NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634341 |
5z26   |
36147 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z26
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 241
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 2.156
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0024
_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 3 LEU 0.001 0.001 15 0 "[ . 1 . 2]"
1 4 ARG 0.006 0.006 20 0 "[ . 1 . 2]"
1 5 ARG 0.009 0.005 15 0 "[ . 1 . 2]"
1 6 LEU 0.007 0.006 20 0 "[ . 1 . 2]"
1 7 GLY 0.010 0.005 15 0 "[ . 1 . 2]"
1 8 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.013 0.010 19 0 "[ . 1 . 2]"
1 10 ILE 0.069 0.010 19 0 "[ . 1 . 2]"
1 11 ALA 0.002 0.001 15 0 "[ . 1 . 2]"
1 12 HIS 0.057 0.010 13 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.013 0.002 13 0 "[ . 1 . 2]"
1 17 TYR 0.020 0.007 20 0 "[ . 1 . 2]"
1 18 GLY 0.007 0.007 20 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 3 LEU H 1 3 LEU QB . . 3.270 2.674 2.030 3.256 . 0 0 "[ . 1 . 2]" 1
2 1 3 LEU H 1 3 LEU MD2 . . 4.770 3.456 2.272 4.219 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU H 1 4 ARG H . . 5.350 3.496 2.606 4.555 . 0 0 "[ . 1 . 2]" 1
4 1 3 LEU HA 1 3 LEU QB . . 2.570 2.408 2.294 2.529 . 0 0 "[ . 1 . 2]" 1
5 1 3 LEU HA 1 3 LEU MD2 . . 3.240 2.289 1.979 2.684 . 0 0 "[ . 1 . 2]" 1
6 1 3 LEU HA 1 4 ARG H . . 3.540 2.485 2.155 2.984 . 0 0 "[ . 1 . 2]" 1
7 1 3 LEU HA 1 5 ARG H . . 3.830 3.744 3.134 3.831 0.001 15 0 "[ . 1 . 2]" 1
8 1 3 LEU HA 1 6 LEU H . . 3.910 3.435 3.163 3.776 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU HA 1 6 LEU HB2 . . 3.670 2.751 2.271 3.361 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU HA 1 7 GLY H . . 4.870 4.305 2.926 4.854 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU MD2 1 7 GLY H . . 5.500 4.055 2.019 5.161 . 0 0 "[ . 1 . 2]" 1
12 1 4 ARG H 1 4 ARG QB . . 3.590 2.588 2.231 3.413 . 0 0 "[ . 1 . 2]" 1
13 1 4 ARG H 1 4 ARG QG . . 4.400 3.069 1.942 4.135 . 0 0 "[ . 1 . 2]" 1
14 1 4 ARG H 1 6 LEU HB2 . . 5.090 3.845 3.403 4.684 . 0 0 "[ . 1 . 2]" 1
15 1 4 ARG H 1 6 LEU HB3 . . 5.500 5.359 4.901 5.506 0.006 20 0 "[ . 1 . 2]" 1
16 1 4 ARG HA 1 4 ARG HD2 . . 5.500 3.841 2.003 5.499 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG HA 1 4 ARG QD . . 4.750 3.384 1.993 4.522 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG HA 1 4 ARG HD3 . . 5.500 4.174 2.009 5.477 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG HA 1 4 ARG QG . . 3.710 2.754 2.131 3.431 . 0 0 "[ . 1 . 2]" 1
20 1 4 ARG QB 1 4 ARG QG . . 2.360 2.047 2.000 2.086 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG QB 1 6 LEU H . . 5.340 4.695 4.401 5.248 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG QG 1 5 ARG H . . 5.020 3.611 2.028 4.622 . 0 0 "[ . 1 . 2]" 1
23 1 5 ARG H 1 5 ARG QB . . 3.260 2.537 2.296 2.781 . 0 0 "[ . 1 . 2]" 1
24 1 5 ARG H 1 5 ARG QD . . 5.070 4.451 2.949 5.071 0.001 20 0 "[ . 1 . 2]" 1
25 1 5 ARG H 1 5 ARG HG2 . . 4.820 4.244 3.108 4.806 . 0 0 "[ . 1 . 2]" 1
26 1 5 ARG H 1 5 ARG QG . . 3.940 3.465 3.006 3.940 . 0 0 "[ . 1 . 2]" 1
27 1 5 ARG H 1 5 ARG HG3 . . 4.820 3.817 3.293 4.350 . 0 0 "[ . 1 . 2]" 1
28 1 5 ARG H 1 6 LEU H . . 4.580 2.241 1.897 2.678 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG H 1 6 LEU HA . . 4.760 4.495 4.290 4.760 0.000 17 0 "[ . 1 . 2]" 1
30 1 5 ARG H 1 6 LEU HB2 . . 5.180 3.623 3.293 3.837 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 6 LEU MD2 . . 4.930 3.700 3.153 4.615 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG HA 1 5 ARG QG . . 2.820 2.335 2.077 2.647 . 0 0 "[ . 1 . 2]" 1
33 1 5 ARG HA 1 7 GLY H . . 4.100 3.969 3.731 4.105 0.005 15 0 "[ . 1 . 2]" 1
34 1 5 ARG QB 1 6 LEU H . . 3.820 3.507 2.619 3.818 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG QB 1 6 LEU HA . . 4.730 4.134 3.841 4.253 . 0 0 "[ . 1 . 2]" 1
36 1 5 ARG HB2 1 6 LEU H . . 4.400 3.874 2.718 4.210 . 0 0 "[ . 1 . 2]" 1
37 1 5 ARG HB2 1 6 LEU HA . . 5.490 4.938 4.493 5.407 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG HB3 1 6 LEU H . . 4.400 4.062 3.076 4.400 . 0 0 "[ . 1 . 2]" 1
39 1 5 ARG HB3 1 6 LEU HA . . 5.490 4.477 3.977 4.745 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU H 1 6 LEU HB2 . . 3.320 2.200 2.047 2.437 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU H 1 6 LEU HB3 . . 3.390 3.249 3.112 3.308 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU H 1 6 LEU MD1 . . 5.500 4.318 4.255 4.378 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU H 1 6 LEU MD2 . . 4.360 3.200 2.861 3.632 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU H 1 7 GLY H . . 3.840 2.242 1.960 2.800 . 0 0 "[ . 1 . 2]" 1
45 1 6 LEU H 1 7 GLY HA2 . . 5.400 4.872 4.645 5.367 . 0 0 "[ . 1 . 2]" 1
46 1 6 LEU H 1 7 GLY HA3 . . 5.190 4.508 4.207 5.068 . 0 0 "[ . 1 . 2]" 1
47 1 6 LEU H 1 9 LYS HB3 . . 5.500 5.224 5.024 5.500 . 0 0 "[ . 1 . 2]" 1
48 1 6 LEU HA 1 6 LEU HB3 . . 2.930 2.830 2.796 2.893 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU HA 1 6 LEU MD1 . . 3.570 2.432 2.369 2.502 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU HA 1 6 LEU MD2 . . 3.700 2.054 2.005 2.126 . 0 0 "[ . 1 . 2]" 1
51 1 6 LEU HA 1 8 ARG H . . 4.160 4.009 3.855 4.143 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU HA 1 9 LYS H . . 4.240 3.111 3.027 3.196 . 0 0 "[ . 1 . 2]" 1
53 1 6 LEU HA 1 9 LYS HB3 . . 3.260 2.452 2.253 2.783 . 0 0 "[ . 1 . 2]" 1
54 1 6 LEU HA 1 10 ILE H . . 4.730 4.257 4.103 4.530 . 0 0 "[ . 1 . 2]" 1
55 1 6 LEU HB2 1 6 LEU MD2 . . 2.920 2.369 2.319 2.409 . 0 0 "[ . 1 . 2]" 1
56 1 6 LEU HB2 1 7 GLY H . . 3.770 3.279 3.170 3.457 . 0 0 "[ . 1 . 2]" 1
57 1 6 LEU HB2 1 7 GLY HA3 . . 5.500 5.392 5.294 5.500 0.000 19 0 "[ . 1 . 2]" 1
58 1 6 LEU HB2 1 10 ILE MD . . 5.030 4.178 3.912 4.616 . 0 0 "[ . 1 . 2]" 1
59 1 6 LEU HB3 1 7 GLY H . . 3.790 3.153 2.809 3.353 . 0 0 "[ . 1 . 2]" 1
60 1 6 LEU HB3 1 7 GLY HA2 . . 4.510 3.915 3.805 3.994 . 0 0 "[ . 1 . 2]" 1
61 1 6 LEU HB3 1 7 GLY HA3 . . 4.920 4.754 4.502 4.919 . 0 0 "[ . 1 . 2]" 1
62 1 6 LEU MD1 1 9 LYS HB3 . . 3.530 2.569 2.322 2.754 . 0 0 "[ . 1 . 2]" 1
63 1 6 LEU MD1 1 10 ILE MD . . 3.620 1.973 1.823 2.238 . 0 0 "[ . 1 . 2]" 1
64 1 6 LEU MD1 1 10 ILE HG12 . . 3.780 2.938 2.834 3.171 . 0 0 "[ . 1 . 2]" 1
65 1 6 LEU MD2 1 7 GLY H . . 5.500 4.552 4.495 4.644 . 0 0 "[ . 1 . 2]" 1
66 1 6 LEU MD2 1 9 LYS H . . 5.150 4.625 4.574 4.685 . 0 0 "[ . 1 . 2]" 1
67 1 6 LEU MD2 1 9 LYS HB2 . . 4.480 3.947 3.859 4.039 . 0 0 "[ . 1 . 2]" 1
68 1 6 LEU MD2 1 9 LYS HB3 . . 3.440 3.313 3.266 3.327 . 0 0 "[ . 1 . 2]" 1
69 1 7 GLY H 1 8 ARG H . . 4.460 2.796 2.710 2.835 . 0 0 "[ . 1 . 2]" 1
70 1 7 GLY H 1 8 ARG QB . . 5.340 4.989 4.811 5.147 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLY H 1 9 LYS H . . 5.160 4.055 3.987 4.140 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLY H 1 9 LYS HB3 . . 5.500 5.142 5.027 5.343 . 0 0 "[ . 1 . 2]" 1
73 1 7 GLY H 1 10 ILE H . . 5.010 4.809 4.760 4.917 . 0 0 "[ . 1 . 2]" 1
74 1 7 GLY H 1 11 ALA H . . 5.500 5.489 5.393 5.501 0.001 15 0 "[ . 1 . 2]" 1
75 1 7 GLY HA2 1 10 ILE H . . 4.720 3.527 3.391 3.599 . 0 0 "[ . 1 . 2]" 1
76 1 7 GLY HA2 1 10 ILE HB . . 3.440 3.225 3.017 3.309 . 0 0 "[ . 1 . 2]" 1
77 1 7 GLY HA2 1 10 ILE MD . . 3.940 3.699 3.563 3.759 . 0 0 "[ . 1 . 2]" 1
78 1 7 GLY HA2 1 10 ILE HG13 . . 5.020 4.238 4.084 4.339 . 0 0 "[ . 1 . 2]" 1
79 1 7 GLY HA2 1 10 ILE MG . . 5.200 4.612 4.431 4.676 . 0 0 "[ . 1 . 2]" 1
80 1 7 GLY HA2 1 11 ALA H . . 5.110 3.022 2.814 3.121 . 0 0 "[ . 1 . 2]" 1
81 1 7 GLY HA3 1 8 ARG QB . . 5.340 4.722 4.542 5.065 . 0 0 "[ . 1 . 2]" 1
82 1 7 GLY HA3 1 8 ARG QG . . 5.340 4.499 3.768 4.933 . 0 0 "[ . 1 . 2]" 1
83 1 7 GLY HA3 1 9 LYS H . . 4.710 4.529 4.495 4.598 . 0 0 "[ . 1 . 2]" 1
84 1 7 GLY HA3 1 10 ILE HB . . 5.040 4.926 4.728 5.001 . 0 0 "[ . 1 . 2]" 1
85 1 7 GLY HA3 1 10 ILE MD . . 5.500 5.116 4.969 5.166 . 0 0 "[ . 1 . 2]" 1
86 1 8 ARG H 1 8 ARG HA . . 2.930 2.873 2.866 2.880 . 0 0 "[ . 1 . 2]" 1
87 1 8 ARG H 1 8 ARG QB . . 3.080 2.544 2.451 2.677 . 0 0 "[ . 1 . 2]" 1
88 1 8 ARG H 1 8 ARG HD2 . . 5.500 4.234 3.451 4.719 . 0 0 "[ . 1 . 2]" 1
89 1 8 ARG H 1 8 ARG QD . . 4.770 3.769 3.320 4.129 . 0 0 "[ . 1 . 2]" 1
90 1 8 ARG H 1 8 ARG HD3 . . 5.500 4.319 3.529 4.620 . 0 0 "[ . 1 . 2]" 1
91 1 8 ARG H 1 8 ARG QG . . 3.730 2.151 1.963 2.314 . 0 0 "[ . 1 . 2]" 1
92 1 8 ARG H 1 9 LYS HB3 . . 4.780 4.529 4.495 4.616 . 0 0 "[ . 1 . 2]" 1
93 1 8 ARG H 1 10 ILE H . . 4.300 3.913 3.881 3.934 . 0 0 "[ . 1 . 2]" 1
94 1 8 ARG QB 1 8 ARG QD . . 2.380 2.167 2.035 2.349 . 0 0 "[ . 1 . 2]" 1
95 1 8 ARG QB 1 8 ARG QG . . 2.360 2.062 1.997 2.087 . 0 0 "[ . 1 . 2]" 1
96 1 8 ARG QB 1 9 LYS H . . 4.330 3.411 2.871 3.596 . 0 0 "[ . 1 . 2]" 1
97 1 8 ARG HB2 1 9 LYS H . . 4.950 3.739 2.945 4.101 . 0 0 "[ . 1 . 2]" 1
98 1 8 ARG HB3 1 9 LYS H . . 4.950 4.044 3.971 4.151 . 0 0 "[ . 1 . 2]" 1
99 1 8 ARG HD2 1 9 LYS H . . 5.500 4.772 3.590 5.465 . 0 0 "[ . 1 . 2]" 1
100 1 8 ARG HD3 1 9 LYS H . . 5.500 4.758 3.644 5.498 . 0 0 "[ . 1 . 2]" 1
101 1 8 ARG QG 1 9 LYS H . . 4.120 2.734 2.123 4.108 . 0 0 "[ . 1 . 2]" 1
102 1 9 LYS H 1 9 LYS HB2 . . 3.750 2.799 2.766 2.823 . 0 0 "[ . 1 . 2]" 1
103 1 9 LYS H 1 9 LYS HB3 . . 3.860 2.361 2.354 2.425 . 0 0 "[ . 1 . 2]" 1
104 1 9 LYS H 1 10 ILE H . . 3.460 2.367 2.301 2.389 . 0 0 "[ . 1 . 2]" 1
105 1 9 LYS H 1 10 ILE MD . . 5.500 4.978 4.917 4.998 . 0 0 "[ . 1 . 2]" 1
106 1 9 LYS H 1 10 ILE HG12 . . 5.450 5.434 5.291 5.451 0.001 15 0 "[ . 1 . 2]" 1
107 1 9 LYS HA 1 9 LYS HB2 . . 2.670 2.395 2.392 2.429 . 0 0 "[ . 1 . 2]" 1
108 1 9 LYS HA 1 9 LYS QD . . 4.500 2.959 2.045 4.201 . 0 0 "[ . 1 . 2]" 1
109 1 9 LYS HA 1 9 LYS HG2 . . 4.120 3.664 3.409 3.832 . 0 0 "[ . 1 . 2]" 1
110 1 9 LYS HA 1 9 LYS QG . . 3.450 2.817 2.497 3.103 . 0 0 "[ . 1 . 2]" 1
111 1 9 LYS HA 1 9 LYS HG3 . . 4.120 2.938 2.555 3.289 . 0 0 "[ . 1 . 2]" 1
112 1 9 LYS HA 1 10 ILE H . . 3.470 3.456 3.440 3.467 . 0 0 "[ . 1 . 2]" 1
113 1 9 LYS HB2 1 9 LYS HD2 . . 3.940 2.906 2.184 3.740 . 0 0 "[ . 1 . 2]" 1
114 1 9 LYS HB2 1 9 LYS QD . . 3.390 2.447 2.136 2.915 . 0 0 "[ . 1 . 2]" 1
115 1 9 LYS HB2 1 9 LYS HD3 . . 3.940 2.888 2.376 3.656 . 0 0 "[ . 1 . 2]" 1
116 1 9 LYS HB2 1 9 LYS HE2 . . 5.500 3.812 2.028 4.840 . 0 0 "[ . 1 . 2]" 1
117 1 9 LYS HB2 1 9 LYS HE3 . . 5.500 3.958 2.142 4.874 . 0 0 "[ . 1 . 2]" 1
118 1 9 LYS HB3 1 10 ILE H . . 3.400 3.023 2.982 3.083 . 0 0 "[ . 1 . 2]" 1
119 1 9 LYS HB3 1 10 ILE HA . . 4.790 4.671 4.598 4.709 . 0 0 "[ . 1 . 2]" 1
120 1 9 LYS HB3 1 10 ILE MD . . 5.500 4.292 4.232 4.343 . 0 0 "[ . 1 . 2]" 1
121 1 9 LYS HB3 1 10 ILE HG12 . . 4.670 4.238 4.024 4.304 . 0 0 "[ . 1 . 2]" 1
122 1 9 LYS QG 1 10 ILE HA . . 5.340 3.710 3.642 3.778 . 0 0 "[ . 1 . 2]" 1
123 1 9 LYS QG 1 10 ILE HG12 . . 3.540 3.424 3.366 3.550 0.010 19 0 "[ . 1 . 2]" 1
124 1 10 ILE H 1 10 ILE HB . . 3.020 2.632 2.603 2.666 . 0 0 "[ . 1 . 2]" 1
125 1 10 ILE H 1 10 ILE MD . . 4.250 3.767 3.717 3.804 . 0 0 "[ . 1 . 2]" 1
126 1 10 ILE H 1 10 ILE HG12 . . 3.840 3.672 3.590 3.739 . 0 0 "[ . 1 . 2]" 1
127 1 10 ILE H 1 10 ILE HG13 . . 3.000 2.436 2.380 2.505 . 0 0 "[ . 1 . 2]" 1
128 1 10 ILE H 1 12 HIS H . . 5.500 5.501 5.490 5.510 0.010 13 0 "[ . 1 . 2]" 1
129 1 10 ILE HA 1 10 ILE MD . . 4.510 3.870 3.867 3.872 . 0 0 "[ . 1 . 2]" 1
130 1 10 ILE HA 1 10 ILE HG12 . . 3.200 2.622 2.618 2.633 . 0 0 "[ . 1 . 2]" 1
131 1 10 ILE HA 1 10 ILE HG13 . . 3.150 3.081 3.052 3.141 . 0 0 "[ . 1 . 2]" 1
132 1 10 ILE HA 1 10 ILE MG . . 3.050 2.301 2.265 2.344 . 0 0 "[ . 1 . 2]" 1
133 1 10 ILE HA 1 11 ALA MB . . 5.500 4.170 4.105 4.231 . 0 0 "[ . 1 . 2]" 1
134 1 10 ILE HB 1 10 ILE MD . . 3.430 2.444 2.433 2.455 . 0 0 "[ . 1 . 2]" 1
135 1 10 ILE HB 1 10 ILE HG13 . . 2.950 2.490 2.477 2.498 . 0 0 "[ . 1 . 2]" 1
136 1 10 ILE HB 1 10 ILE MG . . 2.580 2.085 2.083 2.091 . 0 0 "[ . 1 . 2]" 1
137 1 10 ILE HB 1 11 ALA H . . 2.860 1.988 1.949 2.082 . 0 0 "[ . 1 . 2]" 1
138 1 10 ILE HB 1 11 ALA MB . . 3.720 3.535 3.512 3.550 . 0 0 "[ . 1 . 2]" 1
139 1 10 ILE HB 1 14 VAL H . . 5.460 5.259 5.163 5.329 . 0 0 "[ . 1 . 2]" 1
140 1 10 ILE HB 1 14 VAL MG1 . . 3.400 2.207 2.122 2.274 . 0 0 "[ . 1 . 2]" 1
141 1 10 ILE MD 1 11 ALA H . . 5.080 4.047 4.012 4.121 . 0 0 "[ . 1 . 2]" 1
142 1 10 ILE MD 1 14 VAL MG2 . . 4.410 3.838 3.716 3.925 . 0 0 "[ . 1 . 2]" 1
143 1 10 ILE HG12 1 10 ILE MG . . 2.540 2.272 2.248 2.294 . 0 0 "[ . 1 . 2]" 1
144 1 10 ILE HG12 1 11 ALA H . . 4.820 4.680 4.638 4.723 . 0 0 "[ . 1 . 2]" 1
145 1 10 ILE HG13 1 11 ALA H . . 4.110 3.926 3.851 3.952 . 0 0 "[ . 1 . 2]" 1
146 1 10 ILE MG 1 11 ALA H . . 3.850 3.099 3.034 3.203 . 0 0 "[ . 1 . 2]" 1
147 1 10 ILE MG 1 11 ALA HA . . 4.890 4.348 4.282 4.421 . 0 0 "[ . 1 . 2]" 1
148 1 10 ILE MG 1 11 ALA MB . . 3.570 2.672 2.636 2.714 . 0 0 "[ . 1 . 2]" 1
149 1 10 ILE MG 1 14 VAL HB . . 3.990 3.581 3.466 3.695 . 0 0 "[ . 1 . 2]" 1
150 1 10 ILE MG 1 14 VAL MG2 . . 2.920 2.440 2.370 2.520 . 0 0 "[ . 1 . 2]" 1
151 1 11 ALA H 1 11 ALA MB . . 3.110 2.818 2.777 2.871 . 0 0 "[ . 1 . 2]" 1
152 1 11 ALA H 1 12 HIS H . . 4.110 3.886 3.812 3.958 . 0 0 "[ . 1 . 2]" 1
153 1 11 ALA H 1 14 VAL MG1 . . 4.560 2.238 2.145 2.392 . 0 0 "[ . 1 . 2]" 1
154 1 11 ALA HA 1 14 VAL HB . . 4.340 4.274 4.178 4.338 . 0 0 "[ . 1 . 2]" 1
155 1 11 ALA HA 1 14 VAL MG1 . . 4.470 4.155 4.051 4.246 . 0 0 "[ . 1 . 2]" 1
156 1 11 ALA MB 1 12 HIS H . . 3.730 3.270 3.226 3.304 . 0 0 "[ . 1 . 2]" 1
157 1 11 ALA MB 1 12 HIS HA . . 5.040 4.558 4.548 4.564 . 0 0 "[ . 1 . 2]" 1
158 1 11 ALA MB 1 12 HIS QB . . 5.340 4.615 4.454 4.850 . 0 0 "[ . 1 . 2]" 1
159 1 11 ALA MB 1 14 VAL H . . 4.330 3.787 3.688 3.875 . 0 0 "[ . 1 . 2]" 1
160 1 11 ALA MB 1 14 VAL HA . . 4.350 3.889 3.846 3.945 . 0 0 "[ . 1 . 2]" 1
161 1 11 ALA MB 1 14 VAL HB . . 4.330 2.020 1.948 2.098 . 0 0 "[ . 1 . 2]" 1
162 1 11 ALA MB 1 14 VAL MG1 . . 3.410 2.687 2.573 2.802 . 0 0 "[ . 1 . 2]" 1
163 1 11 ALA MB 1 14 VAL MG2 . . 3.930 2.615 2.449 2.731 . 0 0 "[ . 1 . 2]" 1
164 1 12 HIS H 1 12 HIS HB2 . . 3.710 2.805 2.216 3.593 . 0 0 "[ . 1 . 2]" 1
165 1 12 HIS H 1 12 HIS QB . . 3.200 2.365 2.151 2.524 . 0 0 "[ . 1 . 2]" 1
166 1 12 HIS H 1 12 HIS HB3 . . 3.710 2.923 2.515 3.593 . 0 0 "[ . 1 . 2]" 1
167 1 12 HIS HA 1 13 GLY H . . 2.740 2.158 2.145 2.178 . 0 0 "[ . 1 . 2]" 1
168 1 12 HIS HB2 1 13 GLY H . . 5.500 4.173 3.560 4.574 . 0 0 "[ . 1 . 2]" 1
169 1 12 HIS HB3 1 13 GLY H . . 5.500 4.157 3.714 4.456 . 0 0 "[ . 1 . 2]" 1
170 1 13 GLY H 1 14 VAL H . . 3.960 2.250 2.132 2.407 . 0 0 "[ . 1 . 2]" 1
171 1 13 GLY H 1 14 VAL HA . . 5.500 4.949 4.851 5.070 . 0 0 "[ . 1 . 2]" 1
172 1 13 GLY H 1 14 VAL MG1 . . 5.000 3.821 3.717 3.967 . 0 0 "[ . 1 . 2]" 1
173 1 13 GLY HA2 1 14 VAL H . . 3.530 3.004 2.957 3.062 . 0 0 "[ . 1 . 2]" 1
174 1 13 GLY HA2 1 15 LYS H . . 3.450 3.192 3.173 3.219 . 0 0 "[ . 1 . 2]" 1
175 1 13 GLY HA2 1 15 LYS HB3 . . 4.400 4.286 4.201 4.383 . 0 0 "[ . 1 . 2]" 1
176 1 14 VAL H 1 14 VAL HB . . 3.260 2.688 2.683 2.704 . 0 0 "[ . 1 . 2]" 1
177 1 14 VAL H 1 14 VAL MG1 . . 3.930 2.233 2.227 2.236 . 0 0 "[ . 1 . 2]" 1
178 1 14 VAL H 1 15 LYS H . . 3.340 2.842 2.823 2.857 . 0 0 "[ . 1 . 2]" 1
179 1 14 VAL H 1 16 LYS H . . 5.500 5.025 5.016 5.033 . 0 0 "[ . 1 . 2]" 1
180 1 14 VAL HA 1 14 VAL MG1 . . 3.530 3.182 3.181 3.182 . 0 0 "[ . 1 . 2]" 1
181 1 14 VAL HA 1 14 VAL MG2 . . 3.080 2.257 2.256 2.259 . 0 0 "[ . 1 . 2]" 1
182 1 14 VAL HA 1 16 LYS H . . 3.750 3.211 3.206 3.216 . 0 0 "[ . 1 . 2]" 1
183 1 14 VAL MG1 1 14 VAL MG2 . . 2.400 1.930 1.928 1.931 . 0 0 "[ . 1 . 2]" 1
184 1 14 VAL MG1 1 15 LYS H . . 3.990 3.419 3.416 3.429 . 0 0 "[ . 1 . 2]" 1
185 1 14 VAL MG1 1 15 LYS HA . . 4.000 3.607 3.603 3.615 . 0 0 "[ . 1 . 2]" 1
186 1 14 VAL MG2 1 15 LYS H . . 4.700 4.158 4.154 4.160 . 0 0 "[ . 1 . 2]" 1
187 1 14 VAL MG2 1 16 LYS H . . 3.910 3.653 3.635 3.659 . 0 0 "[ . 1 . 2]" 1
188 1 14 VAL MG2 1 16 LYS HA . . 5.500 5.187 5.184 5.192 . 0 0 "[ . 1 . 2]" 1
189 1 14 VAL MG2 1 16 LYS HB2 . . 4.200 3.977 3.833 4.008 . 0 0 "[ . 1 . 2]" 1
190 1 14 VAL MG2 1 16 LYS HG3 . . 5.320 4.984 4.972 4.994 . 0 0 "[ . 1 . 2]" 1
191 1 14 VAL MG2 1 17 TYR H . . 5.500 5.090 5.083 5.098 . 0 0 "[ . 1 . 2]" 1
192 1 14 VAL MG2 1 18 GLY H . . 3.370 3.165 3.036 3.222 . 0 0 "[ . 1 . 2]" 1
193 1 15 LYS H 1 15 LYS HB3 . . 3.030 2.543 2.476 2.621 . 0 0 "[ . 1 . 2]" 1
194 1 15 LYS H 1 15 LYS HD2 . . 5.190 4.517 4.083 4.899 . 0 0 "[ . 1 . 2]" 1
195 1 15 LYS H 1 15 LYS HD3 . . 5.190 4.173 3.456 4.741 . 0 0 "[ . 1 . 2]" 1
196 1 15 LYS H 1 15 LYS HG2 . . 3.930 2.152 2.030 2.272 . 0 0 "[ . 1 . 2]" 1
197 1 15 LYS H 1 15 LYS HG3 . . 3.930 3.291 2.759 3.647 . 0 0 "[ . 1 . 2]" 1
198 1 15 LYS H 1 16 LYS HG2 . . 5.500 4.844 4.466 5.342 . 0 0 "[ . 1 . 2]" 1
199 1 15 LYS H 1 16 LYS HG3 . . 5.500 4.410 4.104 4.778 . 0 0 "[ . 1 . 2]" 1
200 1 15 LYS HA 1 15 LYS HB3 . . 2.920 2.420 2.385 2.453 . 0 0 "[ . 1 . 2]" 1
201 1 15 LYS HA 1 15 LYS HG2 . . 3.940 3.737 3.636 3.856 . 0 0 "[ . 1 . 2]" 1
202 1 15 LYS HA 1 15 LYS HG3 . . 3.940 3.771 3.647 3.901 . 0 0 "[ . 1 . 2]" 1
203 1 15 LYS HB2 1 16 LYS H . . 4.650 3.873 3.812 3.926 . 0 0 "[ . 1 . 2]" 1
204 1 15 LYS HB2 1 16 LYS HA . . 4.600 4.515 4.431 4.589 . 0 0 "[ . 1 . 2]" 1
205 1 15 LYS HB3 1 16 LYS H . . 4.390 4.079 4.035 4.127 . 0 0 "[ . 1 . 2]" 1
206 1 15 LYS HD2 1 16 LYS HG2 . . 5.500 4.456 3.403 5.230 . 0 0 "[ . 1 . 2]" 1
207 1 15 LYS HD3 1 16 LYS HG2 . . 5.500 4.663 3.806 5.394 . 0 0 "[ . 1 . 2]" 1
208 1 15 LYS QG 1 16 LYS H . . 3.740 2.300 2.114 2.374 . 0 0 "[ . 1 . 2]" 1
209 1 15 LYS QG 1 16 LYS HA . . 3.930 3.489 3.342 3.662 . 0 0 "[ . 1 . 2]" 1
210 1 15 LYS HG2 1 16 LYS HG2 . . 4.400 3.579 2.971 4.370 . 0 0 "[ . 1 . 2]" 1
211 1 15 LYS HG3 1 16 LYS HG2 . . 4.400 2.358 2.038 2.787 . 0 0 "[ . 1 . 2]" 1
212 1 16 LYS H 1 16 LYS HB2 . . 3.060 2.653 2.596 2.674 . 0 0 "[ . 1 . 2]" 1
213 1 16 LYS H 1 16 LYS HG2 . . 4.950 2.669 2.313 3.103 . 0 0 "[ . 1 . 2]" 1
214 1 16 LYS H 1 16 LYS HG3 . . 4.800 2.401 2.083 2.738 . 0 0 "[ . 1 . 2]" 1
215 1 16 LYS H 1 18 GLY H . . 5.500 4.215 4.124 4.700 . 0 0 "[ . 1 . 2]" 1
216 1 16 LYS HA 1 16 LYS HB3 . . 2.880 2.383 2.374 2.413 . 0 0 "[ . 1 . 2]" 1
217 1 16 LYS HA 1 16 LYS QD . . 4.310 3.838 3.307 4.219 . 0 0 "[ . 1 . 2]" 1
218 1 16 LYS HA 1 16 LYS HG2 . . 4.080 2.593 2.525 2.642 . 0 0 "[ . 1 . 2]" 1
219 1 16 LYS HA 1 16 LYS HG3 . . 4.230 3.606 3.337 3.775 . 0 0 "[ . 1 . 2]" 1
220 1 16 LYS HA 1 17 TYR H . . 3.350 2.718 2.715 2.722 . 0 0 "[ . 1 . 2]" 1
221 1 16 LYS HA 1 17 TYR HD1 . . 5.330 4.325 3.333 5.332 0.002 20 0 "[ . 1 . 2]" 1
222 1 16 LYS HB3 1 17 TYR H . . 3.510 2.015 1.961 2.036 . 0 0 "[ . 1 . 2]" 1
223 1 16 LYS HB3 1 17 TYR HD1 . . 4.430 3.182 2.668 3.737 . 0 0 "[ . 1 . 2]" 1
224 1 16 LYS HB3 1 17 TYR HE1 . . 5.500 4.239 3.949 4.794 . 0 0 "[ . 1 . 2]" 1
225 1 16 LYS QD 1 17 TYR HE1 . . 4.790 4.484 3.704 4.792 0.002 13 0 "[ . 1 . 2]" 1
226 1 16 LYS QE 1 17 TYR H . . 4.070 3.796 3.592 3.972 . 0 0 "[ . 1 . 2]" 1
227 1 16 LYS QE 1 17 TYR HD1 . . 4.090 3.892 3.489 4.091 0.001 18 0 "[ . 1 . 2]" 1
228 1 16 LYS QE 1 17 TYR HE1 . . 5.190 3.866 3.005 4.806 . 0 0 "[ . 1 . 2]" 1
229 1 16 LYS HG2 1 17 TYR H . . 5.500 4.358 4.246 4.448 . 0 0 "[ . 1 . 2]" 1
230 1 16 LYS HG3 1 17 TYR H . . 5.500 4.665 4.636 4.679 . 0 0 "[ . 1 . 2]" 1
231 1 17 TYR H 1 17 TYR HB2 . . 3.910 3.583 2.696 3.693 . 0 0 "[ . 1 . 2]" 1
232 1 17 TYR H 1 17 TYR QB . . 3.330 2.573 2.328 2.988 . 0 0 "[ . 1 . 2]" 1
233 1 17 TYR H 1 17 TYR HB3 . . 3.910 2.682 2.360 3.578 . 0 0 "[ . 1 . 2]" 1
234 1 17 TYR H 1 17 TYR HD1 . . 4.020 2.257 1.949 2.904 . 0 0 "[ . 1 . 2]" 1
235 1 17 TYR H 1 17 TYR HE1 . . 5.500 4.171 3.962 4.466 . 0 0 "[ . 1 . 2]" 1
236 1 17 TYR H 1 18 GLY H . . 4.700 2.753 2.695 3.134 . 0 0 "[ . 1 . 2]" 1
237 1 17 TYR QB 1 18 GLY H . . 4.480 3.763 2.913 4.026 . 0 0 "[ . 1 . 2]" 1
238 1 17 TYR HB2 1 18 GLY H . . 5.360 4.184 2.984 4.523 . 0 0 "[ . 1 . 2]" 1
239 1 17 TYR HB3 1 18 GLY H . . 5.360 4.296 3.955 4.659 . 0 0 "[ . 1 . 2]" 1
240 1 17 TYR HD1 1 18 GLY H . . 5.500 4.309 3.343 5.368 . 0 0 "[ . 1 . 2]" 1
241 1 17 TYR HD2 1 18 GLY H . . 5.500 4.356 2.986 5.507 0.007 20 0 "[ . 1 . 2]" 1
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