NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586358 |
2mia   |
18999 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mia
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 256
_Distance_constraint_stats_list.Viol_count 381
_Distance_constraint_stats_list.Viol_total 443.534
_Distance_constraint_stats_list.Viol_max 0.221
_Distance_constraint_stats_list.Viol_rms 0.0210
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0582
_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 5.347 0.159 14 0 "[ . 1 . 2]"
1 3 ALA 1.811 0.118 15 0 "[ . 1 . 2]"
1 4 HIS 0.124 0.025 18 0 "[ . 1 . 2]"
1 5 TYR 1.105 0.046 15 0 "[ . 1 . 2]"
1 6 GLY 0.110 0.013 3 0 "[ . 1 . 2]"
1 7 LYS 4.327 0.185 15 0 "[ . 1 . 2]"
1 8 CYS 0.156 0.039 1 0 "[ . 1 . 2]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ILE 6.220 0.221 19 0 "[ . 1 . 2]"
1 12 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 1.409 0.118 7 0 "[ . 1 . 2]"
1 14 GLN 0.231 0.201 11 0 "[ . 1 . 2]"
1 15 CYS 0.025 0.019 17 0 "[ . 1 . 2]"
1 16 CYS 0.547 0.061 15 0 "[ . 1 . 2]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PRO 0.053 0.017 9 0 "[ . 1 . 2]"
1 19 TRP 0.043 0.013 4 0 "[ . 1 . 2]"
1 20 LEU 4.846 0.155 20 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 THR 2.500 0.146 4 0 "[ . 1 . 2]"
1 23 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 PRO 0.392 0.075 5 0 "[ . 1 . 2]"
1 25 ILE 4.224 0.221 19 0 "[ . 1 . 2]"
1 26 ILE 0.198 0.055 18 0 "[ . 1 . 2]"
1 27 GLY 0.198 0.055 18 0 "[ . 1 . 2]"
1 28 PHE 0.841 0.053 15 0 "[ . 1 . 2]"
1 29 CYS 0.247 0.033 10 0 "[ . 1 . 2]"
1 30 LEU 2.827 0.155 20 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 . . 3.410 3.558 3.542 3.569 0.159 14 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE MD . . 3.860 3.237 3.108 3.358 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 2 ILE HG12 . . 3.370 2.825 2.812 2.856 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE H 1 2 ILE HG13 . . 4.560 4.385 4.376 4.404 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE H 1 2 ILE MG . . 4.300 4.056 4.052 4.061 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE H 1 16 CYS H . . 5.500 5.527 5.506 5.561 0.061 15 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 2 ILE MD . . 3.230 2.022 1.978 2.074 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HA 1 2 ILE HG12 . . 4.150 2.905 2.878 2.940 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE HA 1 2 ILE MG . . 3.480 2.370 2.356 2.384 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE HA 1 3 ALA H . . 2.890 2.159 2.157 2.160 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE HB 1 2 ILE MD . . 3.240 3.222 3.213 3.229 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HB 1 15 CYS HA . . 3.590 2.616 2.351 2.812 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE HB 1 16 CYS H . . 4.070 3.500 3.201 3.603 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE MD 1 2 ILE MG . . 2.700 2.024 1.987 2.054 . 0 0 "[ . 1 . 2]" 1
15 1 2 ILE MD 1 7 LYS H . . 5.320 5.178 4.920 5.334 0.014 13 0 "[ . 1 . 2]" 1
16 1 2 ILE HG12 1 2 ILE MG . . 3.250 3.196 3.194 3.198 . 0 0 "[ . 1 . 2]" 1
17 1 2 ILE HG12 1 3 ALA H . . 4.850 4.941 4.917 4.968 0.118 15 0 "[ . 1 . 2]" 1
18 1 2 ILE HG13 1 2 ILE MG . . 2.510 2.364 2.336 2.376 . 0 0 "[ . 1 . 2]" 1
19 1 2 ILE MG 1 6 GLY H . . 4.700 2.856 2.772 2.938 . 0 0 "[ . 1 . 2]" 1
20 1 2 ILE MG 1 6 GLY HA3 . . 3.650 3.037 2.868 3.197 . 0 0 "[ . 1 . 2]" 1
21 1 2 ILE MG 1 29 CYS H . . 4.570 4.044 3.939 4.358 . 0 0 "[ . 1 . 2]" 1
22 1 3 ALA H 1 3 ALA MB . . 3.370 2.123 2.039 2.242 . 0 0 "[ . 1 . 2]" 1
23 1 3 ALA HA 1 4 HIS H . . 2.720 2.362 2.346 2.370 . 0 0 "[ . 1 . 2]" 1
24 1 4 HIS H 1 4 HIS HB2 . . 3.920 2.292 2.204 2.429 . 0 0 "[ . 1 . 2]" 1
25 1 4 HIS H 1 4 HIS QB . . 3.360 2.265 2.182 2.391 . 0 0 "[ . 1 . 2]" 1
26 1 4 HIS H 1 4 HIS HB3 . . 3.920 3.547 3.507 3.585 . 0 0 "[ . 1 . 2]" 1
27 1 4 HIS H 1 4 HIS HD2 . . 5.500 5.146 4.986 5.279 . 0 0 "[ . 1 . 2]" 1
28 1 4 HIS H 1 4 HIS HE1 . . 5.500 4.761 4.380 5.043 . 0 0 "[ . 1 . 2]" 1
29 1 4 HIS HA 1 4 HIS HD2 . . 4.440 4.299 4.046 4.407 . 0 0 "[ . 1 . 2]" 1
30 1 4 HIS HA 1 4 HIS HE1 . . 4.790 4.704 4.593 4.803 0.013 17 0 "[ . 1 . 2]" 1
31 1 4 HIS HA 1 5 TYR HE1 . . 5.500 5.470 5.392 5.525 0.025 18 0 "[ . 1 . 2]" 1
32 1 4 HIS QB 1 4 HIS HE1 . . 4.680 4.581 4.537 4.599 . 0 0 "[ . 1 . 2]" 1
33 1 4 HIS HD2 1 5 TYR HE2 . . 4.030 3.596 3.412 3.876 . 0 0 "[ . 1 . 2]" 1
34 1 5 TYR H 1 5 TYR HA . . 2.880 2.275 2.274 2.278 . 0 0 "[ . 1 . 2]" 1
35 1 5 TYR H 1 5 TYR HE1 . . 4.580 4.601 4.533 4.623 0.043 10 0 "[ . 1 . 2]" 1
36 1 5 TYR H 1 5 TYR HE2 . . 5.500 5.523 5.484 5.546 0.046 15 0 "[ . 1 . 2]" 1
37 1 5 TYR H 1 6 GLY HA2 . . 5.350 5.306 5.297 5.336 . 0 0 "[ . 1 . 2]" 1
38 1 5 TYR HA 1 5 TYR HB3 . . 2.400 2.311 2.297 2.327 . 0 0 "[ . 1 . 2]" 1
39 1 5 TYR HA 1 5 TYR HE1 . . 5.500 4.999 4.917 5.061 . 0 0 "[ . 1 . 2]" 1
40 1 5 TYR HA 1 6 GLY H . . 3.000 2.882 2.862 2.932 . 0 0 "[ . 1 . 2]" 1
41 1 5 TYR HE1 1 18 PRO HA . . 4.980 4.559 4.129 4.997 0.017 9 0 "[ . 1 . 2]" 1
42 1 5 TYR HE1 1 18 PRO QD . . 3.290 2.952 2.645 3.275 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLY HA2 1 7 LYS H . . 2.560 2.265 2.255 2.313 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLY HA3 1 7 LYS H . . 2.920 2.918 2.849 2.933 0.013 3 0 "[ . 1 . 2]" 1
45 1 7 LYS H 1 7 LYS QB . . 2.960 2.057 2.046 2.063 . 0 0 "[ . 1 . 2]" 1
46 1 7 LYS H 1 7 LYS QD . . 4.860 4.775 4.714 4.801 . 0 0 "[ . 1 . 2]" 1
47 1 7 LYS H 1 7 LYS HE2 . . 5.500 5.045 4.919 5.602 0.102 15 0 "[ . 1 . 2]" 1
48 1 7 LYS H 1 7 LYS HE3 . . 5.500 5.472 5.115 5.554 0.054 7 0 "[ . 1 . 2]" 1
49 1 7 LYS H 1 7 LYS HG2 . . 3.920 3.700 3.652 3.886 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS H 1 7 LYS HG3 . . 4.340 3.718 3.619 4.194 . 0 0 "[ . 1 . 2]" 1
51 1 7 LYS H 1 28 PHE QD . . 3.560 2.793 2.511 3.328 . 0 0 "[ . 1 . 2]" 1
52 1 7 LYS HA 1 7 LYS QD . . 3.960 3.656 2.864 3.830 . 0 0 "[ . 1 . 2]" 1
53 1 7 LYS HA 1 7 LYS QE . . 4.520 3.035 2.789 4.059 . 0 0 "[ . 1 . 2]" 1
54 1 7 LYS HA 1 7 LYS QZ . . 5.500 4.566 4.439 4.942 . 0 0 "[ . 1 . 2]" 1
55 1 7 LYS HA 1 8 CYS H . . 2.570 2.296 2.267 2.307 . 0 0 "[ . 1 . 2]" 1
56 1 7 LYS HA 1 28 PHE H . . 5.370 5.040 4.701 5.396 0.026 18 0 "[ . 1 . 2]" 1
57 1 7 LYS HA 1 28 PHE HA . . 3.460 2.948 2.561 3.133 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS HA 1 28 PHE QD . . 2.950 2.595 2.416 2.953 0.003 19 0 "[ . 1 . 2]" 1
59 1 7 LYS HA 1 28 PHE HZ . . 5.500 5.416 5.318 5.540 0.040 15 0 "[ . 1 . 2]" 1
60 1 7 LYS HA 1 29 CYS H . . 4.650 4.584 4.235 4.683 0.033 10 0 "[ . 1 . 2]" 1
61 1 7 LYS QB 1 7 LYS QD . . 3.450 2.327 2.288 2.529 . 0 0 "[ . 1 . 2]" 1
62 1 7 LYS QB 1 8 CYS H . . 4.180 2.971 2.909 3.131 . 0 0 "[ . 1 . 2]" 1
63 1 7 LYS QB 1 28 PHE QD . . 4.250 3.538 2.919 3.914 . 0 0 "[ . 1 . 2]" 1
64 1 7 LYS QB 1 28 PHE HZ . . 5.180 5.048 4.639 5.203 0.023 9 0 "[ . 1 . 2]" 1
65 1 7 LYS QD 1 7 LYS HG2 . . 2.480 2.322 2.175 2.350 . 0 0 "[ . 1 . 2]" 1
66 1 7 LYS QD 1 7 LYS HG3 . . 2.680 2.206 2.177 2.369 . 0 0 "[ . 1 . 2]" 1
67 1 7 LYS QD 1 8 CYS H . . 4.740 3.561 1.834 3.913 . 0 0 "[ . 1 . 2]" 1
68 1 7 LYS QD 1 26 ILE MG . . 3.210 2.854 2.580 3.066 . 0 0 "[ . 1 . 2]" 1
69 1 7 LYS QD 1 28 PHE QD . . 4.830 4.708 4.363 4.843 0.013 1 0 "[ . 1 . 2]" 1
70 1 7 LYS QD 1 28 PHE HZ . . 4.730 4.190 3.756 4.771 0.041 12 0 "[ . 1 . 2]" 1
71 1 7 LYS QE 1 7 LYS HG3 . . 3.620 3.156 2.302 3.307 . 0 0 "[ . 1 . 2]" 1
72 1 7 LYS QE 1 8 CYS H . . 3.660 2.174 1.898 3.500 . 0 0 "[ . 1 . 2]" 1
73 1 7 LYS HG2 1 8 CYS H . . 3.960 3.249 3.173 3.344 . 0 0 "[ . 1 . 2]" 1
74 1 7 LYS HG2 1 27 GLY H . . 4.480 3.758 3.387 4.251 . 0 0 "[ . 1 . 2]" 1
75 1 7 LYS HG2 1 28 PHE QD . . 4.260 2.972 2.815 3.133 . 0 0 "[ . 1 . 2]" 1
76 1 7 LYS HG2 1 28 PHE HZ . . 4.220 3.774 3.709 3.863 . 0 0 "[ . 1 . 2]" 1
77 1 7 LYS HG3 1 8 CYS H . . 4.670 4.543 4.287 4.661 . 0 0 "[ . 1 . 2]" 1
78 1 7 LYS HG3 1 28 PHE QD . . 3.710 3.689 3.590 3.763 0.053 15 0 "[ . 1 . 2]" 1
79 1 7 LYS HG3 1 28 PHE HZ . . 3.700 3.527 3.304 3.619 . 0 0 "[ . 1 . 2]" 1
80 1 7 LYS QZ 1 11 ILE H . . 5.500 5.627 5.558 5.685 0.185 15 0 "[ . 1 . 2]" 1
81 1 7 LYS QZ 1 26 ILE QG . . 5.500 3.502 3.398 3.591 . 0 0 "[ . 1 . 2]" 1
82 1 8 CYS H 1 8 CYS HB2 . . 3.920 2.833 2.721 3.680 . 0 0 "[ . 1 . 2]" 1
83 1 8 CYS H 1 8 CYS QB . . 3.150 2.717 2.661 3.076 . 0 0 "[ . 1 . 2]" 1
84 1 8 CYS H 1 8 CYS HB3 . . 3.920 3.727 3.294 3.783 . 0 0 "[ . 1 . 2]" 1
85 1 8 CYS H 1 27 GLY H . . 3.830 3.297 3.123 3.665 . 0 0 "[ . 1 . 2]" 1
86 1 8 CYS H 1 28 PHE HA . . 4.060 3.960 3.686 4.099 0.039 1 0 "[ . 1 . 2]" 1
87 1 8 CYS H 1 28 PHE QD . . 5.040 4.752 4.611 4.996 . 0 0 "[ . 1 . 2]" 1
88 1 8 CYS HA 1 9 ASP H . . 3.170 2.433 2.398 2.493 . 0 0 "[ . 1 . 2]" 1
89 1 8 CYS QB 1 9 ASP H . . 3.440 2.382 2.209 2.456 . 0 0 "[ . 1 . 2]" 1
90 1 8 CYS HB2 1 9 ASP H . . 4.040 3.259 2.234 3.441 . 0 0 "[ . 1 . 2]" 1
91 1 8 CYS HB3 1 9 ASP H . . 4.040 2.561 2.373 3.483 . 0 0 "[ . 1 . 2]" 1
92 1 9 ASP H 1 9 ASP HA . . 2.910 2.796 2.787 2.802 . 0 0 "[ . 1 . 2]" 1
93 1 9 ASP H 1 9 ASP QB . . 3.740 2.333 2.109 2.650 . 0 0 "[ . 1 . 2]" 1
94 1 9 ASP H 1 10 GLY H . . 3.100 2.673 2.662 2.689 . 0 0 "[ . 1 . 2]" 1
95 1 9 ASP QB 1 10 GLY H . . 4.440 3.097 3.046 3.149 . 0 0 "[ . 1 . 2]" 1
96 1 10 GLY H 1 12 ILE HB . . 4.820 4.026 3.735 4.154 . 0 0 "[ . 1 . 2]" 1
97 1 11 ILE H 1 11 ILE HB . . 3.760 3.612 3.607 3.614 . 0 0 "[ . 1 . 2]" 1
98 1 11 ILE H 1 11 ILE MD . . 4.060 3.859 3.777 3.916 . 0 0 "[ . 1 . 2]" 1
99 1 11 ILE H 1 11 ILE QG . . 2.640 2.223 2.111 2.301 . 0 0 "[ . 1 . 2]" 1
100 1 11 ILE H 1 11 ILE MG . . 3.300 2.173 2.035 2.406 . 0 0 "[ . 1 . 2]" 1
101 1 11 ILE H 1 25 ILE QG . . 3.680 3.695 3.568 3.774 0.094 5 0 "[ . 1 . 2]" 1
102 1 11 ILE H 1 25 ILE MG . . 3.700 3.852 3.812 3.921 0.221 19 0 "[ . 1 . 2]" 1
103 1 11 ILE HA 1 11 ILE MD . . 4.110 3.929 3.860 4.003 . 0 0 "[ . 1 . 2]" 1
104 1 11 ILE HB 1 11 ILE MD . . 2.490 2.181 2.140 2.215 . 0 0 "[ . 1 . 2]" 1
105 1 11 ILE MD 1 11 ILE MG . . 2.950 2.822 2.697 2.903 . 0 0 "[ . 1 . 2]" 1
106 1 11 ILE MD 1 12 ILE H . . 4.630 3.452 3.317 3.638 . 0 0 "[ . 1 . 2]" 1
107 1 11 ILE MD 1 12 ILE HA . . 4.210 3.413 3.227 3.659 . 0 0 "[ . 1 . 2]" 1
108 1 11 ILE MG 1 12 ILE H . . 4.300 4.067 4.010 4.140 . 0 0 "[ . 1 . 2]" 1
109 1 12 ILE H 1 12 ILE HB . . 3.450 2.595 2.518 2.642 . 0 0 "[ . 1 . 2]" 1
110 1 12 ILE H 1 12 ILE MD . . 4.960 3.701 2.458 3.878 . 0 0 "[ . 1 . 2]" 1
111 1 12 ILE HA 1 12 ILE MD . . 4.450 3.845 3.677 3.877 . 0 0 "[ . 1 . 2]" 1
112 1 12 ILE HB 1 12 ILE MD . . 2.820 2.327 2.156 2.401 . 0 0 "[ . 1 . 2]" 1
113 1 12 ILE HB 1 12 ILE QG . . 2.590 2.381 2.353 2.539 . 0 0 "[ . 1 . 2]" 1
114 1 12 ILE HB 1 14 GLN H . . 4.080 3.679 3.583 3.846 . 0 0 "[ . 1 . 2]" 1
115 1 13 ASN H 1 13 ASN HA . . 2.920 2.909 2.900 2.915 . 0 0 "[ . 1 . 2]" 1
116 1 13 ASN H 1 13 ASN HB2 . . 3.500 2.424 2.295 2.454 . 0 0 "[ . 1 . 2]" 1
117 1 13 ASN H 1 13 ASN HB3 . . 3.690 3.624 3.566 3.637 . 0 0 "[ . 1 . 2]" 1
118 1 13 ASN H 1 13 ASN HD21 . . 3.740 1.897 1.836 2.252 . 0 0 "[ . 1 . 2]" 1
119 1 13 ASN H 1 13 ASN HD22 . . 3.870 3.553 3.481 3.888 0.018 18 0 "[ . 1 . 2]" 1
120 1 13 ASN H 1 14 GLN H . . 3.450 2.939 2.926 2.967 . 0 0 "[ . 1 . 2]" 1
121 1 13 ASN H 1 14 GLN HA . . 4.990 4.807 4.776 4.853 . 0 0 "[ . 1 . 2]" 1
122 1 13 ASN HA 1 13 ASN HB3 . . 2.940 2.505 2.486 2.590 . 0 0 "[ . 1 . 2]" 1
123 1 13 ASN HA 1 13 ASN HD21 . . 3.300 3.261 2.492 3.418 0.118 7 0 "[ . 1 . 2]" 1
124 1 13 ASN HA 1 13 ASN HD22 . . 4.280 4.013 3.568 4.109 . 0 0 "[ . 1 . 2]" 1
125 1 13 ASN HA 1 21 CYS QB . . 3.680 2.249 2.061 2.338 . 0 0 "[ . 1 . 2]" 1
126 1 13 ASN HB2 1 13 ASN HD21 . . 2.880 2.527 2.466 2.831 . 0 0 "[ . 1 . 2]" 1
127 1 13 ASN HB2 1 13 ASN HD22 . . 4.000 3.602 3.575 3.737 . 0 0 "[ . 1 . 2]" 1
128 1 13 ASN HB2 1 14 GLN H . . 5.030 4.121 4.109 4.143 . 0 0 "[ . 1 . 2]" 1
129 1 13 ASN HB3 1 14 GLN H . . 4.590 4.438 4.374 4.452 . 0 0 "[ . 1 . 2]" 1
130 1 14 GLN H 1 14 GLN HB2 . . 4.100 2.331 2.181 2.554 . 0 0 "[ . 1 . 2]" 1
131 1 14 GLN H 1 14 GLN QB . . 3.340 2.228 2.160 2.289 . 0 0 "[ . 1 . 2]" 1
132 1 14 GLN H 1 14 GLN HB3 . . 4.100 2.953 2.585 3.487 . 0 0 "[ . 1 . 2]" 1
133 1 14 GLN H 1 14 GLN HE21 . . 5.500 4.332 3.585 4.590 . 0 0 "[ . 1 . 2]" 1
134 1 14 GLN H 1 14 GLN HE22 . . 5.500 5.090 3.759 5.504 0.004 16 0 "[ . 1 . 2]" 1
135 1 14 GLN H 1 14 GLN HG2 . . 4.800 4.510 3.985 4.678 . 0 0 "[ . 1 . 2]" 1
136 1 14 GLN H 1 14 GLN HG3 . . 4.580 4.407 4.146 4.503 . 0 0 "[ . 1 . 2]" 1
137 1 14 GLN H 1 21 CYS QB . . 5.240 4.418 4.074 4.520 . 0 0 "[ . 1 . 2]" 1
138 1 14 GLN HA 1 14 GLN HE21 . . 3.760 2.023 1.950 2.656 . 0 0 "[ . 1 . 2]" 1
139 1 14 GLN HA 1 14 GLN HE22 . . 4.240 3.428 3.145 3.552 . 0 0 "[ . 1 . 2]" 1
140 1 14 GLN HA 1 14 GLN HG2 . . 4.110 3.648 3.618 3.685 . 0 0 "[ . 1 . 2]" 1
141 1 14 GLN HA 1 14 GLN HG3 . . 3.330 2.523 2.432 3.112 . 0 0 "[ . 1 . 2]" 1
142 1 14 GLN QB 1 14 GLN HE21 . . 4.110 3.184 1.981 3.540 . 0 0 "[ . 1 . 2]" 1
143 1 14 GLN QB 1 14 GLN HG3 . . 2.600 2.414 2.265 2.475 . 0 0 "[ . 1 . 2]" 1
144 1 14 GLN HB2 1 14 GLN HE21 . . 4.720 3.399 1.991 4.073 . 0 0 "[ . 1 . 2]" 1
145 1 14 GLN HB3 1 14 GLN HE21 . . 4.720 3.980 3.524 4.088 . 0 0 "[ . 1 . 2]" 1
146 1 14 GLN HE21 1 14 GLN HG3 . . 3.330 2.396 2.228 3.531 0.201 11 0 "[ . 1 . 2]" 1
147 1 14 GLN HG3 1 15 CYS H . . 4.930 4.359 4.114 4.949 0.019 17 0 "[ . 1 . 2]" 1
148 1 15 CYS H 1 16 CYS H . . 5.500 4.144 4.134 4.153 . 0 0 "[ . 1 . 2]" 1
149 1 15 CYS H 1 21 CYS QB . . 5.340 3.496 3.365 3.636 . 0 0 "[ . 1 . 2]" 1
150 1 16 CYS H 1 16 CYS HB2 . . 3.790 2.349 2.275 2.449 . 0 0 "[ . 1 . 2]" 1
151 1 16 CYS H 1 16 CYS QB . . 3.160 2.319 2.250 2.410 . 0 0 "[ . 1 . 2]" 1
152 1 16 CYS H 1 16 CYS HB3 . . 3.790 3.569 3.544 3.592 . 0 0 "[ . 1 . 2]" 1
153 1 16 CYS H 1 17 ASP H . . 3.810 3.187 3.112 3.267 . 0 0 "[ . 1 . 2]" 1
154 1 16 CYS QB 1 17 ASP H . . 4.090 2.150 2.030 2.280 . 0 0 "[ . 1 . 2]" 1
155 1 17 ASP H 1 17 ASP QB . . 3.200 2.793 2.356 3.153 . 0 0 "[ . 1 . 2]" 1
156 1 17 ASP H 1 18 PRO HA . . 4.830 4.736 4.725 4.743 . 0 0 "[ . 1 . 2]" 1
157 1 17 ASP QB 1 18 PRO HA . . 4.250 1.958 1.912 2.065 . 0 0 "[ . 1 . 2]" 1
158 1 18 PRO QD 1 19 TRP H . . 4.730 2.688 2.677 2.694 . 0 0 "[ . 1 . 2]" 1
159 1 19 TRP H 1 19 TRP HB3 . . 3.780 3.712 3.657 3.752 . 0 0 "[ . 1 . 2]" 1
160 1 19 TRP H 1 19 TRP HD1 . . 5.280 4.000 3.679 4.265 . 0 0 "[ . 1 . 2]" 1
161 1 19 TRP H 1 19 TRP HE3 . . 5.500 5.200 5.014 5.370 . 0 0 "[ . 1 . 2]" 1
162 1 19 TRP HA 1 19 TRP HD1 . . 5.180 4.389 4.285 4.474 . 0 0 "[ . 1 . 2]" 1
163 1 19 TRP HA 1 19 TRP HE1 . . 5.500 5.457 5.371 5.513 0.013 4 0 "[ . 1 . 2]" 1
164 1 19 TRP HA 1 19 TRP HE3 . . 3.590 2.422 2.149 2.689 . 0 0 "[ . 1 . 2]" 1
165 1 19 TRP HA 1 19 TRP HZ3 . . 5.500 4.567 4.337 4.803 . 0 0 "[ . 1 . 2]" 1
166 1 19 TRP HB2 1 19 TRP HE1 . . 5.030 4.753 4.750 4.760 . 0 0 "[ . 1 . 2]" 1
167 1 19 TRP HB3 1 19 TRP HZ3 . . 5.500 5.232 5.116 5.355 . 0 0 "[ . 1 . 2]" 1
168 1 19 TRP HE3 1 20 LEU H . . 4.890 4.761 4.587 4.867 . 0 0 "[ . 1 . 2]" 1
169 1 20 LEU H 1 20 LEU QB . . 3.220 2.990 2.771 3.104 . 0 0 "[ . 1 . 2]" 1
170 1 20 LEU H 1 20 LEU QD . . 4.640 2.193 1.916 2.454 . 0 0 "[ . 1 . 2]" 1
171 1 20 LEU H 1 20 LEU HG . . 3.900 2.720 2.212 3.603 . 0 0 "[ . 1 . 2]" 1
172 1 20 LEU H 1 22 THR HB . . 5.500 5.598 5.564 5.646 0.146 4 0 "[ . 1 . 2]" 1
173 1 20 LEU H 1 29 CYS HB2 . . 4.420 3.786 3.714 3.985 . 0 0 "[ . 1 . 2]" 1
174 1 20 LEU H 1 30 LEU H . . 4.260 3.956 3.892 4.162 . 0 0 "[ . 1 . 2]" 1
175 1 20 LEU HA 1 20 LEU QD . . 4.050 3.307 3.258 3.437 . 0 0 "[ . 1 . 2]" 1
176 1 20 LEU HA 1 20 LEU HG . . 3.830 3.684 3.644 3.705 . 0 0 "[ . 1 . 2]" 1
177 1 20 LEU HA 1 21 CYS H . . 3.420 2.388 2.385 2.394 . 0 0 "[ . 1 . 2]" 1
178 1 20 LEU QB 1 20 LEU HG . . 2.550 2.445 2.365 2.522 . 0 0 "[ . 1 . 2]" 1
179 1 20 LEU QB 1 21 CYS H . . 5.450 2.460 2.398 2.577 . 0 0 "[ . 1 . 2]" 1
180 1 20 LEU QB 1 30 LEU H . . 5.500 5.629 5.602 5.655 0.155 20 0 "[ . 1 . 2]" 1
181 1 20 LEU QD 1 30 LEU H . . 4.920 4.297 3.328 4.748 . 0 0 "[ . 1 . 2]" 1
182 1 20 LEU HG 1 22 THR H . . 4.540 4.293 3.652 4.567 0.027 17 0 "[ . 1 . 2]" 1
183 1 21 CYS H 1 21 CYS QB . . 2.890 2.322 2.155 2.352 . 0 0 "[ . 1 . 2]" 1
184 1 21 CYS H 1 29 CYS HB2 . . 4.870 4.153 4.102 4.270 . 0 0 "[ . 1 . 2]" 1
185 1 21 CYS HA 1 29 CYS HB3 . . 4.520 1.920 1.901 1.935 . 0 0 "[ . 1 . 2]" 1
186 1 22 THR H 1 22 THR HB . . 2.830 2.701 2.663 2.779 . 0 0 "[ . 1 . 2]" 1
187 1 22 THR H 1 22 THR HG1 . . 3.860 3.436 3.038 3.636 . 0 0 "[ . 1 . 2]" 1
188 1 22 THR H 1 27 GLY QA . . 5.500 4.917 4.811 4.981 . 0 0 "[ . 1 . 2]" 1
189 1 22 THR H 1 28 PHE HA . . 5.420 5.058 4.904 5.105 . 0 0 "[ . 1 . 2]" 1
190 1 22 THR H 1 30 LEU H . . 3.790 3.550 3.402 3.590 . 0 0 "[ . 1 . 2]" 1
191 1 22 THR H 1 30 LEU QD . . 4.310 3.615 3.041 4.320 0.010 16 0 "[ . 1 . 2]" 1
192 1 22 THR HB 1 30 LEU H . . 4.560 4.536 4.228 4.594 0.034 15 0 "[ . 1 . 2]" 1
193 1 23 PRO HA 1 24 PRO HD2 . . 3.070 2.589 2.583 2.610 . 0 0 "[ . 1 . 2]" 1
194 1 23 PRO HA 1 24 PRO QD . . 2.580 2.210 2.205 2.224 . 0 0 "[ . 1 . 2]" 1
195 1 23 PRO HA 1 24 PRO HD3 . . 3.070 2.398 2.393 2.411 . 0 0 "[ . 1 . 2]" 1
196 1 23 PRO QB 1 24 PRO HA . . 5.130 4.513 4.502 4.516 . 0 0 "[ . 1 . 2]" 1
197 1 23 PRO QB 1 24 PRO QD . . 2.880 1.896 1.854 1.909 . 0 0 "[ . 1 . 2]" 1
198 1 23 PRO HB2 1 24 PRO HD2 . . 3.770 1.958 1.910 1.973 . 0 0 "[ . 1 . 2]" 1
199 1 23 PRO HB2 1 24 PRO HD3 . . 3.770 3.414 3.372 3.426 . 0 0 "[ . 1 . 2]" 1
200 1 23 PRO HB3 1 24 PRO HD2 . . 3.770 2.669 2.647 2.676 . 0 0 "[ . 1 . 2]" 1
201 1 23 PRO HB3 1 24 PRO HD3 . . 3.770 3.705 3.677 3.714 . 0 0 "[ . 1 . 2]" 1
202 1 24 PRO HA 1 25 ILE H . . 3.500 3.514 3.480 3.575 0.075 5 0 "[ . 1 . 2]" 1
203 1 24 PRO HB2 1 25 ILE H . . 3.380 2.172 1.904 2.801 . 0 0 "[ . 1 . 2]" 1
204 1 24 PRO HB2 1 25 ILE QG . . 3.410 2.727 2.694 2.775 . 0 0 "[ . 1 . 2]" 1
205 1 24 PRO HB3 1 25 ILE H . . 4.210 3.495 3.352 3.835 . 0 0 "[ . 1 . 2]" 1
206 1 24 PRO QD 1 25 ILE H . . 3.560 3.184 2.746 3.382 . 0 0 "[ . 1 . 2]" 1
207 1 24 PRO QG 1 25 ILE H . . 3.960 1.764 1.708 1.839 . 0 0 "[ . 1 . 2]" 1
208 1 25 ILE H 1 25 ILE MD . . 3.940 3.304 2.086 3.679 . 0 0 "[ . 1 . 2]" 1
209 1 25 ILE H 1 25 ILE QG . . 3.620 1.933 1.816 2.133 . 0 0 "[ . 1 . 2]" 1
210 1 25 ILE H 1 25 ILE MG . . 3.940 3.761 3.738 3.819 . 0 0 "[ . 1 . 2]" 1
211 1 25 ILE H 1 26 ILE H . . 4.480 4.368 4.310 4.401 . 0 0 "[ . 1 . 2]" 1
212 1 25 ILE HA 1 25 ILE MD . . 4.190 3.816 3.740 3.900 . 0 0 "[ . 1 . 2]" 1
213 1 25 ILE HB 1 25 ILE MD . . 3.020 2.380 2.127 2.469 . 0 0 "[ . 1 . 2]" 1
214 1 25 ILE MD 1 25 ILE MG . . 2.850 2.196 1.933 2.894 0.044 6 0 "[ . 1 . 2]" 1
215 1 25 ILE QG 1 25 ILE MG . . 2.770 2.279 2.044 2.401 . 0 0 "[ . 1 . 2]" 1
216 1 25 ILE QG 1 26 ILE H . . 5.440 4.429 4.382 4.465 . 0 0 "[ . 1 . 2]" 1
217 1 26 ILE H 1 26 ILE HB . . 4.100 3.702 3.661 3.728 . 0 0 "[ . 1 . 2]" 1
218 1 26 ILE H 1 26 ILE MD . . 3.380 2.602 2.480 2.885 . 0 0 "[ . 1 . 2]" 1
219 1 26 ILE H 1 26 ILE QG . . 4.340 2.881 2.780 2.939 . 0 0 "[ . 1 . 2]" 1
220 1 26 ILE H 1 26 ILE MG . . 4.070 3.976 3.964 3.998 . 0 0 "[ . 1 . 2]" 1
221 1 26 ILE H 1 27 GLY H . . 3.190 3.122 2.870 3.245 0.055 18 0 "[ . 1 . 2]" 1
222 1 26 ILE H 1 27 GLY QA . . 5.420 4.622 4.572 4.653 . 0 0 "[ . 1 . 2]" 1
223 1 26 ILE HA 1 26 ILE MD . . 2.700 2.170 2.095 2.226 . 0 0 "[ . 1 . 2]" 1
224 1 26 ILE HA 1 26 ILE MG . . 3.510 2.199 2.177 2.239 . 0 0 "[ . 1 . 2]" 1
225 1 26 ILE HA 1 27 GLY H . . 2.650 2.359 2.293 2.526 . 0 0 "[ . 1 . 2]" 1
226 1 26 ILE HB 1 26 ILE MD . . 3.300 3.228 3.225 3.229 . 0 0 "[ . 1 . 2]" 1
227 1 26 ILE HB 1 27 GLY H . . 4.660 4.419 4.387 4.444 . 0 0 "[ . 1 . 2]" 1
228 1 26 ILE MD 1 26 ILE MG . . 2.500 2.073 1.946 2.145 . 0 0 "[ . 1 . 2]" 1
229 1 26 ILE MD 1 27 GLY H . . 4.300 4.115 4.050 4.218 . 0 0 "[ . 1 . 2]" 1
230 1 26 ILE QG 1 26 ILE MG . . 2.400 2.215 2.180 2.276 . 0 0 "[ . 1 . 2]" 1
231 1 26 ILE QG 1 27 GLY H . . 5.500 4.862 4.822 4.900 . 0 0 "[ . 1 . 2]" 1
232 1 26 ILE MG 1 27 GLY H . . 4.510 3.591 3.464 3.850 . 0 0 "[ . 1 . 2]" 1
233 1 27 GLY QA 1 28 PHE H . . 2.710 2.282 2.278 2.283 . 0 0 "[ . 1 . 2]" 1
234 1 27 GLY QA 1 28 PHE QD . . 3.510 3.249 3.107 3.320 . 0 0 "[ . 1 . 2]" 1
235 1 27 GLY QA 1 28 PHE HZ . . 5.500 4.831 4.719 5.168 . 0 0 "[ . 1 . 2]" 1
236 1 28 PHE H 1 28 PHE HB2 . . 4.070 2.913 2.765 2.958 . 0 0 "[ . 1 . 2]" 1
237 1 28 PHE H 1 28 PHE QB . . 3.520 2.831 2.701 2.869 . 0 0 "[ . 1 . 2]" 1
238 1 28 PHE H 1 28 PHE HB3 . . 4.070 3.854 3.795 3.863 . 0 0 "[ . 1 . 2]" 1
239 1 28 PHE H 1 28 PHE QD . . 3.680 2.512 2.347 2.561 . 0 0 "[ . 1 . 2]" 1
240 1 28 PHE HA 1 28 PHE QD . . 3.300 3.114 3.090 3.134 . 0 0 "[ . 1 . 2]" 1
241 1 28 PHE HA 1 29 CYS H . . 2.910 2.194 2.188 2.207 . 0 0 "[ . 1 . 2]" 1
242 1 28 PHE QB 1 29 CYS H . . 4.000 2.986 2.937 3.008 . 0 0 "[ . 1 . 2]" 1
243 1 28 PHE QD 1 29 CYS H . . 4.550 4.518 4.415 4.580 0.030 12 0 "[ . 1 . 2]" 1
244 1 29 CYS H 1 29 CYS HB2 . . 3.720 3.597 3.592 3.600 . 0 0 "[ . 1 . 2]" 1
245 1 29 CYS H 1 29 CYS HB3 . . 3.290 2.753 2.727 2.776 . 0 0 "[ . 1 . 2]" 1
246 1 29 CYS HA 1 29 CYS HB2 . . 2.550 2.506 2.499 2.514 . 0 0 "[ . 1 . 2]" 1
247 1 29 CYS HA 1 29 CYS HB3 . . 3.010 2.403 2.397 2.410 . 0 0 "[ . 1 . 2]" 1
248 1 29 CYS HA 1 30 LEU H . . 2.740 2.155 2.153 2.157 . 0 0 "[ . 1 . 2]" 1
249 1 29 CYS HB2 1 30 LEU H . . 4.680 3.267 3.254 3.281 . 0 0 "[ . 1 . 2]" 1
250 1 29 CYS HB3 1 30 LEU H . . 4.210 4.142 4.128 4.153 . 0 0 "[ . 1 . 2]" 1
251 1 30 LEU H 1 30 LEU QB . . 3.700 3.028 2.606 3.218 . 0 0 "[ . 1 . 2]" 1
252 1 30 LEU H 1 30 LEU QD . . 4.420 2.401 1.978 3.305 . 0 0 "[ . 1 . 2]" 1
253 1 30 LEU H 1 30 LEU HG . . 3.970 2.892 2.171 3.968 . 0 0 "[ . 1 . 2]" 1
254 1 30 LEU HA 1 30 LEU QD . . 3.850 3.294 2.816 3.397 . 0 0 "[ . 1 . 2]" 1
255 1 30 LEU HA 1 30 LEU HG . . 3.940 3.385 2.307 3.703 . 0 0 "[ . 1 . 2]" 1
256 1 30 LEU QB 1 30 LEU QD . . 2.720 1.825 1.758 1.894 . 0 0 "[ . 1 . 2]" 1
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