NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
607348 |
5kgy   |
30106 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kgy
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 230
_Distance_constraint_stats_list.Viol_count 48
_Distance_constraint_stats_list.Viol_total 4.002
_Distance_constraint_stats_list.Viol_max 0.019
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0042
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 VAL 0.079 0.019 15 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 2 0 "[ . 1 . 2]"
1 7 LEU 0.087 0.008 17 0 "[ . 1 . 2]"
1 8 PHE 0.007 0.002 3 0 "[ . 1 . 2]"
1 9 LYS 0.010 0.002 3 0 "[ . 1 . 2]"
1 10 PHE 0.008 0.003 9 0 "[ . 1 . 2]"
1 11 PHE 0.002 0.002 9 0 "[ . 1 . 2]"
1 12 LYS 0.001 0.001 18 0 "[ . 1 . 2]"
1 13 ASP 0.001 0.001 9 0 "[ . 1 . 2]"
1 14 LEU 0.007 0.004 9 0 "[ . 1 . 2]"
1 15 LEU 0.006 0.004 9 0 "[ . 1 . 2]"
1 16 GLY 0.001 0.001 9 0 "[ . 1 . 2]"
1 17 LYS 0.009 0.005 18 0 "[ . 1 . 2]"
1 18 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.003 0.003 11 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 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 GLU H 1 2 GLU HB2 . . 4.190 3.084 2.330 3.755 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU H 1 2 GLU QB . . 3.550 2.754 2.302 3.389 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU H 1 2 GLU HB3 . . 4.190 3.404 2.722 4.071 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLU H 1 2 GLU HG2 . . 5.500 3.778 2.203 5.162 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLU H 1 2 GLU QG . . 4.790 3.110 1.939 4.250 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLU H 1 2 GLU HG3 . . 5.500 3.549 1.953 4.615 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLU H 1 3 PHE H . . 3.550 2.945 2.129 3.529 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLU HB2 1 3 PHE H . . 5.360 4.352 3.586 4.651 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLU HB3 1 3 PHE H . . 5.360 4.299 2.320 4.651 . 0 0 "[ . 1 . 2]" 1
10 1 3 PHE H 1 3 PHE QB . . 3.170 2.368 2.280 2.817 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE H 1 4 VAL H . . 3.330 2.177 1.899 2.410 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 5 ALA H . . 4.780 3.287 2.875 3.482 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE HA 1 3 PHE HD1 . . 4.790 4.123 2.095 4.659 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE HA 1 6 LYS H . . 4.650 4.398 4.137 4.649 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE HA 1 7 LEU H . . 4.890 4.725 4.378 4.850 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE QB 1 4 VAL H . . 4.070 2.684 2.345 3.637 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE QB 1 4 VAL HA . . 4.560 4.353 4.256 4.533 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE HB2 1 4 VAL H . . 4.720 3.971 3.775 4.126 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE HB3 1 4 VAL H . . 4.720 2.744 2.369 4.043 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE HD1 1 4 VAL HA . . 5.500 4.936 4.463 5.486 . 0 0 "[ . 1 . 2]" 1
21 1 3 PHE HD2 1 4 VAL HA . . 5.330 5.074 4.027 5.329 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 4 VAL HB . . 3.660 3.642 3.630 3.679 0.019 15 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 4 VAL MG2 . . 4.720 2.035 1.928 2.093 . 0 0 "[ . 1 . 2]" 1
24 1 4 VAL H 1 5 ALA H . . 3.370 2.261 1.989 2.345 . 0 0 "[ . 1 . 2]" 1
25 1 4 VAL H 1 5 ALA MB . . 5.500 3.849 3.597 3.916 . 0 0 "[ . 1 . 2]" 1
26 1 4 VAL HA 1 4 VAL MG1 . . 3.430 2.342 2.206 2.359 . 0 0 "[ . 1 . 2]" 1
27 1 4 VAL HA 1 7 LEU H . . 4.460 2.863 2.739 3.155 . 0 0 "[ . 1 . 2]" 1
28 1 4 VAL HA 1 7 LEU HB2 . . 3.990 2.637 2.562 3.466 . 0 0 "[ . 1 . 2]" 1
29 1 4 VAL HA 1 7 LEU HB3 . . 4.170 2.373 2.275 2.407 . 0 0 "[ . 1 . 2]" 1
30 1 4 VAL HA 1 7 LEU MD1 . . 5.500 4.256 3.524 4.342 . 0 0 "[ . 1 . 2]" 1
31 1 4 VAL HA 1 8 PHE H . . 4.410 2.518 2.186 2.673 . 0 0 "[ . 1 . 2]" 1
32 1 4 VAL HA 1 8 PHE HD1 . . 3.870 2.954 2.488 3.083 . 0 0 "[ . 1 . 2]" 1
33 1 4 VAL HA 1 8 PHE HE1 . . 5.500 4.423 4.236 4.493 . 0 0 "[ . 1 . 2]" 1
34 1 4 VAL HB 1 5 ALA H . . 4.050 3.931 3.860 3.964 . 0 0 "[ . 1 . 2]" 1
35 1 4 VAL MG1 1 8 PHE H . . 4.890 3.718 3.507 3.749 . 0 0 "[ . 1 . 2]" 1
36 1 4 VAL MG1 1 8 PHE HA . . 5.340 4.993 4.911 5.007 . 0 0 "[ . 1 . 2]" 1
37 1 4 VAL MG1 1 8 PHE HD1 . . 3.400 2.600 2.421 2.683 . 0 0 "[ . 1 . 2]" 1
38 1 4 VAL MG1 1 8 PHE HE1 . . 5.290 2.382 2.258 2.647 . 0 0 "[ . 1 . 2]" 1
39 1 4 VAL MG2 1 5 ALA H . . 4.730 2.203 2.124 2.357 . 0 0 "[ . 1 . 2]" 1
40 1 4 VAL MG2 1 5 ALA HA . . 5.500 3.345 3.224 3.518 . 0 0 "[ . 1 . 2]" 1
41 1 5 ALA H 1 6 LYS H . . 3.450 2.761 2.696 2.770 . 0 0 "[ . 1 . 2]" 1
42 1 5 ALA MB 1 6 LYS H . . 4.580 2.874 2.793 2.972 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS H 1 6 LYS HB2 . . 4.120 2.654 2.335 3.661 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS H 1 6 LYS QB . . 3.530 2.442 2.304 2.959 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS H 1 6 LYS HB3 . . 4.120 3.197 2.525 3.752 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS H 1 6 LYS QD . . 4.300 4.019 2.800 4.300 0.000 2 0 "[ . 1 . 2]" 1
47 1 6 LYS H 1 7 LEU H . . 3.430 2.051 1.936 2.098 . 0 0 "[ . 1 . 2]" 1
48 1 6 LYS H 1 7 LEU HB2 . . 5.500 3.966 3.929 4.223 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS H 1 7 LEU HB3 . . 5.500 4.721 4.340 4.785 . 0 0 "[ . 1 . 2]" 1
50 1 6 LYS HA 1 6 LYS QD . . 5.130 3.278 1.981 4.258 . 0 0 "[ . 1 . 2]" 1
51 1 6 LYS HA 1 9 LYS H . . 3.940 3.744 3.615 3.856 . 0 0 "[ . 1 . 2]" 1
52 1 6 LYS HA 1 9 LYS HB2 . . 4.520 2.960 2.344 3.341 . 0 0 "[ . 1 . 2]" 1
53 1 6 LYS HA 1 9 LYS HB3 . . 5.200 3.105 2.385 3.818 . 0 0 "[ . 1 . 2]" 1
54 1 6 LYS HA 1 9 LYS QD . . 5.340 4.114 2.970 5.338 . 0 0 "[ . 1 . 2]" 1
55 1 6 LYS HB2 1 7 LEU H . . 4.310 3.303 2.721 3.936 . 0 0 "[ . 1 . 2]" 1
56 1 6 LYS HB3 1 7 LEU H . . 4.310 3.269 2.686 4.067 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU H 1 7 LEU HB2 . . 3.510 2.159 2.133 2.312 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU H 1 7 LEU HB3 . . 3.960 2.940 2.712 2.971 . 0 0 "[ . 1 . 2]" 1
59 1 7 LEU H 1 7 LEU HG . . 4.490 4.476 4.277 4.498 0.008 17 0 "[ . 1 . 2]" 1
60 1 7 LEU H 1 8 PHE H . . 3.370 2.862 2.718 3.000 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU H 1 10 PHE QB . . 4.780 4.732 4.606 4.781 0.001 18 0 "[ . 1 . 2]" 1
62 1 7 LEU HA 1 10 PHE HB2 . . 3.830 3.159 2.840 3.831 0.001 18 0 "[ . 1 . 2]" 1
63 1 7 LEU HA 1 10 PHE QB . . 3.210 2.874 2.718 3.070 . 0 0 "[ . 1 . 2]" 1
64 1 7 LEU HA 1 10 PHE HB3 . . 3.830 3.373 3.042 3.592 . 0 0 "[ . 1 . 2]" 1
65 1 7 LEU HB3 1 7 LEU MD1 . . 3.620 2.276 2.253 2.512 . 0 0 "[ . 1 . 2]" 1
66 1 7 LEU HB3 1 8 PHE H . . 3.560 2.103 1.941 2.127 . 0 0 "[ . 1 . 2]" 1
67 1 7 LEU HB3 1 8 PHE HD1 . . 4.280 2.306 2.219 2.354 . 0 0 "[ . 1 . 2]" 1
68 1 7 LEU HB3 1 8 PHE HE1 . . 4.470 4.028 3.939 4.076 . 0 0 "[ . 1 . 2]" 1
69 1 7 LEU MD1 1 8 PHE H . . 5.500 3.424 3.282 4.084 . 0 0 "[ . 1 . 2]" 1
70 1 7 LEU MD1 1 8 PHE HD1 . . 4.450 3.116 3.060 3.410 . 0 0 "[ . 1 . 2]" 1
71 1 7 LEU MD1 1 8 PHE HE1 . . 4.560 3.969 3.060 4.091 . 0 0 "[ . 1 . 2]" 1
72 1 7 LEU MD1 1 11 PHE HD2 . . 5.150 2.899 2.265 4.566 . 0 0 "[ . 1 . 2]" 1
73 1 7 LEU MD1 1 11 PHE HE2 . . 4.460 2.782 1.978 3.985 . 0 0 "[ . 1 . 2]" 1
74 1 8 PHE H 1 8 PHE HB2 . . 3.890 2.238 2.224 2.277 . 0 0 "[ . 1 . 2]" 1
75 1 8 PHE H 1 8 PHE QB . . 3.060 2.214 2.201 2.251 . 0 0 "[ . 1 . 2]" 1
76 1 8 PHE H 1 8 PHE HB3 . . 3.890 3.526 3.518 3.544 . 0 0 "[ . 1 . 2]" 1
77 1 8 PHE H 1 8 PHE HD1 . . 4.550 2.171 2.001 2.213 . 0 0 "[ . 1 . 2]" 1
78 1 8 PHE H 1 9 LYS H . . 3.270 2.723 2.626 2.834 . 0 0 "[ . 1 . 2]" 1
79 1 8 PHE H 1 9 LYS HB2 . . 4.790 4.713 4.575 4.792 0.002 3 0 "[ . 1 . 2]" 1
80 1 8 PHE HA 1 8 PHE HD1 . . 3.870 2.740 2.680 3.033 . 0 0 "[ . 1 . 2]" 1
81 1 8 PHE HA 1 8 PHE HE1 . . 5.500 4.644 4.607 4.846 . 0 0 "[ . 1 . 2]" 1
82 1 8 PHE HA 1 11 PHE HB2 . . 3.590 3.175 2.789 3.476 . 0 0 "[ . 1 . 2]" 1
83 1 8 PHE HA 1 11 PHE HD2 . . 5.500 3.967 3.235 4.514 . 0 0 "[ . 1 . 2]" 1
84 1 8 PHE HA 1 12 LYS H . . 4.790 4.174 3.813 4.671 . 0 0 "[ . 1 . 2]" 1
85 1 8 PHE QB 1 9 LYS H . . 3.360 2.736 2.545 2.938 . 0 0 "[ . 1 . 2]" 1
86 1 8 PHE QB 1 9 LYS HB2 . . 5.340 4.253 4.076 4.622 . 0 0 "[ . 1 . 2]" 1
87 1 8 PHE HB2 1 9 LYS H . . 3.960 2.876 2.673 3.089 . 0 0 "[ . 1 . 2]" 1
88 1 8 PHE HB3 1 9 LYS H . . 3.960 3.430 3.197 3.719 . 0 0 "[ . 1 . 2]" 1
89 1 9 LYS H 1 9 LYS HB2 . . 3.010 2.232 2.066 2.425 . 0 0 "[ . 1 . 2]" 1
90 1 9 LYS H 1 9 LYS QG . . 4.470 3.549 2.736 4.051 . 0 0 "[ . 1 . 2]" 1
91 1 9 LYS H 1 12 LYS HB2 . . 5.500 5.078 4.694 5.501 0.001 18 0 "[ . 1 . 2]" 1
92 1 9 LYS H 1 12 LYS HB3 . . 5.500 5.289 4.862 5.500 0.000 18 0 "[ . 1 . 2]" 1
93 1 9 LYS HA 1 12 LYS H . . 3.940 3.494 3.104 3.880 . 0 0 "[ . 1 . 2]" 1
94 1 9 LYS HA 1 12 LYS HB2 . . 3.760 3.058 2.687 3.594 . 0 0 "[ . 1 . 2]" 1
95 1 9 LYS HA 1 12 LYS HB3 . . 3.890 2.713 2.361 3.022 . 0 0 "[ . 1 . 2]" 1
96 1 9 LYS HA 1 13 ASP H . . 4.940 4.463 3.621 4.935 . 0 0 "[ . 1 . 2]" 1
97 1 9 LYS HB2 1 10 PHE H . . 4.000 3.501 2.930 3.918 . 0 0 "[ . 1 . 2]" 1
98 1 9 LYS HB2 1 10 PHE QB . . 5.340 4.992 4.332 5.341 0.001 9 0 "[ . 1 . 2]" 1
99 1 9 LYS HB3 1 10 PHE H . . 4.370 3.144 2.799 3.585 . 0 0 "[ . 1 . 2]" 1
100 1 9 LYS HB3 1 10 PHE QB . . 5.340 4.373 3.976 4.827 . 0 0 "[ . 1 . 2]" 1
101 1 10 PHE H 1 10 PHE HB2 . . 3.680 2.371 2.213 2.662 . 0 0 "[ . 1 . 2]" 1
102 1 10 PHE H 1 10 PHE QB . . 3.150 2.225 2.147 2.302 . 0 0 "[ . 1 . 2]" 1
103 1 10 PHE H 1 10 PHE HB3 . . 3.680 2.729 2.451 2.901 . 0 0 "[ . 1 . 2]" 1
104 1 10 PHE H 1 10 PHE HD1 . . 5.500 4.484 4.217 4.860 . 0 0 "[ . 1 . 2]" 1
105 1 10 PHE H 1 11 PHE H . . 3.500 2.687 2.496 2.921 . 0 0 "[ . 1 . 2]" 1
106 1 10 PHE H 1 12 LYS H . . 4.720 3.951 3.730 4.156 . 0 0 "[ . 1 . 2]" 1
107 1 10 PHE HA 1 10 PHE HD1 . . 3.740 3.305 2.987 3.542 . 0 0 "[ . 1 . 2]" 1
108 1 10 PHE HA 1 10 PHE HD2 . . 4.120 3.651 3.398 4.012 . 0 0 "[ . 1 . 2]" 1
109 1 10 PHE HA 1 13 ASP H . . 4.030 3.807 3.635 3.997 . 0 0 "[ . 1 . 2]" 1
110 1 10 PHE HA 1 13 ASP QB . . 3.800 3.351 3.026 3.725 . 0 0 "[ . 1 . 2]" 1
111 1 10 PHE QB 1 10 PHE HD1 . . 3.230 2.312 2.265 2.399 . 0 0 "[ . 1 . 2]" 1
112 1 10 PHE QB 1 11 PHE H . . 3.490 2.397 1.966 2.882 . 0 0 "[ . 1 . 2]" 1
113 1 10 PHE HB2 1 11 PHE H . . 4.160 3.635 3.358 3.941 . 0 0 "[ . 1 . 2]" 1
114 1 10 PHE HB3 1 11 PHE H . . 4.160 2.435 1.980 2.971 . 0 0 "[ . 1 . 2]" 1
115 1 10 PHE HD2 1 11 PHE H . . 4.160 3.626 3.141 4.162 0.002 9 0 "[ . 1 . 2]" 1
116 1 10 PHE HD2 1 11 PHE HA . . 4.240 3.217 2.822 3.590 . 0 0 "[ . 1 . 2]" 1
117 1 10 PHE HD2 1 14 LEU H . . 5.500 5.140 4.727 5.473 . 0 0 "[ . 1 . 2]" 1
118 1 10 PHE HD2 1 14 LEU MD1 . . 5.060 2.812 2.447 3.241 . 0 0 "[ . 1 . 2]" 1
119 1 10 PHE HD2 1 14 LEU HG . . 5.020 3.663 3.200 4.018 . 0 0 "[ . 1 . 2]" 1
120 1 10 PHE HE2 1 14 LEU MD1 . . 4.000 2.980 1.993 3.758 . 0 0 "[ . 1 . 2]" 1
121 1 10 PHE HE2 1 14 LEU HG . . 4.830 4.429 3.992 4.833 0.003 9 0 "[ . 1 . 2]" 1
122 1 11 PHE H 1 11 PHE HB2 . . 2.920 2.207 2.158 2.267 . 0 0 "[ . 1 . 2]" 1
123 1 11 PHE H 1 11 PHE HD2 . . 4.440 2.563 2.149 3.370 . 0 0 "[ . 1 . 2]" 1
124 1 11 PHE H 1 12 LYS H . . 3.260 2.571 2.145 2.805 . 0 0 "[ . 1 . 2]" 1
125 1 11 PHE HA 1 11 PHE HD1 . . 4.020 3.260 2.340 3.805 . 0 0 "[ . 1 . 2]" 1
126 1 11 PHE HA 1 11 PHE HD2 . . 4.460 3.548 2.982 4.205 . 0 0 "[ . 1 . 2]" 1
127 1 11 PHE HA 1 14 LEU H . . 4.020 3.262 3.119 3.612 . 0 0 "[ . 1 . 2]" 1
128 1 11 PHE HA 1 14 LEU HB2 . . 3.610 3.366 3.174 3.549 . 0 0 "[ . 1 . 2]" 1
129 1 11 PHE HA 1 14 LEU MD1 . . 4.970 2.304 1.971 2.616 . 0 0 "[ . 1 . 2]" 1
130 1 11 PHE HA 1 14 LEU HG . . 3.840 2.591 2.042 3.243 . 0 0 "[ . 1 . 2]" 1
131 1 11 PHE HA 1 15 LEU H . . 4.530 4.423 4.225 4.528 . 0 0 "[ . 1 . 2]" 1
132 1 11 PHE HA 1 15 LEU HG . . 4.930 4.247 3.978 4.368 . 0 0 "[ . 1 . 2]" 1
133 1 11 PHE HB2 1 11 PHE HD2 . . 3.680 2.500 2.283 2.750 . 0 0 "[ . 1 . 2]" 1
134 1 11 PHE HB2 1 12 LYS H . . 3.440 2.877 2.656 3.159 . 0 0 "[ . 1 . 2]" 1
135 1 11 PHE HB2 1 12 LYS HA . . 5.220 4.659 4.570 4.817 . 0 0 "[ . 1 . 2]" 1
136 1 11 PHE HB2 1 12 LYS HB2 . . 5.500 4.659 4.485 4.877 . 0 0 "[ . 1 . 2]" 1
137 1 11 PHE HB2 1 14 LEU MD1 . . 5.500 4.648 4.316 4.932 . 0 0 "[ . 1 . 2]" 1
138 1 11 PHE HB3 1 11 PHE HD1 . . 3.650 2.383 2.284 2.738 . 0 0 "[ . 1 . 2]" 1
139 1 11 PHE HB3 1 11 PHE HE1 . . 5.110 4.647 4.596 4.838 . 0 0 "[ . 1 . 2]" 1
140 1 11 PHE HB3 1 12 LYS H . . 3.920 3.397 3.174 3.632 . 0 0 "[ . 1 . 2]" 1
141 1 11 PHE HB3 1 12 LYS HA . . 5.420 4.107 3.989 4.194 . 0 0 "[ . 1 . 2]" 1
142 1 11 PHE HB3 1 12 LYS HB2 . . 5.500 5.024 4.789 5.239 . 0 0 "[ . 1 . 2]" 1
143 1 11 PHE HB3 1 14 LEU MD1 . . 5.500 3.996 3.525 4.265 . 0 0 "[ . 1 . 2]" 1
144 1 11 PHE HB3 1 15 LEU MD1 . . 4.550 3.125 2.383 3.398 . 0 0 "[ . 1 . 2]" 1
145 1 11 PHE HB3 1 15 LEU HG . . 4.710 3.506 3.088 4.244 . 0 0 "[ . 1 . 2]" 1
146 1 11 PHE HD1 1 14 LEU MD1 . . 4.440 3.180 2.094 3.696 . 0 0 "[ . 1 . 2]" 1
147 1 11 PHE HD1 1 15 LEU MD1 . . 4.170 3.809 3.563 3.971 . 0 0 "[ . 1 . 2]" 1
148 1 12 LYS H 1 12 LYS HB2 . . 3.170 2.367 2.232 2.498 . 0 0 "[ . 1 . 2]" 1
149 1 12 LYS H 1 12 LYS HB3 . . 3.430 2.694 2.545 2.858 . 0 0 "[ . 1 . 2]" 1
150 1 12 LYS H 1 12 LYS HG2 . . 4.820 4.560 4.211 4.627 . 0 0 "[ . 1 . 2]" 1
151 1 12 LYS H 1 12 LYS QG . . 4.110 3.993 3.846 4.053 . 0 0 "[ . 1 . 2]" 1
152 1 12 LYS H 1 12 LYS HG3 . . 4.820 4.418 4.266 4.579 . 0 0 "[ . 1 . 2]" 1
153 1 12 LYS H 1 13 ASP H . . 3.260 2.698 2.410 2.773 . 0 0 "[ . 1 . 2]" 1
154 1 12 LYS H 1 14 LEU H . . 5.180 4.234 4.007 4.421 . 0 0 "[ . 1 . 2]" 1
155 1 12 LYS HA 1 12 LYS QG . . 3.730 2.508 2.217 2.897 . 0 0 "[ . 1 . 2]" 1
156 1 12 LYS HA 1 15 LEU H . . 4.010 3.414 3.218 3.611 . 0 0 "[ . 1 . 2]" 1
157 1 12 LYS HA 1 15 LEU HB2 . . 5.480 2.977 2.548 3.310 . 0 0 "[ . 1 . 2]" 1
158 1 12 LYS HA 1 15 LEU QB . . 4.680 2.944 2.529 3.265 . 0 0 "[ . 1 . 2]" 1
159 1 12 LYS HA 1 15 LEU HB3 . . 5.480 4.647 4.256 4.982 . 0 0 "[ . 1 . 2]" 1
160 1 12 LYS HA 1 15 LEU MD1 . . 4.210 2.812 2.436 3.084 . 0 0 "[ . 1 . 2]" 1
161 1 12 LYS HA 1 15 LEU HG . . 3.680 3.441 2.890 3.680 0.000 9 0 "[ . 1 . 2]" 1
162 1 12 LYS HB2 1 15 LEU MD1 . . 5.010 4.538 4.192 4.739 . 0 0 "[ . 1 . 2]" 1
163 1 12 LYS HB3 1 13 ASP H . . 3.390 2.888 2.683 2.971 . 0 0 "[ . 1 . 2]" 1
164 1 12 LYS HB3 1 16 GLY H . . 5.500 5.401 5.157 5.499 . 0 0 "[ . 1 . 2]" 1
165 1 13 ASP H 1 13 ASP HB2 . . 3.700 2.430 2.192 3.566 . 0 0 "[ . 1 . 2]" 1
166 1 13 ASP H 1 13 ASP QB . . 3.110 2.267 2.170 2.509 . 0 0 "[ . 1 . 2]" 1
167 1 13 ASP H 1 13 ASP HB3 . . 3.700 2.969 2.336 3.605 . 0 0 "[ . 1 . 2]" 1
168 1 13 ASP H 1 14 LEU H . . 3.180 2.524 2.388 2.600 . 0 0 "[ . 1 . 2]" 1
169 1 13 ASP H 1 16 GLY H . . 4.670 4.557 4.391 4.661 . 0 0 "[ . 1 . 2]" 1
170 1 13 ASP HA 1 15 LEU H . . 4.500 4.419 4.151 4.501 0.001 9 0 "[ . 1 . 2]" 1
171 1 13 ASP HA 1 16 GLY H . . 4.150 3.516 3.296 3.899 . 0 0 "[ . 1 . 2]" 1
172 1 13 ASP HB2 1 14 LEU H . . 4.100 3.519 2.654 4.005 . 0 0 "[ . 1 . 2]" 1
173 1 13 ASP HB3 1 14 LEU H . . 4.100 3.113 2.580 3.838 . 0 0 "[ . 1 . 2]" 1
174 1 14 LEU H 1 14 LEU HB2 . . 3.610 2.676 2.633 2.741 . 0 0 "[ . 1 . 2]" 1
175 1 14 LEU H 1 14 LEU MD2 . . 5.330 3.095 2.718 3.386 . 0 0 "[ . 1 . 2]" 1
176 1 14 LEU H 1 14 LEU HG . . 3.220 2.011 1.952 2.160 . 0 0 "[ . 1 . 2]" 1
177 1 14 LEU H 1 15 LEU H . . 3.280 2.495 2.229 2.687 . 0 0 "[ . 1 . 2]" 1
178 1 14 LEU HA 1 14 LEU MD2 . . 4.360 2.296 2.074 2.442 . 0 0 "[ . 1 . 2]" 1
179 1 14 LEU HA 1 14 LEU HG . . 3.650 3.266 3.088 3.422 . 0 0 "[ . 1 . 2]" 1
180 1 14 LEU HA 1 17 LYS H . . 4.250 3.966 3.415 4.247 . 0 0 "[ . 1 . 2]" 1
181 1 14 LEU HB2 1 14 LEU HG . . 2.800 2.494 2.424 2.584 . 0 0 "[ . 1 . 2]" 1
182 1 14 LEU HB2 1 15 LEU H . . 4.070 2.679 2.511 2.911 . 0 0 "[ . 1 . 2]" 1
183 1 14 LEU HG 1 15 LEU H . . 4.050 3.985 3.851 4.054 0.004 9 0 "[ . 1 . 2]" 1
184 1 15 LEU H 1 15 LEU MD1 . . 4.840 3.587 3.466 3.768 . 0 0 "[ . 1 . 2]" 1
185 1 15 LEU H 1 15 LEU HG . . 3.030 2.162 1.987 2.376 . 0 0 "[ . 1 . 2]" 1
186 1 15 LEU H 1 16 GLY H . . 3.230 2.416 2.183 2.541 . 0 0 "[ . 1 . 2]" 1
187 1 15 LEU HA 1 18 PHE H . . 4.250 3.496 3.157 3.793 . 0 0 "[ . 1 . 2]" 1
188 1 15 LEU HA 1 18 PHE QB . . 4.410 3.222 2.149 4.064 . 0 0 "[ . 1 . 2]" 1
189 1 15 LEU HA 1 19 LEU H . . 4.350 3.870 3.104 4.349 . 0 0 "[ . 1 . 2]" 1
190 1 15 LEU QB 1 19 LEU MD1 . . 4.240 1.947 1.865 2.023 . 0 0 "[ . 1 . 2]" 1
191 1 15 LEU MD2 1 16 GLY H . . 5.500 4.638 4.386 4.734 . 0 0 "[ . 1 . 2]" 1
192 1 15 LEU HG 1 16 GLY H . . 4.240 4.123 3.975 4.241 0.001 9 0 "[ . 1 . 2]" 1
193 1 15 LEU HG 1 19 LEU MD1 . . 4.570 4.285 4.119 4.345 . 0 0 "[ . 1 . 2]" 1
194 1 16 GLY H 1 17 LYS H . . 3.330 2.725 2.338 2.891 . 0 0 "[ . 1 . 2]" 1
195 1 16 GLY H 1 19 LEU H . . 4.790 4.686 4.514 4.791 0.001 18 0 "[ . 1 . 2]" 1
196 1 16 GLY QA 1 19 LEU QB . . 4.370 2.698 1.983 3.824 . 0 0 "[ . 1 . 2]" 1
197 1 16 GLY QA 1 19 LEU MD1 . . 5.120 3.089 1.967 4.510 . 0 0 "[ . 1 . 2]" 1
198 1 17 LYS H 1 17 LYS HB2 . . 3.610 2.633 2.215 3.615 0.005 18 0 "[ . 1 . 2]" 1
199 1 17 LYS H 1 17 LYS QB . . 3.140 2.331 2.146 2.733 . 0 0 "[ . 1 . 2]" 1
200 1 17 LYS H 1 17 LYS HB3 . . 3.610 2.997 2.456 3.599 . 0 0 "[ . 1 . 2]" 1
201 1 17 LYS H 1 17 LYS HG2 . . 4.780 3.647 1.950 4.654 . 0 0 "[ . 1 . 2]" 1
202 1 17 LYS H 1 17 LYS QG . . 4.190 3.152 1.919 4.055 . 0 0 "[ . 1 . 2]" 1
203 1 17 LYS H 1 17 LYS HG3 . . 4.780 3.772 2.233 4.633 . 0 0 "[ . 1 . 2]" 1
204 1 17 LYS H 1 18 PHE H . . 3.290 2.547 2.231 2.812 . 0 0 "[ . 1 . 2]" 1
205 1 17 LYS H 1 19 LEU H . . 4.700 3.929 3.462 4.317 . 0 0 "[ . 1 . 2]" 1
206 1 17 LYS HA 1 20 GLY H . . 4.430 4.070 3.301 4.425 . 0 0 "[ . 1 . 2]" 1
207 1 17 LYS QB 1 18 PHE H . . 3.710 2.795 2.101 3.535 . 0 0 "[ . 1 . 2]" 1
208 1 17 LYS HB2 1 18 PHE H . . 4.280 3.408 2.380 4.013 . 0 0 "[ . 1 . 2]" 1
209 1 17 LYS HB3 1 18 PHE H . . 4.280 3.224 2.117 4.067 . 0 0 "[ . 1 . 2]" 1
210 1 18 PHE H 1 18 PHE HB2 . . 3.790 2.505 2.207 2.940 . 0 0 "[ . 1 . 2]" 1
211 1 18 PHE H 1 18 PHE QB . . 3.150 2.296 2.144 2.525 . 0 0 "[ . 1 . 2]" 1
212 1 18 PHE H 1 18 PHE HB3 . . 3.790 2.898 2.412 3.731 . 0 0 "[ . 1 . 2]" 1
213 1 18 PHE H 1 18 PHE HD1 . . 5.410 4.472 2.222 5.109 . 0 0 "[ . 1 . 2]" 1
214 1 18 PHE H 1 18 PHE HD2 . . 5.500 4.562 2.548 5.314 . 0 0 "[ . 1 . 2]" 1
215 1 18 PHE H 1 19 LEU H . . 3.340 2.388 1.935 2.866 . 0 0 "[ . 1 . 2]" 1
216 1 18 PHE H 1 20 GLY H . . 4.240 3.938 3.521 4.229 . 0 0 "[ . 1 . 2]" 1
217 1 18 PHE HA 1 18 PHE HD1 . . 4.520 3.309 2.154 4.369 . 0 0 "[ . 1 . 2]" 1
218 1 18 PHE HA 1 18 PHE HD2 . . 4.790 3.538 2.200 4.595 . 0 0 "[ . 1 . 2]" 1
219 1 18 PHE HB2 1 19 LEU H . . 4.120 3.553 2.723 3.990 . 0 0 "[ . 1 . 2]" 1
220 1 18 PHE HB3 1 19 LEU H . . 4.120 2.874 2.239 3.874 . 0 0 "[ . 1 . 2]" 1
221 1 19 LEU H 1 19 LEU QB . . 3.440 2.429 2.204 2.636 . 0 0 "[ . 1 . 2]" 1
222 1 19 LEU H 1 19 LEU MD1 . . 5.360 3.444 3.236 3.715 . 0 0 "[ . 1 . 2]" 1
223 1 19 LEU H 1 19 LEU HG . . 4.190 2.424 2.022 2.829 . 0 0 "[ . 1 . 2]" 1
224 1 19 LEU H 1 20 GLY H . . 3.180 2.653 2.327 2.797 . 0 0 "[ . 1 . 2]" 1
225 1 19 LEU HA 1 19 LEU MD2 . . 4.170 2.308 1.991 2.433 . 0 0 "[ . 1 . 2]" 1
226 1 19 LEU HA 1 19 LEU HG . . 3.880 2.913 2.618 3.223 . 0 0 "[ . 1 . 2]" 1
227 1 19 LEU QB 1 19 LEU HG . . 2.460 2.432 2.373 2.463 0.003 11 0 "[ . 1 . 2]" 1
228 1 19 LEU QB 1 20 GLY H . . 4.290 2.819 2.250 3.764 . 0 0 "[ . 1 . 2]" 1
229 1 19 LEU HG 1 20 GLY H . . 4.910 4.501 4.105 4.816 . 0 0 "[ . 1 . 2]" 1
230 1 20 GLY H 1 21 ASN H . . 3.360 2.874 2.135 3.359 . 0 0 "[ . 1 . 2]" 1
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