NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
502463 |
2laq   |
17533 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2laq
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 248
_Distance_constraint_stats_list.Viol_count 774
_Distance_constraint_stats_list.Viol_total 1456.603
_Distance_constraint_stats_list.Viol_max 0.644
_Distance_constraint_stats_list.Viol_rms 0.0515
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0147
_Distance_constraint_stats_list.Viol_average_violations_only 0.0941
_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 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLU 0.041 0.027 18 0 "[ . 1 . 2]"
1 3 TRP 0.042 0.024 14 0 "[ . 1 . 2]"
1 4 PRO 1.919 0.555 6 1 "[ .+ 1 . 2]"
1 5 TRP 4.478 0.555 6 1 "[ .+ 1 . 2]"
1 6 ASN 1.928 0.213 11 0 "[ . 1 . 2]"
1 7 ARG 0.780 0.131 1 0 "[ . 1 . 2]"
1 8 LYS 0.727 0.120 12 0 "[ . 1 . 2]"
1 9 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 THR 0.434 0.083 16 0 "[ . 1 . 2]"
1 11 LYS 1.140 0.220 17 0 "[ . 1 . 2]"
1 12 PHE 1.524 0.212 16 0 "[ . 1 . 2]"
1 13 HYP 1.267 0.212 16 0 "[ . 1 . 2]"
1 14 ILE 1.560 0.121 3 0 "[ . 1 . 2]"
1 15 HYP 0.007 0.004 1 0 "[ . 1 . 2]"
1 16 SER 0.007 0.004 1 0 "[ . 1 . 2]"
1 17 HYP 0.003 0.003 10 0 "[ . 1 . 2]"
1 18 ASN 1.036 0.145 14 0 "[ . 1 . 2]"
1 19 HYP 7.066 0.507 17 1 "[ . 1 . + 2]"
1 20 ARG 10.902 0.516 15 2 "[ . 1 + - 2]"
1 21 ASP 2.655 0.266 2 0 "[ . 1 . 2]"
1 22 LYS 0.747 0.266 2 0 "[ . 1 . 2]"
1 23 TRP 15.803 0.585 12 3 "[ . 1 +* . - 2]"
1 24 CYS 7.519 0.644 19 4 "[ . 1 ** . - +2]"
1 25 ARG 6.941 0.200 19 0 "[ . 1 . 2]"
1 26 LEU 6.169 0.644 19 1 "[ . 1 . +2]"
1 27 ASN 0.984 0.138 7 0 "[ . 1 . 2]"
1 28 LEU 7.794 0.262 7 0 "[ . 1 . 2]"
1 29 GLY 4.219 0.219 19 0 "[ . 1 . 2]"
1 30 PRO 4.197 0.449 20 0 "[ . 1 . 2]"
1 31 ALA 2.687 0.449 20 0 "[ . 1 . 2]"
1 32 TRP 11.878 0.363 20 0 "[ . 1 . 2]"
1 33 GLY 6.750 0.379 18 0 "[ . 1 . 2]"
1 34 GLY 4.250 0.379 18 0 "[ . 1 . 2]"
1 35 ARG 0.344 0.065 3 0 "[ . 1 . 2]"
1 36 CYS 0.381 0.065 3 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 1 TRP HA 1 1 TRP HE3 . . 5.500 3.909 2.025 5.085 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU HA 1 2 GLU HB2 . . 2.550 2.493 2.416 2.577 0.027 18 0 "[ . 1 . 2]" 1
3 1 2 GLU HA 1 2 GLU HB3 . . 2.550 2.448 2.373 2.526 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLU HA 1 3 TRP H . . 3.140 2.487 2.202 2.939 . 0 0 "[ . 1 . 2]" 1
5 1 3 TRP H 1 3 TRP HD1 . . 5.220 4.125 2.590 5.244 0.024 14 0 "[ . 1 . 2]" 1
6 1 3 TRP HA 1 3 TRP HE3 . . 4.380 2.855 1.997 4.158 . 0 0 "[ . 1 . 2]" 1
7 1 3 TRP HA 1 4 PRO HD2 . . 3.050 2.290 1.870 2.603 . 0 0 "[ . 1 . 2]" 1
8 1 3 TRP HA 1 4 PRO QD . . 2.590 1.995 1.793 2.116 . 0 0 "[ . 1 . 2]" 1
9 1 3 TRP HA 1 4 PRO HD3 . . 3.050 2.327 2.082 2.965 . 0 0 "[ . 1 . 2]" 1
10 1 3 TRP QB 1 4 PRO HD2 . . 6.310 2.672 1.867 4.154 . 0 0 "[ . 1 . 2]" 1
11 1 3 TRP QB 1 4 PRO QD . . 6.060 2.570 1.845 3.753 . 0 0 "[ . 1 . 2]" 1
12 1 3 TRP QB 1 4 PRO HD3 . . 6.310 3.671 2.881 4.375 . 0 0 "[ . 1 . 2]" 1
13 1 3 TRP QB 1 5 TRP H . . 5.320 4.352 2.994 4.806 . 0 0 "[ . 1 . 2]" 1
14 1 3 TRP QB 1 5 TRP HE1 . . 6.380 4.188 1.737 5.751 . 0 0 "[ . 1 . 2]" 1
15 1 3 TRP HE3 1 4 PRO HD2 . . 5.190 3.412 1.999 5.199 0.009 20 0 "[ . 1 . 2]" 1
16 1 3 TRP HE3 1 4 PRO QD . . 4.760 3.050 1.947 4.181 . 0 0 "[ . 1 . 2]" 1
17 1 3 TRP HE3 1 4 PRO HD3 . . 5.190 3.792 2.651 5.196 0.006 14 0 "[ . 1 . 2]" 1
18 1 4 PRO HA 1 5 TRP H . . 3.140 2.878 2.499 3.695 0.555 6 1 "[ .+ 1 . 2]" 1
19 1 4 PRO QB 1 5 TRP H . . 4.480 3.921 2.149 4.209 . 0 0 "[ . 1 . 2]" 1
20 1 4 PRO QD 1 5 TRP H . . 5.690 4.461 3.624 4.937 . 0 0 "[ . 1 . 2]" 1
21 1 5 TRP H 1 6 ASN H . . 3.420 2.921 1.926 3.508 0.088 7 0 "[ . 1 . 2]" 1
22 1 5 TRP HA 1 5 TRP HD1 . . 4.480 3.902 2.080 4.490 0.010 4 0 "[ . 1 . 2]" 1
23 1 5 TRP HA 1 5 TRP HE3 . . 4.880 4.281 2.493 5.194 0.314 14 0 "[ . 1 . 2]" 1
24 1 5 TRP HA 1 6 ASN H . . 3.300 3.048 2.274 3.513 0.213 11 0 "[ . 1 . 2]" 1
25 1 5 TRP QB 1 6 ASN H . . 4.520 3.208 1.807 4.124 . 0 0 "[ . 1 . 2]" 1
26 1 5 TRP HD1 1 6 ASN H . . 5.310 4.645 2.179 5.419 0.109 7 0 "[ . 1 . 2]" 1
27 1 5 TRP HE3 1 6 ASN H . . 5.500 5.036 2.077 5.593 0.093 7 0 "[ . 1 . 2]" 1
28 1 6 ASN HA 1 7 ARG H . . 3.360 2.475 2.252 2.777 . 0 0 "[ . 1 . 2]" 1
29 1 7 ARG H 1 7 ARG HB2 . . 3.670 2.584 2.188 2.821 . 0 0 "[ . 1 . 2]" 1
30 1 7 ARG H 1 7 ARG QB . . 3.360 2.526 2.165 2.750 . 0 0 "[ . 1 . 2]" 1
31 1 7 ARG H 1 7 ARG HB3 . . 3.670 3.599 2.981 3.801 0.131 1 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 7 ARG HG2 . . 4.970 4.267 3.593 4.762 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG H 1 7 ARG QG . . 4.230 3.468 2.835 3.834 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 7 ARG HG3 . . 4.970 3.734 2.931 4.252 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG H 1 8 LYS H . . 3.640 3.443 2.934 3.639 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG HA 1 7 ARG QD . . 4.670 3.830 3.411 4.119 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG HA 1 7 ARG HG2 . . 3.300 2.386 2.009 3.044 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG HA 1 7 ARG HG3 . . 3.300 2.756 2.075 3.256 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG HA 1 8 LYS H . . 2.740 2.484 2.276 2.743 0.003 15 0 "[ . 1 . 2]" 1
40 1 8 LYS H 1 8 LYS HB2 . . 3.240 2.614 2.010 3.291 0.051 13 0 "[ . 1 . 2]" 1
41 1 8 LYS H 1 8 LYS HB3 . . 3.240 3.132 2.033 3.300 0.060 19 0 "[ . 1 . 2]" 1
42 1 8 LYS H 1 9 HYP HD22 . . 6.200 3.463 2.376 4.313 . 0 0 "[ . 1 . 2]" 1
43 1 8 LYS HA 1 8 LYS HB2 . . 2.900 2.717 2.235 2.920 0.020 19 0 "[ . 1 . 2]" 1
44 1 8 LYS HA 1 8 LYS QB . . 2.680 2.475 2.142 2.547 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS HA 1 8 LYS HB3 . . 2.900 2.897 2.746 3.020 0.120 12 0 "[ . 1 . 2]" 1
46 1 8 LYS HA 1 9 HYP HD22 . . 2.830 2.003 1.773 2.176 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS HA 1 9 HYP HD23 . . 3.170 2.072 1.788 2.305 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS HB2 1 9 HYP HD22 . . 5.500 3.918 2.253 4.296 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS HB2 1 9 HYP HD23 . . 5.500 4.200 2.438 4.575 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS HB3 1 9 HYP HD22 . . 5.500 3.743 2.306 4.379 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS HB3 1 9 HYP HD23 . . 5.500 4.184 2.948 4.672 . 0 0 "[ . 1 . 2]" 1
52 1 8 LYS QG 1 9 HYP HD22 . . 6.380 2.926 1.726 3.828 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS QG 1 9 HYP HD23 . . 6.380 3.350 1.960 4.307 . 0 0 "[ . 1 . 2]" 1
54 1 9 HYP HA 1 10 THR H . . 2.770 2.405 2.188 2.753 . 0 0 "[ . 1 . 2]" 1
55 1 9 HYP HB2 1 10 THR H . . 4.040 3.033 2.414 3.579 . 0 0 "[ . 1 . 2]" 1
56 1 9 HYP HB3 1 10 THR H . . 4.040 3.469 2.670 4.038 . 0 0 "[ . 1 . 2]" 1
57 1 10 THR H 1 10 THR HB . . 3.420 2.997 2.488 3.481 0.061 17 0 "[ . 1 . 2]" 1
58 1 10 THR HA 1 11 LYS H . . 2.860 2.538 2.194 2.819 . 0 0 "[ . 1 . 2]" 1
59 1 10 THR HB 1 11 LYS H . . 3.300 3.180 2.370 3.383 0.083 16 0 "[ . 1 . 2]" 1
60 1 10 THR MG 1 11 LYS H . . 6.530 2.673 1.796 4.207 . 0 0 "[ . 1 . 2]" 1
61 1 10 THR MG 1 12 PHE H . . 6.530 4.717 3.444 5.484 . 0 0 "[ . 1 . 2]" 1
62 1 10 THR MG 1 12 PHE QD . . 8.650 4.818 3.013 6.239 . 0 0 "[ . 1 . 2]" 1
63 1 11 LYS H 1 11 LYS HA . . 2.900 2.788 2.242 2.938 0.038 6 0 "[ . 1 . 2]" 1
64 1 11 LYS H 1 11 LYS HB2 . . 3.300 2.838 2.060 3.520 0.220 17 0 "[ . 1 . 2]" 1
65 1 11 LYS H 1 11 LYS QB . . 2.890 2.508 2.027 2.752 . 0 0 "[ . 1 . 2]" 1
66 1 11 LYS H 1 11 LYS HB3 . . 3.300 2.960 2.507 3.251 . 0 0 "[ . 1 . 2]" 1
67 1 11 LYS H 1 11 LYS HG2 . . 5.500 4.245 1.987 4.941 . 0 0 "[ . 1 . 2]" 1
68 1 11 LYS H 1 11 LYS HG3 . . 5.500 4.217 2.056 4.988 . 0 0 "[ . 1 . 2]" 1
69 1 11 LYS HA 1 11 LYS QG . . 3.820 2.410 1.987 3.365 . 0 0 "[ . 1 . 2]" 1
70 1 11 LYS HA 1 12 PHE H . . 2.650 2.393 2.176 2.650 . 0 0 "[ . 1 . 2]" 1
71 1 11 LYS HA 1 12 PHE QD . . 7.620 4.286 3.535 5.326 . 0 0 "[ . 1 . 2]" 1
72 1 12 PHE H 1 12 PHE HB2 . . 3.730 3.191 1.945 3.737 0.007 20 0 "[ . 1 . 2]" 1
73 1 12 PHE H 1 12 PHE QB . . 3.380 2.736 1.932 3.342 . 0 0 "[ . 1 . 2]" 1
74 1 12 PHE H 1 12 PHE HB3 . . 3.730 3.242 2.649 3.838 0.108 17 0 "[ . 1 . 2]" 1
75 1 12 PHE HA 1 13 HYP HD22 . . 3.070 2.228 1.993 3.282 0.212 16 0 "[ . 1 . 2]" 1
76 1 12 PHE HA 1 13 HYP HD23 . . 3.450 2.298 2.010 3.637 0.187 16 0 "[ . 1 . 2]" 1
77 1 12 PHE QB 1 13 HYP HD22 . . 4.390 1.894 1.791 1.971 . 0 0 "[ . 1 . 2]" 1
78 1 12 PHE HB2 1 13 HYP HD22 . . 5.380 2.194 1.913 2.908 . 0 0 "[ . 1 . 2]" 1
79 1 12 PHE HB2 1 13 HYP HD23 . . 5.380 2.713 1.973 3.535 . 0 0 "[ . 1 . 2]" 1
80 1 12 PHE HB2 1 13 HYP HG . . 5.500 4.785 4.450 5.566 0.066 17 0 "[ . 1 . 2]" 1
81 1 12 PHE HB3 1 13 HYP HD22 . . 5.380 2.505 1.829 2.830 . 0 0 "[ . 1 . 2]" 1
82 1 12 PHE HB3 1 13 HYP HD23 . . 5.380 2.698 1.989 3.034 . 0 0 "[ . 1 . 2]" 1
83 1 12 PHE HB3 1 13 HYP HG . . 5.500 5.067 4.284 5.522 0.022 4 0 "[ . 1 . 2]" 1
84 1 12 PHE QD 1 13 HYP HD22 . . 7.620 3.585 3.148 3.886 . 0 0 "[ . 1 . 2]" 1
85 1 12 PHE QD 1 13 HYP HD23 . . 7.620 4.048 3.280 4.417 . 0 0 "[ . 1 . 2]" 1
86 1 13 HYP HA 1 14 ILE H . . 2.490 2.277 2.177 2.489 . 0 0 "[ . 1 . 2]" 1
87 1 13 HYP HB2 1 14 ILE H . . 3.920 3.090 2.603 3.448 . 0 0 "[ . 1 . 2]" 1
88 1 13 HYP HB2 1 14 ILE H . . 4.170 3.283 2.748 3.697 . 0 0 "[ . 1 . 2]" 1
89 1 13 HYP HB3 1 14 ILE H . . 4.170 3.767 3.221 4.124 . 0 0 "[ . 1 . 2]" 1
90 1 14 ILE H 1 14 ILE HA . . 2.900 2.763 2.206 2.939 0.039 16 0 "[ . 1 . 2]" 1
91 1 14 ILE H 1 14 ILE HB . . 3.140 2.689 2.003 3.165 0.025 1 0 "[ . 1 . 2]" 1
92 1 14 ILE H 1 14 ILE HG12 . . 4.450 3.714 1.945 4.450 . 20 0 "[ . 1 . 2]" 1
93 1 14 ILE H 1 14 ILE HG13 . . 4.450 3.308 1.947 4.437 . 0 0 "[ . 1 . 2]" 1
94 1 14 ILE H 1 15 HYP HD22 . . 5.500 4.210 3.752 4.321 . 0 0 "[ . 1 . 2]" 1
95 1 14 ILE H 1 15 HYP HD23 . . 5.500 4.474 3.876 4.627 . 0 0 "[ . 1 . 2]" 1
96 1 14 ILE HA 1 14 ILE HB . . 2.900 2.871 2.396 3.021 0.121 3 0 "[ . 1 . 2]" 1
97 1 14 ILE HA 1 15 HYP HD22 . . 2.710 1.782 1.768 1.810 . 0 0 "[ . 1 . 2]" 1
98 1 14 ILE HA 1 15 HYP HD23 . . 2.710 1.798 1.784 1.827 . 0 0 "[ . 1 . 2]" 1
99 1 14 ILE HB 1 15 HYP HD22 . . 4.120 3.578 3.373 3.886 . 0 0 "[ . 1 . 2]" 1
100 1 14 ILE HB 1 15 HYP HD23 . . 4.880 4.094 3.708 4.340 . 0 0 "[ . 1 . 2]" 1
101 1 14 ILE MG 1 15 HYP HD22 . . 5.340 2.146 1.712 3.659 . 0 0 "[ . 1 . 2]" 1
102 1 14 ILE MG 1 15 HYP HD23 . . 5.660 2.740 1.996 4.262 . 0 0 "[ . 1 . 2]" 1
103 1 15 HYP HA 1 16 SER H . . 2.590 2.389 2.222 2.594 0.004 1 0 "[ . 1 . 2]" 1
104 1 15 HYP HB2 1 16 SER H . . 3.720 2.823 2.446 3.188 . 0 0 "[ . 1 . 2]" 1
105 1 15 HYP HB2 1 16 SER H . . 3.890 2.989 2.591 3.388 . 0 0 "[ . 1 . 2]" 1
106 1 15 HYP HB3 1 16 SER H . . 3.890 3.469 3.001 3.884 . 0 0 "[ . 1 . 2]" 1
107 1 16 SER HA 1 17 HYP HD22 . . 4.690 2.416 1.843 3.425 . 0 0 "[ . 1 . 2]" 1
108 1 17 HYP HA 1 18 ASN H . . 2.860 2.371 2.178 2.852 . 0 0 "[ . 1 . 2]" 1
109 1 17 HYP HB2 1 18 ASN H . . 4.070 3.017 2.134 3.657 . 0 0 "[ . 1 . 2]" 1
110 1 17 HYP HB2 1 18 ASN H . . 4.290 3.232 2.338 3.963 . 0 0 "[ . 1 . 2]" 1
111 1 17 HYP HB3 1 18 ASN H . . 4.290 3.623 2.465 4.293 0.003 10 0 "[ . 1 . 2]" 1
112 1 18 ASN H 1 18 ASN HB2 . . 3.670 2.814 2.032 3.815 0.145 14 0 "[ . 1 . 2]" 1
113 1 18 ASN H 1 18 ASN QB . . 3.500 2.623 2.008 3.148 . 0 0 "[ . 1 . 2]" 1
114 1 18 ASN H 1 18 ASN HB3 . . 3.670 3.411 3.013 3.680 0.010 17 0 "[ . 1 . 2]" 1
115 1 18 ASN H 1 19 HYP HD22 . . 6.390 3.065 1.846 4.300 . 0 0 "[ . 1 . 2]" 1
116 1 18 ASN H 1 21 ASP QB . . 5.380 4.110 1.973 4.885 . 0 0 "[ . 1 . 2]" 1
117 1 18 ASN HA 1 18 ASN HB2 . . 3.050 2.808 2.380 3.066 0.016 13 0 "[ . 1 . 2]" 1
118 1 18 ASN HA 1 18 ASN HB3 . . 3.050 2.877 2.350 3.063 0.013 9 0 "[ . 1 . 2]" 1
119 1 18 ASN HA 1 19 HYP HD22 . . 3.820 2.635 1.835 3.432 . 0 0 "[ . 1 . 2]" 1
120 1 18 ASN HA 1 20 ARG H . . 5.500 4.989 3.637 5.610 0.110 18 0 "[ . 1 . 2]" 1
121 1 18 ASN HB2 1 19 HYP HD22 . . 5.870 2.953 2.041 4.119 . 0 0 "[ . 1 . 2]" 1
122 1 18 ASN HB3 1 19 HYP HD22 . . 5.870 2.440 1.816 4.354 . 0 0 "[ . 1 . 2]" 1
123 1 19 HYP HA 1 20 ARG H . . 2.800 2.581 2.203 3.307 0.507 17 1 "[ . 1 . + 2]" 1
124 1 19 HYP HB2 1 20 ARG H . . 4.010 3.714 3.592 3.858 . 0 0 "[ . 1 . 2]" 1
125 1 19 HYP HB2 1 21 ASP H . . 5.700 4.724 4.308 5.142 . 0 0 "[ . 1 . 2]" 1
126 1 19 HYP HB2 1 20 ARG H . . 4.260 4.276 4.013 4.681 0.421 20 0 "[ . 1 . 2]" 1
127 1 19 HYP HB3 1 20 ARG H . . 4.260 4.174 3.744 4.427 0.167 10 0 "[ . 1 . 2]" 1
128 1 20 ARG H 1 20 ARG HB2 . . 3.360 3.191 2.848 3.876 0.516 15 1 "[ . 1 + 2]" 1
129 1 20 ARG H 1 20 ARG QB . . 3.180 2.838 2.593 3.058 . 0 0 "[ . 1 . 2]" 1
130 1 20 ARG H 1 20 ARG HB3 . . 3.360 3.285 2.814 3.432 0.072 11 0 "[ . 1 . 2]" 1
131 1 20 ARG H 1 21 ASP H . . 3.140 2.709 1.870 3.234 0.094 16 0 "[ . 1 . 2]" 1
132 1 20 ARG HA 1 21 ASP H . . 2.990 2.891 2.672 3.059 0.069 17 0 "[ . 1 . 2]" 1
133 1 20 ARG HA 1 23 TRP HD1 . . 5.500 3.904 3.650 4.315 . 0 0 "[ . 1 . 2]" 1
134 1 20 ARG HA 1 23 TRP HE1 . . 5.500 5.520 5.502 5.571 0.071 19 0 "[ . 1 . 2]" 1
135 1 20 ARG HA 1 23 TRP HE3 . . 5.500 5.206 4.642 5.631 0.131 2 0 "[ . 1 . 2]" 1
136 1 21 ASP H 1 21 ASP HA . . 2.770 2.856 2.733 2.914 0.144 17 0 "[ . 1 . 2]" 1
137 1 21 ASP HA 1 22 LYS H . . 2.770 2.355 2.252 3.036 0.266 2 0 "[ . 1 . 2]" 1
138 1 21 ASP QB 1 22 LYS H . . 4.110 3.565 2.003 3.826 . 0 0 "[ . 1 . 2]" 1
139 1 22 LYS HA 1 23 TRP H . . 3.170 3.054 2.625 3.220 0.050 10 0 "[ . 1 . 2]" 1
140 1 22 LYS HA 1 23 TRP HD1 . . 5.500 5.258 4.960 5.507 0.007 15 0 "[ . 1 . 2]" 1
141 1 23 TRP H 1 23 TRP HB2 . . 3.110 3.313 3.234 3.460 0.350 19 0 "[ . 1 . 2]" 1
142 1 23 TRP H 1 23 TRP QB . . 2.920 2.029 1.988 2.163 . 0 0 "[ . 1 . 2]" 1
143 1 23 TRP H 1 23 TRP HB3 . . 3.110 2.047 2.006 2.185 . 0 0 "[ . 1 . 2]" 1
144 1 23 TRP H 1 23 TRP HD1 . . 4.880 3.272 2.955 3.461 . 0 0 "[ . 1 . 2]" 1
145 1 23 TRP H 1 23 TRP HE3 . . 5.500 5.532 5.494 5.631 0.131 19 0 "[ . 1 . 2]" 1
146 1 23 TRP H 1 24 CYS H . . 5.500 4.554 4.469 4.645 . 0 0 "[ . 1 . 2]" 1
147 1 23 TRP HA 1 23 TRP HD1 . . 4.290 4.428 4.291 4.571 0.281 11 0 "[ . 1 . 2]" 1
148 1 23 TRP HA 1 23 TRP HE3 . . 4.450 3.882 3.676 4.115 . 0 0 "[ . 1 . 2]" 1
149 1 23 TRP HA 1 24 CYS H . . 2.830 2.694 2.561 2.825 . 0 0 "[ . 1 . 2]" 1
150 1 23 TRP QB 1 23 TRP HE3 . . 3.630 2.348 2.309 2.411 . 0 0 "[ . 1 . 2]" 1
151 1 23 TRP QB 1 24 CYS H . . 3.710 2.773 2.671 2.863 . 0 0 "[ . 1 . 2]" 1
152 1 23 TRP HB2 1 23 TRP HE3 . . 3.790 2.368 2.330 2.431 . 0 0 "[ . 1 . 2]" 1
153 1 23 TRP HB2 1 24 CYS H . . 3.890 2.845 2.743 2.932 . 0 0 "[ . 1 . 2]" 1
154 1 23 TRP HB2 1 28 LEU QD . . 7.630 5.109 2.760 5.703 . 0 0 "[ . 1 . 2]" 1
155 1 23 TRP HB3 1 23 TRP HE3 . . 3.790 3.886 3.770 3.992 0.202 11 0 "[ . 1 . 2]" 1
156 1 23 TRP HB3 1 24 CYS H . . 3.890 3.838 3.674 4.009 0.119 7 0 "[ . 1 . 2]" 1
157 1 23 TRP HB3 1 28 LEU QD . . 7.630 5.329 4.124 5.659 . 0 0 "[ . 1 . 2]" 1
158 1 23 TRP HD1 1 24 CYS H . . 5.500 4.086 3.712 4.515 . 0 0 "[ . 1 . 2]" 1
159 1 23 TRP HD1 1 24 CYS HA . . 4.630 4.599 4.191 5.215 0.585 12 1 "[ . 1 + . 2]" 1
160 1 23 TRP HE3 1 24 CYS H . . 5.500 2.761 2.224 3.182 . 0 0 "[ . 1 . 2]" 1
161 1 23 TRP HE3 1 24 CYS HA . . 4.570 4.727 4.603 5.132 0.562 12 3 "[ . 1 +* . - 2]" 1
162 1 23 TRP HE3 1 24 CYS QB . . 6.380 4.971 3.391 5.763 . 0 0 "[ . 1 . 2]" 1
163 1 23 TRP HE3 1 28 LEU QD . . 7.630 4.869 2.212 5.723 . 0 0 "[ . 1 . 2]" 1
164 1 24 CYS HA 1 25 ARG H . . 2.800 2.408 2.220 2.896 0.096 19 0 "[ . 1 . 2]" 1
165 1 24 CYS HA 1 26 LEU H . . 3.300 3.366 3.127 3.944 0.644 19 1 "[ . 1 . +2]" 1
166 1 24 CYS QB 1 25 ARG H . . 4.360 3.785 2.388 4.105 . 0 0 "[ . 1 . 2]" 1
167 1 24 CYS QB 1 26 LEU H . . 6.310 4.035 2.212 4.949 . 0 0 "[ . 1 . 2]" 1
168 1 24 CYS QB 1 28 LEU QD . . 8.510 2.180 1.658 4.278 . 0 0 "[ . 1 . 2]" 1
169 1 24 CYS QB 1 32 TRP HE3 . . 6.380 5.605 4.673 5.826 . 0 0 "[ . 1 . 2]" 1
170 1 25 ARG H 1 25 ARG HA . . 2.740 2.834 2.670 2.912 0.172 1 0 "[ . 1 . 2]" 1
171 1 25 ARG H 1 25 ARG HB2 . . 2.990 2.327 2.093 2.583 . 0 0 "[ . 1 . 2]" 1
172 1 25 ARG H 1 25 ARG HB3 . . 2.900 2.883 2.689 3.004 0.104 19 0 "[ . 1 . 2]" 1
173 1 25 ARG H 1 26 LEU H . . 5.500 2.304 1.879 2.859 . 0 0 "[ . 1 . 2]" 1
174 1 25 ARG HA 1 25 ARG HB2 . . 2.650 2.706 2.628 2.736 0.086 11 0 "[ . 1 . 2]" 1
175 1 25 ARG HA 1 26 LEU H . . 3.390 3.486 3.413 3.545 0.155 17 0 "[ . 1 . 2]" 1
176 1 25 ARG HB2 1 26 LEU H . . 3.790 3.857 3.812 3.990 0.200 19 0 "[ . 1 . 2]" 1
177 1 25 ARG HB3 1 26 LEU H . . 3.450 3.227 2.953 3.446 . 0 0 "[ . 1 . 2]" 1
178 1 26 LEU H 1 26 LEU HB2 . . 3.670 2.938 2.184 3.699 0.029 13 0 "[ . 1 . 2]" 1
179 1 26 LEU H 1 26 LEU QB . . 3.420 2.765 2.162 3.287 . 0 0 "[ . 1 . 2]" 1
180 1 26 LEU H 1 26 LEU HB3 . . 3.670 3.658 3.466 3.763 0.093 11 0 "[ . 1 . 2]" 1
181 1 26 LEU H 1 26 LEU HG . . 4.350 3.165 1.945 4.295 . 0 0 "[ . 1 . 2]" 1
182 1 26 LEU H 1 27 ASN H . . 4.350 4.330 4.140 4.485 0.135 19 0 "[ . 1 . 2]" 1
183 1 26 LEU HA 1 27 ASN H . . 2.900 2.811 2.756 3.038 0.138 7 0 "[ . 1 . 2]" 1
184 1 26 LEU QB 1 27 ASN H . . 2.960 1.920 1.799 1.948 . 0 0 "[ . 1 . 2]" 1
185 1 26 LEU HB2 1 27 ASN H . . 3.240 2.629 1.935 3.293 0.053 19 0 "[ . 1 . 2]" 1
186 1 26 LEU HB3 1 27 ASN H . . 3.240 2.389 1.807 3.244 0.004 16 0 "[ . 1 . 2]" 1
187 1 26 LEU QD 1 27 ASN H . . 8.100 3.306 2.996 3.614 . 0 0 "[ . 1 . 2]" 1
188 1 27 ASN H 1 27 ASN HA . . 2.860 2.757 2.614 2.882 0.022 11 0 "[ . 1 . 2]" 1
189 1 27 ASN H 1 27 ASN HB2 . . 3.450 2.333 2.027 3.529 0.079 13 0 "[ . 1 . 2]" 1
190 1 27 ASN H 1 27 ASN HB3 . . 3.450 3.118 2.494 3.560 0.110 7 0 "[ . 1 . 2]" 1
191 1 28 LEU H 1 28 LEU HB2 . . 3.140 2.234 2.035 2.820 . 0 0 "[ . 1 . 2]" 1
192 1 28 LEU H 1 28 LEU HB3 . . 2.830 2.917 2.834 3.010 0.180 19 0 "[ . 1 . 2]" 1
193 1 28 LEU HA 1 28 LEU HB2 . . 2.930 2.705 2.619 2.758 . 0 0 "[ . 1 . 2]" 1
194 1 28 LEU HA 1 28 LEU HB3 . . 2.960 2.956 2.927 2.995 0.035 16 0 "[ . 1 . 2]" 1
195 1 28 LEU HA 1 29 GLY H . . 2.770 2.883 2.767 2.989 0.219 19 0 "[ . 1 . 2]" 1
196 1 28 LEU HB2 1 29 GLY H . . 3.550 3.625 3.486 3.753 0.203 20 0 "[ . 1 . 2]" 1
197 1 28 LEU HB2 1 32 TRP HD1 . . 4.630 4.390 3.746 4.835 0.205 20 0 "[ . 1 . 2]" 1
198 1 28 LEU HB3 1 29 GLY H . . 3.110 2.313 1.980 2.562 . 0 0 "[ . 1 . 2]" 1
199 1 28 LEU HB3 1 32 TRP HD1 . . 4.380 4.426 4.026 4.642 0.262 7 0 "[ . 1 . 2]" 1
200 1 28 LEU QD 1 29 GLY H . . 7.630 2.439 1.814 2.934 . 0 0 "[ . 1 . 2]" 1
201 1 28 LEU QD 1 32 TRP HB2 . . 7.630 2.319 1.757 3.553 . 0 0 "[ . 1 . 2]" 1
202 1 28 LEU QD 1 32 TRP HB3 . . 7.630 2.715 1.883 4.272 . 0 0 "[ . 1 . 2]" 1
203 1 28 LEU QD 1 32 TRP HD1 . . 7.630 3.817 1.789 4.919 . 0 0 "[ . 1 . 2]" 1
204 1 28 LEU QD 1 32 TRP HE1 . . 7.630 4.679 2.722 5.668 . 0 0 "[ . 1 . 2]" 1
205 1 28 LEU QD 1 32 TRP HE3 . . 7.630 3.174 1.917 4.558 . 0 0 "[ . 1 . 2]" 1
206 1 28 LEU QD 1 32 TRP HZ3 . . 7.630 4.469 2.321 5.642 . 0 0 "[ . 1 . 2]" 1
207 1 29 GLY H 1 29 GLY HA2 . . 2.930 2.839 2.319 2.960 0.030 6 0 "[ . 1 . 2]" 1
208 1 29 GLY H 1 29 GLY HA3 . . 2.930 2.629 2.248 2.953 0.023 11 0 "[ . 1 . 2]" 1
209 1 29 GLY H 1 30 PRO QD . . 5.740 3.035 1.874 3.997 . 0 0 "[ . 1 . 2]" 1
210 1 29 GLY QA 1 30 PRO QD . . 3.000 1.897 1.762 2.093 . 0 0 "[ . 1 . 2]" 1
211 1 29 GLY QA 1 31 ALA H . . 4.550 4.101 3.685 4.339 . 0 0 "[ . 1 . 2]" 1
212 1 29 GLY HA2 1 30 PRO HD2 . . 3.730 3.541 2.927 3.720 . 0 0 "[ . 1 . 2]" 1
213 1 29 GLY HA2 1 30 PRO HD3 . . 3.730 3.444 2.526 3.933 0.203 1 0 "[ . 1 . 2]" 1
214 1 29 GLY HA3 1 30 PRO HD2 . . 3.730 2.132 1.840 2.435 . 0 0 "[ . 1 . 2]" 1
215 1 29 GLY HA3 1 30 PRO HD3 . . 3.730 2.267 2.109 2.822 . 0 0 "[ . 1 . 2]" 1
216 1 30 PRO HA 1 31 ALA H . . 3.020 2.891 2.627 3.469 0.449 20 0 "[ . 1 . 2]" 1
217 1 30 PRO HA 1 32 TRP H . . 4.140 4.293 4.109 4.503 0.363 20 0 "[ . 1 . 2]" 1
218 1 30 PRO QB 1 31 ALA H . . 4.700 4.210 4.034 4.242 . 0 0 "[ . 1 . 2]" 1
219 1 30 PRO QD 1 31 ALA H . . 5.350 4.384 3.523 4.754 . 0 0 "[ . 1 . 2]" 1
220 1 30 PRO HD2 1 31 ALA H . . 5.500 4.756 3.659 5.252 . 0 0 "[ . 1 . 2]" 1
221 1 30 PRO HD3 1 31 ALA H . . 5.500 5.157 4.592 5.431 . 0 0 "[ . 1 . 2]" 1
222 1 31 ALA H 1 32 TRP H . . 3.640 1.899 1.624 3.392 . 0 0 "[ . 1 . 2]" 1
223 1 31 ALA HA 1 32 TRP H . . 3.360 3.304 2.443 3.542 0.182 4 0 "[ . 1 . 2]" 1
224 1 31 ALA MB 1 32 TRP HD1 . . 8.000 6.682 6.562 6.981 . 0 0 "[ . 1 . 2]" 1
225 1 32 TRP H 1 32 TRP HB2 . . 3.420 2.726 2.294 2.960 . 0 0 "[ . 1 . 2]" 1
226 1 32 TRP H 1 32 TRP HB3 . . 3.420 3.103 2.824 3.279 . 0 0 "[ . 1 . 2]" 1
227 1 32 TRP H 1 33 GLY H . . 3.980 4.088 4.014 4.210 0.230 20 0 "[ . 1 . 2]" 1
228 1 32 TRP HA 1 32 TRP HD1 . . 4.320 3.644 2.854 4.239 . 0 0 "[ . 1 . 2]" 1
229 1 32 TRP HA 1 32 TRP HE3 . . 4.010 3.472 2.626 4.370 0.360 20 0 "[ . 1 . 2]" 1
230 1 32 TRP HA 1 33 GLY H . . 3.050 3.047 2.968 3.118 0.068 7 0 "[ . 1 . 2]" 1
231 1 32 TRP QB 1 33 GLY H . . 3.890 1.922 1.827 2.260 . 0 0 "[ . 1 . 2]" 1
232 1 32 TRP HB2 1 32 TRP HE3 . . 3.950 2.515 2.333 2.754 . 0 0 "[ . 1 . 2]" 1
233 1 32 TRP HB2 1 33 GLY H . . 4.110 3.434 3.374 3.544 . 0 0 "[ . 1 . 2]" 1
234 1 32 TRP HB3 1 32 TRP HE3 . . 3.950 4.021 3.799 4.150 0.200 11 0 "[ . 1 . 2]" 1
235 1 32 TRP HB3 1 33 GLY H . . 4.110 1.932 1.834 2.287 . 0 0 "[ . 1 . 2]" 1
236 1 33 GLY H 1 34 GLY H . . 3.760 3.858 3.795 4.139 0.379 18 0 "[ . 1 . 2]" 1
237 1 33 GLY QA 1 34 GLY H . . 2.840 2.173 2.168 2.184 . 0 0 "[ . 1 . 2]" 1
238 1 33 GLY HA2 1 34 GLY H . . 3.140 2.628 2.199 3.309 0.169 2 0 "[ . 1 . 2]" 1
239 1 33 GLY HA3 1 34 GLY H . . 3.140 2.834 2.199 3.397 0.257 7 0 "[ . 1 . 2]" 1
240 1 35 ARG H 1 35 ARG HA . . 2.860 2.569 2.160 2.902 0.042 19 0 "[ . 1 . 2]" 1
241 1 35 ARG H 1 35 ARG HB2 . . 3.830 3.002 2.081 3.837 0.007 6 0 "[ . 1 . 2]" 1
242 1 35 ARG H 1 35 ARG QB . . 3.380 2.648 2.063 3.083 . 0 0 "[ . 1 . 2]" 1
243 1 35 ARG H 1 35 ARG HB3 . . 3.830 3.288 2.423 3.806 . 0 0 "[ . 1 . 2]" 1
244 1 35 ARG HA 1 35 ARG QD . . 4.270 3.358 2.094 3.970 . 0 0 "[ . 1 . 2]" 1
245 1 35 ARG HA 1 36 CYS H . . 2.680 2.452 2.230 2.745 0.065 3 0 "[ . 1 . 2]" 1
246 1 36 CYS H 1 36 CYS HB2 . . 3.300 2.680 2.051 3.234 . 0 0 "[ . 1 . 2]" 1
247 1 36 CYS H 1 36 CYS QB . . 3.100 2.395 2.030 2.872 . 0 0 "[ . 1 . 2]" 1
248 1 36 CYS H 1 36 CYS HB3 . . 3.300 3.014 2.257 3.360 0.060 6 0 "[ . 1 . 2]" 1
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