NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640162 |
6a5j   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6a5j
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 170
_Distance_constraint_stats_list.Viol_count 354
_Distance_constraint_stats_list.Viol_total 308.878
_Distance_constraint_stats_list.Viol_max 0.624
_Distance_constraint_stats_list.Viol_rms 0.0205
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0436
_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 ILE 0.630 0.201 10 0 "[ . 1 . 2]"
1 2 LYS 2.234 0.081 13 0 "[ . 1 . 2]"
1 3 LYS 1.620 0.174 10 0 "[ . 1 . 2]"
1 4 ILE 5.821 0.624 8 1 "[ . + 1 . 2]"
1 5 LEU 0.176 0.090 19 0 "[ . 1 . 2]"
1 6 SER 2.668 0.102 19 0 "[ . 1 . 2]"
1 7 LYS 0.347 0.174 10 0 "[ . 1 . 2]"
1 8 ILE 6.897 0.139 11 0 "[ . 1 . 2]"
1 9 LYS 4.672 0.083 6 0 "[ . 1 . 2]"
1 10 LYS 1.190 0.058 15 0 "[ . 1 . 2]"
1 11 LEU 0.154 0.034 19 0 "[ . 1 . 2]"
1 12 LEU 1.453 0.051 6 0 "[ . 1 . 2]"
1 13 LYS 1.140 0.128 8 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 ILE HA 1 1 ILE MD 2.586 . 3.422 2.716 2.022 3.047 . 0 0 "[ . 1 . 2]" 1
2 1 1 ILE HA 1 1 ILE HG12 2.983 . 4.096 2.894 2.555 3.739 . 0 0 "[ . 1 . 2]" 1
3 1 1 ILE HA 1 1 ILE HG13 2.811 . 3.799 2.393 2.151 2.538 . 0 0 "[ . 1 . 2]" 1
4 1 1 ILE HA 1 1 ILE MG 2.310 . 2.977 2.405 2.298 3.178 0.201 10 0 "[ . 1 . 2]" 1
5 1 1 ILE HA 1 2 LYS H 2.954 . 4.045 2.737 2.137 3.574 . 0 0 "[ . 1 . 2]" 1
6 1 1 ILE HB 1 1 ILE HG13 2.239 . 2.866 2.567 2.458 3.028 0.162 10 0 "[ . 1 . 2]" 1
7 1 1 ILE HB 1 1 ILE MG 2.210 . 2.821 2.128 2.119 2.129 . 0 0 "[ . 1 . 2]" 1
8 1 1 ILE MD 1 1 ILE HG12 2.234 . 2.858 2.118 2.117 2.119 . 0 0 "[ . 1 . 2]" 1
9 1 1 ILE MD 1 1 ILE HG13 2.156 . 2.737 1.977 1.971 2.020 . 0 0 "[ . 1 . 2]" 1
10 1 1 ILE HG12 1 1 ILE MG 2.732 . 3.665 2.550 2.182 3.207 . 0 0 "[ . 1 . 2]" 1
11 1 1 ILE HG13 1 1 ILE MG 2.910 . 3.968 2.894 2.348 3.206 . 0 0 "[ . 1 . 2]" 1
12 1 1 ILE MG 1 2 LYS HA 3.398 . 4.842 3.841 3.283 4.426 . 0 0 "[ . 1 . 2]" 1
13 1 2 LYS H 1 2 LYS HB2 2.033 . 2.550 2.413 2.348 2.558 0.008 9 0 "[ . 1 . 2]" 1
14 1 2 LYS H 1 2 LYS HB3 2.631 . 3.496 2.934 2.856 2.994 . 0 0 "[ . 1 . 2]" 1
15 1 2 LYS H 1 2 LYS QD 3.188 . 4.458 4.306 3.831 4.471 0.013 15 0 "[ . 1 . 2]" 1
16 1 2 LYS H 1 2 LYS HG3 2.507 . 3.293 2.638 2.287 2.977 . 0 0 "[ . 1 . 2]" 1
17 1 2 LYS HA 1 2 LYS HB2 2.473 . 3.238 3.021 3.014 3.024 . 0 0 "[ . 1 . 2]" 1
18 1 2 LYS HA 1 2 LYS HB3 2.230 . 2.852 2.519 2.496 2.551 . 0 0 "[ . 1 . 2]" 1
19 1 2 LYS HA 1 2 LYS QD 3.104 . 4.308 4.081 4.044 4.118 . 0 0 "[ . 1 . 2]" 1
20 1 2 LYS HA 1 2 LYS HG2 2.545 . 3.355 2.598 2.567 2.646 . 0 0 "[ . 1 . 2]" 1
21 1 2 LYS HA 1 2 LYS HG3 2.715 . 3.637 2.950 2.848 3.004 . 0 0 "[ . 1 . 2]" 1
22 1 2 LYS HA 1 3 LYS H 1.937 . 2.406 2.175 2.151 2.198 . 0 0 "[ . 1 . 2]" 1
23 1 2 LYS HA 1 4 ILE H 3.304 . 4.669 4.614 4.555 4.673 0.004 8 0 "[ . 1 . 2]" 1
24 1 2 LYS HA 1 5 LEU H 3.276 . 4.618 4.109 4.008 4.207 . 0 0 "[ . 1 . 2]" 1
25 1 2 LYS HA 1 5 LEU HB2 2.882 . 3.920 3.169 3.039 3.291 . 0 0 "[ . 1 . 2]" 1
26 1 2 LYS HA 1 5 LEU HB3 3.336 . 4.727 4.650 4.430 4.754 0.027 7 0 "[ . 1 . 2]" 1
27 1 2 LYS HA 1 5 LEU QD 3.077 . 4.260 3.657 2.928 4.120 . 0 0 "[ . 1 . 2]" 1
28 1 2 LYS HB2 1 2 LYS QD 2.258 . 2.896 2.691 2.272 2.798 . 0 0 "[ . 1 . 2]" 1
29 1 2 LYS HB2 1 6 SER H 3.044 . 4.202 3.637 3.446 3.782 . 0 0 "[ . 1 . 2]" 1
30 1 2 LYS HB2 1 6 SER HA 1.990 . 2.485 2.516 2.466 2.566 0.081 13 0 "[ . 1 . 2]" 1
31 1 2 LYS HB2 1 6 SER HB2 2.148 . 2.725 2.069 1.887 2.228 . 0 0 "[ . 1 . 2]" 1
32 1 2 LYS HB3 1 5 LEU HB2 2.239 . 2.866 2.428 2.138 2.581 . 0 0 "[ . 1 . 2]" 1
33 1 2 LYS HB3 1 6 SER H 2.096 . 2.645 2.332 2.286 2.412 . 0 0 "[ . 1 . 2]" 1
34 1 2 LYS HB3 1 6 SER HB2 2.138 . 2.709 2.177 2.105 2.256 . 0 0 "[ . 1 . 2]" 1
35 1 2 LYS HB3 1 8 ILE H 3.039 . 4.194 4.231 4.202 4.251 0.057 20 0 "[ . 1 . 2]" 1
36 1 2 LYS QD 1 2 LYS HG3 2.099 . 2.650 2.405 2.329 2.462 . 0 0 "[ . 1 . 2]" 1
37 1 2 LYS QD 1 6 SER HA 2.359 . 3.054 2.237 2.006 2.306 . 0 0 "[ . 1 . 2]" 1
38 1 2 LYS QD 1 6 SER HB2 2.686 . 3.588 3.490 3.325 3.524 . 0 0 "[ . 1 . 2]" 1
39 1 2 LYS QD 1 9 LYS H 2.717 . 3.640 3.627 3.584 3.643 0.003 1 0 "[ . 1 . 2]" 1
40 1 2 LYS QD 1 9 LYS HG3 2.200 . 2.805 2.815 2.619 2.856 0.051 1 0 "[ . 1 . 2]" 1
41 1 2 LYS QD 1 13 LYS QE 2.159 . 2.742 2.126 1.730 2.510 . 0 0 "[ . 1 . 2]" 1
42 1 2 LYS HG2 1 13 LYS QE 2.671 . 3.563 3.352 3.001 3.610 0.047 6 0 "[ . 1 . 2]" 1
43 1 3 LYS H 1 3 LYS HG3 2.845 . 3.857 2.801 2.547 3.931 0.074 10 0 "[ . 1 . 2]" 1
44 1 3 LYS H 1 4 ILE H 2.370 . 3.072 2.554 2.510 2.607 . 0 0 "[ . 1 . 2]" 1
45 1 3 LYS H 1 4 ILE HA 3.392 . 4.830 4.886 4.860 4.912 0.082 7 0 "[ . 1 . 2]" 1
46 1 3 LYS H 1 5 LEU H 3.469 . 4.973 2.858 2.766 2.912 . 0 0 "[ . 1 . 2]" 1
47 1 3 LYS HA 1 3 LYS HG2 2.554 . 3.369 2.587 2.480 3.028 . 0 0 "[ . 1 . 2]" 1
48 1 3 LYS HA 1 3 LYS HG2 2.177 . 2.769 2.327 2.274 2.465 . 0 0 "[ . 1 . 2]" 1
49 1 3 LYS HA 1 3 LYS HG3 2.445 . 3.193 3.016 2.935 3.367 0.174 10 0 "[ . 1 . 2]" 1
50 1 3 LYS HB2 1 3 LYS HG3 2.245 . 2.875 2.441 2.393 2.476 . 0 0 "[ . 1 . 2]" 1
51 1 3 LYS HB2 1 5 LEU H 3.007 . 4.137 3.795 3.685 3.895 . 0 0 "[ . 1 . 2]" 1
52 1 4 ILE H 1 4 ILE HB 1.937 . 2.406 2.453 2.432 2.470 0.064 1 0 "[ . 1 . 2]" 1
53 1 4 ILE H 1 4 ILE HG12 2.559 . 3.378 2.590 2.470 4.002 0.624 8 1 "[ . + 1 . 2]" 1
54 1 4 ILE H 1 4 ILE HG13 2.926 . 3.996 3.682 3.347 3.731 . 0 0 "[ . 1 . 2]" 1
55 1 4 ILE H 1 5 LEU H 2.232 . 2.854 2.137 2.103 2.176 . 0 0 "[ . 1 . 2]" 1
56 1 4 ILE H 1 6 SER H 3.101 . 4.303 3.593 3.523 3.684 . 0 0 "[ . 1 . 2]" 1
57 1 4 ILE H 1 6 SER HB2 3.079 . 4.264 4.262 3.774 4.347 0.083 6 0 "[ . 1 . 2]" 1
58 1 4 ILE H 1 6 SER HB3 3.616 . 5.250 5.033 4.966 5.143 . 0 0 "[ . 1 . 2]" 1
59 1 4 ILE HA 1 4 ILE HB 2.662 . 3.548 3.024 3.022 3.028 . 0 0 "[ . 1 . 2]" 1
60 1 4 ILE HA 1 4 ILE MD 2.254 . 2.889 2.049 1.962 3.005 0.116 8 0 "[ . 1 . 2]" 1
61 1 4 ILE HA 1 4 ILE HG12 2.438 . 3.181 3.074 2.995 3.609 0.428 8 0 "[ . 1 . 2]" 1
62 1 4 ILE HA 1 4 ILE MG 2.026 . 2.539 2.436 2.420 2.464 . 0 0 "[ . 1 . 2]" 1
63 1 4 ILE HA 1 5 LEU H 2.583 . 3.417 3.186 3.148 3.228 . 0 0 "[ . 1 . 2]" 1
64 1 4 ILE HA 1 6 SER H 2.466 . 3.226 3.087 3.058 3.109 . 0 0 "[ . 1 . 2]" 1
65 1 4 ILE HA 1 7 LYS HG2 2.406 . 3.130 2.684 2.541 2.912 . 0 0 "[ . 1 . 2]" 1
66 1 4 ILE HA 1 8 ILE H 3.090 . 4.284 4.388 4.366 4.423 0.139 11 0 "[ . 1 . 2]" 1
67 1 4 ILE HB 1 4 ILE HG12 2.470 . 3.233 2.456 2.441 2.573 . 0 0 "[ . 1 . 2]" 1
68 1 4 ILE HB 1 4 ILE MG 1.992 . 2.488 2.128 2.126 2.130 . 0 0 "[ . 1 . 2]" 1
69 1 4 ILE HB 1 5 LEU H 2.468 . 3.229 2.784 2.729 2.855 . 0 0 "[ . 1 . 2]" 1
70 1 4 ILE MD 1 4 ILE HG12 2.247 . 2.878 2.118 2.117 2.120 . 0 0 "[ . 1 . 2]" 1
71 1 4 ILE MD 1 4 ILE HG13 2.294 . 2.952 2.120 2.109 2.122 . 0 0 "[ . 1 . 2]" 1
72 1 4 ILE MG 1 5 LEU HA 2.393 . 3.109 2.794 2.736 2.878 . 0 0 "[ . 1 . 2]" 1
73 1 4 ILE MG 1 6 SER H 2.813 . 3.802 3.356 3.279 3.507 . 0 0 "[ . 1 . 2]" 1
74 1 4 ILE MG 1 8 ILE HG12 2.275 . 2.922 2.706 2.583 2.854 . 0 0 "[ . 1 . 2]" 1
75 1 5 LEU H 1 5 LEU HA 2.027 . 2.540 2.507 2.504 2.513 . 0 0 "[ . 1 . 2]" 1
76 1 5 LEU H 1 5 LEU HB2 2.101 . 2.653 2.390 2.310 2.583 . 0 0 "[ . 1 . 2]" 1
77 1 5 LEU H 1 5 LEU QD 2.285 . 2.938 2.101 1.706 2.852 0.090 19 0 "[ . 1 . 2]" 1
78 1 5 LEU H 1 5 LEU HG 2.877 . 3.911 3.483 2.063 3.916 0.005 9 0 "[ . 1 . 2]" 1
79 1 5 LEU H 1 6 SER H 2.154 . 2.734 2.349 2.308 2.384 . 0 0 "[ . 1 . 2]" 1
80 1 5 LEU H 1 8 ILE HB 3.038 . 4.192 3.952 3.908 4.027 . 0 0 "[ . 1 . 2]" 1
81 1 5 LEU HA 1 5 LEU HB2 2.156 . 2.737 2.666 2.612 2.700 . 0 0 "[ . 1 . 2]" 1
82 1 5 LEU HA 1 5 LEU HB3 2.051 . 2.577 2.401 2.322 2.437 . 0 0 "[ . 1 . 2]" 1
83 1 5 LEU HA 1 9 LYS H 2.513 . 3.303 2.976 2.931 3.032 . 0 0 "[ . 1 . 2]" 1
84 1 5 LEU HA 1 8 ILE H 2.438 . 3.181 3.064 3.034 3.090 . 0 0 "[ . 1 . 2]" 1
85 1 5 LEU HA 1 8 ILE HB 1.900 . 2.351 1.870 1.804 1.952 . 0 0 "[ . 1 . 2]" 1
86 1 5 LEU HA 1 8 ILE HG12 2.842 . 3.851 3.714 3.514 3.817 . 0 0 "[ . 1 . 2]" 1
87 1 5 LEU HB2 1 5 LEU QD 2.348 . 3.037 2.176 2.103 2.290 . 0 0 "[ . 1 . 2]" 1
88 1 5 LEU HB3 1 5 LEU QD 2.398 . 3.117 2.276 2.089 2.403 . 0 0 "[ . 1 . 2]" 1
89 1 5 LEU HB3 1 5 LEU QD 2.357 . 3.051 2.035 1.938 2.091 . 0 0 "[ . 1 . 2]" 1
90 1 5 LEU QD 1 5 LEU HG 2.151 . 2.729 1.809 1.805 1.813 . 0 0 "[ . 1 . 2]" 1
91 1 6 SER H 1 6 SER HA 2.053 . 2.580 2.562 2.555 2.570 . 0 0 "[ . 1 . 2]" 1
92 1 6 SER H 1 6 SER HB2 2.205 . 2.813 2.674 2.588 2.712 . 0 0 "[ . 1 . 2]" 1
93 1 6 SER H 1 6 SER HB3 2.223 . 2.841 2.464 2.442 2.522 . 0 0 "[ . 1 . 2]" 1
94 1 6 SER H 1 8 ILE HB 2.888 . 3.931 3.998 3.970 4.033 0.102 19 0 "[ . 1 . 2]" 1
95 1 6 SER H 1 9 LYS H 3.104 . 4.308 3.605 3.575 3.625 . 0 0 "[ . 1 . 2]" 1
96 1 6 SER HA 1 9 LYS HB2 2.255 . 2.891 2.265 2.221 2.339 . 0 0 "[ . 1 . 2]" 1
97 1 6 SER HA 1 9 LYS HB3 2.420 . 3.152 3.152 3.074 3.182 0.030 16 0 "[ . 1 . 2]" 1
98 1 6 SER QB 1 8 ILE H 3.624 . 5.266 4.044 4.019 4.070 . 0 0 "[ . 1 . 2]" 1
99 1 6 SER HB2 1 7 LYS H 2.715 . 3.636 3.607 3.564 3.633 . 0 0 "[ . 1 . 2]" 1
100 1 6 SER HB3 1 7 LYS H 2.634 . 3.501 2.091 2.044 2.127 . 0 0 "[ . 1 . 2]" 1
101 1 7 LYS H 1 7 LYS HG2 2.651 . 3.530 2.140 2.058 2.363 . 0 0 "[ . 1 . 2]" 1
102 1 7 LYS H 1 7 LYS HG3 2.801 . 3.781 3.334 3.126 3.486 . 0 0 "[ . 1 . 2]" 1
103 1 7 LYS H 1 8 ILE H 2.093 . 2.641 2.548 2.518 2.595 . 0 0 "[ . 1 . 2]" 1
104 1 7 LYS H 1 9 LYS H 3.114 . 4.326 4.074 4.026 4.107 . 0 0 "[ . 1 . 2]" 1
105 1 7 LYS HG2 1 8 ILE HA 3.616 . 5.251 4.781 4.613 5.029 . 0 0 "[ . 1 . 2]" 1
106 1 7 LYS HG3 1 8 ILE HA 3.501 . 5.033 3.514 3.351 3.593 . 0 0 "[ . 1 . 2]" 1
107 1 8 ILE H 1 8 ILE HB 1.902 . 2.354 2.274 2.263 2.289 . 0 0 "[ . 1 . 2]" 1
108 1 8 ILE H 1 8 ILE HG12 2.370 . 3.072 2.692 2.626 2.748 . 0 0 "[ . 1 . 2]" 1
109 1 8 ILE H 1 9 LYS H 2.139 . 2.711 2.406 2.374 2.455 . 0 0 "[ . 1 . 2]" 1
110 1 8 ILE H 1 10 LYS H 3.218 . 4.512 4.116 4.061 4.173 . 0 0 "[ . 1 . 2]" 1
111 1 8 ILE H 1 11 LEU MD1 3.107 . 4.314 4.201 3.974 4.318 0.004 14 0 "[ . 1 . 2]" 1
112 1 8 ILE HA 1 8 ILE MD 2.358 . 3.053 1.896 1.882 1.920 . 0 0 "[ . 1 . 2]" 1
113 1 8 ILE HA 1 8 ILE HG12 2.268 . 2.911 2.824 2.792 2.839 . 0 0 "[ . 1 . 2]" 1
114 1 8 ILE HA 1 8 ILE MG 2.002 . 2.503 2.551 2.540 2.560 0.057 2 0 "[ . 1 . 2]" 1
115 1 8 ILE HA 1 10 LYS H 3.003 . 4.130 3.853 3.770 4.015 . 0 0 "[ . 1 . 2]" 1
116 1 8 ILE HA 1 11 LEU H 2.483 . 3.254 2.900 2.832 3.025 . 0 0 "[ . 1 . 2]" 1
117 1 8 ILE HA 1 11 LEU HB2 2.248 . 2.880 2.123 1.965 2.235 . 0 0 "[ . 1 . 2]" 1
118 1 8 ILE HA 1 11 LEU MD1 2.398 . 3.117 2.397 2.191 2.756 . 0 0 "[ . 1 . 2]" 1
119 1 8 ILE HA 1 11 LEU HG 2.868 . 3.896 3.282 3.090 3.755 . 0 0 "[ . 1 . 2]" 1
120 1 8 ILE HA 1 12 LEU H 2.918 . 3.983 3.148 2.987 3.224 . 0 0 "[ . 1 . 2]" 1
121 1 8 ILE HA 1 12 LEU HG 3.181 . 4.446 3.803 3.414 3.983 . 0 0 "[ . 1 . 2]" 1
122 1 8 ILE HB 1 8 ILE HG12 2.493 . 3.270 2.465 2.458 2.476 . 0 0 "[ . 1 . 2]" 1
123 1 8 ILE HB 1 8 ILE HG13 2.135 . 2.705 2.448 2.438 2.457 . 0 0 "[ . 1 . 2]" 1
124 1 8 ILE HB 1 8 ILE MG 1.925 . 2.388 2.125 2.121 2.127 . 0 0 "[ . 1 . 2]" 1
125 1 8 ILE HB 1 9 LYS H 2.174 . 2.765 2.795 2.748 2.820 0.055 2 0 "[ . 1 . 2]" 1
126 1 8 ILE HB 1 13 LYS QE 3.202 . 4.171 3.929 3.293 4.183 0.012 9 0 "[ . 1 . 2]" 1
127 1 8 ILE MD 1 8 ILE HG12 2.104 . 2.657 2.119 2.117 2.120 . 0 0 "[ . 1 . 2]" 1
128 1 8 ILE MD 1 8 ILE HG13 2.064 . 2.596 2.024 1.996 2.053 . 0 0 "[ . 1 . 2]" 1
129 1 8 ILE MD 1 12 LEU HG 2.126 . 2.691 2.034 1.971 2.043 . 0 0 "[ . 1 . 2]" 1
130 1 8 ILE MD 1 12 LEU H 2.587 . 3.424 3.439 3.409 3.458 0.034 6 0 "[ . 1 . 2]" 1
131 1 8 ILE MD 1 12 LEU HG 2.074 . 2.612 2.590 2.328 2.638 0.026 9 0 "[ . 1 . 2]" 1
132 1 8 ILE MD 1 13 LYS H 3.117 . 4.331 3.612 3.435 4.195 . 0 0 "[ . 1 . 2]" 1
133 1 8 ILE MG 1 9 LYS H 2.422 . 3.155 3.191 3.169 3.208 0.053 10 0 "[ . 1 . 2]" 1
134 1 8 ILE MG 1 12 LEU H 3.013 . 4.148 2.551 2.417 2.843 . 0 0 "[ . 1 . 2]" 1
135 1 8 ILE MG 1 12 LEU HG 2.509 . 3.296 1.857 1.762 2.073 . 0 0 "[ . 1 . 2]" 1
136 1 8 ILE MG 1 13 LYS H 2.178 . 2.771 1.908 1.811 2.174 . 0 0 "[ . 1 . 2]" 1
137 1 9 LYS H 1 9 LYS HB2 2.101 . 2.653 2.326 2.229 2.372 . 0 0 "[ . 1 . 2]" 1
138 1 9 LYS H 1 9 LYS HB3 2.209 . 2.819 2.737 2.686 2.832 0.013 19 0 "[ . 1 . 2]" 1
139 1 9 LYS H 1 10 LYS H 2.184 . 2.780 2.807 2.762 2.838 0.058 15 0 "[ . 1 . 2]" 1
140 1 9 LYS HA 1 9 LYS HG2 2.541 . 3.348 2.511 2.305 2.667 . 0 0 "[ . 1 . 2]" 1
141 1 9 LYS HA 1 9 LYS HG3 2.416 . 3.146 2.988 2.728 3.203 0.057 6 0 "[ . 1 . 2]" 1
142 1 9 LYS HB2 1 13 LYS QE 3.292 . 4.647 2.312 2.151 2.454 . 0 0 "[ . 1 . 2]" 1
143 1 9 LYS HB3 1 10 LYS H 2.471 . 3.234 2.781 2.700 2.864 . 0 0 "[ . 1 . 2]" 1
144 1 9 LYS HB3 1 13 LYS QE 3.223 . 4.253 3.767 3.562 3.912 . 0 0 "[ . 1 . 2]" 1
145 1 9 LYS HG2 1 13 LYS QE 2.686 . 3.588 3.451 3.197 3.550 . 0 0 "[ . 1 . 2]" 1
146 1 9 LYS HG2 1 13 LYS QE 2.794 . 3.770 2.701 2.423 3.066 . 0 0 "[ . 1 . 2]" 1
147 1 9 LYS HG2 1 13 LYS HE2 2.620 . 3.478 2.809 2.463 3.307 . 0 0 "[ . 1 . 2]" 1
148 1 9 LYS HG3 1 13 LYS QE 2.592 . 3.432 2.583 2.047 2.798 . 0 0 "[ . 1 . 2]" 1
149 1 10 LYS H 1 10 LYS HG2 2.846 . 3.858 3.673 3.478 3.770 . 0 0 "[ . 1 . 2]" 1
150 1 10 LYS H 1 10 LYS HG3 2.536 . 3.340 2.485 2.250 2.599 . 0 0 "[ . 1 . 2]" 1
151 1 10 LYS H 1 11 LEU H 2.115 . 2.674 2.243 2.213 2.280 . 0 0 "[ . 1 . 2]" 1
152 1 10 LYS H 1 12 LEU H 3.222 . 4.520 4.551 4.539 4.571 0.051 6 0 "[ . 1 . 2]" 1
153 1 10 LYS HA 1 10 LYS HG2 2.489 . 3.263 2.583 2.532 2.681 . 0 0 "[ . 1 . 2]" 1
154 1 10 LYS HA 1 10 LYS HG3 2.643 . 3.516 3.079 3.010 3.177 . 0 0 "[ . 1 . 2]" 1
155 1 11 LEU H 1 11 LEU HB2 2.319 . 2.991 2.386 2.319 2.438 . 0 0 "[ . 1 . 2]" 1
156 1 11 LEU H 1 11 LEU QD 2.738 . 3.675 3.256 3.193 3.373 . 0 0 "[ . 1 . 2]" 1
157 1 11 LEU H 1 11 LEU HG 2.265 . 2.907 2.600 2.470 2.857 . 0 0 "[ . 1 . 2]" 1
158 1 11 LEU H 1 12 LEU H 2.192 . 2.793 2.787 2.721 2.827 0.034 19 0 "[ . 1 . 2]" 1
159 1 11 LEU HA 1 11 LEU MD2 1.939 . 2.409 2.013 1.968 2.062 . 0 0 "[ . 1 . 2]" 1
160 1 11 LEU HB2 1 12 LEU H 2.575 . 3.404 2.124 2.055 2.203 . 0 0 "[ . 1 . 2]" 1
161 1 11 LEU HB3 1 11 LEU QD 2.248 . 2.880 2.113 2.108 2.120 . 0 0 "[ . 1 . 2]" 1
162 1 11 LEU HB3 1 12 LEU H 2.419 . 3.150 2.980 2.856 3.049 . 0 0 "[ . 1 . 2]" 1
163 1 11 LEU QD 1 11 LEU HG 2.092 . 2.639 1.895 1.894 1.896 . 0 0 "[ . 1 . 2]" 1
164 1 12 LEU H 1 12 LEU HG 2.121 . 2.684 2.213 1.950 2.280 . 0 0 "[ . 1 . 2]" 1
165 1 12 LEU H 1 13 LYS H 2.276 . 2.923 2.539 2.401 2.850 . 0 0 "[ . 1 . 2]" 1
166 1 12 LEU HA 1 12 LEU HB2 2.148 . 2.724 2.543 2.499 2.634 . 0 0 "[ . 1 . 2]" 1
167 1 12 LEU HA 1 12 LEU HB3 2.350 . 3.040 2.297 2.240 2.319 . 0 0 "[ . 1 . 2]" 1
168 1 12 LEU HB2 1 13 LYS H 2.422 . 3.155 2.732 1.884 2.963 . 0 0 "[ . 1 . 2]" 1
169 1 12 LEU HG 1 13 LYS H 2.321 . 2.994 1.715 1.620 3.032 0.038 8 0 "[ . 1 . 2]" 1
170 1 13 LYS H 1 13 LYS HA 2.032 . 2.548 2.291 2.266 2.676 0.128 8 0 "[ . 1 . 2]" 1
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