NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637811 |
6dzb   |
30488 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dzb
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 186
_Distance_constraint_stats_list.Viol_count 288
_Distance_constraint_stats_list.Viol_total 171.665
_Distance_constraint_stats_list.Viol_max 0.341
_Distance_constraint_stats_list.Viol_rms 0.0330
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0596
_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 1.400 0.280 1 0 "[ . 1]"
1 2 SER 2.272 0.280 1 0 "[ . 1]"
1 3 ARG 1.233 0.341 3 0 "[ . 1]"
1 4 GLY 0.290 0.075 7 0 "[ . 1]"
1 5 PHE 0.394 0.066 9 0 "[ . 1]"
1 6 ARG 0.949 0.328 10 0 "[ . 1]"
1 7 PHE 3.077 0.186 8 0 "[ . 1]"
1 8 DPR 0.000 0.000 . 0 "[ . 1]"
1 9 PRO 0.707 0.057 4 0 "[ . 1]"
1 10 LYS 4.253 0.310 8 0 "[ . 1]"
1 11 ILE 0.429 0.109 9 0 "[ . 1]"
1 12 ILE 1.572 0.093 9 0 "[ . 1]"
1 13 PHE 3.382 0.215 2 0 "[ . 1]"
1 14 ASN 1.923 0.171 9 0 "[ . 1]"
1 15 GLU 1.286 0.326 6 0 "[ . 1]"
1 16 ARG 0.869 0.326 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 2.500 . 3.200 3.287 3.236 3.480 0.280 1 0 "[ . 1]" 1
2 1 1 GLY HA3 1 2 SER H 2.500 . 3.200 3.054 2.136 3.302 0.102 9 0 "[ . 1]" 1
3 1 2 SER H 1 2 SER HA 2.500 . 3.200 2.833 2.297 2.951 . 0 0 "[ . 1]" 1
4 1 2 SER H 1 2 SER HB2 2.500 . 3.200 3.100 2.587 3.287 0.087 10 0 "[ . 1]" 1
5 1 2 SER H 1 2 SER HB3 2.500 . 3.200 2.785 2.218 3.285 0.085 1 0 "[ . 1]" 1
6 1 2 SER H 1 3 ARG H 3.500 2.300 4.700 4.280 3.977 4.648 . 0 0 "[ . 1]" 1
7 1 2 SER HA 1 2 SER HB2 2.500 . 3.200 2.512 2.287 2.892 . 0 0 "[ . 1]" 1
8 1 2 SER HA 1 2 SER HB3 2.500 . 3.200 2.859 2.232 3.029 . 0 0 "[ . 1]" 1
9 1 2 SER HA 1 3 ARG H 2.500 . 3.200 2.787 2.289 3.092 . 0 0 "[ . 1]" 1
10 1 2 SER HB2 1 3 ARG H 2.500 . 3.200 3.218 3.053 3.303 0.103 3 0 "[ . 1]" 1
11 1 2 SER HB3 1 3 ARG H 3.500 2.300 4.700 2.769 2.281 3.648 0.019 5 0 "[ . 1]" 1
12 1 2 SER HB3 1 15 GLU H 4.500 2.900 6.100 4.266 2.937 6.121 0.021 1 0 "[ . 1]" 1
13 1 3 ARG H 1 3 ARG HA 2.500 . 3.200 2.915 2.738 2.961 . 0 0 "[ . 1]" 1
14 1 3 ARG H 1 3 ARG HB2 2.500 . 3.200 2.932 2.219 3.541 0.341 3 0 "[ . 1]" 1
15 1 3 ARG H 1 3 ARG HB3 2.500 . 3.200 2.759 2.430 3.195 . 0 0 "[ . 1]" 1
16 1 3 ARG H 1 3 ARG HG2 3.500 2.300 4.700 4.369 2.262 4.842 0.142 7 0 "[ . 1]" 1
17 1 3 ARG H 1 3 ARG HG3 3.500 2.300 4.700 4.290 2.258 4.639 0.042 3 0 "[ . 1]" 1
18 1 3 ARG HA 1 3 ARG HB2 2.500 2.300 3.200 2.533 2.366 2.837 . 0 0 "[ . 1]" 1
19 1 3 ARG HA 1 3 ARG HB3 2.500 . 3.200 2.943 2.401 3.029 . 0 0 "[ . 1]" 1
20 1 3 ARG HA 1 3 ARG HG2 4.500 2.900 6.100 3.499 3.207 3.920 . 0 0 "[ . 1]" 1
21 1 3 ARG HA 1 4 GLY H 2.500 . 3.200 2.605 2.260 3.217 0.017 6 0 "[ . 1]" 1
22 1 3 ARG HB2 1 4 GLY H 3.500 2.300 4.700 3.835 2.292 4.663 0.008 3 0 "[ . 1]" 1
23 1 3 ARG HB3 1 4 GLY H 3.500 2.300 4.700 3.676 2.225 4.354 0.075 7 0 "[ . 1]" 1
24 1 4 GLY H 1 4 GLY HA2 2.500 . 3.200 2.703 2.305 2.949 . 0 0 "[ . 1]" 1
25 1 4 GLY HA2 1 5 PHE H 2.500 . 3.200 2.437 2.168 2.701 . 0 0 "[ . 1]" 1
26 1 4 GLY HA2 1 11 ILE MD 3.500 2.300 4.700 4.410 3.822 4.727 0.027 8 0 "[ . 1]" 1
27 1 4 GLY HA3 1 5 PHE H 2.500 . 3.200 2.742 2.456 3.138 . 0 0 "[ . 1]" 1
28 1 4 GLY HA3 1 11 ILE MD 4.500 2.900 6.100 3.435 3.145 3.677 . 0 0 "[ . 1]" 1
29 1 4 GLY HA3 1 14 ASN H 4.500 2.900 6.100 5.970 5.241 6.169 0.069 5 0 "[ . 1]" 1
30 1 5 PHE H 1 5 PHE HA 3.500 2.300 4.700 2.954 2.943 2.962 . 0 0 "[ . 1]" 1
31 1 5 PHE H 1 5 PHE QB 2.500 . 3.200 2.589 2.446 2.930 . 0 0 "[ . 1]" 1
32 1 5 PHE H 1 5 PHE QD 2.500 . 3.200 3.030 2.621 3.211 0.011 10 0 "[ . 1]" 1
33 1 5 PHE H 1 11 ILE HA 4.500 2.900 6.100 3.998 3.671 4.184 . 0 0 "[ . 1]" 1
34 1 5 PHE H 1 11 ILE MD 2.500 . 3.200 3.064 2.824 3.213 0.013 5 0 "[ . 1]" 1
35 1 5 PHE H 1 12 ILE H 2.500 . 3.200 2.604 2.339 2.909 . 0 0 "[ . 1]" 1
36 1 5 PHE H 1 12 ILE HB 3.500 2.300 4.700 4.182 3.321 4.741 0.041 5 0 "[ . 1]" 1
37 1 5 PHE H 1 12 ILE O 2.000 . 2.500 1.967 1.710 2.485 . 0 0 "[ . 1]" 1
38 1 5 PHE HA 1 6 ARG H 2.500 . 3.200 2.196 2.146 2.312 . 0 0 "[ . 1]" 1
39 1 5 PHE QB 1 5 PHE QD 2.500 . 3.200 2.149 2.148 2.151 . 0 0 "[ . 1]" 1
40 1 5 PHE QB 1 6 ARG H 2.500 . 3.200 3.028 2.687 3.217 0.017 10 0 "[ . 1]" 1
41 1 5 PHE QB 1 12 ILE H 3.500 2.300 4.700 3.584 3.219 4.458 . 0 0 "[ . 1]" 1
42 1 5 PHE QD 1 6 ARG H 3.500 2.300 4.700 3.862 3.561 4.376 . 0 0 "[ . 1]" 1
43 1 5 PHE QD 1 12 ILE HA 4.500 2.900 6.100 5.688 5.457 6.097 . 0 0 "[ . 1]" 1
44 1 5 PHE QD 1 12 ILE HB 3.500 2.300 4.700 4.335 3.439 4.739 0.039 1 0 "[ . 1]" 1
45 1 5 PHE O 1 12 ILE H 2.000 . 2.500 2.498 2.434 2.566 0.066 9 0 "[ . 1]" 1
46 1 6 ARG H 1 6 ARG HA 2.500 . 3.200 2.875 2.823 2.916 . 0 0 "[ . 1]" 1
47 1 6 ARG H 1 6 ARG HB2 2.500 . 3.200 2.503 2.080 3.528 0.328 10 0 "[ . 1]" 1
48 1 6 ARG H 1 6 ARG HB3 2.500 . 3.200 2.814 2.540 3.248 0.048 1 0 "[ . 1]" 1
49 1 6 ARG H 1 6 ARG HG2 3.500 2.300 4.700 4.177 2.247 4.417 0.053 10 0 "[ . 1]" 1
50 1 6 ARG H 1 6 ARG HG3 3.500 2.300 4.700 4.042 2.202 4.624 0.098 10 0 "[ . 1]" 1
51 1 6 ARG H 1 7 PHE H 4.500 2.900 6.100 4.153 4.052 4.237 . 0 0 "[ . 1]" 1
52 1 6 ARG H 1 7 PHE QD 3.500 2.300 4.700 4.710 4.659 4.732 0.032 3 0 "[ . 1]" 1
53 1 6 ARG H 1 11 ILE MD 4.500 2.900 6.100 3.583 3.312 3.868 . 0 0 "[ . 1]" 1
54 1 6 ARG HA 1 6 ARG HB2 2.500 . 3.200 2.628 2.492 2.858 . 0 0 "[ . 1]" 1
55 1 6 ARG HA 1 6 ARG HB3 2.500 . 3.200 2.904 2.367 3.027 . 0 0 "[ . 1]" 1
56 1 6 ARG HA 1 6 ARG QD 4.500 2.900 6.100 3.980 3.855 4.180 . 0 0 "[ . 1]" 1
57 1 6 ARG HA 1 6 ARG HG2 3.500 2.300 4.700 2.520 2.343 3.892 . 0 0 "[ . 1]" 1
58 1 6 ARG HA 1 6 ARG HG3 3.500 2.300 4.700 2.885 2.384 3.562 . 0 0 "[ . 1]" 1
59 1 6 ARG HA 1 7 PHE H 2.500 . 3.200 2.239 2.216 2.276 . 0 0 "[ . 1]" 1
60 1 6 ARG HA 1 11 ILE MD 3.500 2.300 4.700 2.317 2.254 2.416 0.046 9 0 "[ . 1]" 1
61 1 6 ARG HA 1 11 ILE MG 3.500 2.300 4.700 4.478 4.383 4.567 . 0 0 "[ . 1]" 1
62 1 6 ARG HA 1 12 ILE H 3.500 2.300 4.700 4.656 4.550 4.721 0.021 1 0 "[ . 1]" 1
63 1 6 ARG HB2 1 7 PHE H 3.500 2.300 4.700 4.554 3.983 4.671 . 0 0 "[ . 1]" 1
64 1 6 ARG HB3 1 7 PHE H 4.500 2.900 6.100 4.336 4.104 4.474 . 0 0 "[ . 1]" 1
65 1 6 ARG QD 1 6 ARG HE 2.500 . 3.200 2.441 2.230 2.506 . 0 0 "[ . 1]" 1
66 1 6 ARG HG2 1 7 PHE H 4.500 2.900 6.100 3.806 3.274 5.571 . 0 0 "[ . 1]" 1
67 1 6 ARG HG3 1 7 PHE H 4.500 2.900 6.100 4.704 4.570 4.910 . 0 0 "[ . 1]" 1
68 1 7 PHE H 1 7 PHE HA 3.500 2.300 4.700 2.956 2.954 2.957 . 0 0 "[ . 1]" 1
69 1 7 PHE H 1 7 PHE HB2 2.500 . 3.200 2.367 2.323 2.443 . 0 0 "[ . 1]" 1
70 1 7 PHE H 1 7 PHE HB3 2.500 . 3.200 3.346 3.314 3.386 0.186 8 0 "[ . 1]" 1
71 1 7 PHE H 1 7 PHE QD 4.500 2.900 6.100 3.823 3.729 3.950 . 0 0 "[ . 1]" 1
72 1 7 PHE H 1 8 DPR HD2 4.500 2.900 6.100 4.676 4.638 4.718 . 0 0 "[ . 1]" 1
73 1 7 PHE H 1 10 LYS H 3.500 2.300 4.700 4.241 4.169 4.322 . 0 0 "[ . 1]" 1
74 1 7 PHE H 1 10 LYS QB 3.500 2.300 4.700 4.685 4.512 4.775 0.075 4 0 "[ . 1]" 1
75 1 7 PHE H 1 10 LYS O 2.000 . 2.500 2.501 2.368 2.562 0.062 3 0 "[ . 1]" 1
76 1 7 PHE H 1 11 ILE HA 3.500 2.300 4.700 3.027 2.718 3.238 . 0 0 "[ . 1]" 1
77 1 7 PHE H 1 12 ILE QG 4.500 2.900 6.100 4.013 3.885 4.138 . 0 0 "[ . 1]" 1
78 1 7 PHE HA 1 7 PHE HB2 2.500 . 3.200 2.892 2.877 2.917 . 0 0 "[ . 1]" 1
79 1 7 PHE HA 1 7 PHE HB3 2.500 . 3.200 2.799 2.764 2.819 . 0 0 "[ . 1]" 1
80 1 7 PHE HA 1 8 DPR HD2 2.500 . 3.200 2.350 2.345 2.353 . 0 0 "[ . 1]" 1
81 1 7 PHE HB2 1 7 PHE QD 3.500 2.300 4.700 2.342 2.313 2.421 . 0 0 "[ . 1]" 1
82 1 7 PHE HB2 1 10 LYS H 4.500 2.900 6.100 5.263 5.147 5.341 . 0 0 "[ . 1]" 1
83 1 7 PHE HB2 1 10 LYS QB 3.500 2.300 4.700 4.567 4.286 4.714 0.014 5 0 "[ . 1]" 1
84 1 7 PHE HB2 1 12 ILE MD 4.500 3.300 4.700 3.567 3.260 3.910 0.040 9 0 "[ . 1]" 1
85 1 7 PHE HB2 1 12 ILE QG 4.500 2.900 6.100 2.897 2.871 2.939 0.029 4 0 "[ . 1]" 1
86 1 7 PHE HB3 1 7 PHE QD 2.500 . 3.200 2.516 2.404 2.596 . 0 0 "[ . 1]" 1
87 1 7 PHE HB3 1 8 DPR HD2 4.500 2.900 6.100 4.547 4.508 4.576 . 0 0 "[ . 1]" 1
88 1 7 PHE HB3 1 10 LYS QB 3.500 2.300 4.700 3.994 3.863 4.145 . 0 0 "[ . 1]" 1
89 1 7 PHE HB3 1 12 ILE MD 4.500 3.300 5.700 3.479 3.290 3.765 0.010 4 0 "[ . 1]" 1
90 1 7 PHE HB3 1 12 ILE QG 4.500 2.900 6.100 3.613 3.087 4.061 . 0 0 "[ . 1]" 1
91 1 7 PHE QD 1 12 ILE HB 3.500 2.300 4.700 4.686 4.433 4.728 0.028 3 0 "[ . 1]" 1
92 1 7 PHE O 1 10 LYS H 2.000 . 2.500 2.568 2.551 2.580 0.080 4 0 "[ . 1]" 1
93 1 8 DPR HA 1 8 DPR HD2 4.500 2.900 6.100 3.607 3.597 3.613 . 0 0 "[ . 1]" 1
94 1 8 DPR HA 1 9 PRO HD2 2.500 . 3.200 2.287 2.276 2.297 . 0 0 "[ . 1]" 1
95 1 8 DPR HA 1 9 PRO HD3 2.500 . 3.200 2.563 2.505 2.614 . 0 0 "[ . 1]" 1
96 1 8 DPR HA 1 10 LYS H 3.500 2.300 4.700 3.337 3.273 3.401 . 0 0 "[ . 1]" 1
97 1 9 PRO HA 1 9 PRO HB2 2.500 . 3.200 2.728 2.719 2.733 . 0 0 "[ . 1]" 1
98 1 9 PRO HA 1 9 PRO HB3 2.500 . 3.200 2.303 2.299 2.308 . 0 0 "[ . 1]" 1
99 1 9 PRO HA 1 9 PRO HG2 3.500 2.300 4.700 3.930 3.927 3.932 . 0 0 "[ . 1]" 1
100 1 9 PRO HB2 1 9 PRO HD2 3.500 2.300 4.700 3.931 3.927 3.935 . 0 0 "[ . 1]" 1
101 1 9 PRO HB2 1 9 PRO HD3 3.500 2.300 4.700 4.037 4.032 4.042 . 0 0 "[ . 1]" 1
102 1 9 PRO HB3 1 9 PRO HD2 4.500 2.900 6.100 3.929 3.924 3.931 . 0 0 "[ . 1]" 1
103 1 9 PRO HB3 1 9 PRO HD3 2.500 . 3.200 3.243 3.236 3.250 0.050 5 0 "[ . 1]" 1
104 1 9 PRO HD2 1 9 PRO HG2 2.500 . 3.200 2.283 2.281 2.285 . 0 0 "[ . 1]" 1
105 1 9 PRO HD2 1 9 PRO HG3 2.500 . 3.200 2.798 2.790 2.806 . 0 0 "[ . 1]" 1
106 1 9 PRO HD2 1 10 LYS H 2.500 . 3.200 3.221 3.166 3.257 0.057 4 0 "[ . 1]" 1
107 1 9 PRO HD3 1 9 PRO HG2 2.500 . 3.200 2.954 2.951 2.957 . 0 0 "[ . 1]" 1
108 1 9 PRO HD3 1 9 PRO HG3 2.500 . 3.200 2.287 2.285 2.289 . 0 0 "[ . 1]" 1
109 1 9 PRO HD3 1 10 LYS H 3.500 2.300 4.700 4.136 4.101 4.164 . 0 0 "[ . 1]" 1
110 1 9 PRO HG2 1 10 LYS H 4.500 2.900 6.100 4.077 4.004 4.139 . 0 0 "[ . 1]" 1
111 1 10 LYS H 1 10 LYS HA 2.500 . 3.200 2.954 2.943 2.961 . 0 0 "[ . 1]" 1
112 1 10 LYS H 1 10 LYS QB 2.500 . 3.200 2.744 2.565 2.963 . 0 0 "[ . 1]" 1
113 1 10 LYS H 1 10 LYS QG 4.500 2.900 6.100 3.088 2.724 4.235 0.176 7 0 "[ . 1]" 1
114 1 10 LYS H 1 11 ILE H 4.500 2.900 6.100 4.409 4.375 4.453 . 0 0 "[ . 1]" 1
115 1 10 LYS HA 1 10 LYS QB 2.500 . 3.200 2.341 2.256 2.446 . 0 0 "[ . 1]" 1
116 1 10 LYS HA 1 10 LYS QG 4.500 2.900 6.100 2.720 2.590 2.886 0.310 8 0 "[ . 1]" 1
117 1 10 LYS HA 1 11 ILE H 2.500 . 3.200 2.273 2.191 2.405 . 0 0 "[ . 1]" 1
118 1 10 LYS HA 1 11 ILE HB 4.500 2.900 6.100 4.233 4.171 4.273 . 0 0 "[ . 1]" 1
119 1 10 LYS HA 1 11 ILE QG 4.500 2.900 6.100 4.053 3.973 4.170 . 0 0 "[ . 1]" 1
120 1 10 LYS QB 1 11 ILE H 2.500 . 3.200 2.879 2.455 3.309 0.109 9 0 "[ . 1]" 1
121 1 10 LYS QB 1 12 ILE MD 3.500 2.300 4.700 3.547 2.894 4.697 . 0 0 "[ . 1]" 1
122 1 11 ILE H 1 11 ILE HA 4.500 2.900 6.100 2.959 2.953 2.962 . 0 0 "[ . 1]" 1
123 1 11 ILE H 1 11 ILE HB 2.500 . 3.200 2.429 2.365 2.562 . 0 0 "[ . 1]" 1
124 1 11 ILE H 1 11 ILE MD 3.500 2.300 4.700 4.369 4.320 4.442 . 0 0 "[ . 1]" 1
125 1 11 ILE H 1 11 ILE QG 3.500 2.300 4.700 3.264 3.168 3.405 . 0 0 "[ . 1]" 1
126 1 11 ILE H 1 11 ILE MG 4.500 2.900 6.100 3.627 3.598 3.660 . 0 0 "[ . 1]" 1
127 1 11 ILE H 1 12 ILE H 4.500 2.900 6.100 4.370 4.292 4.454 . 0 0 "[ . 1]" 1
128 1 11 ILE HA 1 11 ILE HB 2.500 . 3.200 2.994 2.987 2.997 . 0 0 "[ . 1]" 1
129 1 11 ILE HA 1 11 ILE MD 2.500 . 3.200 2.282 2.275 2.292 . 0 0 "[ . 1]" 1
130 1 11 ILE HA 1 11 ILE QG 3.500 2.300 4.700 2.350 2.324 2.362 . 0 0 "[ . 1]" 1
131 1 11 ILE HA 1 11 ILE MG 2.500 . 3.200 2.579 2.560 2.613 . 0 0 "[ . 1]" 1
132 1 11 ILE HA 1 12 ILE H 2.500 . 3.200 2.171 2.156 2.200 . 0 0 "[ . 1]" 1
133 1 11 ILE HA 1 12 ILE MG 4.500 2.900 6.100 5.239 5.162 5.314 . 0 0 "[ . 1]" 1
134 1 11 ILE MD 1 12 ILE H 2.500 . 3.200 3.064 2.829 3.200 . 0 0 "[ . 1]" 1
135 1 12 ILE H 1 12 ILE HA 2.500 . 3.200 2.952 2.942 2.962 . 0 0 "[ . 1]" 1
136 1 12 ILE H 1 12 ILE HB 2.500 . 3.200 3.075 2.921 3.193 . 0 0 "[ . 1]" 1
137 1 12 ILE H 1 12 ILE MD 4.500 2.900 6.100 3.996 3.941 4.094 . 0 0 "[ . 1]" 1
138 1 12 ILE H 1 12 ILE QG 2.500 2.300 3.200 2.320 2.265 2.465 0.035 9 0 "[ . 1]" 1
139 1 12 ILE H 1 12 ILE MG 3.500 2.300 4.700 3.918 3.859 3.969 . 0 0 "[ . 1]" 1
140 1 12 ILE HA 1 12 ILE HB 2.500 . 3.200 2.960 2.937 2.979 . 0 0 "[ . 1]" 1
141 1 12 ILE HA 1 12 ILE MD 3.500 2.300 4.700 3.818 3.661 3.912 . 0 0 "[ . 1]" 1
142 1 12 ILE HA 1 12 ILE QG 3.500 2.300 4.700 2.723 2.650 2.809 . 0 0 "[ . 1]" 1
143 1 12 ILE HA 1 12 ILE MG 2.500 . 3.200 2.172 2.145 2.198 . 0 0 "[ . 1]" 1
144 1 12 ILE HA 1 13 PHE H 2.500 . 3.200 2.326 2.291 2.370 . 0 0 "[ . 1]" 1
145 1 12 ILE HA 1 13 PHE HB2 4.500 2.900 6.100 5.178 4.076 5.559 . 0 0 "[ . 1]" 1
146 1 12 ILE HB 1 13 PHE H 2.500 . 3.200 3.265 3.209 3.293 0.093 9 0 "[ . 1]" 1
147 1 12 ILE MD 1 13 PHE H 4.500 2.900 6.100 4.640 4.519 4.755 . 0 0 "[ . 1]" 1
148 1 12 ILE QG 1 13 PHE H 4.500 2.900 6.100 4.347 4.291 4.402 . 0 0 "[ . 1]" 1
149 1 12 ILE MG 1 13 PHE H 2.500 . 3.200 1.924 1.788 2.114 0.012 3 0 "[ . 1]" 1
150 1 12 ILE MG 1 14 ASN QD 4.500 2.900 6.100 5.853 5.242 6.136 0.036 6 0 "[ . 1]" 1
151 1 13 PHE H 1 13 PHE HA 4.500 2.900 6.100 2.929 2.906 2.951 . 0 0 "[ . 1]" 1
152 1 13 PHE H 1 13 PHE HB2 2.500 . 3.200 3.138 2.190 3.415 0.215 2 0 "[ . 1]" 1
153 1 13 PHE H 1 13 PHE HB3 2.500 . 3.200 3.113 2.126 3.410 0.210 5 0 "[ . 1]" 1
154 1 13 PHE H 1 13 PHE QD 2.500 . 3.200 2.811 2.599 3.231 0.031 8 0 "[ . 1]" 1
155 1 13 PHE HB2 1 13 PHE QD 3.500 2.300 4.700 2.465 2.342 2.707 . 0 0 "[ . 1]" 1
156 1 13 PHE HB2 1 14 ASN H 2.500 . 3.200 2.876 2.164 3.257 0.057 8 0 "[ . 1]" 1
157 1 13 PHE HB3 1 13 PHE QD 2.500 . 3.200 2.404 2.316 2.518 . 0 0 "[ . 1]" 1
158 1 13 PHE QD 1 14 ASN H 4.500 2.900 6.100 4.090 2.885 4.716 0.015 4 0 "[ . 1]" 1
159 1 14 ASN H 1 14 ASN HB2 2.500 . 3.200 2.753 2.241 3.240 0.040 1 0 "[ . 1]" 1
160 1 14 ASN H 1 14 ASN HB3 2.500 . 3.200 2.935 2.472 3.344 0.144 8 0 "[ . 1]" 1
161 1 14 ASN HA 1 15 GLU H 3.500 2.300 4.700 3.457 3.158 3.575 . 0 0 "[ . 1]" 1
162 1 14 ASN HB2 1 14 ASN QD 2.500 2.300 3.200 2.765 2.240 3.256 0.060 7 0 "[ . 1]" 1
163 1 14 ASN HB2 1 15 GLU H 2.500 . 3.200 3.227 2.908 3.304 0.104 8 0 "[ . 1]" 1
164 1 14 ASN HB3 1 14 ASN QD 2.500 2.300 3.200 3.069 2.454 3.371 0.171 9 0 "[ . 1]" 1
165 1 14 ASN HB3 1 15 GLU H 2.500 . 3.200 2.022 1.768 2.967 0.032 1 0 "[ . 1]" 1
166 1 14 ASN QD 1 15 GLU H 4.500 2.900 6.100 3.664 2.883 5.073 0.017 10 0 "[ . 1]" 1
167 1 15 GLU H 1 15 GLU HA 2.500 . 3.200 2.905 2.772 2.963 . 0 0 "[ . 1]" 1
168 1 15 GLU H 1 15 GLU HB2 2.500 . 3.200 2.730 2.063 3.218 0.018 10 0 "[ . 1]" 1
169 1 15 GLU H 1 15 GLU HB3 2.500 . 3.200 3.047 2.638 3.228 0.028 1 0 "[ . 1]" 1
170 1 15 GLU H 1 15 GLU QG 3.500 2.300 4.700 4.021 3.445 4.293 . 0 0 "[ . 1]" 1
171 1 15 GLU HA 1 15 GLU HB2 2.500 . 3.200 2.668 2.533 2.830 . 0 0 "[ . 1]" 1
172 1 15 GLU HA 1 15 GLU HB3 2.500 . 3.200 2.963 2.858 3.022 . 0 0 "[ . 1]" 1
173 1 15 GLU HA 1 15 GLU QG 2.500 . 3.200 2.334 2.134 2.697 . 0 0 "[ . 1]" 1
174 1 15 GLU HA 1 16 ARG H 2.500 . 3.200 2.637 2.147 3.526 0.326 6 0 "[ . 1]" 1
175 1 15 GLU HB2 1 16 ARG H 3.500 2.300 4.700 4.290 2.870 4.665 . 0 0 "[ . 1]" 1
176 1 15 GLU HB3 1 16 ARG H 3.500 2.300 4.700 3.771 2.289 4.417 0.011 6 0 "[ . 1]" 1
177 1 15 GLU QG 1 16 ARG H 4.500 2.900 6.100 3.752 2.890 4.440 0.010 1 0 "[ . 1]" 1
178 1 16 ARG H 1 16 ARG HA 2.500 . 3.200 2.785 2.706 2.920 . 0 0 "[ . 1]" 1
179 1 16 ARG H 1 16 ARG HB2 2.500 . 3.200 2.582 2.107 3.303 0.103 9 0 "[ . 1]" 1
180 1 16 ARG H 1 16 ARG HB3 2.500 . 3.200 2.996 2.490 3.209 0.009 9 0 "[ . 1]" 1
181 1 16 ARG H 1 16 ARG HG2 3.500 2.300 4.700 4.609 4.470 4.713 0.013 9 0 "[ . 1]" 1
182 1 16 ARG H 1 16 ARG HG3 4.500 2.900 6.100 4.489 4.336 4.756 . 0 0 "[ . 1]" 1
183 1 16 ARG HA 1 16 ARG HB2 2.500 . 3.200 2.609 2.373 2.752 . 0 0 "[ . 1]" 1
184 1 16 ARG HA 1 16 ARG HB3 2.500 . 3.200 2.991 2.936 3.017 . 0 0 "[ . 1]" 1
185 1 16 ARG HA 1 16 ARG HG2 4.500 2.900 6.100 3.287 2.859 3.642 0.041 7 0 "[ . 1]" 1
186 1 16 ARG HA 1 16 ARG HG3 3.500 2.300 4.700 2.380 2.326 2.506 . 0 0 "[ . 1]" 1
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