NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407273 |
1y5c   |
6462 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1y5c
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 237
_Distance_constraint_stats_list.Viol_count 232
_Distance_constraint_stats_list.Viol_total 706.912
_Distance_constraint_stats_list.Viol_max 0.903
_Distance_constraint_stats_list.Viol_rms 0.0557
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.1524
_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 6.808 0.903 5 5 "[ + * 1 *. *-]"
1 2 ARG 2.546 0.499 19 0 "[ . 1 . 2]"
1 3 TRP 7.712 0.814 14 2 "[ . - 1 +. 2]"
1 4 GLN 10.870 0.773 10 8 "[ **. * +*- . * *]"
1 5 TRP 5.508 0.903 5 4 "[ + * 1 . *-]"
1 6 ARG 4.771 0.512 1 2 "[+ . - 1 . 2]"
1 7 MET 0.661 0.244 16 0 "[ . 1 . 2]"
1 8 LYS 2.757 0.560 2 1 "[ + . 1 . 2]"
1 9 LYS 2.156 0.232 14 0 "[ . 1 . 2]"
1 10 LEU 7.495 0.458 18 0 "[ . 1 . 2]"
1 11 GLY 0.633 0.458 18 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 1 ARG QD 4.300 . 6.000 3.705 2.026 4.269 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG HA 1 1 ARG HE 4.000 . 6.000 4.726 1.940 5.969 0.060 20 0 "[ . 1 . 2]" 1
3 1 1 ARG HA 1 1 ARG HG2 3.100 . 4.300 2.963 2.505 3.798 . 0 0 "[ . 1 . 2]" 1
4 1 1 ARG HA 1 2 ARG H 2.600 . 3.400 2.417 2.164 3.517 0.117 14 0 "[ . 1 . 2]" 1
5 1 1 ARG HA 1 3 TRP H 5.200 . 6.000 4.169 3.680 5.247 . 0 0 "[ . 1 . 2]" 1
6 1 1 ARG HB2 1 1 ARG QD 3.000 . 4.100 2.567 2.298 3.437 . 0 0 "[ . 1 . 2]" 1
7 1 1 ARG HB2 1 1 ARG HE 3.700 . 5.400 3.952 2.067 4.811 . 0 0 "[ . 1 . 2]" 1
8 1 1 ARG HB2 1 1 ARG HG2 2.300 . 3.000 2.851 2.412 3.012 0.012 18 0 "[ . 1 . 2]" 1
9 1 1 ARG HB2 1 2 ARG H 3.800 . 5.600 3.745 2.232 4.226 . 0 0 "[ . 1 . 2]" 1
10 1 1 ARG HB2 1 3 TRP H 3.800 . 5.600 3.774 2.895 5.097 . 0 0 "[ . 1 . 2]" 1
11 1 1 ARG HB2 1 5 TRP HD1 3.800 . 5.600 5.365 4.204 6.503 0.903 5 4 "[ + * 1 . *-]" 1
12 1 1 ARG HB3 1 1 ARG QD 3.200 . 4.500 2.686 2.341 3.391 . 0 0 "[ . 1 . 2]" 1
13 1 1 ARG HB3 1 1 ARG HE 3.500 . 5.100 3.951 2.101 5.265 0.165 11 0 "[ . 1 . 2]" 1
14 1 1 ARG HB3 1 1 ARG HG2 2.300 . 3.000 2.484 2.333 3.012 0.012 9 0 "[ . 1 . 2]" 1
15 1 1 ARG HB3 1 2 ARG H 3.400 . 4.800 3.077 1.882 4.111 0.118 11 0 "[ . 1 . 2]" 1
16 1 1 ARG HB3 1 3 TRP H 3.600 . 5.200 3.225 2.349 4.982 . 0 0 "[ . 1 . 2]" 1
17 1 1 ARG HB3 1 5 TRP HE1 5.000 . 6.000 4.498 3.171 6.145 0.145 20 0 "[ . 1 . 2]" 1
18 1 1 ARG QD 1 1 ARG HE 2.500 . 3.300 2.354 2.177 2.492 . 0 0 "[ . 1 . 2]" 1
19 1 1 ARG QD 1 2 ARG H 5.000 . 6.000 4.574 2.817 5.462 . 0 0 "[ . 1 . 2]" 1
20 1 1 ARG QD 1 4 GLN HA 5.700 . 6.000 4.820 3.551 5.802 . 0 0 "[ . 1 . 2]" 1
21 1 1 ARG QD 1 5 TRP HE1 4.000 . 6.000 3.541 1.915 5.399 0.085 10 0 "[ . 1 . 2]" 1
22 1 1 ARG HE 1 1 ARG HG2 3.000 . 4.100 3.081 2.399 3.938 . 0 0 "[ . 1 . 2]" 1
23 1 1 ARG HG2 1 2 ARG H 4.000 . 6.000 4.070 1.501 5.134 0.499 19 0 "[ . 1 . 2]" 1
24 1 1 ARG HG2 1 3 TRP H 3.700 . 5.400 4.701 2.135 6.214 0.814 14 2 "[ . - 1 +. 2]" 1
25 1 1 ARG HG2 1 5 TRP HE1 4.400 . 6.000 4.562 2.020 6.032 0.032 14 0 "[ . 1 . 2]" 1
26 1 2 ARG H 1 2 ARG HA 2.900 . 4.000 2.806 2.716 2.930 . 0 0 "[ . 1 . 2]" 1
27 1 2 ARG H 1 2 ARG HB2 3.100 . 4.300 3.167 2.409 4.039 . 0 0 "[ . 1 . 2]" 1
28 1 2 ARG H 1 2 ARG HB3 3.100 . 4.300 2.798 2.481 3.695 . 0 0 "[ . 1 . 2]" 1
29 1 2 ARG H 1 2 ARG HD3 5.900 . 6.000 4.259 2.002 5.220 . 0 0 "[ . 1 . 2]" 1
30 1 2 ARG H 1 2 ARG HG2 3.700 . 5.400 3.513 2.002 4.488 . 0 0 "[ . 1 . 2]" 1
31 1 2 ARG H 1 2 ARG HG3 3.800 . 5.600 3.744 2.037 4.583 . 0 0 "[ . 1 . 2]" 1
32 1 2 ARG H 1 3 TRP H 2.900 . 4.000 2.583 1.850 2.952 . 0 0 "[ . 1 . 2]" 1
33 1 2 ARG H 1 3 TRP HA 5.200 . 6.000 5.057 4.036 5.320 . 0 0 "[ . 1 . 2]" 1
34 1 2 ARG H 1 3 TRP HD1 6.000 . 6.000 3.782 2.330 4.571 . 0 0 "[ . 1 . 2]" 1
35 1 2 ARG HA 1 2 ARG HB2 2.700 . 3.600 2.486 2.418 2.626 . 0 0 "[ . 1 . 2]" 1
36 1 2 ARG HA 1 2 ARG HD2 4.900 . 6.000 4.561 3.776 5.123 . 0 0 "[ . 1 . 2]" 1
37 1 2 ARG HA 1 2 ARG HD3 5.400 . 6.000 4.527 3.074 5.537 . 0 0 "[ . 1 . 2]" 1
38 1 2 ARG HA 1 2 ARG HE 6.000 . 6.000 5.221 4.498 6.150 0.150 10 0 "[ . 1 . 2]" 1
39 1 2 ARG HA 1 2 ARG HG2 3.900 . 5.800 3.437 2.413 4.233 . 0 0 "[ . 1 . 2]" 1
40 1 2 ARG HA 1 2 ARG HG3 3.300 . 4.600 3.404 2.567 4.259 . 0 0 "[ . 1 . 2]" 1
41 1 2 ARG HA 1 3 TRP H 3.000 . 4.200 3.370 2.816 3.547 . 0 0 "[ . 1 . 2]" 1
42 1 2 ARG HA 1 3 TRP HD1 4.100 . 6.000 5.093 4.558 5.451 . 0 0 "[ . 1 . 2]" 1
43 1 2 ARG HB2 1 2 ARG HD3 3.300 . 4.600 3.304 2.487 3.784 . 0 0 "[ . 1 . 2]" 1
44 1 2 ARG HB2 1 2 ARG HE 4.600 . 6.000 3.857 2.068 5.279 . 0 0 "[ . 1 . 2]" 1
45 1 2 ARG HB2 1 2 ARG HG3 2.600 . 3.400 2.505 2.292 3.012 . 0 0 "[ . 1 . 2]" 1
46 1 2 ARG HB2 1 3 TRP H 3.600 . 5.200 4.015 3.742 4.482 . 0 0 "[ . 1 . 2]" 1
47 1 2 ARG HB3 1 2 ARG HD3 2.900 . 3.900 3.086 2.439 3.741 . 0 0 "[ . 1 . 2]" 1
48 1 2 ARG HB3 1 2 ARG HE 4.600 . 6.000 4.122 2.044 5.218 . 0 0 "[ . 1 . 2]" 1
49 1 2 ARG HB3 1 2 ARG HG2 2.600 . 3.500 2.551 2.385 3.010 . 0 0 "[ . 1 . 2]" 1
50 1 2 ARG HB3 1 2 ARG HG3 2.700 . 3.600 2.832 2.424 3.012 . 0 0 "[ . 1 . 2]" 1
51 1 2 ARG HB3 1 3 TRP H 3.200 . 4.500 3.580 2.581 4.659 0.159 13 0 "[ . 1 . 2]" 1
52 1 2 ARG HB3 1 3 TRP HD1 4.800 . 6.000 4.381 2.805 5.989 . 0 0 "[ . 1 . 2]" 1
53 1 2 ARG HD3 1 2 ARG HE 3.000 . 4.100 2.560 2.255 2.811 . 0 0 "[ . 1 . 2]" 1
54 1 2 ARG HD3 1 3 TRP H 5.500 . 6.000 4.494 3.329 5.789 . 0 0 "[ . 1 . 2]" 1
55 1 2 ARG HD3 1 3 TRP HZ2 4.800 . 6.000 4.961 4.028 6.479 0.479 16 0 "[ . 1 . 2]" 1
56 1 2 ARG HE 1 2 ARG HG2 3.500 . 5.000 3.171 2.499 3.596 . 0 0 "[ . 1 . 2]" 1
57 1 2 ARG HE 1 2 ARG HG3 3.800 . 5.600 3.133 2.504 4.056 . 0 0 "[ . 1 . 2]" 1
58 1 2 ARG HE 1 3 TRP HE1 5.400 . 6.000 4.903 2.540 6.033 0.033 17 0 "[ . 1 . 2]" 1
59 1 2 ARG HE 1 3 TRP HE3 5.300 . 6.000 4.636 3.414 5.721 . 0 0 "[ . 1 . 2]" 1
60 1 2 ARG HE 1 3 TRP HH2 3.200 . 6.000 5.363 4.564 6.024 0.024 13 0 "[ . 1 . 2]" 1
61 1 2 ARG HG2 1 3 TRP H 3.800 . 5.700 3.914 2.734 5.583 . 0 0 "[ . 1 . 2]" 1
62 1 2 ARG HG2 1 3 TRP HD1 5.100 . 6.000 4.334 3.222 6.021 0.021 13 0 "[ . 1 . 2]" 1
63 1 2 ARG HG3 1 3 TRP H 4.100 . 6.000 4.050 2.249 5.529 . 0 0 "[ . 1 . 2]" 1
64 1 2 ARG HG3 1 3 TRP HD1 5.500 . 6.000 4.425 2.442 6.000 . 0 0 "[ . 1 . 2]" 1
65 1 3 TRP H 1 3 TRP HA 2.700 . 3.600 2.840 2.799 2.891 . 0 0 "[ . 1 . 2]" 1
66 1 3 TRP H 1 3 TRP HD1 3.300 . 4.600 2.084 1.973 2.263 0.027 2 0 "[ . 1 . 2]" 1
67 1 3 TRP H 1 3 TRP HE1 6.000 . 6.000 4.425 4.299 4.584 . 0 0 "[ . 1 . 2]" 1
68 1 3 TRP H 1 4 GLN H 3.500 . 5.100 4.009 3.864 4.133 . 0 0 "[ . 1 . 2]" 1
69 1 3 TRP H 1 4 GLN HA 4.100 . 6.000 4.468 4.397 4.544 . 0 0 "[ . 1 . 2]" 1
70 1 3 TRP H 1 5 TRP H 3.600 . 5.300 4.451 4.122 4.869 . 0 0 "[ . 1 . 2]" 1
71 1 3 TRP H 1 5 TRP HD1 5.000 . 6.000 4.030 3.460 4.580 . 0 0 "[ . 1 . 2]" 1
72 1 3 TRP H 1 5 TRP HE1 3.900 . 5.800 5.297 4.693 5.834 0.034 8 0 "[ . 1 . 2]" 1
73 1 3 TRP HA 1 3 TRP HB3 2.400 . 3.100 2.396 2.378 2.411 . 0 0 "[ . 1 . 2]" 1
74 1 3 TRP HA 1 3 TRP HD1 3.500 . 5.100 3.809 3.791 3.829 . 0 0 "[ . 1 . 2]" 1
75 1 3 TRP HA 1 4 GLN H 2.900 . 3.900 3.157 3.058 3.235 . 0 0 "[ . 1 . 2]" 1
76 1 3 TRP HA 1 4 GLN HG3 5.100 . 6.000 4.644 3.260 5.641 . 0 0 "[ . 1 . 2]" 1
77 1 3 TRP HA 1 5 TRP H 3.100 . 6.000 5.218 5.099 5.344 . 0 0 "[ . 1 . 2]" 1
78 1 3 TRP HA 1 5 TRP HD1 4.000 . 6.000 5.681 5.347 5.904 . 0 0 "[ . 1 . 2]" 1
79 1 3 TRP HB3 1 3 TRP HE3 2.400 . 3.100 2.814 2.743 2.918 . 0 0 "[ . 1 . 2]" 1
80 1 3 TRP HB3 1 4 GLN H 3.900 . 6.000 3.233 3.199 3.254 . 0 0 "[ . 1 . 2]" 1
81 1 3 TRP HB3 1 4 GLN HA 6.000 . 6.000 5.693 5.675 5.711 . 0 0 "[ . 1 . 2]" 1
82 1 3 TRP HB3 1 4 GLN HG3 3.800 . 5.600 5.581 5.005 6.017 0.417 14 0 "[ . 1 . 2]" 1
83 1 3 TRP HB3 1 5 TRP H 2.800 . 6.000 5.137 5.055 5.267 . 0 0 "[ . 1 . 2]" 1
84 1 3 TRP HB3 1 5 TRP HD1 2.900 . 6.000 5.677 5.570 5.874 . 0 0 "[ . 1 . 2]" 1
85 1 3 TRP HD1 1 4 GLN H 4.000 . 6.000 3.139 2.927 3.373 . 0 0 "[ . 1 . 2]" 1
86 1 3 TRP HD1 1 4 GLN HA 4.700 . 6.000 3.742 3.447 4.081 . 0 0 "[ . 1 . 2]" 1
87 1 3 TRP HD1 1 4 GLN HG2 5.100 . 6.000 5.485 5.279 5.951 . 0 0 "[ . 1 . 2]" 1
88 1 3 TRP HD1 1 4 GLN HG3 6.000 . 6.000 5.719 5.213 6.036 0.036 13 0 "[ . 1 . 2]" 1
89 1 3 TRP HD1 1 5 TRP H 3.900 . 5.800 2.663 2.482 2.914 . 0 0 "[ . 1 . 2]" 1
90 1 3 TRP HD1 1 5 TRP HA 5.400 . 6.000 5.111 4.862 5.470 . 0 0 "[ . 1 . 2]" 1
91 1 3 TRP HD1 1 5 TRP HB2 4.400 . 6.000 5.354 5.013 5.812 . 0 0 "[ . 1 . 2]" 1
92 1 3 TRP HD1 1 5 TRP HE1 5.600 . 6.000 4.164 4.028 4.364 . 0 0 "[ . 1 . 2]" 1
93 1 3 TRP HE1 1 5 TRP H 6.000 . 6.000 3.225 3.004 3.419 . 0 0 "[ . 1 . 2]" 1
94 1 3 TRP HE1 1 5 TRP HA 5.900 . 6.000 4.626 4.117 5.300 . 0 0 "[ . 1 . 2]" 1
95 1 3 TRP HE1 1 5 TRP HB2 5.800 . 6.000 3.768 3.295 4.537 . 0 0 "[ . 1 . 2]" 1
96 1 3 TRP HE1 1 5 TRP HD1 4.800 . 6.000 2.531 2.252 2.875 . 0 0 "[ . 1 . 2]" 1
97 1 3 TRP HE1 1 5 TRP HE3 6.000 . 6.000 5.046 4.707 5.651 . 0 0 "[ . 1 . 2]" 1
98 1 3 TRP HE1 1 9 LYS QD 5.700 . 6.000 3.838 1.683 5.156 0.017 12 0 "[ . 1 . 2]" 1
99 1 3 TRP HH2 1 5 TRP HB2 4.500 . 6.000 5.379 5.212 5.730 . 0 0 "[ . 1 . 2]" 1
100 1 3 TRP HZ2 1 5 TRP H 5.000 . 6.000 5.113 5.001 5.285 . 0 0 "[ . 1 . 2]" 1
101 1 3 TRP HZ2 1 5 TRP HA 5.200 . 6.000 5.002 4.519 5.651 . 0 0 "[ . 1 . 2]" 1
102 1 3 TRP HZ2 1 5 TRP HB2 4.100 . 6.000 3.838 3.645 4.311 . 0 0 "[ . 1 . 2]" 1
103 1 3 TRP HZ2 1 6 ARG H 5.300 . 6.000 5.528 5.339 6.001 0.001 8 0 "[ . 1 . 2]" 1
104 1 3 TRP HZ2 1 9 LYS H 5.000 . 6.000 4.631 4.057 5.088 . 0 0 "[ . 1 . 2]" 1
105 1 3 TRP HZ2 1 9 LYS HA 4.900 . 6.000 5.495 4.279 6.017 0.017 3 0 "[ . 1 . 2]" 1
106 1 3 TRP HZ2 1 9 LYS QD 4.100 . 6.000 3.870 2.220 5.282 . 0 0 "[ . 1 . 2]" 1
107 1 4 GLN H 1 4 GLN HA 2.700 . 3.600 2.905 2.852 2.936 . 0 0 "[ . 1 . 2]" 1
108 1 4 GLN H 1 4 GLN HB3 3.100 . 4.300 3.607 3.362 3.907 . 0 0 "[ . 1 . 2]" 1
109 1 4 GLN H 1 4 GLN HG2 2.500 . 3.300 3.123 2.399 4.073 0.773 10 8 "[ **. * +*- . * *]" 1
110 1 4 GLN H 1 4 GLN HG3 2.900 . 4.000 3.121 2.984 3.248 . 0 0 "[ . 1 . 2]" 1
111 1 4 GLN H 1 5 TRP H 2.800 . 3.800 2.742 2.481 2.955 . 0 0 "[ . 1 . 2]" 1
112 1 4 GLN H 1 5 TRP HA 3.600 . 5.200 4.099 3.945 4.256 . 0 0 "[ . 1 . 2]" 1
113 1 4 GLN H 1 5 TRP HD1 5.700 . 6.000 3.979 3.699 4.267 . 0 0 "[ . 1 . 2]" 1
114 1 4 GLN HA 1 4 GLN HB3 2.900 . 4.000 2.426 2.395 2.459 . 0 0 "[ . 1 . 2]" 1
115 1 4 GLN HA 1 4 GLN HG2 3.000 . 4.100 3.248 2.530 3.717 . 0 0 "[ . 1 . 2]" 1
116 1 4 GLN HA 1 4 GLN HG3 3.300 . 4.700 3.517 3.114 3.787 . 0 0 "[ . 1 . 2]" 1
117 1 4 GLN HA 1 5 TRP H 2.500 . 3.300 2.605 2.548 2.658 . 0 0 "[ . 1 . 2]" 1
118 1 4 GLN HA 1 5 TRP HB2 5.100 . 6.000 5.974 5.924 6.006 0.006 15 0 "[ . 1 . 2]" 1
119 1 4 GLN HA 1 5 TRP HD1 5.000 . 6.000 3.356 3.153 3.498 . 0 0 "[ . 1 . 2]" 1
120 1 4 GLN HB3 1 4 GLN HG3 2.900 . 3.900 3.008 3.006 3.010 . 0 0 "[ . 1 . 2]" 1
121 1 4 GLN HB3 1 5 TRP H 4.200 . 6.000 4.535 4.363 4.642 . 0 0 "[ . 1 . 2]" 1
122 1 4 GLN HE21 1 4 GLN HG3 3.900 . 5.800 2.809 2.117 3.297 . 0 0 "[ . 1 . 2]" 1
123 1 4 GLN HG2 1 5 TRP H 3.800 . 5.600 4.824 4.619 5.085 . 0 0 "[ . 1 . 2]" 1
124 1 4 GLN HG2 1 5 TRP HD1 4.400 . 6.000 5.952 5.777 6.054 0.054 8 0 "[ . 1 . 2]" 1
125 1 4 GLN HG3 1 5 TRP H 4.200 . 6.000 4.693 4.406 5.087 . 0 0 "[ . 1 . 2]" 1
126 1 4 GLN HG3 1 5 TRP HD1 4.900 . 6.000 6.020 5.950 6.056 0.056 10 0 "[ . 1 . 2]" 1
127 1 5 TRP H 1 5 TRP HA 2.800 . 3.800 2.802 2.786 2.831 . 0 0 "[ . 1 . 2]" 1
128 1 5 TRP H 1 5 TRP HB2 2.800 . 3.800 3.573 3.562 3.584 . 0 0 "[ . 1 . 2]" 1
129 1 5 TRP H 1 5 TRP HD1 3.000 . 6.000 1.677 1.592 1.755 . 0 0 "[ . 1 . 2]" 1
130 1 5 TRP H 1 5 TRP HE1 6.000 . 6.000 4.152 4.096 4.250 . 0 0 "[ . 1 . 2]" 1
131 1 5 TRP H 1 5 TRP HE3 4.700 . 6.000 5.390 5.354 5.434 . 0 0 "[ . 1 . 2]" 1
132 1 5 TRP H 1 6 ARG H 3.500 . 5.000 4.315 4.231 4.415 . 0 0 "[ . 1 . 2]" 1
133 1 5 TRP H 1 6 ARG HA 4.800 . 6.000 5.386 5.291 5.455 . 0 0 "[ . 1 . 2]" 1
134 1 5 TRP HA 1 5 TRP HB2 2.400 . 3.100 2.470 2.446 2.490 . 0 0 "[ . 1 . 2]" 1
135 1 5 TRP HA 1 5 TRP HD1 3.900 . 5.800 4.108 4.041 4.170 . 0 0 "[ . 1 . 2]" 1
136 1 5 TRP HA 1 5 TRP HE3 4.100 . 6.000 4.697 4.621 4.795 . 0 0 "[ . 1 . 2]" 1
137 1 5 TRP HA 1 6 ARG H 2.700 . 3.600 2.966 2.835 3.063 . 0 0 "[ . 1 . 2]" 1
138 1 5 TRP HA 1 6 ARG HB3 5.000 . 6.000 5.053 4.321 5.759 . 0 0 "[ . 1 . 2]" 1
139 1 5 TRP HA 1 6 ARG HG2 4.300 . 6.000 4.033 3.340 5.136 . 0 0 "[ . 1 . 2]" 1
140 1 5 TRP HB2 1 5 TRP HD1 3.200 . 4.400 3.896 3.890 3.905 . 0 0 "[ . 1 . 2]" 1
141 1 5 TRP HB2 1 5 TRP HE1 5.200 . 6.000 5.282 5.278 5.285 . 0 0 "[ . 1 . 2]" 1
142 1 5 TRP HB2 1 5 TRP HE3 2.600 . 3.500 2.403 2.368 2.415 . 0 0 "[ . 1 . 2]" 1
143 1 5 TRP HB2 1 5 TRP HZ3 6.000 . 6.000 4.825 4.792 4.837 . 0 0 "[ . 1 . 2]" 1
144 1 5 TRP HB2 1 6 ARG H 2.400 . 3.100 1.736 1.686 1.799 0.014 14 0 "[ . 1 . 2]" 1
145 1 5 TRP HB2 1 6 ARG HA 6.000 . 6.000 4.426 4.382 4.500 . 0 0 "[ . 1 . 2]" 1
146 1 5 TRP HB2 1 6 ARG HB2 4.900 . 6.000 5.051 4.293 5.711 . 0 0 "[ . 1 . 2]" 1
147 1 5 TRP HB2 1 8 LYS H 4.300 . 6.000 3.220 2.924 3.464 . 0 0 "[ . 1 . 2]" 1
148 1 5 TRP HB2 1 8 LYS HG2 5.000 . 6.000 4.761 2.565 5.915 . 0 0 "[ . 1 . 2]" 1
149 1 5 TRP HD1 1 6 ARG H 4.500 . 6.000 4.679 4.418 4.853 . 0 0 "[ . 1 . 2]" 1
150 1 5 TRP HD1 1 6 ARG HA 5.200 . 6.000 5.684 5.367 5.883 . 0 0 "[ . 1 . 2]" 1
151 1 5 TRP HD1 1 9 LYS QE 5.600 . 6.000 4.584 3.447 5.726 . 0 0 "[ . 1 . 2]" 1
152 1 5 TRP HE1 1 6 ARG H 5.800 . 6.000 5.665 5.300 5.933 . 0 0 "[ . 1 . 2]" 1
153 1 5 TRP HE3 1 6 ARG H 3.300 . 4.600 2.203 1.993 2.420 0.007 11 0 "[ . 1 . 2]" 1
154 1 5 TRP HE3 1 6 ARG HA 4.200 . 6.000 4.238 3.980 4.662 . 0 0 "[ . 1 . 2]" 1
155 1 5 TRP HE3 1 6 ARG HB2 5.300 . 6.000 4.955 4.455 5.500 . 0 0 "[ . 1 . 2]" 1
156 1 5 TRP HE3 1 8 LYS H 4.200 . 6.000 2.095 1.926 2.359 0.074 3 0 "[ . 1 . 2]" 1
157 1 5 TRP HE3 1 9 LYS QD 5.100 . 6.000 4.376 3.400 5.682 . 0 0 "[ . 1 . 2]" 1
158 1 5 TRP HE3 1 9 LYS QE 4.500 . 6.000 4.267 3.360 5.428 . 0 0 "[ . 1 . 2]" 1
159 1 5 TRP HE3 1 9 LYS HG3 4.200 . 6.000 4.122 2.773 6.232 0.232 14 0 "[ . 1 . 2]" 1
160 1 5 TRP HE3 1 10 LEU H 5.100 . 6.000 4.029 3.545 4.809 . 0 0 "[ . 1 . 2]" 1
161 1 5 TRP HH2 1 7 MET HA 6.000 . 6.000 4.094 3.742 4.274 . 0 0 "[ . 1 . 2]" 1
162 1 5 TRP HH2 1 7 MET QB 5.100 . 6.000 5.245 4.886 5.685 . 0 0 "[ . 1 . 2]" 1
163 1 5 TRP HH2 1 9 LYS QE 4.200 . 6.000 4.425 3.044 5.609 . 0 0 "[ . 1 . 2]" 1
164 1 5 TRP HZ2 1 7 MET HA 5.700 . 6.000 5.861 5.445 6.028 0.028 4 0 "[ . 1 . 2]" 1
165 1 5 TRP HZ2 1 9 LYS QD 4.300 . 6.000 4.338 3.306 5.607 . 0 0 "[ . 1 . 2]" 1
166 1 5 TRP HZ3 1 6 ARG HA 5.800 . 6.000 5.272 4.867 5.822 . 0 0 "[ . 1 . 2]" 1
167 1 5 TRP HZ3 1 7 MET H 5.700 . 6.000 4.080 3.947 4.205 . 0 0 "[ . 1 . 2]" 1
168 1 5 TRP HZ3 1 7 MET HA 5.100 . 6.000 1.929 1.792 2.130 0.008 7 0 "[ . 1 . 2]" 1
169 1 5 TRP HZ3 1 7 MET QB 6.000 . 6.000 3.698 3.433 4.168 . 0 0 "[ . 1 . 2]" 1
170 1 5 TRP HZ3 1 9 LYS HG3 5.000 . 6.000 4.228 3.422 6.112 0.112 14 0 "[ . 1 . 2]" 1
171 1 6 ARG H 1 6 ARG HA 2.400 . 3.100 2.871 2.823 2.918 . 0 0 "[ . 1 . 2]" 1
172 1 6 ARG H 1 6 ARG HE 5.000 . 6.000 5.351 4.229 6.061 0.061 12 0 "[ . 1 . 2]" 1
173 1 6 ARG H 1 6 ARG HG2 2.800 . 3.800 3.414 2.679 4.312 0.512 1 2 "[+ . - 1 . 2]" 1
174 1 6 ARG HA 1 6 ARG HB2 2.900 . 3.900 2.763 2.459 3.028 . 0 0 "[ . 1 . 2]" 1
175 1 6 ARG HA 1 6 ARG HB3 2.900 . 4.000 2.441 2.333 2.528 . 0 0 "[ . 1 . 2]" 1
176 1 6 ARG HA 1 6 ARG HD2 3.600 . 5.200 4.486 2.062 5.539 0.339 13 0 "[ . 1 . 2]" 1
177 1 6 ARG HA 1 6 ARG HE 5.200 . 6.000 4.941 3.617 6.000 . 0 0 "[ . 1 . 2]" 1
178 1 6 ARG HA 1 6 ARG HG2 2.900 . 3.900 3.204 2.534 3.768 . 0 0 "[ . 1 . 2]" 1
179 1 6 ARG HA 1 8 LYS H 3.000 . 6.000 5.122 4.901 5.326 . 0 0 "[ . 1 . 2]" 1
180 1 6 ARG HB2 1 6 ARG HD2 3.100 . 4.300 3.051 2.409 3.760 . 0 0 "[ . 1 . 2]" 1
181 1 6 ARG HB2 1 6 ARG HE 3.500 . 5.000 3.802 2.060 4.616 . 0 0 "[ . 1 . 2]" 1
182 1 6 ARG HB2 1 7 MET H 2.600 . 3.400 2.779 1.951 3.481 0.081 4 0 "[ . 1 . 2]" 1
183 1 6 ARG HB3 1 6 ARG HD2 3.200 . 4.500 3.024 2.457 3.723 . 0 0 "[ . 1 . 2]" 1
184 1 6 ARG HB3 1 6 ARG HE 3.200 . 4.500 3.570 2.019 4.824 0.324 15 0 "[ . 1 . 2]" 1
185 1 6 ARG HB3 1 8 LYS H 3.200 . 6.000 5.414 5.005 5.826 . 0 0 "[ . 1 . 2]" 1
186 1 6 ARG HD2 1 6 ARG HE 2.500 . 3.300 2.745 2.270 2.813 . 0 0 "[ . 1 . 2]" 1
187 1 6 ARG HD2 1 6 ARG HG2 2.400 . 3.100 2.758 2.424 3.017 . 0 0 "[ . 1 . 2]" 1
188 1 6 ARG HE 1 6 ARG HG2 3.000 . 4.100 2.886 2.498 4.015 . 0 0 "[ . 1 . 2]" 1
189 1 7 MET H 1 7 MET HA 2.800 . 3.800 2.827 2.802 2.887 . 0 0 "[ . 1 . 2]" 1
190 1 7 MET H 1 7 MET QB 2.900 . 4.000 3.258 2.862 3.412 . 0 0 "[ . 1 . 2]" 1
191 1 7 MET H 1 7 MET HG2 3.600 . 5.200 3.267 2.821 4.355 . 0 0 "[ . 1 . 2]" 1
192 1 7 MET H 1 7 MET HG3 3.300 . 4.700 3.464 2.855 4.485 . 0 0 "[ . 1 . 2]" 1
193 1 7 MET H 1 8 LYS H 2.600 . 3.500 1.986 1.771 2.173 . 0 0 "[ . 1 . 2]" 1
194 1 7 MET HA 1 7 MET QB 3.100 . 3.600 2.220 2.168 2.391 . 0 0 "[ . 1 . 2]" 1
195 1 7 MET HA 1 7 MET HG2 3.800 . 5.600 3.520 2.529 4.235 . 0 0 "[ . 1 . 2]" 1
196 1 7 MET HA 1 7 MET HG3 3.800 . 5.600 3.646 3.053 4.254 . 0 0 "[ . 1 . 2]" 1
197 1 7 MET QB 1 7 MET HG2 3.000 . 4.100 2.334 2.157 2.371 . 0 0 "[ . 1 . 2]" 1
198 1 7 MET QB 1 7 MET HG3 3.000 . 4.100 2.333 2.155 2.362 . 0 0 "[ . 1 . 2]" 1
199 1 7 MET QB 1 10 LEU H 4.000 . 6.000 4.481 4.089 4.851 . 0 0 "[ . 1 . 2]" 1
200 1 7 MET QB 1 10 LEU HB2 3.300 . 4.700 4.120 2.999 4.944 0.244 16 0 "[ . 1 . 2]" 1
201 1 7 MET HG2 1 8 LYS H 4.700 . 6.000 4.605 4.134 5.600 . 0 0 "[ . 1 . 2]" 1
202 1 7 MET HG3 1 8 LYS H 4.500 . 6.000 4.427 3.951 5.524 . 0 0 "[ . 1 . 2]" 1
203 1 8 LYS H 1 8 LYS HA 2.500 . 3.300 2.898 2.864 2.925 . 0 0 "[ . 1 . 2]" 1
204 1 8 LYS H 1 8 LYS HB2 2.500 . 3.300 2.696 2.447 3.645 0.345 19 0 "[ . 1 . 2]" 1
205 1 8 LYS H 1 8 LYS HD3 3.700 . 5.400 4.727 4.169 5.960 0.560 2 1 "[ + . 1 . 2]" 1
206 1 8 LYS H 1 9 LYS H 1.900 . 2.300 2.346 2.309 2.410 0.110 3 0 "[ . 1 . 2]" 1
207 1 8 LYS HA 1 8 LYS HB2 2.500 . 3.300 2.798 2.436 3.027 . 0 0 "[ . 1 . 2]" 1
208 1 8 LYS HA 1 8 LYS HD3 4.200 . 6.000 4.299 2.969 5.542 . 0 0 "[ . 1 . 2]" 1
209 1 8 LYS HA 1 8 LYS HG2 3.100 . 4.300 3.069 2.547 3.797 . 0 0 "[ . 1 . 2]" 1
210 1 8 LYS HA 1 9 LYS H 3.000 . 4.100 3.525 3.496 3.557 . 0 0 "[ . 1 . 2]" 1
211 1 8 LYS HB2 1 8 LYS HE2 3.500 . 5.100 3.941 1.960 4.776 . 0 0 "[ . 1 . 2]" 1
212 1 8 LYS HB2 1 8 LYS HG2 3.000 . 4.100 2.818 2.423 3.013 . 0 0 "[ . 1 . 2]" 1
213 1 8 LYS HB2 1 10 LEU H 2.700 . 6.000 5.260 4.757 5.967 . 0 0 "[ . 1 . 2]" 1
214 1 9 LYS H 1 9 LYS HA 2.500 . 3.300 2.829 2.783 2.927 . 0 0 "[ . 1 . 2]" 1
215 1 9 LYS H 1 9 LYS HB3 2.800 . 3.700 2.955 2.467 3.607 . 0 0 "[ . 1 . 2]" 1
216 1 9 LYS H 1 9 LYS QE 4.700 . 6.000 4.299 3.325 4.998 . 0 0 "[ . 1 . 2]" 1
217 1 9 LYS HA 1 9 LYS HB3 2.800 . 3.800 2.554 2.400 3.024 . 0 0 "[ . 1 . 2]" 1
218 1 9 LYS HA 1 9 LYS QD 3.700 . 5.400 4.189 3.770 4.518 . 0 0 "[ . 1 . 2]" 1
219 1 9 LYS HA 1 9 LYS HG3 3.000 . 4.100 3.302 2.538 3.803 . 0 0 "[ . 1 . 2]" 1
220 1 9 LYS HA 1 10 LEU H 2.600 . 3.500 3.455 2.820 3.540 0.040 15 0 "[ . 1 . 2]" 1
221 1 9 LYS HG3 1 10 LEU H 3.500 . 5.000 3.540 2.150 5.059 0.059 14 0 "[ . 1 . 2]" 1
222 1 10 LEU H 1 10 LEU HA 2.700 . 3.600 2.810 2.775 2.879 . 0 0 "[ . 1 . 2]" 1
223 1 10 LEU H 1 10 LEU HB2 2.500 . 3.300 2.579 2.330 3.570 0.270 14 0 "[ . 1 . 2]" 1
224 1 10 LEU H 1 10 LEU MD2 4.500 . 6.000 4.020 2.731 4.254 . 0 0 "[ . 1 . 2]" 1
225 1 10 LEU HA 1 10 LEU HB2 2.800 . 3.800 2.536 2.429 3.009 . 0 0 "[ . 1 . 2]" 1
226 1 10 LEU HA 1 10 LEU MD1 4.400 . 6.000 2.353 1.908 3.900 . 0 0 "[ . 1 . 2]" 1
227 1 10 LEU HA 1 10 LEU MD2 3.200 . 4.500 3.704 1.973 4.078 . 0 0 "[ . 1 . 2]" 1
228 1 10 LEU HA 1 10 LEU HG 3.200 . 4.500 3.157 2.450 3.680 . 0 0 "[ . 1 . 2]" 1
229 1 10 LEU HB2 1 10 LEU MD1 2.600 . 3.400 2.337 2.242 2.418 . 0 0 "[ . 1 . 2]" 1
230 1 10 LEU HB2 1 10 LEU MD2 2.800 . 3.800 2.474 2.296 3.190 . 0 0 "[ . 1 . 2]" 1
231 1 10 LEU HB2 1 10 LEU HG 2.100 . 2.700 2.960 2.429 3.024 0.324 20 0 "[ . 1 . 2]" 1
232 1 10 LEU MD1 1 10 LEU MD2 2.300 . 6.000 1.999 1.871 2.084 . 0 0 "[ . 1 . 2]" 1
233 1 10 LEU MD1 1 11 GLY H 4.300 . 6.000 3.017 2.050 4.528 . 0 0 "[ . 1 . 2]" 1
234 1 10 LEU MD2 1 10 LEU HG 3.000 . 4.100 2.099 2.081 2.127 . 0 0 "[ . 1 . 2]" 1
235 1 10 LEU HG 1 11 GLY H 3.400 . 4.800 3.352 2.789 4.649 . 0 0 "[ . 1 . 2]" 1
236 1 10 LEU HG 1 11 GLY HA3 5.500 . 6.000 4.887 4.461 6.458 0.458 18 0 "[ . 1 . 2]" 1
237 1 11 GLY H 1 11 GLY HA3 2.800 . 3.800 2.678 2.286 2.831 . 0 0 "[ . 1 . 2]" 1
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