NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
514136 |
2lda   |
17657 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lda
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 199
_Distance_constraint_stats_list.Viol_count 289
_Distance_constraint_stats_list.Viol_total 905.683
_Distance_constraint_stats_list.Viol_max 1.939
_Distance_constraint_stats_list.Viol_rms 0.1733
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0455
_Distance_constraint_stats_list.Viol_average_violations_only 0.3134
_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 HIS 0.927 0.219 5 0 "[ . 1]"
1 3 LYS 4.625 0.682 1 1 "[+ . 1]"
1 4 . 0.734 0.404 1 0 "[ . 1]"
1 5 LEU 31.687 1.939 7 9 [******+-*1]
1 6 HIS 39.669 1.558 1 10 [+**-******]
1 7 GLN 18.602 1.207 1 9 "[+** ******]"
1 8 . 3.736 0.662 1 1 "[+ . 1]"
1 9 LEU 43.410 1.939 7 10 [******+-**]
1 10 GLN 16.492 0.822 1 4 "[+ * . **]"
1 11 ASP 5.452 0.362 10 0 "[ . 1]"
1 12 SER 7.320 0.946 6 1 "[ .+ 1]"
1 13 NH2 3.746 0.946 6 1 "[ .+ 1]"
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 HIS H 1 2 HIS HA 0.000 . 2.972 2.870 2.865 2.873 . 0 0 "[ . 1]" 1
2 1 2 HIS H 1 2 HIS HB2 0.000 . 2.735 2.397 2.310 2.456 . 0 0 "[ . 1]" 1
3 1 2 HIS H 1 2 HIS HB3 0.000 . 3.732 2.872 2.648 3.587 . 0 0 "[ . 1]" 1
4 1 2 HIS H 1 4 . HN 0.000 . 4.882 4.406 4.237 4.568 . 0 0 "[ . 1]" 1
5 1 2 HIS HA 1 2 HIS HB2 0.000 . 3.107 2.659 2.552 3.010 . 0 0 "[ . 1]" 1
6 1 2 HIS HA 1 2 HIS HB3 0.000 . 3.116 2.933 2.566 3.030 . 0 0 "[ . 1]" 1
7 1 2 HIS HA 1 2 HIS HD2 0.000 . 4.460 4.251 3.971 4.679 0.219 5 0 "[ . 1]" 1
8 1 2 HIS HA 1 3 LYS H 0.000 . 3.608 3.516 3.494 3.575 . 0 0 "[ . 1]" 1
9 1 2 HIS HA 1 3 LYS HA 0.000 . 4.959 4.853 4.820 4.865 . 0 0 "[ . 1]" 1
10 1 2 HIS HA 1 4 . HN 0.000 . 4.978 4.665 4.481 4.897 . 0 0 "[ . 1]" 1
11 1 2 HIS HA 1 5 LEU H 0.000 . 4.728 4.403 4.085 4.642 . 0 0 "[ . 1]" 1
12 1 2 HIS HA 1 5 LEU HB2 0.000 . 4.832 4.542 3.833 5.042 0.210 6 0 "[ . 1]" 1
13 1 2 HIS HA 1 5 LEU HB3 0.000 . 4.683 4.381 4.105 4.721 0.038 6 0 "[ . 1]" 1
14 1 2 HIS HB2 1 2 HIS HD2 0.000 . 3.797 2.905 2.695 3.697 . 0 0 "[ . 1]" 1
15 1 2 HIS HB2 1 3 LYS H 0.000 . 4.093 3.746 2.990 3.973 . 0 0 "[ . 1]" 1
16 1 2 HIS HB3 1 2 HIS HD2 0.000 . 3.713 3.449 2.696 3.684 . 0 0 "[ . 1]" 1
17 1 2 HIS HB3 1 3 LYS H 0.000 . 3.884 3.125 2.844 3.783 . 0 0 "[ . 1]" 1
18 1 2 HIS HB3 1 3 LYS HA 0.000 . 4.587 4.264 4.183 4.442 . 0 0 "[ . 1]" 1
19 1 2 HIS HB3 1 3 LYS QG 0.000 . 4.887 3.878 3.503 4.517 . 0 0 "[ . 1]" 1
20 1 3 LYS H 1 3 LYS HA 0.000 . 2.952 2.849 2.837 2.854 . 0 0 "[ . 1]" 1
21 1 3 LYS H 1 3 LYS QB 0.000 . 2.915 2.423 2.356 2.679 . 0 0 "[ . 1]" 1
22 1 3 LYS H 1 3 LYS QD 0.000 . 4.339 4.007 3.889 4.082 . 0 0 "[ . 1]" 1
23 1 3 LYS H 1 3 LYS QG 0.000 . 3.700 2.518 2.196 2.643 . 0 0 "[ . 1]" 1
24 1 3 LYS H 1 4 . HN 0.000 . 3.308 2.738 2.616 2.796 . 0 0 "[ . 1]" 1
25 1 3 LYS H 1 5 LEU H 0.000 . 4.694 4.783 4.258 5.095 0.401 6 0 "[ . 1]" 1
26 1 3 LYS H 1 6 HIS QB 0.000 . 4.921 5.152 4.969 5.603 0.682 1 1 "[+ . 1]" 1
27 1 3 LYS HA 1 3 LYS QD 0.000 . 3.945 3.992 3.936 4.235 0.290 6 0 "[ . 1]" 1
28 1 3 LYS HA 1 3 LYS QG 0.000 . 3.657 2.472 2.337 3.393 . 0 0 "[ . 1]" 1
29 1 3 LYS HA 1 4 . HN 0.000 . 3.704 3.601 3.555 3.627 . 0 0 "[ . 1]" 1
30 1 3 LYS HA 1 6 HIS H 0.000 . 3.874 3.616 3.358 3.774 . 0 0 "[ . 1]" 1
31 1 3 LYS HA 1 6 HIS QB 0.000 . 3.604 2.823 2.685 3.028 . 0 0 "[ . 1]" 1
32 1 3 LYS HA 1 7 GLN H 0.000 . 4.929 4.809 4.676 4.859 . 0 0 "[ . 1]" 1
33 1 3 LYS QB 1 3 LYS QD 0.000 . 2.546 2.118 2.090 2.127 . 0 0 "[ . 1]" 1
34 1 3 LYS QB 1 3 LYS HE2 0.000 . 4.678 4.027 3.939 4.249 . 0 0 "[ . 1]" 1
35 1 3 LYS QB 1 3 LYS HE3 0.000 . 4.780 4.142 3.948 4.256 . 0 0 "[ . 1]" 1
36 1 3 LYS QB 1 4 . HN 0.000 . 3.481 2.745 2.491 3.658 0.177 6 0 "[ . 1]" 1
37 1 3 LYS QB 1 6 HIS QB 0.000 . 4.083 3.891 3.569 4.021 . 0 0 "[ . 1]" 1
38 1 3 LYS QB 1 7 GLN QG 0.000 . 4.836 4.194 3.865 4.335 . 0 0 "[ . 1]" 1
39 1 3 LYS QD 1 3 LYS HE2 0.000 . 2.465 2.317 2.172 2.365 . 0 0 "[ . 1]" 1
40 1 3 LYS QD 1 3 LYS HE3 0.000 . 2.441 2.243 2.174 2.354 . 0 0 "[ . 1]" 1
41 1 3 LYS QD 1 3 LYS QG 0.000 . 2.435 2.092 2.085 2.094 . 0 0 "[ . 1]" 1
42 1 3 LYS QD 1 4 . HN 0.000 . 4.943 4.793 4.630 4.868 . 0 0 "[ . 1]" 1
43 1 3 LYS HE2 1 3 LYS QG 0.000 . 3.726 2.602 2.398 3.326 . 0 0 "[ . 1]" 1
44 1 3 LYS HE3 1 3 LYS QG 0.000 . 3.766 2.972 2.428 3.328 . 0 0 "[ . 1]" 1
45 1 3 LYS QG 1 4 . HN 0.000 . 4.783 4.116 2.558 4.339 . 0 0 "[ . 1]" 1
46 1 3 LYS QG 1 6 HIS QB 0.000 . 4.715 4.321 4.166 4.908 0.193 6 0 "[ . 1]" 1
47 1 4 . HN 1 5 LEU H 0.000 . 3.290 3.107 2.929 3.195 . 0 0 "[ . 1]" 1
48 1 4 . HN 1 6 HIS H 0.000 . 4.293 4.295 4.103 4.697 0.404 1 0 "[ . 1]" 1
49 1 5 LEU H 1 5 LEU HA 0.000 . 2.867 2.755 2.715 2.840 . 0 0 "[ . 1]" 1
50 1 5 LEU H 1 5 LEU HB2 0.000 . 2.726 2.327 2.209 2.380 . 0 0 "[ . 1]" 1
51 1 5 LEU H 1 5 LEU HB3 0.000 . 2.928 2.794 2.705 2.905 . 0 0 "[ . 1]" 1
52 1 5 LEU H 1 5 LEU QD 0.000 . 3.947 3.637 3.602 3.682 . 0 0 "[ . 1]" 1
53 1 5 LEU H 1 5 LEU HG 0.000 . 4.674 4.581 4.559 4.645 . 0 0 "[ . 1]" 1
54 1 5 LEU H 1 6 HIS QB 0.000 . 4.654 4.587 4.471 4.697 0.043 5 0 "[ . 1]" 1
55 1 5 LEU H 1 7 GLN H 0.000 . 4.534 4.395 3.931 4.634 0.100 9 0 "[ . 1]" 1
56 1 5 LEU HA 1 5 LEU HB2 0.000 . 2.764 2.547 2.490 2.665 . 0 0 "[ . 1]" 1
57 1 5 LEU HA 1 5 LEU HB3 0.000 . 3.106 3.012 2.999 3.019 . 0 0 "[ . 1]" 1
58 1 5 LEU HA 1 5 LEU QD 0.000 . 3.203 2.307 2.125 2.463 . 0 0 "[ . 1]" 1
59 1 5 LEU HA 1 5 LEU HG 0.000 . 3.936 3.042 2.799 3.844 . 0 0 "[ . 1]" 1
60 1 5 LEU HA 1 6 HIS H 0.000 . 3.638 3.512 3.422 3.605 . 0 0 "[ . 1]" 1
61 1 5 LEU HA 1 6 HIS HA 0.000 . 4.967 4.872 4.779 4.960 . 0 0 "[ . 1]" 1
62 1 5 LEU HA 1 7 GLN H 0.000 . 4.464 4.338 4.059 4.551 0.087 10 0 "[ . 1]" 1
63 1 5 LEU HA 1 7 GLN QB 0.000 . 4.980 4.935 4.690 5.260 0.280 10 0 "[ . 1]" 1
64 1 5 LEU HA 1 8 . HN 0.000 . 3.810 3.498 3.326 3.754 . 0 0 "[ . 1]" 1
65 1 5 LEU HA 1 9 LEU H 0.000 . 4.345 4.397 4.077 4.921 0.576 1 1 "[+ . 1]" 1
66 1 5 LEU HB2 1 5 LEU QD 0.000 . 2.535 2.170 2.063 2.373 . 0 0 "[ . 1]" 1
67 1 5 LEU HB2 1 5 LEU HG 0.000 . 2.878 2.900 2.445 3.019 0.141 9 0 "[ . 1]" 1
68 1 5 LEU HB2 1 6 HIS H 0.000 . 4.343 3.943 3.494 4.180 . 0 0 "[ . 1]" 1
69 1 5 LEU HB3 1 5 LEU QD 0.000 . 2.640 2.177 2.021 2.453 . 0 0 "[ . 1]" 1
70 1 5 LEU HB3 1 6 HIS H 0.000 . 3.341 2.931 2.410 3.319 . 0 0 "[ . 1]" 1
71 1 5 LEU HB3 1 6 HIS HA 0.000 . 4.236 4.269 3.956 4.435 0.199 9 0 "[ . 1]" 1
72 1 5 LEU HB3 1 6 HIS QB 0.000 . 4.466 4.330 4.077 4.711 0.245 5 0 "[ . 1]" 1
73 1 5 LEU QD 1 5 LEU HG 0.000 . 2.198 1.876 1.862 1.892 . 0 0 "[ . 1]" 1
74 1 5 LEU QD 1 6 HIS H 0.000 . 4.015 4.127 3.652 4.404 0.388 9 0 "[ . 1]" 1
75 1 5 LEU QD 1 6 HIS HA 0.000 . 4.960 4.355 3.552 4.670 . 0 0 "[ . 1]" 1
76 1 5 LEU QD 1 8 . HN 0.000 . 4.749 4.755 4.338 5.049 0.300 3 0 "[ . 1]" 1
77 1 5 LEU QD 1 9 LEU H 0.000 . 4.067 4.616 3.874 5.044 0.977 3 6 "[ + ***-*1]" 1
78 1 5 LEU QD 1 9 LEU QB 0.000 . 3.596 4.120 3.392 4.769 1.173 9 6 "[ * ***-+1]" 1
79 1 5 LEU QD 1 9 LEU QD 0.000 . 4.587 3.618 2.915 4.101 . 0 0 "[ . 1]" 1
80 1 5 LEU QD 1 9 LEU HG 0.000 . 4.654 5.850 4.498 6.593 1.939 7 8 "[ **-**+**1]" 1
81 1 6 HIS H 1 6 HIS HA 0.000 . 2.991 2.830 2.777 2.891 . 0 0 "[ . 1]" 1
82 1 6 HIS H 1 6 HIS QB 0.000 . 2.479 2.228 2.148 2.379 . 0 0 "[ . 1]" 1
83 1 6 HIS H 1 6 HIS HD2 0.000 . 4.852 5.048 4.734 5.360 0.508 5 2 "[ -+ 1]" 1
84 1 6 HIS H 1 7 GLN H 0.000 . 2.913 2.586 2.420 2.716 . 0 0 "[ . 1]" 1
85 1 6 HIS H 1 7 GLN QB 0.000 . 4.688 4.402 4.185 4.580 . 0 0 "[ . 1]" 1
86 1 6 HIS H 1 8 . HN 0.000 . 4.354 4.323 3.817 5.016 0.662 1 1 "[+ . 1]" 1
87 1 6 HIS H 1 9 LEU H 0.000 . 4.942 4.993 4.836 5.533 0.591 1 1 "[+ . 1]" 1
88 1 6 HIS HA 1 6 HIS QB 0.000 . 2.594 2.442 2.416 2.494 . 0 0 "[ . 1]" 1
89 1 6 HIS HA 1 6 HIS HD2 0.000 . 4.308 3.996 3.819 4.621 0.313 4 0 "[ . 1]" 1
90 1 6 HIS HA 1 7 GLN H 0.000 . 3.658 3.532 3.492 3.567 . 0 0 "[ . 1]" 1
91 1 6 HIS HA 1 7 GLN HA 0.000 . 4.982 4.878 4.840 4.903 . 0 0 "[ . 1]" 1
92 1 6 HIS HA 1 9 LEU H 0.000 . 4.255 3.920 3.662 4.332 0.076 1 0 "[ . 1]" 1
93 1 6 HIS HA 1 9 LEU QB 0.000 . 3.861 2.967 2.712 3.210 . 0 0 "[ . 1]" 1
94 1 6 HIS HA 1 9 LEU QD 0.000 . 3.853 3.550 3.156 4.262 0.408 1 0 "[ . 1]" 1
95 1 6 HIS HA 1 10 GLN H 0.000 . 4.803 5.176 4.924 5.625 0.822 1 2 "[+ . -1]" 1
96 1 6 HIS QB 1 6 HIS HD2 0.000 . 3.329 2.636 2.624 2.644 . 0 0 "[ . 1]" 1
97 1 6 HIS QB 1 6 HIS HE1 0.000 . 4.652 4.526 4.507 4.552 . 0 0 "[ . 1]" 1
98 1 6 HIS QB 1 7 GLN H 0.000 . 3.113 2.571 2.494 2.757 . 0 0 "[ . 1]" 1
99 1 6 HIS QB 1 7 GLN HA 0.000 . 4.118 4.039 3.900 4.140 0.021 7 0 "[ . 1]" 1
100 1 6 HIS QB 1 7 GLN QB 0.000 . 4.666 4.271 4.133 4.370 . 0 0 "[ . 1]" 1
101 1 6 HIS QB 1 7 GLN QG 0.000 . 4.765 3.612 3.344 3.940 . 0 0 "[ . 1]" 1
102 1 6 HIS QB 1 8 . HN 0.000 . 4.808 4.966 4.699 5.397 0.590 1 1 "[+ . 1]" 1
103 1 6 HIS QB 1 9 LEU H 0.000 . 4.890 5.187 5.040 5.301 0.411 1 0 "[ . 1]" 1
104 1 6 HIS QB 1 9 LEU QB 0.000 . 4.941 4.582 4.437 4.720 . 0 0 "[ . 1]" 1
105 1 6 HIS QB 1 9 LEU QD 0.000 . 4.568 4.903 4.580 5.436 0.868 9 3 "[* . +-]" 1
106 1 6 HIS HD2 1 7 GLN H 0.000 . 4.978 5.921 4.789 6.185 1.207 1 9 "[+** -*****]" 1
107 1 6 HIS HD2 1 9 LEU QD 0.000 . 4.815 5.511 4.767 6.373 1.558 1 5 "[+ *- **]" 1
108 1 7 GLN H 1 7 GLN HA 0.000 . 2.950 2.833 2.808 2.851 . 0 0 "[ . 1]" 1
109 1 7 GLN H 1 7 GLN QB 0.000 . 2.842 2.255 2.179 2.348 . 0 0 "[ . 1]" 1
110 1 7 GLN H 1 7 GLN QG 0.000 . 3.511 2.798 2.616 3.142 . 0 0 "[ . 1]" 1
111 1 7 GLN H 1 8 . HN 0.000 . 3.042 2.829 2.634 3.047 0.004 1 0 "[ . 1]" 1
112 1 7 GLN H 1 9 LEU H 0.000 . 4.103 4.084 3.980 4.272 0.169 5 0 "[ . 1]" 1
113 1 7 GLN H 1 9 LEU QB 0.000 . 4.906 4.722 4.613 4.899 . 0 0 "[ . 1]" 1
114 1 7 GLN HA 1 7 GLN QG 0.000 . 2.828 2.421 2.066 2.633 . 0 0 "[ . 1]" 1
115 1 7 GLN HA 1 8 . HN 0.000 . 3.705 3.600 3.522 3.685 . 0 0 "[ . 1]" 1
116 1 7 GLN HA 1 9 LEU H 0.000 . 4.252 4.152 3.964 4.353 0.101 5 0 "[ . 1]" 1
117 1 7 GLN HA 1 10 GLN H 0.000 . 3.723 3.573 3.295 3.712 . 0 0 "[ . 1]" 1
118 1 7 GLN HA 1 10 GLN HB2 0.000 . 3.566 3.320 2.858 3.754 0.188 1 0 "[ . 1]" 1
119 1 7 GLN HA 1 10 GLN HB3 0.000 . 4.702 5.005 4.533 5.467 0.764 1 3 "[+ * . -1]" 1
120 1 7 GLN HA 1 10 GLN QG 0.000 . 4.404 3.905 3.437 4.392 . 0 0 "[ . 1]" 1
121 1 7 GLN HA 1 11 ASP H 0.000 . 4.463 4.525 4.129 4.747 0.285 1 0 "[ . 1]" 1
122 1 7 GLN QB 1 7 GLN HE22 0.000 . 4.380 3.924 3.842 3.996 . 0 0 "[ . 1]" 1
123 1 7 GLN QB 1 8 . HN 0.000 . 3.151 2.591 2.392 2.775 . 0 0 "[ . 1]" 1
124 1 7 GLN QB 1 9 LEU H 0.000 . 4.872 4.492 4.308 4.635 . 0 0 "[ . 1]" 1
125 1 7 GLN QB 1 10 GLN HB2 0.000 . 4.600 4.851 4.319 5.180 0.580 3 2 "[- + . 1]" 1
126 1 7 GLN HE22 1 7 GLN QG 0.000 . 3.547 3.232 3.223 3.240 . 0 0 "[ . 1]" 1
127 1 7 GLN QG 1 8 . HN 0.000 . 4.582 4.334 4.210 4.514 . 0 0 "[ . 1]" 1
128 1 8 . HN 1 9 LEU H 0.000 . 3.167 2.670 2.512 2.901 . 0 0 "[ . 1]" 1
129 1 8 . HN 1 9 LEU QB 0.000 . 4.580 4.361 4.147 4.598 0.018 5 0 "[ . 1]" 1
130 1 8 . HN 1 10 GLN H 0.000 . 4.680 4.408 4.107 4.752 0.072 1 0 "[ . 1]" 1
131 1 9 LEU H 1 9 LEU HA 0.000 . 2.924 2.811 2.799 2.820 . 0 0 "[ . 1]" 1
132 1 9 LEU H 1 9 LEU QB 0.000 . 2.647 2.197 2.120 2.247 . 0 0 "[ . 1]" 1
133 1 9 LEU H 1 9 LEU QD 0.000 . 3.907 3.619 3.433 3.704 . 0 0 "[ . 1]" 1
134 1 9 LEU H 1 9 LEU HG 0.000 . 4.640 4.557 4.546 4.569 . 0 0 "[ . 1]" 1
135 1 9 LEU H 1 11 ASP H 0.000 . 4.814 4.515 4.294 4.742 . 0 0 "[ . 1]" 1
136 1 9 LEU HA 1 9 LEU QD 0.000 . 3.012 2.371 2.133 2.512 . 0 0 "[ . 1]" 1
137 1 9 LEU HA 1 9 LEU HG 0.000 . 3.862 3.134 2.791 3.840 . 0 0 "[ . 1]" 1
138 1 9 LEU HA 1 10 GLN H 0.000 . 3.636 3.556 3.525 3.588 . 0 0 "[ . 1]" 1
139 1 9 LEU HA 1 11 ASP H 0.000 . 4.969 5.016 4.778 5.331 0.362 10 0 "[ . 1]" 1
140 1 9 LEU HA 1 12 SER H 0.000 . 4.635 4.302 4.071 4.521 . 0 0 "[ . 1]" 1
141 1 9 LEU HA 1 12 SER QB 0.000 . 4.444 3.713 3.279 4.266 . 0 0 "[ . 1]" 1
142 1 9 LEU QB 1 9 LEU QD 0.000 . 2.506 1.922 1.807 2.141 . 0 0 "[ . 1]" 1
143 1 9 LEU QB 1 9 LEU HG 0.000 . 2.707 2.369 2.157 2.464 . 0 0 "[ . 1]" 1
144 1 9 LEU QB 1 10 GLN H 0.000 . 3.193 2.717 2.616 2.853 . 0 0 "[ . 1]" 1
145 1 9 LEU QB 1 10 GLN HA 0.000 . 4.388 4.111 3.932 4.190 . 0 0 "[ . 1]" 1
146 1 9 LEU QB 1 10 GLN HB2 0.000 . 4.771 4.477 4.349 4.564 . 0 0 "[ . 1]" 1
147 1 9 LEU QB 1 10 GLN QG 0.000 . 3.973 3.262 3.029 3.712 . 0 0 "[ . 1]" 1
148 1 9 LEU MD1 1 9 LEU MD2 0.000 . 2.162 2.006 1.897 2.105 . 0 0 "[ . 1]" 1
149 1 9 LEU QD 1 9 LEU HG 0.000 . 2.206 1.868 1.841 1.880 . 0 0 "[ . 1]" 1
150 1 9 LEU QD 1 10 GLN H 0.000 . 4.133 4.013 3.821 4.161 0.029 2 0 "[ . 1]" 1
151 1 9 LEU QD 1 10 GLN HA 0.000 . 4.521 4.205 3.591 4.494 . 0 0 "[ . 1]" 1
152 1 9 LEU QD 1 10 GLN QG 0.000 . 4.087 3.756 3.512 3.988 . 0 0 "[ . 1]" 1
153 1 9 LEU HG 1 10 GLN H 0.000 . 4.355 4.538 4.227 5.073 0.718 9 3 "[- . +*]" 1
154 1 9 LEU HG 1 10 GLN QG 0.000 . 4.949 4.658 4.355 4.975 0.026 10 0 "[ . 1]" 1
155 1 10 GLN H 1 10 GLN HA 0.000 . 2.983 2.883 2.878 2.889 . 0 0 "[ . 1]" 1
156 1 10 GLN H 1 10 GLN HB2 0.000 . 2.924 2.339 2.234 2.397 . 0 0 "[ . 1]" 1
157 1 10 GLN H 1 10 GLN HB3 0.000 . 3.738 3.592 3.519 3.617 . 0 0 "[ . 1]" 1
158 1 10 GLN H 1 10 GLN QG 0.000 . 3.182 2.744 2.600 3.081 . 0 0 "[ . 1]" 1
159 1 10 GLN H 1 11 ASP H 0.000 . 3.016 2.635 2.532 2.771 . 0 0 "[ . 1]" 1
160 1 10 GLN H 1 11 ASP HB3 0.000 . 4.846 4.934 4.751 5.127 0.280 7 0 "[ . 1]" 1
161 1 10 GLN H 1 12 SER H 0.000 . 3.909 4.035 3.946 4.086 0.177 7 0 "[ . 1]" 1
162 1 10 GLN HA 1 10 GLN HB2 0.000 . 3.055 2.997 2.955 3.016 . 0 0 "[ . 1]" 1
163 1 10 GLN HA 1 10 GLN HB3 0.000 . 2.868 2.581 2.541 2.681 . 0 0 "[ . 1]" 1
164 1 10 GLN HA 1 10 GLN QG 0.000 . 3.000 2.541 2.107 2.799 . 0 0 "[ . 1]" 1
165 1 10 GLN HA 1 11 ASP H 0.000 . 3.669 3.589 3.557 3.629 . 0 0 "[ . 1]" 1
166 1 10 GLN HA 1 11 ASP HA 0.000 . 4.935 4.827 4.799 4.842 . 0 0 "[ . 1]" 1
167 1 10 GLN HA 1 12 SER H 0.000 . 4.791 4.084 3.641 4.559 . 0 0 "[ . 1]" 1
168 1 10 GLN HB2 1 10 GLN HE21 0.000 . 4.767 4.169 3.614 4.363 . 0 0 "[ . 1]" 1
169 1 10 GLN HB2 1 10 GLN QG 0.000 . 2.428 2.211 2.152 2.371 . 0 0 "[ . 1]" 1
170 1 10 GLN HB2 1 11 ASP H 0.000 . 3.377 2.744 2.517 2.973 . 0 0 "[ . 1]" 1
171 1 10 GLN HB2 1 11 ASP HA 0.000 . 4.716 4.606 4.471 4.844 0.127 2 0 "[ . 1]" 1
172 1 10 GLN HB2 1 12 SER H 0.000 . 4.949 5.016 4.785 5.194 0.244 1 0 "[ . 1]" 1
173 1 10 GLN HB3 1 10 GLN HE21 0.000 . 4.518 3.732 3.519 4.183 . 0 0 "[ . 1]" 1
174 1 10 GLN HB3 1 10 GLN QG 0.000 . 2.455 2.384 2.316 2.450 . 0 0 "[ . 1]" 1
175 1 10 GLN HB3 1 11 ASP H 0.000 . 3.820 3.411 3.073 3.656 . 0 0 "[ . 1]" 1
176 1 10 GLN HB3 1 11 ASP HA 0.000 . 4.540 4.198 3.989 4.364 . 0 0 "[ . 1]" 1
177 1 10 GLN HE21 1 10 GLN QG 0.000 . 2.808 2.104 2.095 2.113 . 0 0 "[ . 1]" 1
178 1 10 GLN HE22 1 10 GLN QG 0.000 . 3.613 3.240 3.235 3.244 . 0 0 "[ . 1]" 1
179 1 10 GLN QG 1 11 ASP H 0.000 . 4.221 4.294 4.202 4.409 0.187 6 0 "[ . 1]" 1
180 1 11 ASP H 1 11 ASP HA 0.000 . 2.949 2.836 2.820 2.849 . 0 0 "[ . 1]" 1
181 1 11 ASP H 1 11 ASP HB2 0.000 . 3.242 2.534 2.482 2.601 . 0 0 "[ . 1]" 1
182 1 11 ASP H 1 11 ASP HB3 0.000 . 2.897 2.598 2.513 2.673 . 0 0 "[ . 1]" 1
183 1 11 ASP H 1 12 SER H 0.000 . 3.004 2.730 2.516 2.960 . 0 0 "[ . 1]" 1
184 1 11 ASP H 1 12 SER QB 0.000 . 4.928 4.820 4.311 5.074 0.146 7 0 "[ . 1]" 1
185 1 11 ASP HA 1 11 ASP HB2 0.000 . 3.089 2.482 2.466 2.492 . 0 0 "[ . 1]" 1
186 1 11 ASP HA 1 11 ASP HB3 0.000 . 3.136 3.034 3.030 3.037 . 0 0 "[ . 1]" 1
187 1 11 ASP HA 1 12 SER H 0.000 . 3.513 3.437 3.302 3.548 0.035 1 0 "[ . 1]" 1
188 1 11 ASP HA 1 12 SER HA 0.000 . 4.869 4.771 4.746 4.806 . 0 0 "[ . 1]" 1
189 1 11 ASP HB2 1 12 SER H 0.000 . 4.257 4.237 3.916 4.514 0.257 10 0 "[ . 1]" 1
190 1 11 ASP HB3 1 12 SER H 0.000 . 3.783 3.271 2.646 3.750 . 0 0 "[ . 1]" 1
191 1 12 SER H 1 12 SER HA 0.000 . 3.016 2.901 2.895 2.916 . 0 0 "[ . 1]" 1
192 1 12 SER H 1 12 SER QB 0.000 . 3.110 2.554 2.211 2.869 . 0 0 "[ . 1]" 1
193 1 12 SER H 1 13 NH2 HN1 0.000 . 3.476 3.219 2.359 4.422 0.946 6 1 "[ .+ 1]" 1
194 1 12 SER H 1 13 NH2 HN2 0.000 . 4.195 4.365 3.953 4.884 0.688 6 1 "[ .+ 1]" 1
195 1 12 SER HA 1 13 NH2 HN1 0.000 . 3.729 3.336 2.879 3.629 . 0 0 "[ . 1]" 1
196 1 12 SER HA 1 13 NH2 HN2 0.000 . 4.215 3.989 3.780 4.115 . 0 0 "[ . 1]" 1
197 1 12 SER QB 1 13 NH2 HN1 0.000 . 4.324 2.882 2.109 3.882 . 0 0 "[ . 1]" 1
198 1 12 SER QB 1 13 NH2 HN2 0.000 . 4.677 3.784 3.418 4.284 . 0 0 "[ . 1]" 1
199 1 13 NH2 HN1 1 13 NH2 HN2 0.000 . 1.826 1.725 1.718 1.728 . 0 0 "[ . 1]" 1
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