NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586365 |
2mi9   |
18998 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mi9
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 264
_Distance_constraint_stats_list.Viol_count 438
_Distance_constraint_stats_list.Viol_total 339.727
_Distance_constraint_stats_list.Viol_max 0.385
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0388
_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 0.977 0.058 18 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 HIS 0.917 0.052 19 0 "[ . 1 . 2]"
1 5 TYR 1.171 0.075 12 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 2.705 0.185 17 0 "[ . 1 . 2]"
1 8 CYS 1.534 0.385 9 0 "[ . 1 . 2]"
1 9 ASP 0.142 0.059 12 0 "[ . 1 . 2]"
1 10 GLY 0.293 0.248 20 0 "[ . 1 . 2]"
1 11 ILE 0.114 0.028 15 0 "[ . 1 . 2]"
1 12 ILE 0.248 0.248 20 0 "[ . 1 . 2]"
1 13 ASN 0.128 0.093 16 0 "[ . 1 . 2]"
1 14 GLN 0.962 0.266 15 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 2.945 0.161 16 0 "[ . 1 . 2]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PRO 0.124 0.030 5 0 "[ . 1 . 2]"
1 19 TRP 2.392 0.095 18 0 "[ . 1 . 2]"
1 20 LEU 0.452 0.099 15 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 THR 3.128 0.158 16 0 "[ . 1 . 2]"
1 23 PRO 0.283 0.154 18 0 "[ . 1 . 2]"
1 24 PRO 0.294 0.154 18 0 "[ . 1 . 2]"
1 25 ILE 0.154 0.028 15 0 "[ . 1 . 2]"
1 26 ILE 0.774 0.199 13 0 "[ . 1 . 2]"
1 27 GLY 0.361 0.062 18 0 "[ . 1 . 2]"
1 28 PHE 3.257 0.089 20 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 1.024 0.126 12 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ILE H 1 2 ILE HB . . 3.610 3.628 3.597 3.668 0.058 18 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE MD . . 3.000 2.886 2.715 3.010 0.010 11 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 2 ILE HG12 . . 5.500 2.861 2.825 2.917 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE H 1 2 ILE HG13 . . 5.500 4.372 4.357 4.397 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE H 1 2 ILE MG . . 4.120 4.017 3.997 4.039 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE H 1 3 ALA H . . 5.080 3.707 3.681 3.828 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 2 ILE MD . . 3.230 2.119 2.063 2.174 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HA 1 2 ILE MG . . 2.980 2.314 2.272 2.365 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE HB 1 2 ILE MD . . 3.280 3.221 3.215 3.229 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE HB 1 3 ALA H . . 4.580 4.324 4.257 4.338 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE HB 1 6 GLY H . . 5.470 5.134 4.948 5.234 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HB 1 15 CYS HA . . 4.780 3.332 2.649 3.868 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE MD 1 2 ILE MG . . 2.530 1.958 1.939 1.997 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE MD 1 7 LYS H . . 4.600 4.617 4.602 4.636 0.036 10 0 "[ . 1 . 2]" 1
15 1 2 ILE HG13 1 2 ILE MG . . 2.400 2.315 2.285 2.366 . 0 0 "[ . 1 . 2]" 1
16 1 2 ILE MG 1 6 GLY H . . 5.500 2.703 2.619 2.780 . 0 0 "[ . 1 . 2]" 1
17 1 2 ILE MG 1 6 GLY HA3 . . 2.920 2.695 2.596 2.751 . 0 0 "[ . 1 . 2]" 1
18 1 2 ILE MG 1 7 LYS H . . 3.870 3.859 3.599 3.892 0.022 5 0 "[ . 1 . 2]" 1
19 1 2 ILE MG 1 29 CYS H . . 4.790 3.566 3.334 3.881 . 0 0 "[ . 1 . 2]" 1
20 1 3 ALA HA 1 4 HIS H . . 2.480 2.372 2.363 2.380 . 0 0 "[ . 1 . 2]" 1
21 1 4 HIS H 1 4 HIS HB2 . . 3.660 2.156 2.130 2.197 . 0 0 "[ . 1 . 2]" 1
22 1 4 HIS H 1 4 HIS QB . . 3.210 2.136 2.111 2.176 . 0 0 "[ . 1 . 2]" 1
23 1 4 HIS H 1 4 HIS HB3 . . 3.660 3.469 3.443 3.503 . 0 0 "[ . 1 . 2]" 1
24 1 4 HIS H 1 4 HIS HD2 . . 5.500 5.345 5.276 5.390 . 0 0 "[ . 1 . 2]" 1
25 1 4 HIS H 1 4 HIS HE1 . . 5.360 5.241 5.087 5.348 . 0 0 "[ . 1 . 2]" 1
26 1 4 HIS HA 1 4 HIS HD2 . . 3.970 3.785 3.635 3.929 . 0 0 "[ . 1 . 2]" 1
27 1 4 HIS HA 1 4 HIS HE1 . . 5.070 4.869 4.772 4.960 . 0 0 "[ . 1 . 2]" 1
28 1 4 HIS HA 1 5 TYR HE1 . . 5.080 5.126 5.113 5.132 0.052 19 0 "[ . 1 . 2]" 1
29 1 4 HIS QB 1 4 HIS HE1 . . 4.560 4.490 4.467 4.510 . 0 0 "[ . 1 . 2]" 1
30 1 4 HIS QB 1 5 TYR H . . 4.400 3.464 3.432 3.497 . 0 0 "[ . 1 . 2]" 1
31 1 4 HIS HD2 1 5 TYR HE2 . . 4.180 3.940 3.753 4.186 0.006 15 0 "[ . 1 . 2]" 1
32 1 4 HIS HD2 1 18 PRO QD . . 4.240 4.076 3.837 4.236 . 0 0 "[ . 1 . 2]" 1
33 1 5 TYR H 1 5 TYR HB2 . . 3.790 3.743 3.731 3.750 . 0 0 "[ . 1 . 2]" 1
34 1 5 TYR H 1 5 TYR HE1 . . 4.340 4.303 4.291 4.313 . 0 0 "[ . 1 . 2]" 1
35 1 5 TYR H 1 6 GLY HA2 . . 5.500 5.245 5.233 5.254 . 0 0 "[ . 1 . 2]" 1
36 1 5 TYR H 1 18 PRO QD . . 3.410 1.987 1.915 2.237 . 0 0 "[ . 1 . 2]" 1
37 1 5 TYR H 1 18 PRO QG . . 4.260 3.589 3.460 4.073 . 0 0 "[ . 1 . 2]" 1
38 1 5 TYR H 1 29 CYS HB2 . . 5.350 4.655 4.110 4.853 . 0 0 "[ . 1 . 2]" 1
39 1 5 TYR H 1 30 LEU HA . . 4.980 4.875 4.724 5.055 0.075 12 0 "[ . 1 . 2]" 1
40 1 5 TYR HA 1 5 TYR HB3 . . 2.400 2.349 2.345 2.355 . 0 0 "[ . 1 . 2]" 1
41 1 5 TYR HA 1 5 TYR HE1 . . 5.500 4.735 4.710 4.752 . 0 0 "[ . 1 . 2]" 1
42 1 5 TYR HA 1 6 GLY H . . 3.000 2.860 2.853 2.866 . 0 0 "[ . 1 . 2]" 1
43 1 5 TYR HA 1 29 CYS HB3 . . 4.710 3.299 2.938 3.483 . 0 0 "[ . 1 . 2]" 1
44 1 5 TYR HB3 1 5 TYR HE2 . . 5.460 5.142 5.132 5.152 . 0 0 "[ . 1 . 2]" 1
45 1 5 TYR HE1 1 18 PRO HA . . 4.630 4.614 4.394 4.660 0.030 5 0 "[ . 1 . 2]" 1
46 1 5 TYR HE1 1 18 PRO QD . . 3.610 3.302 2.803 3.454 . 0 0 "[ . 1 . 2]" 1
47 1 6 GLY H 1 29 CYS HB2 . . 4.550 3.874 3.255 4.102 . 0 0 "[ . 1 . 2]" 1
48 1 6 GLY H 1 29 CYS HB3 . . 3.720 3.364 3.248 3.551 . 0 0 "[ . 1 . 2]" 1
49 1 6 GLY HA2 1 7 LYS H . . 2.480 2.399 2.301 2.449 . 0 0 "[ . 1 . 2]" 1
50 1 6 GLY HA3 1 7 LYS H . . 2.890 2.739 2.681 2.864 . 0 0 "[ . 1 . 2]" 1
51 1 7 LYS H 1 7 LYS HB2 . . 2.990 2.098 2.076 2.134 . 0 0 "[ . 1 . 2]" 1
52 1 7 LYS H 1 7 LYS QD . . 4.890 4.803 4.751 4.833 . 0 0 "[ . 1 . 2]" 1
53 1 7 LYS H 1 7 LYS HE2 . . 5.500 5.340 5.057 5.500 . 10 0 "[ . 1 . 2]" 1
54 1 7 LYS H 1 7 LYS QE . . 4.840 4.722 4.667 4.780 . 0 0 "[ . 1 . 2]" 1
55 1 7 LYS H 1 7 LYS HE3 . . 5.500 5.275 5.127 5.535 0.035 17 0 "[ . 1 . 2]" 1
56 1 7 LYS H 1 7 LYS HG2 . . 4.170 3.964 3.880 4.083 . 0 0 "[ . 1 . 2]" 1
57 1 7 LYS H 1 7 LYS HG3 . . 4.290 4.090 3.809 4.234 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS H 1 28 PHE QD . . 3.530 3.424 3.243 3.575 0.045 12 0 "[ . 1 . 2]" 1
59 1 7 LYS HA 1 7 LYS QD . . 3.690 3.172 2.982 3.875 0.185 17 0 "[ . 1 . 2]" 1
60 1 7 LYS HA 1 7 LYS QE . . 4.490 4.176 3.059 4.275 . 0 0 "[ . 1 . 2]" 1
61 1 7 LYS HA 1 7 LYS HG2 . . 4.250 2.057 2.025 2.096 . 0 0 "[ . 1 . 2]" 1
62 1 7 LYS HA 1 7 LYS HG3 . . 4.200 3.364 3.209 3.432 . 0 0 "[ . 1 . 2]" 1
63 1 7 LYS HA 1 7 LYS QZ . . 5.500 5.170 4.684 5.286 . 0 0 "[ . 1 . 2]" 1
64 1 7 LYS HA 1 8 CYS H . . 2.560 2.295 2.278 2.319 . 0 0 "[ . 1 . 2]" 1
65 1 7 LYS HA 1 28 PHE H . . 4.860 4.906 4.844 4.935 0.075 17 0 "[ . 1 . 2]" 1
66 1 7 LYS HA 1 28 PHE HA . . 3.610 2.547 2.419 2.690 . 0 0 "[ . 1 . 2]" 1
67 1 7 LYS HA 1 28 PHE QD . . 2.920 2.584 2.263 2.809 . 0 0 "[ . 1 . 2]" 1
68 1 7 LYS HA 1 28 PHE HZ . . 5.500 5.392 5.227 5.508 0.008 9 0 "[ . 1 . 2]" 1
69 1 7 LYS HA 1 29 CYS H . . 4.270 3.963 3.676 4.261 . 0 0 "[ . 1 . 2]" 1
70 1 7 LYS HB2 1 7 LYS QD . . 3.620 3.425 3.024 3.464 . 0 0 "[ . 1 . 2]" 1
71 1 7 LYS HB2 1 7 LYS HE2 . . 5.500 3.313 3.110 3.620 . 0 0 "[ . 1 . 2]" 1
72 1 7 LYS HB2 1 7 LYS HE3 . . 5.500 3.569 3.441 4.276 . 0 0 "[ . 1 . 2]" 1
73 1 7 LYS HB2 1 7 LYS QZ . . 5.500 4.592 4.519 4.702 . 0 0 "[ . 1 . 2]" 1
74 1 7 LYS HB2 1 8 CYS H . . 4.330 4.188 4.152 4.215 . 0 0 "[ . 1 . 2]" 1
75 1 7 LYS HB2 1 28 PHE QD . . 4.300 3.851 3.473 3.987 . 0 0 "[ . 1 . 2]" 1
76 1 7 LYS HB2 1 28 PHE HZ . . 5.280 5.195 4.559 5.289 0.009 17 0 "[ . 1 . 2]" 1
77 1 7 LYS QD 1 7 LYS HG2 . . 2.450 2.183 2.173 2.352 . 0 0 "[ . 1 . 2]" 1
78 1 7 LYS QD 1 7 LYS HG3 . . 2.660 2.367 2.178 2.386 . 0 0 "[ . 1 . 2]" 1
79 1 7 LYS QD 1 8 CYS H . . 4.800 2.365 2.081 3.939 . 0 0 "[ . 1 . 2]" 1
80 1 7 LYS QD 1 26 ILE MG . . 3.180 2.362 1.919 3.231 0.051 20 0 "[ . 1 . 2]" 1
81 1 7 LYS QD 1 28 PHE QD . . 4.790 4.681 4.496 4.821 0.031 17 0 "[ . 1 . 2]" 1
82 1 7 LYS QD 1 28 PHE HZ . . 4.960 4.671 4.222 4.886 . 0 0 "[ . 1 . 2]" 1
83 1 7 LYS QE 1 7 LYS HG3 . . 3.600 2.309 2.244 3.306 . 0 0 "[ . 1 . 2]" 1
84 1 7 LYS QE 1 8 CYS H . . 3.940 3.848 2.087 3.976 0.036 18 0 "[ . 1 . 2]" 1
85 1 7 LYS HG2 1 8 CYS H . . 5.490 3.056 2.834 3.192 . 0 0 "[ . 1 . 2]" 1
86 1 7 LYS HG2 1 27 GLY H . . 4.430 4.307 4.046 4.492 0.062 18 0 "[ . 1 . 2]" 1
87 1 7 LYS HG2 1 28 PHE QD . . 4.220 3.152 3.060 3.232 . 0 0 "[ . 1 . 2]" 1
88 1 7 LYS HG2 1 28 PHE HZ . . 3.930 3.895 3.762 3.969 0.039 18 0 "[ . 1 . 2]" 1
89 1 7 LYS HG3 1 8 CYS H . . 4.440 4.369 4.232 4.485 0.045 17 0 "[ . 1 . 2]" 1
90 1 7 LYS HG3 1 28 PHE QD . . 4.110 4.084 3.670 4.142 0.032 18 0 "[ . 1 . 2]" 1
91 1 7 LYS HG3 1 28 PHE HZ . . 3.860 3.656 3.157 3.863 0.003 16 0 "[ . 1 . 2]" 1
92 1 8 CYS H 1 8 CYS HB2 . . 3.270 2.599 2.446 3.655 0.385 9 0 "[ . 1 . 2]" 1
93 1 8 CYS H 1 8 CYS HB3 . . 3.270 3.255 2.995 3.349 0.079 10 0 "[ . 1 . 2]" 1
94 1 8 CYS H 1 27 GLY H . . 3.870 2.854 2.676 3.187 . 0 0 "[ . 1 . 2]" 1
95 1 8 CYS H 1 28 PHE HA . . 3.630 3.567 3.373 3.643 0.013 13 0 "[ . 1 . 2]" 1
96 1 8 CYS H 1 28 PHE QD . . 4.920 4.655 4.361 4.862 . 0 0 "[ . 1 . 2]" 1
97 1 8 CYS HA 1 9 ASP H . . 3.120 2.289 2.271 2.383 . 0 0 "[ . 1 . 2]" 1
98 1 8 CYS HA 1 27 GLY H . . 5.500 5.055 4.617 5.425 . 0 0 "[ . 1 . 2]" 1
99 1 8 CYS QB 1 9 ASP H . . 3.230 3.017 2.453 3.289 0.059 12 0 "[ . 1 . 2]" 1
100 1 9 ASP H 1 9 ASP HA . . 2.930 2.858 2.831 2.882 . 0 0 "[ . 1 . 2]" 1
101 1 9 ASP H 1 9 ASP QB . . 3.780 2.287 2.159 2.624 . 0 0 "[ . 1 . 2]" 1
102 1 9 ASP H 1 10 GLY H . . 2.550 2.488 2.385 2.570 0.020 16 0 "[ . 1 . 2]" 1
103 1 9 ASP QB 1 10 GLY H . . 3.300 2.797 2.697 3.014 . 0 0 "[ . 1 . 2]" 1
104 1 10 GLY H 1 12 ILE HB . . 4.330 3.835 3.612 4.578 0.248 20 0 "[ . 1 . 2]" 1
105 1 10 GLY QA 1 11 ILE H . . 3.070 2.402 2.256 2.427 . 0 0 "[ . 1 . 2]" 1
106 1 11 ILE H 1 11 ILE HA . . 2.860 2.796 2.793 2.813 . 0 0 "[ . 1 . 2]" 1
107 1 11 ILE H 1 11 ILE HB . . 3.460 2.150 2.146 2.158 . 0 0 "[ . 1 . 2]" 1
108 1 11 ILE H 1 11 ILE MD . . 4.240 4.225 4.221 4.232 . 0 0 "[ . 1 . 2]" 1
109 1 11 ILE H 1 11 ILE QG . . 3.760 3.691 3.673 3.710 . 0 0 "[ . 1 . 2]" 1
110 1 11 ILE H 1 11 ILE MG . . 3.430 2.915 2.885 2.940 . 0 0 "[ . 1 . 2]" 1
111 1 11 ILE H 1 25 ILE MG . . 5.500 5.415 5.099 5.528 0.028 15 0 "[ . 1 . 2]" 1
112 1 11 ILE HA 1 11 ILE MD . . 3.300 2.112 2.102 2.136 . 0 0 "[ . 1 . 2]" 1
113 1 11 ILE HB 1 11 ILE MD . . 3.310 3.229 3.228 3.230 . 0 0 "[ . 1 . 2]" 1
114 1 11 ILE MD 1 11 ILE MG . . 2.650 1.918 1.914 1.922 . 0 0 "[ . 1 . 2]" 1
115 1 11 ILE MD 1 13 ASN H . . 4.700 4.405 4.023 4.567 . 0 0 "[ . 1 . 2]" 1
116 1 11 ILE MD 1 13 ASN HD21 . . 5.500 3.650 3.073 3.854 . 0 0 "[ . 1 . 2]" 1
117 1 11 ILE MD 1 13 ASN HD22 . . 3.930 3.777 3.248 3.933 0.003 14 0 "[ . 1 . 2]" 1
118 1 11 ILE MG 1 12 ILE H . . 5.250 2.336 2.295 2.671 . 0 0 "[ . 1 . 2]" 1
119 1 12 ILE H 1 12 ILE HB . . 3.470 2.568 2.426 2.844 . 0 0 "[ . 1 . 2]" 1
120 1 12 ILE H 1 12 ILE MD . . 4.710 3.141 2.407 4.465 . 0 0 "[ . 1 . 2]" 1
121 1 12 ILE H 1 12 ILE QG . . 4.420 2.674 2.134 3.963 . 0 0 "[ . 1 . 2]" 1
122 1 12 ILE HB 1 12 ILE MD . . 2.710 2.185 1.988 2.438 . 0 0 "[ . 1 . 2]" 1
123 1 12 ILE HB 1 12 ILE QG . . 2.580 2.470 2.334 2.541 . 0 0 "[ . 1 . 2]" 1
124 1 13 ASN H 1 13 ASN HA . . 2.930 2.906 2.898 2.932 0.002 16 0 "[ . 1 . 2]" 1
125 1 13 ASN H 1 13 ASN HB2 . . 3.310 2.424 2.389 2.525 . 0 0 "[ . 1 . 2]" 1
126 1 13 ASN H 1 13 ASN HB3 . . 3.660 3.624 3.608 3.681 0.021 16 0 "[ . 1 . 2]" 1
127 1 13 ASN H 1 13 ASN HD21 . . 3.710 1.937 1.897 1.998 . 0 0 "[ . 1 . 2]" 1
128 1 13 ASN H 1 13 ASN HD22 . . 3.630 3.550 3.496 3.591 . 0 0 "[ . 1 . 2]" 1
129 1 13 ASN H 1 14 GLN H . . 4.120 2.566 2.554 2.595 . 0 0 "[ . 1 . 2]" 1
130 1 13 ASN H 1 14 GLN HA . . 5.000 4.825 4.669 4.879 . 0 0 "[ . 1 . 2]" 1
131 1 13 ASN HA 1 13 ASN HB3 . . 2.910 2.503 2.460 2.522 . 0 0 "[ . 1 . 2]" 1
132 1 13 ASN HA 1 13 ASN HD21 . . 3.500 3.472 3.406 3.593 0.093 16 0 "[ . 1 . 2]" 1
133 1 13 ASN HA 1 13 ASN HD22 . . 4.240 4.119 4.074 4.226 . 0 0 "[ . 1 . 2]" 1
134 1 13 ASN HB2 1 13 ASN HD21 . . 2.530 2.420 2.398 2.445 . 0 0 "[ . 1 . 2]" 1
135 1 13 ASN HB2 1 13 ASN HD22 . . 3.960 3.555 3.546 3.566 . 0 0 "[ . 1 . 2]" 1
136 1 13 ASN HB2 1 14 GLN H . . 4.980 3.760 3.706 3.931 . 0 0 "[ . 1 . 2]" 1
137 1 13 ASN HB3 1 14 GLN H . . 4.470 4.343 4.305 4.443 . 0 0 "[ . 1 . 2]" 1
138 1 13 ASN HB3 1 21 CYS H . . 5.200 4.530 2.418 5.192 . 0 0 "[ . 1 . 2]" 1
139 1 14 GLN H 1 14 GLN HB2 . . 4.060 2.323 2.259 2.387 . 0 0 "[ . 1 . 2]" 1
140 1 14 GLN H 1 14 GLN QB . . 3.410 2.295 2.234 2.355 . 0 0 "[ . 1 . 2]" 1
141 1 14 GLN H 1 14 GLN HB3 . . 4.060 3.572 3.541 3.597 . 0 0 "[ . 1 . 2]" 1
142 1 14 GLN H 1 14 GLN HE21 . . 5.500 2.928 2.083 3.486 . 0 0 "[ . 1 . 2]" 1
143 1 14 GLN H 1 14 GLN HE22 . . 5.500 3.291 2.683 3.628 . 0 0 "[ . 1 . 2]" 1
144 1 14 GLN H 1 14 GLN HG2 . . 4.220 4.121 3.995 4.215 . 0 0 "[ . 1 . 2]" 1
145 1 14 GLN H 1 14 GLN HG3 . . 3.630 3.498 3.355 3.896 0.266 15 0 "[ . 1 . 2]" 1
146 1 14 GLN HA 1 14 GLN HE21 . . 3.720 3.256 3.045 3.893 0.173 15 0 "[ . 1 . 2]" 1
147 1 14 GLN HA 1 14 GLN HE22 . . 4.720 4.639 4.492 4.714 . 0 0 "[ . 1 . 2]" 1
148 1 14 GLN HA 1 14 GLN HG2 . . 4.070 3.519 3.484 3.653 . 0 0 "[ . 1 . 2]" 1
149 1 14 GLN HA 1 14 GLN HG3 . . 3.290 2.283 2.216 2.433 . 0 0 "[ . 1 . 2]" 1
150 1 14 GLN HA 1 16 CYS H . . 5.250 5.251 5.191 5.389 0.139 16 0 "[ . 1 . 2]" 1
151 1 14 GLN QB 1 14 GLN HE21 . . 4.080 3.466 1.880 3.697 . 0 0 "[ . 1 . 2]" 1
152 1 14 GLN QB 1 14 GLN HG3 . . 2.570 2.459 2.346 2.473 . 0 0 "[ . 1 . 2]" 1
153 1 14 GLN QB 1 15 CYS HA . . 5.170 4.327 4.294 4.360 . 0 0 "[ . 1 . 2]" 1
154 1 14 GLN HB2 1 14 GLN HE21 . . 4.680 3.683 1.889 3.975 . 0 0 "[ . 1 . 2]" 1
155 1 14 GLN HB2 1 14 GLN HG3 . . 2.980 2.973 2.966 3.010 0.030 15 0 "[ . 1 . 2]" 1
156 1 14 GLN HB3 1 14 GLN HE21 . . 4.680 4.269 3.458 4.404 . 0 0 "[ . 1 . 2]" 1
157 1 14 GLN HB3 1 14 GLN HG3 . . 2.980 2.623 2.447 2.647 . 0 0 "[ . 1 . 2]" 1
158 1 14 GLN HE21 1 14 GLN HG3 . . 3.300 2.244 2.131 3.529 0.229 15 0 "[ . 1 . 2]" 1
159 1 14 GLN HG3 1 15 CYS H . . 4.870 4.715 4.655 4.867 . 0 0 "[ . 1 . 2]" 1
160 1 15 CYS H 1 16 CYS H . . 4.750 4.214 4.156 4.263 . 0 0 "[ . 1 . 2]" 1
161 1 15 CYS HA 1 16 CYS H . . 2.920 2.165 2.147 2.172 . 0 0 "[ . 1 . 2]" 1
162 1 16 CYS H 1 16 CYS HB2 . . 3.440 2.691 2.179 3.556 0.116 19 0 "[ . 1 . 2]" 1
163 1 16 CYS H 1 16 CYS QB . . 2.850 2.553 2.159 2.720 . 0 0 "[ . 1 . 2]" 1
164 1 16 CYS H 1 16 CYS HB3 . . 3.440 3.501 2.818 3.601 0.161 16 0 "[ . 1 . 2]" 1
165 1 16 CYS H 1 17 ASP H . . 3.680 3.057 3.006 3.200 . 0 0 "[ . 1 . 2]" 1
166 1 16 CYS QB 1 17 ASP H . . 2.970 2.132 2.033 2.821 . 0 0 "[ . 1 . 2]" 1
167 1 17 ASP H 1 17 ASP QB . . 3.490 2.741 2.468 3.223 . 0 0 "[ . 1 . 2]" 1
168 1 17 ASP H 1 18 PRO HA . . 4.840 4.745 4.735 4.758 . 0 0 "[ . 1 . 2]" 1
169 1 17 ASP QB 1 18 PRO HA . . 4.210 2.018 1.923 2.165 . 0 0 "[ . 1 . 2]" 1
170 1 18 PRO QD 1 19 TRP H . . 4.620 2.699 2.696 2.712 . 0 0 "[ . 1 . 2]" 1
171 1 19 TRP H 1 19 TRP HB3 . . 3.840 3.778 3.768 3.790 . 0 0 "[ . 1 . 2]" 1
172 1 19 TRP H 1 19 TRP HD1 . . 5.230 3.390 3.377 3.409 . 0 0 "[ . 1 . 2]" 1
173 1 19 TRP H 1 19 TRP HE1 . . 5.490 5.574 5.567 5.585 0.095 18 0 "[ . 1 . 2]" 1
174 1 19 TRP H 1 19 TRP HE3 . . 5.500 5.536 5.530 5.540 0.040 15 0 "[ . 1 . 2]" 1
175 1 19 TRP HA 1 19 TRP HD1 . . 4.280 4.216 4.210 4.223 . 0 0 "[ . 1 . 2]" 1
176 1 19 TRP HA 1 19 TRP HE1 . . 5.500 5.446 5.440 5.454 . 0 0 "[ . 1 . 2]" 1
177 1 19 TRP HA 1 19 TRP HE3 . . 3.550 2.987 2.982 2.993 . 0 0 "[ . 1 . 2]" 1
178 1 19 TRP HA 1 19 TRP HZ3 . . 5.500 5.080 5.075 5.084 . 0 0 "[ . 1 . 2]" 1
179 1 19 TRP HA 1 20 LEU H . . 3.540 3.489 3.482 3.495 . 0 0 "[ . 1 . 2]" 1
180 1 19 TRP HB2 1 19 TRP HE1 . . 4.980 4.776 4.775 4.777 . 0 0 "[ . 1 . 2]" 1
181 1 19 TRP HB3 1 19 TRP HZ3 . . 5.500 5.009 5.008 5.011 . 0 0 "[ . 1 . 2]" 1
182 1 19 TRP HE3 1 20 LEU H . . 5.130 4.917 4.882 4.957 . 0 0 "[ . 1 . 2]" 1
183 1 20 LEU H 1 20 LEU QB . . 3.380 3.168 3.135 3.184 . 0 0 "[ . 1 . 2]" 1
184 1 20 LEU H 1 20 LEU MD1 . . 4.640 2.104 1.927 2.360 . 0 0 "[ . 1 . 2]" 1
185 1 20 LEU H 1 20 LEU HG . . 3.860 2.336 2.193 2.473 . 0 0 "[ . 1 . 2]" 1
186 1 20 LEU H 1 30 LEU H . . 3.750 3.543 3.452 3.757 0.007 15 0 "[ . 1 . 2]" 1
187 1 20 LEU HA 1 20 LEU MD1 . . 3.620 3.548 3.489 3.591 . 0 0 "[ . 1 . 2]" 1
188 1 20 LEU HA 1 20 LEU HG . . 3.800 3.634 3.564 3.658 . 0 0 "[ . 1 . 2]" 1
189 1 20 LEU HA 1 21 CYS H . . 3.400 2.371 2.367 2.380 . 0 0 "[ . 1 . 2]" 1
190 1 20 LEU QB 1 20 LEU HG . . 2.400 2.359 2.327 2.386 . 0 0 "[ . 1 . 2]" 1
191 1 20 LEU QB 1 21 CYS H . . 5.280 2.474 2.446 2.496 . 0 0 "[ . 1 . 2]" 1
192 1 20 LEU QB 1 30 LEU H . . 5.230 5.250 5.208 5.329 0.099 15 0 "[ . 1 . 2]" 1
193 1 20 LEU MD1 1 30 LEU H . . 4.140 3.387 3.290 3.696 . 0 0 "[ . 1 . 2]" 1
194 1 21 CYS H 1 21 CYS QB . . 2.800 2.254 2.137 2.782 . 0 0 "[ . 1 . 2]" 1
195 1 21 CYS H 1 29 CYS HB2 . . 5.500 5.235 5.033 5.378 . 0 0 "[ . 1 . 2]" 1
196 1 22 THR H 1 22 THR HB . . 2.980 2.767 2.633 2.893 . 0 0 "[ . 1 . 2]" 1
197 1 22 THR H 1 22 THR HG1 . . 3.590 3.559 3.119 3.748 0.158 16 0 "[ . 1 . 2]" 1
198 1 22 THR H 1 27 GLY QA . . 5.500 4.425 4.169 4.577 . 0 0 "[ . 1 . 2]" 1
199 1 22 THR H 1 28 PHE H . . 3.910 3.789 3.445 3.960 0.050 13 0 "[ . 1 . 2]" 1
200 1 22 THR H 1 28 PHE HA . . 5.020 5.017 4.737 5.096 0.076 13 0 "[ . 1 . 2]" 1
201 1 22 THR H 1 30 LEU H . . 3.980 3.916 3.791 4.017 0.037 12 0 "[ . 1 . 2]" 1
202 1 22 THR H 1 30 LEU QD . . 4.020 3.484 2.646 4.033 0.013 4 0 "[ . 1 . 2]" 1
203 1 22 THR HB 1 28 PHE H . . 5.460 5.477 5.361 5.549 0.089 20 0 "[ . 1 . 2]" 1
204 1 22 THR HB 1 30 LEU H . . 4.800 4.703 4.310 4.926 0.126 12 0 "[ . 1 . 2]" 1
205 1 23 PRO HA 1 24 PRO HD2 . . 3.040 2.565 2.448 2.590 . 0 0 "[ . 1 . 2]" 1
206 1 23 PRO HA 1 24 PRO QD . . 2.550 2.194 2.121 2.210 . 0 0 "[ . 1 . 2]" 1
207 1 23 PRO HA 1 24 PRO HD3 . . 3.040 2.384 2.325 2.398 . 0 0 "[ . 1 . 2]" 1
208 1 23 PRO QB 1 24 PRO HA . . 5.130 4.524 4.513 4.577 . 0 0 "[ . 1 . 2]" 1
209 1 23 PRO QB 1 24 PRO QD . . 2.840 1.941 1.894 2.156 . 0 0 "[ . 1 . 2]" 1
210 1 23 PRO HB2 1 24 PRO HD2 . . 3.730 2.011 1.956 2.272 . 0 0 "[ . 1 . 2]" 1
211 1 23 PRO HB2 1 24 PRO HD3 . . 3.730 3.459 3.412 3.678 . 0 0 "[ . 1 . 2]" 1
212 1 23 PRO HB3 1 24 PRO HD2 . . 3.730 2.694 2.669 2.821 . 0 0 "[ . 1 . 2]" 1
213 1 23 PRO HB3 1 24 PRO HD3 . . 3.730 3.735 3.704 3.884 0.154 18 0 "[ . 1 . 2]" 1
214 1 23 PRO QG 1 25 ILE H . . 4.420 3.006 2.836 3.444 . 0 0 "[ . 1 . 2]" 1
215 1 24 PRO HA 1 25 ILE H . . 3.400 3.338 2.703 3.395 . 0 0 "[ . 1 . 2]" 1
216 1 24 PRO QD 1 25 ILE H . . 4.370 2.868 2.764 4.024 . 0 0 "[ . 1 . 2]" 1
217 1 24 PRO QG 1 25 ILE H . . 4.370 3.107 2.960 4.381 0.011 18 0 "[ . 1 . 2]" 1
218 1 24 PRO QG 1 25 ILE QG . . 4.060 2.608 2.327 3.048 . 0 0 "[ . 1 . 2]" 1
219 1 25 ILE H 1 25 ILE MD . . 4.730 3.759 3.547 4.171 . 0 0 "[ . 1 . 2]" 1
220 1 25 ILE H 1 25 ILE QG . . 3.780 2.224 1.836 2.690 . 0 0 "[ . 1 . 2]" 1
221 1 25 ILE H 1 25 ILE MG . . 3.990 3.657 3.001 3.863 . 0 0 "[ . 1 . 2]" 1
222 1 25 ILE H 1 26 ILE H . . 3.920 3.136 2.438 3.937 0.017 16 0 "[ . 1 . 2]" 1
223 1 25 ILE HA 1 26 ILE MD . . 4.860 3.073 2.413 4.524 . 0 0 "[ . 1 . 2]" 1
224 1 25 ILE HB 1 25 ILE MD . . 2.850 2.323 2.211 2.457 . 0 0 "[ . 1 . 2]" 1
225 1 25 ILE MD 1 25 ILE MG . . 2.400 2.133 1.926 2.407 0.007 16 0 "[ . 1 . 2]" 1
226 1 25 ILE QG 1 25 ILE MG . . 2.670 2.244 2.035 2.307 . 0 0 "[ . 1 . 2]" 1
227 1 25 ILE QG 1 26 ILE H . . 5.390 3.927 1.904 4.487 . 0 0 "[ . 1 . 2]" 1
228 1 25 ILE MG 1 26 ILE H . . 4.530 3.596 3.170 4.167 . 0 0 "[ . 1 . 2]" 1
229 1 25 ILE MG 1 26 ILE MD . . 4.100 2.348 1.703 3.379 . 0 0 "[ . 1 . 2]" 1
230 1 26 ILE H 1 26 ILE HB . . 3.950 3.356 2.841 3.801 . 0 0 "[ . 1 . 2]" 1
231 1 26 ILE H 1 26 ILE MD . . 3.530 2.671 1.958 3.222 . 0 0 "[ . 1 . 2]" 1
232 1 26 ILE H 1 27 GLY H . . 4.430 3.774 3.297 4.132 . 0 0 "[ . 1 . 2]" 1
233 1 26 ILE H 1 27 GLY QA . . 4.900 4.501 4.245 4.763 . 0 0 "[ . 1 . 2]" 1
234 1 26 ILE HA 1 26 ILE MD . . 3.320 3.345 3.287 3.519 0.199 13 0 "[ . 1 . 2]" 1
235 1 26 ILE HA 1 26 ILE QG . . 3.840 2.407 2.137 3.295 . 0 0 "[ . 1 . 2]" 1
236 1 26 ILE HA 1 26 ILE MG . . 3.350 2.317 1.977 2.498 . 0 0 "[ . 1 . 2]" 1
237 1 26 ILE HA 1 27 GLY H . . 2.620 2.186 2.144 2.316 . 0 0 "[ . 1 . 2]" 1
238 1 26 ILE HB 1 26 ILE MD . . 2.470 2.156 2.049 2.376 . 0 0 "[ . 1 . 2]" 1
239 1 26 ILE HB 1 27 GLY H . . 4.650 4.253 3.311 4.482 . 0 0 "[ . 1 . 2]" 1
240 1 26 ILE QG 1 26 ILE MG . . 2.590 1.996 1.944 2.071 . 0 0 "[ . 1 . 2]" 1
241 1 26 ILE MG 1 27 GLY H . . 4.380 3.082 2.493 3.513 . 0 0 "[ . 1 . 2]" 1
242 1 27 GLY QA 1 28 PHE H . . 2.700 2.162 2.140 2.221 . 0 0 "[ . 1 . 2]" 1
243 1 27 GLY QA 1 28 PHE QD . . 3.680 3.675 3.488 3.718 0.038 12 0 "[ . 1 . 2]" 1
244 1 27 GLY QA 1 28 PHE HZ . . 5.500 5.355 5.078 5.510 0.010 9 0 "[ . 1 . 2]" 1
245 1 28 PHE H 1 28 PHE HB2 . . 4.120 2.702 2.635 2.782 . 0 0 "[ . 1 . 2]" 1
246 1 28 PHE H 1 28 PHE QB . . 3.560 2.649 2.587 2.720 . 0 0 "[ . 1 . 2]" 1
247 1 28 PHE H 1 28 PHE HB3 . . 4.120 3.814 3.775 3.845 . 0 0 "[ . 1 . 2]" 1
248 1 28 PHE H 1 28 PHE QD . . 3.590 3.238 3.011 3.334 . 0 0 "[ . 1 . 2]" 1
249 1 28 PHE HA 1 28 PHE QD . . 3.130 2.641 2.586 2.769 . 0 0 "[ . 1 . 2]" 1
250 1 28 PHE HA 1 29 CYS H . . 2.750 2.204 2.190 2.218 . 0 0 "[ . 1 . 2]" 1
251 1 28 PHE QB 1 29 CYS H . . 3.670 2.928 2.878 2.981 . 0 0 "[ . 1 . 2]" 1
252 1 28 PHE QD 1 29 CYS H . . 4.470 3.870 3.756 4.060 . 0 0 "[ . 1 . 2]" 1
253 1 29 CYS H 1 29 CYS HB2 . . 2.960 2.297 2.188 2.345 . 0 0 "[ . 1 . 2]" 1
254 1 29 CYS H 1 29 CYS HB3 . . 3.230 2.847 2.783 3.010 . 0 0 "[ . 1 . 2]" 1
255 1 29 CYS H 1 30 LEU H . . 4.630 4.538 4.524 4.552 . 0 0 "[ . 1 . 2]" 1
256 1 29 CYS HA 1 29 CYS HB2 . . 2.750 2.646 2.613 2.733 . 0 0 "[ . 1 . 2]" 1
257 1 29 CYS HA 1 30 LEU H . . 2.600 2.155 2.149 2.165 . 0 0 "[ . 1 . 2]" 1
258 1 29 CYS HB2 1 30 LEU H . . 4.540 4.393 4.369 4.439 . 0 0 "[ . 1 . 2]" 1
259 1 29 CYS HB3 1 30 LEU H . . 4.060 3.913 3.777 3.998 . 0 0 "[ . 1 . 2]" 1
260 1 30 LEU H 1 30 LEU QB . . 3.670 2.977 2.689 3.276 . 0 0 "[ . 1 . 2]" 1
261 1 30 LEU H 1 30 LEU QD . . 4.370 2.666 1.928 3.482 . 0 0 "[ . 1 . 2]" 1
262 1 30 LEU H 1 30 LEU HG . . 3.930 3.214 2.193 3.945 0.015 19 0 "[ . 1 . 2]" 1
263 1 30 LEU HA 1 30 LEU QD . . 3.820 3.198 2.594 3.422 . 0 0 "[ . 1 . 2]" 1
264 1 30 LEU HA 1 30 LEU HG . . 3.900 3.225 2.351 3.703 . 0 0 "[ . 1 . 2]" 1
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