042 2.839 4.645 . 0 0 "[ . 1 . 2]" 1
211 1 16 GLU H 1 16 GLU QG . . 4.040 3.568 2.752 4.039 . 0 0 "[ . 1 . 2]" 1
212 1 16 GLU H 1 16 GLU HG3 . . 4.680 4.137 2.921 4.575 . 0 0 "[ . 1 . 2]" 1
213 1 16 GLU H 1 17 GLN H . . 3.810 2.879 2.694 3.115 . 0 0 "[ . 1 . 2]" 1
214 1 16 GLU H 1 17 GLN QG . . 5.150 3.924 3.625 4.376 . 0 0 "[ . 1 . 2]" 1
215 1 16 GLU HA 1 16 GLU HG2 . . 4.170 2.905 2.269 3.818 . 0 0 "[ . 1 . 2]" 1
216 1 16 GLU HA 1 16 GLU HG3 . . 4.170 3.088 2.256 3.654 . 0 0 "[ . 1 . 2]" 1
217 1 16 GLU HA 1 19 THR MG . . 3.960 3.779 3.744 3.803 . 0 0 "[ . 1 . 2]" 1
218 1 17 GLN H 1 17 GLN QB . . 3.530 2.479 2.310 2.612 . 0 0 "[ . 1 . 2]" 1
219 1 17 GLN H 1 17 GLN QG . . 3.670 2.159 1.924 2.573 . 0 0 "[ . 1 . 2]" 1
220 1 17 GLN H 1 18 PHE H . . 3.710 2.708 2.511 2.811 . 0 0 "[ . 1 . 2]" 1
221 1 17 GLN QB 1 18 PHE H . . 3.890 3.457 3.333 3.570 . 0 0 "[ . 1 . 2]" 1
222 1 17 GLN QB 1 18 PHE HD2 . . 5.300 4.543 4.116 5.294 . 0 0 "[ . 1 . 2]" 1
223 1 17 GLN QG 1 18 PHE H . . 4.240 2.115 2.028 2.320 . 0 0 "[ . 1 . 2]" 1
224 1 17 GLN QG 1 18 PHE HD2 . . 3.720 2.441 2.034 3.157 . 0 0 "[ . 1 . 2]" 1
225 1 18 PHE H 1 18 PHE HB2 . . 3.890 2.115 2.071 2.172 . 0 0 "[ . 1 . 2]" 1
226 1 18 PHE H 1 18 PHE HB3 . . 3.890 3.408 3.278 3.484 . 0 0 "[ . 1 . 2]" 1
227 1 18 PHE H 1 18 PHE HD2 . . 4.580 2.832 2.395 3.381 . 0 0 "[ . 1 . 2]" 1
228 1 18 PHE H 1 19 THR H . . 3.770 2.924 2.627 3.081 . 0 0 "[ . 1 . 2]" 1
229 1 18 PHE H 1 19 THR MG . . 5.500 4.472 4.260 4.652 . 0 0 "[ . 1 . 2]" 1
230 1 18 PHE QB 1 19 THR MG . . 3.990 2.970 2.828 3.078 . 0 0 "[ . 1 . 2]" 1
231 1 18 PHE HB2 1 19 THR H . . 3.890 2.658 2.491 2.889 . 0 0 "[ . 1 . 2]" 1
232 1 18 PHE HB2 1 19 THR MG . . 4.550 3.690 3.502 3.875 . 0 0 "[ . 1 . 2]" 1
233 1 18 PHE HB3 1 19 THR H . . 3.890 2.571 2.420 2.946 . 0 0 "[ . 1 . 2]" 1
234 1 18 PHE HB3 1 19 THR MG . . 4.550 3.136 2.929 3.284 . 0 0 "[ . 1 . 2]" 1
235 1 18 PHE HD1 1 19 THR MG . . 5.320 4.783 4.492 4.919 . 0 0 "[ . 1 . 2]" 1
236 1 19 THR H 1 19 THR MG . . 4.260 2.242 2.151 2.375 . 0 0 "[ . 1 . 2]" 1
237 1 19 THR HA 1 19 THR MG . . 3.610 2.331 2.283 2.394 . 0 0 "[ . 1 . 2]" 1
238 1 19 THR HB 1 20 GLY H . . 5.410 2.964 2.112 4.008 . 0 0 "[ . 1 . 2]" 1
239 1 19 THR HB 1 21 LYS H . . 3.880 3.318 2.710 3.824 . 0 0 "[ . 1 . 2]" 1
240 1 20 GLY H 1 21 LYS H . . 3.910 2.601 2.005 3.455 . 0 0 "[ . 1 . 2]" 1
241 1 21 LYS H 1 21 LYS QB . . 3.580 2.656 2.235 3.391 . 0 0 "[ . 1 . 2]" 1
242 1 21 LYS H 1 21 LYS QG . . 3.200 2.495 1.913 3.137 . 0 0 "[ . 1 . 2]" 1
243 1 21 LYS HA 1 21 LYS QG . . 3.650 2.821 2.181 3.437 . 0 0 "[ . 1 . 2]" 1
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