NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425525 |
2gmc   |
6437 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2gmc
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 147
_Distance_constraint_stats_list.Viol_count 261
_Distance_constraint_stats_list.Viol_total 758.528
_Distance_constraint_stats_list.Viol_max 0.370
_Distance_constraint_stats_list.Viol_rms 0.0492
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0129
_Distance_constraint_stats_list.Viol_average_violations_only 0.1453
_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 PHE 5.115 0.325 14 0 "[ . 1 . 2]"
1 2 GLN 11.995 0.323 10 0 "[ . 1 . 2]"
1 3 TRP 8.520 0.323 10 0 "[ . 1 . 2]"
1 4 GLN 13.327 0.370 6 0 "[ . 1 . 2]"
1 5 ARG 5.706 0.370 6 0 "[ . 1 . 2]"
1 6 ASN 0.145 0.040 14 0 "[ . 1 . 2]"
1 7 ILE 4.341 0.220 5 0 "[ . 1 . 2]"
1 8 ARG 10.548 0.348 19 0 "[ . 1 . 2]"
1 9 LYS 5.406 0.348 19 0 "[ . 1 . 2]"
1 10 VAL 1.214 0.152 8 0 "[ . 1 . 2]"
1 11 ARG 1.834 0.175 15 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 PHE HA 1 3 TRP H 5.000 . 5.000 4.094 3.880 4.377 . 0 0 "[ . 1 . 2]" 1
2 1 1 PHE HA 1 4 GLN H 5.000 . 5.000 3.635 3.343 4.069 . 0 0 "[ . 1 . 2]" 1
3 1 1 PHE HA 1 4 GLN HE21 5.000 . 5.000 5.136 4.558 5.325 0.325 14 0 "[ . 1 . 2]" 1
4 1 1 PHE HA 1 4 GLN HE22 5.000 . 5.000 4.895 4.477 5.258 0.258 8 0 "[ . 1 . 2]" 1
5 1 1 PHE QB 1 4 GLN H 5.870 . 5.870 5.222 5.002 5.499 . 0 0 "[ . 1 . 2]" 1
6 1 1 PHE HB2 1 2 GLN H 5.000 . 5.000 3.935 2.974 4.137 . 0 0 "[ . 1 . 2]" 1
7 1 1 PHE HB2 1 2 GLN QG 6.000 . 6.000 5.232 4.207 5.488 . 0 0 "[ . 1 . 2]" 1
8 1 1 PHE HB3 1 2 GLN H 5.000 . 5.000 4.324 4.019 4.516 . 0 0 "[ . 1 . 2]" 1
9 1 1 PHE HB3 1 2 GLN QG 6.000 . 6.000 5.561 5.397 5.756 . 0 0 "[ . 1 . 2]" 1
10 1 1 PHE QD 1 2 GLN H 6.000 . 6.000 3.622 3.363 4.328 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLN H 1 2 GLN HB2 3.500 . 3.500 3.622 3.537 3.654 0.154 15 0 "[ . 1 . 2]" 1
12 1 2 GLN H 1 2 GLN HB3 3.500 . 3.500 2.999 2.729 3.144 . 0 0 "[ . 1 . 2]" 1
13 1 2 GLN H 1 2 GLN QG 6.000 . 6.000 1.924 1.831 1.973 0.069 10 0 "[ . 1 . 2]" 1
14 1 2 GLN H 1 3 TRP H 5.000 . 5.000 2.485 2.425 2.650 . 0 0 "[ . 1 . 2]" 1
15 1 2 GLN H 1 3 TRP HA 5.000 . 5.000 5.190 5.147 5.323 0.323 10 0 "[ . 1 . 2]" 1
16 1 2 GLN H 1 3 TRP QB 5.880 . 5.880 5.395 5.341 5.429 . 0 0 "[ . 1 . 2]" 1
17 1 2 GLN H 1 4 GLN H 5.000 . 5.000 4.022 3.783 4.362 . 0 0 "[ . 1 . 2]" 1
18 1 2 GLN HA 1 3 TRP HD1 5.000 . 5.000 5.236 5.174 5.309 0.309 4 0 "[ . 1 . 2]" 1
19 1 2 GLN HA 1 4 GLN H 5.000 . 5.000 5.039 4.919 5.177 0.177 8 0 "[ . 1 . 2]" 1
20 1 2 GLN QB 1 3 TRP H 4.380 . 4.380 3.606 3.547 3.661 . 0 0 "[ . 1 . 2]" 1
21 1 2 GLN QB 1 3 TRP HA 5.880 . 5.880 4.847 4.784 4.898 . 0 0 "[ . 1 . 2]" 1
22 1 2 GLN QG 1 3 TRP H 6.000 . 6.000 2.570 2.461 2.694 . 0 0 "[ . 1 . 2]" 1
23 1 2 GLN QG 1 3 TRP HA 6.000 . 6.000 4.785 4.571 4.928 . 0 0 "[ . 1 . 2]" 1
24 1 2 GLN QG 1 3 TRP QB 6.880 . 6.880 4.135 3.800 4.332 . 0 0 "[ . 1 . 2]" 1
25 1 2 GLN QG 1 3 TRP HD1 6.000 . 6.000 3.614 3.139 3.934 . 0 0 "[ . 1 . 2]" 1
26 1 2 GLN QG 1 3 TRP HE3 6.000 . 6.000 4.433 4.170 4.601 . 0 0 "[ . 1 . 2]" 1
27 1 2 GLN QG 1 3 TRP HH2 6.000 . 6.000 5.332 5.121 5.460 . 0 0 "[ . 1 . 2]" 1
28 1 2 GLN QG 1 3 TRP HZ3 6.000 . 6.000 5.283 5.075 5.379 . 0 0 "[ . 1 . 2]" 1
29 1 3 TRP H 1 3 TRP QB 3.760 . 3.760 3.457 3.415 3.486 . 0 0 "[ . 1 . 2]" 1
30 1 3 TRP H 1 3 TRP HD1 5.000 . 5.000 4.481 4.342 4.645 . 0 0 "[ . 1 . 2]" 1
31 1 3 TRP H 1 3 TRP HE3 5.000 . 5.000 3.586 3.296 3.687 . 0 0 "[ . 1 . 2]" 1
32 1 3 TRP H 1 4 GLN H 3.500 . 3.500 2.225 2.052 2.376 . 0 0 "[ . 1 . 2]" 1
33 1 3 TRP HA 1 3 TRP HD1 5.000 . 5.000 4.464 4.419 4.526 . 0 0 "[ . 1 . 2]" 1
34 1 3 TRP HA 1 3 TRP HE3 5.000 . 5.000 4.252 4.204 4.299 . 0 0 "[ . 1 . 2]" 1
35 1 3 TRP HA 1 5 ARG H 5.000 . 5.000 3.559 3.403 3.978 . 0 0 "[ . 1 . 2]" 1
36 1 3 TRP HA 1 6 ASN QB 5.880 . 5.880 2.608 2.366 2.852 . 0 0 "[ . 1 . 2]" 1
37 1 3 TRP QB 1 3 TRP HZ3 5.690 . 5.690 5.131 5.100 5.169 . 0 0 "[ . 1 . 2]" 1
38 1 3 TRP QB 1 5 ARG H 5.880 . 5.880 4.482 4.283 4.803 . 0 0 "[ . 1 . 2]" 1
39 1 3 TRP QB 1 6 ASN QB 6.750 . 6.750 2.776 2.652 2.891 . 0 0 "[ . 1 . 2]" 1
40 1 3 TRP QB 1 7 ILE MD 6.880 . 6.880 2.423 2.277 2.572 . 0 0 "[ . 1 . 2]" 1
41 1 3 TRP QB 1 9 LYS QG 6.880 . 6.880 5.175 4.454 5.679 . 0 0 "[ . 1 . 2]" 1
42 1 3 TRP HB2 1 4 GLN H 5.000 . 5.000 4.469 4.373 4.509 . 0 0 "[ . 1 . 2]" 1
43 1 3 TRP HB3 1 4 GLN H 5.000 . 5.000 4.730 4.670 4.770 . 0 0 "[ . 1 . 2]" 1
44 1 3 TRP HD1 1 6 ASN QB 5.880 . 5.880 5.302 5.235 5.375 . 0 0 "[ . 1 . 2]" 1
45 1 3 TRP HD1 1 7 ILE MD 6.000 . 6.000 4.987 4.880 5.054 . 0 0 "[ . 1 . 2]" 1
46 1 3 TRP HD1 1 7 ILE MG 6.000 . 6.000 4.906 4.850 5.034 . 0 0 "[ . 1 . 2]" 1
47 1 3 TRP HE3 1 4 GLN H 5.000 . 5.000 3.667 3.189 3.946 . 0 0 "[ . 1 . 2]" 1
48 1 3 TRP HE3 1 4 GLN HA 5.000 . 5.000 3.140 3.025 3.223 . 0 0 "[ . 1 . 2]" 1
49 1 3 TRP HE3 1 4 GLN QB 5.880 . 5.880 4.483 4.266 4.601 . 0 0 "[ . 1 . 2]" 1
50 1 3 TRP HE3 1 7 ILE MD 6.000 . 6.000 2.255 2.154 2.473 . 0 0 "[ . 1 . 2]" 1
51 1 3 TRP HE3 1 7 ILE QG 5.880 . 5.880 4.388 4.310 4.574 . 0 0 "[ . 1 . 2]" 1
52 1 3 TRP HE3 1 7 ILE MG 6.000 . 6.000 4.065 3.878 4.326 . 0 0 "[ . 1 . 2]" 1
53 1 3 TRP HH2 1 7 ILE MD 6.000 . 6.000 4.272 4.164 4.350 . 0 0 "[ . 1 . 2]" 1
54 1 3 TRP HH2 1 7 ILE MG 6.000 . 6.000 4.823 4.590 5.030 . 0 0 "[ . 1 . 2]" 1
55 1 3 TRP HZ2 1 7 ILE MD 6.000 . 6.000 4.956 4.854 5.039 . 0 0 "[ . 1 . 2]" 1
56 1 3 TRP HZ2 1 7 ILE MG 6.000 . 6.000 4.806 4.532 4.981 . 0 0 "[ . 1 . 2]" 1
57 1 3 TRP HZ3 1 4 GLN HA 5.000 . 5.000 4.274 4.098 4.402 . 0 0 "[ . 1 . 2]" 1
58 1 3 TRP HZ3 1 4 GLN QB 5.880 . 5.880 5.298 5.258 5.346 . 0 0 "[ . 1 . 2]" 1
59 1 3 TRP HZ3 1 7 ILE MD 6.000 . 6.000 2.920 2.804 3.031 . 0 0 "[ . 1 . 2]" 1
60 1 3 TRP HZ3 1 7 ILE MG 6.000 . 6.000 4.498 4.355 4.679 . 0 0 "[ . 1 . 2]" 1
61 1 4 GLN H 1 4 GLN QB 3.770 . 3.770 2.391 2.259 2.548 . 0 0 "[ . 1 . 2]" 1
62 1 4 GLN H 1 4 GLN QG 6.000 . 6.000 3.385 2.392 4.025 . 0 0 "[ . 1 . 2]" 1
63 1 4 GLN H 1 5 ARG H 5.000 . 5.000 3.259 3.128 3.490 . 0 0 "[ . 1 . 2]" 1
64 1 4 GLN HA 1 5 ARG H 3.500 . 3.500 3.410 3.317 3.541 0.041 15 0 "[ . 1 . 2]" 1
65 1 4 GLN QB 1 7 ILE MD 6.880 . 6.880 4.782 4.705 4.903 . 0 0 "[ . 1 . 2]" 1
66 1 4 GLN HB2 1 4 GLN HE21 5.000 . 5.000 3.887 3.605 4.033 . 0 0 "[ . 1 . 2]" 1
67 1 4 GLN HB2 1 4 GLN HE22 5.000 . 5.000 4.922 4.125 5.189 0.189 20 0 "[ . 1 . 2]" 1
68 1 4 GLN HB3 1 4 GLN HE21 5.000 . 5.000 3.942 2.615 4.601 . 0 0 "[ . 1 . 2]" 1
69 1 4 GLN HB3 1 4 GLN HE22 5.000 . 5.000 4.637 4.046 5.063 0.063 12 0 "[ . 1 . 2]" 1
70 1 4 GLN QE 1 5 ARG H 5.870 . 5.870 2.425 1.864 3.343 0.036 11 0 "[ . 1 . 2]" 1
71 1 4 GLN HE21 1 5 ARG HB2 5.000 . 5.000 2.859 2.445 3.687 . 0 0 "[ . 1 . 2]" 1
72 1 4 GLN HE21 1 5 ARG HB3 5.000 . 5.000 4.091 3.050 5.255 0.255 8 0 "[ . 1 . 2]" 1
73 1 4 GLN HE21 1 5 ARG QG 6.000 . 6.000 4.040 2.675 4.877 . 0 0 "[ . 1 . 2]" 1
74 1 4 GLN HE22 1 5 ARG HB2 5.000 . 5.000 3.905 3.527 4.316 . 0 0 "[ . 1 . 2]" 1
75 1 4 GLN HE22 1 5 ARG HB3 5.000 . 5.000 5.112 4.049 5.370 0.370 6 0 "[ . 1 . 2]" 1
76 1 4 GLN HE22 1 5 ARG QG 6.000 . 6.000 5.082 4.212 5.508 . 0 0 "[ . 1 . 2]" 1
77 1 4 GLN QG 1 5 ARG H 6.000 . 6.000 3.183 2.175 3.659 . 0 0 "[ . 1 . 2]" 1
78 1 5 ARG H 1 5 ARG QB 3.770 . 3.770 2.674 2.331 2.785 . 0 0 "[ . 1 . 2]" 1
79 1 5 ARG H 1 5 ARG QD 6.000 . 6.000 5.130 4.806 5.467 . 0 0 "[ . 1 . 2]" 1
80 1 5 ARG H 1 5 ARG HE 5.000 . 5.000 4.917 4.111 5.174 0.174 3 0 "[ . 1 . 2]" 1
81 1 5 ARG H 1 5 ARG QG 6.000 . 6.000 3.983 3.409 4.438 . 0 0 "[ . 1 . 2]" 1
82 1 5 ARG H 1 6 ASN H 3.500 . 3.500 2.450 2.232 2.689 . 0 0 "[ . 1 . 2]" 1
83 1 5 ARG H 1 6 ASN QB 5.880 . 5.880 3.737 3.317 4.053 . 0 0 "[ . 1 . 2]" 1
84 1 5 ARG HA 1 5 ARG QD 6.000 . 6.000 3.124 2.306 4.097 . 0 0 "[ . 1 . 2]" 1
85 1 5 ARG HA 1 6 ASN H 3.500 . 3.500 3.022 2.733 3.281 . 0 0 "[ . 1 . 2]" 1
86 1 5 ARG HA 1 6 ASN QB 5.880 . 5.880 5.109 4.784 5.233 . 0 0 "[ . 1 . 2]" 1
87 1 5 ARG QB 1 6 ASN H 4.380 . 4.380 3.881 3.674 4.020 . 0 0 "[ . 1 . 2]" 1
88 1 5 ARG QB 1 6 ASN HA 5.880 . 5.880 4.654 4.416 5.015 . 0 0 "[ . 1 . 2]" 1
89 1 5 ARG QB 1 6 ASN QD 6.740 . 6.740 3.732 3.234 4.210 . 0 0 "[ . 1 . 2]" 1
90 1 5 ARG HB2 1 5 ARG HE 5.000 . 5.000 3.719 2.284 4.490 . 0 0 "[ . 1 . 2]" 1
91 1 5 ARG HB3 1 5 ARG HE 5.000 . 5.000 3.467 2.335 4.236 . 0 0 "[ . 1 . 2]" 1
92 1 6 ASN H 1 6 ASN QB 3.770 . 3.770 2.730 2.607 2.845 . 0 0 "[ . 1 . 2]" 1
93 1 6 ASN H 1 6 ASN QD 5.870 . 5.870 4.097 3.637 4.611 . 0 0 "[ . 1 . 2]" 1
94 1 6 ASN H 1 7 ILE HA 5.000 . 5.000 4.951 4.798 5.040 0.040 14 0 "[ . 1 . 2]" 1
95 1 6 ASN HA 1 6 ASN HD21 5.000 . 5.000 3.815 2.402 4.468 . 0 0 "[ . 1 . 2]" 1
96 1 6 ASN HA 1 6 ASN HD22 5.000 . 5.000 4.317 3.803 4.641 . 0 0 "[ . 1 . 2]" 1
97 1 6 ASN HA 1 7 ILE H 3.500 . 3.500 2.575 2.449 2.832 . 0 0 "[ . 1 . 2]" 1
98 1 6 ASN HA 1 8 ARG H 5.000 . 5.000 3.740 3.217 4.773 . 0 0 "[ . 1 . 2]" 1
99 1 6 ASN HA 1 9 LYS QB 5.880 . 5.880 4.838 4.372 5.181 . 0 0 "[ . 1 . 2]" 1
100 1 6 ASN QB 1 7 ILE HA 5.880 . 5.880 4.370 4.280 4.448 . 0 0 "[ . 1 . 2]" 1
101 1 6 ASN QB 1 7 ILE MG 6.880 . 6.880 5.147 5.037 5.232 . 0 0 "[ . 1 . 2]" 1
102 1 7 ILE H 1 7 ILE MD 6.000 . 6.000 3.018 2.761 3.235 . 0 0 "[ . 1 . 2]" 1
103 1 7 ILE H 1 7 ILE HG12 5.000 . 5.000 2.336 2.183 2.545 . 0 0 "[ . 1 . 2]" 1
104 1 7 ILE H 1 7 ILE HG13 5.000 . 5.000 3.931 3.766 4.130 . 0 0 "[ . 1 . 2]" 1
105 1 7 ILE H 1 8 ARG H 3.500 . 3.500 2.361 2.221 2.549 . 0 0 "[ . 1 . 2]" 1
106 1 7 ILE H 1 8 ARG HA 5.000 . 5.000 5.147 5.095 5.220 0.220 5 0 "[ . 1 . 2]" 1
107 1 7 ILE HA 1 7 ILE QG 3.800 . 3.800 3.510 3.454 3.536 . 0 0 "[ . 1 . 2]" 1
108 1 7 ILE HA 1 8 ARG QG 6.000 . 6.000 5.163 4.863 5.335 . 0 0 "[ . 1 . 2]" 1
109 1 7 ILE HA 1 10 VAL MG1 6.000 . 6.000 4.208 4.027 4.540 . 0 0 "[ . 1 . 2]" 1
110 1 7 ILE HA 1 10 VAL MG2 6.000 . 6.000 3.924 3.603 4.804 . 0 0 "[ . 1 . 2]" 1
111 1 7 ILE HB 1 7 ILE QG 2.640 . 2.640 2.115 2.104 2.135 . 0 0 "[ . 1 . 2]" 1
112 1 7 ILE MD 1 8 ARG H 6.000 . 6.000 4.638 4.463 4.782 . 0 0 "[ . 1 . 2]" 1
113 1 7 ILE MD 1 10 VAL HB 6.000 . 6.000 4.838 4.537 4.977 . 0 0 "[ . 1 . 2]" 1
114 1 7 ILE HG12 1 8 ARG H 5.000 . 5.000 3.688 3.230 3.943 . 0 0 "[ . 1 . 2]" 1
115 1 7 ILE HG13 1 8 ARG H 5.000 . 5.000 4.887 4.203 5.182 0.182 3 0 "[ . 1 . 2]" 1
116 1 7 ILE MG 1 8 ARG H 6.000 . 6.000 4.372 3.992 4.525 . 0 0 "[ . 1 . 2]" 1
117 1 7 ILE MG 1 8 ARG HA 6.000 . 6.000 4.774 4.336 4.980 . 0 0 "[ . 1 . 2]" 1
118 1 7 ILE MG 1 8 ARG QG 7.000 . 7.000 4.994 3.853 5.512 . 0 0 "[ . 1 . 2]" 1
119 1 7 ILE MG 1 10 VAL H 6.000 . 6.000 4.421 3.837 5.025 . 0 0 "[ . 1 . 2]" 1
120 1 7 ILE MG 1 10 VAL HB 6.000 . 6.000 3.485 2.734 4.832 . 0 0 "[ . 1 . 2]" 1
121 1 8 ARG H 1 8 ARG QB 3.770 . 3.770 2.643 2.511 2.909 . 0 0 "[ . 1 . 2]" 1
122 1 8 ARG H 1 8 ARG QD 6.000 . 6.000 4.206 3.712 4.640 . 0 0 "[ . 1 . 2]" 1
123 1 8 ARG H 1 8 ARG QG 6.000 . 6.000 2.588 2.147 2.851 . 0 0 "[ . 1 . 2]" 1
124 1 8 ARG H 1 9 LYS H 3.500 . 3.500 2.475 2.402 2.571 . 0 0 "[ . 1 . 2]" 1
125 1 8 ARG H 1 9 LYS HA 5.000 . 5.000 5.270 5.205 5.348 0.348 19 0 "[ . 1 . 2]" 1
126 1 8 ARG H 1 10 VAL QG 7.560 . 7.560 5.301 5.095 5.568 . 0 0 "[ . 1 . 2]" 1
127 1 8 ARG HA 1 8 ARG QD 6.000 . 6.000 3.910 2.502 4.569 . 0 0 "[ . 1 . 2]" 1
128 1 8 ARG HA 1 8 ARG HE 5.000 . 5.000 4.822 2.914 5.280 0.280 5 0 "[ . 1 . 2]" 1
129 1 8 ARG QB 1 11 ARG HA 5.880 . 5.880 5.402 5.236 5.548 . 0 0 "[ . 1 . 2]" 1
130 1 8 ARG HB2 1 8 ARG HE 5.000 . 5.000 4.144 2.650 4.887 . 0 0 "[ . 1 . 2]" 1
131 1 8 ARG HB3 1 8 ARG HE 5.000 . 5.000 3.807 2.584 4.751 . 0 0 "[ . 1 . 2]" 1
132 1 9 LYS H 1 9 LYS QD 6.000 . 6.000 4.347 4.001 4.609 . 0 0 "[ . 1 . 2]" 1
133 1 9 LYS H 1 9 LYS QE 6.000 . 6.000 4.728 3.335 5.354 . 0 0 "[ . 1 . 2]" 1
134 1 9 LYS H 1 9 LYS QG 6.000 . 6.000 2.485 2.222 2.842 . 0 0 "[ . 1 . 2]" 1
135 1 9 LYS HA 1 9 LYS QD 6.000 . 6.000 4.254 2.471 4.632 . 0 0 "[ . 1 . 2]" 1
136 1 9 LYS HA 1 9 LYS QE 6.000 . 6.000 4.649 2.793 5.499 . 0 0 "[ . 1 . 2]" 1
137 1 9 LYS HB2 1 9 LYS QE 6.000 . 6.000 3.043 2.277 4.271 . 0 0 "[ . 1 . 2]" 1
138 1 9 LYS HB3 1 9 LYS QE 6.000 . 6.000 3.451 2.417 4.291 . 0 0 "[ . 1 . 2]" 1
139 1 10 VAL H 1 11 ARG H 3.500 . 3.500 3.499 2.438 3.652 0.152 8 0 "[ . 1 . 2]" 1
140 1 10 VAL HA 1 11 ARG H 3.500 . 3.500 2.431 2.260 3.578 0.078 19 0 "[ . 1 . 2]" 1
141 1 10 VAL MG1 1 11 ARG H 6.000 . 6.000 3.913 3.090 4.042 . 0 0 "[ . 1 . 2]" 1
142 1 10 VAL MG2 1 11 ARG H 6.000 . 6.000 4.401 3.954 4.495 . 0 0 "[ . 1 . 2]" 1
143 1 11 ARG H 1 11 ARG HB2 3.500 . 3.500 2.361 2.094 3.514 0.014 19 0 "[ . 1 . 2]" 1
144 1 11 ARG H 1 11 ARG HB3 3.500 . 3.500 3.092 2.686 3.675 0.175 15 0 "[ . 1 . 2]" 1
145 1 11 ARG H 1 11 ARG QG 6.000 . 6.000 3.671 2.412 4.436 . 0 0 "[ . 1 . 2]" 1
146 1 11 ARG HA 1 11 ARG QD 6.000 . 6.000 3.771 2.287 4.252 . 0 0 "[ . 1 . 2]" 1
147 1 11 ARG QB 1 11 ARG HE 5.880 . 5.880 3.459 2.282 4.319 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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