NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638946 |
5zyx   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5zyx
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 148
_Distance_constraint_stats_list.Viol_count 495
_Distance_constraint_stats_list.Viol_total 855.350
_Distance_constraint_stats_list.Viol_max 0.299
_Distance_constraint_stats_list.Viol_rms 0.0441
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.0864
_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 ARG 0.083 0.063 6 0 "[ . 1 . 2]"
1 2 TRP 5.749 0.154 14 0 "[ . 1 . 2]"
1 3 LYS 5.783 0.218 13 0 "[ . 1 . 2]"
1 4 ARG 0.909 0.081 14 0 "[ . 1 . 2]"
1 5 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ILE 14.201 0.268 14 0 "[ . 1 . 2]"
1 7 SER 13.171 0.232 13 0 "[ . 1 . 2]"
1 8 GLU 2.399 0.123 14 0 "[ . 1 . 2]"
1 9 GLN 1.084 0.249 1 0 "[ . 1 . 2]"
1 10 LEU 5.445 0.232 13 0 "[ . 1 . 2]"
1 11 ARG 1.004 0.095 7 0 "[ . 1 . 2]"
1 12 ARG 1.984 0.249 1 0 "[ . 1 . 2]"
1 13 ARG 5.839 0.299 12 0 "[ . 1 . 2]"
1 14 ASP 10.562 0.299 12 0 "[ . 1 . 2]"
1 15 ARG 6.214 0.204 17 0 "[ . 1 . 2]"
1 16 LEU 2.848 0.204 17 0 "[ . 1 . 2]"
1 17 GLN 0.050 0.024 20 0 "[ . 1 . 2]"
1 18 ARG 0.000 0.000 18 0 "[ . 1 . 2]"
1 19 GLN 0.063 0.041 13 0 "[ . 1 . 2]"
1 20 ALA 0.002 0.002 13 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 ARG H1 1 1 ARG HB2 . . 3.800 2.475 2.098 3.673 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG H1 1 1 ARG HB3 . . 3.800 3.343 2.351 3.767 . 0 0 "[ . 1 . 2]" 1
3 1 1 ARG H1 1 1 ARG QG . . 3.900 3.131 2.105 3.911 0.011 4 0 "[ . 1 . 2]" 1
4 1 1 ARG HA 1 2 TRP H . . 3.600 3.169 2.518 3.571 . 0 0 "[ . 1 . 2]" 1
5 1 1 ARG HB2 1 2 TRP H . . 3.800 3.222 2.021 3.808 0.008 6 0 "[ . 1 . 2]" 1
6 1 1 ARG HB3 1 2 TRP H . . 3.800 2.568 1.962 3.863 0.063 6 0 "[ . 1 . 2]" 1
7 1 1 ARG QG 1 2 TRP H . . 4.000 3.429 2.085 3.987 . 0 0 "[ . 1 . 2]" 1
8 1 2 TRP H 1 2 TRP HB2 . . 3.800 2.640 2.544 2.743 . 0 0 "[ . 1 . 2]" 1
9 1 2 TRP H 1 2 TRP HB3 . . 3.800 2.469 2.392 2.517 . 0 0 "[ . 1 . 2]" 1
10 1 2 TRP H 1 3 LYS H . . 3.500 2.494 2.346 2.636 . 0 0 "[ . 1 . 2]" 1
11 1 2 TRP HA 1 3 LYS H . . 3.600 3.423 3.410 3.464 . 0 0 "[ . 1 . 2]" 1
12 1 2 TRP QB 1 6 ILE H . . 5.200 5.041 4.975 5.203 0.003 7 0 "[ . 1 . 2]" 1
13 1 2 TRP HB2 1 3 LYS H . . 4.400 4.173 4.147 4.189 . 0 0 "[ . 1 . 2]" 1
14 1 2 TRP HB3 1 3 LYS H . . 4.300 3.124 2.995 3.162 . 0 0 "[ . 1 . 2]" 1
15 1 2 TRP HD1 1 6 ILE HB . . 4.000 2.857 2.712 3.142 . 0 0 "[ . 1 . 2]" 1
16 1 2 TRP HD1 1 6 ILE QG . . 4.000 4.042 3.798 4.114 0.114 9 0 "[ . 1 . 2]" 1
17 1 2 TRP HD1 1 10 LEU QD . . 5.200 5.258 5.229 5.312 0.112 13 0 "[ . 1 . 2]" 1
18 1 2 TRP HD1 1 16 LEU QD . . 4.000 4.055 4.024 4.154 0.154 14 0 "[ . 1 . 2]" 1
19 1 2 TRP HE1 1 6 ILE QG . . 4.000 2.560 2.321 2.636 . 0 0 "[ . 1 . 2]" 1
20 1 2 TRP HZ2 1 6 ILE HB . . 4.000 4.043 3.848 4.125 0.125 12 0 "[ . 1 . 2]" 1
21 1 2 TRP HZ2 1 6 ILE QG . . 4.000 4.025 4.010 4.058 0.058 19 0 "[ . 1 . 2]" 1
22 1 2 TRP HZ2 1 16 LEU QD . . 4.000 2.261 1.828 2.998 . 0 0 "[ . 1 . 2]" 1
23 1 3 LYS H 1 3 LYS QB . . 3.800 2.342 2.317 2.356 . 0 0 "[ . 1 . 2]" 1
24 1 3 LYS H 1 3 LYS QD . . 4.100 3.692 1.869 4.105 0.005 18 0 "[ . 1 . 2]" 1
25 1 3 LYS H 1 3 LYS QG . . 3.900 2.465 2.352 3.261 . 0 0 "[ . 1 . 2]" 1
26 1 3 LYS H 1 4 ARG H . . 3.500 2.673 2.650 2.705 . 0 0 "[ . 1 . 2]" 1
27 1 3 LYS HA 1 4 ARG H . . 3.600 3.515 3.497 3.519 . 0 0 "[ . 1 . 2]" 1
28 1 3 LYS QB 1 4 ARG H . . 3.800 3.461 3.450 3.508 . 0 0 "[ . 1 . 2]" 1
29 1 3 LYS QB 1 7 SER H . . 4.300 4.506 4.497 4.518 0.218 13 0 "[ . 1 . 2]" 1
30 1 3 LYS QD 1 4 ARG H . . 4.200 3.935 1.907 4.217 0.017 17 0 "[ . 1 . 2]" 1
31 1 3 LYS QG 1 4 ARG H . . 4.000 2.200 2.163 2.447 . 0 0 "[ . 1 . 2]" 1
32 1 3 LYS QG 1 7 SER H . . 4.700 4.781 4.774 4.786 0.086 17 0 "[ . 1 . 2]" 1
33 1 4 ARG H 1 4 ARG QB . . 3.800 2.227 2.224 2.230 . 0 0 "[ . 1 . 2]" 1
34 1 4 ARG H 1 4 ARG QG . . 3.900 3.915 3.914 3.916 0.016 17 0 "[ . 1 . 2]" 1
35 1 4 ARG H 1 5 HIS H . . 3.500 2.432 2.402 2.447 . 0 0 "[ . 1 . 2]" 1
36 1 4 ARG HA 1 5 HIS H . . 3.600 3.475 3.467 3.487 . 0 0 "[ . 1 . 2]" 1
37 1 4 ARG HA 1 8 GLU H . . 4.300 4.328 4.304 4.381 0.081 14 0 "[ . 1 . 2]" 1
38 1 4 ARG QB 1 5 HIS H . . 3.600 2.899 2.858 2.927 . 0 0 "[ . 1 . 2]" 1
39 1 4 ARG QG 1 5 HIS H . . 4.000 3.692 3.660 3.716 . 0 0 "[ . 1 . 2]" 1
40 1 4 ARG QG 1 8 GLU H . . 5.000 4.832 4.795 4.882 . 0 0 "[ . 1 . 2]" 1
41 1 5 HIS H 1 5 HIS HB2 . . 3.800 2.184 2.153 2.274 . 0 0 "[ . 1 . 2]" 1
42 1 5 HIS H 1 5 HIS HB3 . . 3.800 3.340 2.993 3.506 . 0 0 "[ . 1 . 2]" 1
43 1 5 HIS H 1 6 ILE H . . 3.500 2.307 2.298 2.326 . 0 0 "[ . 1 . 2]" 1
44 1 5 HIS HA 1 6 ILE H . . 3.600 3.421 3.406 3.447 . 0 0 "[ . 1 . 2]" 1
45 1 5 HIS HA 1 8 GLU H . . 4.500 4.291 4.218 4.432 . 0 0 "[ . 1 . 2]" 1
46 1 5 HIS HB2 1 6 ILE H . . 3.800 3.419 3.230 3.698 . 0 0 "[ . 1 . 2]" 1
47 1 5 HIS HB3 1 6 ILE H . . 3.800 3.561 3.168 3.772 . 0 0 "[ . 1 . 2]" 1
48 1 6 ILE H 1 6 ILE HB . . 3.800 2.825 2.783 2.897 . 0 0 "[ . 1 . 2]" 1
49 1 6 ILE H 1 6 ILE MD . . 4.200 4.395 4.153 4.468 0.268 14 0 "[ . 1 . 2]" 1
50 1 6 ILE H 1 6 ILE QG . . 3.900 4.062 4.037 4.138 0.238 19 0 "[ . 1 . 2]" 1
51 1 6 ILE H 1 6 ILE MG . . 4.000 1.934 1.893 1.972 . 0 0 "[ . 1 . 2]" 1
52 1 6 ILE H 1 7 SER H . . 3.500 2.141 2.068 2.198 . 0 0 "[ . 1 . 2]" 1
53 1 6 ILE HA 1 7 SER H . . 3.600 3.514 3.500 3.520 . 0 0 "[ . 1 . 2]" 1
54 1 6 ILE HB 1 7 SER H . . 3.800 3.924 3.902 3.979 0.179 19 0 "[ . 1 . 2]" 1
55 1 6 ILE MD 1 7 SER H . . 4.200 4.252 4.202 4.383 0.183 7 0 "[ . 1 . 2]" 1
56 1 6 ILE MD 1 10 LEU H . . 4.500 3.738 1.910 4.273 . 0 0 "[ . 1 . 2]" 1
57 1 6 ILE QG 1 7 SER H . . 4.000 3.896 3.846 3.960 . 0 0 "[ . 1 . 2]" 1
58 1 6 ILE MG 1 7 SER H . . 4.200 1.981 1.948 2.030 . 0 0 "[ . 1 . 2]" 1
59 1 7 SER H 1 7 SER QB . . 3.800 2.254 2.223 2.275 . 0 0 "[ . 1 . 2]" 1
60 1 7 SER H 1 8 GLU H . . 3.500 2.839 2.812 2.888 . 0 0 "[ . 1 . 2]" 1
61 1 7 SER HA 1 8 GLU H . . 3.600 3.540 3.530 3.550 . 0 0 "[ . 1 . 2]" 1
62 1 7 SER HA 1 10 LEU H . . 4.000 4.192 4.163 4.232 0.232 13 0 "[ . 1 . 2]" 1
63 1 7 SER HA 1 11 ARG H . . 4.500 4.447 4.337 4.528 0.028 14 0 "[ . 1 . 2]" 1
64 1 7 SER QB 1 8 GLU H . . 3.800 2.630 2.579 2.690 . 0 0 "[ . 1 . 2]" 1
65 1 8 GLU H 1 8 GLU QB . . 3.800 2.242 2.220 2.272 . 0 0 "[ . 1 . 2]" 1
66 1 8 GLU H 1 8 GLU QG . . 4.000 3.945 3.891 4.012 0.012 5 0 "[ . 1 . 2]" 1
67 1 8 GLU H 1 9 GLN H . . 3.500 2.397 2.378 2.427 . 0 0 "[ . 1 . 2]" 1
68 1 8 GLU HA 1 9 GLN H . . 3.600 3.495 3.475 3.511 . 0 0 "[ . 1 . 2]" 1
69 1 8 GLU HA 1 11 ARG H . . 4.000 3.749 3.704 3.853 . 0 0 "[ . 1 . 2]" 1
70 1 8 GLU QB 1 9 GLN H . . 3.800 2.808 2.718 2.900 . 0 0 "[ . 1 . 2]" 1
71 1 8 GLU QG 1 9 GLN H . . 4.000 3.734 3.560 3.931 . 0 0 "[ . 1 . 2]" 1
72 1 8 GLU QG 1 11 ARG H . . 4.800 4.827 4.798 4.891 0.091 1 0 "[ . 1 . 2]" 1
73 1 8 GLU QG 1 12 ARG H . . 4.300 4.360 4.280 4.423 0.123 14 0 "[ . 1 . 2]" 1
74 1 9 GLN H 1 9 GLN HB2 . . 3.800 2.406 2.118 2.761 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLN H 1 9 GLN HB3 . . 3.800 2.756 2.352 3.543 . 0 0 "[ . 1 . 2]" 1
76 1 9 GLN H 1 9 GLN QG . . 4.100 3.901 2.786 4.010 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLN H 1 10 LEU H . . 3.500 2.732 2.694 2.786 . 0 0 "[ . 1 . 2]" 1
78 1 9 GLN HA 1 10 LEU H . . 3.600 3.570 3.569 3.571 . 0 0 "[ . 1 . 2]" 1
79 1 9 GLN HA 1 12 ARG H . . 4.500 3.454 3.134 3.695 . 0 0 "[ . 1 . 2]" 1
80 1 9 GLN HB2 1 10 LEU H . . 3.800 3.403 2.361 3.746 . 0 0 "[ . 1 . 2]" 1
81 1 9 GLN HB3 1 10 LEU H . . 3.800 2.259 2.150 2.997 . 0 0 "[ . 1 . 2]" 1
82 1 9 GLN QG 1 10 LEU H . . 3.900 3.588 2.934 4.093 0.193 1 0 "[ . 1 . 2]" 1
83 1 9 GLN QG 1 12 ARG H . . 4.800 4.804 4.669 5.049 0.249 1 0 "[ . 1 . 2]" 1
84 1 10 LEU H 1 10 LEU QB . . 3.800 2.369 2.320 2.442 . 0 0 "[ . 1 . 2]" 1
85 1 10 LEU H 1 10 LEU QD . . 4.200 2.977 2.893 3.047 . 0 0 "[ . 1 . 2]" 1
86 1 10 LEU H 1 10 LEU HG . . 4.000 2.474 2.322 2.580 . 0 0 "[ . 1 . 2]" 1
87 1 10 LEU H 1 11 ARG H . . 3.500 2.722 2.680 2.773 . 0 0 "[ . 1 . 2]" 1
88 1 10 LEU HA 1 11 ARG H . . 3.600 3.438 3.411 3.481 . 0 0 "[ . 1 . 2]" 1
89 1 10 LEU QB 1 11 ARG H . . 3.800 3.634 3.543 3.680 . 0 0 "[ . 1 . 2]" 1
90 1 10 LEU HG 1 11 ARG H . . 4.000 2.465 2.323 2.545 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG H 1 11 ARG QB . . 3.800 2.227 2.182 2.274 . 0 0 "[ . 1 . 2]" 1
92 1 11 ARG H 1 11 ARG QG . . 3.900 3.849 2.629 3.939 0.039 2 0 "[ . 1 . 2]" 1
93 1 11 ARG H 1 12 ARG H . . 3.500 2.555 2.314 2.885 . 0 0 "[ . 1 . 2]" 1
94 1 11 ARG HA 1 12 ARG H . . 3.600 3.542 3.508 3.570 . 0 0 "[ . 1 . 2]" 1
95 1 11 ARG QB 1 12 ARG H . . 3.800 2.545 2.200 2.768 . 0 0 "[ . 1 . 2]" 1
96 1 11 ARG QG 1 12 ARG H . . 4.000 3.527 3.082 4.095 0.095 7 0 "[ . 1 . 2]" 1
97 1 12 ARG H 1 12 ARG HB2 . . 3.800 2.425 2.261 2.582 . 0 0 "[ . 1 . 2]" 1
98 1 12 ARG H 1 12 ARG HB3 . . 3.800 3.508 2.749 3.727 . 0 0 "[ . 1 . 2]" 1
99 1 12 ARG H 1 12 ARG QG . . 4.000 2.881 2.320 3.951 . 0 0 "[ . 1 . 2]" 1
100 1 12 ARG H 1 13 ARG H . . 3.500 2.774 2.438 3.504 0.004 19 0 "[ . 1 . 2]" 1
101 1 12 ARG HA 1 13 ARG H . . 3.600 3.533 3.422 3.570 . 0 0 "[ . 1 . 2]" 1
102 1 12 ARG QB 1 13 ARG H . . 3.800 2.092 1.781 2.479 . 0 0 "[ . 1 . 2]" 1
103 1 12 ARG QG 1 13 ARG H . . 4.000 3.860 3.708 4.007 0.007 12 0 "[ . 1 . 2]" 1
104 1 13 ARG H 1 13 ARG QB . . 3.800 2.577 2.279 3.070 . 0 0 "[ . 1 . 2]" 1
105 1 13 ARG H 1 13 ARG QG . . 4.100 3.257 1.964 4.046 . 0 0 "[ . 1 . 2]" 1
106 1 13 ARG H 1 14 ASP H . . 3.500 3.319 1.807 3.799 0.299 12 0 "[ . 1 . 2]" 1
107 1 13 ARG HA 1 14 ASP H . . 3.600 2.609 2.289 3.442 . 0 0 "[ . 1 . 2]" 1
108 1 13 ARG QB 1 14 ASP H . . 3.800 3.737 1.714 3.998 0.198 8 0 "[ . 1 . 2]" 1
109 1 13 ARG QG 1 14 ASP H . . 4.000 3.708 2.290 4.287 0.287 15 0 "[ . 1 . 2]" 1
110 1 14 ASP H 1 14 ASP QB . . 3.800 2.573 2.183 3.144 . 0 0 "[ . 1 . 2]" 1
111 1 14 ASP H 1 15 ARG H . . 3.500 3.505 2.609 3.643 0.143 15 0 "[ . 1 . 2]" 1
112 1 14 ASP HA 1 15 ARG H . . 3.600 2.632 2.368 3.396 . 0 0 "[ . 1 . 2]" 1
113 1 14 ASP QB 1 15 ARG H . . 3.800 3.941 3.708 3.987 0.187 8 0 "[ . 1 . 2]" 1
114 1 15 ARG H 1 15 ARG HB2 . . 3.800 2.981 2.367 3.636 . 0 0 "[ . 1 . 2]" 1
115 1 15 ARG H 1 15 ARG HB3 . . 3.800 2.848 2.387 3.673 . 0 0 "[ . 1 . 2]" 1
116 1 15 ARG H 1 15 ARG QG . . 4.000 2.890 2.018 3.994 . 0 0 "[ . 1 . 2]" 1
117 1 15 ARG H 1 16 LEU H . . 3.500 2.710 2.204 3.598 0.098 18 0 "[ . 1 . 2]" 1
118 1 15 ARG HA 1 16 LEU H . . 3.600 3.282 2.565 3.570 . 0 0 "[ . 1 . 2]" 1
119 1 15 ARG QB 1 16 LEU H . . 3.800 3.164 1.890 4.004 0.204 17 0 "[ . 1 . 2]" 1
120 1 15 ARG QG 1 16 LEU H . . 4.000 3.554 2.223 4.078 0.078 19 0 "[ . 1 . 2]" 1
121 1 16 LEU H 1 16 LEU QB . . 3.800 2.326 2.069 2.594 . 0 0 "[ . 1 . 2]" 1
122 1 16 LEU H 1 16 LEU QD . . 4.200 2.955 1.872 3.753 . 0 0 "[ . 1 . 2]" 1
123 1 16 LEU H 1 16 LEU HG . . 4.100 3.061 2.028 4.169 0.069 15 0 "[ . 1 . 2]" 1
124 1 16 LEU H 1 17 GLN H . . 3.500 2.563 2.300 2.953 . 0 0 "[ . 1 . 2]" 1
125 1 16 LEU HA 1 17 GLN H . . 3.600 3.476 3.391 3.568 . 0 0 "[ . 1 . 2]" 1
126 1 16 LEU HA 1 20 ALA H . . 4.200 3.923 3.358 4.202 0.002 13 0 "[ . 1 . 2]" 1
127 1 16 LEU QB 1 17 GLN H . . 3.800 3.232 2.204 3.691 . 0 0 "[ . 1 . 2]" 1
128 1 16 LEU QB 1 19 GLN H . . 4.600 4.466 4.258 4.641 0.041 13 0 "[ . 1 . 2]" 1
129 1 16 LEU QD 1 17 GLN H . . 4.200 3.194 1.929 4.009 . 0 0 "[ . 1 . 2]" 1
130 1 16 LEU QD 1 19 GLN H . . 4.700 4.361 3.570 4.702 0.002 6 0 "[ . 1 . 2]" 1
131 1 16 LEU QD 1 20 ALA H . . 4.500 3.622 2.351 4.457 . 0 0 "[ . 1 . 2]" 1
132 1 16 LEU HG 1 17 GLN H . . 4.000 2.935 2.174 4.024 0.024 20 0 "[ . 1 . 2]" 1
133 1 17 GLN H 1 17 GLN QB . . 3.800 2.202 2.059 2.578 . 0 0 "[ . 1 . 2]" 1
134 1 17 GLN H 1 17 GLN QG . . 4.000 3.438 1.965 3.980 . 0 0 "[ . 1 . 2]" 1
135 1 17 GLN H 1 18 ARG H . . 3.500 2.780 2.716 2.919 . 0 0 "[ . 1 . 2]" 1
136 1 17 GLN HA 1 18 ARG H . . 3.600 3.509 3.482 3.563 . 0 0 "[ . 1 . 2]" 1
137 1 17 GLN QB 1 18 ARG H . . 3.800 2.848 2.344 3.443 . 0 0 "[ . 1 . 2]" 1
138 1 18 ARG H 1 18 ARG QB . . 3.800 2.369 2.233 2.586 . 0 0 "[ . 1 . 2]" 1
139 1 18 ARG H 1 18 ARG QG . . 4.100 3.261 2.005 4.047 . 0 0 "[ . 1 . 2]" 1
140 1 18 ARG H 1 19 GLN H . . 3.500 2.416 2.305 2.721 . 0 0 "[ . 1 . 2]" 1
141 1 18 ARG HA 1 19 GLN H . . 3.600 3.488 3.448 3.540 . 0 0 "[ . 1 . 2]" 1
142 1 18 ARG QB 1 19 GLN H . . 3.800 2.835 2.516 3.617 . 0 0 "[ . 1 . 2]" 1
143 1 18 ARG QG 1 19 GLN H . . 4.000 3.753 2.188 4.000 0.000 18 0 "[ . 1 . 2]" 1
144 1 19 GLN H 1 19 GLN QB . . 3.800 2.173 2.054 2.312 . 0 0 "[ . 1 . 2]" 1
145 1 19 GLN H 1 19 GLN QG . . 3.900 3.362 2.467 3.911 0.011 5 0 "[ . 1 . 2]" 1
146 1 19 GLN H 1 20 ALA H . . 3.500 2.704 2.440 3.015 . 0 0 "[ . 1 . 2]" 1
147 1 19 GLN HA 1 20 ALA H . . 3.600 3.555 3.488 3.570 . 0 0 "[ . 1 . 2]" 1
148 1 19 GLN QB 1 20 ALA H . . 3.800 2.395 2.030 2.830 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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