NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614182 |
2nd8   |
26051 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nd8
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 423
_Distance_constraint_stats_list.Viol_total 383.354
_Distance_constraint_stats_list.Viol_max 0.248
_Distance_constraint_stats_list.Viol_rms 0.0268
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0453
_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 ASP 1.220 0.238 18 0 "[ . 1 . 2]"
1 2 ARG 1.671 0.238 18 0 "[ . 1 . 2]"
1 3 GLN 0.518 0.055 20 0 "[ . 1 . 2]"
1 4 ILE 2.056 0.137 5 0 "[ . 1 . 2]"
1 5 LYS 2.554 0.137 5 0 "[ . 1 . 2]"
1 6 ILE 3.110 0.154 17 0 "[ . 1 . 2]"
1 7 TRP 1.755 0.158 8 0 "[ . 1 . 2]"
1 8 PHE 1.343 0.069 5 0 "[ . 1 . 2]"
1 9 GLN 4.801 0.170 18 0 "[ . 1 . 2]"
1 10 ASN 1.155 0.066 8 0 "[ . 1 . 2]"
1 11 ARG 3.602 0.170 18 0 "[ . 1 . 2]"
1 12 ARG 1.355 0.185 2 0 "[ . 1 . 2]"
1 13 MET 3.881 0.248 6 0 "[ . 1 . 2]"
1 14 LYS 1.603 0.093 7 0 "[ . 1 . 2]"
1 15 TRP 3.226 0.248 6 0 "[ . 1 . 2]"
1 16 LYS 0.240 0.063 10 0 "[ . 1 . 2]"
1 17 LYS 0.257 0.060 11 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 ASP H1 1 2 ARG H . . 4.200 3.562 2.152 4.310 0.110 9 0 "[ . 1 . 2]" 1
2 1 1 ASP HA 1 2 ARG H . . 3.300 2.788 2.140 3.538 0.238 18 0 "[ . 1 . 2]" 1
3 1 1 ASP HB2 1 2 ARG H . . 4.000 3.579 2.218 4.034 0.034 12 0 "[ . 1 . 2]" 1
4 1 1 ASP HB3 1 2 ARG H . . 4.000 3.288 2.066 4.035 0.035 12 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 2 ARG HB2 . . 3.800 2.630 2.324 3.774 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG H 1 2 ARG HB3 . . 3.800 3.312 2.552 3.694 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG H 1 2 ARG QG . . 4.500 3.410 2.164 4.148 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG H 1 3 GLN H . . 3.500 2.275 1.894 2.855 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG HA 1 3 GLN H . . 3.500 3.488 3.311 3.555 0.055 20 0 "[ . 1 . 2]" 1
10 1 2 ARG HB2 1 3 GLN H . . 4.000 3.076 2.023 4.006 0.006 12 0 "[ . 1 . 2]" 1
11 1 2 ARG HB3 1 3 GLN H . . 4.000 3.066 1.941 4.022 0.022 7 0 "[ . 1 . 2]" 1
12 1 2 ARG QG 1 3 GLN H . . 4.500 3.954 2.064 4.526 0.026 7 0 "[ . 1 . 2]" 1
13 1 3 GLN H 1 3 GLN QG . . 4.800 3.533 2.033 4.140 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLN H 1 4 ILE H . . 4.500 2.745 2.313 3.207 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLN HA 1 4 ILE H . . 4.500 3.560 3.546 3.570 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLN HB2 1 4 ILE H . . 3.500 3.064 1.950 3.519 0.019 12 0 "[ . 1 . 2]" 1
17 1 3 GLN HB3 1 4 ILE H . . 3.500 2.406 1.946 3.483 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLN QG 1 4 ILE H . . 3.800 3.386 2.634 3.813 0.013 12 0 "[ . 1 . 2]" 1
19 1 4 ILE H 1 4 ILE MD . . 4.000 3.598 1.886 3.850 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE H 1 4 ILE HG12 . . 3.500 2.306 1.946 3.409 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE H 1 4 ILE MG . . 3.500 2.743 2.123 3.408 . 0 0 "[ . 1 . 2]" 1
22 1 4 ILE H 1 5 LYS H . . 3.500 2.499 1.867 3.636 0.136 15 0 "[ . 1 . 2]" 1
23 1 4 ILE HA 1 5 LYS H . . 3.500 3.244 2.342 3.545 0.045 20 0 "[ . 1 . 2]" 1
24 1 4 ILE HB 1 5 LYS H . . 4.000 3.890 2.288 4.129 0.129 16 0 "[ . 1 . 2]" 1
25 1 4 ILE MG 1 5 LYS H . . 4.000 4.015 3.731 4.137 0.137 5 0 "[ . 1 . 2]" 1
26 1 5 LYS H 1 5 LYS QD . . 4.200 3.223 1.903 4.240 0.040 9 0 "[ . 1 . 2]" 1
27 1 5 LYS H 1 5 LYS QG . . 3.900 2.863 1.921 3.924 0.024 20 0 "[ . 1 . 2]" 1
28 1 5 LYS H 1 6 ILE H . . 3.800 3.094 2.102 3.836 0.036 9 0 "[ . 1 . 2]" 1
29 1 5 LYS HA 1 6 ILE H . . 3.800 3.011 2.264 3.571 . 0 0 "[ . 1 . 2]" 1
30 1 5 LYS QB 1 6 ILE H . . 4.000 3.538 2.204 4.049 0.049 7 0 "[ . 1 . 2]" 1
31 1 5 LYS QD 1 6 ILE H . . 4.500 4.332 2.705 4.525 0.025 2 0 "[ . 1 . 2]" 1
32 1 5 LYS QG 1 6 ILE H . . 4.500 3.679 1.937 4.623 0.123 9 0 "[ . 1 . 2]" 1
33 1 6 ILE H 1 6 ILE HB . . 3.500 3.618 3.606 3.654 0.154 17 0 "[ . 1 . 2]" 1
34 1 6 ILE H 1 6 ILE MD . . 3.800 3.403 1.913 3.839 0.039 18 0 "[ . 1 . 2]" 1
35 1 6 ILE H 1 6 ILE HG12 . . 3.500 3.006 2.128 3.524 0.024 15 0 "[ . 1 . 2]" 1
36 1 6 ILE H 1 6 ILE MG . . 3.500 2.443 1.941 3.269 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE H 1 7 TRP H . . 4.000 2.513 1.931 2.815 . 0 0 "[ . 1 . 2]" 1
38 1 6 ILE HA 1 7 TRP H . . 4.000 3.485 3.370 3.507 . 0 0 "[ . 1 . 2]" 1
39 1 6 ILE HA 1 8 PHE H . . 4.900 4.797 4.284 4.909 0.009 17 0 "[ . 1 . 2]" 1
40 1 6 ILE HB 1 7 TRP H . . 3.900 3.824 3.614 3.907 0.007 2 0 "[ . 1 . 2]" 1
41 1 6 ILE MD 1 7 TRP H . . 3.800 2.703 2.095 3.270 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE MD 1 8 PHE H . . 4.900 4.697 3.876 4.911 0.011 17 0 "[ . 1 . 2]" 1
43 1 6 ILE HG12 1 7 TRP H . . 4.500 3.630 1.946 4.524 0.024 15 0 "[ . 1 . 2]" 1
44 1 7 TRP H 1 7 TRP HB2 . . 3.800 2.436 2.376 2.659 . 0 0 "[ . 1 . 2]" 1
45 1 7 TRP H 1 7 TRP HB3 . . 3.800 2.737 2.595 3.375 . 0 0 "[ . 1 . 2]" 1
46 1 7 TRP H 1 8 PHE H . . 3.500 2.573 1.979 2.799 . 0 0 "[ . 1 . 2]" 1
47 1 7 TRP HA 1 7 TRP HD1 . . 4.200 3.771 3.151 4.141 . 0 0 "[ . 1 . 2]" 1
48 1 7 TRP HA 1 7 TRP HE3 . . 4.400 3.584 2.987 4.398 . 0 0 "[ . 1 . 2]" 1
49 1 7 TRP HA 1 8 PHE H . . 3.500 3.547 3.265 3.569 0.069 5 0 "[ . 1 . 2]" 1
50 1 7 TRP HA 1 9 GLN H . . 4.200 3.901 3.101 4.202 0.002 16 0 "[ . 1 . 2]" 1
51 1 7 TRP HB2 1 8 PHE H . . 3.800 3.611 3.536 3.806 0.006 8 0 "[ . 1 . 2]" 1
52 1 7 TRP HB3 1 8 PHE H . . 3.800 2.424 2.229 3.840 0.040 8 0 "[ . 1 . 2]" 1
53 1 7 TRP HB3 1 9 GLN H . . 4.500 4.523 4.504 4.658 0.158 8 0 "[ . 1 . 2]" 1
54 1 8 PHE H 1 8 PHE HB2 . . 3.800 2.099 2.070 2.137 . 0 0 "[ . 1 . 2]" 1
55 1 8 PHE H 1 8 PHE HB3 . . 3.500 3.307 3.193 3.451 . 0 0 "[ . 1 . 2]" 1
56 1 8 PHE H 1 9 GLN H . . 4.000 2.546 2.423 2.656 . 0 0 "[ . 1 . 2]" 1
57 1 8 PHE HA 1 8 PHE QD . . 4.200 2.743 2.291 2.997 . 0 0 "[ . 1 . 2]" 1
58 1 8 PHE HA 1 9 GLN H . . 3.500 3.383 3.273 3.451 . 0 0 "[ . 1 . 2]" 1
59 1 8 PHE HA 1 10 ASN H . . 3.800 3.643 3.387 3.804 0.004 20 0 "[ . 1 . 2]" 1
60 1 8 PHE HB2 1 9 GLN H . . 3.800 3.552 3.360 3.804 0.004 8 0 "[ . 1 . 2]" 1
61 1 8 PHE HB3 1 9 GLN H . . 3.800 3.579 3.394 3.804 0.004 8 0 "[ . 1 . 2]" 1
62 1 9 GLN H 1 9 GLN HB2 . . 3.800 2.844 2.791 2.978 . 0 0 "[ . 1 . 2]" 1
63 1 9 GLN H 1 9 GLN HB3 . . 3.800 2.262 2.234 2.282 . 0 0 "[ . 1 . 2]" 1
64 1 9 GLN H 1 9 GLN QG . . 4.000 3.860 3.813 3.896 . 0 0 "[ . 1 . 2]" 1
65 1 9 GLN H 1 10 ASN H . . 3.500 2.606 2.346 2.709 . 0 0 "[ . 1 . 2]" 1
66 1 9 GLN HA 1 10 ASN H . . 3.500 3.459 3.446 3.472 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLN HA 1 11 ARG H . . 4.000 3.394 3.357 3.454 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLN HA 1 12 ARG H . . 3.800 3.347 2.738 3.809 0.009 9 0 "[ . 1 . 2]" 1
69 1 9 GLN HB2 1 10 ASN H . . 4.200 4.245 4.230 4.266 0.066 8 0 "[ . 1 . 2]" 1
70 1 9 GLN HB3 1 10 ASN H . . 3.800 3.086 3.052 3.127 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLN HE22 1 9 GLN QG . . 3.800 2.313 2.103 2.648 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLN QG 1 10 ASN H . . 3.500 3.508 3.447 3.520 0.020 1 0 "[ . 1 . 2]" 1
73 1 9 GLN QG 1 11 ARG H . . 4.200 4.356 4.345 4.370 0.170 18 0 "[ . 1 . 2]" 1
74 1 9 GLN QG 1 12 ARG H . . 3.800 3.789 3.697 3.827 0.027 8 0 "[ . 1 . 2]" 1
75 1 10 ASN H 1 10 ASN HB2 . . 4.200 2.333 2.066 3.589 . 0 0 "[ . 1 . 2]" 1
76 1 10 ASN H 1 10 ASN HB3 . . 4.200 3.291 2.459 3.585 . 0 0 "[ . 1 . 2]" 1
77 1 10 ASN H 1 11 ARG H . . 3.800 2.670 2.643 2.718 . 0 0 "[ . 1 . 2]" 1
78 1 10 ASN H 1 12 ARG H . . 4.400 4.263 3.913 4.414 0.014 18 0 "[ . 1 . 2]" 1
79 1 10 ASN HA 1 11 ARG H . . 3.800 3.374 3.341 3.416 . 0 0 "[ . 1 . 2]" 1
80 1 10 ASN HA 1 12 ARG H . . 4.200 3.899 3.453 4.185 . 0 0 "[ . 1 . 2]" 1
81 1 10 ASN HB2 1 11 ARG H . . 4.200 3.588 3.265 4.204 0.004 10 0 "[ . 1 . 2]" 1
82 1 10 ASN HB3 1 11 ARG H . . 4.200 3.789 3.299 4.204 0.004 10 0 "[ . 1 . 2]" 1
83 1 11 ARG H 1 11 ARG QB . . 3.500 2.567 2.192 2.931 . 0 0 "[ . 1 . 2]" 1
84 1 11 ARG H 1 11 ARG QG . . 3.800 2.815 2.290 3.891 0.091 7 0 "[ . 1 . 2]" 1
85 1 11 ARG H 1 12 ARG H . . 3.500 2.336 1.899 2.583 . 0 0 "[ . 1 . 2]" 1
86 1 11 ARG HA 1 12 ARG H . . 3.500 3.277 2.910 3.467 . 0 0 "[ . 1 . 2]" 1
87 1 11 ARG QB 1 12 ARG H . . 4.200 3.478 2.928 4.037 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG QG 1 12 ARG H . . 4.000 3.448 2.139 4.020 0.020 12 0 "[ . 1 . 2]" 1
89 1 12 ARG H 1 12 ARG QB . . 3.500 2.432 2.071 3.056 . 0 0 "[ . 1 . 2]" 1
90 1 12 ARG H 1 12 ARG QG . . 3.800 3.123 2.133 3.985 0.185 2 0 "[ . 1 . 2]" 1
91 1 12 ARG H 1 13 MET H . . 3.500 2.760 1.902 3.605 0.105 15 0 "[ . 1 . 2]" 1
92 1 12 ARG HA 1 13 MET H . . 3.500 3.235 2.359 3.557 0.057 11 0 "[ . 1 . 2]" 1
93 1 12 ARG QB 1 13 MET H . . 4.200 3.150 2.012 4.056 . 0 0 "[ . 1 . 2]" 1
94 1 12 ARG QG 1 13 MET H . . 4.000 3.682 2.167 4.089 0.089 15 0 "[ . 1 . 2]" 1
95 1 13 MET H 1 13 MET HG2 . . 3.500 2.290 1.984 2.669 . 0 0 "[ . 1 . 2]" 1
96 1 13 MET H 1 13 MET HG3 . . 3.500 2.311 1.937 3.541 0.041 6 0 "[ . 1 . 2]" 1
97 1 13 MET H 1 14 LYS H . . 3.500 2.409 1.864 3.300 . 0 0 "[ . 1 . 2]" 1
98 1 13 MET H 1 15 TRP H . . 4.400 3.745 2.607 4.432 0.032 9 0 "[ . 1 . 2]" 1
99 1 13 MET HA 1 14 LYS H . . 3.500 3.487 3.424 3.553 0.053 14 0 "[ . 1 . 2]" 1
100 1 13 MET HA 1 15 TRP H . . 4.200 3.740 3.305 4.261 0.061 18 0 "[ . 1 . 2]" 1
101 1 13 MET QB 1 14 LYS H . . 3.500 2.996 2.239 3.552 0.052 19 0 "[ . 1 . 2]" 1
102 1 13 MET QB 1 15 TRP H . . 4.200 4.303 4.217 4.448 0.248 6 0 "[ . 1 . 2]" 1
103 1 13 MET HG2 1 14 LYS H . . 3.500 3.426 2.211 3.502 0.002 3 0 "[ . 1 . 2]" 1
104 1 13 MET HG3 1 14 LYS H . . 3.500 2.391 1.896 3.517 0.017 6 0 "[ . 1 . 2]" 1
105 1 14 LYS H 1 14 LYS QB . . 3.900 2.242 2.096 2.444 . 0 0 "[ . 1 . 2]" 1
106 1 14 LYS H 1 14 LYS QG . . 4.200 3.404 2.416 4.041 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS H 1 15 TRP H . . 3.800 2.850 2.397 3.259 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS HA 1 15 TRP H . . 3.800 3.000 2.762 3.358 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS QB 1 15 TRP H . . 3.800 3.664 3.188 3.893 0.093 7 0 "[ . 1 . 2]" 1
110 1 15 TRP H 1 15 TRP HB2 . . 3.500 2.312 2.071 3.582 0.082 10 0 "[ . 1 . 2]" 1
111 1 15 TRP H 1 15 TRP HB3 . . 3.500 3.160 2.419 3.518 0.018 18 0 "[ . 1 . 2]" 1
112 1 15 TRP H 1 16 LYS H . . 3.500 2.358 1.915 2.766 . 0 0 "[ . 1 . 2]" 1
113 1 15 TRP HA 1 15 TRP HE3 . . 4.200 3.159 2.148 4.188 . 0 0 "[ . 1 . 2]" 1
114 1 15 TRP HA 1 16 LYS H . . 3.500 3.478 3.370 3.527 0.027 10 0 "[ . 1 . 2]" 1
115 1 15 TRP HA 1 17 LYS H . . 4.000 3.857 3.647 4.006 0.006 19 0 "[ . 1 . 2]" 1
116 1 15 TRP HB2 1 16 LYS H . . 3.800 3.457 3.112 3.820 0.020 10 0 "[ . 1 . 2]" 1
117 1 15 TRP HB3 1 16 LYS H . . 3.800 3.248 2.839 3.863 0.063 10 0 "[ . 1 . 2]" 1
118 1 16 LYS H 1 16 LYS QD . . 3.800 2.993 2.201 3.802 0.002 14 0 "[ . 1 . 2]" 1
119 1 16 LYS H 1 16 LYS QG . . 3.800 2.223 1.951 2.512 . 0 0 "[ . 1 . 2]" 1
120 1 16 LYS H 1 17 LYS H . . 3.500 2.687 2.543 2.826 . 0 0 "[ . 1 . 2]" 1
121 1 16 LYS HA 1 17 LYS H . . 3.500 3.488 3.464 3.538 0.038 19 0 "[ . 1 . 2]" 1
122 1 16 LYS QB 1 17 LYS H . . 4.000 3.477 2.531 3.587 . 0 0 "[ . 1 . 2]" 1
123 1 16 LYS QD 1 17 LYS H . . 3.800 3.392 2.502 3.813 0.013 4 0 "[ . 1 . 2]" 1
124 1 16 LYS QG 1 17 LYS H . . 4.000 2.211 1.932 4.047 0.047 19 0 "[ . 1 . 2]" 1
125 1 17 LYS H 1 17 LYS QB . . 3.500 2.345 2.046 3.042 . 0 0 "[ . 1 . 2]" 1
126 1 17 LYS H 1 17 LYS QD . . 4.500 4.072 2.899 4.507 0.007 16 0 "[ . 1 . 2]" 1
127 1 17 LYS H 1 17 LYS QG . . 3.800 2.961 1.965 3.860 0.060 11 0 "[ . 1 . 2]" 1
stop_
save_
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