NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371410 |
1cky   |
4596 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cky
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 247
_Distance_constraint_stats_list.Viol_count 356
_Distance_constraint_stats_list.Viol_total 308.104
_Distance_constraint_stats_list.Viol_max 0.339
_Distance_constraint_stats_list.Viol_rms 0.0401
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0865
_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 MET 0.000 0.000 . 0 "[ . 1]"
1 2 PRO 0.239 0.239 2 0 "[ . 1]"
1 3 GLY 0.357 0.239 2 0 "[ . 1]"
1 4 THR 0.800 0.135 8 0 "[ . 1]"
1 5 ILE 2.313 0.290 7 0 "[ . 1]"
1 6 LYS 1.974 0.192 6 0 "[ . 1]"
1 7 GLU 1.114 0.208 9 0 "[ . 1]"
1 8 ASN 2.579 0.259 8 0 "[ . 1]"
1 9 ILE 3.109 0.339 4 0 "[ . 1]"
1 10 ILE 3.075 0.339 4 0 "[ . 1]"
1 11 PHE 3.915 0.282 6 0 "[ . 1]"
1 12 GLY 3.160 0.236 5 0 "[ . 1]"
1 13 VAL 3.023 0.288 8 0 "[ . 1]"
1 14 SER 2.388 0.288 8 0 "[ . 1]"
1 15 TYR 1.951 0.216 4 0 "[ . 1]"
1 16 ASP 2.051 0.172 8 0 "[ . 1]"
1 17 GLU 2.647 0.201 1 0 "[ . 1]"
1 18 TYR 2.924 0.229 1 0 "[ . 1]"
1 19 ARG 2.703 0.229 1 0 "[ . 1]"
1 20 TYR 2.895 0.203 2 0 "[ . 1]"
1 21 ARG 2.502 0.263 10 0 "[ . 1]"
1 22 SER 1.772 0.263 10 0 "[ . 1]"
1 23 VAL 0.771 0.162 4 0 "[ . 1]"
1 24 ILE 1.385 0.255 6 0 "[ . 1]"
1 25 LYS 2.229 0.255 6 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 1 MET HA 1 2 PRO HD2 1.800 . 5.000 2.753 2.016 3.939 . 0 0 "[ . 1]" 1
2 1 1 MET HA 1 2 PRO HD3 1.800 . 5.000 2.892 2.037 3.960 . 0 0 "[ . 1]" 1
3 1 2 PRO HA 1 3 GLY H 1.800 . 3.300 2.656 2.224 3.539 0.239 2 0 "[ . 1]" 1
4 1 3 GLY H 1 4 THR H 1.800 . 5.000 4.465 4.239 4.666 . 0 0 "[ . 1]" 1
5 1 3 GLY HA2 1 4 THR H 1.800 . 2.800 2.670 2.314 2.837 0.037 2 0 "[ . 1]" 1
6 1 3 GLY HA3 1 4 THR H 1.800 . 2.800 2.550 2.366 2.876 0.076 8 0 "[ . 1]" 1
7 1 4 THR H 1 4 THR HB 1.800 . 2.800 2.806 2.563 2.935 0.135 8 0 "[ . 1]" 1
8 1 4 THR H 1 4 THR MG 1.800 . 3.800 2.377 1.894 3.063 . 0 0 "[ . 1]" 1
9 1 4 THR H 1 5 ILE H 1.800 . 3.300 3.236 3.034 3.370 0.070 2 0 "[ . 1]" 1
10 1 4 THR HA 1 4 THR MG 1.800 . 3.800 3.186 3.171 3.205 . 0 0 "[ . 1]" 1
11 1 4 THR HA 1 5 ILE H 1.800 . 2.800 2.690 2.487 2.855 0.055 10 0 "[ . 1]" 1
12 1 4 THR MG 1 5 ILE H 1.800 . 6.000 3.759 3.532 4.057 . 0 0 "[ . 1]" 1
13 1 5 ILE H 1 5 ILE HB 1.800 . 2.800 2.681 2.394 3.090 0.290 7 0 "[ . 1]" 1
14 1 5 ILE H 1 5 ILE MD 1.800 . 4.800 3.185 1.993 3.864 . 0 0 "[ . 1]" 1
15 1 5 ILE H 1 5 ILE HG12 1.800 . 5.000 4.212 3.384 4.610 . 0 0 "[ . 1]" 1
16 1 5 ILE H 1 5 ILE HG13 1.800 . 3.300 2.989 2.359 3.347 0.047 5 0 "[ . 1]" 1
17 1 5 ILE H 1 5 ILE MG 1.800 . 6.000 3.838 3.749 4.028 . 0 0 "[ . 1]" 1
18 1 5 ILE H 1 6 LYS H 1.800 . 3.300 3.118 2.096 3.451 0.151 1 0 "[ . 1]" 1
19 1 5 ILE HA 1 5 ILE MD 1.800 . 4.300 3.644 3.328 3.755 . 0 0 "[ . 1]" 1
20 1 5 ILE HA 1 5 ILE MG 1.800 . 6.000 2.416 2.315 2.630 . 0 0 "[ . 1]" 1
21 1 5 ILE HA 1 6 LYS H 1.800 . 3.300 2.804 2.280 3.492 0.192 6 0 "[ . 1]" 1
22 1 5 ILE HB 1 6 LYS H 1.800 . 5.000 3.761 1.799 4.565 0.001 6 0 "[ . 1]" 1
23 1 5 ILE MG 1 6 LYS H 1.800 . 4.300 3.423 2.494 3.639 . 0 0 "[ . 1]" 1
24 1 6 LYS H 1 6 LYS QB 1.800 . 3.800 2.879 2.182 3.388 . 0 0 "[ . 1]" 1
25 1 6 LYS H 1 6 LYS QD 1.800 . 5.500 4.159 2.944 4.689 . 0 0 "[ . 1]" 1
26 1 6 LYS H 1 6 LYS QG 1.800 . 5.500 3.754 2.423 4.566 . 0 0 "[ . 1]" 1
27 1 6 LYS H 1 7 GLU H 1.800 . 3.300 2.875 2.246 3.343 0.043 4 0 "[ . 1]" 1
28 1 6 LYS H 1 8 ASN H 1.800 . 5.000 4.898 3.912 5.127 0.127 4 0 "[ . 1]" 1
29 1 6 LYS HA 1 7 GLU H 1.800 . 2.800 2.650 2.303 2.945 0.145 2 0 "[ . 1]" 1
30 1 6 LYS QB 1 7 GLU H 1.800 . 5.500 3.925 3.702 4.064 . 0 0 "[ . 1]" 1
31 1 6 LYS QD 1 7 GLU H 1.800 . 5.500 4.463 3.868 5.026 . 0 0 "[ . 1]" 1
32 1 6 LYS QG 1 7 GLU H 1.800 . 5.500 4.378 3.783 4.741 . 0 0 "[ . 1]" 1
33 1 7 GLU H 1 7 GLU HB2 1.800 . 3.800 3.037 2.547 3.744 . 0 0 "[ . 1]" 1
34 1 7 GLU H 1 7 GLU HB3 1.800 . 3.800 3.264 2.585 4.008 0.208 9 0 "[ . 1]" 1
35 1 7 GLU H 1 7 GLU HG2 1.800 . 5.000 4.451 3.053 5.003 0.003 7 0 "[ . 1]" 1
36 1 7 GLU H 1 7 GLU HG3 1.800 . 5.000 4.093 1.897 4.855 . 0 0 "[ . 1]" 1
37 1 7 GLU H 1 8 ASN H 1.800 . 3.300 2.898 1.948 3.424 0.124 4 0 "[ . 1]" 1
38 1 7 GLU HA 1 7 GLU HG2 1.800 . 3.300 2.962 2.618 3.233 . 0 0 "[ . 1]" 1
39 1 7 GLU HA 1 7 GLU HG3 1.800 . 3.300 2.435 1.985 3.335 0.035 10 0 "[ . 1]" 1
40 1 7 GLU HA 1 8 ASN H 1.800 . 2.800 2.663 2.260 2.978 0.178 8 0 "[ . 1]" 1
41 1 7 GLU HB2 1 8 ASN H 1.800 . 5.000 4.536 4.258 4.697 . 0 0 "[ . 1]" 1
42 1 7 GLU HB3 1 8 ASN H 1.800 . 5.000 4.239 3.934 4.548 . 0 0 "[ . 1]" 1
43 1 7 GLU HG2 1 8 ASN H 1.800 . 5.000 4.793 4.158 5.041 0.041 10 0 "[ . 1]" 1
44 1 7 GLU HG3 1 8 ASN H 1.800 . 5.000 4.735 4.397 5.041 0.041 9 0 "[ . 1]" 1
45 1 8 ASN H 1 8 ASN HB2 1.800 . 3.300 2.889 2.103 3.546 0.246 9 0 "[ . 1]" 1
46 1 8 ASN H 1 8 ASN HB3 1.800 . 3.300 3.153 2.323 3.559 0.259 8 0 "[ . 1]" 1
47 1 8 ASN H 1 9 ILE H 1.800 . 3.300 3.177 2.539 3.514 0.214 2 0 "[ . 1]" 1
48 1 8 ASN HA 1 9 ILE H 1.800 . 2.800 2.623 2.202 2.836 0.036 3 0 "[ . 1]" 1
49 1 8 ASN HB2 1 9 ILE H 1.800 . 5.000 4.521 4.306 4.692 . 0 0 "[ . 1]" 1
50 1 8 ASN HB3 1 9 ILE H 1.800 . 5.000 4.353 4.185 4.616 . 0 0 "[ . 1]" 1
51 1 9 ILE H 1 9 ILE HB 1.800 . 2.800 2.538 2.295 2.836 0.036 7 0 "[ . 1]" 1
52 1 9 ILE H 1 9 ILE MD 1.800 . 4.800 2.419 1.788 3.426 0.012 10 0 "[ . 1]" 1
53 1 9 ILE H 1 9 ILE HG12 1.800 . 5.000 3.150 1.854 4.125 . 0 0 "[ . 1]" 1
54 1 9 ILE H 1 9 ILE HG13 1.800 . 3.300 3.274 2.941 3.412 0.112 7 0 "[ . 1]" 1
55 1 9 ILE H 1 9 ILE MG 1.800 . 6.000 3.770 3.698 3.831 . 0 0 "[ . 1]" 1
56 1 9 ILE H 1 10 ILE H 1.800 . 5.000 3.712 2.703 4.666 . 0 0 "[ . 1]" 1
57 1 9 ILE HA 1 9 ILE MD 1.800 . 3.800 2.701 1.991 3.207 . 0 0 "[ . 1]" 1
58 1 9 ILE HA 1 9 ILE MG 1.800 . 6.000 2.394 2.004 2.536 . 0 0 "[ . 1]" 1
59 1 9 ILE HA 1 10 ILE H 1.800 . 3.300 3.222 2.358 3.471 0.171 9 0 "[ . 1]" 1
60 1 9 ILE HA 1 12 GLY H 1.800 . 5.000 4.986 4.548 5.122 0.122 8 0 "[ . 1]" 1
61 1 9 ILE HB 1 10 ILE H 1.800 . 3.300 2.501 1.842 3.639 0.339 4 0 "[ . 1]" 1
62 1 9 ILE MD 1 10 ILE H 1.800 . 6.000 4.053 3.684 4.644 . 0 0 "[ . 1]" 1
63 1 9 ILE HG12 1 10 ILE H 1.800 . 5.500 4.596 4.125 5.572 0.072 1 0 "[ . 1]" 1
64 1 9 ILE HG13 1 10 ILE H 1.800 . 5.500 4.440 3.866 5.092 . 0 0 "[ . 1]" 1
65 1 9 ILE MG 1 10 ILE H 1.800 . 4.800 2.198 1.724 3.469 0.076 4 0 "[ . 1]" 1
66 1 9 ILE MG 1 10 ILE MD 1.800 . 5.300 3.162 1.858 3.521 . 0 0 "[ . 1]" 1
67 1 9 ILE MG 1 11 PHE H 1.800 . 6.000 4.346 2.446 4.896 . 0 0 "[ . 1]" 1
68 1 9 ILE MG 1 11 PHE QD 1.800 . 8.300 4.911 4.160 5.582 . 0 0 "[ . 1]" 1
69 1 9 ILE MG 1 11 PHE QE 1.800 . 8.300 5.609 4.906 6.304 . 0 0 "[ . 1]" 1
70 1 9 ILE MG 1 12 GLY H 1.800 . 6.000 4.369 2.276 5.105 . 0 0 "[ . 1]" 1
71 1 10 ILE H 1 10 ILE HB 1.800 . 3.300 3.008 2.348 3.425 0.125 3 0 "[ . 1]" 1
72 1 10 ILE H 1 10 ILE MD 1.800 . 4.800 2.102 1.853 2.306 . 0 0 "[ . 1]" 1
73 1 10 ILE H 1 10 ILE HG12 1.800 . 5.000 3.770 1.854 4.453 . 0 0 "[ . 1]" 1
74 1 10 ILE H 1 10 ILE HG13 1.800 . 3.300 3.320 3.121 3.399 0.099 5 0 "[ . 1]" 1
75 1 10 ILE H 1 10 ILE MG 1.800 . 6.000 3.904 3.688 4.075 . 0 0 "[ . 1]" 1
76 1 10 ILE H 1 11 PHE H 1.800 . 5.000 4.292 2.531 4.714 . 0 0 "[ . 1]" 1
77 1 10 ILE HA 1 10 ILE MD 1.800 . 3.800 2.787 1.858 3.154 . 0 0 "[ . 1]" 1
78 1 10 ILE HA 1 10 ILE HG12 1.800 . 3.800 3.500 3.371 3.583 . 0 0 "[ . 1]" 1
79 1 10 ILE HA 1 10 ILE HG13 1.800 . 3.800 2.519 2.132 3.724 . 0 0 "[ . 1]" 1
80 1 10 ILE HA 1 10 ILE MG 1.800 . 6.000 2.395 2.125 2.556 . 0 0 "[ . 1]" 1
81 1 10 ILE HA 1 11 PHE H 1.800 . 2.800 2.454 2.194 3.033 0.233 7 0 "[ . 1]" 1
82 1 10 ILE HA 1 12 GLY H 1.800 . 5.000 4.088 3.368 4.410 . 0 0 "[ . 1]" 1
83 1 10 ILE HB 1 11 PHE H 1.800 . 5.000 3.861 3.402 4.560 . 0 0 "[ . 1]" 1
84 1 10 ILE HG12 1 11 PHE H 1.800 . 5.500 4.983 4.487 5.702 0.202 7 0 "[ . 1]" 1
85 1 10 ILE HG13 1 11 PHE H 1.800 . 5.500 4.292 3.833 5.019 . 0 0 "[ . 1]" 1
86 1 10 ILE MG 1 11 PHE H 1.800 . 6.000 2.345 1.745 4.020 0.055 2 0 "[ . 1]" 1
87 1 10 ILE MG 1 11 PHE QD 1.800 . 8.300 3.526 2.153 4.301 . 0 0 "[ . 1]" 1
88 1 10 ILE MG 1 11 PHE QE 1.800 . 8.300 4.870 2.921 6.149 . 0 0 "[ . 1]" 1
89 1 10 ILE MG 1 12 GLY H 1.800 . 6.000 3.623 2.603 4.711 . 0 0 "[ . 1]" 1
90 1 11 PHE H 1 11 PHE HB2 1.800 . 3.300 2.861 2.092 3.480 0.180 6 0 "[ . 1]" 1
91 1 11 PHE H 1 11 PHE HB3 1.800 . 3.300 3.394 3.047 3.582 0.282 6 0 "[ . 1]" 1
92 1 11 PHE H 1 11 PHE QD 1.800 . 5.600 3.366 2.546 4.566 . 0 0 "[ . 1]" 1
93 1 11 PHE H 1 12 GLY H 1.800 . 3.300 3.117 2.085 3.536 0.236 5 0 "[ . 1]" 1
94 1 11 PHE HA 1 11 PHE QD 1.800 . 5.100 2.643 2.301 3.558 . 0 0 "[ . 1]" 1
95 1 11 PHE HA 1 12 GLY H 1.800 . 2.800 2.796 2.615 3.034 0.234 9 0 "[ . 1]" 1
96 1 11 PHE HA 1 13 VAL H 1.800 . 5.000 4.177 2.995 5.152 0.152 2 0 "[ . 1]" 1
97 1 11 PHE HB2 1 12 GLY H 1.800 . 5.000 4.388 4.240 4.613 . 0 0 "[ . 1]" 1
98 1 11 PHE HB3 1 12 GLY H 1.800 . 5.000 4.316 3.936 4.601 . 0 0 "[ . 1]" 1
99 1 11 PHE QD 1 12 GLY H 1.800 . 7.300 4.688 4.484 4.863 . 0 0 "[ . 1]" 1
100 1 11 PHE QD 1 15 TYR QD 1.800 . 7.900 4.997 3.729 5.565 . 0 0 "[ . 1]" 1
101 1 12 GLY H 1 13 VAL H 1.800 . 3.300 2.611 1.814 3.370 0.070 3 0 "[ . 1]" 1
102 1 12 GLY HA2 1 13 VAL H 1.800 . 3.300 3.186 2.441 3.519 0.219 9 0 "[ . 1]" 1
103 1 12 GLY HA2 1 14 SER H 1.800 . 5.000 3.748 3.205 4.651 . 0 0 "[ . 1]" 1
104 1 12 GLY HA3 1 13 VAL H 1.800 . 3.300 3.070 2.260 3.522 0.222 7 0 "[ . 1]" 1
105 1 12 GLY HA3 1 14 SER H 1.800 . 5.000 3.908 3.393 4.407 . 0 0 "[ . 1]" 1
106 1 13 VAL H 1 13 VAL HB 1.800 . 2.800 2.655 2.438 2.805 0.005 5 0 "[ . 1]" 1
107 1 13 VAL H 1 13 VAL MG1 1.800 . 6.000 2.462 1.830 3.355 . 0 0 "[ . 1]" 1
108 1 13 VAL H 1 13 VAL MG2 1.800 . 4.300 3.757 3.721 3.793 . 0 0 "[ . 1]" 1
109 1 13 VAL H 1 14 SER H 1.800 . 3.300 2.872 2.152 3.370 0.070 2 0 "[ . 1]" 1
110 1 13 VAL HA 1 13 VAL MG1 1.800 . 6.000 3.145 2.999 3.183 . 0 0 "[ . 1]" 1
111 1 13 VAL HA 1 13 VAL MG2 1.800 . 4.300 2.180 1.991 2.355 . 0 0 "[ . 1]" 1
112 1 13 VAL HA 1 14 SER H 1.800 . 2.800 2.933 2.798 3.088 0.288 8 0 "[ . 1]" 1
113 1 13 VAL HB 1 14 SER H 1.800 . 5.000 4.476 4.067 4.633 . 0 0 "[ . 1]" 1
114 1 13 VAL MG1 1 14 SER H 1.800 . 4.300 3.434 3.030 3.560 . 0 0 "[ . 1]" 1
115 1 13 VAL MG1 1 15 TYR QD 1.800 . 8.300 4.692 3.196 5.987 . 0 0 "[ . 1]" 1
116 1 13 VAL MG2 1 14 SER H 1.800 . 6.000 4.144 4.002 4.401 . 0 0 "[ . 1]" 1
117 1 13 VAL MG2 1 15 TYR QD 1.800 . 8.300 5.150 3.571 6.254 . 0 0 "[ . 1]" 1
118 1 14 SER H 1 14 SER HB2 1.800 . 3.300 3.074 2.106 3.400 0.100 7 0 "[ . 1]" 1
119 1 14 SER H 1 14 SER HB3 1.800 . 3.300 3.252 2.742 3.434 0.134 4 0 "[ . 1]" 1
120 1 14 SER H 1 15 TYR H 1.800 . 5.000 3.131 1.788 4.087 0.012 8 0 "[ . 1]" 1
121 1 14 SER HA 1 15 TYR H 1.800 . 5.000 2.869 2.286 3.560 . 0 0 "[ . 1]" 1
122 1 14 SER HA 1 17 GLU H 1.800 . 5.000 4.863 4.169 5.089 0.089 9 0 "[ . 1]" 1
123 1 14 SER HB2 1 15 TYR H 1.800 . 5.500 4.158 2.424 4.661 . 0 0 "[ . 1]" 1
124 1 14 SER HB3 1 15 TYR H 1.800 . 5.500 3.863 1.839 4.684 . 0 0 "[ . 1]" 1
125 1 15 TYR H 1 15 TYR HB2 1.800 . 3.800 3.014 2.189 3.869 0.069 2 0 "[ . 1]" 1
126 1 15 TYR H 1 15 TYR HB3 1.800 . 3.800 3.675 3.238 3.979 0.179 5 0 "[ . 1]" 1
127 1 15 TYR H 1 15 TYR QD 1.800 . 5.600 3.539 2.407 4.240 . 0 0 "[ . 1]" 1
128 1 15 TYR H 1 16 ASP H 1.800 . 3.300 2.566 1.837 3.233 . 0 0 "[ . 1]" 1
129 1 15 TYR H 1 18 TYR H 1.800 . 5.000 4.319 3.070 5.164 0.164 5 0 "[ . 1]" 1
130 1 15 TYR HA 1 15 TYR QD 1.800 . 5.100 2.841 2.033 3.633 . 0 0 "[ . 1]" 1
131 1 15 TYR HA 1 16 ASP H 1.800 . 2.800 2.781 2.420 2.967 0.167 5 0 "[ . 1]" 1
132 1 15 TYR HA 1 17 GLU H 1.800 . 5.000 4.379 3.694 5.029 0.029 7 0 "[ . 1]" 1
133 1 15 TYR HA 1 18 TYR H 1.800 . 5.000 4.820 4.230 5.216 0.216 4 0 "[ . 1]" 1
134 1 15 TYR HB2 1 16 ASP H 1.800 . 5.000 4.387 3.936 4.682 . 0 0 "[ . 1]" 1
135 1 15 TYR HB3 1 16 ASP H 1.800 . 5.000 4.346 3.984 4.643 . 0 0 "[ . 1]" 1
136 1 15 TYR QD 1 16 ASP H 1.800 . 5.600 4.355 3.381 4.943 . 0 0 "[ . 1]" 1
137 1 15 TYR QD 1 16 ASP HA 1.800 . 7.300 5.624 3.986 6.636 . 0 0 "[ . 1]" 1
138 1 15 TYR QD 1 17 GLU H 1.800 . 7.300 5.533 4.920 6.131 . 0 0 "[ . 1]" 1
139 1 16 ASP H 1 16 ASP HB2 1.800 . 3.300 3.073 2.884 3.284 . 0 0 "[ . 1]" 1
140 1 16 ASP H 1 16 ASP HB3 1.800 . 3.300 3.301 3.153 3.362 0.062 6 0 "[ . 1]" 1
141 1 16 ASP H 1 17 GLU H 1.800 . 3.300 2.613 1.792 3.193 0.008 8 0 "[ . 1]" 1
142 1 16 ASP H 1 18 TYR H 1.800 . 5.000 4.090 3.415 4.751 . 0 0 "[ . 1]" 1
143 1 16 ASP HA 1 17 GLU H 1.800 . 2.800 2.801 2.577 2.972 0.172 8 0 "[ . 1]" 1
144 1 16 ASP HA 1 18 TYR H 1.800 . 5.000 4.396 3.691 5.056 0.056 10 0 "[ . 1]" 1
145 1 16 ASP HA 1 19 ARG H 1.800 . 5.000 4.709 3.776 5.085 0.085 4 0 "[ . 1]" 1
146 1 16 ASP HB2 1 17 GLU H 1.800 . 5.000 4.552 4.352 4.692 . 0 0 "[ . 1]" 1
147 1 16 ASP HB3 1 17 GLU H 1.800 . 5.000 4.192 3.960 4.433 . 0 0 "[ . 1]" 1
148 1 17 GLU H 1 17 GLU QB 1.800 . 3.800 2.821 2.538 3.096 . 0 0 "[ . 1]" 1
149 1 17 GLU H 1 17 GLU HG2 1.800 . 5.000 4.322 3.756 4.800 . 0 0 "[ . 1]" 1
150 1 17 GLU H 1 17 GLU HG3 1.800 . 5.000 3.952 2.947 4.975 . 0 0 "[ . 1]" 1
151 1 17 GLU H 1 18 TYR H 1.800 . 3.300 2.169 1.752 3.131 0.048 4 0 "[ . 1]" 1
152 1 17 GLU H 1 19 ARG H 1.800 . 5.000 3.623 2.459 4.395 . 0 0 "[ . 1]" 1
153 1 17 GLU H 1 20 TYR H 1.800 . 5.000 4.727 3.740 5.160 0.160 6 0 "[ . 1]" 1
154 1 17 GLU HA 1 17 GLU HG2 1.800 . 3.800 2.702 2.051 3.345 . 0 0 "[ . 1]" 1
155 1 17 GLU HA 1 17 GLU HG3 1.800 . 3.800 2.701 2.142 3.377 . 0 0 "[ . 1]" 1
156 1 17 GLU HA 1 18 TYR H 1.800 . 3.300 3.136 2.552 3.501 0.201 1 0 "[ . 1]" 1
157 1 17 GLU HA 1 19 ARG H 1.800 . 5.000 4.078 2.946 5.029 0.029 9 0 "[ . 1]" 1
158 1 17 GLU HA 1 20 TYR H 1.800 . 5.000 4.754 3.035 5.158 0.158 5 0 "[ . 1]" 1
159 1 17 GLU QB 1 18 TYR H 1.800 . 4.300 3.350 2.698 3.928 . 0 0 "[ . 1]" 1
160 1 17 GLU HG2 1 18 TYR H 1.800 . 5.000 4.576 3.470 5.017 0.017 6 0 "[ . 1]" 1
161 1 17 GLU HG3 1 18 TYR H 1.800 . 5.000 4.800 4.453 5.054 0.054 4 0 "[ . 1]" 1
162 1 18 TYR H 1 18 TYR HB2 1.800 . 3.800 2.913 2.141 3.954 0.154 7 0 "[ . 1]" 1
163 1 18 TYR H 1 18 TYR HB3 1.800 . 3.800 3.165 2.437 3.866 0.066 6 0 "[ . 1]" 1
164 1 18 TYR H 1 18 TYR QD 1.800 . 5.600 3.582 2.119 4.386 . 0 0 "[ . 1]" 1
165 1 18 TYR H 1 19 ARG H 1.800 . 3.800 2.631 1.833 3.211 . 0 0 "[ . 1]" 1
166 1 18 TYR H 1 20 TYR H 1.800 . 5.000 3.988 3.237 4.724 . 0 0 "[ . 1]" 1
167 1 18 TYR H 1 21 ARG H 1.800 . 5.000 4.793 3.614 5.065 0.065 3 0 "[ . 1]" 1
168 1 18 TYR HA 1 18 TYR QD 1.800 . 5.100 2.777 2.218 3.703 . 0 0 "[ . 1]" 1
169 1 18 TYR HA 1 19 ARG H 1.800 . 3.300 3.136 2.668 3.529 0.229 1 0 "[ . 1]" 1
170 1 18 TYR HA 1 20 TYR H 1.800 . 5.000 4.279 3.207 5.024 0.024 10 0 "[ . 1]" 1
171 1 18 TYR HA 1 21 ARG H 1.800 . 5.000 4.790 4.150 5.152 0.152 10 0 "[ . 1]" 1
172 1 18 TYR HB2 1 19 ARG H 1.800 . 5.000 4.128 2.776 4.666 . 0 0 "[ . 1]" 1
173 1 18 TYR HB3 1 19 ARG H 1.800 . 5.000 3.792 2.646 4.627 . 0 0 "[ . 1]" 1
174 1 18 TYR QD 1 19 ARG H 1.800 . 7.300 4.438 3.523 4.977 . 0 0 "[ . 1]" 1
175 1 18 TYR QD 1 20 TYR QD 1.800 . 7.900 5.502 4.163 6.681 . 0 0 "[ . 1]" 1
176 1 19 ARG H 1 19 ARG HB2 1.800 . 3.300 2.962 2.609 3.169 . 0 0 "[ . 1]" 1
177 1 19 ARG H 1 19 ARG HB3 1.800 . 3.300 3.169 2.718 3.507 0.207 5 0 "[ . 1]" 1
178 1 19 ARG H 1 19 ARG HG2 1.800 . 5.000 4.780 4.568 5.013 0.013 5 0 "[ . 1]" 1
179 1 19 ARG H 1 19 ARG HG3 1.800 . 5.000 4.545 4.450 4.805 . 0 0 "[ . 1]" 1
180 1 19 ARG H 1 20 TYR H 1.800 . 3.800 2.785 2.405 3.165 . 0 0 "[ . 1]" 1
181 1 19 ARG H 1 21 ARG H 1.800 . 5.000 4.286 3.594 4.782 . 0 0 "[ . 1]" 1
182 1 19 ARG HA 1 19 ARG HG2 1.800 . 3.300 3.153 2.662 3.395 0.095 5 0 "[ . 1]" 1
183 1 19 ARG HA 1 19 ARG HG3 1.800 . 3.300 2.407 2.140 3.014 . 0 0 "[ . 1]" 1
184 1 19 ARG HA 1 20 TYR H 1.800 . 2.800 2.829 2.521 2.948 0.148 5 0 "[ . 1]" 1
185 1 19 ARG HA 1 21 ARG H 1.800 . 5.000 4.574 3.466 5.066 0.066 10 0 "[ . 1]" 1
186 1 19 ARG QB 1 20 TYR QD 1.800 . 7.800 4.550 2.650 5.975 . 0 0 "[ . 1]" 1
187 1 19 ARG HB2 1 20 TYR H 1.800 . 5.000 4.570 4.491 4.666 . 0 0 "[ . 1]" 1
188 1 19 ARG HB3 1 20 TYR H 1.800 . 5.000 4.144 3.935 4.419 . 0 0 "[ . 1]" 1
189 1 19 ARG QG 1 20 TYR QD 1.800 . 7.800 4.108 2.612 5.718 . 0 0 "[ . 1]" 1
190 1 19 ARG HG2 1 20 TYR H 1.800 . 5.000 4.676 3.944 5.002 0.002 9 0 "[ . 1]" 1
191 1 19 ARG HG3 1 20 TYR H 1.800 . 5.000 4.796 4.645 5.107 0.107 10 0 "[ . 1]" 1
192 1 20 TYR H 1 20 TYR HB2 1.800 . 3.800 3.339 2.801 3.890 0.090 4 0 "[ . 1]" 1
193 1 20 TYR H 1 20 TYR HB3 1.800 . 3.800 3.735 2.902 3.995 0.195 3 0 "[ . 1]" 1
194 1 20 TYR H 1 20 TYR QD 1.800 . 5.600 3.229 2.125 4.405 . 0 0 "[ . 1]" 1
195 1 20 TYR H 1 21 ARG H 1.800 . 3.300 2.395 1.756 3.114 0.044 5 0 "[ . 1]" 1
196 1 20 TYR HA 1 20 TYR QD 1.800 . 5.100 2.756 2.001 3.705 . 0 0 "[ . 1]" 1
197 1 20 TYR HA 1 21 ARG H 1.800 . 3.300 3.002 2.519 3.503 0.203 2 0 "[ . 1]" 1
198 1 20 TYR HA 1 22 SER H 1.800 . 5.000 4.093 3.421 5.030 0.030 7 0 "[ . 1]" 1
199 1 20 TYR HB2 1 21 ARG H 1.800 . 5.000 4.032 2.652 4.674 . 0 0 "[ . 1]" 1
200 1 20 TYR HB3 1 21 ARG H 1.800 . 5.000 4.165 3.477 4.618 . 0 0 "[ . 1]" 1
201 1 20 TYR QD 1 21 ARG H 1.800 . 7.300 4.499 3.482 4.980 . 0 0 "[ . 1]" 1
202 1 21 ARG H 1 21 ARG HB2 1.800 . 3.300 2.663 2.207 3.282 . 0 0 "[ . 1]" 1
203 1 21 ARG H 1 21 ARG HB3 1.800 . 3.300 3.114 2.679 3.489 0.189 6 0 "[ . 1]" 1
204 1 21 ARG H 1 21 ARG HG2 1.800 . 5.000 4.702 4.382 4.989 . 0 0 "[ . 1]" 1
205 1 21 ARG H 1 21 ARG HG3 1.800 . 5.000 4.375 3.699 4.816 . 0 0 "[ . 1]" 1
206 1 21 ARG H 1 22 SER H 1.800 . 3.300 3.143 2.719 3.563 0.263 10 0 "[ . 1]" 1
207 1 21 ARG H 1 23 VAL H 1.800 . 5.000 4.636 3.380 5.125 0.125 4 0 "[ . 1]" 1
208 1 21 ARG HA 1 21 ARG HG2 1.800 . 3.300 2.837 2.249 3.511 0.211 4 0 "[ . 1]" 1
209 1 21 ARG HA 1 21 ARG HG3 1.800 . 3.300 2.355 1.951 2.809 . 0 0 "[ . 1]" 1
210 1 21 ARG HA 1 22 SER H 1.800 . 2.800 2.671 2.293 2.910 0.110 2 0 "[ . 1]" 1
211 1 21 ARG HA 1 23 VAL H 1.800 . 5.000 4.193 3.277 4.905 . 0 0 "[ . 1]" 1
212 1 21 ARG HB2 1 22 SER H 1.800 . 5.500 4.573 4.197 4.680 . 0 0 "[ . 1]" 1
213 1 21 ARG HB3 1 22 SER H 1.800 . 5.500 4.265 4.198 4.337 . 0 0 "[ . 1]" 1
214 1 21 ARG HG2 1 22 SER H 1.800 . 5.500 4.777 3.809 5.621 0.121 4 0 "[ . 1]" 1
215 1 21 ARG HG3 1 22 SER H 1.800 . 5.500 4.759 4.323 5.376 . 0 0 "[ . 1]" 1
216 1 22 SER H 1 22 SER QB 1.800 . 3.800 3.026 2.178 3.532 . 0 0 "[ . 1]" 1
217 1 22 SER H 1 23 VAL H 1.800 . 3.300 2.431 1.928 3.428 0.128 7 0 "[ . 1]" 1
218 1 22 SER H 1 25 LYS H 1.800 . 5.000 5.011 4.819 5.181 0.181 7 0 "[ . 1]" 1
219 1 22 SER HA 1 23 VAL H 1.800 . 2.800 2.785 2.590 2.962 0.162 4 0 "[ . 1]" 1
220 1 22 SER HA 1 24 ILE H 1.800 . 5.000 3.859 3.056 5.001 0.001 8 0 "[ . 1]" 1
221 1 22 SER HA 1 25 LYS H 1.800 . 5.000 4.076 2.984 5.042 0.042 10 0 "[ . 1]" 1
222 1 22 SER QB 1 23 VAL H 1.800 . 5.500 3.898 3.676 3.991 . 0 0 "[ . 1]" 1
223 1 23 VAL H 1 23 VAL HB 1.800 . 2.800 2.664 2.427 2.838 0.038 8 0 "[ . 1]" 1
224 1 23 VAL H 1 23 VAL MG1 1.800 . 6.000 2.981 1.813 3.952 . 0 0 "[ . 1]" 1
225 1 23 VAL H 1 23 VAL MG2 1.800 . 4.300 3.135 1.956 3.757 . 0 0 "[ . 1]" 1
226 1 23 VAL H 1 24 ILE H 1.800 . 3.300 2.726 2.250 3.331 0.031 4 0 "[ . 1]" 1
227 1 23 VAL H 1 25 LYS H 1.800 . 5.000 3.652 3.075 4.389 . 0 0 "[ . 1]" 1
228 1 23 VAL HA 1 23 VAL MG1 1.800 . 5.500 2.705 2.100 3.201 . 0 0 "[ . 1]" 1
229 1 23 VAL HA 1 23 VAL MG2 1.800 . 4.300 2.423 2.340 2.599 . 0 0 "[ . 1]" 1
230 1 23 VAL HA 1 24 ILE H 1.800 . 5.000 3.393 2.657 3.592 . 0 0 "[ . 1]" 1
231 1 23 VAL HB 1 24 ILE H 1.800 . 5.000 3.529 2.142 4.331 . 0 0 "[ . 1]" 1
232 1 23 VAL MG1 1 24 ILE H 1.800 . 6.000 2.781 1.766 4.115 0.034 3 0 "[ . 1]" 1
233 1 24 ILE H 1 24 ILE HB 1.800 . 2.800 2.582 2.197 2.856 0.056 4 0 "[ . 1]" 1
234 1 24 ILE H 1 24 ILE MD 1.800 . 4.300 3.089 1.828 3.505 . 0 0 "[ . 1]" 1
235 1 24 ILE H 1 24 ILE HG12 1.800 . 5.000 4.210 2.686 5.007 0.007 10 0 "[ . 1]" 1
236 1 24 ILE H 1 24 ILE HG13 1.800 . 5.000 3.977 2.836 4.717 . 0 0 "[ . 1]" 1
237 1 24 ILE H 1 24 ILE MG 1.800 . 6.000 3.538 2.771 3.911 . 0 0 "[ . 1]" 1
238 1 24 ILE H 1 25 LYS H 1.800 . 3.300 2.737 2.145 3.026 . 0 0 "[ . 1]" 1
239 1 24 ILE HA 1 24 ILE MD 1.800 . 4.300 2.594 1.870 3.722 . 0 0 "[ . 1]" 1
240 1 24 ILE HA 1 24 ILE MG 1.800 . 6.000 2.690 2.189 3.174 . 0 0 "[ . 1]" 1
241 1 24 ILE HA 1 25 LYS H 1.800 . 2.800 2.922 2.808 3.055 0.255 6 0 "[ . 1]" 1
242 1 24 ILE HB 1 25 LYS H 1.800 . 5.000 4.228 4.013 4.587 . 0 0 "[ . 1]" 1
243 1 24 ILE MG 1 25 LYS H 1.800 . 6.000 3.823 3.448 4.170 . 0 0 "[ . 1]" 1
244 1 25 LYS H 1 25 LYS HB2 1.800 . 3.800 3.145 2.470 3.885 0.085 10 0 "[ . 1]" 1
245 1 25 LYS H 1 25 LYS HB3 1.800 . 3.800 3.465 2.757 3.975 0.175 6 0 "[ . 1]" 1
246 1 25 LYS H 1 25 LYS QG 1.800 . 5.500 3.685 2.362 4.503 . 0 0 "[ . 1]" 1
247 1 25 LYS HA 1 25 LYS QG 1.800 . 3.800 2.300 1.984 3.289 . 0 0 "[ . 1]" 1
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