NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
558360 |
2m0s   |
18822 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m0s
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 224
_Distance_constraint_stats_list.Viol_count 753
_Distance_constraint_stats_list.Viol_total 559.968
_Distance_constraint_stats_list.Viol_max 0.347
_Distance_constraint_stats_list.Viol_rms 0.0474
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0250
_Distance_constraint_stats_list.Viol_average_violations_only 0.0744
_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 ASP 0.256 0.016 6 0 "[ . 1]"
1 2 ILE 0.066 0.064 9 0 "[ . 1]"
1 3 GLY 1.199 0.126 9 0 "[ . 1]"
1 4 MET 3.005 0.174 9 0 "[ . 1]"
1 5 GLY 3.806 0.189 1 0 "[ . 1]"
1 6 VAL 8.293 0.197 7 0 "[ . 1]"
1 7 THR 6.603 0.197 7 0 "[ . 1]"
1 8 TYR 9.900 0.176 8 0 "[ . 1]"
1 9 LEU 6.186 0.156 9 0 "[ . 1]"
1 10 ALA 5.856 0.164 9 0 "[ . 1]"
1 11 LEU 6.189 0.176 8 0 "[ . 1]"
1 12 LEU 6.388 0.168 9 0 "[ . 1]"
1 13 ALA 4.632 0.197 10 0 "[ . 1]"
1 14 ALA 2.164 0.135 7 0 "[ . 1]"
1 15 PHE 5.062 0.177 3 0 "[ . 1]"
1 16 LYS 2.833 0.139 3 0 "[ . 1]"
1 17 VAL 3.116 0.347 7 0 "[ . 1]"
1 18 ARG 2.422 0.321 7 0 "[ . 1]"
1 19 PRO 2.187 0.321 7 0 "[ . 1]"
1 20 THR 2.340 0.122 3 0 "[ . 1]"
1 21 PHE 2.249 0.124 7 0 "[ . 1]"
1 22 ALA 2.194 0.107 7 0 "[ . 1]"
1 23 ALA 3.661 0.169 1 0 "[ . 1]"
1 24 GLY 1.836 0.110 2 0 "[ . 1]"
1 25 LEU 0.327 0.042 1 0 "[ . 1]"
1 26 LEU 0.645 0.152 1 0 "[ . 1]"
1 27 LEU 0.499 0.289 10 0 "[ . 1]"
1 28 ARG 0.000 0.000 . 0 "[ . 1]"
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 ASP H1 1 1 ASP HA . . 3.580 2.935 2.929 2.948 . 0 0 "[ . 1]" 1
2 1 1 ASP H1 1 1 ASP HB2 . . 3.920 2.400 2.383 2.488 . 0 0 "[ . 1]" 1
3 1 1 ASP H1 1 1 ASP HB3 . . 3.860 3.070 2.995 3.348 . 0 0 "[ . 1]" 1
4 1 1 ASP H1 1 4 MET HB3 . . 3.950 3.963 3.957 3.966 0.016 6 0 "[ . 1]" 1
5 1 1 ASP HA 1 2 ILE H . . 2.930 2.528 2.439 2.642 . 0 0 "[ . 1]" 1
6 1 1 ASP HB2 1 2 ILE H . . 4.290 3.861 3.719 3.961 . 0 0 "[ . 1]" 1
7 1 1 ASP HB2 1 4 MET HB3 . . 4.630 4.636 4.633 4.639 0.009 8 0 "[ . 1]" 1
8 1 1 ASP HB3 1 2 ILE H . . 3.830 2.718 2.526 2.786 . 0 0 "[ . 1]" 1
9 1 1 ASP HB3 1 4 MET HB3 . . 4.850 4.856 4.852 4.858 0.008 8 0 "[ . 1]" 1
10 1 2 ILE H 1 2 ILE HB . . 3.140 2.611 2.531 2.694 . 0 0 "[ . 1]" 1
11 1 2 ILE H 1 2 ILE MD . . 5.220 3.189 2.151 4.348 . 0 0 "[ . 1]" 1
12 1 2 ILE H 1 2 ILE HG12 . . 4.570 3.693 1.953 4.528 . 0 0 "[ . 1]" 1
13 1 2 ILE H 1 2 ILE HG13 . . 4.600 2.981 1.940 4.433 . 0 0 "[ . 1]" 1
14 1 2 ILE HA 1 3 GLY H . . 3.980 3.393 2.162 3.552 . 0 0 "[ . 1]" 1
15 1 2 ILE HB 1 3 GLY H . . 3.980 3.193 2.515 4.044 0.064 9 0 "[ . 1]" 1
16 1 2 ILE MD 1 3 GLY H . . 6.120 4.329 3.779 5.101 . 0 0 "[ . 1]" 1
17 1 3 GLY H 1 4 MET H . . 3.700 3.013 2.837 3.105 . 0 0 "[ . 1]" 1
18 1 3 GLY HA3 1 4 MET H . . 3.580 3.555 3.516 3.566 . 0 0 "[ . 1]" 1
19 1 3 GLY HA3 1 5 GLY H . . 4.100 4.110 4.105 4.122 0.022 1 0 "[ . 1]" 1
20 1 3 GLY HA3 1 6 VAL H . . 3.920 4.023 3.964 4.046 0.126 9 0 "[ . 1]" 1
21 1 4 MET H 1 4 MET HB3 . . 3.060 3.145 3.124 3.157 0.097 9 0 "[ . 1]" 1
22 1 4 MET H 1 4 MET HG2 . . 5.130 4.216 3.814 4.552 . 0 0 "[ . 1]" 1
23 1 4 MET H 1 4 MET HG3 . . 5.500 4.134 3.882 4.509 . 0 0 "[ . 1]" 1
24 1 4 MET H 1 5 GLY H . . 3.640 2.437 2.385 2.689 . 0 0 "[ . 1]" 1
25 1 4 MET H 1 6 VAL H . . 4.100 4.179 4.165 4.274 0.174 9 0 "[ . 1]" 1
26 1 4 MET HA 1 5 GLY H . . 4.170 3.405 3.393 3.431 . 0 0 "[ . 1]" 1
27 1 4 MET HA 1 6 VAL H . . 4.540 3.686 3.535 3.743 . 0 0 "[ . 1]" 1
28 1 4 MET HA 1 7 THR H . . 3.670 3.339 3.295 3.359 . 0 0 "[ . 1]" 1
29 1 4 MET HB3 1 5 GLY H . . 3.550 3.413 3.296 3.461 . 0 0 "[ . 1]" 1
30 1 4 MET HB3 1 8 TYR H . . 4.930 5.041 5.020 5.057 0.127 4 0 "[ . 1]" 1
31 1 5 GLY H 1 5 GLY HA2 . . 2.800 2.866 2.854 2.871 0.071 2 0 "[ . 1]" 1
32 1 5 GLY HA2 1 6 VAL H . . 3.270 3.416 3.375 3.433 0.163 8 0 "[ . 1]" 1
33 1 5 GLY HA2 1 6 VAL MG2 . . 6.080 5.724 4.559 6.025 . 0 0 "[ . 1]" 1
34 1 5 GLY HA2 1 7 THR H . . 4.100 4.251 4.234 4.289 0.189 1 0 "[ . 1]" 1
35 1 5 GLY HA2 1 8 TYR H . . 3.640 3.585 3.556 3.630 . 0 0 "[ . 1]" 1
36 1 5 GLY HA2 1 8 TYR HB3 . . 3.050 3.049 3.020 3.075 0.025 10 0 "[ . 1]" 1
37 1 5 GLY HA2 1 8 TYR HD1 . . 4.970 4.950 4.923 4.982 0.012 8 0 "[ . 1]" 1
38 1 6 VAL H 1 6 VAL HA . . 3.110 2.897 2.890 2.910 . 0 0 "[ . 1]" 1
39 1 6 VAL H 1 6 VAL HB . . 3.110 2.578 2.498 2.846 . 0 0 "[ . 1]" 1
40 1 6 VAL H 1 6 VAL MG2 . . 4.190 3.434 2.047 3.790 . 0 0 "[ . 1]" 1
41 1 6 VAL H 1 7 THR H . . 3.420 2.326 2.261 2.362 . 0 0 "[ . 1]" 1
42 1 6 VAL H 1 9 LEU QD . . 7.600 5.399 5.365 5.455 . 0 0 "[ . 1]" 1
43 1 6 VAL HA 1 7 THR H . . 3.830 3.494 3.491 3.497 . 0 0 "[ . 1]" 1
44 1 6 VAL HA 1 9 LEU H . . 3.660 3.687 3.680 3.720 0.060 9 0 "[ . 1]" 1
45 1 6 VAL HA 1 9 LEU HB2 . . 3.420 3.129 3.113 3.182 . 0 0 "[ . 1]" 1
46 1 6 VAL HA 1 9 LEU HB3 . . 3.950 4.082 4.074 4.106 0.156 9 0 "[ . 1]" 1
47 1 6 VAL HA 1 9 LEU QD . . 6.790 3.882 3.812 4.016 . 0 0 "[ . 1]" 1
48 1 6 VAL HA 1 10 ALA H . . 3.760 3.913 3.896 3.924 0.164 9 0 "[ . 1]" 1
49 1 6 VAL HB 1 7 THR H . . 3.660 3.656 2.873 3.857 0.197 7 0 "[ . 1]" 1
50 1 6 VAL MG1 1 7 THR H . . 5.530 2.398 1.983 4.033 . 0 0 "[ . 1]" 1
51 1 6 VAL MG1 1 7 THR HB . . 5.280 3.505 3.052 5.149 . 0 0 "[ . 1]" 1
52 1 6 VAL MG1 1 10 ALA H . . 6.150 4.561 4.251 4.641 . 0 0 "[ . 1]" 1
53 1 6 VAL MG2 1 7 THR H . . 5.590 3.869 3.464 4.020 . 0 0 "[ . 1]" 1
54 1 6 VAL MG2 1 7 THR HB . . 5.030 5.066 5.034 5.142 0.112 1 0 "[ . 1]" 1
55 1 7 THR H 1 7 THR HA . . 2.990 2.879 2.877 2.887 . 0 0 "[ . 1]" 1
56 1 7 THR H 1 7 THR HB . . 3.050 2.848 2.793 2.875 . 0 0 "[ . 1]" 1
57 1 7 THR H 1 8 TYR H . . 3.300 2.435 2.398 2.443 . 0 0 "[ . 1]" 1
58 1 7 THR H 1 9 LEU H . . 4.230 3.747 3.724 3.753 . 0 0 "[ . 1]" 1
59 1 7 THR H 1 10 ALA H . . 4.340 4.371 4.365 4.373 0.033 1 0 "[ . 1]" 1
60 1 7 THR H 1 10 ALA MB . . 6.240 4.575 4.560 4.603 . 0 0 "[ . 1]" 1
61 1 7 THR HA 1 8 TYR H . . 3.510 3.525 3.523 3.527 0.017 3 0 "[ . 1]" 1
62 1 7 THR HB 1 8 TYR H . . 3.970 4.037 4.013 4.048 0.078 9 0 "[ . 1]" 1
63 1 7 THR HB 1 10 ALA H . . 5.500 5.419 5.414 5.429 . 0 0 "[ . 1]" 1
64 1 7 THR HB 1 10 ALA MB . . 4.700 4.818 4.789 4.836 0.136 9 0 "[ . 1]" 1
65 1 7 THR HB 1 11 LEU H . . 4.290 4.379 4.354 4.430 0.140 1 0 "[ . 1]" 1
66 1 7 THR HB 1 11 LEU HB2 . . 5.500 3.444 3.418 3.527 . 0 0 "[ . 1]" 1
67 1 7 THR HB 1 11 LEU QD . . 7.600 2.379 2.311 2.516 . 0 0 "[ . 1]" 1
68 1 7 THR MG 1 8 TYR H . . 5.460 1.957 1.934 2.027 . 0 0 "[ . 1]" 1
69 1 7 THR MG 1 11 LEU H . . 5.900 4.671 4.655 4.680 . 0 0 "[ . 1]" 1
70 1 8 TYR H 1 8 TYR HA . . 3.020 2.849 2.847 2.851 . 0 0 "[ . 1]" 1
71 1 8 TYR H 1 8 TYR HB3 . . 2.490 2.612 2.603 2.626 0.136 8 0 "[ . 1]" 1
72 1 8 TYR H 1 9 LEU H . . 3.020 2.527 2.520 2.534 . 0 0 "[ . 1]" 1
73 1 8 TYR H 1 10 ALA H . . 3.880 3.953 3.940 3.962 0.082 8 0 "[ . 1]" 1
74 1 8 TYR H 1 11 LEU QD . . 7.600 5.169 5.146 5.202 . 0 0 "[ . 1]" 1
75 1 8 TYR H 1 12 LEU H . . 5.000 5.096 5.086 5.138 0.138 8 0 "[ . 1]" 1
76 1 8 TYR HA 1 8 TYR HD1 . . 3.850 3.936 3.902 3.946 0.096 10 0 "[ . 1]" 1
77 1 8 TYR HA 1 9 LEU H . . 3.520 3.383 3.381 3.387 . 0 0 "[ . 1]" 1
78 1 8 TYR HA 1 10 ALA H . . 4.570 4.505 4.492 4.534 . 0 0 "[ . 1]" 1
79 1 8 TYR HA 1 11 LEU H . . 4.600 4.759 4.746 4.776 0.176 8 0 "[ . 1]" 1
80 1 8 TYR HA 1 11 LEU HB2 . . 4.340 4.450 4.431 4.457 0.117 1 0 "[ . 1]" 1
81 1 8 TYR HA 1 11 LEU QD . . 7.600 5.389 5.366 5.401 . 0 0 "[ . 1]" 1
82 1 8 TYR HA 1 12 LEU H . . 3.890 3.760 3.747 3.817 . 0 0 "[ . 1]" 1
83 1 8 TYR HB3 1 9 LEU H . . 3.100 3.243 3.234 3.250 0.150 7 0 "[ . 1]" 1
84 1 8 TYR HD1 1 9 LEU HB2 . . 4.820 4.708 4.683 4.723 . 0 0 "[ . 1]" 1
85 1 8 TYR HD1 1 9 LEU HG . . 4.880 3.306 3.275 3.336 . 0 0 "[ . 1]" 1
86 1 8 TYR HD1 1 12 LEU QD . . 7.470 3.927 3.136 4.852 . 0 0 "[ . 1]" 1
87 1 9 LEU H 1 9 LEU HA . . 2.860 2.943 2.942 2.944 0.084 10 0 "[ . 1]" 1
88 1 9 LEU H 1 9 LEU HB2 . . 2.550 2.301 2.299 2.304 . 0 0 "[ . 1]" 1
89 1 9 LEU H 1 9 LEU HB3 . . 3.370 3.399 3.392 3.403 0.033 7 0 "[ . 1]" 1
90 1 9 LEU H 1 9 LEU HG . . 3.700 3.793 3.786 3.807 0.107 8 0 "[ . 1]" 1
91 1 9 LEU H 1 10 ALA H . . 2.830 1.991 1.986 1.995 . 0 0 "[ . 1]" 1
92 1 9 LEU H 1 11 LEU H . . 4.170 3.810 3.791 3.821 . 0 0 "[ . 1]" 1
93 1 9 LEU H 1 12 LEU H . . 4.290 3.940 3.929 3.961 . 0 0 "[ . 1]" 1
94 1 9 LEU H 1 12 LEU QD . . 7.600 4.603 4.370 4.906 . 0 0 "[ . 1]" 1
95 1 9 LEU HA 1 10 ALA H . . 3.480 3.477 3.474 3.482 0.002 8 0 "[ . 1]" 1
96 1 9 LEU HA 1 12 LEU HB2 . . 3.920 3.977 3.962 3.984 0.064 9 0 "[ . 1]" 1
97 1 9 LEU HA 1 12 LEU QD . . 7.600 4.592 4.192 5.033 . 0 0 "[ . 1]" 1
98 1 9 LEU HA 1 13 ALA H . . 3.700 3.569 3.542 3.580 . 0 0 "[ . 1]" 1
99 1 9 LEU HB2 1 10 ALA H . . 3.140 3.193 3.183 3.202 0.062 1 0 "[ . 1]" 1
100 1 9 LEU HB3 1 10 ALA H . . 4.140 3.373 3.345 3.385 . 0 0 "[ . 1]" 1
101 1 9 LEU QD 1 10 ALA H . . 7.600 4.223 4.201 4.234 . 0 0 "[ . 1]" 1
102 1 9 LEU QD 1 12 LEU H . . 7.600 5.350 5.324 5.364 . 0 0 "[ . 1]" 1
103 1 9 LEU QD 1 13 ALA H . . 7.600 4.517 4.474 4.530 . 0 0 "[ . 1]" 1
104 1 10 ALA H 1 10 ALA HA . . 2.800 2.935 2.932 2.936 0.136 1 0 "[ . 1]" 1
105 1 10 ALA H 1 10 ALA MB . . 3.420 2.368 2.361 2.371 . 0 0 "[ . 1]" 1
106 1 10 ALA H 1 11 LEU H . . 2.830 2.407 2.393 2.427 . 0 0 "[ . 1]" 1
107 1 10 ALA HA 1 13 ALA H . . 3.480 3.503 3.497 3.523 0.043 7 0 "[ . 1]" 1
108 1 11 LEU H 1 11 LEU HA . . 2.900 2.841 2.836 2.844 . 0 0 "[ . 1]" 1
109 1 11 LEU H 1 11 LEU HB2 . . 2.830 2.230 2.224 2.233 . 0 0 "[ . 1]" 1
110 1 11 LEU H 1 11 LEU HB3 . . 3.510 3.523 3.520 3.525 0.015 2 0 "[ . 1]" 1
111 1 11 LEU H 1 11 LEU HG . . 2.800 2.810 2.807 2.817 0.017 8 0 "[ . 1]" 1
112 1 11 LEU H 1 12 LEU H . . 3.450 2.566 2.557 2.581 . 0 0 "[ . 1]" 1
113 1 11 LEU HA 1 12 LEU H . . 3.360 3.364 3.363 3.368 0.008 3 0 "[ . 1]" 1
114 1 11 LEU HA 1 15 PHE H . . 3.580 3.641 3.632 3.667 0.087 7 0 "[ . 1]" 1
115 1 11 LEU HB2 1 12 LEU H . . 3.240 3.347 3.341 3.351 0.111 8 0 "[ . 1]" 1
116 1 11 LEU HB3 1 12 LEU H . . 3.860 3.925 3.916 3.931 0.071 7 0 "[ . 1]" 1
117 1 11 LEU QD 1 12 LEU H . . 7.600 4.390 4.374 4.394 . 0 0 "[ . 1]" 1
118 1 11 LEU QD 1 15 PHE H . . 7.600 4.803 4.769 4.833 . 0 0 "[ . 1]" 1
119 1 12 LEU H 1 12 LEU HA . . 2.770 2.937 2.936 2.938 0.168 9 0 "[ . 1]" 1
120 1 12 LEU H 1 12 LEU HB2 . . 2.860 2.300 2.295 2.310 . 0 0 "[ . 1]" 1
121 1 12 LEU H 1 12 LEU HB3 . . 3.170 3.197 3.160 3.204 0.034 7 0 "[ . 1]" 1
122 1 12 LEU H 1 13 ALA H . . 2.830 2.112 2.106 2.134 . 0 0 "[ . 1]" 1
123 1 12 LEU H 1 15 PHE H . . 3.860 3.931 3.912 3.946 0.086 3 0 "[ . 1]" 1
124 1 12 LEU HA 1 15 PHE HB2 . . 3.790 3.801 3.793 3.850 0.060 7 0 "[ . 1]" 1
125 1 12 LEU HA 1 15 PHE HB3 . . 3.860 3.886 3.820 3.910 0.050 3 0 "[ . 1]" 1
126 1 12 LEU HB2 1 13 ALA H . . 3.270 3.231 3.216 3.245 . 0 0 "[ . 1]" 1
127 1 12 LEU QD 1 13 ALA H . . 7.600 4.038 3.921 4.142 . 0 0 "[ . 1]" 1
128 1 13 ALA H 1 13 ALA HA . . 2.740 2.936 2.934 2.937 0.197 10 0 "[ . 1]" 1
129 1 13 ALA H 1 13 ALA MB . . 3.420 2.313 2.256 2.341 . 0 0 "[ . 1]" 1
130 1 13 ALA H 1 14 ALA H . . 2.900 2.445 2.432 2.459 . 0 0 "[ . 1]" 1
131 1 13 ALA HA 1 15 PHE H . . 3.740 3.899 3.868 3.917 0.177 3 0 "[ . 1]" 1
132 1 13 ALA HA 1 16 LYS HB2 . . 3.520 3.604 3.579 3.659 0.139 3 0 "[ . 1]" 1
133 1 13 ALA MB 1 14 ALA H . . 3.910 2.177 2.133 2.248 . 0 0 "[ . 1]" 1
134 1 14 ALA H 1 14 ALA HA . . 2.650 2.770 2.761 2.785 0.135 7 0 "[ . 1]" 1
135 1 14 ALA H 1 14 ALA MB . . 3.420 2.142 2.137 2.143 . 0 0 "[ . 1]" 1
136 1 14 ALA H 1 15 PHE H . . 3.020 2.730 2.695 2.751 . 0 0 "[ . 1]" 1
137 1 14 ALA H 1 17 VAL MG1 . . 6.520 6.375 5.247 6.583 0.063 3 0 "[ . 1]" 1
138 1 14 ALA H 1 17 VAL MG2 . . 6.270 5.833 4.238 6.310 0.040 5 0 "[ . 1]" 1
139 1 14 ALA HA 1 16 LYS HD3 . . 5.100 5.163 5.135 5.197 0.097 3 0 "[ . 1]" 1
140 1 14 ALA MB 1 15 PHE H . . 4.190 2.936 2.906 2.990 . 0 0 "[ . 1]" 1
141 1 14 ALA MB 1 15 PHE QD . . 5.150 4.654 4.362 4.930 . 0 0 "[ . 1]" 1
142 1 15 PHE H 1 15 PHE HA . . 3.020 2.833 2.816 2.872 . 0 0 "[ . 1]" 1
143 1 15 PHE H 1 15 PHE HB2 . . 3.020 2.253 2.250 2.258 . 0 0 "[ . 1]" 1
144 1 15 PHE H 1 15 PHE HB3 . . 2.830 2.868 2.844 2.921 0.091 7 0 "[ . 1]" 1
145 1 15 PHE H 1 16 LYS H . . 3.110 2.551 2.419 2.606 . 0 0 "[ . 1]" 1
146 1 15 PHE HA 1 16 LYS H . . 3.420 3.466 3.440 3.486 0.066 5 0 "[ . 1]" 1
147 1 15 PHE HB2 1 16 LYS H . . 3.700 3.789 3.761 3.797 0.097 2 0 "[ . 1]" 1
148 1 15 PHE HB3 1 16 LYS H . . 3.270 3.001 2.906 3.141 . 0 0 "[ . 1]" 1
149 1 16 LYS H 1 16 LYS HA . . 3.110 2.853 2.807 2.867 . 0 0 "[ . 1]" 1
150 1 16 LYS H 1 16 LYS HB2 . . 2.990 2.302 2.291 2.348 . 0 0 "[ . 1]" 1
151 1 16 LYS H 1 16 LYS HD2 . . 4.480 3.744 3.566 4.140 . 0 0 "[ . 1]" 1
152 1 16 LYS H 1 16 LYS HD3 . . 5.070 2.582 2.419 3.320 . 0 0 "[ . 1]" 1
153 1 17 VAL H 1 17 VAL HA . . 2.960 2.912 2.749 2.949 . 0 0 "[ . 1]" 1
154 1 17 VAL H 1 17 VAL HB . . 3.270 3.223 2.201 3.617 0.347 7 0 "[ . 1]" 1
155 1 17 VAL H 1 17 VAL MG1 . . 4.630 3.438 2.221 3.779 . 0 0 "[ . 1]" 1
156 1 17 VAL H 1 17 VAL MG2 . . 4.190 2.120 1.950 3.590 . 0 0 "[ . 1]" 1
157 1 17 VAL H 1 18 ARG H . . 3.610 2.095 1.875 2.846 . 0 0 "[ . 1]" 1
158 1 17 VAL HA 1 18 ARG H . . 3.310 3.419 3.353 3.538 0.228 7 0 "[ . 1]" 1
159 1 17 VAL HB 1 18 ARG H . . 3.520 3.548 3.344 3.679 0.159 5 0 "[ . 1]" 1
160 1 17 VAL MG1 1 18 ARG H . . 5.400 4.108 2.367 4.385 . 0 0 "[ . 1]" 1
161 1 17 VAL MG2 1 18 ARG H . . 5.650 3.051 2.034 4.260 . 0 0 "[ . 1]" 1
162 1 18 ARG H 1 18 ARG HB3 . . 3.100 2.650 2.183 3.222 0.122 3 0 "[ . 1]" 1
163 1 18 ARG H 1 18 ARG HG2 . . 4.660 4.247 3.728 4.528 . 0 0 "[ . 1]" 1
164 1 18 ARG H 1 18 ARG HG3 . . 4.760 4.361 3.894 4.760 . 2 0 "[ . 1]" 1
165 1 18 ARG H 1 19 PRO HD2 . . 4.200 2.415 1.927 4.521 0.321 7 0 "[ . 1]" 1
166 1 18 ARG H 1 19 PRO HD3 . . 4.200 3.157 2.944 4.269 0.069 7 0 "[ . 1]" 1
167 1 18 ARG HB3 1 18 ARG HE . . 4.540 3.851 2.354 4.581 0.041 6 0 "[ . 1]" 1
168 1 18 ARG HD2 1 19 PRO HA . . 4.690 4.235 3.540 4.741 0.051 7 0 "[ . 1]" 1
169 1 18 ARG HD2 1 19 PRO HD2 . . 5.500 4.559 3.670 5.291 . 0 0 "[ . 1]" 1
170 1 18 ARG HD2 1 19 PRO HD3 . . 5.500 3.756 1.995 5.503 0.003 7 0 "[ . 1]" 1
171 1 18 ARG HG2 1 19 PRO HD2 . . 5.500 4.380 2.766 4.948 . 0 0 "[ . 1]" 1
172 1 19 PRO HA 1 20 THR H . . 3.360 3.407 3.391 3.476 0.116 7 0 "[ . 1]" 1
173 1 19 PRO HA 1 22 ALA H . . 3.240 3.323 3.317 3.340 0.100 1 0 "[ . 1]" 1
174 1 19 PRO HB2 1 20 THR H . . 4.420 3.741 3.541 3.784 . 0 0 "[ . 1]" 1
175 1 19 PRO HB3 1 20 THR H . . 4.340 4.376 4.260 4.401 0.061 6 0 "[ . 1]" 1
176 1 19 PRO HD2 1 20 THR H . . 5.310 2.799 2.683 2.828 . 0 0 "[ . 1]" 1
177 1 19 PRO HD3 1 20 THR H . . 4.720 3.923 3.860 3.938 . 0 0 "[ . 1]" 1
178 1 19 PRO HG3 1 20 THR H . . 4.880 4.318 4.086 4.370 . 0 0 "[ . 1]" 1
179 1 20 THR H 1 20 THR HB . . 3.300 2.651 2.474 3.191 . 0 0 "[ . 1]" 1
180 1 20 THR H 1 21 PHE H . . 3.450 2.661 2.590 2.777 . 0 0 "[ . 1]" 1
181 1 20 THR H 1 23 ALA H . . 4.550 4.664 4.659 4.672 0.122 3 0 "[ . 1]" 1
182 1 20 THR HA 1 21 PHE H . . 3.570 3.465 3.445 3.487 . 0 0 "[ . 1]" 1
183 1 20 THR HA 1 24 GLY H . . 3.750 3.778 3.771 3.790 0.040 1 0 "[ . 1]" 1
184 1 20 THR HB 1 21 PHE H . . 3.110 3.016 2.937 3.118 0.008 7 0 "[ . 1]" 1
185 1 20 THR MG 1 21 PHE H . . 5.810 3.823 3.504 4.250 . 0 0 "[ . 1]" 1
186 1 20 THR MG 1 23 ALA H . . 6.330 4.819 4.641 4.924 . 0 0 "[ . 1]" 1
187 1 21 PHE H 1 21 PHE HA . . 2.860 2.845 2.817 2.861 0.001 8 0 "[ . 1]" 1
188 1 21 PHE H 1 21 PHE HB2 . . 2.990 2.136 2.115 2.149 . 0 0 "[ . 1]" 1
189 1 21 PHE H 1 21 PHE HB3 . . 2.960 3.080 3.072 3.084 0.124 7 0 "[ . 1]" 1
190 1 21 PHE H 1 22 ALA H . . 3.640 2.649 2.590 2.750 . 0 0 "[ . 1]" 1
191 1 21 PHE HA 1 24 GLY H . . 4.040 3.996 3.935 4.042 0.002 7 0 "[ . 1]" 1
192 1 21 PHE HB2 1 22 ALA H . . 3.140 3.244 3.237 3.247 0.107 7 0 "[ . 1]" 1
193 1 21 PHE HB3 1 22 ALA H . . 3.520 2.533 2.477 2.572 . 0 0 "[ . 1]" 1
194 1 22 ALA H 1 22 ALA HA . . 2.900 2.868 2.865 2.874 . 0 0 "[ . 1]" 1
195 1 22 ALA H 1 23 ALA H . . 3.420 2.456 2.425 2.475 . 0 0 "[ . 1]" 1
196 1 22 ALA HA 1 25 LEU H . . 3.270 3.295 3.281 3.301 0.031 1 0 "[ . 1]" 1
197 1 22 ALA HA 1 25 LEU HB3 . . 3.390 1.991 1.973 1.994 . 0 0 "[ . 1]" 1
198 1 22 ALA HA 1 26 LEU MD1 . . 5.470 5.478 5.472 5.513 0.043 1 0 "[ . 1]" 1
199 1 22 ALA MB 1 23 ALA H . . 3.980 2.753 2.677 2.834 . 0 0 "[ . 1]" 1
200 1 23 ALA H 1 23 ALA HA . . 2.650 2.801 2.793 2.819 0.169 1 0 "[ . 1]" 1
201 1 23 ALA H 1 23 ALA MB . . 3.420 2.219 2.164 2.237 . 0 0 "[ . 1]" 1
202 1 23 ALA H 1 25 LEU H . . 4.260 3.960 3.934 3.980 . 0 0 "[ . 1]" 1
203 1 23 ALA HA 1 24 GLY H . . 3.450 3.551 3.528 3.560 0.110 2 0 "[ . 1]" 1
204 1 23 ALA MB 1 24 GLY H . . 4.380 2.486 2.420 2.619 . 0 0 "[ . 1]" 1
205 1 23 ALA MB 1 24 GLY HA2 . . 5.150 4.032 4.009 4.044 . 0 0 "[ . 1]" 1
206 1 24 GLY H 1 24 GLY HA2 . . 2.920 2.956 2.955 2.957 0.037 7 0 "[ . 1]" 1
207 1 24 GLY H 1 25 LEU H . . 3.240 2.548 2.497 2.563 . 0 0 "[ . 1]" 1
208 1 24 GLY HA2 1 25 LEU H . . 2.990 2.996 2.982 3.032 0.042 1 0 "[ . 1]" 1
209 1 24 GLY HA2 1 26 LEU HB2 . . 3.830 3.839 3.819 3.922 0.092 1 0 "[ . 1]" 1
210 1 24 GLY HA2 1 26 LEU MD2 . . 5.900 4.927 2.789 5.267 . 0 0 "[ . 1]" 1
211 1 25 LEU H 1 25 LEU HA . . 2.930 2.771 2.758 2.816 . 0 0 "[ . 1]" 1
212 1 25 LEU H 1 25 LEU HB3 . . 2.650 2.261 2.252 2.299 . 0 0 "[ . 1]" 1
213 1 25 LEU H 1 25 LEU HG . . 3.580 2.814 2.713 2.840 . 0 0 "[ . 1]" 1
214 1 26 LEU H 1 26 LEU HA . . 2.860 2.817 2.809 2.843 . 0 0 "[ . 1]" 1
215 1 26 LEU H 1 26 LEU HB2 . . 2.930 2.170 2.127 2.497 . 0 0 "[ . 1]" 1
216 1 26 LEU H 1 26 LEU HB3 . . 3.440 3.470 3.451 3.592 0.152 1 0 "[ . 1]" 1
217 1 26 LEU H 1 26 LEU MD1 . . 5.160 2.223 2.103 2.722 . 0 0 "[ . 1]" 1
218 1 26 LEU H 1 26 LEU MD2 . . 5.590 3.728 1.978 3.973 . 0 0 "[ . 1]" 1
219 1 26 LEU HA 1 27 LEU H . . 3.450 3.111 2.147 3.555 0.105 10 0 "[ . 1]" 1
220 1 27 LEU H 1 27 LEU HA . . 2.900 2.857 2.790 2.921 0.021 8 0 "[ . 1]" 1
221 1 27 LEU H 1 27 LEU HB2 . . 2.800 2.417 2.097 2.804 0.004 8 0 "[ . 1]" 1
222 1 27 LEU H 1 27 LEU HB3 . . 3.270 3.009 2.433 3.559 0.289 10 0 "[ . 1]" 1
223 1 27 LEU H 1 27 LEU MD1 . . 5.680 3.851 1.971 4.355 . 0 0 "[ . 1]" 1
224 1 28 ARG H 1 28 ARG HB3 . . 4.230 3.302 2.836 3.769 . 0 0 "[ . 1]" 1
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