==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 29-SEP-11 3U17 . COMPND 2 MOLECULE: PEPTIDE ARYLATION ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR A.M.GULICK,E.J.DRAKE,C.C.ALDRICH,J.NERES . 869 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33893.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 589 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 84 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 43 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 226 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 3 3 5 5 1 4 0 6 1 1 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 7 2 7 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 2 2 5 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 0 3 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 3 A K 0 0 146 0, 0.0 2,-0.1 0, 0.0 76,-0.1 0.000 360.0 360.0 360.0 -31.0 -8.0 -13.6 42.1 2 4 A Q - 0 0 149 74,-0.1 2,-0.2 1,-0.1 3,-0.1 -0.404 360.0-119.0 -70.4 147.5 -8.9 -10.4 40.2 3 5 A L - 0 0 49 1,-0.1 -1,-0.1 -2,-0.1 72,-0.0 -0.559 50.9 -77.0 -77.0 152.9 -11.9 -10.2 37.9 4 6 A I - 0 0 20 -2,-0.2 185,-0.4 185,-0.2 2,-0.2 -0.191 53.1-117.8 -51.0 139.3 -11.1 -9.4 34.3 5 7 A E + 0 0 122 -3,-0.1 2,-0.3 183,-0.1 -1,-0.1 -0.519 45.4 152.5 -79.5 150.2 -10.3 -5.7 33.8 6 8 A F - 0 0 34 -2,-0.2 2,-0.6 391,-0.1 390,-0.1 -0.959 49.7 -85.8-165.4 167.5 -12.5 -3.6 31.5 7 9 A V - 0 0 63 388,-0.4 387,-0.5 -2,-0.3 388,-0.2 -0.769 46.5-144.1 -90.3 124.0 -13.6 0.1 31.1 8 10 A R - 0 0 140 -2,-0.6 2,-0.1 386,-0.1 180,-0.0 -0.491 14.2-111.7 -85.2 152.7 -16.6 0.9 33.3 9 11 A W - 0 0 20 -2,-0.2 -1,-0.1 1,-0.1 385,-0.0 -0.430 51.8 -89.0 -63.8 152.8 -19.5 3.2 32.6 10 12 A S >> - 0 0 43 1,-0.1 4,-2.5 -2,-0.1 3,-0.6 -0.397 37.3-114.8 -62.6 147.9 -19.4 6.3 34.8 11 13 A P H 3> S+ 0 0 114 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.843 116.7 58.5 -54.8 -34.1 -21.3 5.6 38.1 12 14 A E H 3> S+ 0 0 154 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.892 108.3 41.9 -63.3 -43.8 -23.9 8.3 37.0 13 15 A R H <> S+ 0 0 15 -3,-0.6 4,-2.9 2,-0.2 5,-0.2 0.920 113.0 54.7 -70.2 -42.3 -24.7 6.4 33.8 14 16 A A H X S+ 0 0 11 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.927 109.5 47.0 -56.8 -46.8 -24.8 3.1 35.6 15 17 A Q H X S+ 0 0 123 -4,-2.6 4,-3.2 -5,-0.2 -1,-0.2 0.936 111.1 51.9 -59.5 -44.8 -27.3 4.4 38.1 16 18 A H H X S+ 0 0 77 -4,-1.9 4,-2.3 1,-0.2 6,-0.2 0.933 108.9 50.2 -58.1 -44.8 -29.4 5.9 35.3 17 19 A Y H <>S+ 0 0 3 -4,-2.9 6,-1.9 1,-0.2 5,-1.6 0.799 112.7 46.4 -67.8 -28.5 -29.5 2.6 33.5 18 20 A R H ><5S+ 0 0 78 -4,-1.7 3,-1.3 -5,-0.2 -1,-0.2 0.915 110.8 53.5 -72.9 -45.0 -30.6 0.8 36.7 19 21 A N H 3<5S+ 0 0 108 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.842 108.5 49.1 -56.3 -38.1 -33.2 3.5 37.3 20 22 A K T 3<5S- 0 0 91 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.593 116.0-115.3 -78.3 -11.6 -34.6 3.0 33.9 21 23 A G T < 5S+ 0 0 37 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.573 84.8 117.4 86.0 10.0 -34.8 -0.8 34.4 22 24 A Y S - 0 0 34 0, 0.0 3,-2.1 0, 0.0 4,-0.2 -0.348 32.2-109.3 -68.9 160.0 -26.4 -13.0 35.2 28 30 A L T > S+ 0 0 0 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.743 115.7 75.5 -59.4 -24.5 -26.9 -14.0 31.6 29 31 A T T >> S+ 0 0 10 1,-0.3 4,-2.7 2,-0.2 3,-0.8 0.677 70.8 88.9 -62.6 -16.2 -27.8 -17.5 32.9 30 32 A R H <> S+ 0 0 29 -3,-2.1 4,-2.9 1,-0.2 5,-0.4 0.862 78.4 62.3 -42.1 -42.6 -31.1 -15.7 33.9 31 33 A I H <> S+ 0 0 3 -3,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.907 111.2 35.2 -57.2 -45.3 -32.4 -16.7 30.5 32 34 A L H <> S+ 0 0 0 -3,-0.8 4,-3.1 -4,-0.3 5,-0.3 0.937 115.4 54.7 -72.0 -51.4 -32.0 -20.4 31.3 33 35 A T H X S+ 0 0 60 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.932 113.4 41.9 -49.6 -53.1 -33.0 -20.3 34.9 34 36 A V H X S+ 0 0 57 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.886 113.2 53.1 -65.8 -40.8 -36.2 -18.5 34.2 35 37 A G H X S+ 0 0 2 -4,-1.5 4,-3.1 -5,-0.4 -1,-0.2 0.923 107.8 50.8 -60.2 -44.7 -37.0 -20.8 31.2 36 38 A V H < S+ 0 0 26 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.912 110.4 50.5 -58.7 -44.2 -36.5 -23.9 33.2 37 39 A Q H < S+ 0 0 149 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.860 121.4 32.6 -59.9 -37.6 -38.9 -22.5 35.9 38 40 A S H < S+ 0 0 85 -4,-1.9 -2,-0.2 1,-0.2 -3,-0.2 0.883 139.4 2.7 -90.8 -44.3 -41.6 -21.7 33.3 39 41 A H >< + 0 0 50 -4,-3.1 3,-1.3 -5,-0.2 15,-0.4 -0.487 64.4 168.5-150.0 65.8 -41.4 -24.3 30.5 40 42 A P T 3 S+ 0 0 38 0, 0.0 15,-3.0 0, 0.0 16,-0.4 0.797 81.1 42.3 -53.6 -37.0 -38.7 -26.9 31.4 41 43 A H T 3 S+ 0 0 144 12,-0.2 2,-0.1 13,-0.2 -5,-0.1 0.436 85.4 107.6-100.0 -1.5 -39.8 -29.2 28.6 42 44 A S S < S- 0 0 45 -3,-1.3 12,-1.7 -7,-0.2 2,-0.2 -0.476 83.4 -92.3 -73.6 151.8 -40.4 -26.9 25.8 43 45 A L E +A 53 0A 41 10,-0.2 10,-0.3 1,-0.2 3,-0.1 -0.459 43.9 171.2 -70.9 133.4 -37.7 -27.1 23.1 44 46 A A E + 0 0 0 8,-3.3 213,-2.7 1,-0.3 2,-0.4 0.748 68.6 22.1-107.5 -40.0 -34.8 -24.7 23.3 45 47 A I E -Ab 52 257A 1 7,-2.2 7,-3.3 211,-0.2 2,-0.5 -0.991 54.2-167.9-137.7 130.7 -32.5 -26.0 20.6 46 48 A I E +Ab 51 258A 1 211,-3.1 213,-3.0 -2,-0.4 2,-0.4 -0.980 16.9 170.4-110.9 124.3 -33.1 -28.1 17.5 47 49 A C E > -A 50 0A 12 3,-1.8 3,-2.7 -2,-0.5 2,-0.1 -0.943 60.6 -57.8-138.3 112.6 -29.9 -29.4 15.9 48 50 A G T 3 S- 0 0 47 -2,-0.4 211,-0.0 211,-0.4 38,-0.0 -0.356 123.6 -16.7 51.4-117.6 -30.1 -32.0 13.1 49 51 A E T 3 S+ 0 0 142 -2,-0.1 -1,-0.3 -3,-0.1 2,-0.1 0.597 119.4 100.4 -87.6 -14.8 -32.0 -34.9 14.7 50 52 A R E < -A 47 0A 100 -3,-2.7 -3,-1.8 2,-0.0 2,-0.4 -0.401 50.4-167.3 -77.2 149.6 -31.4 -33.6 18.3 51 53 A Q E -A 46 0A 110 -5,-0.2 2,-0.6 -2,-0.1 -5,-0.2 -0.957 4.2-166.1-134.6 115.6 -34.0 -31.7 20.4 52 54 A L E -A 45 0A 19 -7,-3.3 -8,-3.3 -2,-0.4 -7,-2.2 -0.912 8.2-152.5-105.0 118.9 -32.8 -30.0 23.6 53 55 A S E > -A 43 0A 8 -2,-0.6 4,-2.5 -10,-0.3 -10,-0.2 -0.222 33.2-102.6 -71.8 171.5 -35.5 -28.8 26.1 54 56 A Y H > S+ 0 0 0 -12,-1.7 4,-2.6 -15,-0.4 -18,-0.2 0.938 123.4 49.2 -60.0 -46.4 -34.8 -25.9 28.4 55 57 A I H > S+ 0 0 35 -15,-3.0 4,-3.1 2,-0.2 5,-0.2 0.888 111.1 50.8 -66.2 -34.3 -34.2 -28.2 31.4 56 58 A E H > S+ 0 0 75 -16,-0.4 4,-3.0 2,-0.2 5,-0.3 0.961 110.1 47.8 -65.0 -52.0 -31.8 -30.4 29.3 57 59 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 5,-0.2 0.906 114.5 49.6 -50.9 -42.6 -29.8 -27.3 28.2 58 60 A D H X S+ 0 0 34 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.962 113.6 43.3 -64.9 -50.5 -29.8 -26.3 31.8 59 61 A R H X S+ 0 0 127 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.904 113.9 50.3 -58.8 -46.9 -28.7 -29.7 33.2 60 62 A L H X S+ 0 0 42 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.873 112.5 45.5 -65.8 -38.7 -26.0 -30.3 30.5 61 63 A S H X S+ 0 0 0 -4,-1.9 4,-1.8 -5,-0.3 -1,-0.2 0.828 111.7 52.7 -76.8 -30.5 -24.4 -26.8 31.0 62 64 A T H X S+ 0 0 48 -4,-2.1 4,-2.9 -5,-0.2 5,-0.2 0.939 107.3 54.2 -62.9 -44.8 -24.5 -27.3 34.8 63 65 A N H X S+ 0 0 28 -4,-2.7 4,-1.9 1,-0.2 112,-0.2 0.927 110.7 43.7 -52.0 -52.4 -22.7 -30.7 34.3 64 66 A L H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.872 111.8 55.2 -66.3 -35.5 -19.9 -29.1 32.4 65 67 A A H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 5,-0.2 0.943 107.0 49.0 -62.5 -48.3 -19.7 -26.2 34.8 66 68 A T H X S+ 0 0 27 -4,-2.9 4,-2.7 1,-0.2 113,-0.3 0.900 110.0 52.4 -58.3 -40.6 -19.3 -28.5 37.8 67 69 A R H X S+ 0 0 35 -4,-1.9 4,-0.9 103,-0.2 -1,-0.2 0.852 111.6 46.1 -64.8 -34.2 -16.5 -30.4 35.9 68 70 A L H <>S+ 0 0 0 -4,-1.8 5,-2.5 -3,-0.2 -2,-0.2 0.886 112.8 48.6 -76.4 -38.9 -14.7 -27.2 35.2 69 71 A A H ><5S+ 0 0 5 -4,-2.6 3,-2.6 1,-0.2 -2,-0.2 0.920 106.4 57.6 -64.4 -43.0 -15.0 -25.9 38.8 70 72 A E H 3<5S+ 0 0 49 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.832 105.2 51.9 -56.0 -33.2 -13.8 -29.3 40.1 71 73 A K T 3<5S- 0 0 88 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.393 125.9-105.4 -84.2 3.1 -10.7 -28.7 38.0 72 74 A G T < 5S+ 0 0 56 -3,-2.6 2,-0.5 1,-0.3 -3,-0.2 0.663 72.3 142.2 84.3 17.0 -10.3 -25.2 39.6 73 75 A L < + 0 0 5 -5,-2.5 -1,-0.3 -6,-0.1 2,-0.2 -0.788 29.1 97.2 -91.2 131.9 -11.4 -23.1 36.7 74 76 A G > + 0 0 14 -2,-0.5 3,-2.5 26,-0.1 28,-0.3 -0.830 59.0 18.5-175.0-146.3 -13.5 -20.1 37.8 75 77 A K T 3 S+ 0 0 84 1,-0.3 26,-0.1 24,-0.2 3,-0.1 -0.201 122.0 21.3 -58.8 132.3 -13.6 -16.4 38.5 76 78 A G T 3 S+ 0 0 18 24,-0.5 -1,-0.3 1,-0.4 2,-0.2 0.119 104.4 108.1 93.0 -18.3 -10.6 -14.5 37.2 77 79 A D < - 0 0 21 -3,-2.5 25,-2.0 23,-0.3 -1,-0.4 -0.548 53.9-154.3 -86.8 157.2 -10.0 -17.2 34.7 78 80 A T E -i 102 0B 4 45,-0.3 47,-1.9 23,-0.2 48,-0.9 -0.833 4.1-158.1-124.9 168.0 -10.6 -17.0 30.9 79 81 A A E -ij 103 126B 0 23,-2.0 25,-2.8 -2,-0.3 2,-0.5 -0.984 11.7-144.8-145.2 151.6 -11.4 -19.4 28.1 80 82 A L E -ij 104 127B 0 46,-2.2 48,-2.5 -2,-0.3 2,-0.4 -0.986 21.7-174.5-119.0 121.5 -11.2 -19.7 24.3 81 83 A V E +ij 105 128B 0 23,-2.7 25,-2.8 -2,-0.5 2,-0.4 -0.963 11.6 176.6-120.0 132.6 -13.9 -21.6 22.6 82 84 A Q + 0 0 1 46,-2.7 48,-0.2 -2,-0.4 25,-0.1 -0.822 21.2 149.0-135.7 97.9 -14.1 -22.4 18.9 83 85 A L - 0 0 3 23,-0.5 25,-0.4 -2,-0.4 153,-0.1 -0.929 40.0-119.7-128.9 152.8 -17.1 -24.6 17.9 84 86 A P - 0 0 28 0, 0.0 2,-2.3 0, 0.0 5,-0.2 -0.067 58.9 -64.4 -75.8-177.3 -19.3 -24.9 14.7 85 87 A N S S+ 0 0 18 176,-0.2 2,-0.3 148,-0.1 147,-0.1 -0.436 92.0 123.2 -73.3 73.4 -23.1 -24.2 14.6 86 88 A V S >> S- 0 0 31 -2,-2.3 3,-2.1 173,-0.1 4,-0.5 -0.875 77.8-103.4-131.2 162.2 -24.1 -27.1 16.9 87 89 A A H >> S+ 0 0 1 -2,-0.3 4,-1.6 1,-0.3 3,-1.1 0.824 114.5 70.1 -55.3 -32.5 -26.0 -27.4 20.2 88 90 A E H 3> S+ 0 0 14 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.755 85.8 68.2 -57.7 -26.1 -22.7 -27.8 22.1 89 91 A F H <> S+ 0 0 1 -3,-2.1 4,-1.9 -5,-0.2 -1,-0.3 0.936 106.2 38.7 -59.0 -42.5 -21.9 -24.2 21.3 90 92 A Y H S+ 0 0 0 -4,-2.9 5,-2.1 1,-0.2 4,-0.9 0.871 113.1 51.8 -67.9 -35.2 -18.8 -20.9 31.2 97 99 A L H <5S+ 0 0 4 -4,-2.2 3,-0.3 -5,-0.2 87,-0.3 0.895 111.5 47.9 -62.1 -40.7 -21.3 -18.3 32.3 98 100 A K H <5S+ 0 0 18 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.876 112.7 48.5 -67.4 -37.3 -22.4 -20.5 35.1 99 101 A A H <5S- 0 0 1 -4,-2.1 83,-0.4 -5,-0.1 -24,-0.2 0.576 110.9-117.9 -81.7 -12.8 -18.8 -21.2 36.2 100 102 A G T <5 + 0 0 2 -4,-0.9 2,-0.6 -3,-0.3 -24,-0.5 0.735 64.9 145.1 79.0 21.3 -17.8 -17.5 36.1 101 103 A V < - 0 0 3 -5,-2.1 2,-0.6 -6,-0.2 -1,-0.3 -0.851 50.4-131.6 -92.6 121.9 -15.2 -18.2 33.4 102 104 A V E -i 78 0B 2 -25,-2.0 -23,-2.0 -2,-0.6 2,-0.4 -0.625 31.4-157.8 -75.9 115.3 -14.9 -15.2 31.0 103 105 A V E -ik 79 191B 0 87,-0.9 89,-3.0 -2,-0.6 2,-0.5 -0.774 21.2-159.3-105.2 139.8 -15.1 -16.7 27.5 104 106 A L E -ik 80 192B 0 -25,-2.8 -23,-2.7 -2,-0.4 2,-0.8 -0.973 17.0-152.8-104.4 121.0 -13.9 -15.5 24.1 105 107 A N E -i 81 0B 9 87,-0.8 -23,-0.2 -2,-0.5 2,-0.2 -0.876 11.0-156.3 -94.5 109.5 -15.9 -17.4 21.4 106 108 A A - 0 0 0 -25,-2.8 -23,-0.5 -2,-0.8 2,-0.3 -0.532 26.2-103.5 -77.0 151.4 -13.7 -17.5 18.3 107 109 A L > - 0 0 39 -2,-0.2 3,-2.4 1,-0.1 -1,-0.1 -0.575 23.8-127.2 -68.7 138.4 -15.4 -17.9 14.9 108 110 A Y T 3 S+ 0 0 67 -25,-0.4 -1,-0.1 1,-0.3 -26,-0.1 0.750 112.3 60.5 -57.4 -25.0 -15.1 -21.4 13.6 109 111 A S T 3 S+ 0 0 98 24,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.455 84.0 106.4 -82.0 -2.9 -13.7 -19.8 10.4 110 112 A H < - 0 0 15 -3,-2.4 2,-0.2 1,-0.1 -4,-0.0 -0.435 60.8-146.0 -73.2 154.1 -10.9 -18.3 12.5 111 113 A R >> - 0 0 106 -2,-0.1 4,-2.7 23,-0.1 3,-0.7 -0.568 32.9 -84.0-117.3-179.5 -7.4 -19.8 12.0 112 114 A Q H 3> S+ 0 0 52 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.784 124.0 61.2 -56.9 -26.4 -4.3 -20.4 14.1 113 115 A Y H 3> S+ 0 0 36 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.928 111.3 35.6 -68.1 -45.2 -3.2 -16.9 13.5 114 116 A E H <> S+ 0 0 46 -3,-0.7 4,-2.6 2,-0.2 -2,-0.2 0.901 116.3 54.3 -71.7 -45.6 -6.2 -15.3 15.1 115 117 A L H X S+ 0 0 1 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.863 107.2 53.1 -55.1 -38.5 -6.4 -18.0 17.8 116 118 A N H X S+ 0 0 45 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.914 109.1 47.4 -64.2 -45.5 -2.8 -17.2 18.6 117 119 A A H X S+ 0 0 16 -4,-1.4 4,-1.4 1,-0.2 -2,-0.2 0.885 112.7 49.7 -63.8 -40.6 -3.5 -13.5 19.1 118 120 A F H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 5,-0.3 0.920 109.9 51.0 -64.1 -44.8 -6.5 -14.3 21.2 119 121 A I H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.894 109.1 50.4 -62.7 -40.7 -4.5 -16.7 23.4 120 122 A K H < S+ 0 0 116 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.830 112.3 49.1 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