NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
591245 |
2mzk   |
25490 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mzk
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 140
_Distance_constraint_stats_list.Viol_count 217
_Distance_constraint_stats_list.Viol_total 409.655
_Distance_constraint_stats_list.Viol_max 1.637
_Distance_constraint_stats_list.Viol_rms 0.1395
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0293
_Distance_constraint_stats_list.Viol_average_violations_only 0.1888
_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 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 GLU 0.000 0.000 . 0 "[ . 1]"
1 3 CGU 0.000 0.000 . 0 "[ . 1]"
1 4 CGU 13.841 1.637 3 10 [**+****-**]
1 5 LEU 0.138 0.030 2 0 "[ . 1]"
1 6 ALA 0.100 0.030 2 0 "[ . 1]"
1 7 CGU 20.473 1.637 3 10 [-*+*******]
1 8 LYS 8.032 0.923 7 9 [-*****+**1]
1 9 ALA 3.995 0.569 4 2 "[ +. - 1]"
1 10 HYP 0.000 0.000 . 0 "[ . 1]"
1 11 CGU 6.794 0.546 10 4 "[**- . +]"
1 12 PHE 12.753 0.569 4 6 "[**-+. * *]"
1 13 ALA 0.634 0.100 3 0 "[ . 1]"
1 14 ARG 0.596 0.064 2 0 "[ . 1]"
1 15 CGU 2.191 0.170 2 0 "[ . 1]"
1 16 LEU 3.478 0.360 6 0 "[ . 1]"
1 17 ALA 2.038 0.360 6 0 "[ . 1]"
1 18 ASN 0.984 0.086 9 0 "[ . 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 1 GLY HA2 1 2 GLU H 4.000 . 5.700 2.681 2.196 3.252 . 0 0 "[ . 1]" 1
2 1 1 GLY HA3 1 2 GLU H 3.500 3.000 4.000 3.453 3.187 3.591 . 0 0 "[ . 1]" 1
3 1 2 GLU H 1 2 GLU HA 2.500 . 3.000 2.942 2.797 2.993 . 0 0 "[ . 1]" 1
4 1 2 GLU H 1 2 GLU QB 3.500 . 5.000 2.519 2.273 2.888 . 0 0 "[ . 1]" 1
5 1 2 GLU HA 1 2 GLU QB 2.500 . 3.000 2.325 2.200 2.440 . 0 0 "[ . 1]" 1
6 1 2 GLU HA 1 2 GLU HG2 3.500 . 4.000 3.240 2.418 3.753 . 0 0 "[ . 1]" 1
7 1 2 GLU HA 1 2 GLU HG3 3.500 . 4.000 3.170 2.389 3.766 . 0 0 "[ . 1]" 1
8 1 2 GLU HA 1 5 LEU H 3.500 3.000 4.000 3.560 3.342 3.955 . 0 0 "[ . 1]" 1
9 1 2 GLU HA 1 5 LEU MD1 2.500 . 4.000 2.682 2.100 3.031 . 0 0 "[ . 1]" 1
10 1 2 GLU HA 1 5 LEU HG 4.000 . 5.700 3.373 2.690 4.081 . 0 0 "[ . 1]" 1
11 1 3 CGU HA 1 3 CGU HB2 2.500 . 3.000 2.938 2.928 2.951 . 0 0 "[ . 1]" 1
12 1 3 CGU HA 1 3 CGU HG 4.000 . 5.700 2.535 2.478 2.580 . 0 0 "[ . 1]" 1
13 1 3 CGU HA 1 6 ALA H 4.000 . 5.700 3.385 3.156 3.590 . 0 0 "[ . 1]" 1
14 1 3 CGU HB2 1 3 CGU HG 2.500 . 3.000 2.473 2.462 2.495 . 0 0 "[ . 1]" 1
15 1 3 CGU HG 1 7 CGU HG 2.500 . 3.000 2.427 2.200 2.988 . 0 0 "[ . 1]" 1
16 1 4 CGU HA 1 4 CGU HB2 2.500 . 3.000 2.763 2.748 2.780 . 0 0 "[ . 1]" 1
17 1 4 CGU HA 1 4 CGU HG 3.000 2.300 3.500 2.846 2.459 3.667 0.167 7 0 "[ . 1]" 1
18 1 4 CGU HA 1 5 LEU H 3.500 3.000 4.000 3.554 3.517 3.577 . 0 0 "[ . 1]" 1
19 1 4 CGU HA 1 7 CGU HB2 2.500 . 3.000 4.316 4.031 4.637 1.637 3 10 [**+****-**] 1
20 1 4 CGU HB2 1 4 CGU HG 2.500 . 3.000 2.867 2.482 3.033 0.033 9 0 "[ . 1]" 1
21 1 4 CGU HB2 1 5 LEU H 3.500 3.000 4.000 3.115 3.036 3.284 . 0 0 "[ . 1]" 1
22 1 5 LEU H 1 5 LEU HA 2.500 . 3.000 2.883 2.825 2.923 . 0 0 "[ . 1]" 1
23 1 5 LEU H 1 5 LEU QB 2.500 . 4.000 2.598 2.531 2.654 . 0 0 "[ . 1]" 1
24 1 5 LEU H 1 5 LEU MD2 4.000 . 5.700 3.076 2.765 3.305 . 0 0 "[ . 1]" 1
25 1 5 LEU H 1 5 LEU HG 2.500 . 3.000 1.869 1.791 2.041 0.009 2 0 "[ . 1]" 1
26 1 5 LEU H 1 6 ALA H 2.500 . 3.000 2.622 2.496 2.774 . 0 0 "[ . 1]" 1
27 1 5 LEU HA 1 5 LEU QB 2.500 . 4.000 2.319 2.297 2.330 . 0 0 "[ . 1]" 1
28 1 5 LEU HA 1 5 LEU MD2 2.500 . 4.000 2.165 2.092 2.218 . 0 0 "[ . 1]" 1
29 1 5 LEU HA 1 5 LEU HG 3.500 . 4.000 3.113 3.033 3.282 . 0 0 "[ . 1]" 1
30 1 5 LEU HA 1 8 LYS H 3.500 3.000 4.000 3.742 3.439 4.020 0.020 8 0 "[ . 1]" 1
31 1 5 LEU QB 1 5 LEU MD2 2.500 . 4.000 2.183 2.139 2.291 . 0 0 "[ . 1]" 1
32 1 5 LEU QB 1 6 ALA H 4.000 . 5.700 2.590 2.188 2.773 . 0 0 "[ . 1]" 1
33 1 5 LEU HG 1 6 ALA H 3.500 2.800 4.000 3.978 3.879 4.030 0.030 2 0 "[ . 1]" 1
34 1 6 ALA H 1 6 ALA HA 2.500 . 3.000 2.909 2.828 2.952 . 0 0 "[ . 1]" 1
35 1 6 ALA H 1 6 ALA MB 2.500 . 4.000 2.209 2.053 2.292 . 0 0 "[ . 1]" 1
36 1 6 ALA H 1 8 LYS H 4.000 3.500 4.500 4.008 3.669 4.378 . 0 0 "[ . 1]" 1
37 1 6 ALA HA 1 9 ALA H 3.500 3.000 4.000 3.787 3.356 4.007 0.007 1 0 "[ . 1]" 1
38 1 7 CGU HA 1 7 CGU HB2 2.500 . 3.000 2.543 2.492 2.622 . 0 0 "[ . 1]" 1
39 1 7 CGU HA 1 7 CGU HG 2.500 . 3.000 2.864 2.653 3.007 0.007 7 0 "[ . 1]" 1
40 1 7 CGU HA 1 8 LYS H 3.500 3.000 4.000 3.530 3.492 3.572 . 0 0 "[ . 1]" 1
41 1 7 CGU HB2 1 7 CGU HG 2.500 . 3.000 3.033 3.022 3.035 0.035 3 0 "[ . 1]" 1
42 1 7 CGU HB2 1 8 LYS H 2.500 . 3.000 3.697 3.470 3.923 0.923 7 9 [-*****+**1] 1
43 1 7 CGU HB2 1 8 LYS HA 4.000 . 5.700 4.440 4.192 4.604 . 0 0 "[ . 1]" 1
44 1 8 LYS H 1 8 LYS HA 2.500 . 3.000 2.962 2.901 2.986 . 0 0 "[ . 1]" 1
45 1 8 LYS H 1 8 LYS HD2 3.000 2.300 3.500 2.508 2.258 2.904 0.042 10 0 "[ . 1]" 1
46 1 8 LYS H 1 8 LYS HD3 3.000 2.300 3.500 2.963 2.587 3.495 . 0 0 "[ . 1]" 1
47 1 8 LYS H 1 8 LYS HG2 4.000 . 5.700 3.989 1.752 4.386 0.048 4 0 "[ . 1]" 1
48 1 8 LYS H 1 8 LYS HG3 4.000 . 5.700 3.938 3.370 4.168 . 0 0 "[ . 1]" 1
49 1 8 LYS H 1 9 ALA H 2.500 . 3.000 2.511 2.237 2.796 . 0 0 "[ . 1]" 1
50 1 8 LYS HA 1 8 LYS HD2 3.500 2.800 4.000 3.065 2.685 4.056 0.115 4 0 "[ . 1]" 1
51 1 8 LYS HA 1 8 LYS HD3 3.500 2.800 4.000 3.915 3.649 4.079 0.079 4 0 "[ . 1]" 1
52 1 8 LYS HA 1 8 LYS HG2 3.000 2.300 3.500 3.506 3.384 3.554 0.054 3 0 "[ . 1]" 1
53 1 8 LYS HA 1 8 LYS HG3 3.500 . 4.000 2.780 2.202 4.153 0.153 10 0 "[ . 1]" 1
54 1 8 LYS HA 1 9 ALA H 3.500 3.000 4.000 3.352 2.965 3.592 0.035 6 0 "[ . 1]" 1
55 1 9 ALA H 1 9 ALA HA 2.500 . 3.000 2.660 2.356 3.001 0.001 5 0 "[ . 1]" 1
56 1 9 ALA H 1 9 ALA MB 2.500 . 4.000 2.721 2.411 2.909 . 0 0 "[ . 1]" 1
57 1 9 ALA H 1 10 HYP HD22 3.500 . 5.000 3.997 3.609 4.459 . 0 0 "[ . 1]" 1
58 1 9 ALA HA 1 10 HYP HD22 2.500 . 4.000 2.452 2.435 2.472 . 0 0 "[ . 1]" 1
59 1 9 ALA HA 1 12 PHE H 3.500 3.000 5.000 4.724 4.671 4.772 . 0 0 "[ . 1]" 1
60 1 9 ALA HA 1 12 PHE HB2 2.500 . 4.000 4.130 4.095 4.178 0.178 5 0 "[ . 1]" 1
61 1 9 ALA HA 1 12 PHE HB3 2.500 . 4.000 3.102 3.060 3.134 . 0 0 "[ . 1]" 1
62 1 9 ALA HA 1 12 PHE HD1 2.500 . 4.000 4.239 3.852 4.569 0.569 4 2 "[ +. - 1]" 1
63 1 9 ALA MB 1 10 HYP HD22 3.500 2.800 4.500 3.874 3.841 3.907 . 0 0 "[ . 1]" 1
64 1 9 ALA MB 1 12 PHE H 4.000 . 5.700 4.112 3.979 4.228 . 0 0 "[ . 1]" 1
65 1 9 ALA MB 1 12 PHE HB2 4.000 . 5.700 4.474 4.337 4.598 . 0 0 "[ . 1]" 1
66 1 9 ALA MB 1 12 PHE HB3 4.000 . 5.700 3.649 3.480 3.791 . 0 0 "[ . 1]" 1
67 1 9 ALA MB 1 12 PHE HD1 3.500 . 5.000 3.043 2.478 3.430 . 0 0 "[ . 1]" 1
68 1 9 ALA MB 1 12 PHE QE 2.500 . 4.000 2.852 2.520 3.099 . 0 0 "[ . 1]" 1
69 1 10 HYP HA 1 10 HYP HD22 3.500 . 4.000 3.864 3.860 3.874 . 0 0 "[ . 1]" 1
70 1 10 HYP HB2 1 10 HYP HD22 2.500 . 4.300 3.123 3.116 3.147 . 0 0 "[ . 1]" 1
71 1 10 HYP HB2 1 10 HYP HG 2.500 . 3.000 2.239 2.237 2.241 . 0 0 "[ . 1]" 1
72 1 10 HYP HD22 1 10 HYP HG 2.500 . 3.000 2.330 2.325 2.333 . 0 0 "[ . 1]" 1
73 1 11 CGU HA 1 11 CGU HB2 2.500 . 3.000 2.317 2.291 2.459 . 0 0 "[ . 1]" 1
74 1 11 CGU HA 1 11 CGU HG 3.500 . 4.000 3.534 3.478 3.871 . 0 0 "[ . 1]" 1
75 1 11 CGU HA 1 12 PHE H 3.500 2.500 4.000 2.390 2.356 2.402 0.144 10 0 "[ . 1]" 1
76 1 11 CGU HA 1 13 ALA H 4.400 3.900 4.900 3.840 3.800 3.934 0.100 3 0 "[ . 1]" 1
77 1 11 CGU HA 1 14 ARG H 3.500 2.800 4.000 3.665 3.523 4.033 0.033 10 0 "[ . 1]" 1
78 1 11 CGU HB2 1 11 CGU HG 2.500 . 3.000 2.544 2.458 3.010 0.010 10 0 "[ . 1]" 1
79 1 11 CGU HB2 1 12 PHE H 2.500 . 4.000 4.502 4.486 4.546 0.546 10 4 "[**- . +]" 1
80 1 11 CGU HG 1 12 PHE H 4.000 . 5.700 4.844 4.729 4.925 . 0 0 "[ . 1]" 1
81 1 12 PHE H 1 12 PHE HA 2.500 . 3.000 2.943 2.935 2.951 . 0 0 "[ . 1]" 1
82 1 12 PHE H 1 12 PHE HB2 3.000 2.300 3.500 3.623 3.604 3.645 0.145 8 0 "[ . 1]" 1
83 1 12 PHE H 1 12 PHE HB3 3.000 2.300 3.500 2.468 2.434 2.505 . 0 0 "[ . 1]" 1
84 1 12 PHE H 1 12 PHE QD 4.000 . 5.700 1.659 1.581 1.843 0.219 4 0 "[ . 1]" 1
85 1 12 PHE H 1 13 ALA H 2.500 . 3.000 2.336 2.272 2.379 . 0 0 "[ . 1]" 1
86 1 12 PHE H 1 14 ARG H 4.000 3.500 4.500 3.667 3.495 3.934 0.005 9 0 "[ . 1]" 1
87 1 12 PHE HA 1 12 PHE HB2 2.500 . 3.000 2.346 2.338 2.359 . 0 0 "[ . 1]" 1
88 1 12 PHE HA 1 12 PHE HB3 2.500 . 3.000 2.614 2.594 2.651 . 0 0 "[ . 1]" 1
89 1 12 PHE HA 1 12 PHE QD 2.500 . 4.000 3.647 3.618 3.687 . 0 0 "[ . 1]" 1
90 1 12 PHE HA 1 12 PHE QE 3.500 . 6.000 5.577 5.558 5.587 . 0 0 "[ . 1]" 1
91 1 12 PHE HA 1 13 ALA H 4.000 . 5.700 3.573 3.569 3.577 . 0 0 "[ . 1]" 1
92 1 12 PHE HB2 1 12 PHE QD 2.500 . 4.000 2.307 2.291 2.329 . 0 0 "[ . 1]" 1
93 1 12 PHE HB2 1 12 PHE QE 3.500 . 5.000 4.414 4.406 4.424 . 0 0 "[ . 1]" 1
94 1 12 PHE HB2 1 13 ALA H 2.500 . 4.000 3.893 3.771 3.961 . 0 0 "[ . 1]" 1
95 1 12 PHE HB3 1 12 PHE QD 2.500 . 4.000 2.663 2.541 2.738 . 0 0 "[ . 1]" 1
96 1 12 PHE HB3 1 13 ALA H 2.500 . 4.000 3.649 3.486 3.750 . 0 0 "[ . 1]" 1
97 1 12 PHE QD 1 13 ALA HA 4.000 . 5.700 3.933 3.693 4.073 . 0 0 "[ . 1]" 1
98 1 13 ALA H 1 13 ALA MB 2.500 . 4.000 2.124 2.042 2.265 . 0 0 "[ . 1]" 1
99 1 13 ALA MB 1 14 ARG H 2.500 . 4.000 2.741 2.651 2.887 . 0 0 "[ . 1]" 1
100 1 14 ARG H 1 14 ARG HA 2.500 . 3.000 2.919 2.896 2.944 . 0 0 "[ . 1]" 1
101 1 14 ARG H 1 14 ARG QB 2.500 . 4.000 2.369 2.263 2.447 . 0 0 "[ . 1]" 1
102 1 14 ARG H 1 14 ARG HG2 2.500 . 3.000 2.459 2.284 2.680 . 0 0 "[ . 1]" 1
103 1 14 ARG H 1 15 CGU HG 4.000 . 5.700 5.389 5.063 5.573 . 0 0 "[ . 1]" 1
104 1 14 ARG HA 1 14 ARG HB2 2.500 . 3.000 2.338 2.310 2.364 . 0 0 "[ . 1]" 1
105 1 14 ARG HA 1 14 ARG HB3 2.500 . 3.000 2.624 2.588 2.669 . 0 0 "[ . 1]" 1
106 1 14 ARG HA 1 14 ARG HG2 2.500 . 4.000 3.714 3.700 3.745 . 0 0 "[ . 1]" 1
107 1 14 ARG HA 1 17 ALA H 3.500 3.000 4.000 3.038 2.949 3.233 0.051 9 0 "[ . 1]" 1
108 1 14 ARG HB2 1 14 ARG QD 2.500 . 4.000 2.734 2.341 3.080 . 0 0 "[ . 1]" 1
109 1 14 ARG HB3 1 15 CGU HG 4.000 . 5.700 5.728 5.553 5.764 0.064 2 0 "[ . 1]" 1
110 1 14 ARG QD 1 14 ARG HG2 2.500 . 4.000 2.293 2.196 2.416 . 0 0 "[ . 1]" 1
111 1 14 ARG QG 1 16 LEU H 2.500 . 4.000 3.849 3.833 3.870 . 0 0 "[ . 1]" 1
112 1 14 ARG QG 1 17 ALA H 3.500 . 5.000 4.423 4.289 4.490 . 0 0 "[ . 1]" 1
113 1 15 CGU HA 1 15 CGU HB2 2.500 . 3.000 2.725 2.675 2.750 . 0 0 "[ . 1]" 1
114 1 15 CGU HA 1 15 CGU HG 2.500 . 3.000 2.614 2.531 2.742 . 0 0 "[ . 1]" 1
115 1 15 CGU HA 1 16 LEU H 3.500 3.000 4.000 3.482 3.469 3.487 . 0 0 "[ . 1]" 1
116 1 15 CGU HA 1 17 ALA H 4.400 3.900 4.900 4.108 3.933 4.308 . 0 0 "[ . 1]" 1
117 1 15 CGU HA 1 18 ASN H 3.500 3.000 4.000 3.315 3.060 3.635 . 0 0 "[ . 1]" 1
118 1 15 CGU HA 1 18 ASN HB2 4.000 . 5.700 4.326 3.856 4.858 . 0 0 "[ . 1]" 1
119 1 15 CGU HA 1 18 ASN HB3 4.000 . 5.700 3.060 2.608 3.720 . 0 0 "[ . 1]" 1
120 1 15 CGU HB2 1 15 CGU HG 2.500 . 3.000 3.029 3.028 3.030 0.030 1 0 "[ . 1]" 1
121 1 15 CGU HB2 1 16 LEU H 2.500 . 3.000 3.147 3.132 3.170 0.170 2 0 "[ . 1]" 1
122 1 15 CGU HB2 1 16 LEU HA 4.000 . 5.700 3.972 3.956 4.013 . 0 0 "[ . 1]" 1
123 1 15 CGU HG 1 16 LEU H 4.000 . 5.700 4.724 4.577 4.793 . 0 0 "[ . 1]" 1
124 1 16 LEU H 1 16 LEU HA 2.500 . 3.000 2.873 2.814 2.918 . 0 0 "[ . 1]" 1
125 1 16 LEU H 1 16 LEU QB 2.500 . 4.000 2.204 2.099 2.284 . 0 0 "[ . 1]" 1
126 1 16 LEU H 1 17 ALA H 2.500 . 3.000 2.643 2.488 2.798 . 0 0 "[ . 1]" 1
127 1 16 LEU HA 1 16 LEU QB 2.500 . 4.000 2.452 2.331 2.536 . 0 0 "[ . 1]" 1
128 1 16 LEU HA 1 16 LEU MD1 2.500 . 4.000 2.302 2.041 3.308 . 0 0 "[ . 1]" 1
129 1 16 LEU HA 1 17 ALA H 3.500 3.000 4.000 3.515 3.449 3.553 . 0 0 "[ . 1]" 1
130 1 16 LEU HA 1 18 ASN H 4.400 3.900 4.900 3.939 3.861 4.079 0.039 3 0 "[ . 1]" 1
131 1 16 LEU QB 1 17 ALA H . 3.000 4.000 2.823 2.640 3.144 0.360 6 0 "[ . 1]" 1
132 1 17 ALA H 1 17 ALA HA 2.500 . 3.000 2.981 2.970 2.987 . 0 0 "[ . 1]" 1
133 1 17 ALA H 1 17 ALA MB 2.500 . 4.000 2.285 2.186 2.364 . 0 0 "[ . 1]" 1
134 1 17 ALA HA 1 18 ASN H 3.500 3.000 4.000 3.231 3.180 3.324 . 0 0 "[ . 1]" 1
135 1 17 ALA MB 1 18 ASN H 2.500 . 4.000 3.370 3.262 3.430 . 0 0 "[ . 1]" 1
136 1 18 ASN H 1 18 ASN HA 2.500 . 3.000 2.958 2.954 2.961 . 0 0 "[ . 1]" 1
137 1 18 ASN H 1 18 ASN HB2 2.500 . 3.000 3.064 3.054 3.086 0.086 9 0 "[ . 1]" 1
138 1 18 ASN H 1 18 ASN HB3 2.500 . 3.000 3.011 2.965 3.026 0.026 2 0 "[ . 1]" 1
139 1 18 ASN HA 1 18 ASN HB2 2.500 . 3.000 2.623 2.607 2.633 . 0 0 "[ . 1]" 1
140 1 18 ASN HA 1 18 ASN HB3 2.500 . 3.000 3.010 3.006 3.016 0.016 3 0 "[ . 1]" 1
stop_
save_
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