NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611929 |
2n8d   |
25846 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n8d
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 143
_Distance_constraint_stats_list.Viol_count 490
_Distance_constraint_stats_list.Viol_total 814.618
_Distance_constraint_stats_list.Viol_max 0.466
_Distance_constraint_stats_list.Viol_rms 0.0446
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0142
_Distance_constraint_stats_list.Viol_average_violations_only 0.0831
_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 TRP 5.646 0.211 4 0 "[ . 1 . 2]"
1 2 ASP 0.371 0.056 8 0 "[ . 1 . 2]"
1 3 PRO 2.648 0.185 6 0 "[ . 1 . 2]"
1 4 TYR 3.864 0.253 14 0 "[ . 1 . 2]"
1 5 PHE 9.219 0.305 7 0 "[ . 1 . 2]"
1 6 ALA 6.953 0.325 4 0 "[ . 1 . 2]"
1 7 GLY 4.071 0.325 4 0 "[ . 1 . 2]"
1 8 VAL 4.715 0.229 3 0 "[ . 1 . 2]"
1 9 LYS 5.034 0.305 7 0 "[ . 1 . 2]"
1 10 LYS 4.883 0.335 2 0 "[ . 1 . 2]"
1 11 LEU 4.551 0.263 7 0 "[ . 1 . 2]"
1 12 THR 4.511 0.263 7 0 "[ . 1 . 2]"
1 13 LYS 0.209 0.042 12 0 "[ . 1 . 2]"
1 14 ALA 0.978 0.069 10 0 "[ . 1 . 2]"
1 15 ILE 2.258 0.135 17 0 "[ . 1 . 2]"
1 16 LEU 2.125 0.079 2 0 "[ . 1 . 2]"
1 17 ALA 1.963 0.185 17 0 "[ . 1 . 2]"
1 18 VAL 5.050 0.185 17 0 "[ . 1 . 2]"
1 19 ARG 3.521 0.466 12 0 "[ . 1 . 2]"
1 20 ALA 1.478 0.466 12 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 TRP HA 1 1 TRP HE1 . . 5.050 5.068 4.859 5.131 0.081 12 0 "[ . 1 . 2]" 1
2 1 1 TRP HA 1 1 TRP HE3 . . 5.500 4.982 4.847 5.292 . 0 0 "[ . 1 . 2]" 1
3 1 1 TRP HA 1 3 PRO HD2 . . 5.480 4.557 4.082 5.207 . 0 0 "[ . 1 . 2]" 1
4 1 1 TRP QB 1 1 TRP HD1 . . 3.550 2.741 2.666 3.079 . 0 0 "[ . 1 . 2]" 1
5 1 1 TRP QB 1 1 TRP HE3 . . 3.360 2.526 2.491 2.561 . 0 0 "[ . 1 . 2]" 1
6 1 1 TRP HD1 1 3 PRO HD3 . . 3.720 2.905 2.691 3.059 . 0 0 "[ . 1 . 2]" 1
7 1 1 TRP HD1 1 3 PRO HG2 . . 5.500 5.294 5.014 5.563 0.063 12 0 "[ . 1 . 2]" 1
8 1 1 TRP HD1 1 3 PRO HG3 . . 5.500 3.832 3.482 4.140 . 0 0 "[ . 1 . 2]" 1
9 1 1 TRP HD1 1 6 ALA MB . . 5.500 5.245 5.003 5.514 0.014 17 0 "[ . 1 . 2]" 1
10 1 1 TRP HE1 1 3 PRO HD3 . . 5.260 3.120 2.790 3.583 . 0 0 "[ . 1 . 2]" 1
11 1 1 TRP HE1 1 3 PRO HG2 . . 5.500 3.856 3.506 4.221 . 0 0 "[ . 1 . 2]" 1
12 1 1 TRP HE1 1 6 ALA MB . . 4.710 4.756 4.304 4.921 0.211 4 0 "[ . 1 . 2]" 1
13 1 1 TRP HE3 1 6 ALA HA . . 5.500 5.104 4.322 5.575 0.075 17 0 "[ . 1 . 2]" 1
14 1 1 TRP HH2 1 3 PRO HG3 . . 5.500 5.573 5.497 5.685 0.185 6 0 "[ . 1 . 2]" 1
15 1 1 TRP HH2 1 6 ALA HA . . 4.800 3.390 2.869 3.890 . 0 0 "[ . 1 . 2]" 1
16 1 1 TRP HZ2 1 6 ALA HA . . 4.950 4.629 3.966 5.153 0.203 19 0 "[ . 1 . 2]" 1
17 1 1 TRP HZ2 1 6 ALA MB . . 4.880 3.926 3.311 4.237 . 0 0 "[ . 1 . 2]" 1
18 1 1 TRP HZ3 1 6 ALA HA . . 5.010 3.713 2.835 4.434 . 0 0 "[ . 1 . 2]" 1
19 1 1 TRP HZ3 1 6 ALA MB . . 4.960 2.588 2.365 2.802 . 0 0 "[ . 1 . 2]" 1
20 1 1 TRP HZ3 1 7 GLY QA . . 5.500 4.810 2.751 5.595 0.095 5 0 "[ . 1 . 2]" 1
21 1 2 ASP HA 1 3 PRO HD2 . . 3.360 2.210 2.051 2.363 . 0 0 "[ . 1 . 2]" 1
22 1 2 ASP HA 1 3 PRO HD3 . . 3.360 3.137 2.835 3.380 0.020 7 0 "[ . 1 . 2]" 1
23 1 2 ASP HA 1 3 PRO HG2 . . 5.500 4.283 4.210 4.412 . 0 0 "[ . 1 . 2]" 1
24 1 2 ASP HA 1 3 PRO HG3 . . 5.500 4.834 4.659 5.000 . 0 0 "[ . 1 . 2]" 1
25 1 2 ASP QB 1 3 PRO HD3 . . 5.180 4.502 4.424 4.613 . 0 0 "[ . 1 . 2]" 1
26 1 2 ASP QB 1 6 ALA MB . . 5.340 3.304 2.470 4.567 . 0 0 "[ . 1 . 2]" 1
27 1 2 ASP HB2 1 3 PRO HD2 . . 4.850 4.615 4.445 4.905 0.055 15 0 "[ . 1 . 2]" 1
28 1 2 ASP HB3 1 3 PRO HD2 . . 4.850 4.687 4.485 4.906 0.056 8 0 "[ . 1 . 2]" 1
29 1 3 PRO QB 1 4 TYR QE . . 5.500 4.072 2.941 5.512 0.012 6 0 "[ . 1 . 2]" 1
30 1 3 PRO QB 1 6 ALA MB . . 5.330 4.969 4.271 5.286 . 0 0 "[ . 1 . 2]" 1
31 1 3 PRO HD2 1 4 TYR QD . . 5.090 4.336 2.962 4.868 . 0 0 "[ . 1 . 2]" 1
32 1 3 PRO HD2 1 4 TYR QE . . 5.500 4.755 4.003 5.458 . 0 0 "[ . 1 . 2]" 1
33 1 3 PRO HD2 1 6 ALA HA . . 5.500 4.462 3.644 5.222 . 0 0 "[ . 1 . 2]" 1
34 1 3 PRO HD3 1 4 TYR QD . . 5.500 5.146 4.386 5.556 0.056 8 0 "[ . 1 . 2]" 1
35 1 3 PRO HD3 1 6 ALA MB . . 5.500 3.752 3.435 4.312 . 0 0 "[ . 1 . 2]" 1
36 1 3 PRO HG2 1 4 TYR HA . . 4.930 4.925 4.788 4.979 0.049 12 0 "[ . 1 . 2]" 1
37 1 3 PRO HG2 1 4 TYR QD . . 4.610 2.462 2.006 3.206 . 0 0 "[ . 1 . 2]" 1
38 1 3 PRO HG2 1 4 TYR QE . . 4.840 3.137 2.825 3.738 . 0 0 "[ . 1 . 2]" 1
39 1 4 TYR HA 1 4 TYR QD . . 3.800 3.752 3.713 3.797 . 0 0 "[ . 1 . 2]" 1
40 1 4 TYR QB 1 5 PHE QD . . 4.810 4.059 2.763 4.950 0.140 10 0 "[ . 1 . 2]" 1
41 1 4 TYR QD 1 5 PHE QB . . 4.780 2.320 1.981 3.079 . 0 0 "[ . 1 . 2]" 1
42 1 4 TYR QD 1 5 PHE QD . . 3.920 3.453 2.268 4.079 0.159 10 0 "[ . 1 . 2]" 1
43 1 4 TYR QD 1 6 ALA HA . . 5.500 4.784 3.799 5.753 0.253 14 0 "[ . 1 . 2]" 1
44 1 4 TYR QD 1 6 ALA MB . . 5.500 4.372 2.553 5.430 . 0 0 "[ . 1 . 2]" 1
45 1 4 TYR QE 1 5 PHE HA . . 5.370 5.444 5.251 5.601 0.231 8 0 "[ . 1 . 2]" 1
46 1 4 TYR QE 1 5 PHE QB . . 5.500 3.204 2.738 3.842 . 0 0 "[ . 1 . 2]" 1
47 1 4 TYR QE 1 6 ALA MB . . 5.330 4.224 2.317 5.356 0.026 14 0 "[ . 1 . 2]" 1
48 1 5 PHE HA 1 5 PHE QD . . 3.450 2.635 2.270 3.097 . 0 0 "[ . 1 . 2]" 1
49 1 5 PHE HA 1 5 PHE QE . . 5.300 4.411 4.304 4.587 . 0 0 "[ . 1 . 2]" 1
50 1 5 PHE HA 1 6 ALA MB . . 4.510 4.252 4.042 4.561 0.051 12 0 "[ . 1 . 2]" 1
51 1 5 PHE HA 1 8 VAL HB . . 3.520 3.226 2.800 3.749 0.229 3 0 "[ . 1 . 2]" 1
52 1 5 PHE HA 1 8 VAL QG . . 3.590 3.191 2.442 3.734 0.144 4 0 "[ . 1 . 2]" 1
53 1 5 PHE QB 1 6 ALA HA . . 4.430 4.404 4.159 4.607 0.177 6 0 "[ . 1 . 2]" 1
54 1 5 PHE QB 1 6 ALA MB . . 5.390 4.599 4.290 4.977 . 0 0 "[ . 1 . 2]" 1
55 1 5 PHE QB 1 7 GLY QA . . 5.500 4.840 3.671 5.751 0.251 12 0 "[ . 1 . 2]" 1
56 1 5 PHE QB 1 8 VAL HB . . 4.570 4.188 3.449 4.591 0.021 14 0 "[ . 1 . 2]" 1
57 1 5 PHE QB 1 8 VAL QG . . 4.280 4.222 3.726 4.420 0.140 10 0 "[ . 1 . 2]" 1
58 1 5 PHE QB 1 9 LYS QG . . 5.340 3.058 2.379 4.101 . 0 0 "[ . 1 . 2]" 1
59 1 5 PHE QD 1 7 GLY QA . . 5.500 5.104 4.774 5.496 . 0 0 "[ . 1 . 2]" 1
60 1 5 PHE QD 1 8 VAL HA . . 5.500 4.998 4.631 5.323 . 0 0 "[ . 1 . 2]" 1
61 1 5 PHE QD 1 8 VAL HB . . 4.500 2.684 2.265 3.212 . 0 0 "[ . 1 . 2]" 1
62 1 5 PHE QD 1 8 VAL QG . . 4.140 3.432 3.057 3.791 . 0 0 "[ . 1 . 2]" 1
63 1 5 PHE QD 1 9 LYS HB2 . . 4.900 4.491 4.336 4.869 . 0 0 "[ . 1 . 2]" 1
64 1 5 PHE QD 1 9 LYS HB3 . . 5.340 4.460 2.764 5.212 . 0 0 "[ . 1 . 2]" 1
65 1 5 PHE QD 1 9 LYS QG . . 5.270 2.456 2.049 3.710 . 0 0 "[ . 1 . 2]" 1
66 1 5 PHE QE 1 8 VAL HB . . 5.500 3.682 2.923 4.808 . 0 0 "[ . 1 . 2]" 1
67 1 5 PHE QE 1 8 VAL QG . . 5.200 3.536 2.533 4.498 . 0 0 "[ . 1 . 2]" 1
68 1 5 PHE QE 1 9 LYS HB2 . . 5.030 4.846 4.069 5.335 0.305 7 0 "[ . 1 . 2]" 1
69 1 5 PHE HZ 1 9 LYS QG . . 5.340 4.443 3.682 5.544 0.204 17 0 "[ . 1 . 2]" 1
70 1 5 PHE HZ 1 16 LEU QD . . 5.500 5.518 5.301 5.574 0.074 12 0 "[ . 1 . 2]" 1
71 1 6 ALA HA 1 7 GLY QA . . 4.350 4.105 3.865 4.263 . 0 0 "[ . 1 . 2]" 1
72 1 6 ALA HA 1 8 VAL QG . . 5.500 4.828 4.182 5.114 . 0 0 "[ . 1 . 2]" 1
73 1 6 ALA MB 1 7 GLY QA . . 3.760 3.807 3.509 4.085 0.325 4 0 "[ . 1 . 2]" 1
74 1 7 GLY QA 1 8 VAL HB . . 5.040 5.056 4.916 5.195 0.155 8 0 "[ . 1 . 2]" 1
75 1 7 GLY QA 1 10 LYS HB3 . . 5.000 4.563 4.203 4.945 . 0 0 "[ . 1 . 2]" 1
76 1 7 GLY QA 1 10 LYS QE . . 4.740 4.199 3.816 4.810 0.070 6 0 "[ . 1 . 2]" 1
77 1 8 VAL HA 1 8 VAL QG . . 2.920 2.117 2.085 2.136 . 0 0 "[ . 1 . 2]" 1
78 1 8 VAL HA 1 11 LEU QB . . 3.880 3.914 3.624 3.981 0.101 7 0 "[ . 1 . 2]" 1
79 1 8 VAL HA 1 12 THR MG . . 4.650 4.566 4.423 4.680 0.030 10 0 "[ . 1 . 2]" 1
80 1 8 VAL QG 1 10 LYS QE . . 4.250 3.989 3.734 4.352 0.102 10 0 "[ . 1 . 2]" 1
81 1 9 LYS HA 1 9 LYS HB3 . . 2.950 2.429 2.315 2.491 . 0 0 "[ . 1 . 2]" 1
82 1 9 LYS HA 1 9 LYS QE . . 5.500 4.346 3.845 5.030 . 0 0 "[ . 1 . 2]" 1
83 1 9 LYS HA 1 9 LYS QG . . 3.290 2.597 2.359 3.456 0.166 2 0 "[ . 1 . 2]" 1
84 1 9 LYS HA 1 12 THR MG . . 3.640 2.199 2.077 2.295 . 0 0 "[ . 1 . 2]" 1
85 1 9 LYS HB2 1 9 LYS QE . . 3.640 2.591 1.940 3.865 0.225 15 0 "[ . 1 . 2]" 1
86 1 9 LYS HB3 1 9 LYS QE . . 4.950 2.879 1.978 4.192 . 0 0 "[ . 1 . 2]" 1
87 1 9 LYS HB3 1 12 THR HB . . 5.500 5.593 5.543 5.649 0.149 18 0 "[ . 1 . 2]" 1
88 1 10 LYS HA 1 10 LYS HB2 . . 2.740 2.424 2.363 2.447 . 0 0 "[ . 1 . 2]" 1
89 1 10 LYS HB2 1 10 LYS QE . . 4.710 3.650 2.717 4.034 . 0 0 "[ . 1 . 2]" 1
90 1 10 LYS HB3 1 10 LYS QE . . 3.400 3.095 1.878 3.735 0.335 2 0 "[ . 1 . 2]" 1
91 1 10 LYS QE 1 11 LEU HA . . 5.500 5.153 4.271 5.530 0.030 15 0 "[ . 1 . 2]" 1
92 1 11 LEU HA 1 11 LEU QD . . 3.080 2.016 1.887 2.092 . 0 0 "[ . 1 . 2]" 1
93 1 11 LEU HA 1 12 THR MG . . 5.110 4.759 4.681 4.834 . 0 0 "[ . 1 . 2]" 1
94 1 11 LEU HA 1 15 ILE MD . . 4.620 4.533 4.325 4.659 0.039 4 0 "[ . 1 . 2]" 1
95 1 11 LEU QB 1 11 LEU QD . . 2.760 1.946 1.899 2.052 . 0 0 "[ . 1 . 2]" 1
96 1 11 LEU QB 1 12 THR HA . . 5.070 3.930 3.671 4.235 . 0 0 "[ . 1 . 2]" 1
97 1 11 LEU QB 1 15 ILE MD . . 3.560 3.385 2.934 3.658 0.098 1 0 "[ . 1 . 2]" 1
98 1 11 LEU HB2 1 11 LEU QD . . 3.270 2.203 2.113 2.391 . 0 0 "[ . 1 . 2]" 1
99 1 11 LEU HB3 1 11 LEU QD . . 3.270 2.184 2.067 2.282 . 0 0 "[ . 1 . 2]" 1
100 1 11 LEU QD 1 12 THR HA . . 4.650 4.562 4.126 4.913 0.263 7 0 "[ . 1 . 2]" 1
101 1 12 THR HA 1 12 THR MG . . 2.850 2.544 2.513 2.572 . 0 0 "[ . 1 . 2]" 1
102 1 12 THR HA 1 15 ILE HB . . 2.980 2.282 2.115 2.499 . 0 0 "[ . 1 . 2]" 1
103 1 12 THR HA 1 15 ILE MD . . 3.390 2.352 2.177 2.609 . 0 0 "[ . 1 . 2]" 1
104 1 12 THR HA 1 15 ILE HG13 . . 3.940 3.273 3.028 3.536 . 0 0 "[ . 1 . 2]" 1
105 1 12 THR HA 1 15 ILE MG . . 4.880 3.800 3.665 3.969 . 0 0 "[ . 1 . 2]" 1
106 1 12 THR MG 1 15 ILE MD . . 4.450 3.034 2.839 3.220 . 0 0 "[ . 1 . 2]" 1
107 1 13 LYS HA 1 13 LYS QB . . 2.600 2.338 2.178 2.427 . 0 0 "[ . 1 . 2]" 1
108 1 13 LYS HA 1 13 LYS QG . . 3.990 2.721 2.305 3.477 . 0 0 "[ . 1 . 2]" 1
109 1 13 LYS HA 1 16 LEU HB2 . . 3.170 3.065 2.867 3.212 0.042 12 0 "[ . 1 . 2]" 1
110 1 13 LYS HA 1 16 LEU QD . . 3.430 3.058 2.489 3.463 0.033 12 0 "[ . 1 . 2]" 1
111 1 14 ALA HA 1 15 ILE HA . . 5.230 4.757 4.723 4.805 . 0 0 "[ . 1 . 2]" 1
112 1 14 ALA HA 1 18 VAL MG2 . . 4.510 4.453 4.165 4.524 0.014 2 0 "[ . 1 . 2]" 1
113 1 14 ALA MB 1 15 ILE HA . . 4.020 3.913 3.869 3.984 . 0 0 "[ . 1 . 2]" 1
114 1 14 ALA MB 1 18 VAL HB . . 5.500 5.523 5.005 5.569 0.069 10 0 "[ . 1 . 2]" 1
115 1 14 ALA MB 1 18 VAL MG2 . . 4.300 3.834 3.658 3.953 . 0 0 "[ . 1 . 2]" 1
116 1 15 ILE HA 1 15 ILE MD . . 3.890 3.806 3.765 3.842 . 0 0 "[ . 1 . 2]" 1
117 1 15 ILE HA 1 15 ILE HG12 . . 3.440 2.469 2.379 2.571 . 0 0 "[ . 1 . 2]" 1
118 1 15 ILE HA 1 15 ILE HG13 . . 3.200 2.799 2.688 2.863 . 0 0 "[ . 1 . 2]" 1
119 1 15 ILE HA 1 18 VAL HB . . 3.580 2.661 2.506 2.807 . 0 0 "[ . 1 . 2]" 1
120 1 15 ILE HA 1 18 VAL MG2 . . 3.630 2.952 2.586 3.565 . 0 0 "[ . 1 . 2]" 1
121 1 15 ILE HB 1 15 ILE MD . . 3.340 2.356 2.308 2.380 . 0 0 "[ . 1 . 2]" 1
122 1 15 ILE MD 1 18 VAL HB . . 5.500 5.545 5.408 5.635 0.135 17 0 "[ . 1 . 2]" 1
123 1 15 ILE HG12 1 15 ILE MG . . 3.350 2.355 2.328 2.389 . 0 0 "[ . 1 . 2]" 1
124 1 15 ILE HG13 1 18 VAL HB . . 5.500 5.321 5.056 5.444 . 0 0 "[ . 1 . 2]" 1
125 1 15 ILE MG 1 18 VAL HB . . 4.580 3.372 3.096 3.967 . 0 0 "[ . 1 . 2]" 1
126 1 15 ILE MG 1 19 ARG QD . . 3.910 3.350 2.412 4.032 0.122 17 0 "[ . 1 . 2]" 1
127 1 16 LEU HA 1 16 LEU HB2 . . 2.960 2.987 2.444 3.039 0.079 2 0 "[ . 1 . 2]" 1
128 1 16 LEU HA 1 16 LEU QD . . 2.770 2.199 1.892 2.561 . 0 0 "[ . 1 . 2]" 1
129 1 16 LEU HA 1 19 ARG QG . . 3.280 3.094 2.174 3.323 0.043 16 0 "[ . 1 . 2]" 1
130 1 16 LEU HB2 1 16 LEU QD . . 2.570 2.203 2.107 2.397 . 0 0 "[ . 1 . 2]" 1
131 1 17 ALA MB 1 18 VAL HA . . 3.880 3.978 3.941 4.065 0.185 17 0 "[ . 1 . 2]" 1
132 1 17 ALA MB 1 18 VAL HB . . 4.840 4.588 4.367 4.740 . 0 0 "[ . 1 . 2]" 1
133 1 17 ALA MB 1 18 VAL MG2 . . 4.470 3.051 2.545 3.233 . 0 0 "[ . 1 . 2]" 1
134 1 18 VAL HA 1 18 VAL MG1 . . 3.030 2.486 2.399 2.534 . 0 0 "[ . 1 . 2]" 1
135 1 18 VAL HA 1 18 VAL MG2 . . 2.880 2.311 2.287 2.342 . 0 0 "[ . 1 . 2]" 1
136 1 18 VAL HB 1 19 ARG HA . . 4.520 4.535 4.143 4.607 0.087 14 0 "[ . 1 . 2]" 1
137 1 18 VAL HB 1 19 ARG HG2 . . 5.500 4.116 3.288 5.372 . 0 0 "[ . 1 . 2]" 1
138 1 18 VAL HB 1 19 ARG HG3 . . 5.500 4.486 3.375 5.592 0.092 1 0 "[ . 1 . 2]" 1
139 1 18 VAL MG1 1 19 ARG HA . . 3.950 3.579 3.414 4.027 0.077 17 0 "[ . 1 . 2]" 1
140 1 19 ARG HA 1 19 ARG QB . . 2.630 2.375 2.173 2.401 . 0 0 "[ . 1 . 2]" 1
141 1 19 ARG HA 1 19 ARG QD . . 4.160 3.145 2.015 4.214 0.054 1 0 "[ . 1 . 2]" 1
142 1 19 ARG HA 1 19 ARG QG . . 3.070 2.656 2.278 3.328 0.258 1 0 "[ . 1 . 2]" 1
143 1 19 ARG HA 1 20 ALA MB . . 3.830 3.896 3.768 4.296 0.466 12 0 "[ . 1 . 2]" 1
stop_
save_
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