NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428436 |
2i9m   |
7282 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2i9m
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 164
_Distance_constraint_stats_list.Viol_count 407
_Distance_constraint_stats_list.Viol_total 716.571
_Distance_constraint_stats_list.Viol_max 0.575
_Distance_constraint_stats_list.Viol_rms 0.0457
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0109
_Distance_constraint_stats_list.Viol_average_violations_only 0.0880
_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 SER 0.139 0.043 13 0 "[ . 1 . 2]"
1 2 ALA 0.086 0.043 13 0 "[ . 1 . 2]"
1 3 ALA 0.034 0.007 18 0 "[ . 1 . 2]"
1 4 GLU 0.675 0.207 1 0 "[ . 1 . 2]"
1 5 ALA 0.629 0.207 1 0 "[ . 1 . 2]"
1 6 TYR 2.408 0.575 14 4 "[ . 1 +-* * 2]"
1 7 ALA 0.091 0.022 17 0 "[ . 1 . 2]"
1 8 LYS 0.096 0.012 17 0 "[ . 1 . 2]"
1 9 ARG 10.586 0.575 14 4 "[ . 1 +-* * 2]"
1 10 ILE 15.518 0.260 19 0 "[ . 1 . 2]"
1 11 ALA 2.539 0.077 15 0 "[ . 1 . 2]"
1 12 GLU 7.667 0.169 20 0 "[ . 1 . 2]"
1 13 ALA 2.128 0.071 4 0 "[ . 1 . 2]"
1 14 MET 1.006 0.260 19 0 "[ . 1 . 2]"
1 15 ALA 0.586 0.079 20 0 "[ . 1 . 2]"
1 16 LYS 0.829 0.130 1 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 SER H1 1 1 SER HB2 . . 3.370 2.447 2.071 3.214 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER H1 1 1 SER HB3 . . 3.700 3.256 2.705 3.680 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER H1 1 2 ALA H . . 5.010 4.360 2.960 4.638 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER H1 1 4 GLU QB . . 3.060 2.276 1.879 2.980 . 0 0 "[ . 1 . 2]" 1
5 1 1 SER H1 1 4 GLU HG3 . . 5.500 2.999 1.901 3.992 . 0 0 "[ . 1 . 2]" 1
6 1 1 SER HA 1 2 ALA H . . 3.510 2.603 2.270 3.553 0.043 13 0 "[ . 1 . 2]" 1
7 1 1 SER HA 1 3 ALA H . . 4.830 4.527 4.155 4.834 0.004 13 0 "[ . 1 . 2]" 1
8 1 1 SER HA 1 4 GLU H . . 4.570 4.454 4.192 4.577 0.007 13 0 "[ . 1 . 2]" 1
9 1 1 SER HA 1 5 ALA H . . 5.440 5.169 4.259 5.438 . 0 0 "[ . 1 . 2]" 1
10 1 1 SER HB2 1 2 ALA H . . 4.700 3.704 2.799 4.223 . 0 0 "[ . 1 . 2]" 1
11 1 1 SER HB2 1 3 ALA H . . 5.040 4.186 3.363 4.894 . 0 0 "[ . 1 . 2]" 1
12 1 1 SER HB2 1 4 GLU H . . 4.460 3.714 3.048 4.470 0.010 13 0 "[ . 1 . 2]" 1
13 1 1 SER HB3 1 2 ALA H . . 3.810 2.626 2.004 3.544 . 0 0 "[ . 1 . 2]" 1
14 1 1 SER HB3 1 3 ALA H . . 3.970 2.859 2.137 3.977 0.007 18 0 "[ . 1 . 2]" 1
15 1 1 SER HB3 1 4 GLU H . . 5.180 2.972 2.033 4.720 . 0 0 "[ . 1 . 2]" 1
16 1 2 ALA H 1 2 ALA MB . . 3.440 2.139 2.026 2.402 . 0 0 "[ . 1 . 2]" 1
17 1 2 ALA H 1 3 ALA H . . 4.140 2.633 2.021 2.928 . 0 0 "[ . 1 . 2]" 1
18 1 2 ALA H 1 4 GLU QB . . 5.500 4.838 4.433 5.309 . 0 0 "[ . 1 . 2]" 1
19 1 2 ALA HA 1 5 ALA H . . 4.710 3.713 3.323 4.620 . 0 0 "[ . 1 . 2]" 1
20 1 2 ALA HA 1 5 ALA MB . . 4.400 3.266 2.763 4.333 . 0 0 "[ . 1 . 2]" 1
21 1 3 ALA H 1 3 ALA MB . . 2.840 2.229 2.040 2.480 . 0 0 "[ . 1 . 2]" 1
22 1 3 ALA H 1 4 GLU H . . 3.420 2.333 1.796 2.623 . 0 0 "[ . 1 . 2]" 1
23 1 3 ALA H 1 4 GLU QB . . 5.030 4.355 3.821 4.675 . 0 0 "[ . 1 . 2]" 1
24 1 3 ALA HA 1 4 GLU H . . 3.410 3.393 3.317 3.416 0.006 17 0 "[ . 1 . 2]" 1
25 1 3 ALA HA 1 6 TYR QD . . 3.210 3.184 3.124 3.215 0.005 17 0 "[ . 1 . 2]" 1
26 1 3 ALA MB 1 4 GLU H . . 3.400 3.086 3.017 3.259 . 0 0 "[ . 1 . 2]" 1
27 1 4 GLU H 1 4 GLU QB . . 3.480 2.426 2.307 2.681 . 0 0 "[ . 1 . 2]" 1
28 1 4 GLU H 1 4 GLU HG2 . . 3.530 2.846 2.456 3.524 . 0 0 "[ . 1 . 2]" 1
29 1 4 GLU H 1 4 GLU HG3 . . 3.670 3.179 2.754 3.671 0.001 3 0 "[ . 1 . 2]" 1
30 1 4 GLU H 1 5 ALA MB . . 5.280 3.951 3.739 4.060 . 0 0 "[ . 1 . 2]" 1
31 1 4 GLU HA 1 4 GLU HG2 . . 3.860 2.755 2.283 3.847 . 0 0 "[ . 1 . 2]" 1
32 1 4 GLU HA 1 4 GLU HG3 . . 4.040 3.606 3.260 3.808 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLU HA 1 5 ALA H . . 3.440 3.439 3.428 3.462 0.022 17 0 "[ . 1 . 2]" 1
34 1 4 GLU HA 1 7 ALA MB . . 3.590 3.528 3.375 3.597 0.007 17 0 "[ . 1 . 2]" 1
35 1 4 GLU QB 1 5 ALA H . . 4.310 3.094 2.903 3.603 . 0 0 "[ . 1 . 2]" 1
36 1 4 GLU HG2 1 5 ALA H . . 5.470 4.267 2.761 4.996 . 0 0 "[ . 1 . 2]" 1
37 1 4 GLU HG3 1 5 ALA H . . 4.840 4.436 3.100 5.047 0.207 1 0 "[ . 1 . 2]" 1
38 1 5 ALA H 1 5 ALA MB . . 3.220 2.238 2.117 2.336 . 0 0 "[ . 1 . 2]" 1
39 1 5 ALA HA 1 8 LYS HB2 . . 4.300 3.045 2.791 3.553 . 0 0 "[ . 1 . 2]" 1
40 1 5 ALA HA 1 8 LYS HB3 . . 4.950 3.808 3.032 4.466 . 0 0 "[ . 1 . 2]" 1
41 1 5 ALA MB 1 6 TYR H . . 3.890 2.849 2.616 3.283 . 0 0 "[ . 1 . 2]" 1
42 1 6 TYR H 1 6 TYR HB2 . . 3.230 3.065 3.013 3.274 0.044 17 0 "[ . 1 . 2]" 1
43 1 6 TYR H 1 6 TYR HB3 . . 3.000 2.215 2.189 2.459 . 0 0 "[ . 1 . 2]" 1
44 1 6 TYR H 1 6 TYR QD . . 3.930 3.924 3.895 3.951 0.021 17 0 "[ . 1 . 2]" 1
45 1 6 TYR H 1 7 ALA H . . 3.120 2.789 2.451 2.910 . 0 0 "[ . 1 . 2]" 1
46 1 6 TYR HA 1 9 ARG H . . 4.310 4.092 3.751 4.316 0.006 11 0 "[ . 1 . 2]" 1
47 1 6 TYR HA 1 9 ARG HG2 . . 4.790 4.282 3.692 5.365 0.575 14 4 "[ . 1 +-* * 2]" 1
48 1 6 TYR HA 1 9 ARG HG3 . . 5.500 3.900 2.428 4.791 . 0 0 "[ . 1 . 2]" 1
49 1 6 TYR HB2 1 7 ALA H . . 3.680 3.675 3.632 3.702 0.022 17 0 "[ . 1 . 2]" 1
50 1 6 TYR HB3 1 7 ALA H . . 3.620 2.327 2.262 2.347 . 0 0 "[ . 1 . 2]" 1
51 1 6 TYR QD 1 7 ALA H . . 3.750 2.107 1.905 2.250 . 0 0 "[ . 1 . 2]" 1
52 1 6 TYR QD 1 7 ALA HA . . 3.800 3.333 2.681 3.519 . 0 0 "[ . 1 . 2]" 1
53 1 6 TYR QD 1 10 ILE MD . . 4.000 3.015 2.335 3.951 . 0 0 "[ . 1 . 2]" 1
54 1 6 TYR QD 1 10 ILE HG12 . . 4.540 3.810 3.600 3.917 . 0 0 "[ . 1 . 2]" 1
55 1 6 TYR QD 1 10 ILE HG13 . . 4.660 3.783 3.610 3.901 . 0 0 "[ . 1 . 2]" 1
56 1 6 TYR QD 1 10 ILE MG . . 5.090 5.014 4.905 5.093 0.003 10 0 "[ . 1 . 2]" 1
57 1 6 TYR QE 1 7 ALA HA . . 5.170 3.549 3.218 3.699 . 0 0 "[ . 1 . 2]" 1
58 1 6 TYR QE 1 10 ILE MD . . 3.420 2.401 2.000 3.219 . 0 0 "[ . 1 . 2]" 1
59 1 6 TYR QE 1 10 ILE HG12 . . 4.990 3.752 3.544 3.912 . 0 0 "[ . 1 . 2]" 1
60 1 6 TYR QE 1 10 ILE HG13 . . 4.020 2.826 2.552 3.031 . 0 0 "[ . 1 . 2]" 1
61 1 6 TYR QE 1 10 ILE MG . . 4.410 3.773 3.498 3.877 . 0 0 "[ . 1 . 2]" 1
62 1 7 ALA H 1 7 ALA MB . . 2.890 2.203 2.074 2.243 . 0 0 "[ . 1 . 2]" 1
63 1 7 ALA HA 1 9 ARG H . . 5.020 4.676 4.417 4.980 . 0 0 "[ . 1 . 2]" 1
64 1 7 ALA HA 1 10 ILE HB . . 3.180 2.789 2.637 3.039 . 0 0 "[ . 1 . 2]" 1
65 1 7 ALA HA 1 10 ILE MD . . 3.910 3.826 3.579 3.912 0.002 10 0 "[ . 1 . 2]" 1
66 1 7 ALA HA 1 10 ILE HG12 . . 3.560 2.199 2.009 2.294 . 0 0 "[ . 1 . 2]" 1
67 1 7 ALA HA 1 10 ILE HG13 . . 4.060 2.815 2.572 2.998 . 0 0 "[ . 1 . 2]" 1
68 1 7 ALA HA 1 10 ILE MG . . 3.990 3.922 3.823 3.997 0.007 14 0 "[ . 1 . 2]" 1
69 1 8 LYS H 1 8 LYS HB2 . . 3.300 2.224 2.072 2.610 . 0 0 "[ . 1 . 2]" 1
70 1 8 LYS H 1 8 LYS QD . . 4.680 4.176 3.330 4.663 . 0 0 "[ . 1 . 2]" 1
71 1 8 LYS H 1 8 LYS QG . . 5.110 3.771 3.112 4.065 . 0 0 "[ . 1 . 2]" 1
72 1 8 LYS H 1 9 ARG H . . 3.220 3.163 2.992 3.232 0.012 17 0 "[ . 1 . 2]" 1
73 1 8 LYS HA 1 8 LYS QD . . 4.570 3.312 2.021 4.133 . 0 0 "[ . 1 . 2]" 1
74 1 8 LYS HA 1 8 LYS QE . . 5.210 3.967 2.498 4.774 . 0 0 "[ . 1 . 2]" 1
75 1 8 LYS HA 1 8 LYS QG . . 3.500 2.327 2.074 2.788 . 0 0 "[ . 1 . 2]" 1
76 1 8 LYS HA 1 11 ALA MB . . 3.420 3.404 3.308 3.430 0.010 10 0 "[ . 1 . 2]" 1
77 1 8 LYS HB3 1 8 LYS QG . . 2.750 2.311 2.134 2.525 . 0 0 "[ . 1 . 2]" 1
78 1 8 LYS QD 1 8 LYS QG . . 2.470 2.052 2.030 2.092 . 0 0 "[ . 1 . 2]" 1
79 1 8 LYS QG 1 9 ARG H . . 5.150 3.713 2.863 4.315 . 0 0 "[ . 1 . 2]" 1
80 1 9 ARG H 1 9 ARG HB2 . . 3.080 3.047 2.280 3.523 0.443 17 0 "[ . 1 . 2]" 1
81 1 9 ARG H 1 9 ARG HB3 . . 3.380 3.293 2.904 3.545 0.165 18 0 "[ . 1 . 2]" 1
82 1 9 ARG H 1 9 ARG QD . . 4.330 3.195 1.885 4.240 . 0 0 "[ . 1 . 2]" 1
83 1 9 ARG H 1 9 ARG HG2 . . 3.520 2.064 1.871 2.743 . 0 0 "[ . 1 . 2]" 1
84 1 9 ARG H 1 9 ARG HG3 . . 3.740 2.935 2.234 3.530 . 0 0 "[ . 1 . 2]" 1
85 1 9 ARG H 1 10 ILE H . . 3.590 2.941 2.905 2.994 . 0 0 "[ . 1 . 2]" 1
86 1 9 ARG H 1 10 ILE MD . . 5.500 4.044 3.887 4.129 . 0 0 "[ . 1 . 2]" 1
87 1 9 ARG HA 1 9 ARG QD . . 3.860 3.351 2.411 3.833 . 0 0 "[ . 1 . 2]" 1
88 1 9 ARG HA 1 9 ARG HG2 . . 3.770 3.056 2.507 3.574 . 0 0 "[ . 1 . 2]" 1
89 1 9 ARG HB2 1 9 ARG HG2 . . 2.930 2.787 2.644 2.953 0.023 13 0 "[ . 1 . 2]" 1
90 1 9 ARG HB2 1 10 ILE H . . 4.080 2.434 2.126 2.850 . 0 0 "[ . 1 . 2]" 1
91 1 9 ARG HB3 1 9 ARG QD . . 3.770 2.132 1.971 2.393 . 0 0 "[ . 1 . 2]" 1
92 1 9 ARG HB3 1 9 ARG HG2 . . 2.710 2.845 2.679 2.969 0.259 14 0 "[ . 1 . 2]" 1
93 1 9 ARG HB3 1 10 ILE H . . 3.810 3.554 2.842 3.860 0.050 6 0 "[ . 1 . 2]" 1
94 1 9 ARG QD 1 10 ILE H . . 5.050 4.308 3.761 4.839 . 0 0 "[ . 1 . 2]" 1
95 1 9 ARG HG2 1 10 ILE H . . 4.570 3.314 1.900 4.508 . 0 0 "[ . 1 . 2]" 1
96 1 9 ARG HG3 1 10 ILE H . . 4.460 3.434 2.754 4.504 0.044 14 0 "[ . 1 . 2]" 1
97 1 10 ILE H 1 10 ILE HA . . 2.830 2.668 2.659 2.676 . 0 0 "[ . 1 . 2]" 1
98 1 10 ILE H 1 10 ILE HB . . 3.140 3.046 3.034 3.060 . 0 0 "[ . 1 . 2]" 1
99 1 10 ILE H 1 10 ILE MD . . 4.050 1.925 1.867 1.988 . 0 0 "[ . 1 . 2]" 1
100 1 10 ILE H 1 10 ILE HG12 . . 3.020 1.889 1.883 1.895 . 0 0 "[ . 1 . 2]" 1
101 1 10 ILE H 1 10 ILE HG13 . . 3.150 3.335 3.334 3.337 0.187 18 0 "[ . 1 . 2]" 1
102 1 10 ILE H 1 10 ILE MG . . 3.410 3.647 3.643 3.649 0.239 9 0 "[ . 1 . 2]" 1
103 1 10 ILE HA 1 10 ILE HB . . 3.010 2.991 2.990 2.992 . 0 0 "[ . 1 . 2]" 1
104 1 10 ILE HA 1 10 ILE MD . . 3.070 2.065 1.980 2.101 . 0 0 "[ . 1 . 2]" 1
105 1 10 ILE HA 1 10 ILE HG12 . . 3.410 3.492 3.488 3.500 0.090 6 0 "[ . 1 . 2]" 1
106 1 10 ILE HA 1 10 ILE HG13 . . 3.630 3.800 3.795 3.804 0.174 19 0 "[ . 1 . 2]" 1
107 1 10 ILE HA 1 10 ILE MG . . 2.900 2.169 2.167 2.171 . 0 0 "[ . 1 . 2]" 1
108 1 10 ILE HA 1 12 GLU H . . 4.690 4.362 4.197 4.392 . 0 0 "[ . 1 . 2]" 1
109 1 10 ILE HA 1 13 ALA H . . 3.670 3.681 3.670 3.684 0.014 1 0 "[ . 1 . 2]" 1
110 1 10 ILE HA 1 13 ALA MB . . 3.070 2.793 2.654 2.954 . 0 0 "[ . 1 . 2]" 1
111 1 10 ILE HA 1 14 MET H . . 4.920 4.142 3.931 4.327 . 0 0 "[ . 1 . 2]" 1
112 1 10 ILE HB 1 10 ILE MD . . 3.330 3.208 3.201 3.212 . 0 0 "[ . 1 . 2]" 1
113 1 10 ILE MD 1 10 ILE MG . . 3.370 2.247 2.168 2.282 . 0 0 "[ . 1 . 2]" 1
114 1 10 ILE HG12 1 10 ILE MG . . 3.300 3.180 3.177 3.181 . 0 0 "[ . 1 . 2]" 1
115 1 10 ILE HG12 1 11 ALA H . . 3.550 3.454 3.449 3.459 . 0 0 "[ . 1 . 2]" 1
116 1 10 ILE MG 1 11 ALA HA . . 3.740 3.791 3.789 3.794 0.054 14 0 "[ . 1 . 2]" 1
117 1 10 ILE MG 1 12 GLU H . . 5.500 5.044 4.931 5.063 . 0 0 "[ . 1 . 2]" 1
118 1 10 ILE MG 1 13 ALA H . . 5.110 4.978 4.962 5.046 . 0 0 "[ . 1 . 2]" 1
119 1 10 ILE MG 1 14 MET H . . 5.410 4.307 4.136 4.466 . 0 0 "[ . 1 . 2]" 1
120 1 10 ILE MG 1 14 MET HG2 . . 4.590 3.381 2.759 3.901 . 0 0 "[ . 1 . 2]" 1
121 1 10 ILE MG 1 14 MET HG3 . . 4.330 2.654 1.983 4.590 0.260 19 0 "[ . 1 . 2]" 1
122 1 11 ALA H 1 11 ALA MB . . 3.050 2.207 2.117 2.265 . 0 0 "[ . 1 . 2]" 1
123 1 11 ALA H 1 12 GLU H . . 3.120 3.054 2.958 3.077 . 0 0 "[ . 1 . 2]" 1
124 1 11 ALA HA 1 12 GLU H . . 3.480 3.553 3.530 3.557 0.077 15 0 "[ . 1 . 2]" 1
125 1 11 ALA HA 1 14 MET H . . 4.560 3.764 3.687 3.902 . 0 0 "[ . 1 . 2]" 1
126 1 11 ALA HA 1 14 MET QB . . 3.630 2.847 2.503 3.595 . 0 0 "[ . 1 . 2]" 1
127 1 11 ALA HA 1 14 MET HG2 . . 5.350 4.444 1.987 5.347 . 0 0 "[ . 1 . 2]" 1
128 1 11 ALA HA 1 14 MET HG3 . . 4.410 3.437 2.143 4.049 . 0 0 "[ . 1 . 2]" 1
129 1 11 ALA MB 1 12 GLU H . . 3.310 2.569 2.484 2.699 . 0 0 "[ . 1 . 2]" 1
130 1 12 GLU H 1 12 GLU HB2 . . 2.900 2.106 2.102 2.135 . 0 0 "[ . 1 . 2]" 1
131 1 12 GLU H 1 12 GLU HB3 . . 3.260 3.407 3.404 3.429 0.169 20 0 "[ . 1 . 2]" 1
132 1 12 GLU H 1 12 GLU HG2 . . 3.860 3.884 3.882 3.885 0.025 4 0 "[ . 1 . 2]" 1
133 1 12 GLU H 1 12 GLU HG3 . . 3.240 3.284 3.282 3.289 0.049 19 0 "[ . 1 . 2]" 1
134 1 12 GLU H 1 13 ALA H . . 3.190 2.893 2.741 2.918 . 0 0 "[ . 1 . 2]" 1
135 1 12 GLU H 1 14 MET H . . 4.960 3.764 3.552 3.982 . 0 0 "[ . 1 . 2]" 1
136 1 12 GLU HA 1 12 GLU HB3 . . 3.020 2.757 2.722 2.761 . 0 0 "[ . 1 . 2]" 1
137 1 12 GLU HA 1 12 GLU HG2 . . 3.400 2.123 2.121 2.131 . 0 0 "[ . 1 . 2]" 1
138 1 12 GLU HA 1 12 GLU HG3 . . 3.750 3.018 3.012 3.064 . 0 0 "[ . 1 . 2]" 1
139 1 12 GLU HA 1 13 ALA H . . 3.500 3.570 3.569 3.571 0.071 4 0 "[ . 1 . 2]" 1
140 1 12 GLU HA 1 14 MET H . . 4.210 3.847 3.702 4.074 . 0 0 "[ . 1 . 2]" 1
141 1 12 GLU HA 1 15 ALA H . . 4.260 3.999 3.466 4.255 . 0 0 "[ . 1 . 2]" 1
142 1 12 GLU HA 1 15 ALA MB . . 3.460 2.722 2.384 3.100 . 0 0 "[ . 1 . 2]" 1
143 1 12 GLU HB2 1 13 ALA H . . 3.850 2.627 2.556 2.639 . 0 0 "[ . 1 . 2]" 1
144 1 12 GLU HB3 1 13 ALA H . . 4.180 2.575 2.552 2.673 . 0 0 "[ . 1 . 2]" 1
145 1 12 GLU HG2 1 13 ALA H . . 4.670 4.695 4.685 4.729 0.059 19 0 "[ . 1 . 2]" 1
146 1 13 ALA H 1 13 ALA MB . . 2.940 2.119 2.039 2.210 . 0 0 "[ . 1 . 2]" 1
147 1 13 ALA H 1 14 MET H . . 3.340 2.757 2.674 2.899 . 0 0 "[ . 1 . 2]" 1
148 1 13 ALA HA 1 16 LYS QB . . 3.860 3.525 3.270 3.731 . 0 0 "[ . 1 . 2]" 1
149 1 13 ALA MB 1 14 MET H . . 3.720 3.011 2.768 3.181 . 0 0 "[ . 1 . 2]" 1
150 1 14 MET H 1 14 MET QB . . 2.860 2.427 2.272 2.604 . 0 0 "[ . 1 . 2]" 1
151 1 14 MET H 1 14 MET HG2 . . 3.750 3.247 2.595 3.740 . 0 0 "[ . 1 . 2]" 1
152 1 14 MET H 1 14 MET HG3 . . 3.950 3.004 2.539 3.771 . 0 0 "[ . 1 . 2]" 1
153 1 14 MET H 1 15 ALA H . . 3.800 2.662 2.192 2.991 . 0 0 "[ . 1 . 2]" 1
154 1 14 MET HA 1 14 MET HG3 . . 4.120 3.470 3.138 3.621 . 0 0 "[ . 1 . 2]" 1
155 1 14 MET HA 1 15 ALA H . . 3.100 3.037 2.884 3.172 0.072 19 0 "[ . 1 . 2]" 1
156 1 14 MET QB 1 15 ALA H . . 3.820 3.749 3.625 3.899 0.079 20 0 "[ . 1 . 2]" 1
157 1 14 MET HG2 1 15 ALA H . . 5.500 4.751 3.527 5.154 . 0 0 "[ . 1 . 2]" 1
158 1 14 MET HG3 1 15 ALA H . . 5.500 4.913 3.233 5.499 . 0 0 "[ . 1 . 2]" 1
159 1 15 ALA H 1 15 ALA MB . . 3.170 2.449 2.287 2.561 . 0 0 "[ . 1 . 2]" 1
160 1 15 ALA H 1 16 LYS H . . 3.940 2.023 1.805 2.441 . 0 0 "[ . 1 . 2]" 1
161 1 15 ALA MB 1 16 LYS H . . 3.920 2.761 1.983 3.608 . 0 0 "[ . 1 . 2]" 1
162 1 16 LYS H 1 16 LYS QB . . 3.560 2.244 2.042 2.742 . 0 0 "[ . 1 . 2]" 1
163 1 16 LYS QD 1 16 LYS HG2 . . 2.400 2.356 2.144 2.530 0.130 1 0 "[ . 1 . 2]" 1
164 1 16 LYS QD 1 16 LYS HG3 . . 2.670 2.308 2.147 2.527 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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