NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408185 |
1ytr   |
6561 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ytr
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 160
_Distance_constraint_stats_list.Viol_count 186
_Distance_constraint_stats_list.Viol_total 167.257
_Distance_constraint_stats_list.Viol_max 0.169
_Distance_constraint_stats_list.Viol_rms 0.0145
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0450
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 TYR 0.020 0.020 19 0 "[ . 1 . 2]"
1 6 SER 0.324 0.090 10 0 "[ . 1 . 2]"
1 7 LEU 0.650 0.104 2 0 "[ . 1 . 2]"
1 8 GLN 0.479 0.105 12 0 "[ . 1 . 2]"
1 9 MET 0.268 0.169 4 0 "[ . 1 . 2]"
1 10 GLY 0.352 0.105 12 0 "[ . 1 . 2]"
1 11 ALA 0.528 0.162 17 0 "[ . 1 . 2]"
1 12 THR 0.166 0.040 9 0 "[ . 1 . 2]"
1 13 ALA 1.077 0.108 8 0 "[ . 1 . 2]"
1 14 ILE 1.050 0.124 20 0 "[ . 1 . 2]"
1 15 LYS 0.581 0.162 17 0 "[ . 1 . 2]"
1 16 GLN 0.095 0.026 12 0 "[ . 1 . 2]"
1 17 VAL 2.248 0.124 20 0 "[ . 1 . 2]"
1 18 LYS 0.776 0.065 1 0 "[ . 1 . 2]"
1 19 LYS 1.256 0.161 15 0 "[ . 1 . 2]"
1 20 LEU 2.815 0.157 7 0 "[ . 1 . 2]"
1 21 PHE 0.366 0.065 20 0 "[ . 1 . 2]"
1 22 LYS 1.032 0.161 15 0 "[ . 1 . 2]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TRP 0.001 0.001 18 0 "[ . 1 . 2]"
1 26 TRP 0.000 0.000 . 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 SER H 1 4 ALA H . . 5.320 3.653 2.306 4.533 . 0 0 "[ . 1 . 2]" 1
2 1 3 SER H 1 4 ALA MB . . 5.500 4.356 3.259 5.424 . 0 0 "[ . 1 . 2]" 1
3 1 3 SER HB3 1 4 ALA H . . 5.500 3.587 1.959 4.444 . 0 0 "[ . 1 . 2]" 1
4 1 4 ALA H 1 4 ALA MB . . 3.580 2.629 2.008 2.932 . 0 0 "[ . 1 . 2]" 1
5 1 4 ALA H 1 5 TYR H . . 4.840 3.880 2.347 4.653 . 0 0 "[ . 1 . 2]" 1
6 1 4 ALA MB 1 5 TYR H . . 4.160 2.635 1.902 3.666 . 0 0 "[ . 1 . 2]" 1
7 1 4 ALA MB 1 5 TYR QD . . 4.340 3.990 2.238 4.332 . 0 0 "[ . 1 . 2]" 1
8 1 4 ALA MB 1 6 SER H . . 3.660 3.251 2.041 3.659 . 0 0 "[ . 1 . 2]" 1
9 1 5 TYR H 1 5 TYR HB3 . . 4.120 3.502 2.070 4.019 . 0 0 "[ . 1 . 2]" 1
10 1 5 TYR H 1 5 TYR QD . . 4.410 2.881 1.960 4.217 . 0 0 "[ . 1 . 2]" 1
11 1 5 TYR HA 1 6 SER H . . 3.470 2.826 2.354 3.490 0.020 19 0 "[ . 1 . 2]" 1
12 1 6 SER H 1 7 LEU H . . 4.730 3.768 1.893 4.658 . 0 0 "[ . 1 . 2]" 1
13 1 6 SER HA 1 7 LEU H . . 3.530 2.789 2.278 3.620 0.090 10 0 "[ . 1 . 2]" 1
14 1 6 SER HB3 1 7 LEU H . . 5.500 3.277 2.223 4.048 . 0 0 "[ . 1 . 2]" 1
15 1 6 SER HB3 1 8 GLN H . . 5.500 4.579 2.558 5.544 0.044 2 0 "[ . 1 . 2]" 1
16 1 7 LEU H 1 7 LEU MD1 . . 4.800 3.812 3.043 4.477 . 0 0 "[ . 1 . 2]" 1
17 1 7 LEU H 1 7 LEU QD . . 4.440 2.866 1.828 3.986 . 0 0 "[ . 1 . 2]" 1
18 1 7 LEU H 1 7 LEU MD2 . . 4.800 3.162 1.831 4.676 . 0 0 "[ . 1 . 2]" 1
19 1 7 LEU H 1 7 LEU HG . . 3.960 2.953 1.960 4.064 0.104 2 0 "[ . 1 . 2]" 1
20 1 7 LEU H 1 8 GLN H . . 4.300 2.749 1.902 4.383 0.083 17 0 "[ . 1 . 2]" 1
21 1 7 LEU HA 1 7 LEU MD1 . . 4.650 3.508 1.960 4.093 . 0 0 "[ . 1 . 2]" 1
22 1 7 LEU HA 1 7 LEU QD . . 4.010 2.917 1.910 3.453 . 0 0 "[ . 1 . 2]" 1
23 1 7 LEU HA 1 7 LEU MD2 . . 4.650 3.468 2.146 4.074 . 0 0 "[ . 1 . 2]" 1
24 1 7 LEU HA 1 7 LEU HG . . 3.820 3.431 2.084 3.707 . 0 0 "[ . 1 . 2]" 1
25 1 7 LEU QD 1 8 GLN H . . 4.620 3.299 2.044 4.302 . 0 0 "[ . 1 . 2]" 1
26 1 7 LEU MD1 1 8 GLN H . . 5.030 3.685 2.054 5.057 0.027 2 0 "[ . 1 . 2]" 1
27 1 7 LEU MD2 1 8 GLN H . . 5.030 4.007 2.688 4.717 . 0 0 "[ . 1 . 2]" 1
28 1 7 LEU HG 1 8 GLN H . . 4.120 2.976 1.945 4.123 0.003 6 0 "[ . 1 . 2]" 1
29 1 8 GLN HA 1 10 GLY H . . 4.700 4.126 3.637 4.805 0.105 12 0 "[ . 1 . 2]" 1
30 1 9 MET H 1 9 MET HG3 . . 4.110 3.431 1.956 4.279 0.169 4 0 "[ . 1 . 2]" 1
31 1 9 MET H 1 10 GLY H . . 3.210 1.993 1.858 2.168 . 0 0 "[ . 1 . 2]" 1
32 1 9 MET H 1 10 GLY HA2 . . 4.640 4.304 3.866 4.635 . 0 0 "[ . 1 . 2]" 1
33 1 9 MET H 1 10 GLY QA . . 4.350 3.746 3.581 3.928 . 0 0 "[ . 1 . 2]" 1
34 1 9 MET H 1 10 GLY HA3 . . 4.640 4.172 3.881 4.595 . 0 0 "[ . 1 . 2]" 1
35 1 9 MET HB3 1 10 GLY H . . 4.080 3.670 2.645 4.124 0.044 7 0 "[ . 1 . 2]" 1
36 1 10 GLY H 1 11 ALA HA . . 5.500 4.927 4.306 5.506 0.006 7 0 "[ . 1 . 2]" 1
37 1 10 GLY H 1 13 ALA MB . . 4.290 3.964 3.282 4.311 0.021 12 0 "[ . 1 . 2]" 1
38 1 10 GLY QA 1 13 ALA MB . . 4.890 3.663 3.261 3.886 . 0 0 "[ . 1 . 2]" 1
39 1 11 ALA H 1 11 ALA MB . . 3.110 2.840 2.612 2.989 . 0 0 "[ . 1 . 2]" 1
40 1 11 ALA H 1 12 THR H . . 4.020 2.532 2.180 3.312 . 0 0 "[ . 1 . 2]" 1
41 1 11 ALA H 1 12 THR HA . . 5.080 4.633 4.423 5.010 . 0 0 "[ . 1 . 2]" 1
42 1 11 ALA H 1 13 ALA H . . 3.630 2.727 2.626 2.904 . 0 0 "[ . 1 . 2]" 1
43 1 11 ALA H 1 13 ALA MB . . 3.130 3.016 2.623 3.157 0.027 12 0 "[ . 1 . 2]" 1
44 1 11 ALA HA 1 13 ALA H . . 5.500 4.681 4.460 4.889 . 0 0 "[ . 1 . 2]" 1
45 1 11 ALA HA 1 14 ILE H . . 3.820 3.744 3.538 3.895 0.075 12 0 "[ . 1 . 2]" 1
46 1 11 ALA HA 1 14 ILE HB . . 3.910 3.683 3.315 3.813 . 0 0 "[ . 1 . 2]" 1
47 1 11 ALA HA 1 14 ILE MD . . 4.420 2.101 1.783 4.042 . 0 0 "[ . 1 . 2]" 1
48 1 11 ALA HA 1 14 ILE MG . . 4.720 4.644 4.324 4.727 0.007 4 0 "[ . 1 . 2]" 1
49 1 11 ALA HA 1 15 LYS H . . 5.500 5.461 5.254 5.662 0.162 17 0 "[ . 1 . 2]" 1
50 1 11 ALA MB 1 12 THR H . . 3.770 2.283 1.880 2.740 . 0 0 "[ . 1 . 2]" 1
51 1 11 ALA MB 1 14 ILE H . . 5.500 4.658 4.445 4.843 . 0 0 "[ . 1 . 2]" 1
52 1 12 THR H 1 12 THR HB . . 3.500 3.047 2.306 3.521 0.021 12 0 "[ . 1 . 2]" 1
53 1 12 THR H 1 12 THR MG . . 3.670 2.487 1.882 3.682 0.012 18 0 "[ . 1 . 2]" 1
54 1 12 THR HA 1 12 THR MG . . 3.520 2.551 2.310 3.236 . 0 0 "[ . 1 . 2]" 1
55 1 12 THR HB 1 13 ALA H . . 5.190 3.399 2.532 4.037 . 0 0 "[ . 1 . 2]" 1
56 1 12 THR HB 1 15 LYS H . . 5.500 5.232 4.892 5.540 0.040 9 0 "[ . 1 . 2]" 1
57 1 12 THR MG 1 13 ALA H . . 5.370 3.438 1.891 3.873 . 0 0 "[ . 1 . 2]" 1
58 1 13 ALA H 1 13 ALA MB . . 3.010 2.039 1.977 2.114 . 0 0 "[ . 1 . 2]" 1
59 1 13 ALA H 1 14 ILE H . . 3.910 2.959 2.776 3.046 . 0 0 "[ . 1 . 2]" 1
60 1 13 ALA HA 1 16 GLN H . . 5.280 3.156 2.955 3.319 . 0 0 "[ . 1 . 2]" 1
61 1 13 ALA HA 1 17 VAL H . . 4.730 4.762 4.376 4.838 0.108 8 0 "[ . 1 . 2]" 1
62 1 13 ALA MB 1 14 ILE H . . 3.400 2.680 2.508 2.826 . 0 0 "[ . 1 . 2]" 1
63 1 13 ALA MB 1 14 ILE HA . . 5.460 3.751 3.666 3.808 . 0 0 "[ . 1 . 2]" 1
64 1 13 ALA MB 1 15 LYS H . . 5.500 4.657 4.484 4.883 . 0 0 "[ . 1 . 2]" 1
65 1 14 ILE H 1 14 ILE HB . . 3.310 2.439 2.241 2.575 . 0 0 "[ . 1 . 2]" 1
66 1 14 ILE H 1 14 ILE MD . . 4.450 2.958 1.850 3.568 . 0 0 "[ . 1 . 2]" 1
67 1 14 ILE H 1 14 ILE HG13 . . 4.040 2.251 1.923 3.480 . 0 0 "[ . 1 . 2]" 1
68 1 14 ILE H 1 14 ILE MG . . 4.150 3.705 3.653 3.716 . 0 0 "[ . 1 . 2]" 1
69 1 14 ILE H 1 15 LYS H . . 4.180 2.990 2.924 3.123 . 0 0 "[ . 1 . 2]" 1
70 1 14 ILE H 1 15 LYS HA . . 5.500 5.458 5.417 5.549 0.049 17 0 "[ . 1 . 2]" 1
71 1 14 ILE H 1 17 VAL QG . . 6.330 4.382 3.950 4.716 . 0 0 "[ . 1 . 2]" 1
72 1 14 ILE HA 1 14 ILE MD . . 3.990 3.611 1.912 3.859 . 0 0 "[ . 1 . 2]" 1
73 1 14 ILE HA 1 14 ILE HG13 . . 3.990 2.711 2.106 3.657 . 0 0 "[ . 1 . 2]" 1
74 1 14 ILE HA 1 16 GLN H . . 5.320 4.283 4.170 4.553 . 0 0 "[ . 1 . 2]" 1
75 1 14 ILE HA 1 17 VAL H . . 4.720 3.283 3.133 3.568 . 0 0 "[ . 1 . 2]" 1
76 1 14 ILE HA 1 17 VAL HB . . 3.820 3.212 2.770 3.933 0.113 20 0 "[ . 1 . 2]" 1
77 1 14 ILE HA 1 17 VAL MG1 . . 4.340 3.325 2.485 4.464 0.124 20 0 "[ . 1 . 2]" 1
78 1 14 ILE HA 1 17 VAL QG . . 3.140 2.245 1.901 2.558 . 0 0 "[ . 1 . 2]" 1
79 1 14 ILE HA 1 17 VAL MG2 . . 4.340 3.185 1.903 4.282 . 0 0 "[ . 1 . 2]" 1
80 1 14 ILE HB 1 15 LYS H . . 2.980 2.564 2.364 2.785 . 0 0 "[ . 1 . 2]" 1
81 1 14 ILE MG 1 15 LYS H . . 4.010 3.193 2.810 3.493 . 0 0 "[ . 1 . 2]" 1
82 1 14 ILE MG 1 15 LYS HA . . 4.600 3.304 2.985 3.535 . 0 0 "[ . 1 . 2]" 1
83 1 14 ILE MG 1 17 VAL H . . 4.720 4.234 4.089 4.432 . 0 0 "[ . 1 . 2]" 1
84 1 15 LYS H 1 16 GLN H . . 4.100 2.832 2.689 2.995 . 0 0 "[ . 1 . 2]" 1
85 1 15 LYS H 1 17 VAL H . . 4.840 4.209 3.893 4.362 . 0 0 "[ . 1 . 2]" 1
86 1 15 LYS HA 1 15 LYS HD3 . . 4.760 3.738 3.353 4.347 . 0 0 "[ . 1 . 2]" 1
87 1 15 LYS HA 1 18 LYS H . . 4.400 3.423 3.271 3.814 . 0 0 "[ . 1 . 2]" 1
88 1 15 LYS HD3 1 16 GLN H . . 3.870 3.436 2.476 3.896 0.026 12 0 "[ . 1 . 2]" 1
89 1 16 GLN H 1 16 GLN HB3 . . 4.130 2.914 2.027 3.549 . 0 0 "[ . 1 . 2]" 1
90 1 16 GLN H 1 16 GLN HG3 . . 4.250 3.242 1.938 4.252 0.002 17 0 "[ . 1 . 2]" 1
91 1 16 GLN H 1 17 VAL H . . 3.880 2.777 2.729 2.812 . 0 0 "[ . 1 . 2]" 1
92 1 16 GLN H 1 17 VAL QG . . 6.280 4.107 3.774 4.300 . 0 0 "[ . 1 . 2]" 1
93 1 16 GLN HA 1 19 LYS H . . 4.150 3.037 2.840 3.133 . 0 0 "[ . 1 . 2]" 1
94 1 16 GLN HA 1 20 LEU H . . 5.500 4.852 4.618 4.987 . 0 0 "[ . 1 . 2]" 1
95 1 17 VAL H 1 17 VAL HB . . 2.740 2.291 2.137 2.515 . 0 0 "[ . 1 . 2]" 1
96 1 17 VAL H 1 17 VAL QG . . 3.850 2.282 1.884 2.580 . 0 0 "[ . 1 . 2]" 1
97 1 17 VAL HA 1 17 VAL MG1 . . 3.540 2.837 2.306 3.182 . 0 0 "[ . 1 . 2]" 1
98 1 17 VAL HA 1 17 VAL MG2 . . 3.540 2.310 2.208 2.444 . 0 0 "[ . 1 . 2]" 1
99 1 17 VAL HA 1 19 LYS H . . 5.120 4.153 4.088 4.187 . 0 0 "[ . 1 . 2]" 1
100 1 17 VAL HA 1 20 LEU H . . 4.000 3.325 3.262 3.497 . 0 0 "[ . 1 . 2]" 1
101 1 17 VAL HA 1 20 LEU MD1 . . 4.760 4.590 4.482 4.769 0.009 18 0 "[ . 1 . 2]" 1
102 1 17 VAL HA 1 20 LEU QD . . 4.120 2.301 2.038 2.471 . 0 0 "[ . 1 . 2]" 1
103 1 17 VAL HA 1 20 LEU MD2 . . 4.760 2.307 2.041 2.480 . 0 0 "[ . 1 . 2]" 1
104 1 17 VAL HA 1 20 LEU HG . . 3.460 3.340 3.195 3.475 0.015 18 0 "[ . 1 . 2]" 1
105 1 17 VAL HA 1 21 PHE H . . 5.500 4.817 4.711 4.964 . 0 0 "[ . 1 . 2]" 1
106 1 17 VAL HA 1 21 PHE QD . . 5.500 4.795 4.189 5.306 . 0 0 "[ . 1 . 2]" 1
107 1 17 VAL QG 1 18 LYS H . . 5.780 2.513 1.905 3.348 . 0 0 "[ . 1 . 2]" 1
108 1 17 VAL QG 1 18 LYS HA . . 5.680 3.237 2.986 3.652 . 0 0 "[ . 1 . 2]" 1
109 1 17 VAL QG 1 20 LEU H . . 6.660 3.970 3.888 4.139 . 0 0 "[ . 1 . 2]" 1
110 1 17 VAL QG 1 21 PHE H . . 6.310 4.316 4.185 4.532 . 0 0 "[ . 1 . 2]" 1
111 1 17 VAL QG 1 21 PHE QD . . 3.950 2.832 2.173 3.206 . 0 0 "[ . 1 . 2]" 1
112 1 17 VAL MG1 1 21 PHE QD . . 4.950 3.157 2.176 3.835 . 0 0 "[ . 1 . 2]" 1
113 1 17 VAL MG2 1 21 PHE QD . . 4.950 4.135 3.426 5.015 0.065 20 0 "[ . 1 . 2]" 1
114 1 18 LYS H 1 19 LYS H . . 4.170 2.590 2.555 2.624 . 0 0 "[ . 1 . 2]" 1
115 1 18 LYS H 1 19 LYS HA . . 5.110 5.147 5.096 5.175 0.065 1 0 "[ . 1 . 2]" 1
116 1 18 LYS H 1 20 LEU H . . 5.330 3.874 3.818 3.994 . 0 0 "[ . 1 . 2]" 1
117 1 18 LYS HA 1 21 PHE H . . 3.800 2.973 2.865 3.083 . 0 0 "[ . 1 . 2]" 1
118 1 18 LYS HA 1 21 PHE HB3 . . 4.380 3.603 3.406 3.808 . 0 0 "[ . 1 . 2]" 1
119 1 18 LYS HA 1 21 PHE QD . . 4.180 2.977 2.375 3.358 . 0 0 "[ . 1 . 2]" 1
120 1 18 LYS HA 1 22 LYS H . . 5.500 4.956 4.526 5.237 . 0 0 "[ . 1 . 2]" 1
121 1 19 LYS H 1 20 LEU H . . 3.430 2.565 2.546 2.583 . 0 0 "[ . 1 . 2]" 1
122 1 19 LYS HA 1 21 PHE H . . 5.050 3.861 3.794 3.920 . 0 0 "[ . 1 . 2]" 1
123 1 19 LYS HA 1 22 LYS H . . 3.930 3.751 3.512 4.091 0.161 15 0 "[ . 1 . 2]" 1
124 1 19 LYS HD3 1 20 LEU H . . 4.200 3.766 3.669 3.909 . 0 0 "[ . 1 . 2]" 1
125 1 20 LEU H 1 20 LEU MD1 . . 4.410 4.034 3.971 4.060 . 0 0 "[ . 1 . 2]" 1
126 1 20 LEU H 1 20 LEU QD . . 3.740 3.417 3.386 3.444 . 0 0 "[ . 1 . 2]" 1
127 1 20 LEU H 1 20 LEU MD2 . . 4.410 3.690 3.671 3.737 . 0 0 "[ . 1 . 2]" 1
128 1 20 LEU H 1 20 LEU HG . . 3.270 2.977 2.868 3.030 . 0 0 "[ . 1 . 2]" 1
129 1 20 LEU H 1 21 PHE H . . 4.200 2.201 2.114 2.238 . 0 0 "[ . 1 . 2]" 1
130 1 20 LEU H 1 22 LYS H . . 5.500 3.958 3.813 4.033 . 0 0 "[ . 1 . 2]" 1
131 1 20 LEU HA 1 20 LEU MD1 . . 4.020 3.023 2.966 3.111 . 0 0 "[ . 1 . 2]" 1
132 1 20 LEU HA 1 20 LEU QD . . 3.640 2.951 2.901 3.024 . 0 0 "[ . 1 . 2]" 1
133 1 20 LEU HA 1 20 LEU MD2 . . 4.020 4.117 4.110 4.124 0.104 14 0 "[ . 1 . 2]" 1
134 1 20 LEU HA 1 20 LEU HG . . 3.700 3.714 3.703 3.732 0.032 18 0 "[ . 1 . 2]" 1
135 1 20 LEU HA 1 22 LYS H . . 3.690 3.613 3.428 3.847 0.157 7 0 "[ . 1 . 2]" 1
136 1 20 LEU QD 1 21 PHE H . . 6.500 3.529 3.440 3.575 . 0 0 "[ . 1 . 2]" 1
137 1 20 LEU QD 1 21 PHE QD . . 5.360 3.458 3.264 3.591 . 0 0 "[ . 1 . 2]" 1
138 1 20 LEU QD 1 24 TRP HE1 . . 4.580 2.723 2.303 3.050 . 0 0 "[ . 1 . 2]" 1
139 1 20 LEU QD 1 24 TRP HH2 . . 3.800 3.088 2.569 3.347 . 0 0 "[ . 1 . 2]" 1
140 1 20 LEU MD1 1 24 TRP HE1 . . 5.010 2.746 2.313 3.099 . 0 0 "[ . 1 . 2]" 1
141 1 20 LEU MD1 1 24 TRP HH2 . . 4.540 3.633 3.351 4.192 . 0 0 "[ . 1 . 2]" 1
142 1 20 LEU MD1 1 24 TRP HZ2 . . 4.030 2.540 2.007 3.363 . 0 0 "[ . 1 . 2]" 1
143 1 20 LEU MD2 1 24 TRP HE1 . . 5.010 4.610 4.230 4.701 . 0 0 "[ . 1 . 2]" 1
144 1 20 LEU MD2 1 24 TRP HH2 . . 4.540 3.386 2.668 3.647 . 0 0 "[ . 1 . 2]" 1
145 1 20 LEU MD2 1 24 TRP HZ2 . . 4.030 3.310 2.976 3.609 . 0 0 "[ . 1 . 2]" 1
146 1 20 LEU HG 1 21 PHE H . . 3.780 3.028 2.964 3.097 . 0 0 "[ . 1 . 2]" 1
147 1 20 LEU HG 1 21 PHE QD . . 3.760 3.123 2.737 3.469 . 0 0 "[ . 1 . 2]" 1
148 1 21 PHE H 1 21 PHE HB3 . . 3.480 3.094 2.951 3.249 . 0 0 "[ . 1 . 2]" 1
149 1 21 PHE H 1 21 PHE QD . . 4.110 3.240 2.946 3.504 . 0 0 "[ . 1 . 2]" 1
150 1 21 PHE H 1 22 LYS H . . 3.370 2.502 2.308 2.655 . 0 0 "[ . 1 . 2]" 1
151 1 21 PHE HA 1 24 TRP H . . 2.990 2.559 2.410 2.969 . 0 0 "[ . 1 . 2]" 1
152 1 21 PHE HA 1 24 TRP HE3 . . 3.910 3.675 3.097 3.911 0.001 18 0 "[ . 1 . 2]" 1
153 1 21 PHE HB3 1 22 LYS H . . 4.130 3.404 3.249 3.577 . 0 0 "[ . 1 . 2]" 1
154 1 23 LYS HG3 1 24 TRP HD1 . . 4.270 2.352 1.981 2.747 . 0 0 "[ . 1 . 2]" 1
155 1 24 TRP H 1 24 TRP HD1 . . 4.260 2.896 2.450 3.506 . 0 0 "[ . 1 . 2]" 1
156 1 24 TRP HA 1 24 TRP HD1 . . 3.410 2.338 2.114 2.524 . 0 0 "[ . 1 . 2]" 1
157 1 24 TRP HA 1 24 TRP HE3 . . 5.120 5.026 4.927 5.116 . 0 0 "[ . 1 . 2]" 1
158 1 26 TRP H 1 26 TRP HB3 . . 3.600 3.045 2.234 3.599 . 0 0 "[ . 1 . 2]" 1
159 1 26 TRP H 1 26 TRP HD1 . . 4.610 3.636 1.956 4.605 . 0 0 "[ . 1 . 2]" 1
160 1 26 TRP HA 1 26 TRP HD1 . . 3.900 2.865 2.038 3.899 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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