NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615707 |
2ncv   |
26037 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ncv
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 190
_Distance_constraint_stats_list.Viol_count 945
_Distance_constraint_stats_list.Viol_total 1385.693
_Distance_constraint_stats_list.Viol_max 0.280
_Distance_constraint_stats_list.Viol_rms 0.0437
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0182
_Distance_constraint_stats_list.Viol_average_violations_only 0.0733
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TRP 4.048 0.124 17 0 "[ . 1 . 2]"
1 3 SER 1.714 0.111 15 0 "[ . 1 . 2]"
1 4 ILE 10.076 0.222 20 0 "[ . 1 . 2]"
1 5 THR 8.592 0.222 20 0 "[ . 1 . 2]"
1 6 THR 4.247 0.163 15 0 "[ . 1 . 2]"
1 7 ILE 4.696 0.167 16 0 "[ . 1 . 2]"
1 8 HIS 5.415 0.167 16 0 "[ . 1 . 2]"
1 9 ASN 12.125 0.194 20 0 "[ . 1 . 2]"
1 10 LEU 3.922 0.174 20 0 "[ . 1 . 2]"
1 11 PHE 14.014 0.280 17 0 "[ . 1 . 2]"
1 12 ARG 2.424 0.191 7 0 "[ . 1 . 2]"
1 13 LYS 15.915 0.270 20 0 "[ . 1 . 2]"
1 14 LEU 13.521 0.280 17 0 "[ . 1 . 2]"
1 15 THR 10.690 0.270 20 0 "[ . 1 . 2]"
1 16 HIS 7.471 0.241 12 0 "[ . 1 . 2]"
1 17 ARG 2.006 0.242 12 0 "[ . 1 . 2]"
1 18 LEU 5.453 0.137 8 0 "[ . 1 . 2]"
1 19 PHE 1.387 0.063 12 0 "[ . 1 . 2]"
1 20 ARG 0.232 0.047 13 0 "[ . 1 . 2]"
1 21 ARG 0.023 0.019 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 ARG HA 1 2 TRP H . . 3.300 2.338 2.143 2.694 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG QB 1 2 TRP H . . 4.000 3.337 2.184 3.905 . 0 0 "[ . 1 . 2]" 1
3 1 2 TRP H 1 2 TRP QB . . 3.500 2.237 2.068 2.431 . 0 0 "[ . 1 . 2]" 1
4 1 2 TRP HA 1 2 TRP HD1 . . 4.000 2.705 2.650 2.749 . 0 0 "[ . 1 . 2]" 1
5 1 2 TRP HA 1 2 TRP HE3 . . 4.500 4.579 4.550 4.624 0.124 17 0 "[ . 1 . 2]" 1
6 1 2 TRP HA 1 3 SER H . . 3.500 2.192 2.175 2.223 . 0 0 "[ . 1 . 2]" 1
7 1 2 TRP QB 1 3 SER H . . 3.800 3.869 3.844 3.911 0.111 15 0 "[ . 1 . 2]" 1
8 1 2 TRP HD1 1 4 ILE MD . . 3.000 2.567 2.278 3.040 0.040 8 0 "[ . 1 . 2]" 1
9 1 2 TRP HD1 1 4 ILE MG . . 3.000 1.874 1.860 1.889 . 0 0 "[ . 1 . 2]" 1
10 1 2 TRP HE3 1 4 ILE MD . . 4.700 4.536 4.431 4.645 . 0 0 "[ . 1 . 2]" 1
11 1 2 TRP HE3 1 19 PHE QD . . 4.500 4.275 3.580 4.524 0.024 18 0 "[ . 1 . 2]" 1
12 1 2 TRP HZ2 1 11 PHE QD . . 4.000 3.695 3.073 4.002 0.002 1 0 "[ . 1 . 2]" 1
13 1 2 TRP HZ2 1 11 PHE QE . . 3.500 3.257 2.409 3.520 0.020 3 0 "[ . 1 . 2]" 1
14 1 2 TRP HZ2 1 18 LEU QD . . 4.200 3.974 3.771 4.207 0.007 16 0 "[ . 1 . 2]" 1
15 1 2 TRP HZ3 1 18 LEU QB . . 4.800 4.378 2.866 4.843 0.043 7 0 "[ . 1 . 2]" 1
16 1 2 TRP HZ3 1 18 LEU QD . . 4.500 2.187 1.962 2.861 . 0 0 "[ . 1 . 2]" 1
17 1 2 TRP HZ3 1 18 LEU HG . . 4.800 3.821 3.341 4.854 0.054 15 0 "[ . 1 . 2]" 1
18 1 2 TRP HZ3 1 19 PHE QE . . 4.000 3.441 2.521 4.014 0.014 18 0 "[ . 1 . 2]" 1
19 1 3 SER H 1 3 SER QB . . 3.800 2.725 2.367 2.999 . 0 0 "[ . 1 . 2]" 1
20 1 3 SER H 1 4 ILE H . . 4.000 4.013 3.983 4.069 0.069 8 0 "[ . 1 . 2]" 1
21 1 3 SER HA 1 4 ILE H . . 3.500 2.280 2.266 2.319 . 0 0 "[ . 1 . 2]" 1
22 1 3 SER QB 1 4 ILE H . . 3.800 3.777 3.758 3.811 0.011 20 0 "[ . 1 . 2]" 1
23 1 4 ILE H 1 4 ILE HB . . 3.600 3.741 3.718 3.778 0.178 20 0 "[ . 1 . 2]" 1
24 1 4 ILE H 1 4 ILE HG12 . . 4.500 2.163 1.899 2.298 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE H 1 4 ILE MG . . 4.000 2.982 2.915 3.028 . 0 0 "[ . 1 . 2]" 1
26 1 4 ILE H 1 5 THR H . . 3.800 3.929 3.916 3.945 0.145 8 0 "[ . 1 . 2]" 1
27 1 4 ILE HA 1 5 THR H . . 3.500 2.219 2.208 2.229 . 0 0 "[ . 1 . 2]" 1
28 1 4 ILE HB 1 5 THR H . . 3.800 3.910 3.880 3.935 0.135 19 0 "[ . 1 . 2]" 1
29 1 4 ILE HG12 1 5 THR H . . 4.500 4.601 4.556 4.722 0.222 20 0 "[ . 1 . 2]" 1
30 1 4 ILE MG 1 5 THR H . . 4.500 4.128 4.105 4.163 . 0 0 "[ . 1 . 2]" 1
31 1 5 THR H 1 5 THR HB . . 3.500 2.981 2.726 3.612 0.112 18 0 "[ . 1 . 2]" 1
32 1 5 THR H 1 5 THR MG . . 3.800 1.936 1.819 2.456 . 0 0 "[ . 1 . 2]" 1
33 1 5 THR H 1 6 THR H . . 3.200 2.973 2.438 3.229 0.029 17 0 "[ . 1 . 2]" 1
34 1 5 THR HA 1 6 THR H . . 3.500 3.547 3.535 3.552 0.052 19 0 "[ . 1 . 2]" 1
35 1 5 THR HB 1 6 THR H . . 3.800 3.542 2.673 3.867 0.067 8 0 "[ . 1 . 2]" 1
36 1 5 THR MG 1 6 THR H . . 4.000 2.096 1.809 3.620 . 0 0 "[ . 1 . 2]" 1
37 1 6 THR H 1 6 THR HB . . 3.500 2.396 2.288 2.499 . 0 0 "[ . 1 . 2]" 1
38 1 6 THR H 1 6 THR MG . . 3.800 3.570 3.553 3.602 . 0 0 "[ . 1 . 2]" 1
39 1 6 THR H 1 7 ILE H . . 3.800 2.017 1.924 2.174 . 0 0 "[ . 1 . 2]" 1
40 1 6 THR H 1 8 HIS H . . 4.200 3.663 3.383 3.841 . 0 0 "[ . 1 . 2]" 1
41 1 6 THR HA 1 7 ILE H . . 3.500 3.506 3.488 3.530 0.030 8 0 "[ . 1 . 2]" 1
42 1 6 THR HA 1 8 HIS H . . 4.400 3.549 3.500 3.623 . 0 0 "[ . 1 . 2]" 1
43 1 6 THR HA 1 9 ASN H . . 4.000 4.108 4.071 4.163 0.163 15 0 "[ . 1 . 2]" 1
44 1 6 THR HA 1 9 ASN QB . . 4.900 4.635 4.176 4.864 . 0 0 "[ . 1 . 2]" 1
45 1 6 THR HB 1 7 ILE H . . 4.200 2.984 2.858 3.073 . 0 0 "[ . 1 . 2]" 1
46 1 6 THR HB 1 8 HIS H . . 5.000 4.999 4.904 5.055 0.055 19 0 "[ . 1 . 2]" 1
47 1 6 THR MG 1 7 ILE H . . 4.200 3.002 2.902 3.080 . 0 0 "[ . 1 . 2]" 1
48 1 6 THR MG 1 9 ASN H . . 4.500 3.843 3.721 4.010 . 0 0 "[ . 1 . 2]" 1
49 1 7 ILE H 1 7 ILE HB . . 3.500 2.222 2.172 2.284 . 0 0 "[ . 1 . 2]" 1
50 1 7 ILE H 1 7 ILE HG12 . . 4.600 4.616 4.602 4.627 0.027 11 0 "[ . 1 . 2]" 1
51 1 7 ILE H 1 7 ILE MG . . 4.000 2.706 2.545 2.844 . 0 0 "[ . 1 . 2]" 1
52 1 7 ILE H 1 8 HIS H . . 2.800 2.745 2.714 2.763 . 0 0 "[ . 1 . 2]" 1
53 1 7 ILE H 1 9 ASN H . . 4.400 4.493 4.428 4.552 0.152 16 0 "[ . 1 . 2]" 1
54 1 7 ILE HA 1 8 HIS H . . 3.500 3.432 3.415 3.442 . 0 0 "[ . 1 . 2]" 1
55 1 7 ILE HA 1 9 ASN H . . 4.400 3.495 3.427 3.549 . 0 0 "[ . 1 . 2]" 1
56 1 7 ILE HA 1 10 LEU H . . 4.000 3.168 3.099 3.229 . 0 0 "[ . 1 . 2]" 1
57 1 7 ILE HB 1 8 HIS H . . 3.800 3.882 3.811 3.967 0.167 16 0 "[ . 1 . 2]" 1
58 1 7 ILE HB 1 11 PHE QD . . 4.500 4.533 4.490 4.574 0.074 14 0 "[ . 1 . 2]" 1
59 1 7 ILE MD 1 11 PHE QE . . 3.500 2.062 1.965 2.139 . 0 0 "[ . 1 . 2]" 1
60 1 7 ILE HG12 1 8 HIS H . . 5.000 4.737 4.600 4.884 . 0 0 "[ . 1 . 2]" 1
61 1 7 ILE HG12 1 10 LEU H . . 5.000 4.118 3.990 4.337 . 0 0 "[ . 1 . 2]" 1
62 1 7 ILE HG12 1 11 PHE H . . 5.200 4.464 4.082 4.665 . 0 0 "[ . 1 . 2]" 1
63 1 7 ILE MG 1 8 HIS H . . 4.800 2.423 2.376 2.497 . 0 0 "[ . 1 . 2]" 1
64 1 7 ILE MG 1 10 LEU H . . 4.800 4.399 4.225 4.497 . 0 0 "[ . 1 . 2]" 1
65 1 8 HIS H 1 8 HIS HB2 . . 3.500 2.302 2.205 2.364 . 0 0 "[ . 1 . 2]" 1
66 1 8 HIS H 1 8 HIS HB3 . . 3.500 2.804 2.734 2.922 . 0 0 "[ . 1 . 2]" 1
67 1 8 HIS H 1 9 ASN H . . 2.800 2.797 2.745 2.833 0.033 3 0 "[ . 1 . 2]" 1
68 1 8 HIS HA 1 9 ASN H . . 3.500 3.469 3.443 3.486 . 0 0 "[ . 1 . 2]" 1
69 1 8 HIS HA 1 10 LEU H . . 4.800 4.461 4.344 4.732 . 0 0 "[ . 1 . 2]" 1
70 1 8 HIS HB2 1 9 ASN H . . 3.800 3.926 3.865 3.961 0.161 19 0 "[ . 1 . 2]" 1
71 1 8 HIS HB3 1 9 ASN H . . 3.800 2.958 2.872 3.092 . 0 0 "[ . 1 . 2]" 1
72 1 8 HIS HD2 1 19 PHE HB3 . . 4.800 4.830 4.811 4.863 0.063 12 0 "[ . 1 . 2]" 1
73 1 9 ASN H 1 9 ASN QB . . 3.500 2.176 2.050 2.294 . 0 0 "[ . 1 . 2]" 1
74 1 9 ASN H 1 10 LEU H . . 3.000 2.611 2.505 2.685 . 0 0 "[ . 1 . 2]" 1
75 1 9 ASN HA 1 10 LEU H . . 3.500 3.544 3.530 3.565 0.065 18 0 "[ . 1 . 2]" 1
76 1 9 ASN HA 1 11 PHE H . . 4.400 3.769 3.662 4.144 . 0 0 "[ . 1 . 2]" 1
77 1 9 ASN HA 1 12 ARG HB3 . . 4.900 3.128 2.616 3.747 . 0 0 "[ . 1 . 2]" 1
78 1 9 ASN HA 1 13 LYS H . . 4.600 4.730 4.697 4.783 0.183 20 0 "[ . 1 . 2]" 1
79 1 9 ASN QB 1 10 LEU H . . 3.800 2.596 2.360 2.714 . 0 0 "[ . 1 . 2]" 1
80 1 9 ASN QB 1 11 PHE H . . 4.200 4.293 4.268 4.394 0.194 20 0 "[ . 1 . 2]" 1
81 1 10 LEU H 1 10 LEU QB . . 3.500 2.206 2.154 2.252 . 0 0 "[ . 1 . 2]" 1
82 1 10 LEU H 1 10 LEU QD . . 3.800 3.723 3.475 3.771 . 0 0 "[ . 1 . 2]" 1
83 1 10 LEU H 1 10 LEU HG . . 4.300 4.365 4.313 4.474 0.174 20 0 "[ . 1 . 2]" 1
84 1 10 LEU H 1 11 PHE H . . 3.800 2.542 2.397 2.605 . 0 0 "[ . 1 . 2]" 1
85 1 10 LEU HA 1 11 PHE H . . 3.500 3.342 3.251 3.472 . 0 0 "[ . 1 . 2]" 1
86 1 10 LEU HA 1 14 LEU H . . 4.200 4.274 4.225 4.298 0.098 12 0 "[ . 1 . 2]" 1
87 1 10 LEU QB 1 11 PHE H . . 3.800 3.246 2.940 3.409 . 0 0 "[ . 1 . 2]" 1
88 1 10 LEU QD 1 11 PHE H . . 4.500 4.024 2.993 4.158 . 0 0 "[ . 1 . 2]" 1
89 1 10 LEU QD 1 11 PHE QD . . 4.500 3.867 2.092 4.328 . 0 0 "[ . 1 . 2]" 1
90 1 10 LEU QD 1 11 PHE QE . . 4.800 3.730 2.406 4.181 . 0 0 "[ . 1 . 2]" 1
91 1 10 LEU QD 1 13 LYS H . . 4.800 4.783 4.713 4.927 0.127 20 0 "[ . 1 . 2]" 1
92 1 10 LEU HG 1 11 PHE H . . 4.500 4.240 4.020 4.509 0.009 8 0 "[ . 1 . 2]" 1
93 1 10 LEU HG 1 11 PHE QD . . 4.800 4.041 3.424 4.522 . 0 0 "[ . 1 . 2]" 1
94 1 11 PHE H 1 11 PHE QB . . 3.500 2.308 2.213 2.373 . 0 0 "[ . 1 . 2]" 1
95 1 11 PHE H 1 12 ARG H . . 2.800 2.166 2.048 2.400 . 0 0 "[ . 1 . 2]" 1
96 1 11 PHE H 1 13 LYS H . . 4.200 3.685 3.516 3.915 . 0 0 "[ . 1 . 2]" 1
97 1 11 PHE HA 1 11 PHE QD . . 4.000 2.928 2.723 3.062 . 0 0 "[ . 1 . 2]" 1
98 1 11 PHE HA 1 12 ARG H . . 3.500 3.539 3.530 3.555 0.055 20 0 "[ . 1 . 2]" 1
99 1 11 PHE HA 1 13 LYS H . . 4.800 3.692 3.647 3.763 . 0 0 "[ . 1 . 2]" 1
100 1 11 PHE HA 1 14 LEU QB . . 5.000 1.960 1.905 2.055 . 0 0 "[ . 1 . 2]" 1
101 1 11 PHE QB 1 11 PHE QE . . 4.200 3.924 3.922 3.926 . 0 0 "[ . 1 . 2]" 1
102 1 11 PHE QB 1 12 ARG H . . 3.800 2.620 2.533 2.672 . 0 0 "[ . 1 . 2]" 1
103 1 11 PHE QB 1 19 PHE QE . . 4.800 4.809 4.801 4.830 0.030 18 0 "[ . 1 . 2]" 1
104 1 11 PHE HB2 1 13 LYS H . . 4.800 4.927 4.878 4.973 0.173 8 0 "[ . 1 . 2]" 1
105 1 11 PHE HB2 1 14 LEU H . . 5.100 5.365 5.342 5.380 0.280 17 0 "[ . 1 . 2]" 1
106 1 11 PHE HB2 1 15 THR H . . 4.800 4.927 4.894 4.961 0.161 20 0 "[ . 1 . 2]" 1
107 1 12 ARG H 1 12 ARG QB . . 3.500 2.268 2.166 2.440 . 0 0 "[ . 1 . 2]" 1
108 1 12 ARG H 1 12 ARG QD . . 4.100 3.833 3.547 4.213 0.113 7 0 "[ . 1 . 2]" 1
109 1 12 ARG H 1 12 ARG QG . . 3.800 2.781 2.243 3.991 0.191 7 0 "[ . 1 . 2]" 1
110 1 12 ARG H 1 13 LYS H . . 2.800 2.813 2.792 2.856 0.056 10 0 "[ . 1 . 2]" 1
111 1 12 ARG HA 1 13 LYS H . . 3.500 3.468 3.459 3.484 . 0 0 "[ . 1 . 2]" 1
112 1 12 ARG QB 1 13 LYS H . . 3.800 3.495 2.936 3.595 . 0 0 "[ . 1 . 2]" 1
113 1 12 ARG QD 1 13 LYS H . . 4.200 3.837 2.983 4.391 0.191 7 0 "[ . 1 . 2]" 1
114 1 12 ARG QG 1 13 LYS H . . 4.000 2.385 2.138 3.606 . 0 0 "[ . 1 . 2]" 1
115 1 13 LYS H 1 13 LYS QB . . 3.500 2.394 2.348 2.424 . 0 0 "[ . 1 . 2]" 1
116 1 13 LYS H 1 13 LYS QD . . 4.500 4.349 3.722 4.590 0.090 7 0 "[ . 1 . 2]" 1
117 1 13 LYS H 1 13 LYS QG . . 4.200 3.755 2.910 4.117 . 0 0 "[ . 1 . 2]" 1
118 1 13 LYS H 1 14 LEU H . . 3.000 2.112 2.076 2.178 . 0 0 "[ . 1 . 2]" 1
119 1 13 LYS H 1 15 THR H . . 4.200 3.823 3.770 3.909 . 0 0 "[ . 1 . 2]" 1
120 1 13 LYS HA 1 14 LEU H . . 3.500 3.530 3.525 3.535 0.035 10 0 "[ . 1 . 2]" 1
121 1 13 LYS HA 1 15 THR H . . 4.600 4.767 4.714 4.870 0.270 20 0 "[ . 1 . 2]" 1
122 1 13 LYS QB 1 14 LEU H . . 3.900 2.610 2.562 2.639 . 0 0 "[ . 1 . 2]" 1
123 1 13 LYS HB3 1 16 HIS H . . 5.100 5.301 5.270 5.341 0.241 12 0 "[ . 1 . 2]" 1
124 1 13 LYS QD 1 14 LEU H . . 4.500 4.477 4.267 4.558 0.058 12 0 "[ . 1 . 2]" 1
125 1 13 LYS QG 1 14 LEU H . . 4.200 4.203 3.786 4.252 0.052 8 0 "[ . 1 . 2]" 1
126 1 14 LEU H 1 14 LEU QB . . 3.500 2.199 2.146 2.217 . 0 0 "[ . 1 . 2]" 1
127 1 14 LEU H 1 14 LEU QD . . 3.800 3.614 3.558 3.740 . 0 0 "[ . 1 . 2]" 1
128 1 14 LEU H 1 14 LEU HG . . 4.500 4.515 4.226 4.620 0.120 2 0 "[ . 1 . 2]" 1
129 1 14 LEU H 1 15 THR H . . 3.200 2.726 2.698 2.748 . 0 0 "[ . 1 . 2]" 1
130 1 14 LEU HA 1 15 THR H . . 3.500 3.561 3.559 3.564 0.064 10 0 "[ . 1 . 2]" 1
131 1 14 LEU HA 1 16 HIS H . . 4.400 3.957 3.823 4.067 . 0 0 "[ . 1 . 2]" 1
132 1 14 LEU QB 1 15 THR H . . 3.800 2.412 2.379 2.476 . 0 0 "[ . 1 . 2]" 1
133 1 14 LEU QB 1 16 HIS H . . 4.800 4.431 4.375 4.509 . 0 0 "[ . 1 . 2]" 1
134 1 14 LEU QD 1 15 THR H . . 4.500 2.789 2.487 3.512 . 0 0 "[ . 1 . 2]" 1
135 1 14 LEU QD 1 17 ARG H . . 4.900 4.999 4.910 5.142 0.242 12 0 "[ . 1 . 2]" 1
136 1 14 LEU HG 1 15 THR H . . 4.500 4.113 2.923 4.578 0.078 1 0 "[ . 1 . 2]" 1
137 1 15 THR H 1 15 THR HB . . 3.500 2.889 2.825 2.936 . 0 0 "[ . 1 . 2]" 1
138 1 15 THR H 1 15 THR MG . . 3.800 2.112 2.072 2.247 . 0 0 "[ . 1 . 2]" 1
139 1 15 THR H 1 16 HIS H . . 2.800 2.676 2.618 2.815 0.015 8 0 "[ . 1 . 2]" 1
140 1 15 THR HA 1 16 HIS H . . 3.500 2.993 2.912 3.058 . 0 0 "[ . 1 . 2]" 1
141 1 15 THR HB 1 16 HIS H . . 4.500 4.566 4.541 4.604 0.104 8 0 "[ . 1 . 2]" 1
142 1 15 THR HB 1 18 LEU H . . 4.900 4.974 4.950 5.007 0.107 20 0 "[ . 1 . 2]" 1
143 1 15 THR MG 1 16 HIS H . . 4.200 3.449 3.334 3.583 . 0 0 "[ . 1 . 2]" 1
144 1 15 THR MG 1 18 LEU H . . 4.800 3.915 3.756 4.055 . 0 0 "[ . 1 . 2]" 1
145 1 16 HIS H 1 16 HIS HB2 . . 3.800 3.006 2.213 3.586 . 0 0 "[ . 1 . 2]" 1
146 1 16 HIS H 1 16 HIS HB3 . . 3.500 2.548 2.306 2.914 . 0 0 "[ . 1 . 2]" 1
147 1 16 HIS H 1 17 ARG H . . 3.000 2.760 2.739 2.785 . 0 0 "[ . 1 . 2]" 1
148 1 16 HIS H 1 18 LEU H . . 4.200 4.307 4.282 4.337 0.137 8 0 "[ . 1 . 2]" 1
149 1 16 HIS HA 1 17 ARG H . . 3.500 3.461 3.437 3.479 . 0 0 "[ . 1 . 2]" 1
150 1 16 HIS HA 1 20 ARG H . . 4.200 3.938 3.805 4.198 . 0 0 "[ . 1 . 2]" 1
151 1 16 HIS HB2 1 17 ARG H . . 4.200 4.020 3.824 4.121 . 0 0 "[ . 1 . 2]" 1
152 1 16 HIS HB3 1 17 ARG H . . 4.500 3.541 2.917 4.051 . 0 0 "[ . 1 . 2]" 1
153 1 17 ARG H 1 17 ARG QB . . 3.500 2.450 2.224 2.625 . 0 0 "[ . 1 . 2]" 1
154 1 17 ARG H 1 17 ARG QD . . 4.000 3.065 2.032 4.006 0.006 5 0 "[ . 1 . 2]" 1
155 1 17 ARG H 1 17 ARG QG . . 4.000 2.460 2.029 4.023 0.023 5 0 "[ . 1 . 2]" 1
156 1 17 ARG H 1 18 LEU H . . 3.800 2.601 2.533 2.685 . 0 0 "[ . 1 . 2]" 1
157 1 17 ARG H 1 19 PHE H . . 4.200 3.995 3.902 4.112 . 0 0 "[ . 1 . 2]" 1
158 1 17 ARG HA 1 18 LEU H . . 3.500 3.472 3.460 3.481 . 0 0 "[ . 1 . 2]" 1
159 1 17 ARG HA 1 20 ARG QB . . 4.900 3.467 3.287 3.728 . 0 0 "[ . 1 . 2]" 1
160 1 17 ARG QB 1 18 LEU H . . 4.500 3.181 2.826 3.595 . 0 0 "[ . 1 . 2]" 1
161 1 17 ARG QD 1 18 LEU H . . 4.800 4.098 3.020 4.696 . 0 0 "[ . 1 . 2]" 1
162 1 17 ARG QG 1 18 LEU H . . 4.500 3.398 2.124 4.476 . 0 0 "[ . 1 . 2]" 1
163 1 18 LEU H 1 18 LEU QB . . 3.500 2.373 2.233 2.727 . 0 0 "[ . 1 . 2]" 1
164 1 18 LEU H 1 18 LEU QD . . 3.800 3.551 2.703 3.820 0.020 11 0 "[ . 1 . 2]" 1
165 1 18 LEU H 1 18 LEU HG . . 4.000 3.623 2.321 4.040 0.040 20 0 "[ . 1 . 2]" 1
166 1 18 LEU H 1 19 PHE H . . 3.800 2.085 2.005 2.154 . 0 0 "[ . 1 . 2]" 1
167 1 18 LEU H 1 20 ARG H . . 4.400 3.720 3.624 3.924 . 0 0 "[ . 1 . 2]" 1
168 1 18 LEU HA 1 19 PHE H . . 3.500 3.522 3.507 3.539 0.039 19 0 "[ . 1 . 2]" 1
169 1 18 LEU HA 1 20 ARG H . . 4.400 3.675 3.618 3.841 . 0 0 "[ . 1 . 2]" 1
170 1 18 LEU QB 1 19 PHE H . . 3.800 2.757 2.572 2.864 . 0 0 "[ . 1 . 2]" 1
171 1 18 LEU QD 1 19 PHE H . . 4.500 3.762 3.632 3.983 . 0 0 "[ . 1 . 2]" 1
172 1 18 LEU HG 1 19 PHE H . . 4.500 3.355 3.078 3.987 . 0 0 "[ . 1 . 2]" 1
173 1 19 PHE H 1 19 PHE QB . . 3.500 2.194 2.175 2.266 . 0 0 "[ . 1 . 2]" 1
174 1 19 PHE H 1 20 ARG H . . 3.000 2.800 2.701 2.937 . 0 0 "[ . 1 . 2]" 1
175 1 19 PHE HA 1 19 PHE QD . . 4.000 2.471 2.236 2.976 . 0 0 "[ . 1 . 2]" 1
176 1 19 PHE HA 1 20 ARG H . . 3.500 2.957 2.842 3.025 . 0 0 "[ . 1 . 2]" 1
177 1 19 PHE QB 1 19 PHE QE . . 4.200 3.941 3.922 3.958 . 0 0 "[ . 1 . 2]" 1
178 1 19 PHE QB 1 20 ARG H . . 3.800 3.748 3.692 3.829 0.029 16 0 "[ . 1 . 2]" 1
179 1 19 PHE HB3 1 21 ARG H . . 4.800 4.764 4.518 4.799 . 0 0 "[ . 1 . 2]" 1
180 1 20 ARG H 1 20 ARG QB . . 3.500 2.393 2.228 2.630 . 0 0 "[ . 1 . 2]" 1
181 1 20 ARG H 1 20 ARG QD . . 4.000 3.589 2.061 4.015 0.015 9 0 "[ . 1 . 2]" 1
182 1 20 ARG H 1 20 ARG QG . . 4.000 2.656 1.925 4.047 0.047 13 0 "[ . 1 . 2]" 1
183 1 20 ARG H 1 21 ARG H . . 2.800 2.749 2.640 2.779 . 0 0 "[ . 1 . 2]" 1
184 1 20 ARG HA 1 21 ARG H . . 3.500 3.486 3.460 3.494 . 0 0 "[ . 1 . 2]" 1
185 1 20 ARG QB 1 21 ARG H . . 4.500 3.387 2.805 3.583 . 0 0 "[ . 1 . 2]" 1
186 1 20 ARG QD 1 21 ARG H . . 4.800 3.935 2.778 4.801 0.001 13 0 "[ . 1 . 2]" 1
187 1 20 ARG QG 1 21 ARG H . . 4.500 2.533 2.070 4.150 . 0 0 "[ . 1 . 2]" 1
188 1 21 ARG H 1 21 ARG QB . . 3.500 2.306 2.043 2.700 . 0 0 "[ . 1 . 2]" 1
189 1 21 ARG H 1 21 ARG QD . . 4.000 3.323 2.202 4.003 0.003 11 0 "[ . 1 . 2]" 1
190 1 21 ARG H 1 21 ARG QG . . 4.000 2.919 2.073 4.019 0.019 11 0 "[ . 1 . 2]" 1
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