NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
530949 |
2yen   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yen
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 211
_Distance_constraint_stats_list.Viol_count 156
_Distance_constraint_stats_list.Viol_total 130.792
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0107
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0419
_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 PCA 0.007 0.007 13 0 "[ . 1 . 2]"
1 2 GLY 0.370 0.093 14 0 "[ . 1 . 2]"
1 3 CYS 2.756 0.180 16 0 "[ . 1 . 2]"
1 4 CYS 2.724 0.180 16 0 "[ . 1 . 2]"
1 5 ASN 0.400 0.061 6 0 "[ . 1 . 2]"
1 6 GLY 0.608 0.084 17 0 "[ . 1 . 2]"
1 7 PRO 0.250 0.084 17 0 "[ . 1 . 2]"
1 8 LYS 0.112 0.037 5 0 "[ . 1 . 2]"
1 9 GLY 1.164 0.139 12 0 "[ . 1 . 2]"
1 10 CYS 0.067 0.043 7 0 "[ . 1 . 2]"
1 11 SER 0.151 0.061 11 0 "[ . 1 . 2]"
1 12 SER 0.304 0.086 7 0 "[ . 1 . 2]"
1 13 LYS 0.537 0.086 7 0 "[ . 1 . 2]"
1 14 TRP 0.166 0.062 15 0 "[ . 1 . 2]"
1 15 CYS 0.395 0.075 11 0 "[ . 1 . 2]"
1 16 ARG 0.258 0.066 5 0 "[ . 1 . 2]"
1 17 ASP 1.019 0.083 10 0 "[ . 1 . 2]"
1 18 HIS 0.952 0.083 10 0 "[ . 1 . 2]"
1 19 ALA 0.178 0.060 6 0 "[ . 1 . 2]"
1 20 ARG 0.181 0.055 20 0 "[ . 1 . 2]"
1 21 CYS 0.163 0.055 20 0 "[ . 1 . 2]"
1 22 CYS 0.220 0.066 5 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 PCA HA 1 3 CYS H 3.650 . 5.500 4.549 3.712 5.507 0.007 13 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 3 CYS H 2.905 . 4.010 3.233 2.155 4.062 0.052 13 0 "[ . 1 . 2]" 1
3 1 2 GLY QA 1 3 CYS H 2.490 . 3.180 2.482 2.084 2.852 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY QA 1 3 CYS HB2 3.650 . 5.500 4.700 4.232 5.053 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLY QA 1 3 CYS HB3 3.650 . 5.500 5.435 5.183 5.593 0.093 14 0 "[ . 1 . 2]" 1
6 1 2 GLY QA 1 4 CYS H 3.130 . 4.460 3.579 3.039 4.378 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS H 1 3 CYS HB2 2.945 . 4.090 2.548 2.364 2.751 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS QB 2.575 . 3.350 2.499 2.332 2.655 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 3 CYS HB3 2.945 . 4.090 3.625 3.501 3.773 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 4 CYS H 2.860 . 3.920 2.394 1.964 3.367 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 4 CYS HA 3.650 . 5.500 4.962 4.552 5.436 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HA 1 4 CYS H 2.510 . 3.220 3.270 2.778 3.400 0.180 16 0 "[ . 1 . 2]" 1
13 1 3 CYS QB 1 4 CYS H 2.885 . 3.970 2.998 2.289 3.871 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS QB 1 15 CYS QB 2.720 . 3.640 1.847 1.725 2.062 0.075 11 0 "[ . 1 . 2]" 1
15 1 3 CYS QB 1 19 ALA MB 2.570 . 3.340 2.418 1.793 2.976 0.007 7 0 "[ . 1 . 2]" 1
16 1 3 CYS HB2 1 4 CYS H 3.190 . 4.580 3.121 2.322 4.310 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS HB2 1 19 ALA MB 2.835 . 3.870 2.508 1.806 3.216 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HB3 1 4 CYS H 3.190 . 4.580 3.995 3.487 4.408 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HB3 1 19 ALA MB 2.835 . 3.870 3.395 2.369 3.930 0.060 6 0 "[ . 1 . 2]" 1
20 1 4 CYS H 1 5 ASN H 2.705 . 3.610 2.621 2.038 3.637 0.027 6 0 "[ . 1 . 2]" 1
21 1 4 CYS H 1 5 ASN QB 3.570 . 5.340 4.148 3.491 4.607 . 0 0 "[ . 1 . 2]" 1
22 1 4 CYS H 1 9 GLY QA 3.195 . 4.590 4.528 4.217 4.729 0.139 12 0 "[ . 1 . 2]" 1
23 1 4 CYS HA 1 9 GLY H 3.650 . 5.500 5.276 4.580 5.599 0.099 13 0 "[ . 1 . 2]" 1
24 1 4 CYS QB 1 21 CYS QB 2.965 . 4.130 2.700 2.167 3.218 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASN H 1 5 ASN HB2 2.815 . 3.830 3.121 2.419 3.891 0.061 6 0 "[ . 1 . 2]" 1
26 1 5 ASN H 1 5 ASN QB 2.555 . 3.310 2.609 2.249 3.204 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASN H 1 5 ASN HB3 2.815 . 3.830 2.995 2.369 3.772 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASN H 1 6 GLY H 3.015 . 4.230 2.494 1.796 4.249 0.019 7 0 "[ . 1 . 2]" 1
29 1 5 ASN H 1 9 GLY QA 3.165 . 4.530 3.719 3.041 4.552 0.022 19 0 "[ . 1 . 2]" 1
30 1 5 ASN HA 1 6 GLY H 2.580 . 3.360 3.072 2.173 3.420 0.060 2 0 "[ . 1 . 2]" 1
31 1 5 ASN HB2 1 6 GLY H 3.650 . 5.500 4.035 2.780 4.568 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASN HB3 1 6 GLY H 3.650 . 5.500 3.989 2.791 4.532 . 0 0 "[ . 1 . 2]" 1
33 1 6 GLY H 1 7 PRO HA 3.470 . 5.140 4.969 4.599 5.224 0.084 17 0 "[ . 1 . 2]" 1
34 1 6 GLY H 1 7 PRO QD 3.295 . 4.790 4.260 3.930 4.371 . 0 0 "[ . 1 . 2]" 1
35 1 6 GLY H 1 9 GLY H 3.405 . 5.010 3.994 3.474 4.955 . 0 0 "[ . 1 . 2]" 1
36 1 6 GLY H 1 9 GLY HA2 3.650 . 5.500 5.086 4.015 5.561 0.061 11 0 "[ . 1 . 2]" 1
37 1 6 GLY H 1 9 GLY QA 3.315 . 4.830 3.721 3.296 4.463 . 0 0 "[ . 1 . 2]" 1
38 1 6 GLY H 1 9 GLY HA3 3.650 . 5.500 3.932 3.346 5.520 0.020 7 0 "[ . 1 . 2]" 1
39 1 6 GLY QA 1 7 PRO QD 2.195 . 2.590 1.971 1.846 2.083 . 0 0 "[ . 1 . 2]" 1
40 1 6 GLY QA 1 8 LYS H 3.000 . 4.200 3.311 3.041 3.610 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLY HA2 1 7 PRO HD2 2.660 . 3.520 2.874 2.443 3.469 . 0 0 "[ . 1 . 2]" 1
42 1 6 GLY HA2 1 7 PRO HD3 2.660 . 3.520 2.290 1.896 2.974 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLY HA2 1 9 GLY H 3.650 . 5.500 4.829 4.368 5.548 0.048 14 0 "[ . 1 . 2]" 1
44 1 6 GLY HA3 1 7 PRO HD2 2.660 . 3.520 2.766 1.989 3.423 . 0 0 "[ . 1 . 2]" 1
45 1 6 GLY HA3 1 7 PRO HD3 2.660 . 3.520 3.165 2.529 3.541 0.021 9 0 "[ . 1 . 2]" 1
46 1 6 GLY HA3 1 9 GLY H 3.650 . 5.500 3.869 3.295 4.506 . 0 0 "[ . 1 . 2]" 1
47 1 7 PRO HA 1 9 GLY H 3.560 . 5.320 4.023 3.675 5.150 . 0 0 "[ . 1 . 2]" 1
48 1 7 PRO QD 1 8 LYS H 2.930 . 4.060 2.799 2.503 3.165 . 0 0 "[ . 1 . 2]" 1
49 1 7 PRO QG 1 8 LYS H 2.875 . 3.950 3.402 2.273 3.975 0.025 13 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 8 LYS QB 2.590 . 3.380 2.444 2.291 2.648 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS H 1 8 LYS HG2 3.075 . 4.350 3.677 2.687 4.254 . 0 0 "[ . 1 . 2]" 1
52 1 8 LYS H 1 8 LYS QG 2.760 . 3.720 2.765 2.401 3.621 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS H 1 8 LYS HG3 3.075 . 4.350 3.089 2.439 4.196 . 0 0 "[ . 1 . 2]" 1
54 1 8 LYS H 1 9 GLY H 2.570 . 3.340 2.436 2.025 3.356 0.016 14 0 "[ . 1 . 2]" 1
55 1 8 LYS H 1 9 GLY HA2 3.650 . 5.500 4.626 4.227 4.923 . 0 0 "[ . 1 . 2]" 1
56 1 8 LYS H 1 9 GLY HA3 3.650 . 5.500 4.543 4.046 4.881 . 0 0 "[ . 1 . 2]" 1
57 1 8 LYS HA 1 8 LYS QG 2.755 . 3.710 2.535 2.362 3.080 . 0 0 "[ . 1 . 2]" 1
58 1 8 LYS HA 1 11 SER H 3.650 . 5.500 3.860 2.878 5.537 0.037 5 0 "[ . 1 . 2]" 1
59 1 8 LYS HA 1 11 SER QB 3.385 . 4.970 3.170 1.875 4.410 . 0 0 "[ . 1 . 2]" 1
60 1 8 LYS QB 1 9 GLY H 3.130 . 4.460 3.412 2.052 3.843 . 0 0 "[ . 1 . 2]" 1
61 1 8 LYS QB 1 11 SER H 3.570 . 5.340 4.342 3.457 4.950 . 0 0 "[ . 1 . 2]" 1
62 1 8 LYS QB 1 11 SER QB 3.050 . 4.300 3.219 1.786 4.290 0.014 7 0 "[ . 1 . 2]" 1
63 1 8 LYS HB2 1 9 GLY H 3.445 . 5.090 3.633 2.075 4.468 . 0 0 "[ . 1 . 2]" 1
64 1 8 LYS HB3 1 9 GLY H 3.445 . 5.090 4.213 3.245 4.436 . 0 0 "[ . 1 . 2]" 1
65 1 9 GLY H 1 10 CYS H 2.940 . 4.080 2.703 2.130 4.123 0.043 7 0 "[ . 1 . 2]" 1
66 1 9 GLY H 1 11 SER QB 3.650 . 5.500 4.824 3.936 5.561 0.061 11 0 "[ . 1 . 2]" 1
67 1 10 CYS H 1 11 SER H 2.730 . 3.660 2.786 2.403 3.685 0.025 7 0 "[ . 1 . 2]" 1
68 1 10 CYS HA 1 15 CYS HB2 3.080 . 4.360 2.614 1.806 3.261 . 0 0 "[ . 1 . 2]" 1
69 1 10 CYS HA 1 15 CYS HB3 3.080 . 4.360 2.808 1.909 3.641 . 0 0 "[ . 1 . 2]" 1
70 1 11 SER H 1 11 SER QB 2.590 . 3.380 2.456 2.231 2.818 . 0 0 "[ . 1 . 2]" 1
71 1 11 SER H 1 12 SER H 2.785 . 3.770 2.480 2.090 3.565 . 0 0 "[ . 1 . 2]" 1
72 1 11 SER H 1 12 SER HA 3.650 . 5.500 5.061 4.770 5.504 0.004 19 0 "[ . 1 . 2]" 1
73 1 11 SER QB 1 12 SER H 3.555 . 5.310 3.112 2.356 4.003 . 0 0 "[ . 1 . 2]" 1
74 1 11 SER QB 1 12 SER HA 3.570 . 5.340 4.247 3.938 5.003 . 0 0 "[ . 1 . 2]" 1
75 1 12 SER H 1 12 SER QB 2.755 . 3.710 2.507 2.241 2.880 . 0 0 "[ . 1 . 2]" 1
76 1 12 SER H 1 13 LYS H 3.650 . 5.500 4.468 3.989 4.587 . 0 0 "[ . 1 . 2]" 1
77 1 12 SER HA 1 13 LYS H 2.385 . 2.970 2.199 2.099 2.367 . 0 0 "[ . 1 . 2]" 1
78 1 12 SER HA 1 13 LYS QB 3.270 . 4.740 4.136 4.010 4.456 . 0 0 "[ . 1 . 2]" 1
79 1 12 SER HA 1 14 TRP H 3.335 . 4.870 4.110 3.782 4.542 . 0 0 "[ . 1 . 2]" 1
80 1 12 SER QB 1 13 LYS H 2.660 . 3.520 3.137 2.536 3.606 0.086 7 0 "[ . 1 . 2]" 1
81 1 12 SER QB 1 14 TRP H 2.825 . 3.850 3.171 2.514 3.857 0.007 7 0 "[ . 1 . 2]" 1
82 1 12 SER QB 1 15 CYS H 3.095 . 4.390 2.746 2.224 3.193 . 0 0 "[ . 1 . 2]" 1
83 1 12 SER HB2 1 13 LYS H 3.055 . 4.310 3.805 2.574 4.196 . 0 0 "[ . 1 . 2]" 1
84 1 12 SER HB2 1 15 CYS H 3.480 . 5.160 3.156 2.265 4.477 . 0 0 "[ . 1 . 2]" 1
85 1 12 SER HB3 1 13 LYS H 3.055 . 4.310 3.529 2.897 4.045 . 0 0 "[ . 1 . 2]" 1
86 1 12 SER HB3 1 15 CYS H 3.480 . 5.160 3.449 2.406 4.329 . 0 0 "[ . 1 . 2]" 1
87 1 13 LYS H 1 13 LYS QB 2.390 . 2.980 2.276 2.181 2.628 . 0 0 "[ . 1 . 2]" 1
88 1 13 LYS H 1 13 LYS QG 3.045 . 4.290 3.850 2.149 4.100 . 0 0 "[ . 1 . 2]" 1
89 1 13 LYS H 1 14 TRP H 2.800 . 3.800 2.707 2.323 2.993 . 0 0 "[ . 1 . 2]" 1
90 1 13 LYS H 1 14 TRP QB 3.570 . 5.340 4.430 4.007 4.710 . 0 0 "[ . 1 . 2]" 1
91 1 13 LYS H 1 15 CYS H 3.650 . 5.500 4.343 4.077 4.663 . 0 0 "[ . 1 . 2]" 1
92 1 13 LYS H 1 16 ARG H 3.650 . 5.500 4.708 4.527 4.884 . 0 0 "[ . 1 . 2]" 1
93 1 13 LYS HA 1 13 LYS QD 3.380 . 4.960 2.992 1.953 4.549 . 0 0 "[ . 1 . 2]" 1
94 1 13 LYS HA 1 13 LYS QG 2.640 . 3.480 2.877 2.386 3.370 . 0 0 "[ . 1 . 2]" 1
95 1 13 LYS HA 1 16 ARG H 3.040 . 4.280 3.270 2.999 3.734 . 0 0 "[ . 1 . 2]" 1
96 1 13 LYS HA 1 16 ARG HB2 2.710 . 3.620 3.235 2.669 3.643 0.023 6 0 "[ . 1 . 2]" 1
97 1 13 LYS HA 1 16 ARG HB3 2.710 . 3.620 2.540 1.960 3.282 . 0 0 "[ . 1 . 2]" 1
98 1 13 LYS HA 1 16 ARG QG 3.445 . 5.090 4.264 3.532 5.043 . 0 0 "[ . 1 . 2]" 1
99 1 13 LYS HA 1 17 ASP H 3.435 . 5.070 4.150 3.645 4.888 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS QB 1 13 LYS QG 2.305 . 2.810 2.025 1.978 2.089 . 0 0 "[ . 1 . 2]" 1
101 1 13 LYS QB 1 14 TRP H 2.725 . 3.650 2.739 2.335 3.626 . 0 0 "[ . 1 . 2]" 1
102 1 13 LYS QB 1 14 TRP HA 3.650 . 5.500 4.222 4.058 4.524 . 0 0 "[ . 1 . 2]" 1
103 1 13 LYS QB 1 15 CYS H 3.650 . 5.500 4.927 4.624 5.455 . 0 0 "[ . 1 . 2]" 1
104 1 13 LYS QD 1 14 TRP H 3.570 . 5.340 4.477 3.032 5.247 . 0 0 "[ . 1 . 2]" 1
105 1 13 LYS QE 1 17 ASP H 3.650 . 5.500 5.184 4.189 5.550 0.050 2 0 "[ . 1 . 2]" 1
106 1 13 LYS QG 1 14 TRP H 3.175 . 4.550 3.651 2.474 4.473 . 0 0 "[ . 1 . 2]" 1
107 1 13 LYS QG 1 17 ASP H 3.650 . 5.500 4.556 3.473 5.305 . 0 0 "[ . 1 . 2]" 1
108 1 14 TRP H 1 14 TRP HB2 2.595 . 3.390 2.467 2.362 2.583 . 0 0 "[ . 1 . 2]" 1
109 1 14 TRP H 1 14 TRP QB 2.375 . 2.950 2.247 2.181 2.298 . 0 0 "[ . 1 . 2]" 1
110 1 14 TRP H 1 14 TRP HB3 2.595 . 3.390 2.593 2.502 2.697 . 0 0 "[ . 1 . 2]" 1
111 1 14 TRP H 1 15 CYS H 2.865 . 3.930 2.766 2.605 2.920 . 0 0 "[ . 1 . 2]" 1
112 1 14 TRP H 1 16 ARG H 3.650 . 5.500 4.040 3.806 4.224 . 0 0 "[ . 1 . 2]" 1
113 1 14 TRP H 1 17 ASP H 3.650 . 5.500 4.835 4.562 5.269 . 0 0 "[ . 1 . 2]" 1
114 1 14 TRP HA 1 16 ARG H 3.650 . 5.500 4.412 3.927 4.688 . 0 0 "[ . 1 . 2]" 1
115 1 14 TRP HA 1 17 ASP QB 2.855 . 3.910 3.185 2.687 3.921 0.011 6 0 "[ . 1 . 2]" 1
116 1 14 TRP HA 1 18 HIS HD2 3.005 . 4.210 2.771 2.002 4.217 0.007 19 0 "[ . 1 . 2]" 1
117 1 14 TRP QB 1 15 CYS H 2.655 . 3.510 2.415 2.234 2.690 . 0 0 "[ . 1 . 2]" 1
118 1 14 TRP QB 1 16 ARG H 3.570 . 5.340 4.600 4.421 4.702 . 0 0 "[ . 1 . 2]" 1
119 1 14 TRP HB2 1 15 CYS H 3.005 . 4.210 3.760 3.649 3.944 . 0 0 "[ . 1 . 2]" 1
120 1 14 TRP HB3 1 15 CYS H 3.005 . 4.210 2.445 2.254 2.738 . 0 0 "[ . 1 . 2]" 1
121 1 14 TRP HD1 1 18 HIS HD2 3.625 . 5.450 3.363 2.787 4.017 . 0 0 "[ . 1 . 2]" 1
122 1 14 TRP HD1 1 18 HIS HE1 3.650 . 5.500 5.292 4.732 5.562 0.062 15 0 "[ . 1 . 2]" 1
123 1 14 TRP HE3 1 15 CYS HA 2.975 . 4.150 2.870 2.421 3.295 . 0 0 "[ . 1 . 2]" 1
124 1 15 CYS H 1 15 CYS HB2 2.885 . 3.970 2.436 2.293 2.548 . 0 0 "[ . 1 . 2]" 1
125 1 15 CYS H 1 15 CYS QB 2.540 . 3.280 2.397 2.267 2.492 . 0 0 "[ . 1 . 2]" 1
126 1 15 CYS H 1 15 CYS HB3 2.885 . 3.970 3.579 3.519 3.628 . 0 0 "[ . 1 . 2]" 1
127 1 15 CYS H 1 16 ARG H 2.735 . 3.670 2.619 2.461 2.848 . 0 0 "[ . 1 . 2]" 1
128 1 15 CYS H 1 16 ARG HA 3.650 . 5.500 5.204 5.020 5.429 . 0 0 "[ . 1 . 2]" 1
129 1 15 CYS H 1 16 ARG HB2 3.650 . 5.500 4.946 4.675 5.329 . 0 0 "[ . 1 . 2]" 1
130 1 15 CYS H 1 16 ARG HB3 3.650 . 5.500 4.872 4.551 5.272 . 0 0 "[ . 1 . 2]" 1
131 1 15 CYS H 1 17 ASP H 3.375 . 4.950 4.125 3.933 4.380 . 0 0 "[ . 1 . 2]" 1
132 1 15 CYS H 1 18 HIS H 3.650 . 5.500 4.671 4.544 4.866 . 0 0 "[ . 1 . 2]" 1
133 1 15 CYS HA 1 17 ASP H 3.650 . 5.500 4.143 3.865 4.491 . 0 0 "[ . 1 . 2]" 1
134 1 15 CYS HA 1 18 HIS H 3.345 . 4.890 3.342 2.912 3.775 . 0 0 "[ . 1 . 2]" 1
135 1 15 CYS HA 1 18 HIS QB 3.570 . 5.340 3.319 2.770 3.759 . 0 0 "[ . 1 . 2]" 1
136 1 15 CYS HA 1 19 ALA H 2.940 . 4.080 3.067 2.395 3.621 . 0 0 "[ . 1 . 2]" 1
137 1 15 CYS HA 1 19 ALA MB 2.710 . 3.620 2.963 2.560 3.488 . 0 0 "[ . 1 . 2]" 1
138 1 15 CYS QB 1 16 ARG H 2.720 . 3.640 2.734 2.451 3.259 . 0 0 "[ . 1 . 2]" 1
139 1 15 CYS QB 1 17 ASP H 3.570 . 5.340 4.667 4.446 4.934 . 0 0 "[ . 1 . 2]" 1
140 1 15 CYS QB 1 19 ALA H 3.570 . 5.340 4.199 3.566 4.839 . 0 0 "[ . 1 . 2]" 1
141 1 15 CYS QB 1 19 ALA MB 3.130 . 4.460 2.895 2.326 3.369 . 0 0 "[ . 1 . 2]" 1
142 1 15 CYS HB2 1 16 ARG H 3.100 . 4.400 2.814 2.496 3.415 . 0 0 "[ . 1 . 2]" 1
143 1 15 CYS HB3 1 16 ARG H 3.100 . 4.400 3.736 3.508 4.125 . 0 0 "[ . 1 . 2]" 1
144 1 16 ARG H 1 16 ARG HB2 2.710 . 3.620 2.524 2.300 2.712 . 0 0 "[ . 1 . 2]" 1
145 1 16 ARG H 1 16 ARG QB 2.450 . 3.100 2.234 2.172 2.294 . 0 0 "[ . 1 . 2]" 1
146 1 16 ARG H 1 16 ARG HB3 2.710 . 3.620 2.516 2.358 2.746 . 0 0 "[ . 1 . 2]" 1
147 1 16 ARG H 1 16 ARG HD2 3.650 . 5.500 4.875 4.492 5.224 . 0 0 "[ . 1 . 2]" 1
148 1 16 ARG H 1 16 ARG HD3 3.650 . 5.500 4.886 4.660 5.183 . 0 0 "[ . 1 . 2]" 1
149 1 16 ARG H 1 16 ARG QG 3.075 . 4.350 3.972 3.935 4.044 . 0 0 "[ . 1 . 2]" 1
150 1 16 ARG H 1 17 ASP H 2.675 . 3.550 2.600 2.345 2.745 . 0 0 "[ . 1 . 2]" 1
151 1 16 ARG H 1 18 HIS H 3.650 . 5.500 4.117 3.683 4.330 . 0 0 "[ . 1 . 2]" 1
152 1 16 ARG H 1 19 ALA H 3.420 . 5.040 4.714 4.338 4.934 . 0 0 "[ . 1 . 2]" 1
153 1 16 ARG H 1 19 ALA MB 3.650 . 5.500 4.773 4.577 4.936 . 0 0 "[ . 1 . 2]" 1
154 1 16 ARG HA 1 16 ARG QD 2.975 . 4.150 3.604 1.911 4.033 . 0 0 "[ . 1 . 2]" 1
155 1 16 ARG HA 1 16 ARG HG2 2.830 . 3.860 3.201 2.524 3.849 . 0 0 "[ . 1 . 2]" 1
156 1 16 ARG HA 1 16 ARG QG 2.545 . 3.290 2.553 2.304 3.113 . 0 0 "[ . 1 . 2]" 1
157 1 16 ARG HA 1 16 ARG HG3 2.830 . 3.860 2.779 2.398 3.773 . 0 0 "[ . 1 . 2]" 1
158 1 16 ARG HA 1 19 ALA MB 3.615 . 5.430 4.014 3.651 4.243 . 0 0 "[ . 1 . 2]" 1
159 1 16 ARG HA 1 22 CYS H 3.650 . 5.500 4.975 4.456 5.566 0.066 5 0 "[ . 1 . 2]" 1
160 1 16 ARG HA 1 22 CYS HB2 2.730 . 3.660 2.574 1.987 3.153 . 0 0 "[ . 1 . 2]" 1
161 1 16 ARG HA 1 22 CYS HB3 2.600 . 3.400 2.599 1.978 3.411 0.011 5 0 "[ . 1 . 2]" 1
162 1 16 ARG QB 1 17 ASP H 2.600 . 3.400 2.753 2.544 3.039 . 0 0 "[ . 1 . 2]" 1
163 1 16 ARG HB2 1 17 ASP H 3.010 . 4.220 3.968 3.691 4.133 . 0 0 "[ . 1 . 2]" 1
164 1 16 ARG HB3 1 17 ASP H 3.010 . 4.220 2.810 2.587 3.139 . 0 0 "[ . 1 . 2]" 1
165 1 16 ARG QG 1 17 ASP H 3.570 . 5.340 3.845 3.458 4.487 . 0 0 "[ . 1 . 2]" 1
166 1 16 ARG QG 1 22 CYS HB3 3.095 . 4.390 3.470 2.290 4.449 0.059 1 0 "[ . 1 . 2]" 1
167 1 17 ASP H 1 17 ASP HB2 2.875 . 3.950 2.561 2.351 2.872 . 0 0 "[ . 1 . 2]" 1
168 1 17 ASP H 1 17 ASP QB 2.520 . 3.240 2.367 2.219 2.518 . 0 0 "[ . 1 . 2]" 1
169 1 17 ASP H 1 17 ASP HB3 2.875 . 3.950 3.052 2.453 3.693 . 0 0 "[ . 1 . 2]" 1
170 1 17 ASP H 1 18 HIS H 2.760 . 3.720 2.425 2.178 2.658 . 0 0 "[ . 1 . 2]" 1
171 1 17 ASP H 1 19 ALA H 3.340 . 4.880 3.983 3.660 4.360 . 0 0 "[ . 1 . 2]" 1
172 1 17 ASP QB 1 18 HIS HD2 3.020 . 4.240 3.058 1.856 4.245 0.005 18 0 "[ . 1 . 2]" 1
173 1 17 ASP QB 1 19 ALA H 3.570 . 5.340 4.684 4.487 5.026 . 0 0 "[ . 1 . 2]" 1
174 1 17 ASP HB2 1 18 HIS H 3.045 . 4.290 3.368 2.418 3.942 . 0 0 "[ . 1 . 2]" 1
175 1 17 ASP HB2 1 18 HIS HE1 3.650 . 5.500 5.485 4.999 5.583 0.083 10 0 "[ . 1 . 2]" 1
176 1 17 ASP HB3 1 18 HIS H 3.045 . 4.290 3.053 2.345 4.129 . 0 0 "[ . 1 . 2]" 1
177 1 17 ASP HB3 1 18 HIS HE1 3.650 . 5.500 4.763 4.170 5.561 0.061 5 0 "[ . 1 . 2]" 1
178 1 18 HIS H 1 18 HIS QB 2.655 . 3.510 2.536 2.460 2.645 . 0 0 "[ . 1 . 2]" 1
179 1 18 HIS H 1 19 ALA H 2.530 . 3.260 2.382 2.070 2.556 . 0 0 "[ . 1 . 2]" 1
180 1 18 HIS H 1 19 ALA MB 3.245 . 4.690 4.147 3.840 4.290 . 0 0 "[ . 1 . 2]" 1
181 1 18 HIS QB 1 19 ALA H 2.995 . 4.190 3.096 2.723 3.527 . 0 0 "[ . 1 . 2]" 1
182 1 19 ALA H 1 19 ALA MB 2.505 . 3.210 2.324 2.251 2.450 . 0 0 "[ . 1 . 2]" 1
183 1 19 ALA H 1 20 ARG H 3.525 . 5.250 4.396 4.148 4.574 . 0 0 "[ . 1 . 2]" 1
184 1 19 ALA H 1 22 CYS HB2 3.650 . 5.500 3.975 3.460 4.717 . 0 0 "[ . 1 . 2]" 1
185 1 19 ALA HA 1 20 ARG H 2.375 . 2.950 2.118 1.990 2.331 . 0 0 "[ . 1 . 2]" 1
186 1 19 ALA HA 1 20 ARG HA 3.405 . 5.010 4.290 4.199 4.361 . 0 0 "[ . 1 . 2]" 1
187 1 19 ALA HA 1 20 ARG QB 3.310 . 4.820 4.387 4.203 4.545 . 0 0 "[ . 1 . 2]" 1
188 1 19 ALA HA 1 21 CYS H 3.300 . 4.800 3.691 3.339 4.121 . 0 0 "[ . 1 . 2]" 1
189 1 19 ALA HA 1 22 CYS H 3.650 . 5.500 4.649 4.378 5.000 . 0 0 "[ . 1 . 2]" 1
190 1 19 ALA MB 1 20 ARG H 2.780 . 3.760 3.002 2.404 3.368 . 0 0 "[ . 1 . 2]" 1
191 1 19 ALA MB 1 21 CYS H 2.885 . 3.970 2.789 2.546 3.000 . 0 0 "[ . 1 . 2]" 1
192 1 19 ALA MB 1 22 CYS H 2.970 . 4.140 3.062 2.457 3.460 . 0 0 "[ . 1 . 2]" 1
193 1 19 ALA MB 1 22 CYS HB3 3.525 . 5.250 4.145 3.592 4.618 . 0 0 "[ . 1 . 2]" 1
194 1 20 ARG H 1 20 ARG QB 2.455 . 3.110 2.481 2.363 2.638 . 0 0 "[ . 1 . 2]" 1
195 1 20 ARG H 1 20 ARG HG2 3.000 . 4.200 3.044 1.880 3.674 . 0 0 "[ . 1 . 2]" 1
196 1 20 ARG H 1 20 ARG HG3 3.000 . 4.200 2.734 2.065 3.859 . 0 0 "[ . 1 . 2]" 1
197 1 20 ARG H 1 21 CYS H 2.765 . 3.730 2.445 2.177 2.648 . 0 0 "[ . 1 . 2]" 1
198 1 20 ARG H 1 22 CYS H 3.650 . 5.500 4.043 3.744 4.255 . 0 0 "[ . 1 . 2]" 1
199 1 20 ARG HA 1 20 ARG QB 2.405 . 3.010 2.332 2.164 2.382 . 0 0 "[ . 1 . 2]" 1
200 1 20 ARG HA 1 20 ARG QD 3.060 . 4.320 3.594 1.782 4.288 0.018 9 0 "[ . 1 . 2]" 1
201 1 20 ARG HA 1 20 ARG HG2 2.880 . 3.960 2.829 2.383 3.797 . 0 0 "[ . 1 . 2]" 1
202 1 20 ARG HA 1 20 ARG HG3 2.880 . 3.960 3.311 2.861 3.788 . 0 0 "[ . 1 . 2]" 1
203 1 20 ARG HA 1 22 CYS H 3.320 . 4.840 3.493 3.145 3.921 . 0 0 "[ . 1 . 2]" 1
204 1 20 ARG QB 1 21 CYS H 2.755 . 3.710 3.142 2.545 3.658 . 0 0 "[ . 1 . 2]" 1
205 1 20 ARG QG 1 21 CYS H 3.035 . 4.270 4.002 2.482 4.325 0.055 20 0 "[ . 1 . 2]" 1
206 1 21 CYS H 1 21 CYS HB2 2.870 . 3.940 3.539 3.400 3.610 . 0 0 "[ . 1 . 2]" 1
207 1 21 CYS H 1 21 CYS QB 2.555 . 3.310 2.738 2.541 2.958 . 0 0 "[ . 1 . 2]" 1
208 1 21 CYS H 1 21 CYS HB3 2.870 . 3.940 2.858 2.601 3.153 . 0 0 "[ . 1 . 2]" 1
209 1 21 CYS H 1 22 CYS H 2.850 . 3.900 2.456 2.229 2.710 . 0 0 "[ . 1 . 2]" 1
210 1 22 CYS H 1 22 CYS HB2 2.600 . 3.400 2.533 2.377 2.842 . 0 0 "[ . 1 . 2]" 1
211 1 22 CYS H 1 22 CYS HB3 2.880 . 3.960 3.687 3.595 3.884 . 0 0 "[ . 1 . 2]" 1
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