NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614166 |
2nd7   |
26050 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nd7
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 136
_Distance_constraint_stats_list.Viol_count 519
_Distance_constraint_stats_list.Viol_total 752.798
_Distance_constraint_stats_list.Viol_max 0.223
_Distance_constraint_stats_list.Viol_rms 0.0356
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0138
_Distance_constraint_stats_list.Viol_average_violations_only 0.0725
_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 0.200 0.012 15 0 "[ . 1 . 2]"
1 2 ARG 2.463 0.140 16 0 "[ . 1 . 2]"
1 3 GLN 5.515 0.134 16 0 "[ . 1 . 2]"
1 4 ILE 5.196 0.159 10 0 "[ . 1 . 2]"
1 5 LYS 9.910 0.150 17 0 "[ . 1 . 2]"
1 6 ILE 7.708 0.159 10 0 "[ . 1 . 2]"
1 7 TRP 11.284 0.223 20 0 "[ . 1 . 2]"
1 8 PHE 10.352 0.150 17 0 "[ . 1 . 2]"
1 9 GLN 5.911 0.161 20 0 "[ . 1 . 2]"
1 10 ASN 1.491 0.108 16 0 "[ . 1 . 2]"
1 11 ARG 2.354 0.119 20 0 "[ . 1 . 2]"
1 12 ARG 3.595 0.161 20 0 "[ . 1 . 2]"
1 13 MET 0.271 0.070 14 0 "[ . 1 . 2]"
1 14 LYS 0.251 0.070 14 0 "[ . 1 . 2]"
1 15 TRP 0.073 0.044 18 0 "[ . 1 . 2]"
1 16 LYS 0.517 0.140 17 0 "[ . 1 . 2]"
1 17 LYS 0.525 0.140 17 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 1 ASP QB . . 3.500 2.796 2.245 3.397 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASP H1 1 2 ARG H . . 4.000 2.813 2.084 3.214 . 0 0 "[ . 1 . 2]" 1
3 1 1 ASP HA 1 2 ARG H . . 3.300 2.977 2.974 3.006 . 0 0 "[ . 1 . 2]" 1
4 1 1 ASP HA 1 4 ILE H . . 3.800 3.809 3.806 3.812 0.012 15 0 "[ . 1 . 2]" 1
5 1 1 ASP QB 1 2 ARG H . . 4.000 3.797 3.737 4.011 0.011 20 0 "[ . 1 . 2]" 1
6 1 2 ARG H 1 2 ARG HB2 . . 3.800 2.521 2.153 3.648 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG H 1 2 ARG HB3 . . 3.800 3.020 2.551 3.604 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG H 1 2 ARG QG . . 4.500 3.428 2.058 4.025 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG H 1 3 GLN H . . 3.500 2.276 2.265 2.295 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG HA 1 3 GLN H . . 3.500 3.482 3.475 3.491 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG HA 1 4 ILE H . . 3.800 3.562 3.537 3.601 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HA 1 5 LYS H . . 3.800 3.923 3.892 3.940 0.140 16 0 "[ . 1 . 2]" 1
13 1 2 ARG HB2 1 3 GLN H . . 4.000 3.543 2.949 4.001 0.001 4 0 "[ . 1 . 2]" 1
14 1 2 ARG HB3 1 3 GLN H . . 4.000 3.296 2.846 4.001 0.001 4 0 "[ . 1 . 2]" 1
15 1 3 GLN H 1 3 GLN QG . . 4.800 2.185 2.011 2.539 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLN H 1 4 ILE H . . 4.500 2.655 2.634 2.687 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLN H 1 5 LYS H . . 4.800 4.435 4.415 4.447 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLN HA 1 4 ILE H . . 4.500 3.412 3.398 3.433 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLN HA 1 5 LYS H . . 3.500 3.612 3.605 3.618 0.118 20 0 "[ . 1 . 2]" 1
20 1 3 GLN HA 1 6 ILE H . . 3.500 3.382 3.365 3.404 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLN QB 1 4 ILE H . . 3.500 3.263 3.073 3.604 0.104 10 0 "[ . 1 . 2]" 1
22 1 3 GLN QB 1 7 TRP H . . 4.000 4.128 4.119 4.134 0.134 16 0 "[ . 1 . 2]" 1
23 1 3 GLN HE22 1 3 GLN QG . . 3.800 2.197 2.091 2.514 . 0 0 "[ . 1 . 2]" 1
24 1 4 ILE H 1 4 ILE MD . . 4.000 3.683 3.658 3.954 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE H 1 4 ILE HG12 . . 3.500 2.464 2.403 3.338 . 0 0 "[ . 1 . 2]" 1
26 1 4 ILE H 1 4 ILE MG . . 3.500 1.879 1.875 1.882 . 0 0 "[ . 1 . 2]" 1
27 1 4 ILE H 1 5 LYS H . . 3.500 2.695 2.678 2.718 . 0 0 "[ . 1 . 2]" 1
28 1 4 ILE H 1 6 ILE H . . 4.600 4.736 4.708 4.759 0.159 10 0 "[ . 1 . 2]" 1
29 1 4 ILE HA 1 5 LYS H . . 3.500 3.470 3.468 3.471 . 0 0 "[ . 1 . 2]" 1
30 1 4 ILE HA 1 7 TRP QB . . 5.000 2.976 2.964 3.021 . 0 0 "[ . 1 . 2]" 1
31 1 4 ILE HB 1 5 LYS H . . 4.000 4.066 4.063 4.070 0.070 13 0 "[ . 1 . 2]" 1
32 1 4 ILE MD 1 5 LYS H . . 4.000 3.959 2.943 4.019 0.019 10 0 "[ . 1 . 2]" 1
33 1 4 ILE HG12 1 5 LYS H . . 3.800 2.559 2.488 3.817 0.017 19 0 "[ . 1 . 2]" 1
34 1 4 ILE MG 1 5 LYS H . . 4.000 3.794 3.791 3.798 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS H 1 5 LYS QD . . 4.200 3.552 2.502 4.191 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 5 LYS QG . . 3.900 3.101 2.183 3.566 . 0 0 "[ . 1 . 2]" 1
37 1 5 LYS H 1 6 ILE H . . 3.800 2.594 2.579 2.609 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS HA 1 6 ILE H . . 3.800 3.571 3.570 3.571 . 0 0 "[ . 1 . 2]" 1
39 1 5 LYS HA 1 7 TRP H . . 4.200 4.013 4.005 4.030 . 0 0 "[ . 1 . 2]" 1
40 1 5 LYS HA 1 8 PHE H . . 3.800 3.945 3.933 3.950 0.150 17 0 "[ . 1 . 2]" 1
41 1 5 LYS HA 1 9 GLN H . . 4.400 4.257 4.233 4.297 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS QB 1 6 ILE H . . 4.000 2.239 2.039 2.290 . 0 0 "[ . 1 . 2]" 1
43 1 5 LYS QB 1 8 PHE H . . 4.900 4.935 4.904 4.944 0.044 17 0 "[ . 1 . 2]" 1
44 1 5 LYS QD 1 6 ILE H . . 4.500 4.252 3.545 4.559 0.059 16 0 "[ . 1 . 2]" 1
45 1 6 ILE H 1 6 ILE HB . . 3.500 3.610 3.606 3.612 0.112 16 0 "[ . 1 . 2]" 1
46 1 6 ILE H 1 6 ILE MD . . 3.800 3.890 3.877 3.934 0.134 7 0 "[ . 1 . 2]" 1
47 1 6 ILE H 1 6 ILE HG12 . . 3.500 3.383 3.373 3.414 . 0 0 "[ . 1 . 2]" 1
48 1 6 ILE H 1 6 ILE MG . . 3.500 2.010 1.906 2.100 . 0 0 "[ . 1 . 2]" 1
49 1 6 ILE H 1 7 TRP H . . 4.000 2.826 2.817 2.840 . 0 0 "[ . 1 . 2]" 1
50 1 6 ILE HA 1 7 TRP H . . 4.000 3.490 3.486 3.495 . 0 0 "[ . 1 . 2]" 1
51 1 6 ILE HA 1 9 GLN H . . 3.800 2.870 2.840 2.891 . 0 0 "[ . 1 . 2]" 1
52 1 6 ILE HA 1 10 ASN H . . 3.800 2.693 2.619 2.889 . 0 0 "[ . 1 . 2]" 1
53 1 6 ILE HB 1 7 TRP H . . 3.900 3.946 3.922 3.963 0.063 8 0 "[ . 1 . 2]" 1
54 1 6 ILE HB 1 9 GLN H . . 4.900 4.813 4.768 4.838 . 0 0 "[ . 1 . 2]" 1
55 1 6 ILE MD 1 7 TRP H . . 3.800 2.627 2.564 2.746 . 0 0 "[ . 1 . 2]" 1
56 1 6 ILE MD 1 10 ASN H . . 4.200 4.153 4.058 4.202 0.002 19 0 "[ . 1 . 2]" 1
57 1 6 ILE MG 1 7 TRP H . . 4.500 3.884 3.858 3.901 . 0 0 "[ . 1 . 2]" 1
58 1 7 TRP H 1 7 TRP QB . . 3.800 2.074 2.073 2.077 . 0 0 "[ . 1 . 2]" 1
59 1 7 TRP H 1 8 PHE H . . 3.500 2.950 2.942 2.964 . 0 0 "[ . 1 . 2]" 1
60 1 7 TRP HA 1 7 TRP HD1 . . 4.600 4.043 4.018 4.052 . 0 0 "[ . 1 . 2]" 1
61 1 7 TRP HA 1 7 TRP HZ3 . . 4.700 4.877 4.863 4.923 0.223 20 0 "[ . 1 . 2]" 1
62 1 7 TRP HA 1 8 PHE H . . 3.500 3.544 3.542 3.546 0.046 20 0 "[ . 1 . 2]" 1
63 1 7 TRP HA 1 9 GLN H . . 4.500 4.583 4.559 4.600 0.100 16 0 "[ . 1 . 2]" 1
64 1 7 TRP HA 1 10 ASN H . . 4.700 4.707 4.690 4.761 0.061 20 0 "[ . 1 . 2]" 1
65 1 7 TRP QB 1 7 TRP HZ3 . . 5.200 5.049 5.040 5.051 . 0 0 "[ . 1 . 2]" 1
66 1 7 TRP QB 1 8 PHE H . . 3.800 2.648 2.629 2.654 . 0 0 "[ . 1 . 2]" 1
67 1 7 TRP QB 1 9 GLN H . . 4.500 4.186 4.174 4.190 . 0 0 "[ . 1 . 2]" 1
68 1 7 TRP HD1 1 8 PHE QE . . 5.000 5.020 5.015 5.022 0.022 10 0 "[ . 1 . 2]" 1
69 1 7 TRP HZ3 1 8 PHE QE . . 5.000 5.056 5.050 5.076 0.076 20 0 "[ . 1 . 2]" 1
70 1 8 PHE H 1 8 PHE QB . . 3.800 2.956 2.951 2.973 . 0 0 "[ . 1 . 2]" 1
71 1 8 PHE H 1 9 GLN H . . 4.000 1.869 1.865 1.880 . 0 0 "[ . 1 . 2]" 1
72 1 8 PHE H 1 10 ASN H . . 4.800 3.647 3.630 3.704 . 0 0 "[ . 1 . 2]" 1
73 1 8 PHE HA 1 8 PHE QD . . 4.400 2.945 2.923 3.019 . 0 0 "[ . 1 . 2]" 1
74 1 8 PHE HA 1 9 GLN H . . 3.500 3.349 3.337 3.357 . 0 0 "[ . 1 . 2]" 1
75 1 8 PHE HA 1 11 ARG H . . 4.000 4.059 4.046 4.119 0.119 20 0 "[ . 1 . 2]" 1
76 1 8 PHE QB 1 9 GLN H . . 3.800 3.349 3.338 3.384 . 0 0 "[ . 1 . 2]" 1
77 1 8 PHE QB 1 11 ARG H . . 5.000 5.054 5.027 5.068 0.068 16 0 "[ . 1 . 2]" 1
78 1 8 PHE QE 1 9 GLN HE22 . . 4.700 4.804 4.798 4.820 0.120 15 0 "[ . 1 . 2]" 1
79 1 9 GLN H 1 9 GLN QB . . 3.800 2.139 2.116 2.149 . 0 0 "[ . 1 . 2]" 1
80 1 9 GLN H 1 9 GLN QG . . 4.000 3.546 3.497 3.826 . 0 0 "[ . 1 . 2]" 1
81 1 9 GLN H 1 10 ASN H . . 3.500 2.310 2.297 2.343 . 0 0 "[ . 1 . 2]" 1
82 1 9 GLN H 1 11 ARG H . . 5.000 4.189 4.154 4.285 . 0 0 "[ . 1 . 2]" 1
83 1 9 GLN HA 1 9 GLN HE22 . . 3.800 3.461 3.369 3.622 . 0 0 "[ . 1 . 2]" 1
84 1 9 GLN HA 1 10 ASN H . . 3.500 3.433 3.412 3.446 . 0 0 "[ . 1 . 2]" 1
85 1 9 GLN HA 1 12 ARG H . . 3.800 2.712 2.671 2.985 . 0 0 "[ . 1 . 2]" 1
86 1 9 GLN QB 1 10 ASN H . . 3.800 3.054 3.020 3.112 . 0 0 "[ . 1 . 2]" 1
87 1 9 GLN QB 1 12 ARG H . . 4.500 4.200 4.130 4.285 . 0 0 "[ . 1 . 2]" 1
88 1 9 GLN HE22 1 9 GLN QG . . 3.800 2.382 2.343 2.551 . 0 0 "[ . 1 . 2]" 1
89 1 9 GLN QG 1 12 ARG H . . 4.300 4.409 4.374 4.461 0.161 20 0 "[ . 1 . 2]" 1
90 1 10 ASN H 1 11 ARG H . . 3.800 2.706 2.672 2.735 . 0 0 "[ . 1 . 2]" 1
91 1 10 ASN HA 1 11 ARG H . . 3.800 3.463 3.455 3.488 . 0 0 "[ . 1 . 2]" 1
92 1 10 ASN HA 1 12 ARG H . . 4.200 4.199 4.029 4.228 0.028 11 0 "[ . 1 . 2]" 1
93 1 10 ASN HA 1 13 MET QB . . 4.800 4.332 2.870 4.810 0.010 14 0 "[ . 1 . 2]" 1
94 1 10 ASN QB 1 12 ARG H . . 4.500 4.551 4.520 4.608 0.108 16 0 "[ . 1 . 2]" 1
95 1 11 ARG H 1 11 ARG QB . . 3.500 2.830 2.571 3.056 . 0 0 "[ . 1 . 2]" 1
96 1 11 ARG H 1 11 ARG QG . . 3.800 2.184 1.973 2.405 . 0 0 "[ . 1 . 2]" 1
97 1 11 ARG H 1 12 ARG H . . 3.500 2.031 1.963 2.333 . 0 0 "[ . 1 . 2]" 1
98 1 11 ARG H 1 13 MET H . . 4.800 4.176 3.674 4.431 . 0 0 "[ . 1 . 2]" 1
99 1 11 ARG HA 1 12 ARG H . . 3.500 3.326 3.273 3.449 . 0 0 "[ . 1 . 2]" 1
100 1 11 ARG QB 1 12 ARG H . . 4.200 3.633 2.951 3.854 . 0 0 "[ . 1 . 2]" 1
101 1 11 ARG QG 1 12 ARG H . . 4.000 3.164 2.365 4.023 0.023 4 0 "[ . 1 . 2]" 1
102 1 12 ARG H 1 12 ARG QB . . 3.500 2.412 2.199 2.933 . 0 0 "[ . 1 . 2]" 1
103 1 12 ARG H 1 12 ARG QG . . 3.800 3.224 2.299 3.804 0.004 6 0 "[ . 1 . 2]" 1
104 1 12 ARG H 1 13 MET H . . 3.500 2.656 2.147 2.884 . 0 0 "[ . 1 . 2]" 1
105 1 12 ARG HA 1 13 MET H . . 3.500 2.934 2.736 3.409 . 0 0 "[ . 1 . 2]" 1
106 1 12 ARG HA 1 15 TRP H . . 3.500 2.949 2.632 3.488 . 0 0 "[ . 1 . 2]" 1
107 1 12 ARG QB 1 13 MET H . . 4.200 3.782 3.397 4.047 . 0 0 "[ . 1 . 2]" 1
108 1 12 ARG QB 1 15 TRP H . . 4.200 3.521 3.008 4.244 0.044 18 0 "[ . 1 . 2]" 1
109 1 12 ARG QG 1 15 TRP H . . 4.000 3.907 3.460 4.001 0.001 3 0 "[ . 1 . 2]" 1
110 1 13 MET H 1 13 MET QG . . 3.500 2.021 1.908 2.251 . 0 0 "[ . 1 . 2]" 1
111 1 13 MET H 1 14 LYS H . . 3.500 2.751 2.636 3.081 . 0 0 "[ . 1 . 2]" 1
112 1 13 MET HA 1 14 LYS H . . 3.500 3.499 3.479 3.570 0.070 14 0 "[ . 1 . 2]" 1
113 1 13 MET QB 1 14 LYS H . . 3.500 3.340 1.934 3.501 0.001 1 0 "[ . 1 . 2]" 1
114 1 13 MET QG 1 14 LYS H . . 3.500 2.333 2.010 3.556 0.056 14 0 "[ . 1 . 2]" 1
115 1 14 LYS H 1 14 LYS QB . . 3.900 2.634 2.310 2.909 . 0 0 "[ . 1 . 2]" 1
116 1 14 LYS H 1 14 LYS QD . . 4.200 3.286 1.930 4.074 . 0 0 "[ . 1 . 2]" 1
117 1 14 LYS H 1 14 LYS QG . . 4.200 2.532 1.926 4.139 . 0 0 "[ . 1 . 2]" 1
118 1 14 LYS H 1 15 TRP H . . 3.800 2.256 1.962 2.743 . 0 0 "[ . 1 . 2]" 1
119 1 14 LYS HA 1 15 TRP H . . 3.800 3.465 3.398 3.509 . 0 0 "[ . 1 . 2]" 1
120 1 14 LYS QB 1 15 TRP H . . 3.800 3.436 2.701 3.707 . 0 0 "[ . 1 . 2]" 1
121 1 14 LYS QD 1 15 TRP H . . 3.500 3.224 2.001 3.482 . 0 0 "[ . 1 . 2]" 1
122 1 15 TRP H 1 15 TRP QB . . 3.500 2.247 2.053 2.474 . 0 0 "[ . 1 . 2]" 1
123 1 15 TRP H 1 16 LYS H . . 3.500 2.772 2.403 2.914 . 0 0 "[ . 1 . 2]" 1
124 1 15 TRP HA 1 15 TRP HD1 . . 4.200 3.611 3.307 4.009 . 0 0 "[ . 1 . 2]" 1
125 1 15 TRP HA 1 15 TRP HE3 . . 4.000 3.683 3.222 3.999 . 0 0 "[ . 1 . 2]" 1
126 1 15 TRP HA 1 16 LYS H . . 3.500 3.088 2.888 3.500 . 0 0 "[ . 1 . 2]" 1
127 1 15 TRP QB 1 15 TRP HZ3 . . 4.800 4.744 4.673 4.799 . 0 0 "[ . 1 . 2]" 1
128 1 15 TRP QB 1 16 LYS H . . 3.800 3.508 2.801 3.806 0.006 12 0 "[ . 1 . 2]" 1
129 1 16 LYS H 1 16 LYS QD . . 3.800 3.168 1.966 3.832 0.032 6 0 "[ . 1 . 2]" 1
130 1 16 LYS H 1 17 LYS H . . 3.500 2.516 1.915 3.579 0.079 17 0 "[ . 1 . 2]" 1
131 1 16 LYS HA 1 17 LYS H . . 3.500 3.437 2.370 3.560 0.060 6 0 "[ . 1 . 2]" 1
132 1 16 LYS QB 1 17 LYS H . . 4.000 3.212 1.957 3.857 . 0 0 "[ . 1 . 2]" 1
133 1 16 LYS QD 1 17 LYS H . . 3.800 3.304 1.941 3.940 0.140 17 0 "[ . 1 . 2]" 1
134 1 17 LYS H 1 17 LYS QB . . 3.500 2.470 2.044 3.006 . 0 0 "[ . 1 . 2]" 1
135 1 17 LYS H 1 17 LYS QD . . 4.500 3.916 2.172 4.507 0.007 5 0 "[ . 1 . 2]" 1
136 1 17 LYS H 1 17 LYS QG . . 3.800 2.647 2.026 3.858 0.058 5 0 "[ . 1 . 2]" 1
stop_
save_
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