NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379282 |
1hu6   |
5034 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hu6
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 144
_Distance_constraint_stats_list.Viol_count 1338
_Distance_constraint_stats_list.Viol_total 10426.749
_Distance_constraint_stats_list.Viol_max 1.491
_Distance_constraint_stats_list.Viol_rms 0.2735
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1810
_Distance_constraint_stats_list.Viol_average_violations_only 0.3896
_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 3 LEU 22.258 0.641 12 20 [***********+*****-**]
1 4 ARG 55.839 1.012 7 20 [******+***********-*]
1 5 ARG 54.828 1.012 7 20 [******+******-******]
1 6 ILE 88.608 0.762 7 20 [******+**********-**]
1 7 ILE 68.777 1.084 4 20 [***+*******-********]
1 8 ARG 83.711 1.084 4 20 [***+**************-*]
1 9 LYS 59.887 0.880 11 20 [**********+*****-***]
1 10 GLY 15.836 0.529 13 19 "[************+ **-***]"
1 11 ILE 20.923 0.397 7 0 "[ . 1 . 2]"
1 12 HIS 32.202 0.755 14 20 [*************+*-****]
1 13 ILE 89.618 1.491 20 20 [*******-***********+]
1 14 ILE 68.021 1.491 20 20 [**************-****+]
1 15 LYS 65.592 1.114 17 20 [****************+**-]
1 16 LYS 73.018 1.114 17 20 [****************+-**]
1 17 TYR 10.425 0.461 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 3 LEU H 1 3 LEU HA . . 2.860 2.484 2.220 2.896 0.036 19 0 "[ . 1 . 2]" 1
2 1 3 LEU H 1 4 ARG H . . 3.950 2.605 1.827 2.798 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU HA 1 3 LEU MD1 . . 3.430 2.151 1.874 2.720 . 0 0 "[ . 1 . 2]" 1
4 1 3 LEU HA 1 3 LEU MD2 . . 3.430 2.569 2.024 2.997 . 0 0 "[ . 1 . 2]" 1
5 1 3 LEU HA 1 4 ARG H . . 2.770 3.099 3.073 3.129 0.359 5 0 "[ . 1 . 2]" 1
6 1 3 LEU HA 1 6 ILE H . . 2.830 2.983 2.967 3.002 0.172 7 0 "[ . 1 . 2]" 1
7 1 3 LEU HA 1 6 ILE HB . . 2.400 3.024 2.979 3.041 0.641 12 20 [***********+*****-**] 1
8 1 4 ARG H 1 4 ARG HA . . 2.400 2.681 2.676 2.701 0.301 19 0 "[ . 1 . 2]" 1
9 1 4 ARG H 1 4 ARG QB . . 3.400 2.605 2.595 2.609 . 0 0 "[ . 1 . 2]" 1
10 1 4 ARG H 1 4 ARG QG . . 2.430 1.818 1.812 1.829 . 0 0 "[ . 1 . 2]" 1
11 1 4 ARG H 1 5 ARG H . . 2.460 2.927 2.890 2.936 0.476 4 0 "[ . 1 . 2]" 1
12 1 4 ARG HA 1 4 ARG QG . . 2.490 2.438 2.429 2.448 . 0 0 "[ . 1 . 2]" 1
13 1 4 ARG HA 1 5 ARG H . . 2.620 3.629 3.627 3.632 1.012 7 20 [******+*******-*****] 1
14 1 4 ARG HA 1 6 ILE H . . 4.040 4.168 4.147 4.192 0.152 2 0 "[ . 1 . 2]" 1
15 1 4 ARG HA 1 7 ILE MD . . 3.830 3.461 3.424 3.511 . 0 0 "[ . 1 . 2]" 1
16 1 4 ARG HA 1 7 ILE MG . . 4.390 3.824 3.772 3.850 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG HA 1 8 ARG H . . 2.900 3.477 3.463 3.490 0.590 1 20 [+*****************-*] 1
18 1 5 ARG H 1 5 ARG HA . . 2.430 2.768 2.755 2.771 0.341 10 0 "[ . 1 . 2]" 1
19 1 5 ARG H 1 5 ARG QB . . 3.280 2.487 2.338 2.678 . 0 0 "[ . 1 . 2]" 1
20 1 5 ARG H 1 5 ARG QD . . 5.880 4.107 3.810 4.306 . 0 0 "[ . 1 . 2]" 1
21 1 5 ARG H 1 5 ARG HG2 . . 2.770 2.507 2.061 2.765 . 0 0 "[ . 1 . 2]" 1
22 1 5 ARG H 1 5 ARG HG3 . . 2.830 2.486 1.948 2.818 . 0 0 "[ . 1 . 2]" 1
23 1 5 ARG H 1 6 ILE H . . 2.520 2.609 2.599 2.647 0.127 7 0 "[ . 1 . 2]" 1
24 1 5 ARG H 1 6 ILE HB . . 4.790 4.873 4.865 4.900 0.110 18 0 "[ . 1 . 2]" 1
25 1 5 ARG HA 1 5 ARG QD . . 4.700 3.587 3.131 4.258 . 0 0 "[ . 1 . 2]" 1
26 1 5 ARG HA 1 6 ILE H . . 2.800 3.556 3.551 3.562 0.762 7 20 [******+******-******] 1
27 1 5 ARG QB 1 6 ILE H . . 3.800 2.997 2.820 3.504 . 0 0 "[ . 1 . 2]" 1
28 1 6 ILE H 1 6 ILE HA . . 2.400 2.884 2.880 2.886 0.486 6 0 "[ . 1 . 2]" 1
29 1 6 ILE H 1 6 ILE HB . . 2.400 2.441 2.427 2.450 0.050 14 0 "[ . 1 . 2]" 1
30 1 6 ILE H 1 6 ILE MD . . 4.170 3.932 3.924 3.959 . 0 0 "[ . 1 . 2]" 1
31 1 6 ILE H 1 6 ILE HG12 . . 2.400 2.421 2.407 2.472 0.072 18 0 "[ . 1 . 2]" 1
32 1 6 ILE H 1 6 ILE HG13 . . 2.680 3.004 2.964 3.015 0.335 13 0 "[ . 1 . 2]" 1
33 1 6 ILE H 1 6 ILE MG . . 3.950 3.738 3.734 3.742 . 0 0 "[ . 1 . 2]" 1
34 1 6 ILE H 1 7 ILE H . . 2.400 2.364 2.349 2.382 . 0 0 "[ . 1 . 2]" 1
35 1 6 ILE H 1 8 ARG H . . 3.920 4.095 4.078 4.102 0.182 14 0 "[ . 1 . 2]" 1
36 1 6 ILE HA 1 6 ILE HB . . 2.400 3.020 3.020 3.022 0.622 13 20 [-***********+*******] 1
37 1 6 ILE HA 1 10 GLY H . . 3.950 4.231 4.205 4.248 0.298 1 0 "[ . 1 . 2]" 1
38 1 6 ILE HB 1 6 ILE MD . . 3.430 3.040 3.012 3.054 . 0 0 "[ . 1 . 2]" 1
39 1 6 ILE HB 1 6 ILE HG12 . . 2.400 2.773 2.768 2.792 0.392 18 0 "[ . 1 . 2]" 1
40 1 6 ILE HB 1 6 ILE HG13 . . 2.550 2.227 2.223 2.228 . 0 0 "[ . 1 . 2]" 1
41 1 6 ILE HB 1 7 ILE H . . 2.400 2.679 2.672 2.690 0.290 5 0 "[ . 1 . 2]" 1
42 1 7 ILE H 1 7 ILE HA . . 2.400 2.780 2.778 2.781 0.381 5 0 "[ . 1 . 2]" 1
43 1 7 ILE H 1 7 ILE HB . . 2.400 2.452 2.437 2.461 0.061 14 0 "[ . 1 . 2]" 1
44 1 7 ILE H 1 7 ILE MD . . 3.860 3.790 3.781 3.816 . 0 0 "[ . 1 . 2]" 1
45 1 7 ILE H 1 7 ILE HG12 . . 2.400 2.753 2.728 2.775 0.375 17 0 "[ . 1 . 2]" 1
46 1 7 ILE H 1 7 ILE HG13 . . 2.400 2.217 2.201 2.268 . 0 0 "[ . 1 . 2]" 1
47 1 7 ILE H 1 7 ILE MG . . 3.430 3.707 3.705 3.708 0.278 3 0 "[ . 1 . 2]" 1
48 1 7 ILE H 1 8 ARG H . . 2.430 2.825 2.819 2.830 0.400 10 0 "[ . 1 . 2]" 1
49 1 7 ILE HA 1 7 ILE HB . . 2.400 3.020 3.020 3.021 0.621 14 20 [***********-*+******] 1
50 1 7 ILE HA 1 7 ILE MD . . 3.640 3.508 3.461 3.527 . 0 0 "[ . 1 . 2]" 1
51 1 7 ILE HA 1 8 ARG H . . 2.550 3.633 3.633 3.634 1.084 4 20 [***+**-*************] 1
52 1 7 ILE HA 1 10 GLY H . . 4.290 4.159 4.093 4.201 . 0 0 "[ . 1 . 2]" 1
53 1 7 ILE HB 1 7 ILE MD . . 3.430 2.640 2.614 2.681 . 0 0 "[ . 1 . 2]" 1
54 1 7 ILE HB 1 7 ILE HG13 . . 2.400 2.286 2.274 2.292 . 0 0 "[ . 1 . 2]" 1
55 1 7 ILE MD 1 8 ARG H . . 5.630 4.697 4.682 4.728 . 0 0 "[ . 1 . 2]" 1
56 1 7 ILE HG13 1 8 ARG H . . 4.420 4.202 4.181 4.237 . 0 0 "[ . 1 . 2]" 1
57 1 7 ILE MG 1 8 ARG H . . 4.360 3.299 3.255 3.332 . 0 0 "[ . 1 . 2]" 1
58 1 7 ILE MG 1 8 ARG HA . . 4.080 3.398 3.361 3.452 . 0 0 "[ . 1 . 2]" 1
59 1 8 ARG H 1 8 ARG HA . . 2.400 2.798 2.792 2.804 0.404 2 0 "[ . 1 . 2]" 1
60 1 8 ARG H 1 8 ARG QB . . 3.280 2.292 2.275 2.306 . 0 0 "[ . 1 . 2]" 1
61 1 8 ARG H 1 8 ARG HG2 . . 2.650 2.831 2.739 2.872 0.222 13 0 "[ . 1 . 2]" 1
62 1 8 ARG H 1 8 ARG HG3 . . 2.710 2.956 2.930 3.050 0.340 17 0 "[ . 1 . 2]" 1
63 1 8 ARG H 1 9 LYS H . . 2.680 2.522 2.508 2.546 . 0 0 "[ . 1 . 2]" 1
64 1 8 ARG HA 1 8 ARG QD . . 4.950 4.083 3.959 4.561 . 0 0 "[ . 1 . 2]" 1
65 1 8 ARG HA 1 9 LYS H . . 2.620 3.491 3.483 3.500 0.880 11 20 [-*********+*********] 1
66 1 8 ARG HA 1 11 ILE H . . 3.080 3.234 3.222 3.285 0.205 14 0 "[ . 1 . 2]" 1
67 1 8 ARG HA 1 11 ILE MD . . 3.950 2.635 2.605 2.674 . 0 0 "[ . 1 . 2]" 1
68 1 8 ARG HA 1 11 ILE MG . . 4.610 4.101 4.090 4.115 . 0 0 "[ . 1 . 2]" 1
69 1 8 ARG HA 1 12 HIS H . . 3.520 3.587 3.562 3.610 0.090 14 0 "[ . 1 . 2]" 1
70 1 8 ARG QB 1 9 LYS H . . 3.650 3.687 3.676 3.701 0.051 14 0 "[ . 1 . 2]" 1
71 1 8 ARG HG2 1 12 HIS HD2 . . 4.040 3.822 3.784 3.830 . 0 0 "[ . 1 . 2]" 1
72 1 8 ARG HG3 1 12 HIS HD2 . . 3.360 2.318 2.187 2.363 . 0 0 "[ . 1 . 2]" 1
73 1 9 LYS H 1 9 LYS HA . . 2.490 2.752 2.749 2.766 0.276 14 0 "[ . 1 . 2]" 1
74 1 9 LYS H 1 9 LYS QB . . 3.340 2.009 2.006 2.014 . 0 0 "[ . 1 . 2]" 1
75 1 9 LYS H 1 9 LYS HG2 . . 3.050 3.339 3.319 3.362 0.312 1 0 "[ . 1 . 2]" 1
76 1 9 LYS H 1 9 LYS HG3 . . 3.980 3.813 3.785 3.826 . 0 0 "[ . 1 . 2]" 1
77 1 9 LYS H 1 10 GLY H . . 2.490 3.001 2.970 3.019 0.529 13 19 "[************+ **-***]" 1
78 1 9 LYS HA 1 9 LYS HG2 . . 3.110 2.109 2.097 2.126 . 0 0 "[ . 1 . 2]" 1
79 1 9 LYS HA 1 9 LYS HG3 . . 3.110 3.437 3.430 3.446 0.336 14 0 "[ . 1 . 2]" 1
80 1 9 LYS HA 1 12 HIS H . . 2.930 3.627 3.606 3.685 0.755 14 20 [*************+*-****] 1
81 1 9 LYS HA 1 12 HIS QB . . 3.900 3.184 2.908 3.264 . 0 0 "[ . 1 . 2]" 1
82 1 9 LYS HA 1 12 HIS HD2 . . 3.670 2.155 1.996 2.214 . 0 0 "[ . 1 . 2]" 1
83 1 9 LYS QB 1 10 GLY H . . 3.710 2.426 2.399 2.437 . 0 0 "[ . 1 . 2]" 1
84 1 11 ILE H 1 11 ILE HB . . 2.400 2.673 2.660 2.710 0.310 14 0 "[ . 1 . 2]" 1
85 1 11 ILE H 1 11 ILE MD . . 3.740 3.644 3.641 3.652 . 0 0 "[ . 1 . 2]" 1
86 1 11 ILE H 1 11 ILE HG12 . . 2.400 2.783 2.709 2.797 0.397 7 0 "[ . 1 . 2]" 1
87 1 11 ILE H 1 11 ILE HG13 . . 2.520 1.942 1.935 1.951 . 0 0 "[ . 1 . 2]" 1
88 1 11 ILE H 1 11 ILE MG . . 3.800 3.744 3.742 3.746 . 0 0 "[ . 1 . 2]" 1
89 1 11 ILE H 1 12 HIS H . . 2.400 2.636 2.631 2.671 0.271 14 0 "[ . 1 . 2]" 1
90 1 11 ILE MG 1 12 HIS H . . 3.710 3.498 3.449 3.511 . 0 0 "[ . 1 . 2]" 1
91 1 11 ILE MG 1 12 HIS HA . . 5.160 4.386 4.290 4.400 . 0 0 "[ . 1 . 2]" 1
92 1 12 HIS H 1 12 HIS HA . . 2.400 2.275 2.259 2.298 . 0 0 "[ . 1 . 2]" 1
93 1 12 HIS H 1 12 HIS QB . . 3.280 2.783 2.690 2.825 . 0 0 "[ . 1 . 2]" 1
94 1 12 HIS H 1 12 HIS HD2 . . 3.830 2.621 2.568 2.859 . 0 0 "[ . 1 . 2]" 1
95 1 12 HIS HA 1 12 HIS HD2 . . 3.300 2.849 2.739 3.179 . 0 0 "[ . 1 . 2]" 1
96 1 12 HIS HA 1 15 LYS H . . 3.390 3.713 3.669 3.741 0.351 11 0 "[ . 1 . 2]" 1
97 1 12 HIS HA 1 15 LYS QB . . 4.020 3.538 3.513 3.609 . 0 0 "[ . 1 . 2]" 1
98 1 12 HIS HA 1 16 LYS H . . 4.940 5.226 5.200 5.239 0.299 11 0 "[ . 1 . 2]" 1
99 1 13 ILE H 1 13 ILE HA . . 2.400 2.939 2.938 2.940 0.540 8 20 [*******+*-**********] 1
100 1 13 ILE H 1 13 ILE HB . . 2.400 3.277 3.106 3.307 0.907 1 20 [+***********-*******] 1
101 1 13 ILE H 1 13 ILE MD . . 3.800 3.648 3.617 3.653 . 0 0 "[ . 1 . 2]" 1
102 1 13 ILE H 1 13 ILE HG12 . . 2.400 2.558 1.851 2.640 0.240 16 0 "[ . 1 . 2]" 1
103 1 13 ILE H 1 13 ILE HG13 . . 2.490 2.007 1.891 3.046 0.556 13 1 "[ . 1 + . 2]" 1
104 1 13 ILE H 1 13 ILE MG . . 3.640 3.719 3.693 3.823 0.183 13 0 "[ . 1 . 2]" 1
105 1 13 ILE H 1 14 ILE HB . . 2.490 3.974 3.949 3.981 1.491 20 20 [*************-*****+] 1
106 1 13 ILE H 1 14 ILE QG . . 3.240 3.592 3.571 3.605 0.365 20 0 "[ . 1 . 2]" 1
107 1 13 ILE HA 1 16 LYS H . . 2.400 2.956 2.925 3.025 0.625 20 20 [*******-***********+] 1
108 1 13 ILE HB 1 14 ILE H . . 2.550 2.884 2.768 2.903 0.353 16 0 "[ . 1 . 2]" 1
109 1 14 ILE H 1 14 ILE HA . . 2.400 2.744 2.740 2.747 0.347 13 0 "[ . 1 . 2]" 1
110 1 14 ILE H 1 14 ILE HB . . 2.400 2.478 2.468 2.485 0.085 20 0 "[ . 1 . 2]" 1
111 1 14 ILE H 1 14 ILE MD . . 3.920 3.618 3.603 3.635 . 0 0 "[ . 1 . 2]" 1
112 1 14 ILE H 1 14 ILE QG . . 2.400 1.951 1.937 1.972 . 0 0 "[ . 1 . 2]" 1
113 1 14 ILE H 1 14 ILE MG . . 3.920 3.708 3.707 3.709 . 0 0 "[ . 1 . 2]" 1
114 1 14 ILE HA 1 14 ILE HB . . 2.400 3.020 3.020 3.021 0.621 20 20 [**************-****+] 1
115 1 14 ILE HA 1 14 ILE QG . . 2.400 2.590 2.580 2.595 0.195 20 0 "[ . 1 . 2]" 1
116 1 14 ILE HA 1 14 ILE MG . . 3.430 2.382 2.345 2.441 . 0 0 "[ . 1 . 2]" 1
117 1 14 ILE HA 1 17 TYR QD . . 4.730 3.077 1.986 3.667 . 0 0 "[ . 1 . 2]" 1
118 1 14 ILE HA 1 17 TYR QE . . 5.250 4.442 3.880 4.732 . 0 0 "[ . 1 . 2]" 1
119 1 14 ILE HB 1 14 ILE MD . . 3.490 3.123 3.117 3.126 . 0 0 "[ . 1 . 2]" 1
120 1 14 ILE HB 1 14 ILE QG . . 2.400 2.147 2.146 2.147 . 0 0 "[ . 1 . 2]" 1
121 1 14 ILE HB 1 17 TYR QD . . 7.640 5.677 4.843 6.123 . 0 0 "[ . 1 . 2]" 1
122 1 14 ILE MG 1 17 TYR QD . . 6.060 4.252 3.886 4.459 . 0 0 "[ . 1 . 2]" 1
123 1 14 ILE MG 1 17 TYR QE . . 7.140 5.499 5.300 5.605 . 0 0 "[ . 1 . 2]" 1
124 1 15 LYS H 1 15 LYS HA . . 2.400 2.872 2.851 2.880 0.480 17 0 "[ . 1 . 2]" 1
125 1 15 LYS H 1 15 LYS QB . . 3.280 2.199 2.155 2.298 . 0 0 "[ . 1 . 2]" 1
126 1 15 LYS H 1 15 LYS HG2 . . 3.020 3.264 3.140 3.411 0.391 20 0 "[ . 1 . 2]" 1
127 1 15 LYS H 1 15 LYS HG3 . . 3.330 3.304 2.767 3.930 0.600 20 1 "[ . 1 . +]" 1
128 1 15 LYS H 1 16 LYS H . . 2.590 2.346 2.314 2.428 . 0 0 "[ . 1 . 2]" 1
129 1 15 LYS H 1 16 LYS HG3 . . 2.830 3.281 3.271 3.329 0.499 20 0 "[ . 1 . 2]" 1
130 1 15 LYS HA 1 15 LYS HG3 . . 2.830 3.252 2.805 3.299 0.469 12 0 "[ . 1 . 2]" 1
131 1 15 LYS HA 1 16 LYS H . . 2.430 3.532 3.517 3.544 1.114 17 20 [************-***+***] 1
132 1 15 LYS HA 1 17 TYR H . . 3.330 3.406 3.398 3.414 0.084 20 0 "[ . 1 . 2]" 1
133 1 15 LYS QB 1 16 LYS H . . 3.590 3.260 3.021 3.483 . 0 0 "[ . 1 . 2]" 1
134 1 16 LYS H 1 16 LYS HA . . 2.400 2.907 2.903 2.911 0.511 13 20 [************+****-**] 1
135 1 16 LYS H 1 16 LYS QB . . 2.400 2.704 2.700 2.719 0.319 20 0 "[ . 1 . 2]" 1
136 1 16 LYS H 1 16 LYS QE . . 5.040 4.308 4.262 4.351 . 0 0 "[ . 1 . 2]" 1
137 1 16 LYS H 1 16 LYS HG2 . . 4.040 3.255 3.239 3.265 . 0 0 "[ . 1 . 2]" 1
138 1 16 LYS H 1 16 LYS HG3 . . 3.390 1.808 1.791 1.835 . 0 0 "[ . 1 . 2]" 1
139 1 16 LYS HA 1 16 LYS QB . . 2.400 2.238 2.233 2.239 . 0 0 "[ . 1 . 2]" 1
140 1 16 LYS HA 1 16 LYS HG2 . . 3.020 2.932 2.911 2.951 . 0 0 "[ . 1 . 2]" 1
141 1 16 LYS HA 1 17 TYR H . . 2.490 2.935 2.923 2.951 0.461 20 0 "[ . 1 . 2]" 1
142 1 16 LYS QB 1 17 TYR QD . . 5.690 3.381 2.997 4.233 . 0 0 "[ . 1 . 2]" 1
143 1 16 LYS QD 1 17 TYR QE . . 6.900 5.164 4.977 5.539 . 0 0 "[ . 1 . 2]" 1
144 1 17 TYR H 1 17 TYR QB . . 2.490 2.257 2.256 2.258 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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