NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613445 |
2ncu   |
26036 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ncu
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 186
_Distance_constraint_stats_list.Viol_count 791
_Distance_constraint_stats_list.Viol_total 1070.681
_Distance_constraint_stats_list.Viol_max 0.259
_Distance_constraint_stats_list.Viol_rms 0.0357
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.0677
_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 LYS 0.001 0.001 11 0 "[ . 1 . 2]"
1 2 TYR 5.449 0.172 8 0 "[ . 1 . 2]"
1 3 GLU 3.863 0.183 17 0 "[ . 1 . 2]"
1 4 ILE 7.589 0.259 11 0 "[ . 1 . 2]"
1 5 THR 6.528 0.174 15 0 "[ . 1 . 2]"
1 6 THR 3.834 0.212 18 0 "[ . 1 . 2]"
1 7 ILE 2.574 0.183 17 0 "[ . 1 . 2]"
1 8 HIS 6.624 0.172 17 0 "[ . 1 . 2]"
1 9 ASN 8.061 0.186 18 0 "[ . 1 . 2]"
1 10 LEU 4.486 0.188 15 0 "[ . 1 . 2]"
1 11 PHE 10.499 0.186 18 0 "[ . 1 . 2]"
1 12 ARG 2.996 0.188 9 0 "[ . 1 . 2]"
1 13 LYS 6.260 0.254 16 0 "[ . 1 . 2]"
1 14 LEU 2.288 0.117 20 0 "[ . 1 . 2]"
1 15 THR 8.335 0.188 9 0 "[ . 1 . 2]"
1 16 HIS 2.079 0.082 5 0 "[ . 1 . 2]"
1 17 ARG 6.722 0.254 16 0 "[ . 1 . 2]"
1 18 LEU 2.817 0.104 20 0 "[ . 1 . 2]"
1 19 PHE 7.909 0.156 16 0 "[ . 1 . 2]"
1 20 ARG 1.077 0.066 13 0 "[ . 1 . 2]"
1 21 ARG 0.346 0.059 19 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 LYS H1 1 2 TYR H . . 3.800 3.096 2.237 3.616 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 2 TYR H . . 3.300 2.531 2.141 2.995 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS QB 1 2 TYR H . . 4.000 3.763 3.335 4.001 0.001 11 0 "[ . 1 . 2]" 1
4 1 2 TYR H 1 2 TYR QB . . 3.500 2.496 2.445 2.518 . 0 0 "[ . 1 . 2]" 1
5 1 2 TYR H 1 3 GLU H . . 2.800 2.741 2.476 2.865 0.065 18 0 "[ . 1 . 2]" 1
6 1 2 TYR HA 1 2 TYR QD . . 4.000 2.359 1.903 2.738 . 0 0 "[ . 1 . 2]" 1
7 1 2 TYR HA 1 2 TYR QE . . 4.500 4.316 4.267 4.386 . 0 0 "[ . 1 . 2]" 1
8 1 2 TYR HA 1 3 GLU H . . 3.500 2.824 2.748 3.018 . 0 0 "[ . 1 . 2]" 1
9 1 2 TYR HA 1 5 THR H . . 3.800 3.926 3.868 3.972 0.172 8 0 "[ . 1 . 2]" 1
10 1 2 TYR HA 1 6 THR H . . 4.200 2.652 2.580 2.775 . 0 0 "[ . 1 . 2]" 1
11 1 2 TYR QB 1 2 TYR QE . . 4.500 3.966 3.950 3.983 . 0 0 "[ . 1 . 2]" 1
12 1 2 TYR QB 1 3 GLU H . . 3.800 3.862 3.732 3.921 0.121 12 0 "[ . 1 . 2]" 1
13 1 2 TYR QD 1 7 ILE MD . . 4.200 3.545 3.088 4.234 0.034 14 0 "[ . 1 . 2]" 1
14 1 2 TYR QD 1 7 ILE HG12 . . 4.200 2.874 1.967 4.216 0.016 9 0 "[ . 1 . 2]" 1
15 1 2 TYR QD 1 10 LEU QB . . 4.900 4.531 3.415 4.920 0.020 13 0 "[ . 1 . 2]" 1
16 1 2 TYR QD 1 11 PHE HB2 . . 5.300 5.358 5.325 5.388 0.088 4 0 "[ . 1 . 2]" 1
17 1 2 TYR QE 1 7 ILE MD . . 4.200 3.542 2.869 4.257 0.057 18 0 "[ . 1 . 2]" 1
18 1 2 TYR QE 1 7 ILE HG12 . . 4.100 3.312 2.804 4.107 0.007 9 0 "[ . 1 . 2]" 1
19 1 2 TYR QE 1 11 PHE QD . . 4.500 3.426 3.005 4.387 . 0 0 "[ . 1 . 2]" 1
20 1 3 GLU H 1 3 GLU HB2 . . 3.800 3.109 2.435 3.723 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLU H 1 3 GLU HB3 . . 3.800 3.483 3.060 3.791 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLU H 1 3 GLU QG . . 3.800 2.467 1.921 3.952 0.152 15 0 "[ . 1 . 2]" 1
23 1 3 GLU H 1 4 ILE H . . 4.000 2.211 2.063 2.539 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLU H 1 5 THR H . . 4.200 2.697 2.613 2.965 . 0 0 "[ . 1 . 2]" 1
25 1 3 GLU HA 1 4 ILE H . . 3.500 3.561 3.551 3.570 0.070 18 0 "[ . 1 . 2]" 1
26 1 3 GLU HA 1 7 ILE H . . 4.600 4.572 4.380 4.783 0.183 17 0 "[ . 1 . 2]" 1
27 1 3 GLU HB2 1 4 ILE H . . 3.800 2.790 2.001 3.423 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLU QG 1 4 ILE H . . 4.000 2.963 1.877 4.115 0.115 15 0 "[ . 1 . 2]" 1
29 1 4 ILE H 1 4 ILE HB . . 3.500 3.033 2.722 3.759 0.259 11 0 "[ . 1 . 2]" 1
30 1 4 ILE H 1 4 ILE HG12 . . 4.500 3.530 2.576 4.584 0.084 16 0 "[ . 1 . 2]" 1
31 1 4 ILE H 1 4 ILE MG . . 4.300 3.025 2.183 3.934 . 0 0 "[ . 1 . 2]" 1
32 1 4 ILE H 1 5 THR H . . 3.800 1.926 1.806 2.219 . 0 0 "[ . 1 . 2]" 1
33 1 4 ILE H 1 6 THR H . . 4.200 4.263 4.214 4.302 0.102 11 0 "[ . 1 . 2]" 1
34 1 4 ILE HA 1 5 THR H . . 3.500 3.269 3.061 3.366 . 0 0 "[ . 1 . 2]" 1
35 1 4 ILE HA 1 8 HIS H . . 4.200 4.269 4.207 4.372 0.172 17 0 "[ . 1 . 2]" 1
36 1 4 ILE HB 1 5 THR H . . 4.000 3.990 3.505 4.174 0.174 15 0 "[ . 1 . 2]" 1
37 1 4 ILE HG12 1 5 THR H . . 4.500 4.438 3.884 4.564 0.064 15 0 "[ . 1 . 2]" 1
38 1 4 ILE MG 1 5 THR H . . 4.500 3.448 2.425 4.251 . 0 0 "[ . 1 . 2]" 1
39 1 5 THR H 1 5 THR HB . . 3.500 2.423 2.376 2.496 . 0 0 "[ . 1 . 2]" 1
40 1 5 THR H 1 5 THR MG . . 4.000 3.721 3.674 3.758 . 0 0 "[ . 1 . 2]" 1
41 1 5 THR H 1 6 THR H . . 2.800 2.609 2.288 2.757 . 0 0 "[ . 1 . 2]" 1
42 1 5 THR HA 1 6 THR H . . 3.500 3.561 3.551 3.572 0.072 10 0 "[ . 1 . 2]" 1
43 1 5 THR HA 1 7 ILE H . . 4.400 4.422 4.319 4.500 0.100 10 0 "[ . 1 . 2]" 1
44 1 5 THR HB 1 6 THR H . . 3.800 2.163 1.999 2.407 . 0 0 "[ . 1 . 2]" 1
45 1 5 THR MG 1 6 THR H . . 4.000 2.440 2.309 2.674 . 0 0 "[ . 1 . 2]" 1
46 1 5 THR MG 1 9 ASN HD21 . . 5.000 3.352 3.099 3.969 . 0 0 "[ . 1 . 2]" 1
47 1 5 THR MG 1 9 ASN HD22 . . 4.800 4.012 2.823 4.530 . 0 0 "[ . 1 . 2]" 1
48 1 6 THR H 1 6 THR HB . . 3.500 2.750 2.457 3.712 0.212 18 0 "[ . 1 . 2]" 1
49 1 6 THR H 1 6 THR MG . . 4.300 3.544 2.195 3.815 . 0 0 "[ . 1 . 2]" 1
50 1 6 THR H 1 7 ILE H . . 2.800 2.417 2.179 2.598 . 0 0 "[ . 1 . 2]" 1
51 1 6 THR H 1 8 HIS H . . 4.200 4.189 4.120 4.264 0.064 14 0 "[ . 1 . 2]" 1
52 1 6 THR HA 1 7 ILE H . . 3.500 3.438 3.371 3.482 . 0 0 "[ . 1 . 2]" 1
53 1 6 THR HA 1 8 HIS H . . 4.400 3.832 3.691 3.945 . 0 0 "[ . 1 . 2]" 1
54 1 6 THR HA 1 9 ASN H . . 3.400 3.086 2.816 3.495 0.095 19 0 "[ . 1 . 2]" 1
55 1 6 THR HB 1 7 ILE H . . 4.200 3.221 2.906 4.258 0.058 18 0 "[ . 1 . 2]" 1
56 1 6 THR MG 1 7 ILE H . . 4.200 3.858 3.720 3.931 . 0 0 "[ . 1 . 2]" 1
57 1 6 THR MG 1 9 ASN HD22 . . 5.300 3.909 3.115 4.887 . 0 0 "[ . 1 . 2]" 1
58 1 7 ILE H 1 7 ILE HB . . 3.500 2.118 2.096 2.164 . 0 0 "[ . 1 . 2]" 1
59 1 7 ILE H 1 7 ILE HG12 . . 4.600 3.795 3.274 4.622 0.022 9 0 "[ . 1 . 2]" 1
60 1 7 ILE H 1 7 ILE MG . . 4.000 3.242 2.873 3.420 . 0 0 "[ . 1 . 2]" 1
61 1 7 ILE H 1 8 HIS H . . 2.800 2.605 2.570 2.656 . 0 0 "[ . 1 . 2]" 1
62 1 7 ILE H 1 9 ASN H . . 4.200 3.814 3.697 4.009 . 0 0 "[ . 1 . 2]" 1
63 1 7 ILE HA 1 8 HIS H . . 3.500 3.479 3.463 3.497 . 0 0 "[ . 1 . 2]" 1
64 1 7 ILE HA 1 9 ASN H . . 4.500 3.937 3.574 4.148 . 0 0 "[ . 1 . 2]" 1
65 1 7 ILE HB 1 8 HIS H . . 3.800 3.385 3.257 3.610 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE HG12 1 8 HIS H . . 5.000 5.016 4.818 5.125 0.125 14 0 "[ . 1 . 2]" 1
67 1 7 ILE MG 1 8 HIS H . . 4.800 2.594 2.222 2.834 . 0 0 "[ . 1 . 2]" 1
68 1 8 HIS H 1 8 HIS HB2 . . 3.500 2.316 2.132 2.413 . 0 0 "[ . 1 . 2]" 1
69 1 8 HIS H 1 8 HIS HB3 . . 3.500 3.309 3.273 3.333 . 0 0 "[ . 1 . 2]" 1
70 1 8 HIS H 1 9 ASN H . . 2.800 2.224 2.050 2.524 . 0 0 "[ . 1 . 2]" 1
71 1 8 HIS HA 1 9 ASN H . . 3.500 3.239 3.200 3.260 . 0 0 "[ . 1 . 2]" 1
72 1 8 HIS HA 1 10 LEU H . . 4.400 4.484 4.450 4.506 0.106 18 0 "[ . 1 . 2]" 1
73 1 8 HIS HA 1 11 PHE H . . 4.200 3.698 3.589 3.888 . 0 0 "[ . 1 . 2]" 1
74 1 8 HIS HA 1 12 ARG H . . 4.400 3.715 3.563 4.103 . 0 0 "[ . 1 . 2]" 1
75 1 8 HIS HB2 1 9 ASN H . . 3.800 3.865 3.831 3.927 0.127 17 0 "[ . 1 . 2]" 1
76 1 8 HIS HB3 1 9 ASN H . . 3.800 3.865 3.831 3.927 0.127 17 0 "[ . 1 . 2]" 1
77 1 9 ASN H 1 9 ASN QB . . 3.500 2.438 2.261 2.794 . 0 0 "[ . 1 . 2]" 1
78 1 9 ASN H 1 10 LEU H . . 2.800 1.996 1.858 2.084 . 0 0 "[ . 1 . 2]" 1
79 1 9 ASN HA 1 10 LEU H . . 3.500 3.506 3.477 3.518 0.018 15 0 "[ . 1 . 2]" 1
80 1 9 ASN HA 1 11 PHE H . . 4.000 4.112 4.052 4.170 0.170 14 0 "[ . 1 . 2]" 1
81 1 9 ASN QB 1 10 LEU H . . 3.800 2.867 2.684 2.978 . 0 0 "[ . 1 . 2]" 1
82 1 9 ASN QB 1 11 PHE H . . 4.400 4.531 4.409 4.586 0.186 18 0 "[ . 1 . 2]" 1
83 1 10 LEU H 1 10 LEU QB . . 3.500 2.325 2.260 2.370 . 0 0 "[ . 1 . 2]" 1
84 1 10 LEU H 1 10 LEU QD . . 3.800 3.813 3.723 3.848 0.048 14 0 "[ . 1 . 2]" 1
85 1 10 LEU H 1 10 LEU HG . . 4.300 4.351 4.245 4.488 0.188 15 0 "[ . 1 . 2]" 1
86 1 10 LEU H 1 11 PHE H . . 4.000 2.154 2.111 2.193 . 0 0 "[ . 1 . 2]" 1
87 1 10 LEU HA 1 11 PHE H . . 3.500 3.298 3.263 3.343 . 0 0 "[ . 1 . 2]" 1
88 1 10 LEU QB 1 11 PHE H . . 3.800 3.331 3.242 3.379 . 0 0 "[ . 1 . 2]" 1
89 1 10 LEU QD 1 11 PHE H . . 4.500 4.160 3.972 4.220 . 0 0 "[ . 1 . 2]" 1
90 1 10 LEU QD 1 11 PHE QD . . 4.500 3.800 2.850 4.019 . 0 0 "[ . 1 . 2]" 1
91 1 10 LEU QD 1 11 PHE QE . . 4.800 4.748 4.101 4.881 0.081 9 0 "[ . 1 . 2]" 1
92 1 10 LEU HG 1 11 PHE H . . 4.500 4.362 4.127 4.590 0.090 15 0 "[ . 1 . 2]" 1
93 1 10 LEU HG 1 11 PHE QD . . 4.800 3.625 3.271 4.826 0.026 15 0 "[ . 1 . 2]" 1
94 1 11 PHE H 1 11 PHE QB . . 3.500 2.460 2.443 2.485 . 0 0 "[ . 1 . 2]" 1
95 1 11 PHE H 1 12 ARG H . . 2.800 1.928 1.890 2.021 . 0 0 "[ . 1 . 2]" 1
96 1 11 PHE H 1 13 LYS H . . 4.200 4.272 4.256 4.302 0.102 7 0 "[ . 1 . 2]" 1
97 1 11 PHE HA 1 11 PHE QD . . 4.000 2.931 2.862 3.000 . 0 0 "[ . 1 . 2]" 1
98 1 11 PHE HA 1 12 ARG H . . 3.500 3.291 3.202 3.323 . 0 0 "[ . 1 . 2]" 1
99 1 11 PHE HA 1 13 LYS H . . 4.400 3.603 3.364 3.715 . 0 0 "[ . 1 . 2]" 1
100 1 11 PHE HA 1 14 LEU H . . 3.400 3.237 3.132 3.429 0.029 16 0 "[ . 1 . 2]" 1
101 1 11 PHE QB 1 11 PHE QE . . 4.200 3.923 3.922 3.924 . 0 0 "[ . 1 . 2]" 1
102 1 11 PHE QB 1 12 ARG H . . 3.800 3.351 3.298 3.490 . 0 0 "[ . 1 . 2]" 1
103 1 11 PHE HB2 1 19 PHE QE . . 4.000 4.096 4.072 4.139 0.139 7 0 "[ . 1 . 2]" 1
104 1 11 PHE QD 1 15 THR MG . . 3.800 1.948 1.926 1.963 . 0 0 "[ . 1 . 2]" 1
105 1 11 PHE QD 1 19 PHE QE . . 3.500 2.049 1.980 2.151 . 0 0 "[ . 1 . 2]" 1
106 1 11 PHE QE 1 15 THR MG . . 4.000 3.870 3.841 3.888 . 0 0 "[ . 1 . 2]" 1
107 1 11 PHE QE 1 19 PHE QD . . 3.500 2.743 2.561 3.079 . 0 0 "[ . 1 . 2]" 1
108 1 12 ARG H 1 12 ARG QB . . 3.500 2.608 2.291 2.647 . 0 0 "[ . 1 . 2]" 1
109 1 12 ARG H 1 12 ARG QD . . 4.100 3.902 1.910 4.105 0.005 13 0 "[ . 1 . 2]" 1
110 1 12 ARG H 1 12 ARG QG . . 3.800 2.146 1.926 3.321 . 0 0 "[ . 1 . 2]" 1
111 1 12 ARG H 1 13 LYS H . . 3.800 2.790 2.624 2.844 . 0 0 "[ . 1 . 2]" 1
112 1 12 ARG HA 1 13 LYS H . . 3.500 3.509 3.457 3.527 0.027 4 0 "[ . 1 . 2]" 1
113 1 12 ARG HA 1 15 THR H . . 3.400 3.535 3.474 3.588 0.188 9 0 "[ . 1 . 2]" 1
114 1 12 ARG HA 1 16 HIS H . . 4.200 3.909 3.623 4.080 . 0 0 "[ . 1 . 2]" 1
115 1 12 ARG QB 1 13 LYS H . . 3.800 3.392 3.325 3.589 . 0 0 "[ . 1 . 2]" 1
116 1 12 ARG QD 1 13 LYS H . . 4.200 3.493 1.918 4.173 . 0 0 "[ . 1 . 2]" 1
117 1 12 ARG QG 1 13 LYS H . . 4.000 2.034 1.932 2.737 . 0 0 "[ . 1 . 2]" 1
118 1 13 LYS H 1 13 LYS QB . . 3.500 2.491 2.155 2.672 . 0 0 "[ . 1 . 2]" 1
119 1 13 LYS H 1 13 LYS QD . . 4.500 3.716 2.632 4.456 . 0 0 "[ . 1 . 2]" 1
120 1 13 LYS H 1 13 LYS QG . . 4.200 2.430 1.923 3.999 . 0 0 "[ . 1 . 2]" 1
121 1 13 LYS H 1 14 LEU H . . 4.000 2.661 2.429 2.811 . 0 0 "[ . 1 . 2]" 1
122 1 13 LYS H 1 15 THR H . . 4.200 4.196 4.150 4.245 0.045 16 0 "[ . 1 . 2]" 1
123 1 13 LYS HA 1 14 LEU H . . 3.500 3.499 3.302 3.560 0.060 10 0 "[ . 1 . 2]" 1
124 1 13 LYS HA 1 17 ARG H . . 4.200 4.384 4.355 4.454 0.254 16 0 "[ . 1 . 2]" 1
125 1 13 LYS QB 1 14 LEU H . . 3.900 3.123 2.356 3.826 . 0 0 "[ . 1 . 2]" 1
126 1 13 LYS QD 1 14 LEU H . . 4.500 4.103 2.863 4.487 . 0 0 "[ . 1 . 2]" 1
127 1 13 LYS QG 1 14 LEU H . . 4.200 2.795 1.932 4.148 . 0 0 "[ . 1 . 2]" 1
128 1 14 LEU H 1 14 LEU QB . . 3.500 2.335 2.114 2.505 . 0 0 "[ . 1 . 2]" 1
129 1 14 LEU H 1 14 LEU QD . . 3.800 3.245 2.853 3.564 . 0 0 "[ . 1 . 2]" 1
130 1 14 LEU H 1 14 LEU HG . . 4.500 2.943 2.244 4.584 0.084 18 0 "[ . 1 . 2]" 1
131 1 14 LEU H 1 15 THR H . . 2.800 2.465 2.123 2.619 . 0 0 "[ . 1 . 2]" 1
132 1 14 LEU H 1 16 HIS H . . 4.200 3.916 3.461 4.087 . 0 0 "[ . 1 . 2]" 1
133 1 14 LEU HA 1 15 THR H . . 3.500 3.552 3.527 3.558 0.058 14 0 "[ . 1 . 2]" 1
134 1 14 LEU HA 1 16 HIS H . . 4.400 4.151 4.031 4.424 0.024 7 0 "[ . 1 . 2]" 1
135 1 14 LEU QB 1 15 THR H . . 3.800 2.443 2.398 2.610 . 0 0 "[ . 1 . 2]" 1
136 1 14 LEU QD 1 15 THR H . . 4.500 4.024 3.849 4.144 . 0 0 "[ . 1 . 2]" 1
137 1 14 LEU HG 1 15 THR H . . 4.500 4.425 4.087 4.617 0.117 20 0 "[ . 1 . 2]" 1
138 1 15 THR H 1 15 THR HB . . 3.500 3.604 3.597 3.609 0.109 10 0 "[ . 1 . 2]" 1
139 1 15 THR H 1 15 THR MG . . 3.800 1.937 1.908 2.067 . 0 0 "[ . 1 . 2]" 1
140 1 15 THR H 1 16 HIS H . . 2.800 2.806 2.641 2.841 0.041 4 0 "[ . 1 . 2]" 1
141 1 15 THR HA 1 16 HIS H . . 3.500 3.524 3.518 3.538 0.038 18 0 "[ . 1 . 2]" 1
142 1 15 THR HA 1 19 PHE QD . . 4.200 2.261 2.014 2.347 . 0 0 "[ . 1 . 2]" 1
143 1 15 THR HA 1 19 PHE QE . . 4.500 4.010 3.923 4.097 . 0 0 "[ . 1 . 2]" 1
144 1 15 THR HB 1 16 HIS H . . 3.800 3.865 3.819 3.882 0.082 5 0 "[ . 1 . 2]" 1
145 1 15 THR MG 1 16 HIS H . . 4.200 3.772 3.693 3.810 . 0 0 "[ . 1 . 2]" 1
146 1 15 THR MG 1 19 PHE QE . . 4.000 2.155 2.093 2.187 . 0 0 "[ . 1 . 2]" 1
147 1 16 HIS H 1 16 HIS HB2 . . 3.800 2.369 2.156 2.793 . 0 0 "[ . 1 . 2]" 1
148 1 16 HIS H 1 16 HIS HB3 . . 3.500 2.936 2.430 3.499 . 0 0 "[ . 1 . 2]" 1
149 1 16 HIS H 1 17 ARG H . . 2.800 2.303 2.199 2.432 . 0 0 "[ . 1 . 2]" 1
150 1 16 HIS HA 1 17 ARG H . . 3.500 3.470 3.452 3.488 . 0 0 "[ . 1 . 2]" 1
151 1 16 HIS HB2 1 17 ARG H . . 4.200 3.675 3.059 4.114 . 0 0 "[ . 1 . 2]" 1
152 1 16 HIS HB3 1 17 ARG H . . 4.500 3.111 2.936 3.599 . 0 0 "[ . 1 . 2]" 1
153 1 17 ARG H 1 17 ARG QB . . 3.500 2.342 2.260 2.389 . 0 0 "[ . 1 . 2]" 1
154 1 17 ARG H 1 17 ARG QD . . 4.000 3.398 2.091 4.248 0.248 19 0 "[ . 1 . 2]" 1
155 1 17 ARG H 1 17 ARG QG . . 4.000 3.232 2.782 4.052 0.052 19 0 "[ . 1 . 2]" 1
156 1 17 ARG H 1 18 LEU H . . 4.000 3.048 2.994 3.160 . 0 0 "[ . 1 . 2]" 1
157 1 17 ARG H 1 19 PHE H . . 4.200 4.321 4.300 4.356 0.156 16 0 "[ . 1 . 2]" 1
158 1 17 ARG HA 1 18 LEU H . . 3.500 3.500 3.480 3.509 0.009 4 0 "[ . 1 . 2]" 1
159 1 17 ARG QB 1 18 LEU H . . 4.500 1.850 1.781 1.921 . 0 0 "[ . 1 . 2]" 1
160 1 17 ARG QD 1 18 LEU H . . 4.800 3.877 3.711 4.307 . 0 0 "[ . 1 . 2]" 1
161 1 17 ARG QG 1 18 LEU H . . 4.500 3.688 2.256 3.876 . 0 0 "[ . 1 . 2]" 1
162 1 18 LEU H 1 18 LEU QB . . 3.500 3.020 3.009 3.035 . 0 0 "[ . 1 . 2]" 1
163 1 18 LEU H 1 18 LEU QD . . 3.800 2.443 2.055 2.932 . 0 0 "[ . 1 . 2]" 1
164 1 18 LEU H 1 18 LEU HG . . 4.000 2.310 2.116 2.517 . 0 0 "[ . 1 . 2]" 1
165 1 18 LEU H 1 19 PHE H . . 4.000 3.530 3.460 3.565 . 0 0 "[ . 1 . 2]" 1
166 1 18 LEU HA 1 19 PHE H . . 3.500 2.382 2.369 2.410 . 0 0 "[ . 1 . 2]" 1
167 1 18 LEU QB 1 19 PHE H . . 3.800 3.882 3.871 3.904 0.104 20 0 "[ . 1 . 2]" 1
168 1 18 LEU QD 1 19 PHE H . . 4.500 4.504 4.425 4.518 0.018 11 0 "[ . 1 . 2]" 1
169 1 18 LEU HG 1 19 PHE H . . 4.500 4.546 4.516 4.577 0.077 16 0 "[ . 1 . 2]" 1
170 1 19 PHE H 1 19 PHE QB . . 3.500 2.200 2.189 2.207 . 0 0 "[ . 1 . 2]" 1
171 1 19 PHE H 1 20 ARG H . . 3.800 2.987 2.693 3.182 . 0 0 "[ . 1 . 2]" 1
172 1 19 PHE HA 1 19 PHE QD . . 4.000 2.033 1.989 2.203 . 0 0 "[ . 1 . 2]" 1
173 1 19 PHE HA 1 20 ARG H . . 3.500 3.532 3.433 3.566 0.066 13 0 "[ . 1 . 2]" 1
174 1 19 PHE QB 1 19 PHE QE . . 4.200 3.945 3.938 3.948 . 0 0 "[ . 1 . 2]" 1
175 1 19 PHE QB 1 20 ARG H . . 3.800 2.310 1.935 2.991 . 0 0 "[ . 1 . 2]" 1
176 1 20 ARG H 1 20 ARG QB . . 3.500 2.660 2.263 3.015 . 0 0 "[ . 1 . 2]" 1
177 1 20 ARG H 1 20 ARG QD . . 4.000 3.444 2.069 4.001 0.001 3 0 "[ . 1 . 2]" 1
178 1 20 ARG H 1 20 ARG QG . . 4.000 2.445 1.936 4.039 0.039 3 0 "[ . 1 . 2]" 1
179 1 20 ARG H 1 21 ARG H . . 2.800 2.295 1.901 2.838 0.038 16 0 "[ . 1 . 2]" 1
180 1 20 ARG HA 1 21 ARG H . . 3.500 3.472 2.936 3.557 0.057 3 0 "[ . 1 . 2]" 1
181 1 20 ARG QB 1 21 ARG H . . 4.500 3.205 2.018 4.022 . 0 0 "[ . 1 . 2]" 1
182 1 20 ARG QD 1 21 ARG H . . 4.800 3.994 2.095 4.760 . 0 0 "[ . 1 . 2]" 1
183 1 20 ARG QG 1 21 ARG H . . 4.500 2.907 1.975 4.472 . 0 0 "[ . 1 . 2]" 1
184 1 21 ARG H 1 21 ARG QB . . 3.500 2.328 2.049 2.599 . 0 0 "[ . 1 . 2]" 1
185 1 21 ARG H 1 21 ARG QD . . 4.000 3.551 2.274 4.028 0.028 7 0 "[ . 1 . 2]" 1
186 1 21 ARG H 1 21 ARG QG . . 4.000 2.906 1.989 4.059 0.059 19 0 "[ . 1 . 2]" 1
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