NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632467 |
6hng   |
34315 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6hng
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 135
_Distance_constraint_stats_list.Viol_count 215
_Distance_constraint_stats_list.Viol_total 357.219
_Distance_constraint_stats_list.Viol_max 0.344
_Distance_constraint_stats_list.Viol_rms 0.0322
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.0831
_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 LYS 0.086 0.051 20 0 "[ . 1 . 2]"
1 2 LEU 0.753 0.138 14 0 "[ . 1 . 2]"
1 3 LEU 7.659 0.344 2 0 "[ . 1 . 2]"
1 4 LYS 4.189 0.303 12 0 "[ . 1 . 2]"
1 5 LEU 4.596 0.290 15 0 "[ . 1 . 2]"
1 6 LEU 3.665 0.157 3 0 "[ . 1 . 2]"
1 7 LYS 2.110 0.225 20 0 "[ . 1 . 2]"
1 8 LYS 3.522 0.225 20 0 "[ . 1 . 2]"
1 9 LEU 2.120 0.247 19 0 "[ . 1 . 2]"
1 10 LEU 0.692 0.134 3 0 "[ . 1 . 2]"
1 11 LYS 1.176 0.247 19 0 "[ . 1 . 2]"
1 12 LEU 0.092 0.035 9 0 "[ . 1 . 2]"
1 13 LEU 0.444 0.136 3 0 "[ . 1 . 2]"
1 14 LYS 0.230 0.041 19 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 LYS HA 1 3 LEU H . . 5.500 3.885 3.399 4.672 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 4 LYS H . . 5.500 4.901 3.857 5.551 0.051 20 0 "[ . 1 . 2]" 1
3 1 1 LYS QB 1 3 LEU H . . 5.340 4.179 2.540 5.351 0.011 19 0 "[ . 1 . 2]" 1
4 1 2 LEU HA 1 2 LEU MD1 . . 4.250 3.408 1.996 4.077 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU HA 1 2 LEU QD . . 3.420 2.126 1.948 3.367 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU HA 1 4 LYS H . . 5.500 4.074 3.841 4.807 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU HA 1 5 LEU H . . 4.800 3.520 3.050 3.988 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU HA 1 5 LEU QB . . 4.090 3.214 2.204 4.155 0.065 19 0 "[ . 1 . 2]" 1
9 1 2 LEU HA 1 6 LEU H . . 5.500 5.320 4.839 5.638 0.138 14 0 "[ . 1 . 2]" 1
10 1 3 LEU H 1 3 LEU QB . . 3.280 2.589 2.122 3.155 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU H 1 3 LEU HG . . 3.780 3.240 2.095 4.124 0.344 2 0 "[ . 1 . 2]" 1
12 1 3 LEU H 1 4 LYS H . . 4.090 2.020 1.716 2.355 . 0 0 "[ . 1 . 2]" 1
13 1 3 LEU H 1 4 LYS QB . . 5.430 3.844 3.533 4.295 . 0 0 "[ . 1 . 2]" 1
14 1 3 LEU H 1 5 LEU H . . 3.230 3.383 3.011 3.520 0.290 15 0 "[ . 1 . 2]" 1
15 1 3 LEU HA 1 3 LEU QD . . 3.990 2.610 2.153 3.394 . 0 0 "[ . 1 . 2]" 1
16 1 3 LEU HA 1 3 LEU HG . . 3.850 3.416 3.258 3.716 . 0 0 "[ . 1 . 2]" 1
17 1 3 LEU HA 1 5 LEU H . . 5.290 3.868 3.776 4.127 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU HA 1 6 LEU H . . 4.480 3.477 3.174 3.830 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU HA 1 7 LYS H . . 5.500 5.405 4.980 5.580 0.080 2 0 "[ . 1 . 2]" 1
20 1 3 LEU QB 1 3 LEU QD . . 2.810 1.937 1.887 1.956 . 0 0 "[ . 1 . 2]" 1
21 1 3 LEU QB 1 4 LYS H . . 4.170 3.067 2.452 3.852 . 0 0 "[ . 1 . 2]" 1
22 1 3 LEU HG 1 4 LYS H . . 3.620 3.385 2.344 3.923 0.303 12 0 "[ . 1 . 2]" 1
23 1 4 LYS H 1 4 LYS QB . . 3.410 2.238 2.186 2.562 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS H 1 4 LYS HG2 . . 5.310 4.304 2.010 4.599 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS H 1 4 LYS HG3 . . 5.310 4.298 2.542 4.515 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS H 1 5 LEU H . . 3.650 2.515 2.355 2.619 . 0 0 "[ . 1 . 2]" 1
27 1 4 LYS H 1 6 LEU H . . 5.000 4.117 3.945 4.297 . 0 0 "[ . 1 . 2]" 1
28 1 4 LYS HA 1 4 LYS QG . . 3.310 2.664 2.279 3.362 0.052 19 0 "[ . 1 . 2]" 1
29 1 4 LYS HA 1 6 LEU H . . 3.600 3.695 3.655 3.757 0.157 3 0 "[ . 1 . 2]" 1
30 1 4 LYS HA 1 7 LYS H . . 4.750 3.239 2.996 3.413 . 0 0 "[ . 1 . 2]" 1
31 1 4 LYS HA 1 7 LYS HB2 . . 4.190 3.215 2.840 3.619 . 0 0 "[ . 1 . 2]" 1
32 1 4 LYS HA 1 7 LYS QD . . 2.850 2.543 2.274 2.860 0.010 17 0 "[ . 1 . 2]" 1
33 1 4 LYS HA 1 8 LYS H . . 4.540 4.528 4.022 4.636 0.096 19 0 "[ . 1 . 2]" 1
34 1 4 LYS QB 1 5 LEU H . . 3.530 3.033 2.889 3.627 0.097 19 0 "[ . 1 . 2]" 1
35 1 4 LYS QG 1 5 LEU H . . 5.340 3.875 2.422 4.379 . 0 0 "[ . 1 . 2]" 1
36 1 4 LYS QG 1 8 LYS H . . 5.210 4.194 3.853 5.366 0.156 5 0 "[ . 1 . 2]" 1
37 1 5 LEU H 1 5 LEU HB2 . . 3.860 2.535 2.235 3.579 . 0 0 "[ . 1 . 2]" 1
38 1 5 LEU H 1 5 LEU QB . . 3.160 2.274 2.174 2.472 . 0 0 "[ . 1 . 2]" 1
39 1 5 LEU H 1 5 LEU HB3 . . 3.860 2.964 2.339 3.616 . 0 0 "[ . 1 . 2]" 1
40 1 5 LEU H 1 6 LEU H . . 3.540 2.598 2.547 2.632 . 0 0 "[ . 1 . 2]" 1
41 1 5 LEU H 1 6 LEU HA . . 5.140 5.194 5.156 5.232 0.092 5 0 "[ . 1 . 2]" 1
42 1 5 LEU H 1 7 LYS H . . 5.290 4.190 4.090 4.264 . 0 0 "[ . 1 . 2]" 1
43 1 5 LEU HA 1 5 LEU QD . . 3.760 2.260 1.946 3.396 . 0 0 "[ . 1 . 2]" 1
44 1 5 LEU HA 1 7 LYS H . . 5.500 4.012 3.758 4.222 . 0 0 "[ . 1 . 2]" 1
45 1 5 LEU HA 1 8 LYS H . . 4.380 3.089 2.932 3.299 . 0 0 "[ . 1 . 2]" 1
46 1 5 LEU HA 1 8 LYS QB . . 3.340 2.294 2.147 2.579 . 0 0 "[ . 1 . 2]" 1
47 1 5 LEU QB 1 5 LEU QD . . 2.710 1.952 1.934 2.074 . 0 0 "[ . 1 . 2]" 1
48 1 5 LEU QB 1 6 LEU H . . 3.720 3.028 2.900 3.746 0.026 16 0 "[ . 1 . 2]" 1
49 1 5 LEU QD 1 8 LYS QB . . 5.440 2.947 2.242 4.456 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU H 1 6 LEU QB . . 3.310 2.476 2.452 2.499 . 0 0 "[ . 1 . 2]" 1
51 1 6 LEU H 1 6 LEU HG . . 3.150 2.129 2.055 2.265 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU H 1 7 LYS H . . 3.560 2.505 2.341 2.569 . 0 0 "[ . 1 . 2]" 1
53 1 6 LEU H 1 7 LYS HA . . 5.500 5.195 5.060 5.258 . 0 0 "[ . 1 . 2]" 1
54 1 6 LEU H 1 8 LYS H . . 4.930 3.914 3.726 4.034 . 0 0 "[ . 1 . 2]" 1
55 1 6 LEU HA 1 6 LEU QB . . 2.510 2.355 2.345 2.365 . 0 0 "[ . 1 . 2]" 1
56 1 6 LEU HA 1 6 LEU HB3 . . 3.000 2.452 2.439 2.464 . 0 0 "[ . 1 . 2]" 1
57 1 6 LEU HA 1 6 LEU MD1 . . 4.000 3.847 3.807 3.868 . 0 0 "[ . 1 . 2]" 1
58 1 6 LEU HA 1 6 LEU MD2 . . 2.670 2.075 2.035 2.092 . 0 0 "[ . 1 . 2]" 1
59 1 6 LEU QB 1 7 LYS H . . 4.160 2.863 2.767 3.020 . 0 0 "[ . 1 . 2]" 1
60 1 7 LYS H 1 7 LYS HB2 . . 3.510 2.375 2.294 2.526 . 0 0 "[ . 1 . 2]" 1
61 1 7 LYS H 1 7 LYS HB3 . . 3.700 3.581 3.565 3.614 . 0 0 "[ . 1 . 2]" 1
62 1 7 LYS H 1 7 LYS QD . . 3.420 2.718 2.222 3.512 0.092 9 0 "[ . 1 . 2]" 1
63 1 7 LYS H 1 7 LYS QG . . 4.690 3.046 1.995 3.669 . 0 0 "[ . 1 . 2]" 1
64 1 7 LYS H 1 8 LYS H . . 3.740 2.356 2.131 2.480 . 0 0 "[ . 1 . 2]" 1
65 1 7 LYS HA 1 7 LYS QG . . 3.850 2.449 2.372 2.581 . 0 0 "[ . 1 . 2]" 1
66 1 7 LYS HA 1 9 LEU H . . 5.090 4.050 3.826 4.294 . 0 0 "[ . 1 . 2]" 1
67 1 7 LYS HA 1 10 LEU H . . 4.500 3.137 2.971 3.297 . 0 0 "[ . 1 . 2]" 1
68 1 7 LYS HA 1 10 LEU QB . . 3.860 2.319 2.219 2.580 . 0 0 "[ . 1 . 2]" 1
69 1 7 LYS HA 1 10 LEU QD . . 4.550 3.077 2.990 3.260 . 0 0 "[ . 1 . 2]" 1
70 1 7 LYS HA 1 11 LYS H . . 5.220 4.544 4.076 5.210 . 0 0 "[ . 1 . 2]" 1
71 1 7 LYS HB2 1 8 LYS H . . 3.920 2.855 2.474 3.092 . 0 0 "[ . 1 . 2]" 1
72 1 7 LYS HB3 1 8 LYS H . . 4.240 3.760 3.636 3.833 . 0 0 "[ . 1 . 2]" 1
73 1 7 LYS QD 1 8 LYS H . . 4.180 4.231 4.113 4.405 0.225 20 0 "[ . 1 . 2]" 1
74 1 7 LYS QG 1 8 LYS H . . 5.500 4.422 3.819 4.736 . 0 0 "[ . 1 . 2]" 1
75 1 8 LYS H 1 8 LYS QB . . 3.300 2.211 2.185 2.360 . 0 0 "[ . 1 . 2]" 1
76 1 8 LYS H 1 8 LYS QG . . 4.360 3.867 2.222 3.998 . 0 0 "[ . 1 . 2]" 1
77 1 8 LYS H 1 9 LEU H . . 3.550 2.596 2.471 2.783 . 0 0 "[ . 1 . 2]" 1
78 1 8 LYS H 1 10 LEU H . . 4.960 3.898 3.798 4.072 . 0 0 "[ . 1 . 2]" 1
79 1 8 LYS HA 1 9 LEU H . . 3.480 3.527 3.505 3.558 0.078 2 0 "[ . 1 . 2]" 1
80 1 8 LYS HA 1 10 LEU H . . 5.500 4.126 3.926 4.424 . 0 0 "[ . 1 . 2]" 1
81 1 8 LYS HA 1 11 LYS QD . . 3.460 3.142 2.416 3.522 0.062 6 0 "[ . 1 . 2]" 1
82 1 8 LYS QB 1 9 LEU H . . 3.650 2.900 2.717 3.011 . 0 0 "[ . 1 . 2]" 1
83 1 8 LYS QB 1 10 LEU H . . 5.500 4.685 4.549 4.826 . 0 0 "[ . 1 . 2]" 1
84 1 8 LYS QE 1 8 LYS QG . . 2.530 2.279 2.112 2.365 . 0 0 "[ . 1 . 2]" 1
85 1 8 LYS QG 1 9 LEU H . . 5.340 3.848 3.675 4.271 . 0 0 "[ . 1 . 2]" 1
86 1 8 LYS QG 1 11 LYS H . . 5.340 5.312 5.103 5.454 0.114 9 0 "[ . 1 . 2]" 1
87 1 8 LYS QG 1 11 LYS QE . . 5.340 4.133 2.571 5.357 0.017 13 0 "[ . 1 . 2]" 1
88 1 8 LYS QG 1 12 LEU QD . . 5.280 4.204 3.493 5.315 0.035 9 0 "[ . 1 . 2]" 1
89 1 9 LEU H 1 9 LEU HB2 . . 3.620 2.377 2.315 2.436 . 0 0 "[ . 1 . 2]" 1
90 1 9 LEU H 1 9 LEU HG . . 3.510 2.580 2.433 2.759 . 0 0 "[ . 1 . 2]" 1
91 1 9 LEU H 1 10 LEU H . . 3.810 2.320 2.204 2.478 . 0 0 "[ . 1 . 2]" 1
92 1 9 LEU H 1 10 LEU QB . . 5.340 3.995 3.866 4.198 . 0 0 "[ . 1 . 2]" 1
93 1 9 LEU H 1 11 LYS H . . 4.900 4.251 3.960 4.468 . 0 0 "[ . 1 . 2]" 1
94 1 9 LEU H 1 11 LYS HG2 . . 5.500 4.688 4.292 5.747 0.247 19 0 "[ . 1 . 2]" 1
95 1 9 LEU HA 1 9 LEU QB . . 2.520 2.401 2.387 2.431 . 0 0 "[ . 1 . 2]" 1
96 1 9 LEU HA 1 9 LEU HG . . 2.900 2.944 2.860 2.988 0.088 8 0 "[ . 1 . 2]" 1
97 1 9 LEU HA 1 11 LYS H . . 5.500 4.103 3.629 4.569 . 0 0 "[ . 1 . 2]" 1
98 1 9 LEU HA 1 12 LEU H . . 4.230 3.669 3.328 3.950 . 0 0 "[ . 1 . 2]" 1
99 1 9 LEU QB 1 10 LEU H . . 4.260 3.116 2.854 3.273 . 0 0 "[ . 1 . 2]" 1
100 1 10 LEU H 1 10 LEU QB . . 3.040 2.171 2.148 2.222 . 0 0 "[ . 1 . 2]" 1
101 1 10 LEU H 1 10 LEU MD1 . . 5.100 4.237 4.191 4.289 . 0 0 "[ . 1 . 2]" 1
102 1 10 LEU H 1 10 LEU QD . . 4.380 3.660 3.599 3.729 . 0 0 "[ . 1 . 2]" 1
103 1 10 LEU H 1 10 LEU MD2 . . 5.100 4.006 3.866 4.179 . 0 0 "[ . 1 . 2]" 1
104 1 10 LEU H 1 11 LYS H . . 3.830 2.587 2.479 2.700 . 0 0 "[ . 1 . 2]" 1
105 1 10 LEU H 1 11 LYS QB . . 5.410 4.749 4.615 4.896 . 0 0 "[ . 1 . 2]" 1
106 1 10 LEU H 1 12 LEU H . . 5.020 4.044 3.637 4.239 . 0 0 "[ . 1 . 2]" 1
107 1 10 LEU HA 1 10 LEU QD . . 3.650 2.992 2.186 3.154 . 0 0 "[ . 1 . 2]" 1
108 1 10 LEU HA 1 13 LEU H . . 4.500 3.629 3.108 3.938 . 0 0 "[ . 1 . 2]" 1
109 1 10 LEU HA 1 13 LEU QB . . 5.340 3.470 2.550 4.108 . 0 0 "[ . 1 . 2]" 1
110 1 10 LEU HA 1 13 LEU HG . . 5.500 4.848 2.851 5.572 0.072 14 0 "[ . 1 . 2]" 1
111 1 10 LEU HA 1 14 LYS H . . 4.660 4.392 3.674 4.679 0.019 20 0 "[ . 1 . 2]" 1
112 1 10 LEU HA 1 14 LYS QG . . 4.330 4.105 3.652 4.364 0.034 17 0 "[ . 1 . 2]" 1
113 1 10 LEU QB 1 11 LYS H . . 3.760 2.825 2.550 2.982 . 0 0 "[ . 1 . 2]" 1
114 1 10 LEU QD 1 11 LYS HA . . 3.880 2.833 2.522 4.014 0.134 3 0 "[ . 1 . 2]" 1
115 1 11 LYS H 1 11 LYS QB . . 3.250 2.511 2.437 2.644 . 0 0 "[ . 1 . 2]" 1
116 1 11 LYS H 1 11 LYS HG2 . . 4.250 2.036 1.946 2.638 . 0 0 "[ . 1 . 2]" 1
117 1 11 LYS H 1 11 LYS HG3 . . 4.510 3.183 1.970 3.416 . 0 0 "[ . 1 . 2]" 1
118 1 11 LYS H 1 12 LEU H . . 3.760 2.668 2.573 2.713 . 0 0 "[ . 1 . 2]" 1
119 1 11 LYS H 1 12 LEU HA . . 5.500 5.218 5.164 5.289 . 0 0 "[ . 1 . 2]" 1
120 1 11 LYS H 1 13 LEU H . . 5.220 4.302 4.128 4.432 . 0 0 "[ . 1 . 2]" 1
121 1 11 LYS HA 1 14 LYS H . . 4.350 3.232 2.813 4.391 0.041 19 0 "[ . 1 . 2]" 1
122 1 11 LYS QB 1 12 LEU H . . 3.860 3.816 3.521 3.869 0.009 18 0 "[ . 1 . 2]" 1
123 1 11 LYS HG2 1 12 LEU H . . 5.340 3.271 2.965 4.825 . 0 0 "[ . 1 . 2]" 1
124 1 12 LEU H 1 12 LEU QB . . 3.330 2.411 2.175 2.535 . 0 0 "[ . 1 . 2]" 1
125 1 12 LEU H 1 13 LEU H . . 3.670 2.388 1.817 2.521 . 0 0 "[ . 1 . 2]" 1
126 1 12 LEU H 1 14 LYS H . . 5.320 3.750 3.008 3.933 . 0 0 "[ . 1 . 2]" 1
127 1 12 LEU HA 1 12 LEU QD . . 3.470 2.084 1.951 2.122 . 0 0 "[ . 1 . 2]" 1
128 1 12 LEU QB 1 13 LEU H . . 3.810 3.148 2.813 3.417 . 0 0 "[ . 1 . 2]" 1
129 1 13 LEU H 1 13 LEU QB . . 3.670 2.504 2.212 2.656 . 0 0 "[ . 1 . 2]" 1
130 1 13 LEU H 1 13 LEU MD1 . . 4.510 3.974 2.415 4.422 . 0 0 "[ . 1 . 2]" 1
131 1 13 LEU H 1 13 LEU MD2 . . 4.280 3.845 2.484 4.416 0.136 3 0 "[ . 1 . 2]" 1
132 1 13 LEU H 1 14 LYS H . . 3.760 1.976 1.766 2.474 . 0 0 "[ . 1 . 2]" 1
133 1 13 LEU QB 1 14 LYS H . . 3.810 3.126 2.647 3.438 . 0 0 "[ . 1 . 2]" 1
134 1 14 LYS H 1 14 LYS QB . . 3.530 2.645 2.427 3.179 . 0 0 "[ . 1 . 2]" 1
135 1 14 LYS H 1 14 LYS HG3 . . 4.500 3.462 2.479 4.262 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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