NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449652 |
2pco   |
7402 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2pco
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 137
_Distance_constraint_stats_list.Viol_count 474
_Distance_constraint_stats_list.Viol_total 1159.820
_Distance_constraint_stats_list.Viol_max 0.915
_Distance_constraint_stats_list.Viol_rms 0.0679
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0212
_Distance_constraint_stats_list.Viol_average_violations_only 0.1223
_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 MET 0.360 0.099 15 0 "[ . 1 . 2]"
1 3 TRP 7.091 0.381 4 0 "[ . 1 . 2]"
1 4 SER 1.907 0.272 19 0 "[ . 1 . 2]"
1 5 GLY 1.230 0.272 19 0 "[ . 1 . 2]"
1 6 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TRP 9.487 0.361 10 0 "[ . 1 . 2]"
1 8 ARG 2.929 0.227 20 0 "[ . 1 . 2]"
1 9 ARG 0.031 0.031 4 0 "[ . 1 . 2]"
1 10 LYS 4.179 0.270 13 0 "[ . 1 . 2]"
1 11 LEU 1.917 0.915 11 1 "[ . 1+ . 2]"
1 12 LYS 0.854 0.254 11 0 "[ . 1 . 2]"
1 13 LYS 0.020 0.020 5 0 "[ . 1 . 2]"
1 14 LEU 8.618 0.915 11 1 "[ . 1+ . 2]"
1 15 ARG 19.081 0.505 1 5 "[+ .-* 1 * *2]"
1 16 ASN 9.872 0.505 1 5 "[+ .-* 1 * *2]"
1 17 ALA 2.837 0.117 18 0 "[ . 1 . 2]"
1 18 LEU 2.295 0.110 5 0 "[ . 1 . 2]"
1 19 LYS 2.877 0.219 10 0 "[ . 1 . 2]"
1 20 LYS 2.597 0.177 5 0 "[ . 1 . 2]"
1 21 LYS 0.304 0.169 10 0 "[ . 1 . 2]"
1 22 LEU 2.971 0.219 10 0 "[ . 1 . 2]"
1 23 LYS 1.666 0.099 10 0 "[ . 1 . 2]"
1 24 GLY 0.341 0.169 10 0 "[ . 1 . 2]"
1 25 GLU 1.405 0.242 7 0 "[ . 1 . 2]"
1 26 LYS 1.610 0.105 10 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 2 MET HA 1 3 TRP H . . 3.540 2.936 2.243 3.639 0.099 15 0 "[ . 1 . 2]" 1
2 1 3 TRP H 1 3 TRP HZ3 . . 4.010 4.265 4.180 4.344 0.334 8 0 "[ . 1 . 2]" 1
3 1 3 TRP H 1 4 SER H . . 4.810 3.985 2.625 4.625 . 0 0 "[ . 1 . 2]" 1
4 1 3 TRP HA 1 3 TRP HD1 . . 4.500 3.891 3.105 4.881 0.381 4 0 "[ . 1 . 2]" 1
5 1 3 TRP HA 1 4 SER H . . 3.220 2.446 2.212 2.850 . 0 0 "[ . 1 . 2]" 1
6 1 3 TRP QB 1 4 SER H . . 5.570 3.306 2.456 4.001 . 0 0 "[ . 1 . 2]" 1
7 1 3 TRP HB2 1 4 SER H . . 5.210 3.879 2.487 4.568 . 0 0 "[ . 1 . 2]" 1
8 1 3 TRP HB3 1 4 SER H . . 5.210 3.833 2.497 4.656 . 0 0 "[ . 1 . 2]" 1
9 1 4 SER H 1 4 SER HB2 . . 3.980 3.250 2.407 3.974 . 0 0 "[ . 1 . 2]" 1
10 1 4 SER H 1 4 SER HB3 . . 3.410 2.955 2.468 3.590 0.180 10 0 "[ . 1 . 2]" 1
11 1 4 SER HA 1 5 GLY H . . 3.340 2.505 2.246 3.457 0.117 11 0 "[ . 1 . 2]" 1
12 1 4 SER HB2 1 5 GLY H . . 4.780 3.393 2.388 4.212 . 0 0 "[ . 1 . 2]" 1
13 1 4 SER HB3 1 5 GLY H . . 3.860 3.706 2.676 4.132 0.272 19 0 "[ . 1 . 2]" 1
14 1 6 MET HA 1 9 ARG QB . . 6.380 3.544 2.527 4.994 . 0 0 "[ . 1 . 2]" 1
15 1 7 TRP H 1 7 TRP HD1 . . 4.710 4.787 4.402 4.948 0.238 10 0 "[ . 1 . 2]" 1
16 1 7 TRP H 1 8 ARG H . . 4.210 2.423 2.130 2.768 . 0 0 "[ . 1 . 2]" 1
17 1 7 TRP HA 1 7 TRP HD1 . . 3.400 2.284 2.203 2.536 . 0 0 "[ . 1 . 2]" 1
18 1 7 TRP HA 1 10 LYS HB2 . . 3.770 2.570 2.327 2.890 . 0 0 "[ . 1 . 2]" 1
19 1 7 TRP HA 1 10 LYS HB3 . . 5.100 3.748 2.956 4.205 . 0 0 "[ . 1 . 2]" 1
20 1 7 TRP QB 1 8 ARG H . . 5.140 2.580 2.183 3.963 . 0 0 "[ . 1 . 2]" 1
21 1 7 TRP HB2 1 7 TRP HD1 . . 3.520 3.487 3.294 3.644 0.124 4 0 "[ . 1 . 2]" 1
22 1 7 TRP HB2 1 8 ARG H . . 4.420 3.871 3.623 4.645 0.225 11 0 "[ . 1 . 2]" 1
23 1 7 TRP HB3 1 7 TRP HD1 . . 3.520 3.784 3.667 3.881 0.361 10 0 "[ . 1 . 2]" 1
24 1 7 TRP HB3 1 8 ARG H . . 4.420 2.633 2.201 4.299 . 0 0 "[ . 1 . 2]" 1
25 1 7 TRP HD1 1 8 ARG HA . . 4.710 4.715 4.258 4.937 0.227 20 0 "[ . 1 . 2]" 1
26 1 7 TRP HD1 1 11 LEU MD2 . . 4.680 3.778 2.852 3.890 . 0 0 "[ . 1 . 2]" 1
27 1 8 ARG H 1 8 ARG HB2 . . 3.110 2.402 2.342 3.224 0.114 11 0 "[ . 1 . 2]" 1
28 1 8 ARG H 1 8 ARG HB3 . . 3.540 3.411 2.599 3.544 0.004 10 0 "[ . 1 . 2]" 1
29 1 8 ARG H 1 8 ARG QG . . 4.310 2.553 2.261 4.115 . 0 0 "[ . 1 . 2]" 1
30 1 8 ARG H 1 9 ARG H . . 3.240 2.571 2.066 2.646 . 0 0 "[ . 1 . 2]" 1
31 1 8 ARG HA 1 11 LEU H . . 5.060 3.240 2.993 3.354 . 0 0 "[ . 1 . 2]" 1
32 1 8 ARG HA 1 11 LEU HB2 . . 3.530 2.617 2.509 2.722 . 0 0 "[ . 1 . 2]" 1
33 1 8 ARG HA 1 11 LEU HB3 . . 4.230 4.261 4.147 4.376 0.146 11 0 "[ . 1 . 2]" 1
34 1 8 ARG HB2 1 9 ARG H . . 3.840 2.935 2.724 3.871 0.031 4 0 "[ . 1 . 2]" 1
35 1 8 ARG HB3 1 9 ARG H . . 3.840 3.539 2.351 3.814 . 0 0 "[ . 1 . 2]" 1
36 1 8 ARG QG 1 9 ARG H . . 6.010 4.143 3.593 4.234 . 0 0 "[ . 1 . 2]" 1
37 1 9 ARG H 1 9 ARG QB . . 3.680 2.303 2.193 2.368 . 0 0 "[ . 1 . 2]" 1
38 1 9 ARG H 1 9 ARG HG2 . . 4.260 3.572 3.402 3.781 . 0 0 "[ . 1 . 2]" 1
39 1 9 ARG H 1 9 ARG QG . . 4.710 2.390 2.277 2.676 . 0 0 "[ . 1 . 2]" 1
40 1 9 ARG H 1 9 ARG HG3 . . 4.260 2.428 2.312 2.736 . 0 0 "[ . 1 . 2]" 1
41 1 9 ARG H 1 10 LYS H . . 3.240 2.510 2.425 2.601 . 0 0 "[ . 1 . 2]" 1
42 1 9 ARG HA 1 12 LYS H . . 4.110 3.149 2.962 3.289 . 0 0 "[ . 1 . 2]" 1
43 1 9 ARG HA 1 12 LYS QB . . 4.260 2.391 2.284 2.751 . 0 0 "[ . 1 . 2]" 1
44 1 9 ARG QB 1 10 LYS H . . 4.810 2.809 2.692 2.912 . 0 0 "[ . 1 . 2]" 1
45 1 10 LYS H 1 10 LYS HB2 . . 3.330 2.149 2.080 2.168 . 0 0 "[ . 1 . 2]" 1
46 1 10 LYS H 1 10 LYS HB3 . . 3.190 3.313 2.970 3.460 0.270 13 0 "[ . 1 . 2]" 1
47 1 10 LYS H 1 10 LYS HG2 . . 4.390 4.016 2.819 4.482 0.092 9 0 "[ . 1 . 2]" 1
48 1 10 LYS H 1 10 LYS QG . . 4.820 3.043 2.723 3.717 . 0 0 "[ . 1 . 2]" 1
49 1 10 LYS H 1 10 LYS HG3 . . 4.390 3.225 2.780 4.426 0.036 17 0 "[ . 1 . 2]" 1
50 1 10 LYS H 1 11 LEU H . . 3.880 2.520 2.466 2.627 . 0 0 "[ . 1 . 2]" 1
51 1 10 LYS HA 1 13 LYS H . . 4.010 3.251 3.153 3.956 . 0 0 "[ . 1 . 2]" 1
52 1 10 LYS HA 1 13 LYS QB . . 4.370 2.568 2.482 2.811 . 0 0 "[ . 1 . 2]" 1
53 1 10 LYS HB2 1 11 LEU H . . 3.730 3.149 2.892 3.666 . 0 0 "[ . 1 . 2]" 1
54 1 11 LEU H 1 11 LEU HB2 . . 2.830 2.300 2.247 2.504 . 0 0 "[ . 1 . 2]" 1
55 1 11 LEU H 1 11 LEU MD1 . . 4.320 3.424 3.347 3.855 . 0 0 "[ . 1 . 2]" 1
56 1 11 LEU H 1 11 LEU MD2 . . 4.990 3.727 2.842 3.874 . 0 0 "[ . 1 . 2]" 1
57 1 11 LEU H 1 12 LYS H . . 4.480 2.511 2.466 2.565 . 0 0 "[ . 1 . 2]" 1
58 1 11 LEU HA 1 14 LEU H . . 3.480 3.192 3.070 3.641 0.161 11 0 "[ . 1 . 2]" 1
59 1 11 LEU HA 1 14 LEU HB2 . . 3.720 3.160 2.851 4.635 0.915 11 1 "[ . 1+ . 2]" 1
60 1 11 LEU HA 1 14 LEU HB3 . . 5.180 2.570 2.455 3.370 . 0 0 "[ . 1 . 2]" 1
61 1 12 LYS H 1 13 LYS H . . 2.780 2.593 2.440 2.642 . 0 0 "[ . 1 . 2]" 1
62 1 12 LYS HA 1 15 ARG H . . 4.040 3.464 3.343 4.294 0.254 11 0 "[ . 1 . 2]" 1
63 1 12 LYS HA 1 15 ARG HB2 . . 3.980 2.683 2.482 3.767 . 0 0 "[ . 1 . 2]" 1
64 1 12 LYS HA 1 15 ARG HB3 . . 3.960 3.753 3.441 4.094 0.134 10 0 "[ . 1 . 2]" 1
65 1 13 LYS H 1 13 LYS HG2 . . 5.500 4.385 3.764 4.453 . 0 0 "[ . 1 . 2]" 1
66 1 13 LYS H 1 13 LYS HG3 . . 5.500 4.326 2.534 4.729 . 0 0 "[ . 1 . 2]" 1
67 1 13 LYS H 1 14 LEU H . . 5.500 2.566 2.166 2.616 . 0 0 "[ . 1 . 2]" 1
68 1 13 LYS HA 1 16 ASN H . . 4.030 3.395 3.239 3.550 . 0 0 "[ . 1 . 2]" 1
69 1 13 LYS HA 1 16 ASN HB2 . . 3.440 3.319 3.105 3.460 0.020 5 0 "[ . 1 . 2]" 1
70 1 13 LYS HA 1 16 ASN HB3 . . 3.440 2.750 2.635 2.838 . 0 0 "[ . 1 . 2]" 1
71 1 14 LEU H 1 14 LEU HA . . 2.820 2.792 2.785 2.809 . 0 0 "[ . 1 . 2]" 1
72 1 14 LEU H 1 14 LEU HB2 . . 2.590 2.389 2.341 2.476 . 0 0 "[ . 1 . 2]" 1
73 1 14 LEU H 1 14 LEU HB3 . . 2.800 2.489 2.403 2.552 . 0 0 "[ . 1 . 2]" 1
74 1 14 LEU H 1 14 LEU MD1 . . 5.480 4.016 3.973 4.097 . 0 0 "[ . 1 . 2]" 1
75 1 14 LEU H 1 14 LEU MD2 . . 5.480 4.208 4.153 4.230 . 0 0 "[ . 1 . 2]" 1
76 1 14 LEU H 1 15 ARG H . . 3.680 2.754 2.685 2.792 . 0 0 "[ . 1 . 2]" 1
77 1 14 LEU HA 1 17 ALA H . . 3.490 3.533 3.500 3.570 0.080 8 0 "[ . 1 . 2]" 1
78 1 14 LEU HA 1 17 ALA MB . . 4.570 2.704 2.645 2.752 . 0 0 "[ . 1 . 2]" 1
79 1 14 LEU HB2 1 15 ARG H . . 3.490 3.824 3.796 3.864 0.374 10 0 "[ . 1 . 2]" 1
80 1 14 LEU HB3 1 15 ARG H . . 3.150 2.503 2.473 2.552 . 0 0 "[ . 1 . 2]" 1
81 1 14 LEU MD1 1 15 ARG H . . 6.530 4.613 4.523 4.746 . 0 0 "[ . 1 . 2]" 1
82 1 14 LEU MD2 1 15 ARG H . . 6.530 4.123 4.005 4.157 . 0 0 "[ . 1 . 2]" 1
83 1 15 ARG H 1 15 ARG HB2 . . 3.170 2.099 2.044 2.157 . 0 0 "[ . 1 . 2]" 1
84 1 15 ARG H 1 15 ARG HB3 . . 3.290 3.266 3.057 3.454 0.164 19 0 "[ . 1 . 2]" 1
85 1 15 ARG H 1 15 ARG HG2 . . 4.340 4.166 3.924 4.408 0.068 8 0 "[ . 1 . 2]" 1
86 1 15 ARG H 1 15 ARG QG . . 4.920 3.171 2.766 3.594 . 0 0 "[ . 1 . 2]" 1
87 1 15 ARG H 1 15 ARG HG3 . . 4.340 3.304 2.826 3.809 . 0 0 "[ . 1 . 2]" 1
88 1 15 ARG H 1 16 ASN H . . 5.110 2.903 2.830 2.928 . 0 0 "[ . 1 . 2]" 1
89 1 15 ARG HA 1 18 LEU H . . 3.520 3.498 3.443 3.526 0.006 4 0 "[ . 1 . 2]" 1
90 1 15 ARG HA 1 18 LEU HB2 . . 3.640 3.711 3.649 3.750 0.110 5 0 "[ . 1 . 2]" 1
91 1 15 ARG HB2 1 16 ASN H . . 2.960 2.954 2.656 3.251 0.291 4 0 "[ . 1 . 2]" 1
92 1 15 ARG HB3 1 16 ASN H . . 2.470 2.725 2.468 2.975 0.505 1 5 "[+ .-* 1 * *2]" 1
93 1 16 ASN HA 1 19 LYS H . . 3.670 3.589 3.509 3.684 0.014 6 0 "[ . 1 . 2]" 1
94 1 16 ASN HA 1 19 LYS QB . . 4.510 2.933 2.816 3.082 . 0 0 "[ . 1 . 2]" 1
95 1 16 ASN HB2 1 17 ALA H . . 3.690 3.784 3.752 3.807 0.117 18 0 "[ . 1 . 2]" 1
96 1 16 ASN HB3 1 17 ALA H . . 3.690 2.493 2.469 2.538 . 0 0 "[ . 1 . 2]" 1
97 1 17 ALA H 1 17 ALA HA . . 2.810 2.815 2.807 2.824 0.014 6 0 "[ . 1 . 2]" 1
98 1 17 ALA H 1 17 ALA MB . . 3.550 2.165 2.161 2.168 . 0 0 "[ . 1 . 2]" 1
99 1 17 ALA H 1 18 LEU H . . 4.220 2.583 2.534 2.618 . 0 0 "[ . 1 . 2]" 1
100 1 17 ALA HA 1 20 LYS H . . 4.130 3.342 3.256 3.498 . 0 0 "[ . 1 . 2]" 1
101 1 17 ALA HA 1 20 LYS QB . . 4.190 2.613 2.486 2.998 . 0 0 "[ . 1 . 2]" 1
102 1 17 ALA MB 1 18 LEU H . . 3.830 2.663 2.578 2.765 . 0 0 "[ . 1 . 2]" 1
103 1 18 LEU H 1 18 LEU HA . . 2.900 2.813 2.792 2.833 . 0 0 "[ . 1 . 2]" 1
104 1 18 LEU H 1 18 LEU HB2 . . 2.480 2.523 2.509 2.551 0.071 19 0 "[ . 1 . 2]" 1
105 1 18 LEU H 1 18 LEU HB3 . . 3.190 2.370 2.356 2.404 . 0 0 "[ . 1 . 2]" 1
106 1 18 LEU HA 1 21 LYS H . . 3.670 3.282 3.153 3.403 . 0 0 "[ . 1 . 2]" 1
107 1 18 LEU HA 1 21 LYS QB . . 4.350 2.584 2.413 2.862 . 0 0 "[ . 1 . 2]" 1
108 1 18 LEU QD 1 19 LYS H . . 5.230 4.008 3.948 4.073 . 0 0 "[ . 1 . 2]" 1
109 1 19 LYS H 1 19 LYS HA . . 2.800 2.820 2.795 2.831 0.031 17 0 "[ . 1 . 2]" 1
110 1 19 LYS H 1 19 LYS QB . . 3.280 2.215 2.188 2.282 . 0 0 "[ . 1 . 2]" 1
111 1 19 LYS H 1 20 LYS H . . 3.990 2.563 2.518 2.621 . 0 0 "[ . 1 . 2]" 1
112 1 19 LYS HA 1 22 LEU H . . 3.080 3.203 3.128 3.299 0.219 10 0 "[ . 1 . 2]" 1
113 1 19 LYS HA 1 22 LEU QB . . 4.560 2.551 2.340 2.988 . 0 0 "[ . 1 . 2]" 1
114 1 20 LYS H 1 20 LYS QB . . 3.850 2.204 2.171 2.272 . 0 0 "[ . 1 . 2]" 1
115 1 20 LYS H 1 20 LYS HG2 . . 4.300 4.231 3.495 4.477 0.177 5 0 "[ . 1 . 2]" 1
116 1 20 LYS H 1 20 LYS QG . . 5.010 3.477 2.423 3.917 . 0 0 "[ . 1 . 2]" 1
117 1 20 LYS H 1 20 LYS HG3 . . 4.300 3.778 2.456 4.342 0.042 13 0 "[ . 1 . 2]" 1
118 1 20 LYS H 1 21 LYS H . . 4.310 2.579 2.511 2.689 . 0 0 "[ . 1 . 2]" 1
119 1 21 LYS H 1 21 LYS HG2 . . 5.190 3.667 2.591 4.473 . 0 0 "[ . 1 . 2]" 1
120 1 21 LYS H 1 21 LYS HG3 . . 5.190 2.944 2.375 4.466 . 0 0 "[ . 1 . 2]" 1
121 1 21 LYS H 1 22 LEU H . . 3.240 2.509 2.399 2.597 . 0 0 "[ . 1 . 2]" 1
122 1 21 LYS HA 1 24 GLY H . . 4.590 3.552 2.918 4.759 0.169 10 0 "[ . 1 . 2]" 1
123 1 21 LYS QB 1 22 LEU H . . 3.460 2.806 2.602 2.959 . 0 0 "[ . 1 . 2]" 1
124 1 22 LEU H 1 22 LEU QB . . 3.280 2.253 2.178 2.357 . 0 0 "[ . 1 . 2]" 1
125 1 22 LEU H 1 22 LEU QD . . 4.960 3.376 3.120 3.785 . 0 0 "[ . 1 . 2]" 1
126 1 22 LEU H 1 23 LYS H . . 2.500 2.524 2.479 2.582 0.082 4 0 "[ . 1 . 2]" 1
127 1 22 LEU QB 1 23 LYS H . . 4.750 2.725 2.323 2.893 . 0 0 "[ . 1 . 2]" 1
128 1 22 LEU QD 1 23 LYS H . . 5.920 4.104 3.603 4.287 . 0 0 "[ . 1 . 2]" 1
129 1 23 LYS H 1 23 LYS HA . . 2.790 2.848 2.791 2.889 0.099 10 0 "[ . 1 . 2]" 1
130 1 23 LYS H 1 23 LYS QB . . 3.280 2.233 2.192 2.405 . 0 0 "[ . 1 . 2]" 1
131 1 23 LYS QB 1 24 GLY H . . 3.610 2.767 2.355 3.087 . 0 0 "[ . 1 . 2]" 1
132 1 24 GLY H 1 25 GLU H . . 3.690 2.560 2.115 3.727 0.037 5 0 "[ . 1 . 2]" 1
133 1 25 GLU H 1 25 GLU HB2 . . 3.770 2.892 2.380 3.601 . 0 0 "[ . 1 . 2]" 1
134 1 25 GLU H 1 25 GLU HB3 . . 3.770 3.271 2.453 4.012 0.242 7 0 "[ . 1 . 2]" 1
135 1 25 GLU H 1 25 GLU HG2 . . 4.670 3.992 3.041 4.794 0.124 5 0 "[ . 1 . 2]" 1
136 1 25 GLU H 1 25 GLU HG3 . . 4.670 3.618 2.385 4.765 0.095 6 0 "[ . 1 . 2]" 1
137 1 26 LYS H 1 26 LYS HA . . 2.730 2.732 2.207 2.835 0.105 10 0 "[ . 1 . 2]" 1
stop_
save_
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