NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401888 |
1wbr   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wbr
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 127
_Distance_constraint_stats_list.Viol_count 1072
_Distance_constraint_stats_list.Viol_total 7856.282
_Distance_constraint_stats_list.Viol_max 0.629
_Distance_constraint_stats_list.Viol_rms 0.1426
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0604
_Distance_constraint_stats_list.Viol_average_violations_only 0.2290
_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 GLN 25.939 0.544 32 31 "[***-******** ******************+]"
1 3 ALA 16.645 0.544 32 31 "[***-******** ******************+]"
1 4 GLU 7.294 0.278 15 0 "[ . 1 . 2 . 3 ]"
1 5 ARG 40.950 0.629 7 32 [**-***+*************************]
1 6 MET 41.052 0.629 7 32 [*-****+*************************]
1 7 SER 46.025 0.625 6 32 [*-***+**************************]
1 8 GLN 40.331 0.588 4 19 "[**-+.* **** ** * ** .** *** ]"
1 9 ILE 48.144 0.626 26 28 "[****** ******** **** -**.+******]"
1 10 LYS 27.572 0.626 26 28 "[****** ******** **** -**.+******]"
1 11 ARG 48.310 0.625 6 18 "[ * .+ *** *** * *** .***-** ]"
1 12 LEU 32.346 0.573 5 27 "[****+** ************* *****-* ]"
1 13 LEU 30.079 0.603 4 27 "[***+*** ***-********* ******* ]"
1 14 SER 13.167 0.591 15 2 "[ - . 1 + 2 . 3 ]"
1 15 GLU 3.904 0.591 15 2 "[ - . 1 + 2 . 3 ]"
1 16 LYS 13.677 0.585 23 1 "[ . 1 . 2 + . 3 ]"
1 17 LYS 4.415 0.585 23 1 "[ . 1 . 2 + . 3 ]"
1 18 THR 0.183 0.092 17 0 "[ . 1 . 2 . 3 ]"
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 GLN H 1 2 GLN HA 1.800 . 2.900 2.926 2.903 2.940 0.040 3 0 "[ . 1 . 2 . 3 ]" 1
2 1 2 GLN H 1 2 GLN QB 1.800 . 2.900 2.368 2.243 2.497 . 0 0 "[ . 1 . 2 . 3 ]" 1
3 1 2 GLN H 1 2 GLN QG 1.800 . 5.500 3.419 2.490 4.120 . 0 0 "[ . 1 . 2 . 3 ]" 1
4 1 2 GLN H 1 3 ALA MB 1.800 . 4.000 3.729 3.594 3.839 . 0 0 "[ . 1 . 2 . 3 ]" 1
5 1 2 GLN H 1 5 ARG H 1.800 . 5.500 5.765 5.668 6.016 0.516 3 1 "[ + . 1 . 2 . 3 ]" 1
6 1 2 GLN HA 1 3 ALA H 1.800 . 2.900 3.419 3.395 3.444 0.544 32 31 "[***-******** ******************+]" 1
7 1 3 ALA H 1 3 ALA HA 1.800 . 2.900 2.862 2.781 2.916 0.016 3 0 "[ . 1 . 2 . 3 ]" 1
8 1 3 ALA H 1 3 ALA MB 1.800 . 2.900 2.144 2.120 2.197 . 0 0 "[ . 1 . 2 . 3 ]" 1
9 1 3 ALA MB 1 5 ARG HG3 1.800 . 5.500 4.655 4.337 4.801 . 0 0 "[ . 1 . 2 . 3 ]" 1
10 1 3 ALA MB 1 6 MET H 1.800 . 4.000 2.927 2.518 3.859 . 0 0 "[ . 1 . 2 . 3 ]" 1
11 1 3 ALA MB 1 7 SER H 1.800 . 5.500 4.273 3.661 4.701 . 0 0 "[ . 1 . 2 . 3 ]" 1
12 1 4 GLU H 1 4 GLU HA 1.800 . 2.900 2.947 2.927 2.956 0.056 7 0 "[ . 1 . 2 . 3 ]" 1
13 1 4 GLU H 1 5 ARG H 1.800 . 5.500 2.994 2.691 4.460 . 0 0 "[ . 1 . 2 . 3 ]" 1
14 1 4 GLU HA 1 4 GLU HB2 1.800 . 2.900 2.732 2.341 3.021 0.121 26 0 "[ . 1 . 2 . 3 ]" 1
15 1 4 GLU HA 1 4 GLU HB3 1.800 . 2.900 2.661 2.323 3.018 0.118 5 0 "[ . 1 . 2 . 3 ]" 1
16 1 4 GLU HA 1 5 ARG H 1.800 . 2.900 3.014 2.232 3.178 0.278 15 0 "[ . 1 . 2 . 3 ]" 1
17 1 5 ARG H 1 5 ARG HB2 1.800 . 2.900 2.562 2.017 2.843 . 0 0 "[ . 1 . 2 . 3 ]" 1
18 1 5 ARG H 1 5 ARG HB3 1.800 . 2.900 2.691 2.407 3.345 0.445 3 0 "[ . 1 . 2 . 3 ]" 1
19 1 5 ARG H 1 5 ARG HG2 1.800 . 5.500 4.658 4.285 4.746 . 0 0 "[ . 1 . 2 . 3 ]" 1
20 1 5 ARG H 1 5 ARG HG3 1.800 . 5.500 4.375 3.780 4.584 . 0 0 "[ . 1 . 2 . 3 ]" 1
21 1 5 ARG H 1 6 MET H 1.800 . 5.500 2.467 2.217 3.928 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 5 ARG HA 1 5 ARG HB2 1.800 . 2.900 2.576 2.420 2.925 0.025 3 0 "[ . 1 . 2 . 3 ]" 1
23 1 5 ARG HA 1 5 ARG HG3 1.800 . 2.900 2.700 2.021 3.120 0.220 25 0 "[ . 1 . 2 . 3 ]" 1
24 1 5 ARG HA 1 6 MET H 1.800 . 2.900 3.465 2.503 3.529 0.629 7 31 "[** -**+*************************]" 1
25 1 5 ARG HA 1 8 GLN HB2 1.800 . 2.900 3.008 2.921 3.149 0.249 22 0 "[ . 1 . 2 . 3 ]" 1
26 1 5 ARG HA 1 8 GLN HB3 1.800 . 2.900 2.982 2.844 3.198 0.298 11 0 "[ . 1 . 2 . 3 ]" 1
27 1 5 ARG HB2 1 5 ARG QD 1.800 . 5.500 2.437 2.112 3.206 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 5 ARG HB3 1 5 ARG QD 1.800 . 4.000 3.327 2.366 3.625 . 0 0 "[ . 1 . 2 . 3 ]" 1
29 1 5 ARG HG3 1 9 ILE HG13 1.800 . 5.500 4.627 3.698 5.600 0.100 31 0 "[ . 1 . 2 . 3 ]" 1
30 1 6 MET H 1 6 MET ME 1.800 . 2.900 2.066 1.939 2.240 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 6 MET H 1 6 MET HG3 1.800 . 5.500 3.383 1.926 4.715 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 6 MET H 1 7 SER H 1.800 . 5.500 2.554 2.297 2.724 . 0 0 "[ . 1 . 2 . 3 ]" 1
33 1 6 MET H 1 9 ILE H 1.800 . 5.500 5.331 4.808 5.567 0.067 32 0 "[ . 1 . 2 . 3 ]" 1
34 1 6 MET HA 1 7 SER H 1.800 . 2.900 3.444 3.412 3.473 0.573 30 32 [*-***************************+**] 1
35 1 6 MET HA 1 9 ILE H 1.800 . 5.500 3.722 3.319 3.980 . 0 0 "[ . 1 . 2 . 3 ]" 1
36 1 6 MET HA 1 9 ILE HB 1.800 . 4.000 4.041 2.840 4.277 0.277 32 0 "[ . 1 . 2 . 3 ]" 1
37 1 6 MET HA 1 9 ILE HG13 1.800 . 5.500 2.755 1.986 3.861 . 0 0 "[ . 1 . 2 . 3 ]" 1
38 1 6 MET HB2 1 7 SER H 1.800 . 4.000 3.295 2.534 4.304 0.304 2 0 "[ . 1 . 2 . 3 ]" 1
39 1 6 MET ME 1 6 MET HG3 1.800 . 5.500 2.914 2.170 3.386 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 6 MET ME 1 7 SER H 1.800 . 4.000 3.000 1.907 3.633 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 7 SER H 1 7 SER HB2 1.800 . 2.900 2.532 2.056 3.034 0.134 4 0 "[ . 1 . 2 . 3 ]" 1
42 1 7 SER H 1 7 SER HB3 1.800 . 2.900 2.679 2.143 3.070 0.170 26 0 "[ . 1 . 2 . 3 ]" 1
43 1 7 SER H 1 11 ARG HG2 1.800 . 5.500 5.856 5.680 6.125 0.625 6 5 "[ .+ * . 2- .* * ]" 1
44 1 7 SER HA 1 7 SER HB2 1.800 . 2.900 2.568 2.313 2.807 . 0 0 "[ . 1 . 2 . 3 ]" 1
45 1 7 SER HA 1 8 GLN H 1.800 . 2.900 3.347 3.178 3.488 0.588 4 9 "[**-+. 1** *. 2 .* *3 ]" 1
46 1 7 SER HB2 1 8 GLN H 1.800 . 5.500 4.117 3.272 4.477 . 0 0 "[ . 1 . 2 . 3 ]" 1
47 1 7 SER HB3 1 8 GLN H 1.800 . 5.500 3.339 2.409 3.862 . 0 0 "[ . 1 . 2 . 3 ]" 1
48 1 8 GLN H 1 8 GLN HA 1.800 . 2.900 2.897 2.798 2.946 0.046 31 0 "[ . 1 . 2 . 3 ]" 1
49 1 8 GLN H 1 8 GLN HB2 1.800 . 4.000 2.540 2.299 2.786 . 0 0 "[ . 1 . 2 . 3 ]" 1
50 1 8 GLN H 1 8 GLN HB3 1.800 . 2.900 2.693 2.468 2.842 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 8 GLN H 1 8 GLN HG2 1.800 . 5.500 4.598 4.426 4.755 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 8 GLN H 1 8 GLN HG3 1.800 . 5.500 4.468 4.275 4.738 . 0 0 "[ . 1 . 2 . 3 ]" 1
53 1 8 GLN H 1 9 ILE H 1.800 . 2.900 2.471 2.129 2.863 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 8 GLN H 1 9 ILE HG12 1.800 . 5.500 4.700 4.154 5.514 0.014 2 0 "[ . 1 . 2 . 3 ]" 1
55 1 8 GLN HA 1 9 ILE H 1.800 . 2.900 3.389 3.250 3.485 0.585 27 19 "[****.* **-* ** * ** .*+ *** ]" 1
56 1 8 GLN HA 1 9 ILE HG12 1.800 . 5.500 5.607 5.449 5.699 0.199 30 0 "[ . 1 . 2 . 3 ]" 1
57 1 8 GLN HA 1 11 ARG QB 1.800 . 4.000 3.374 2.450 3.845 . 0 0 "[ . 1 . 2 . 3 ]" 1
58 1 8 GLN HA 1 11 ARG QD 1.800 . 2.900 2.349 1.840 2.780 . 0 0 "[ . 1 . 2 . 3 ]" 1
59 1 8 GLN HB2 1 9 ILE H 1.800 . 5.500 4.002 3.522 4.300 . 0 0 "[ . 1 . 2 . 3 ]" 1
60 1 8 GLN HB2 1 11 ARG QD 1.800 . 5.500 4.156 3.501 4.572 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 8 GLN HB3 1 9 ILE H 1.800 . 5.500 3.064 2.261 3.738 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 8 GLN HG3 1 11 ARG QD 1.800 . 5.500 3.776 2.321 4.802 . 0 0 "[ . 1 . 2 . 3 ]" 1
63 1 9 ILE H 1 9 ILE HB 1.800 . 2.900 2.689 2.527 2.885 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 9 ILE H 1 9 ILE MD 1.800 . 5.500 3.653 3.579 3.727 . 0 0 "[ . 1 . 2 . 3 ]" 1
65 1 9 ILE H 1 9 ILE HG12 1.800 . 2.900 2.993 2.705 3.112 0.212 11 0 "[ . 1 . 2 . 3 ]" 1
66 1 9 ILE H 1 9 ILE HG13 1.800 . 2.900 1.986 1.875 2.118 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 9 ILE H 1 9 ILE MG 1.800 . 4.000 3.740 3.715 3.769 . 0 0 "[ . 1 . 2 . 3 ]" 1
68 1 9 ILE H 1 10 LYS H 1.800 . 5.500 2.899 2.282 3.754 . 0 0 "[ . 1 . 2 . 3 ]" 1
69 1 9 ILE HA 1 9 ILE MG 1.800 . 2.900 2.242 2.138 2.340 . 0 0 "[ . 1 . 2 . 3 ]" 1
70 1 9 ILE HA 1 10 LYS H 1.800 . 2.900 3.454 3.366 3.526 0.626 26 28 "[****** ******** **** -**.+******]" 1
71 1 9 ILE HA 1 12 LEU HG 1.800 . 5.500 5.369 3.814 5.688 0.188 19 0 "[ . 1 . 2 . 3 ]" 1
72 1 9 ILE HB 1 9 ILE HG13 1.800 . 2.900 2.437 2.370 2.508 . 0 0 "[ . 1 . 2 . 3 ]" 1
73 1 9 ILE HG12 1 9 ILE MG 1.800 . 2.900 2.386 2.282 2.466 . 0 0 "[ . 1 . 2 . 3 ]" 1
74 1 9 ILE HG13 1 10 LYS H 1.800 . 4.000 3.933 3.426 4.209 0.209 21 0 "[ . 1 . 2 . 3 ]" 1
75 1 10 LYS H 1 10 LYS HB2 1.800 . 2.900 2.409 2.184 3.325 0.425 4 0 "[ . 1 . 2 . 3 ]" 1
76 1 10 LYS H 1 10 LYS QD 1.800 . 2.900 2.416 2.006 2.776 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 10 LYS H 1 10 LYS QG 1.800 . 5.500 3.376 2.034 3.830 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 10 LYS HA 1 10 LYS HB2 1.800 . 2.900 2.964 2.236 3.023 0.123 9 0 "[ . 1 . 2 . 3 ]" 1
79 1 10 LYS HA 1 11 ARG H 1.800 . 2.900 3.029 2.796 3.460 0.560 14 2 "[ . 1 +. 2 . -3 ]" 1
80 1 10 LYS HA 1 12 LEU MD2 1.800 . 5.500 4.464 3.873 4.658 . 0 0 "[ . 1 . 2 . 3 ]" 1
81 1 10 LYS HA 1 13 LEU MD2 1.800 . 5.500 4.418 4.132 4.589 . 0 0 "[ . 1 . 2 . 3 ]" 1
82 1 11 ARG H 1 11 ARG QB 1.800 . 2.900 2.471 2.084 3.024 0.124 1 0 "[ . 1 . 2 . 3 ]" 1
83 1 11 ARG H 1 11 ARG HG3 1.800 . 2.900 2.642 1.807 3.357 0.457 5 0 "[ . 1 . 2 . 3 ]" 1
84 1 11 ARG HA 1 11 ARG HG2 1.800 . 2.900 2.973 2.151 3.439 0.539 27 2 "[ . 1 . - . + 3 ]" 1
85 1 11 ARG HA 1 12 LEU H 1.800 . 2.900 3.325 3.059 3.430 0.530 13 14 "[ * .* *** + * * *2* .* * -* ]" 1
86 1 11 ARG HA 1 14 SER HB2 1.800 . 5.500 3.374 1.841 5.529 0.029 22 0 "[ . 1 . 2 . 3 ]" 1
87 1 11 ARG HA 1 14 SER HB3 1.800 . 5.500 3.794 1.855 5.556 0.056 27 0 "[ . 1 . 2 . 3 ]" 1
88 1 11 ARG QB 1 11 ARG QD 1.800 . 2.900 2.162 1.985 2.363 . 0 0 "[ . 1 . 2 . 3 ]" 1
89 1 11 ARG QB 1 14 SER H 1.800 . 5.500 4.473 3.432 5.174 . 0 0 "[ . 1 . 2 . 3 ]" 1
90 1 11 ARG HG3 1 14 SER H 1.800 . 5.500 5.627 5.178 5.859 0.359 17 0 "[ . 1 . 2 . 3 ]" 1
91 1 12 LEU H 1 12 LEU QB 1.800 . 4.000 2.823 2.752 2.892 . 0 0 "[ . 1 . 2 . 3 ]" 1
92 1 12 LEU H 1 12 LEU MD1 1.800 . 5.500 3.699 3.641 3.818 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 12 LEU H 1 12 LEU MD2 1.800 . 2.900 2.262 2.139 2.471 . 0 0 "[ . 1 . 2 . 3 ]" 1
94 1 12 LEU H 1 12 LEU HG 1.800 . 2.900 2.034 1.950 2.191 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 12 LEU HA 1 12 LEU MD1 1.800 . 5.500 3.837 3.737 3.907 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 12 LEU HA 1 12 LEU MD2 1.800 . 2.900 2.291 2.160 2.439 . 0 0 "[ . 1 . 2 . 3 ]" 1
97 1 12 LEU HA 1 13 LEU H 1.800 . 2.900 3.408 3.127 3.473 0.573 5 27 "[****+** ***-********* ******* ]" 1
98 1 13 LEU H 1 13 LEU HB2 1.800 . 2.900 2.572 2.022 3.503 0.603 4 3 "[ +. 1 *. 2 . -3 ]" 1
99 1 13 LEU H 1 13 LEU HB3 1.800 . 2.900 2.768 2.012 3.436 0.536 12 2 "[- . 1 + . 2 . 3 ]" 1
100 1 13 LEU H 1 13 LEU MD1 1.800 . 5.500 4.184 3.695 4.431 . 0 0 "[ . 1 . 2 . 3 ]" 1
101 1 13 LEU H 1 13 LEU MD2 1.800 . 4.000 3.032 2.142 3.475 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 13 LEU HA 1 13 LEU MD1 1.800 . 4.000 2.617 1.836 3.541 . 0 0 "[ . 1 . 2 . 3 ]" 1
103 1 13 LEU HA 1 14 SER HB2 1.800 . 5.500 5.614 5.447 5.671 0.171 13 0 "[ . 1 . 2 . 3 ]" 1
104 1 14 SER H 1 14 SER HB2 1.800 . 2.900 2.311 2.098 2.632 . 0 0 "[ . 1 . 2 . 3 ]" 1
105 1 14 SER H 1 15 GLU H 1.800 . 5.500 4.197 2.516 4.706 . 0 0 "[ . 1 . 2 . 3 ]" 1
106 1 14 SER HA 1 14 SER HB2 1.800 . 2.900 2.776 2.507 3.018 0.118 27 0 "[ . 1 . 2 . 3 ]" 1
107 1 14 SER HA 1 15 GLU H 1.800 . 2.900 2.548 2.187 3.491 0.591 15 2 "[ - . 1 + 2 . 3 ]" 1
108 1 14 SER HB2 1 16 LYS H 1.800 . 5.500 5.209 3.661 5.703 0.203 23 0 "[ . 1 . 2 . 3 ]" 1
109 1 15 GLU H 1 15 GLU HA 1.800 . 2.900 2.849 2.294 2.991 0.091 22 0 "[ . 1 . 2 . 3 ]" 1
110 1 15 GLU H 1 15 GLU HB3 1.800 . 2.900 2.772 2.363 3.214 0.314 16 0 "[ . 1 . 2 . 3 ]" 1
111 1 15 GLU H 1 15 GLU HG2 1.800 . 5.500 3.770 2.520 4.741 . 0 0 "[ . 1 . 2 . 3 ]" 1
112 1 15 GLU HA 1 16 LYS H 1.800 . 5.500 3.023 2.170 3.640 . 0 0 "[ . 1 . 2 . 3 ]" 1
113 1 16 LYS H 1 16 LYS HA 1.800 . 2.900 2.863 2.274 2.987 0.087 17 0 "[ . 1 . 2 . 3 ]" 1
114 1 16 LYS H 1 16 LYS HB2 1.800 . 2.900 2.682 2.079 3.234 0.334 16 0 "[ . 1 . 2 . 3 ]" 1
115 1 16 LYS H 1 16 LYS HB3 1.800 . 2.900 2.981 2.605 3.326 0.426 5 0 "[ . 1 . 2 . 3 ]" 1
116 1 16 LYS H 1 16 LYS QD 1.800 . 5.500 4.609 2.841 5.073 . 0 0 "[ . 1 . 2 . 3 ]" 1
117 1 16 LYS H 1 17 LYS HB2 1.800 . 4.000 4.026 3.624 4.388 0.388 4 0 "[ . 1 . 2 . 3 ]" 1
118 1 16 LYS HA 1 16 LYS HB3 1.800 . 2.900 2.962 2.742 3.017 0.117 18 0 "[ . 1 . 2 . 3 ]" 1
119 1 16 LYS HA 1 17 LYS H 1.800 . 2.900 2.594 2.243 3.485 0.585 23 1 "[ . 1 . 2 + . 3 ]" 1
120 1 16 LYS HB3 1 16 LYS QE 1.800 . 2.900 2.260 1.827 2.961 0.061 5 0 "[ . 1 . 2 . 3 ]" 1
121 1 17 LYS H 1 17 LYS HB3 1.800 . 4.000 3.235 2.534 4.034 0.034 28 0 "[ . 1 . 2 . 3 ]" 1
122 1 17 LYS H 1 18 THR H 1.800 . 5.500 3.771 2.376 4.683 . 0 0 "[ . 1 . 2 . 3 ]" 1
123 1 17 LYS HA 1 18 THR H 1.800 . 2.900 2.425 2.064 2.992 0.092 17 0 "[ . 1 . 2 . 3 ]" 1
124 1 17 LYS HA 1 18 THR MG 1.800 . 4.000 3.192 3.009 3.457 . 0 0 "[ . 1 . 2 . 3 ]" 1
125 1 17 LYS HB3 1 17 LYS QE 1.800 . 2.900 2.208 1.675 3.115 0.215 1 0 "[ . 1 . 2 . 3 ]" 1
126 1 17 LYS QE 1 18 THR H 1.800 . 5.500 4.234 2.328 5.150 . 0 0 "[ . 1 . 2 . 3 ]" 1
127 1 17 LYS HG2 1 18 THR MG 1.800 . 4.000 3.078 2.374 3.297 . 0 0 "[ . 1 . 2 . 3 ]" 1
stop_
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