NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383977 |
1k8b   |
5294 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k8b
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 184
_Distance_constraint_stats_list.Viol_count 310
_Distance_constraint_stats_list.Viol_total 424.809
_Distance_constraint_stats_list.Viol_max 0.443
_Distance_constraint_stats_list.Viol_rms 0.0674
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0231
_Distance_constraint_stats_list.Viol_average_violations_only 0.1370
_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 ILE 0.173 0.040 9 0 "[ . 1]"
1 3 LEU 1.858 0.187 5 0 "[ . 1]"
1 4 ILE 0.480 0.090 9 0 "[ . 1]"
1 5 GLU 0.000 0.000 . 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 ASN 0.001 0.001 7 0 "[ . 1]"
1 8 ARG 0.000 0.000 . 0 "[ . 1]"
1 9 THR 4.874 0.187 5 0 "[ . 1]"
1 10 ILE 0.793 0.112 8 0 "[ . 1]"
1 11 ILE 2.216 0.161 8 0 "[ . 1]"
1 12 ARG 1.201 0.082 7 0 "[ . 1]"
1 13 ASN 1.670 0.208 2 0 "[ . 1]"
1 14 PHE 3.898 0.369 2 0 "[ . 1]"
1 15 ARG 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 0.000 0.000 . 0 "[ . 1]"
1 18 ALA 0.000 0.000 . 0 "[ . 1]"
1 19 LYS 0.000 0.000 . 0 "[ . 1]"
1 20 ALA 0.000 0.000 . 0 "[ . 1]"
1 21 VAL 3.029 0.348 5 0 "[ . 1]"
1 22 ASN 0.000 0.000 . 0 "[ . 1]"
1 24 ASP 2.684 0.290 2 0 "[ . 1]"
1 25 GLU 2.731 0.196 2 0 "[ . 1]"
1 26 GLU 7.098 0.348 5 0 "[ . 1]"
1 28 PHE 5.373 0.251 8 0 "[ . 1]"
1 29 ALA 5.970 0.443 3 0 "[ . 1]"
1 30 LYS 0.000 0.000 . 0 "[ . 1]"
1 31 TYR 6.624 0.409 8 0 "[ . 1]"
1 32 LEU 0.000 0.000 . 0 "[ . 1]"
1 33 LEU 1.174 0.143 8 0 "[ . 1]"
1 34 LYS 3.493 0.409 8 0 "[ . 1]"
1 35 GLU 1.175 0.143 8 0 "[ . 1]"
1 36 THR 0.001 0.001 9 0 "[ . 1]"
1 37 GLY 0.075 0.025 8 0 "[ . 1]"
1 38 SER 0.062 0.025 8 0 "[ . 1]"
1 39 ALA 0.037 0.024 10 0 "[ . 1]"
1 40 GLY 0.677 0.092 4 0 "[ . 1]"
1 41 ASN 0.263 0.067 1 0 "[ . 1]"
1 42 LEU 0.749 0.185 4 0 "[ . 1]"
1 43 GLU 0.811 0.134 3 0 "[ . 1]"
1 44 GLY 0.000 0.000 . 0 "[ . 1]"
1 45 GLY 3.802 0.338 2 0 "[ . 1]"
1 46 ARG 7.264 0.338 2 0 "[ . 1]"
1 47 LEU 10.916 0.443 3 0 "[ . 1]"
1 48 ILE 0.263 0.067 1 0 "[ . 1]"
1 49 LEU 1.355 0.167 7 0 "[ . 1]"
1 50 GLN 0.702 0.092 4 0 "[ . 1]"
1 51 ARG 1.359 0.171 3 0 "[ . 1]"
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 ILE H 1 2 ILE HA 2.000 . 3.000 2.952 2.948 2.957 . 0 0 "[ . 1]" 1
2 1 2 ILE H 1 2 ILE HB 2.000 . 4.000 3.054 2.609 3.763 . 0 0 "[ . 1]" 1
3 1 2 ILE HA 1 11 ILE HA 2.000 . 3.000 2.592 2.492 2.704 . 0 0 "[ . 1]" 1
4 1 2 ILE HA 1 12 ARG H 2.000 . 4.000 4.013 3.971 4.040 0.040 9 0 "[ . 1]" 1
5 1 2 ILE HA 1 3 LEU H 2.000 . 3.000 2.196 2.179 2.207 . 0 0 "[ . 1]" 1
6 1 3 LEU H 1 3 LEU QB 2.000 . 4.000 2.489 2.439 2.803 . 0 0 "[ . 1]" 1
7 1 2 ILE MG 1 3 LEU H 2.000 . 4.000 3.379 2.504 3.994 . 0 0 "[ . 1]" 1
8 1 3 LEU H 1 10 ILE H 2.000 . 4.000 3.179 3.124 3.277 . 0 0 "[ . 1]" 1
9 1 4 ILE HA 1 9 THR HA 2.000 . 3.000 2.349 2.197 2.448 . 0 0 "[ . 1]" 1
10 1 3 LEU QB 1 4 ILE HA 2.000 . 4.000 4.048 4.026 4.090 0.090 9 0 "[ . 1]" 1
11 1 4 ILE HA 1 5 GLU H 2.000 . 4.000 2.114 2.104 2.124 . 0 0 "[ . 1]" 1
12 1 5 GLU H 1 5 GLU QB 2.000 . 4.000 2.529 2.442 3.088 . 0 0 "[ . 1]" 1
13 1 5 GLU H 1 5 GLU QG 2.000 . 4.000 3.446 2.118 3.897 . 0 0 "[ . 1]" 1
14 1 5 GLU H 1 8 ARG H 2.000 . 4.000 3.691 3.551 3.802 . 0 0 "[ . 1]" 1
15 1 4 ILE H 1 5 GLU H 2.000 . 5.000 4.366 4.346 4.403 . 0 0 "[ . 1]" 1
16 1 6 GLY H 1 6 GLY HA3 2.000 . 3.000 2.780 2.764 2.800 . 0 0 "[ . 1]" 1
17 1 5 GLU HA 1 6 GLY H 2.000 . 4.000 2.270 2.261 2.278 . 0 0 "[ . 1]" 1
18 1 6 GLY HA3 1 7 ASN H 2.000 . 4.000 2.293 2.271 2.314 . 0 0 "[ . 1]" 1
19 1 7 ASN H 1 7 ASN QD 2.000 . 4.000 2.975 2.197 3.443 . 0 0 "[ . 1]" 1
20 1 7 ASN H 1 7 ASN HD22 2.000 . 4.000 3.799 3.191 4.001 0.001 7 0 "[ . 1]" 1
21 1 8 ARG H 1 8 ARG QB 2.000 . 4.000 2.849 2.673 2.977 . 0 0 "[ . 1]" 1
22 1 7 ASN HA 1 8 ARG H 2.000 . 4.000 3.323 3.243 3.347 . 0 0 "[ . 1]" 1
23 1 6 GLY HA3 1 8 ARG H 2.000 . 4.000 3.827 3.791 3.854 . 0 0 "[ . 1]" 1
24 1 7 ASN H 1 8 ARG H 2.000 . 4.000 1.779 1.734 1.859 . 0 0 "[ . 1]" 1
25 1 8 ARG HA 1 50 GLN HA 2.000 . 3.000 2.686 2.527 2.877 . 0 0 "[ . 1]" 1
26 1 8 ARG HA 1 9 THR H 2.000 . 4.000 2.236 2.228 2.242 . 0 0 "[ . 1]" 1
27 1 9 THR H 1 9 THR MG 2.000 . 4.000 3.820 3.798 3.862 . 0 0 "[ . 1]" 1
28 1 9 THR H 1 9 THR HB 2.000 . 3.000 2.546 2.501 2.632 . 0 0 "[ . 1]" 1
29 1 9 THR H 1 9 THR HG1 2.000 . 4.000 3.117 2.797 3.511 . 0 0 "[ . 1]" 1
30 1 9 THR H 1 49 LEU H 2.000 . 4.000 4.129 4.101 4.167 0.167 7 0 "[ . 1]" 1
31 1 9 THR H 1 50 GLN HA 2.000 . 4.000 2.604 2.503 2.805 . 0 0 "[ . 1]" 1
32 1 9 THR H 1 51 ARG H 2.000 . 4.000 3.934 3.823 4.014 0.014 8 0 "[ . 1]" 1
33 1 9 THR HB 1 9 THR MG 2.000 . 4.000 2.079 2.071 2.087 . 0 0 "[ . 1]" 1
34 1 9 THR HB 1 51 ARG H 2.000 . 4.000 4.133 4.112 4.171 0.171 3 0 "[ . 1]" 1
35 1 3 LEU H 1 9 THR HB 2.000 . 5.000 5.138 5.091 5.187 0.187 5 0 "[ . 1]" 1
36 1 10 ILE H 1 10 ILE HA 2.000 . 3.000 2.960 2.954 2.965 . 0 0 "[ . 1]" 1
37 1 9 THR HA 1 10 ILE H 2.000 . 3.000 2.190 2.176 2.203 . 0 0 "[ . 1]" 1
38 1 10 ILE H 1 10 ILE HB 2.000 . 4.000 3.079 2.574 3.700 . 0 0 "[ . 1]" 1
39 1 10 ILE H 1 10 ILE QG 2.000 . 4.000 2.611 1.932 4.010 0.010 8 0 "[ . 1]" 1
40 1 10 ILE H 1 10 ILE MG 2.000 . 4.000 3.271 1.945 3.867 . 0 0 "[ . 1]" 1
41 1 9 THR HB 1 10 ILE H 2.000 . 4.000 4.078 4.022 4.112 0.112 8 0 "[ . 1]" 1
42 1 9 THR HG1 1 10 ILE H 2.000 . 4.000 2.330 2.253 2.373 . 0 0 "[ . 1]" 1
43 1 9 THR H 1 10 ILE H 2.000 . 6.000 4.377 4.364 4.406 . 0 0 "[ . 1]" 1
44 1 10 ILE HA 1 48 ILE HA 2.000 . 3.000 2.443 2.325 2.694 . 0 0 "[ . 1]" 1
45 1 10 ILE HA 1 49 LEU H 2.000 . 4.000 3.379 3.252 3.617 . 0 0 "[ . 1]" 1
46 1 10 ILE H 1 11 ILE H 2.000 . 5.000 4.477 4.456 4.502 . 0 0 "[ . 1]" 1
47 1 10 ILE HA 1 11 ILE H 2.000 . 5.000 2.247 2.229 2.264 . 0 0 "[ . 1]" 1
48 1 11 ILE H 1 47 LEU H 2.000 . 4.000 4.119 4.056 4.161 0.161 8 0 "[ . 1]" 1
49 1 11 ILE H 1 49 LEU H 2.000 . 5.000 3.984 3.902 4.076 . 0 0 "[ . 1]" 1
50 1 11 ILE HB 1 47 LEU MD2 2.000 . 5.000 4.004 3.013 4.622 . 0 0 "[ . 1]" 1
51 1 12 ARG H 1 12 ARG QB 2.000 . 4.000 2.300 2.132 2.597 . 0 0 "[ . 1]" 1
52 1 11 ILE HA 1 12 ARG H 2.000 . 3.000 2.073 2.030 2.114 . 0 0 "[ . 1]" 1
53 1 11 ILE QG 1 12 ARG H 2.000 . 4.000 3.473 2.424 4.080 0.080 7 0 "[ . 1]" 1
54 1 11 ILE MG 1 12 ARG H 2.000 . 4.000 3.058 2.231 4.059 0.059 3 0 "[ . 1]" 1
55 1 11 ILE HB 1 12 ARG H 2.000 . 4.000 4.057 4.033 4.082 0.082 7 0 "[ . 1]" 1
56 1 12 ARG H 1 13 ASN H 2.000 . 4.000 3.555 3.334 3.783 . 0 0 "[ . 1]" 1
57 1 13 ASN H 1 13 ASN HA 2.000 . 3.000 2.890 2.877 2.916 . 0 0 "[ . 1]" 1
58 1 13 ASN H 1 13 ASN HB3 2.000 . 3.000 2.785 2.529 3.081 0.081 2 0 "[ . 1]" 1
59 1 13 ASN H 1 14 PHE H 2.000 . 5.000 2.801 2.707 2.913 . 0 0 "[ . 1]" 1
60 1 13 ASN HA 1 13 ASN HB2 2.000 . 3.000 2.609 2.461 2.766 . 0 0 "[ . 1]" 1
61 1 13 ASN HA 1 13 ASN HB3 2.000 . 3.000 2.982 2.885 3.008 0.008 6 0 "[ . 1]" 1
62 1 13 ASN HA 1 46 ARG HA 2.000 . 5.000 5.151 5.106 5.208 0.208 2 0 "[ . 1]" 1
63 1 13 ASN HA 1 14 PHE H 2.000 . 3.000 2.952 2.844 3.036 0.036 8 0 "[ . 1]" 1
64 1 13 ASN HA 1 15 ARG H 2.000 . 6.000 3.764 3.679 3.839 . 0 0 "[ . 1]" 1
65 1 13 ASN HA 1 13 ASN QD 2.000 . 4.000 3.123 2.187 3.765 . 0 0 "[ . 1]" 1
66 1 14 PHE H 1 14 PHE HA 2.000 . 3.000 2.673 2.660 2.689 . 0 0 "[ . 1]" 1
67 1 14 PHE H 1 46 ARG HA 2.000 . 4.000 3.128 3.005 3.201 . 0 0 "[ . 1]" 1
68 1 14 PHE H 1 47 LEU H 2.000 . 4.000 4.249 4.188 4.369 0.369 2 0 "[ . 1]" 1
69 1 14 PHE H 1 15 ARG H 2.000 . 4.000 3.220 3.178 3.281 . 0 0 "[ . 1]" 1
70 1 14 PHE HD1 1 25 GLU HB3 2.000 . 6.000 5.940 5.801 6.014 0.014 4 0 "[ . 1]" 1
71 1 14 PHE HD1 1 25 GLU HB2 2.000 . 6.000 5.767 5.509 6.013 0.013 2 0 "[ . 1]" 1
72 1 14 PHE HE1 1 25 GLU HB3 2.000 . 6.000 5.220 5.097 5.318 . 0 0 "[ . 1]" 1
73 1 14 PHE HE1 1 25 GLU HB2 2.000 . 6.000 5.553 5.355 5.758 . 0 0 "[ . 1]" 1
74 1 14 PHE QE 1 25 GLU HA 2.000 . 7.000 7.131 7.102 7.168 0.168 8 0 "[ . 1]" 1
75 1 15 ARG H 1 15 ARG HA 2.000 . 3.000 2.756 2.733 2.797 . 0 0 "[ . 1]" 1
76 1 14 PHE QD 1 15 ARG H 2.000 . 7.000 4.271 4.233 4.306 . 0 0 "[ . 1]" 1
77 1 15 ARG H 1 17 LEU H 2.000 . 5.000 4.115 4.041 4.173 . 0 0 "[ . 1]" 1
78 1 17 LEU H 1 17 LEU QB 2.000 . 4.000 2.131 2.021 2.235 . 0 0 "[ . 1]" 1
79 1 17 LEU H 1 17 LEU QD 2.000 . 6.000 3.284 2.609 3.709 . 0 0 "[ . 1]" 1
80 1 14 PHE HD1 1 17 LEU H 2.000 . 6.000 4.319 3.954 4.829 . 0 0 "[ . 1]" 1
81 1 15 ARG HA 1 17 LEU H 2.000 . 5.000 4.631 4.534 4.754 . 0 0 "[ . 1]" 1
82 1 17 LEU H 1 18 ALA H 2.000 . 4.000 2.961 2.865 3.021 . 0 0 "[ . 1]" 1
83 1 18 ALA H 1 18 ALA MB 2.000 . 4.000 2.214 2.137 2.240 . 0 0 "[ . 1]" 1
84 1 14 PHE HA 1 18 ALA H 2.000 . 5.000 3.535 3.341 3.713 . 0 0 "[ . 1]" 1
85 1 14 PHE QE 1 18 ALA H 2.000 . 7.000 3.767 3.543 4.159 . 0 0 "[ . 1]" 1
86 1 20 ALA HA 1 21 VAL H 2.000 . 4.000 3.604 3.589 3.618 . 0 0 "[ . 1]" 1
87 1 20 ALA MB 1 21 VAL H 2.000 . 4.000 2.468 2.397 2.539 . 0 0 "[ . 1]" 1
88 1 21 VAL H 1 21 VAL HB 2.000 . 4.000 3.393 3.179 3.498 . 0 0 "[ . 1]" 1
89 1 20 ALA H 1 21 VAL H 2.000 . 4.000 2.973 2.947 2.995 . 0 0 "[ . 1]" 1
90 1 21 VAL H 1 22 ASN H 2.000 . 3.000 2.951 2.933 2.963 . 0 0 "[ . 1]" 1
91 1 18 ALA HA 1 21 VAL H 2.000 . 4.000 3.260 3.050 3.525 . 0 0 "[ . 1]" 1
92 1 21 VAL H 1 21 VAL QG 2.000 . 6.000 1.686 1.610 1.766 . 0 0 "[ . 1]" 1
93 1 19 LYS HA 1 22 ASN H 2.000 . 5.000 3.797 3.660 3.833 . 0 0 "[ . 1]" 1
94 1 22 ASN H 1 22 ASN HA 2.000 . 3.000 2.769 2.753 2.776 . 0 0 "[ . 1]" 1
95 1 21 VAL MG2 1 22 ASN H 2.000 . 6.000 2.212 2.055 2.639 . 0 0 "[ . 1]" 1
96 1 25 GLU H 1 25 GLU HA 2.000 . 3.000 2.816 2.775 2.839 . 0 0 "[ . 1]" 1
97 1 25 GLU H 1 26 GLU HA 2.000 . 5.000 5.139 5.102 5.196 0.196 2 0 "[ . 1]" 1
98 1 25 GLU H 1 26 GLU H 2.000 . 4.000 2.496 2.449 2.569 . 0 0 "[ . 1]" 1
99 1 25 GLU H 1 25 GLU QB 2.000 . 4.000 2.637 2.535 2.704 . 0 0 "[ . 1]" 1
100 1 25 GLU H 1 25 GLU QG 2.000 . 4.000 2.165 1.996 3.176 . 0 0 "[ . 1]" 1
101 1 24 ASP HA 1 25 GLU H 2.000 . 3.000 2.260 2.210 2.283 . 0 0 "[ . 1]" 1
102 1 24 ASP QB 1 25 GLU H 2.000 . 4.000 3.822 3.800 3.901 . 0 0 "[ . 1]" 1
103 1 26 GLU H 1 26 GLU HA 2.000 . 3.000 2.768 2.750 2.778 . 0 0 "[ . 1]" 1
104 1 25 GLU HA 1 26 GLU H 2.000 . 4.000 3.457 3.444 3.467 . 0 0 "[ . 1]" 1
105 1 26 GLU H 1 26 GLU QB 2.000 . 4.000 2.407 2.075 2.608 . 0 0 "[ . 1]" 1
106 1 21 VAL QG 1 26 GLU H 2.000 . 5.000 4.577 4.492 4.638 . 0 0 "[ . 1]" 1
107 1 21 VAL HB 1 26 GLU H 2.000 . 4.000 4.303 4.243 4.348 0.348 5 0 "[ . 1]" 1
108 1 24 ASP HA 1 26 GLU H 2.000 . 3.000 3.261 3.236 3.290 0.290 2 0 "[ . 1]" 1
109 1 24 ASP QB 1 26 GLU H 2.000 . 4.000 3.890 3.723 4.076 0.076 8 0 "[ . 1]" 1
110 1 28 PHE H 1 28 PHE QD 2.000 . 7.000 4.204 4.193 4.216 . 0 0 "[ . 1]" 1
111 1 28 PHE H 1 28 PHE QE 2.000 . 7.000 6.107 6.092 6.128 . 0 0 "[ . 1]" 1
112 1 28 PHE HZ 1 29 ALA HA 2.000 . 4.000 4.224 4.192 4.251 0.251 8 0 "[ . 1]" 1
113 1 28 PHE HZ 1 31 TYR HA 2.000 . 6.000 6.200 6.166 6.234 0.234 4 0 "[ . 1]" 1
114 1 28 PHE HZ 1 31 TYR HB3 2.000 . 4.000 4.039 4.006 4.064 0.064 8 0 "[ . 1]" 1
115 1 28 PHE HZ 1 31 TYR HB2 2.000 . 4.000 4.074 4.024 4.123 0.123 7 0 "[ . 1]" 1
116 1 28 PHE HZ 1 32 LEU HA 2.000 . 4.000 3.614 3.397 3.879 . 0 0 "[ . 1]" 1
117 1 29 ALA H 1 29 ALA HA 2.000 . 3.000 2.700 2.690 2.704 . 0 0 "[ . 1]" 1
118 1 29 ALA H 1 29 ALA MB 2.000 . 3.000 2.151 2.085 2.249 . 0 0 "[ . 1]" 1
119 1 28 PHE H 1 29 ALA H 2.000 . 4.000 3.263 3.198 3.294 . 0 0 "[ . 1]" 1
120 1 29 ALA H 1 30 LYS H 2.000 . 4.000 2.983 2.952 3.017 . 0 0 "[ . 1]" 1
121 1 29 ALA HA 1 32 LEU H 2.000 . 4.000 3.242 3.102 3.504 . 0 0 "[ . 1]" 1
122 1 30 LYS H 1 31 TYR H 2.000 . 4.000 2.899 2.885 2.916 . 0 0 "[ . 1]" 1
123 1 31 TYR H 1 32 LEU H 2.000 . 4.000 3.001 2.906 3.171 . 0 0 "[ . 1]" 1
124 1 31 TYR H 1 34 LYS H 2.000 . 4.000 4.349 4.329 4.409 0.409 8 0 "[ . 1]" 1
125 1 31 TYR HB3 1 32 LEU H 2.000 . 4.000 2.920 2.644 3.097 . 0 0 "[ . 1]" 1
126 1 31 TYR HB2 1 32 LEU H 2.000 . 5.000 2.591 2.383 2.741 . 0 0 "[ . 1]" 1
127 1 31 TYR HA 1 32 LEU H 2.000 . 5.000 3.554 3.539 3.565 . 0 0 "[ . 1]" 1
128 1 33 LEU H 1 33 LEU HA 2.000 . 3.000 2.811 2.784 2.834 . 0 0 "[ . 1]" 1
129 1 32 LEU HA 1 33 LEU H 2.000 . 4.000 3.513 3.506 3.527 . 0 0 "[ . 1]" 1
130 1 32 LEU H 1 33 LEU H 2.000 . 4.000 2.837 2.783 2.885 . 0 0 "[ . 1]" 1
131 1 33 LEU H 1 34 LYS H 2.000 . 5.000 2.660 2.620 2.720 . 0 0 "[ . 1]" 1
132 1 33 LEU H 1 35 GLU H 2.000 . 4.000 4.117 4.110 4.143 0.143 8 0 "[ . 1]" 1
133 1 35 GLU H 1 35 GLU HA 2.000 . 3.000 2.803 2.764 2.864 . 0 0 "[ . 1]" 1
134 1 36 THR H 1 36 THR HA 2.000 . 3.000 2.833 2.793 2.862 . 0 0 "[ . 1]" 1
135 1 36 THR H 1 36 THR MG 2.000 . 4.000 3.009 1.811 3.762 . 0 0 "[ . 1]" 1
136 1 35 GLU HA 1 36 THR H 2.000 . 4.000 3.568 3.558 3.581 . 0 0 "[ . 1]" 1
137 1 35 GLU HB3 1 36 THR H 2.000 . 4.000 2.859 2.287 3.653 . 0 0 "[ . 1]" 1
138 1 35 GLU H 1 36 THR H 2.000 . 3.000 2.836 2.604 3.001 0.001 9 0 "[ . 1]" 1
139 1 36 THR H 1 38 SER H 2.000 . 6.000 5.156 4.557 5.457 . 0 0 "[ . 1]" 1
140 1 34 LYS H 1 36 THR H 2.000 . 6.000 4.440 4.299 4.781 . 0 0 "[ . 1]" 1
141 1 36 THR HA 1 37 GLY H 2.000 . 4.000 3.578 3.574 3.588 . 0 0 "[ . 1]" 1
142 1 37 GLY H 1 38 SER HA 2.000 . 5.000 4.940 4.770 5.025 0.025 8 0 "[ . 1]" 1
143 1 37 GLY H 1 38 SER H 2.000 . 5.000 2.553 2.049 2.778 . 0 0 "[ . 1]" 1
144 1 37 GLY H 1 39 ALA H 2.000 . 5.000 4.762 4.373 5.008 0.008 5 0 "[ . 1]" 1
145 1 39 ALA H 1 50 GLN H 2.000 . 4.000 3.754 3.503 4.024 0.024 10 0 "[ . 1]" 1
146 1 42 LEU HA 1 43 GLU H 2.000 . 4.000 2.216 2.168 2.283 . 0 0 "[ . 1]" 1
147 1 43 GLU HA 1 44 GLY H 2.000 . 4.000 2.271 2.228 2.298 . 0 0 "[ . 1]" 1
148 1 44 GLY HA3 1 45 GLY H 2.000 . 4.000 3.288 2.461 3.629 . 0 0 "[ . 1]" 1
149 1 45 GLY HA3 1 46 ARG H 2.000 . 3.000 3.036 2.843 3.258 0.258 8 0 "[ . 1]" 1
150 1 46 ARG HA 1 47 LEU H 2.000 . 4.000 2.184 2.154 2.196 . 0 0 "[ . 1]" 1
151 1 47 LEU HA 1 48 ILE H 2.000 . 3.000 2.241 2.194 2.285 . 0 0 "[ . 1]" 1
152 1 48 ILE HA 1 49 LEU H 2.000 . 3.000 2.181 2.163 2.199 . 0 0 "[ . 1]" 1
153 1 41 ASN HA 1 42 LEU H 2.000 . 3.000 2.229 2.214 2.251 . 0 0 "[ . 1]" 1
154 1 42 LEU HA 1 47 LEU HA 2.000 . 3.000 3.051 2.865 3.185 0.185 4 0 "[ . 1]" 1
155 1 43 GLU H 1 46 ARG H 2.000 . 4.000 3.655 3.364 3.918 . 0 0 "[ . 1]" 1
156 1 43 GLU H 1 45 GLY H 2.000 . 4.000 4.076 4.049 4.134 0.134 3 0 "[ . 1]" 1
157 1 42 LEU HA 1 48 ILE H 2.000 . 4.000 3.007 2.896 3.068 . 0 0 "[ . 1]" 1
158 1 41 ASN H 1 48 ILE H 2.000 . 4.000 3.976 3.790 4.067 0.067 1 0 "[ . 1]" 1
159 1 44 GLY H 1 44 GLY HA3 2.000 . 3.000 2.432 2.295 2.796 . 0 0 "[ . 1]" 1
160 1 46 ARG H 1 46 ARG QD 2.000 . 4.000 3.358 2.127 3.959 . 0 0 "[ . 1]" 1
161 1 45 GLY HA2 1 46 ARG H 2.000 . 3.000 3.230 3.038 3.338 0.338 2 0 "[ . 1]" 1
162 1 45 GLY H 1 46 ARG H 2.000 . 4.000 1.927 1.643 2.079 . 0 0 "[ . 1]" 1
163 1 46 ARG H 1 47 LEU H 2.000 . 4.000 4.271 4.239 4.331 0.331 9 0 "[ . 1]" 1
164 1 47 LEU H 1 47 LEU HB3 2.000 . 4.000 2.586 2.257 3.249 . 0 0 "[ . 1]" 1
165 1 47 LEU H 1 47 LEU HB2 2.000 . 4.000 3.573 3.322 3.711 . 0 0 "[ . 1]" 1
166 1 47 LEU HA 1 47 LEU QB 2.000 . 4.000 2.170 2.143 2.201 . 0 0 "[ . 1]" 1
167 1 29 ALA MB 1 47 LEU HA 2.000 . 4.000 2.159 1.872 2.567 . 0 0 "[ . 1]" 1
168 1 29 ALA HA 1 47 LEU HA 2.000 . 4.000 3.765 3.567 3.927 . 0 0 "[ . 1]" 1
169 1 29 ALA H 1 47 LEU HA 2.000 . 4.000 4.367 4.290 4.443 0.443 3 0 "[ . 1]" 1
170 1 29 ALA H 1 47 LEU HB2 2.000 . 4.000 3.746 3.411 4.025 0.025 6 0 "[ . 1]" 1
171 1 29 ALA MB 1 47 LEU MD1 2.000 . 5.000 3.274 2.258 4.271 . 0 0 "[ . 1]" 1
172 1 29 ALA HA 1 47 LEU MD1 2.000 . 5.000 2.913 1.578 4.170 . 0 0 "[ . 1]" 1
173 1 29 ALA H 1 47 LEU QD 2.000 . 6.000 3.989 3.725 4.408 . 0 0 "[ . 1]" 1
174 1 47 LEU QD 1 48 ILE H 2.000 . 6.000 2.912 1.809 3.862 . 0 0 "[ . 1]" 1
175 1 43 GLU H 1 47 LEU QD 2.000 . 6.000 5.560 4.744 6.044 0.044 3 0 "[ . 1]" 1
176 1 11 ILE H 1 47 LEU QD 2.000 . 7.000 3.806 3.141 4.248 . 0 0 "[ . 1]" 1
177 1 48 ILE H 1 48 ILE HB 2.000 . 4.000 2.618 2.546 2.697 . 0 0 "[ . 1]" 1
178 1 48 ILE MG 1 49 LEU H 2.000 . 3.000 2.275 2.243 2.328 . 0 0 "[ . 1]" 1
179 1 9 THR HB 1 49 LEU H 2.000 . 4.000 3.683 3.405 3.848 . 0 0 "[ . 1]" 1
180 1 9 THR MG 1 49 LEU H 2.000 . 4.000 3.913 3.510 4.031 0.031 5 0 "[ . 1]" 1
181 1 49 LEU HA 1 50 GLN H 2.000 . 4.000 2.177 2.156 2.215 . 0 0 "[ . 1]" 1
182 1 40 GLY HA3 1 50 GLN H 2.000 . 4.000 4.068 4.044 4.092 0.092 4 0 "[ . 1]" 1
183 1 40 GLY HA2 1 50 GLN H 2.000 . 4.000 2.831 2.666 3.004 . 0 0 "[ . 1]" 1
184 1 49 LEU H 1 50 GLN H 2.000 . 5.000 4.343 4.300 4.415 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 112
_Distance_constraint_stats_list.Viol_count 762
_Distance_constraint_stats_list.Viol_total 606.464
_Distance_constraint_stats_list.Viol_max 0.374
_Distance_constraint_stats_list.Viol_rms 0.0666
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0541
_Distance_constraint_stats_list.Viol_average_violations_only 0.0796
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 3 LEU 1.974 0.075 2 0 "[ . 1]"
1 5 GLU 3.267 0.113 5 0 "[ . 1]"
1 8 ARG 3.267 0.113 5 0 "[ . 1]"
1 9 THR 2.539 0.107 8 0 "[ . 1]"
1 10 ILE 1.974 0.075 2 0 "[ . 1]"
1 11 ILE 2.013 0.178 9 0 "[ . 1]"
1 14 PHE 4.822 0.258 8 0 "[ . 1]"
1 15 ARG 3.622 0.161 2 0 "[ . 1]"
1 16 GLU 0.116 0.025 4 0 "[ . 1]"
1 17 LEU 3.479 0.150 3 0 "[ . 1]"
1 18 ALA 5.999 0.258 8 0 "[ . 1]"
1 19 LYS 5.925 0.226 2 0 "[ . 1]"
1 20 ALA 5.476 0.236 4 0 "[ . 1]"
1 21 VAL 11.624 0.374 4 0 "[ . 1]"
1 22 ASN 1.177 0.078 1 0 "[ . 1]"
1 23 ARG 2.303 0.226 2 0 "[ . 1]"
1 24 ASP 5.369 0.236 4 0 "[ . 1]"
1 25 GLU 9.219 0.374 4 0 "[ . 1]"
1 26 GLU 1.800 0.102 1 0 "[ . 1]"
1 27 PHE 0.208 0.074 8 0 "[ . 1]"
1 28 PHE 1.326 0.162 7 0 "[ . 1]"
1 29 ALA 1.390 0.087 6 0 "[ . 1]"
1 30 LYS 4.283 0.129 6 0 "[ . 1]"
1 31 TYR 0.208 0.074 8 0 "[ . 1]"
1 32 LEU 1.317 0.162 7 0 "[ . 1]"
1 33 LEU 0.316 0.075 6 0 "[ . 1]"
1 34 LYS 2.483 0.129 6 0 "[ . 1]"
1 39 ALA 4.358 0.154 10 0 "[ . 1]"
1 41 ASN 4.276 0.124 10 0 "[ . 1]"
1 43 GLU 5.989 0.257 10 0 "[ . 1]"
1 46 ARG 5.989 0.257 10 0 "[ . 1]"
1 47 LEU 2.013 0.178 9 0 "[ . 1]"
1 48 ILE 4.276 0.124 10 0 "[ . 1]"
1 49 LEU 2.539 0.107 8 0 "[ . 1]"
1 50 GLN 4.358 0.154 10 0 "[ . 1]"
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 3 LEU O 1 10 ILE H 2.150 . 2.350 2.289 2.254 2.323 . 0 0 "[ . 1]" 2
2 1 3 LEU C 1 10 ILE N 4.350 4.330 4.370 4.276 4.255 4.308 0.075 2 0 "[ . 1]" 2
3 1 3 LEU O 1 10 ILE N 3.140 3.120 3.160 3.110 3.091 3.144 0.029 2 0 "[ . 1]" 2
4 1 3 LEU C 1 10 ILE H 3.380 3.360 3.400 3.432 3.399 3.462 0.062 5 0 "[ . 1]" 2
5 1 3 LEU H 1 10 ILE O 2.150 . 2.350 2.319 2.294 2.339 . 0 0 "[ . 1]" 2
6 1 3 LEU N 1 10 ILE C 4.350 4.330 4.370 4.305 4.275 4.331 0.055 5 0 "[ . 1]" 2
7 1 3 LEU N 1 10 ILE O 3.140 3.120 3.160 3.215 3.195 3.228 0.068 4 0 "[ . 1]" 2
8 1 3 LEU H 1 10 ILE C 3.380 3.360 3.400 3.348 3.312 3.390 0.048 9 0 "[ . 1]" 2
9 1 5 GLU O 1 8 ARG H 2.150 . 2.350 2.224 2.188 2.236 . 0 0 "[ . 1]" 2
10 1 5 GLU C 1 8 ARG N 4.350 4.330 4.370 4.226 4.217 4.235 0.113 5 0 "[ . 1]" 2
11 1 5 GLU O 1 8 ARG N 3.140 3.120 3.160 3.063 3.027 3.122 0.093 5 0 "[ . 1]" 2
12 1 5 GLU C 1 8 ARG H 3.380 3.360 3.400 3.424 3.346 3.450 0.050 5 0 "[ . 1]" 2
13 1 5 GLU H 1 8 ARG O 2.150 . 2.350 2.265 2.240 2.299 . 0 0 "[ . 1]" 2
14 1 5 GLU N 1 8 ARG C 4.350 4.330 4.370 4.299 4.283 4.315 0.047 9 0 "[ . 1]" 2
15 1 5 GLU N 1 8 ARG O 3.140 3.120 3.160 3.231 3.218 3.252 0.092 9 0 "[ . 1]" 2
16 1 5 GLU H 1 8 ARG C 3.380 3.360 3.400 3.328 3.310 3.343 0.050 9 0 "[ . 1]" 2
17 1 11 ILE O 1 47 LEU H 2.150 . 2.350 2.355 2.283 2.398 0.048 8 0 "[ . 1]" 2
18 1 11 ILE C 1 47 LEU N 4.350 4.330 4.370 4.310 4.262 4.379 0.068 2 0 "[ . 1]" 2
19 1 11 ILE O 1 47 LEU N 3.140 3.120 3.160 3.110 3.078 3.154 0.042 2 0 "[ . 1]" 2
20 1 11 ILE C 1 47 LEU H 3.380 3.360 3.400 3.538 3.506 3.578 0.178 9 0 "[ . 1]" 2
21 1 9 THR H 1 49 LEU O 2.150 . 2.350 2.352 2.305 2.381 0.031 7 0 "[ . 1]" 2
22 1 9 THR N 1 49 LEU C 4.350 4.330 4.370 4.264 4.239 4.292 0.091 7 0 "[ . 1]" 2
23 1 9 THR N 1 49 LEU O 3.140 3.120 3.160 3.175 3.113 3.197 0.037 3 0 "[ . 1]" 2
24 1 9 THR H 1 49 LEU C 3.380 3.360 3.400 3.359 3.326 3.417 0.034 3 0 "[ . 1]" 2
25 1 9 THR O 1 49 LEU H 2.150 . 2.350 2.296 2.252 2.368 0.018 10 0 "[ . 1]" 2
26 1 9 THR C 1 49 LEU N 4.350 4.330 4.370 4.250 4.223 4.283 0.107 8 0 "[ . 1]" 2
27 1 9 THR O 1 49 LEU N 3.140 3.120 3.160 3.072 3.049 3.134 0.071 9 0 "[ . 1]" 2
28 1 9 THR C 1 49 LEU H 3.380 3.360 3.400 3.405 3.374 3.441 0.041 5 0 "[ . 1]" 2
29 1 43 GLU O 1 46 ARG H 2.150 . 2.350 2.198 2.047 2.367 0.017 7 0 "[ . 1]" 2
30 1 43 GLU C 1 46 ARG N 4.350 4.330 4.370 4.124 4.073 4.185 0.257 10 0 "[ . 1]" 2
31 1 43 GLU O 1 46 ARG N 3.140 3.120 3.160 3.086 2.981 3.168 0.139 3 0 "[ . 1]" 2
32 1 43 GLU C 1 46 ARG H 3.380 3.360 3.400 3.195 3.134 3.264 0.226 10 0 "[ . 1]" 2
33 1 43 GLU H 1 46 ARG O 2.150 . 2.350 2.300 2.241 2.364 0.014 8 0 "[ . 1]" 2
34 1 43 GLU N 1 46 ARG C 4.350 4.330 4.370 4.410 4.387 4.439 0.069 9 0 "[ . 1]" 2
35 1 43 GLU N 1 46 ARG O 3.140 3.120 3.160 3.194 3.159 3.244 0.084 8 0 "[ . 1]" 2
36 1 43 GLU H 1 46 ARG C 3.380 3.360 3.400 3.506 3.454 3.549 0.149 7 0 "[ . 1]" 2
37 1 41 ASN O 1 48 ILE H 2.150 . 2.350 2.327 2.247 2.424 0.074 3 0 "[ . 1]" 2
38 1 41 ASN C 1 48 ILE N 4.350 4.330 4.370 4.262 4.229 4.291 0.101 8 0 "[ . 1]" 2
39 1 41 ASN O 1 48 ILE N 3.140 3.120 3.160 3.082 3.046 3.133 0.074 4 0 "[ . 1]" 2
40 1 41 ASN C 1 48 ILE H 3.380 3.360 3.400 3.456 3.404 3.478 0.078 1 0 "[ . 1]" 2
41 1 41 ASN H 1 48 ILE O 2.150 . 2.350 2.354 2.306 2.403 0.053 3 0 "[ . 1]" 2
42 1 41 ASN N 1 48 ILE C 4.350 4.330 4.370 4.246 4.217 4.274 0.113 1 0 "[ . 1]" 2
43 1 41 ASN N 1 48 ILE O 3.140 3.120 3.160 3.248 3.216 3.284 0.124 10 0 "[ . 1]" 2
44 1 41 ASN H 1 48 ILE C 3.380 3.360 3.400 3.312 3.288 3.362 0.072 1 0 "[ . 1]" 2
45 1 39 ALA O 1 50 GLN H 2.150 . 2.350 2.265 2.198 2.338 . 0 0 "[ . 1]" 2
46 1 39 ALA C 1 50 GLN N 4.350 4.330 4.370 4.201 4.176 4.234 0.154 10 0 "[ . 1]" 2
47 1 39 ALA O 1 50 GLN N 3.140 3.120 3.160 3.013 2.984 3.036 0.136 5 0 "[ . 1]" 2
48 1 39 ALA C 1 50 GLN H 3.380 3.360 3.400 3.407 3.344 3.492 0.092 10 0 "[ . 1]" 2
49 1 39 ALA H 1 50 GLN O 2.150 . 2.350 2.293 2.254 2.324 . 0 0 "[ . 1]" 2
50 1 39 ALA N 1 50 GLN C 4.350 4.330 4.370 4.399 4.376 4.421 0.051 8 0 "[ . 1]" 2
51 1 39 ALA N 1 50 GLN O 3.140 3.120 3.160 3.259 3.225 3.288 0.128 8 0 "[ . 1]" 2
52 1 39 ALA H 1 50 GLN C 3.380 3.360 3.400 3.441 3.417 3.458 0.058 10 0 "[ . 1]" 2
53 1 14 PHE O 1 18 ALA H 2.150 . 2.350 1.706 1.672 1.800 0.078 7 0 "[ . 1]" 2
54 1 14 PHE C 1 18 ALA N 4.350 3.950 4.550 3.771 3.692 3.826 0.258 8 0 "[ . 1]" 2
55 1 14 PHE O 1 18 ALA N 3.140 2.740 3.340 2.614 2.599 2.645 0.141 2 0 "[ . 1]" 2
56 1 14 PHE C 1 18 ALA H 3.380 2.980 3.580 2.852 2.784 2.908 0.196 8 0 "[ . 1]" 2
57 1 15 ARG O 1 19 LYS H 2.150 . 2.350 2.484 2.460 2.511 0.161 2 0 "[ . 1]" 2
58 1 15 ARG C 1 19 LYS N 4.350 3.950 4.550 4.614 4.605 4.626 0.076 2 0 "[ . 1]" 2
59 1 15 ARG O 1 19 LYS N 3.140 2.740 3.340 3.430 3.419 3.446 0.106 3 0 "[ . 1]" 2
60 1 15 ARG C 1 19 LYS H 3.380 2.980 3.580 3.654 3.645 3.687 0.107 2 0 "[ . 1]" 2
61 1 16 GLU O 1 20 ALA H 2.150 . 2.350 1.940 1.762 2.261 . 0 0 "[ . 1]" 2
62 1 16 GLU C 1 20 ALA N 4.350 3.950 4.550 4.064 3.926 4.322 0.024 4 0 "[ . 1]" 2
63 1 16 GLU O 1 20 ALA N 3.140 2.740 3.340 2.907 2.730 3.219 0.010 4 0 "[ . 1]" 2
64 1 16 GLU C 1 20 ALA H 3.380 2.980 3.580 3.087 2.955 3.343 0.025 4 0 "[ . 1]" 2
65 1 17 LEU O 1 21 VAL H 2.150 . 2.350 1.740 1.674 1.833 0.076 5 0 "[ . 1]" 2
66 1 17 LEU C 1 21 VAL N 4.350 3.950 4.550 3.820 3.800 3.850 0.150 3 0 "[ . 1]" 2
67 1 17 LEU O 1 21 VAL N 3.140 2.740 3.340 2.622 2.600 2.675 0.140 3 0 "[ . 1]" 2
68 1 17 LEU C 1 21 VAL H 3.380 2.980 3.580 2.900 2.879 2.940 0.101 5 0 "[ . 1]" 2
69 1 18 ALA O 1 22 ASN H 2.150 . 2.350 2.413 2.399 2.428 0.078 1 0 "[ . 1]" 2
70 1 18 ALA C 1 22 ASN N 4.350 3.950 4.550 4.553 4.518 4.566 0.016 1 0 "[ . 1]" 2
71 1 18 ALA O 1 22 ASN N 3.140 2.740 3.340 3.362 3.327 3.395 0.055 5 0 "[ . 1]" 2
72 1 18 ALA C 1 22 ASN H 3.380 2.980 3.580 3.603 3.578 3.614 0.034 10 0 "[ . 1]" 2
73 1 19 LYS O 1 23 ARG H 2.150 . 2.350 2.527 2.511 2.576 0.226 2 0 "[ . 1]" 2
74 1 19 LYS C 1 23 ARG N 4.350 3.950 4.550 4.495 4.478 4.584 0.034 2 0 "[ . 1]" 2
75 1 19 LYS O 1 23 ARG N 3.140 2.740 3.340 3.385 3.367 3.456 0.116 2 0 "[ . 1]" 2
76 1 19 LYS C 1 23 ARG H 3.380 2.980 3.580 3.562 3.544 3.636 0.056 2 0 "[ . 1]" 2
77 1 20 ALA O 1 24 ASP H 2.150 . 2.350 2.446 1.740 2.537 0.187 8 0 "[ . 1]" 2
78 1 20 ALA C 1 24 ASP N 4.350 3.950 4.550 3.737 3.714 3.769 0.236 4 0 "[ . 1]" 2
79 1 20 ALA O 1 24 ASP N 3.140 2.740 3.340 2.585 2.555 2.635 0.185 4 0 "[ . 1]" 2
80 1 20 ALA C 1 24 ASP H 3.380 2.980 3.580 3.490 2.877 3.578 0.103 2 0 "[ . 1]" 2
81 1 21 VAL O 1 25 GLU H 2.150 . 2.350 2.690 2.608 2.724 0.374 4 0 "[ . 1]" 2
82 1 21 VAL C 1 25 GLU N 4.350 3.950 4.550 3.629 3.601 3.704 0.349 4 0 "[ . 1]" 2
83 1 21 VAL O 1 25 GLU N 3.140 2.740 3.340 3.460 3.407 3.484 0.144 4 0 "[ . 1]" 2
84 1 21 VAL C 1 25 GLU H 3.380 2.980 3.580 2.945 2.931 2.970 0.049 1 0 "[ . 1]" 2
85 1 24 ASP O 1 28 PHE H 2.150 . 2.350 2.195 1.920 2.360 0.010 8 0 "[ . 1]" 2
86 1 24 ASP C 1 28 PHE N 4.350 3.950 4.550 4.248 4.065 4.405 . 0 0 "[ . 1]" 2
87 1 24 ASP O 1 28 PHE N 3.140 2.740 3.340 3.100 2.863 3.268 . 0 0 "[ . 1]" 2
88 1 24 ASP C 1 28 PHE H 3.380 2.980 3.580 3.307 3.103 3.463 . 0 0 "[ . 1]" 2
89 1 25 GLU O 1 29 ALA H 2.150 . 2.350 2.407 2.369 2.437 0.087 6 0 "[ . 1]" 2
90 1 25 GLU C 1 29 ALA N 4.350 3.950 4.550 4.514 4.484 4.540 . 0 0 "[ . 1]" 2
91 1 25 GLU O 1 29 ALA N 3.140 2.740 3.340 3.293 3.273 3.329 . 0 0 "[ . 1]" 2
92 1 25 GLU C 1 29 ALA H 3.380 2.980 3.580 3.631 3.595 3.648 0.068 6 0 "[ . 1]" 2
93 1 26 GLU O 1 30 LYS H 2.150 . 2.350 2.427 2.407 2.452 0.102 1 0 "[ . 1]" 2
94 1 26 GLU C 1 30 LYS N 4.350 3.950 4.550 4.574 4.547 4.603 0.053 1 0 "[ . 1]" 2
95 1 26 GLU O 1 30 LYS N 3.140 2.740 3.340 3.406 3.388 3.436 0.096 1 0 "[ . 1]" 2
96 1 26 GLU C 1 30 LYS H 3.380 2.980 3.580 3.589 3.565 3.613 0.033 1 0 "[ . 1]" 2
97 1 27 PHE O 1 31 TYR H 2.150 . 2.350 2.364 2.310 2.424 0.074 8 0 "[ . 1]" 2
98 1 27 PHE C 1 31 TYR N 4.350 3.950 4.550 4.348 4.298 4.403 . 0 0 "[ . 1]" 2
99 1 27 PHE O 1 31 TYR N 3.140 2.740 3.340 3.224 3.170 3.268 . 0 0 "[ . 1]" 2
100 1 27 PHE C 1 31 TYR H 3.380 2.980 3.580 3.431 3.380 3.499 . 0 0 "[ . 1]" 2
101 1 28 PHE O 1 32 LEU H 2.150 . 2.350 2.472 2.442 2.512 0.162 7 0 "[ . 1]" 2
102 1 28 PHE C 1 32 LEU N 4.350 3.950 4.550 4.468 4.424 4.514 . 0 0 "[ . 1]" 2
103 1 28 PHE O 1 32 LEU N 3.140 2.740 3.340 3.318 3.289 3.353 0.013 4 0 "[ . 1]" 2
104 1 28 PHE C 1 32 LEU H 3.380 2.980 3.580 3.556 3.501 3.624 0.044 7 0 "[ . 1]" 2
105 1 29 ALA O 1 33 LEU H 2.150 . 2.350 2.330 1.895 2.425 0.075 6 0 "[ . 1]" 2
106 1 29 ALA C 1 33 LEU N 4.350 3.950 4.550 4.442 4.091 4.519 . 0 0 "[ . 1]" 2
107 1 29 ALA O 1 33 LEU N 3.140 2.740 3.340 3.267 2.866 3.344 0.004 1 0 "[ . 1]" 2
108 1 29 ALA C 1 33 LEU H 3.380 2.980 3.580 3.480 3.120 3.558 . 0 0 "[ . 1]" 2
109 1 30 LYS O 1 34 LYS H 2.150 . 2.350 1.783 1.741 1.814 0.009 8 0 "[ . 1]" 2
110 1 30 LYS C 1 34 LYS N 4.350 3.950 4.550 3.845 3.832 3.852 0.118 8 0 "[ . 1]" 2
111 1 30 LYS O 1 34 LYS N 3.140 2.740 3.340 2.717 2.670 2.742 0.070 8 0 "[ . 1]" 2
112 1 30 LYS C 1 34 LYS H 3.380 2.980 3.580 2.861 2.851 2.870 0.129 6 0 "[ . 1]" 2
stop_
save_
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