NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637882 |
6dzc   |
30489 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dzc
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 172
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 179.300
_Distance_constraint_stats_list.Viol_max 0.294
_Distance_constraint_stats_list.Viol_rms 0.0385
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0757
_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 GLY 0.034 0.034 1 0 "[ . 1]"
1 2 SER 0.181 0.112 5 0 "[ . 1]"
1 3 ARG 0.822 0.232 7 0 "[ . 1]"
1 4 GLY 1.351 0.232 7 0 "[ . 1]"
1 5 PHE 0.964 0.087 1 0 "[ . 1]"
1 6 ARG 2.324 0.200 10 0 "[ . 1]"
1 7 PHE 3.270 0.202 10 0 "[ . 1]"
1 8 DPR 0.000 0.000 . 0 "[ . 1]"
1 9 PRO 0.160 0.022 4 0 "[ . 1]"
1 10 LYS 5.593 0.270 1 0 "[ . 1]"
1 11 ILE 5.690 0.294 8 0 "[ . 1]"
1 12 ILE 1.436 0.225 6 0 "[ . 1]"
1 13 ARG 0.935 0.256 10 0 "[ . 1]"
1 14 ASN 1.236 0.256 10 0 "[ . 1]"
1 15 GLU 0.463 0.183 1 0 "[ . 1]"
1 16 ARG 0.342 0.073 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 GLY HA2 1 2 SER H 4.500 2.900 6.100 3.259 2.866 3.536 0.034 1 0 "[ . 1]" 1
2 1 2 SER H 1 2 SER HB3 4.500 2.900 6.100 3.612 3.006 3.972 . 0 0 "[ . 1]" 1
3 1 2 SER HA 1 2 SER HB2 2.500 . 3.200 2.841 2.295 3.027 . 0 0 "[ . 1]" 1
4 1 2 SER HA 1 2 SER HB3 2.500 . 3.200 2.571 2.298 2.959 . 0 0 "[ . 1]" 1
5 1 2 SER HA 1 3 ARG H 2.500 . 3.200 2.863 2.368 3.312 0.112 5 0 "[ . 1]" 1
6 1 3 ARG H 1 3 ARG HA 3.500 2.300 4.700 2.806 2.296 2.964 0.004 6 0 "[ . 1]" 1
7 1 3 ARG H 1 3 ARG HB2 4.500 2.900 6.100 3.138 2.852 3.722 0.048 9 0 "[ . 1]" 1
8 1 3 ARG H 1 3 ARG HB3 3.500 2.300 4.700 3.680 2.282 4.044 0.018 7 0 "[ . 1]" 1
9 1 3 ARG H 1 3 ARG HG2 4.500 2.900 6.100 3.557 2.893 4.538 0.007 6 0 "[ . 1]" 1
10 1 3 ARG H 1 3 ARG HG3 4.500 2.900 6.100 3.316 2.812 5.072 0.088 5 0 "[ . 1]" 1
11 1 3 ARG HA 1 3 ARG HB2 3.500 2.300 4.700 2.897 2.298 3.029 0.002 7 0 "[ . 1]" 1
12 1 3 ARG HA 1 3 ARG HB3 2.500 . 3.200 2.501 2.294 3.018 . 0 0 "[ . 1]" 1
13 1 3 ARG HA 1 3 ARG HG2 3.500 2.300 4.700 2.726 2.329 3.742 . 0 0 "[ . 1]" 1
14 1 3 ARG HA 1 3 ARG HG3 4.500 2.900 6.100 3.255 2.794 3.687 0.106 5 0 "[ . 1]" 1
15 1 3 ARG HA 1 4 GLY H 2.500 . 3.200 2.395 2.134 3.432 0.232 7 0 "[ . 1]" 1
16 1 3 ARG HB2 1 4 GLY H 4.500 2.900 6.100 4.041 3.714 4.398 . 0 0 "[ . 1]" 1
17 1 3 ARG HB3 1 4 GLY H 4.500 2.900 6.100 3.445 2.885 4.518 0.015 6 0 "[ . 1]" 1
18 1 3 ARG HB3 1 14 ASN QD 4.500 2.900 6.100 5.314 2.894 6.110 0.010 1 0 "[ . 1]" 1
19 1 3 ARG HG3 1 4 GLY H 4.500 2.900 6.100 4.966 4.009 5.430 . 0 0 "[ . 1]" 1
20 1 4 GLY H 1 4 GLY HA2 2.500 . 3.200 2.715 2.302 2.957 . 0 0 "[ . 1]" 1
21 1 4 GLY H 1 4 GLY HA3 2.500 . 3.200 2.726 2.554 2.826 . 0 0 "[ . 1]" 1
22 1 4 GLY H 1 5 PHE HB3 4.500 2.900 6.100 5.479 3.734 6.123 0.023 6 0 "[ . 1]" 1
23 1 4 GLY QA 1 12 ILE MD 3.500 2.300 4.700 4.678 4.163 4.784 0.084 4 0 "[ . 1]" 1
24 1 4 GLY HA2 1 5 PHE H 2.500 . 3.200 2.420 2.143 2.684 . 0 0 "[ . 1]" 1
25 1 4 GLY HA2 1 13 ARG HA 3.500 2.300 4.700 2.706 2.372 3.090 . 0 0 "[ . 1]" 1
26 1 4 GLY HA2 1 13 ARG HB3 3.500 2.300 4.700 4.696 4.475 4.839 0.139 5 0 "[ . 1]" 1
27 1 4 GLY HA3 1 5 PHE H 2.500 . 3.200 2.800 2.453 3.287 0.087 1 0 "[ . 1]" 1
28 1 4 GLY HA3 1 13 ARG HA 4.500 2.900 6.100 2.912 2.802 3.138 0.098 5 0 "[ . 1]" 1
29 1 5 PHE H 1 5 PHE HA 2.500 . 3.200 2.835 2.751 2.929 . 0 0 "[ . 1]" 1
30 1 5 PHE H 1 5 PHE HB2 3.500 2.300 4.700 3.467 3.281 3.834 . 0 0 "[ . 1]" 1
31 1 5 PHE H 1 5 PHE HB3 2.500 . 3.200 3.174 2.890 3.261 0.061 8 0 "[ . 1]" 1
32 1 5 PHE H 1 5 PHE QD 3.500 2.300 4.700 4.470 4.374 4.523 . 0 0 "[ . 1]" 1
33 1 5 PHE H 1 6 ARG H 4.500 2.900 6.100 4.165 3.855 4.398 . 0 0 "[ . 1]" 1
34 1 5 PHE H 1 11 ILE MD 3.500 2.300 4.700 4.076 3.549 4.655 . 0 0 "[ . 1]" 1
35 1 5 PHE H 1 12 ILE H 3.500 2.300 4.700 2.640 2.386 3.216 . 0 0 "[ . 1]" 1
36 1 5 PHE H 1 12 ILE HA 3.500 2.300 4.700 4.237 4.106 4.770 0.070 6 0 "[ . 1]" 1
37 1 5 PHE H 1 12 ILE HB 3.500 2.300 4.700 2.424 2.248 3.680 0.052 5 0 "[ . 1]" 1
38 1 5 PHE H 1 12 ILE QG 4.500 2.900 6.100 3.834 3.572 4.808 . 0 0 "[ . 1]" 1
39 1 5 PHE H 1 12 ILE O 2.000 . 2.500 1.971 1.673 2.340 . 0 0 "[ . 1]" 1
40 1 5 PHE HA 1 5 PHE HB2 3.500 2.300 4.700 2.501 2.323 2.608 . 0 0 "[ . 1]" 1
41 1 5 PHE HA 1 5 PHE HB3 4.500 2.900 6.100 3.014 2.998 3.028 . 0 0 "[ . 1]" 1
42 1 5 PHE HA 1 6 ARG H 2.500 . 3.200 2.299 2.151 2.437 . 0 0 "[ . 1]" 1
43 1 5 PHE HB2 1 5 PHE QD 2.500 . 3.200 2.513 2.326 2.602 . 0 0 "[ . 1]" 1
44 1 5 PHE HB2 1 6 ARG H 3.500 2.300 4.700 4.033 3.845 4.465 . 0 0 "[ . 1]" 1
45 1 5 PHE HB3 1 5 PHE QD 2.500 . 3.200 2.363 2.314 2.538 . 0 0 "[ . 1]" 1
46 1 5 PHE HB3 1 6 ARG H 3.500 2.300 4.700 3.789 3.341 4.418 . 0 0 "[ . 1]" 1
47 1 5 PHE HB3 1 7 PHE QD 3.500 2.300 4.700 4.200 3.420 4.733 0.033 5 0 "[ . 1]" 1
48 1 5 PHE QD 1 6 ARG H 4.500 2.900 6.100 2.997 2.839 3.349 0.061 4 0 "[ . 1]" 1
49 1 5 PHE QD 1 10 LYS QD 4.500 2.900 6.100 5.938 5.392 6.134 0.034 4 0 "[ . 1]" 1
50 1 5 PHE O 1 12 ILE H 2.000 . 2.500 1.859 1.664 2.505 0.005 1 0 "[ . 1]" 1
51 1 6 ARG H 1 6 ARG HA 3.500 2.300 4.700 2.916 2.794 2.963 . 0 0 "[ . 1]" 1
52 1 6 ARG H 1 6 ARG HB2 2.500 . 3.200 2.429 2.048 2.752 . 0 0 "[ . 1]" 1
53 1 6 ARG H 1 6 ARG HB3 2.500 . 3.200 3.092 2.879 3.254 0.054 1 0 "[ . 1]" 1
54 1 6 ARG H 1 6 ARG HG2 4.500 2.900 6.100 4.656 4.395 4.804 . 0 0 "[ . 1]" 1
55 1 6 ARG H 1 6 ARG HG3 4.500 2.900 6.100 4.395 4.226 4.588 . 0 0 "[ . 1]" 1
56 1 6 ARG H 1 7 PHE H 4.500 2.900 6.100 4.431 4.253 4.622 . 0 0 "[ . 1]" 1
57 1 6 ARG HA 1 6 ARG HB2 4.500 2.900 6.100 2.778 2.700 2.856 0.200 10 0 "[ . 1]" 1
58 1 6 ARG HA 1 6 ARG HB3 4.500 2.900 6.100 2.936 2.869 2.992 0.031 3 0 "[ . 1]" 1
59 1 6 ARG HA 1 6 ARG HG2 4.500 2.900 6.100 3.081 2.770 3.528 0.130 9 0 "[ . 1]" 1
60 1 6 ARG HA 1 7 PHE H 2.500 . 3.200 2.173 2.142 2.218 . 0 0 "[ . 1]" 1
61 1 6 ARG HB2 1 7 PHE H 3.500 2.300 4.700 4.474 4.366 4.534 . 0 0 "[ . 1]" 1
62 1 6 ARG HB3 1 7 PHE H 3.500 2.300 4.700 3.765 3.513 3.949 . 0 0 "[ . 1]" 1
63 1 6 ARG HG2 1 11 ILE MD 4.500 2.900 6.100 5.595 5.434 5.783 . 0 0 "[ . 1]" 1
64 1 6 ARG HG3 1 7 PHE H 4.500 2.900 6.100 3.392 2.906 3.789 . 0 0 "[ . 1]" 1
65 1 6 ARG HG3 1 11 ILE QG 3.500 2.300 4.700 4.461 4.227 4.720 0.020 9 0 "[ . 1]" 1
66 1 6 ARG HG3 1 11 ILE MG 2.500 . 3.200 2.223 2.075 2.399 . 0 0 "[ . 1]" 1
67 1 7 PHE H 1 7 PHE HA 4.500 2.900 6.100 2.948 2.944 2.955 . 0 0 "[ . 1]" 1
68 1 7 PHE H 1 7 PHE HB2 3.500 2.300 4.700 2.683 2.523 2.838 . 0 0 "[ . 1]" 1
69 1 7 PHE H 1 7 PHE HB3 3.500 2.300 4.700 3.327 3.165 3.495 . 0 0 "[ . 1]" 1
70 1 7 PHE H 1 7 PHE QD 4.500 2.900 6.100 4.295 4.167 4.376 . 0 0 "[ . 1]" 1
71 1 7 PHE H 1 10 LYS H 3.500 2.300 4.700 3.625 3.532 3.694 . 0 0 "[ . 1]" 1
72 1 7 PHE H 1 10 LYS HA 3.500 2.300 4.700 4.817 4.784 4.843 0.143 1 0 "[ . 1]" 1
73 1 7 PHE H 1 10 LYS QB 4.500 2.900 6.100 4.304 3.638 4.676 . 0 0 "[ . 1]" 1
74 1 7 PHE H 1 10 LYS O 2.000 . 2.500 1.667 1.622 1.718 . 0 0 "[ . 1]" 1
75 1 7 PHE H 1 12 ILE MD 4.500 2.900 6.100 5.154 3.536 5.537 . 0 0 "[ . 1]" 1
76 1 7 PHE HA 1 7 PHE HB2 2.500 . 3.200 2.815 2.711 2.908 . 0 0 "[ . 1]" 1
77 1 7 PHE HA 1 7 PHE HB3 4.500 2.900 6.100 2.894 2.818 2.966 0.082 10 0 "[ . 1]" 1
78 1 7 PHE HA 1 8 DPR HD2 2.500 . 3.200 2.368 2.345 2.411 . 0 0 "[ . 1]" 1
79 1 7 PHE HB2 1 10 LYS H 4.500 2.900 6.100 4.445 4.199 4.730 . 0 0 "[ . 1]" 1
80 1 7 PHE HB3 1 7 PHE QD 4.500 2.900 6.100 2.731 2.698 2.777 0.202 10 0 "[ . 1]" 1
81 1 7 PHE QD 1 10 LYS QB 4.500 2.900 6.100 4.355 4.142 4.637 . 0 0 "[ . 1]" 1
82 1 7 PHE QD 1 12 ILE HB 4.500 2.900 6.100 5.854 5.190 6.134 0.034 4 0 "[ . 1]" 1
83 1 7 PHE O 1 10 LYS H 2.000 . 2.500 1.705 1.673 1.736 . 0 0 "[ . 1]" 1
84 1 8 DPR HA 1 8 DPR HB2 2.500 . 3.200 2.325 2.323 2.326 . 0 0 "[ . 1]" 1
85 1 8 DPR HA 1 8 DPR HD2 4.500 2.900 6.100 3.253 3.217 3.287 . 0 0 "[ . 1]" 1
86 1 8 DPR HA 1 8 DPR HG2 4.500 2.900 6.100 2.970 2.965 2.976 . 0 0 "[ . 1]" 1
87 1 8 DPR HA 1 9 PRO HD2 2.500 . 3.200 2.439 2.419 2.457 . 0 0 "[ . 1]" 1
88 1 8 DPR HA 1 9 PRO HD3 2.500 . 3.200 2.325 2.311 2.341 . 0 0 "[ . 1]" 1
89 1 8 DPR HA 1 10 LYS H 3.500 2.300 4.700 3.847 3.814 3.881 . 0 0 "[ . 1]" 1
90 1 8 DPR HB2 1 8 DPR HD2 4.500 2.900 6.100 3.925 3.911 3.939 . 0 0 "[ . 1]" 1
91 1 8 DPR HD2 1 8 DPR HG2 2.500 . 3.200 2.290 2.288 2.291 . 0 0 "[ . 1]" 1
92 1 9 PRO HA 1 9 PRO HB2 2.500 . 3.200 2.726 2.715 2.744 . 0 0 "[ . 1]" 1
93 1 9 PRO HA 1 9 PRO HB3 2.500 . 3.200 2.306 2.300 2.314 . 0 0 "[ . 1]" 1
94 1 9 PRO HA 1 10 LYS H 2.500 . 3.200 3.213 3.201 3.222 0.022 4 0 "[ . 1]" 1
95 1 9 PRO HB2 1 9 PRO HD2 4.500 2.900 6.100 4.032 4.024 4.034 . 0 0 "[ . 1]" 1
96 1 9 PRO HB2 1 9 PRO HD3 3.500 2.300 4.700 3.959 3.957 3.963 . 0 0 "[ . 1]" 1
97 1 9 PRO HB2 1 10 LYS H 4.500 2.900 6.100 4.114 4.081 4.157 . 0 0 "[ . 1]" 1
98 1 9 PRO HB3 1 9 PRO HD2 3.500 2.300 4.700 3.891 3.882 3.904 . 0 0 "[ . 1]" 1
99 1 9 PRO HB3 1 9 PRO HD3 2.500 . 3.200 3.044 3.036 3.062 . 0 0 "[ . 1]" 1
100 1 9 PRO HB3 1 10 LYS H 4.500 2.900 6.100 4.589 4.564 4.609 . 0 0 "[ . 1]" 1
101 1 9 PRO HD2 1 9 PRO HG3 3.500 2.300 4.700 2.741 2.738 2.748 . 0 0 "[ . 1]" 1
102 1 9 PRO HD2 1 10 LYS H 2.500 . 3.200 3.182 3.122 3.219 0.019 1 0 "[ . 1]" 1
103 1 9 PRO HD3 1 9 PRO HG3 3.500 2.300 4.700 2.307 2.305 2.309 . 0 0 "[ . 1]" 1
104 1 9 PRO HD3 1 10 LYS H 4.500 2.900 6.100 4.136 4.094 4.168 . 0 0 "[ . 1]" 1
105 1 10 LYS H 1 10 LYS HA 3.500 2.300 4.700 2.886 2.861 2.915 . 0 0 "[ . 1]" 1
106 1 10 LYS H 1 10 LYS QB 2.500 . 3.200 2.797 2.720 2.862 . 0 0 "[ . 1]" 1
107 1 10 LYS H 1 10 LYS HG2 4.500 2.900 6.100 4.383 3.999 4.639 . 0 0 "[ . 1]" 1
108 1 10 LYS H 1 10 LYS HG3 4.500 2.900 6.100 4.795 4.559 4.969 . 0 0 "[ . 1]" 1
109 1 10 LYS H 1 11 ILE H 4.500 2.900 6.100 4.310 4.261 4.367 . 0 0 "[ . 1]" 1
110 1 10 LYS HA 1 10 LYS QB 2.500 . 3.200 2.334 2.203 2.433 . 0 0 "[ . 1]" 1
111 1 10 LYS HA 1 10 LYS QD 3.500 2.300 4.700 4.081 3.979 4.225 . 0 0 "[ . 1]" 1
112 1 10 LYS HA 1 10 LYS HG2 4.500 2.900 6.100 3.096 2.728 3.603 0.172 10 0 "[ . 1]" 1
113 1 10 LYS HA 1 10 LYS HG3 4.500 2.900 6.100 2.776 2.688 2.891 0.212 9 0 "[ . 1]" 1
114 1 10 LYS HA 1 11 ILE H 2.500 . 3.200 2.261 2.238 2.297 . 0 0 "[ . 1]" 1
115 1 10 LYS QB 1 11 ILE H 2.500 . 3.200 3.397 3.349 3.470 0.270 1 0 "[ . 1]" 1
116 1 10 LYS QB 1 12 ILE MD 4.500 2.900 6.100 4.323 4.099 4.867 . 0 0 "[ . 1]" 1
117 1 10 LYS HG2 1 11 ILE H 2.500 . 3.200 2.490 1.921 3.242 0.042 4 0 "[ . 1]" 1
118 1 11 ILE H 1 11 ILE HA 2.500 . 3.200 2.922 2.918 2.937 . 0 0 "[ . 1]" 1
119 1 11 ILE H 1 11 ILE HB 3.500 2.300 4.700 3.963 3.931 3.971 . 0 0 "[ . 1]" 1
120 1 11 ILE H 1 11 ILE MD 3.500 2.300 4.700 3.842 3.707 3.890 . 0 0 "[ . 1]" 1
121 1 11 ILE H 1 11 ILE QG 3.500 2.300 4.700 2.398 2.342 2.442 . 0 0 "[ . 1]" 1
122 1 11 ILE H 1 11 ILE MG 4.500 2.900 6.100 2.808 2.753 2.840 0.147 1 0 "[ . 1]" 1
123 1 11 ILE H 1 12 ILE H 4.500 2.900 6.100 4.308 4.232 4.343 . 0 0 "[ . 1]" 1
124 1 11 ILE HA 1 11 ILE MD 2.500 . 3.200 3.469 3.382 3.494 0.294 8 0 "[ . 1]" 1
125 1 11 ILE HA 1 11 ILE QG 4.500 2.900 6.100 3.392 3.380 3.434 . 0 0 "[ . 1]" 1
126 1 11 ILE HA 1 11 ILE MG 3.500 2.300 4.700 2.471 2.444 2.500 . 0 0 "[ . 1]" 1
127 1 11 ILE HA 1 12 ILE H 2.500 . 3.200 2.211 2.148 2.256 . 0 0 "[ . 1]" 1
128 1 12 ILE H 1 12 ILE HA 2.500 . 3.200 2.951 2.939 2.960 . 0 0 "[ . 1]" 1
129 1 12 ILE H 1 12 ILE HB 2.500 . 3.200 2.700 2.614 3.279 0.079 6 0 "[ . 1]" 1
130 1 12 ILE H 1 12 ILE MD 2.500 . 3.200 3.008 1.751 3.242 0.049 6 0 "[ . 1]" 1
131 1 12 ILE H 1 12 ILE QG 3.500 2.300 4.700 2.444 2.315 2.753 . 0 0 "[ . 1]" 1
132 1 12 ILE H 1 12 ILE MG 3.500 2.300 4.700 3.840 3.817 3.866 . 0 0 "[ . 1]" 1
133 1 12 ILE H 1 13 ARG H 4.500 2.900 6.100 4.465 4.088 4.547 . 0 0 "[ . 1]" 1
134 1 12 ILE HA 1 12 ILE MD 2.500 . 3.200 2.217 2.076 3.425 0.225 6 0 "[ . 1]" 1
135 1 12 ILE HA 1 12 ILE QG 4.500 2.900 6.100 3.068 2.944 3.096 . 0 0 "[ . 1]" 1
136 1 12 ILE HA 1 12 ILE MG 2.500 . 3.200 2.246 2.126 2.297 . 0 0 "[ . 1]" 1
137 1 12 ILE HA 1 13 ARG H 2.500 . 3.200 2.248 2.140 2.394 . 0 0 "[ . 1]" 1
138 1 12 ILE MD 1 13 ARG H 4.500 2.900 6.100 3.718 3.540 4.549 . 0 0 "[ . 1]" 1
139 1 12 ILE MD 1 14 ASN QD 4.500 2.900 6.100 6.015 5.467 6.184 0.084 5 0 "[ . 1]" 1
140 1 12 ILE QG 1 13 ARG H 4.500 2.900 6.100 4.596 4.418 4.777 . 0 0 "[ . 1]" 1
141 1 12 ILE MG 1 13 ARG H 2.500 . 3.200 2.285 1.916 3.188 . 0 0 "[ . 1]" 1
142 1 13 ARG H 1 13 ARG HA 2.500 . 3.200 2.861 2.777 2.953 . 0 0 "[ . 1]" 1
143 1 13 ARG H 1 13 ARG HB3 2.500 . 3.200 3.077 2.846 3.226 0.026 9 0 "[ . 1]" 1
144 1 13 ARG H 1 13 ARG HG2 4.500 2.900 6.100 4.031 2.869 4.987 0.031 1 0 "[ . 1]" 1
145 1 13 ARG H 1 13 ARG HG3 4.500 2.900 6.100 4.447 4.085 4.616 . 0 0 "[ . 1]" 1
146 1 13 ARG HA 1 13 ARG HB2 3.500 2.300 4.700 2.393 2.294 2.697 0.006 9 0 "[ . 1]" 1
147 1 13 ARG HA 1 13 ARG HB3 2.500 . 3.200 2.889 2.650 3.019 . 0 0 "[ . 1]" 1
148 1 13 ARG HA 1 13 ARG HG2 4.500 2.900 6.100 3.570 3.420 3.661 . 0 0 "[ . 1]" 1
149 1 13 ARG HA 1 13 ARG HG3 3.500 2.300 4.700 2.882 2.343 3.641 . 0 0 "[ . 1]" 1
150 1 13 ARG HA 1 14 ASN H 2.500 . 3.200 2.471 2.201 3.456 0.256 10 0 "[ . 1]" 1
151 1 14 ASN H 1 14 ASN HA 4.500 2.900 6.100 2.927 2.867 2.961 0.033 1 0 "[ . 1]" 1
152 1 14 ASN H 1 14 ASN QB 3.500 2.300 4.700 2.922 2.630 3.369 . 0 0 "[ . 1]" 1
153 1 14 ASN HA 1 15 GLU H 2.500 . 3.200 2.776 2.157 3.383 0.183 1 0 "[ . 1]" 1
154 1 14 ASN QB 1 14 ASN QD 2.500 2.300 3.200 2.472 2.290 2.739 0.010 9 0 "[ . 1]" 1
155 1 14 ASN QB 1 15 GLU H 2.500 . 3.200 2.540 1.761 3.253 0.053 9 0 "[ . 1]" 1
156 1 14 ASN QB 1 16 ARG H 4.500 2.900 6.100 3.668 2.847 6.110 0.053 1 0 "[ . 1]" 1
157 1 14 ASN QD 1 16 ARG HB2 4.500 2.900 6.100 5.959 4.792 6.151 0.051 5 0 "[ . 1]" 1
158 1 15 GLU H 1 15 GLU HA 2.500 . 3.200 2.703 2.300 2.944 . 0 0 "[ . 1]" 1
159 1 15 GLU H 1 15 GLU HB3 3.500 2.300 4.700 3.396 2.480 3.995 . 0 0 "[ . 1]" 1
160 1 15 GLU H 1 15 GLU HG2 4.500 2.900 6.100 4.491 2.894 5.242 0.006 2 0 "[ . 1]" 1
161 1 15 GLU H 1 15 GLU HG3 4.500 2.900 6.100 4.440 3.219 5.204 . 0 0 "[ . 1]" 1
162 1 15 GLU HA 1 15 GLU HB3 3.500 2.300 4.700 2.887 2.514 3.029 . 0 0 "[ . 1]" 1
163 1 15 GLU HA 1 15 GLU HG2 3.500 2.300 4.700 2.902 2.336 3.631 . 0 0 "[ . 1]" 1
164 1 15 GLU HA 1 15 GLU HG3 3.500 2.300 4.700 2.752 2.348 3.590 . 0 0 "[ . 1]" 1
165 1 15 GLU HG3 1 16 ARG H 4.500 2.900 6.100 4.782 3.675 5.861 . 0 0 "[ . 1]" 1
166 1 16 ARG H 1 16 ARG HA 2.500 . 3.200 2.827 2.315 2.960 . 0 0 "[ . 1]" 1
167 1 16 ARG H 1 16 ARG HB2 4.500 2.900 6.100 3.200 2.899 3.653 0.001 10 0 "[ . 1]" 1
168 1 16 ARG H 1 16 ARG HB3 2.500 . 3.200 3.084 2.481 3.273 0.073 6 0 "[ . 1]" 1
169 1 16 ARG H 1 16 ARG HG2 4.500 2.900 6.100 4.884 4.417 5.193 . 0 0 "[ . 1]" 1
170 1 16 ARG HA 1 16 ARG HB2 3.500 2.300 4.700 2.536 2.368 2.685 . 0 0 "[ . 1]" 1
171 1 16 ARG HA 1 16 ARG HB3 3.500 2.300 4.700 3.009 2.975 3.028 . 0 0 "[ . 1]" 1
172 1 16 ARG HA 1 16 ARG HG2 4.500 2.900 6.100 3.421 2.901 3.650 . 0 0 "[ . 1]" 1
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