==== 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 3U16 . COMPND 2 MOLECULE: PEPTIDE ARYLATION ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR A.M.GULICK,E.J.DRAKE,C.C.ALDRICH,J.NERES . 870 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33922.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 593 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 86 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 90 10.3 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 . 2 0.2 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 11.1 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 4 4 5 1 4 0 6 0 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 8 2 6 4 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 3 4 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 0 0 0 0 2 0 2 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 0 138 0, 0.0 2,-0.4 0, 0.0 75,-0.1 0.000 360.0 360.0 360.0 1.4 -9.1 -14.1 42.2 2 4 A Q - 0 0 133 74,-0.1 3,-0.1 73,-0.1 2,-0.1 -0.706 360.0-123.0 -83.3 132.9 -9.2 -10.8 40.4 3 5 A L - 0 0 46 -2,-0.4 -1,-0.0 1,-0.1 72,-0.0 -0.370 41.4 -80.3 -69.2 153.4 -12.1 -10.4 37.9 4 6 A I - 0 0 19 185,-0.2 185,-0.4 73,-0.1 2,-0.2 -0.263 52.5-119.5 -52.3 137.4 -11.3 -9.6 34.3 5 7 A E + 0 0 116 -3,-0.1 2,-0.3 183,-0.1 -1,-0.1 -0.545 43.4 152.1 -84.4 150.5 -10.6 -5.9 33.8 6 8 A F - 0 0 34 -2,-0.2 2,-0.5 391,-0.1 390,-0.1 -0.957 49.9 -85.1-166.2 166.1 -12.7 -3.7 31.5 7 9 A V - 0 0 66 388,-0.4 387,-0.5 -2,-0.3 388,-0.2 -0.750 47.3-143.8 -87.8 126.3 -13.7 -0.1 31.2 8 10 A R - 0 0 133 -2,-0.5 2,-0.1 386,-0.1 180,-0.0 -0.482 14.2-109.7 -87.2 156.9 -16.8 0.8 33.3 9 11 A W - 0 0 21 -2,-0.1 -1,-0.1 1,-0.1 385,-0.0 -0.467 51.1 -89.6 -66.8 152.0 -19.7 3.1 32.6 10 12 A S > - 0 0 42 -2,-0.1 4,-2.5 1,-0.1 3,-0.4 -0.358 37.3-115.2 -59.7 149.4 -19.7 6.3 34.8 11 13 A P H > S+ 0 0 112 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.846 116.7 57.9 -57.8 -35.1 -21.6 5.7 38.1 12 14 A E H > S+ 0 0 160 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.892 108.7 43.8 -63.1 -41.5 -24.1 8.3 37.0 13 15 A R H > S+ 0 0 23 -3,-0.4 4,-2.7 2,-0.2 5,-0.2 0.933 111.9 53.1 -70.0 -44.6 -24.9 6.3 33.8 14 16 A A H X S+ 0 0 13 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.928 110.1 48.2 -54.8 -47.4 -25.0 3.0 35.6 15 17 A Q H X S+ 0 0 123 -4,-2.5 4,-3.1 1,-0.2 -1,-0.2 0.931 111.3 50.5 -59.4 -45.4 -27.5 4.4 38.1 16 18 A H H X S+ 0 0 72 -4,-1.8 4,-2.3 1,-0.2 6,-0.2 0.909 108.3 51.7 -61.0 -41.2 -29.7 5.8 35.4 17 19 A Y H <>S+ 0 0 4 -4,-2.7 6,-1.7 1,-0.2 5,-1.4 0.832 112.8 46.0 -69.6 -28.2 -29.7 2.5 33.5 18 20 A R H ><5S+ 0 0 78 -4,-1.8 3,-1.4 -5,-0.2 -2,-0.2 0.923 110.3 53.1 -73.2 -46.5 -30.9 0.8 36.7 19 21 A N H 3<5S+ 0 0 112 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.859 109.2 50.2 -55.1 -38.7 -33.5 3.4 37.4 20 22 A K T 3<5S- 0 0 96 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.618 116.2-115.9 -76.4 -12.3 -34.9 3.0 33.8 21 23 A G T < 5S+ 0 0 37 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.497 84.7 116.2 89.2 3.0 -35.0 -0.8 34.3 22 24 A Y S - 0 0 32 0, 0.0 3,-2.3 0, 0.0 4,-0.2 -0.353 32.8-109.1 -69.5 159.8 -26.6 -13.1 35.2 28 30 A L T > S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 4,-0.3 0.731 115.7 74.7 -60.7 -21.2 -27.2 -14.1 31.6 29 31 A T T >> S+ 0 0 12 1,-0.3 4,-2.8 2,-0.2 3,-1.0 0.692 71.2 88.2 -66.1 -17.3 -28.2 -17.6 32.9 30 32 A R H <> S+ 0 0 31 -3,-2.3 4,-2.9 1,-0.2 5,-0.3 0.864 79.9 61.7 -41.1 -42.5 -31.4 -15.8 34.0 31 33 A I H <> S+ 0 0 3 -3,-1.5 4,-1.4 -4,-0.2 -1,-0.2 0.892 111.2 35.5 -57.9 -42.7 -32.7 -16.7 30.5 32 34 A L H <> S+ 0 0 1 -3,-1.0 4,-2.9 -4,-0.3 5,-0.2 0.913 115.8 54.1 -77.8 -47.5 -32.4 -20.4 31.1 33 35 A T H X S+ 0 0 59 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.921 112.4 44.0 -54.2 -48.4 -33.3 -20.4 34.8 34 36 A V H X S+ 0 0 56 -4,-2.9 4,-2.4 -5,-0.2 5,-0.2 0.912 112.3 52.7 -67.2 -41.8 -36.6 -18.6 34.1 35 37 A G H X S+ 0 0 2 -4,-1.4 4,-3.2 -5,-0.3 -2,-0.2 0.925 108.2 50.4 -59.4 -46.4 -37.4 -20.8 31.1 36 38 A V H < S+ 0 0 26 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.904 111.4 49.8 -57.9 -42.7 -36.9 -23.9 33.2 37 39 A Q H < S+ 0 0 144 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.913 121.2 32.7 -60.1 -43.9 -39.2 -22.5 35.9 38 40 A S H < S+ 0 0 85 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.850 140.3 1.2 -87.1 -38.0 -42.0 -21.6 33.4 39 41 A H >< + 0 0 44 -4,-3.2 3,-1.7 -5,-0.2 15,-0.4 -0.399 63.0 169.7-154.6 64.4 -41.8 -24.2 30.6 40 42 A P T 3 S+ 0 0 36 0, 0.0 15,-2.7 0, 0.0 14,-0.4 0.772 81.0 46.9 -55.9 -30.2 -39.1 -26.8 31.4 41 43 A H T 3 S+ 0 0 147 12,-0.2 2,-0.1 13,-0.2 -5,-0.1 0.456 82.1 110.1-100.2 0.1 -40.3 -29.2 28.6 42 44 A S S < S- 0 0 49 -3,-1.7 12,-1.6 -7,-0.2 2,-0.2 -0.434 82.3 -96.8 -64.4 149.1 -40.7 -26.7 25.7 43 45 A L E +A 53 0A 43 10,-0.2 10,-0.3 1,-0.2 3,-0.1 -0.503 43.6 172.8 -70.0 133.8 -38.1 -27.1 23.0 44 46 A A E + 0 0 0 8,-3.1 213,-2.8 1,-0.3 2,-0.4 0.730 68.0 22.0-108.8 -41.3 -35.2 -24.8 23.3 45 47 A I E -Ab 52 257A 1 7,-2.4 7,-3.2 211,-0.2 2,-0.5 -0.990 54.4-169.6-136.5 131.2 -32.9 -26.1 20.6 46 48 A I E +Ab 51 258A 2 211,-3.2 213,-2.9 -2,-0.4 2,-0.4 -0.982 17.0 170.1-111.1 125.0 -33.5 -28.2 17.5 47 49 A C E > -A 50 0A 11 3,-2.1 3,-2.9 -2,-0.5 2,-0.1 -0.924 60.1 -57.5-139.7 111.5 -30.3 -29.5 15.9 48 50 A G T 3 S- 0 0 48 211,-0.4 -1,-0.0 -2,-0.4 211,-0.0 -0.386 124.2 -15.6 53.3-120.0 -30.4 -32.1 13.1 49 51 A E T 3 S+ 0 0 143 -2,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.538 118.7 100.8 -86.0 -8.0 -32.3 -35.0 14.7 50 52 A R E < -A 47 0A 99 -3,-2.9 -3,-2.1 2,-0.0 2,-0.4 -0.512 49.7-167.4 -89.2 146.8 -31.9 -33.7 18.3 51 53 A Q E -A 46 0A 118 -5,-0.2 2,-0.6 -2,-0.2 -5,-0.2 -0.946 6.3-169.2-131.9 107.6 -34.5 -31.9 20.4 52 54 A L E -A 45 0A 25 -7,-3.2 -8,-3.1 -2,-0.4 -7,-2.4 -0.896 9.3-151.5-102.0 122.7 -33.3 -30.2 23.6 53 55 A S E > -A 43 0A 8 -2,-0.6 4,-2.3 -10,-0.3 -10,-0.2 -0.219 32.9-101.7 -75.5 173.4 -35.9 -28.9 26.0 54 56 A Y H > S+ 0 0 0 -12,-1.6 4,-2.5 -14,-0.4 -18,-0.2 0.945 123.9 48.7 -62.7 -46.1 -35.2 -26.0 28.4 55 57 A I H > S+ 0 0 35 -15,-2.7 4,-3.0 2,-0.2 -1,-0.2 0.861 110.6 50.8 -66.2 -33.1 -34.6 -28.3 31.3 56 58 A E H > S+ 0 0 73 -16,-0.4 4,-3.1 2,-0.2 5,-0.3 0.945 110.1 49.3 -65.0 -48.2 -32.2 -30.5 29.3 57 59 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 5,-0.2 0.905 113.7 48.4 -53.4 -42.2 -30.3 -27.5 28.2 58 60 A D H X S+ 0 0 34 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.956 113.4 45.4 -66.1 -49.9 -30.2 -26.5 31.9 59 61 A R H X S+ 0 0 135 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.915 113.9 48.5 -57.0 -48.5 -29.1 -29.9 33.1 60 62 A L H X S+ 0 0 38 -4,-3.1 4,-2.0 2,-0.2 -1,-0.2 0.897 112.5 46.2 -65.7 -41.9 -26.4 -30.4 30.5 61 63 A S H X S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.872 111.9 53.2 -71.3 -32.6 -24.8 -27.0 31.0 62 64 A T H X S+ 0 0 49 -4,-2.2 4,-2.9 -5,-0.2 -2,-0.2 0.946 106.7 52.8 -61.7 -45.4 -24.9 -27.6 34.7 63 65 A N H X S+ 0 0 29 -4,-2.6 4,-2.0 1,-0.2 112,-0.3 0.930 111.7 44.7 -54.1 -51.1 -23.1 -30.9 34.3 64 66 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.879 111.2 54.2 -64.8 -38.1 -20.3 -29.3 32.3 65 67 A A H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.945 107.5 49.8 -61.1 -47.2 -20.1 -26.4 34.8 66 68 A T H X S+ 0 0 31 -4,-2.9 4,-2.5 1,-0.2 113,-0.2 0.903 110.2 51.7 -59.7 -39.0 -19.7 -28.8 37.7 67 69 A R H X S+ 0 0 34 -4,-2.0 4,-1.0 103,-0.3 -1,-0.2 0.899 111.7 45.6 -63.7 -40.7 -16.9 -30.6 35.8 68 70 A L H <>S+ 0 0 0 -4,-2.2 5,-2.1 2,-0.2 3,-0.4 0.917 113.4 49.0 -69.6 -42.1 -15.0 -27.3 35.1 69 71 A A H ><5S+ 0 0 5 -4,-2.7 3,-2.7 1,-0.2 -2,-0.2 0.904 104.9 59.0 -61.9 -42.4 -15.4 -26.1 38.6 70 72 A E H 3<5S+ 0 0 45 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.817 104.9 51.7 -57.4 -30.7 -14.2 -29.5 39.9 71 73 A K T 3<5S- 0 0 94 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.318 124.2-106.0 -89.8 8.3 -11.0 -28.8 38.0 72 74 A G T < 5S+ 0 0 55 -3,-2.7 2,-0.5 1,-0.3 -3,-0.2 0.639 72.2 141.0 79.4 14.2 -10.6 -25.4 39.6 73 75 A L < + 0 0 6 -5,-2.1 -1,-0.3 4,-0.0 2,-0.2 -0.780 32.0 99.5 -86.6 130.0 -11.7 -23.3 36.6 74 76 A G > + 0 0 15 -2,-0.5 3,-2.6 26,-0.1 28,-0.3 -0.805 58.6 17.4-171.8-144.9 -13.7 -20.3 37.7 75 77 A K T 3 S+ 0 0 84 1,-0.3 26,-0.1 -2,-0.2 -1,-0.1 -0.220 122.7 21.8 -58.6 131.2 -13.9 -16.6 38.6 76 78 A G T 3 S+ 0 0 20 24,-0.5 -1,-0.3 1,-0.4 2,-0.2 0.081 104.0 106.9 96.0 -21.3 -10.9 -14.8 37.2 77 79 A D < - 0 0 22 -3,-2.6 25,-2.2 23,-0.2 -1,-0.4 -0.517 53.5-154.3 -88.7 159.7 -10.3 -17.5 34.6 78 80 A T E -i 102 0B 5 45,-0.3 47,-1.9 23,-0.2 48,-0.9 -0.831 3.3-156.8-127.6 167.6 -11.0 -17.2 30.8 79 81 A A E -ij 103 126B 0 23,-1.9 25,-2.7 -2,-0.3 2,-0.5 -0.990 11.5-143.3-145.4 147.5 -11.7 -19.7 28.0 80 82 A L E -ij 104 127B 1 46,-2.4 48,-2.4 -2,-0.3 2,-0.4 -0.976 23.0-173.9-113.1 123.6 -11.5 -19.9 24.3 81 83 A V E +ij 105 128B 1 23,-2.6 25,-2.5 -2,-0.5 2,-0.4 -0.970 12.3 176.9-120.4 131.9 -14.3 -21.8 22.5 82 84 A Q + 0 0 2 46,-2.7 48,-0.2 -2,-0.4 25,-0.1 -0.844 21.2 147.6-134.3 101.3 -14.5 -22.6 18.8 83 85 A L - 0 0 2 23,-0.5 25,-0.3 -2,-0.4 153,-0.1 -0.947 39.6-122.3-133.1 151.5 -17.5 -24.7 17.7 84 86 A P - 0 0 27 0, 0.0 2,-2.2 0, 0.0 5,-0.2 -0.053 59.0 -61.2 -79.9-171.9 -19.7 -24.9 14.6 85 87 A N S S+ 0 0 19 176,-0.3 2,-0.3 148,-0.1 147,-0.1 -0.436 91.9 120.9 -76.3 73.0 -23.4 -24.3 14.5 86 88 A V S >> S- 0 0 34 -2,-2.2 3,-1.9 173,-0.1 4,-0.6 -0.876 78.0-101.9-133.0 162.9 -24.5 -27.1 16.8 87 89 A A H >> S+ 0 0 2 -2,-0.3 4,-1.8 1,-0.3 3,-0.9 0.820 114.2 69.4 -53.6 -34.0 -26.4 -27.5 20.1 88 90 A E H 3> S+ 0 0 11 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.783 86.4 68.2 -59.0 -27.6 -23.1 -27.9 22.0 89 91 A F H <> S+ 0 0 2 -3,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.947 106.7 38.3 -54.3 -46.2 -22.3 -24.3 21.3 90 92 A Y H S+ 0 0 0 -4,-2.6 5,-1.9 2,-0.2 4,-1.1 0.887 112.6 51.2 -71.1 -37.5 -19.2 -21.1 31.2 97 99 A L H ><5S+ 0 0 4 -4,-2.3 3,-0.5 -5,-0.2 87,-0.3 0.927 112.8 47.2 -58.5 -45.5 -21.7 -18.4 32.2 98 100 A K H 3<5S+ 0 0 19 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.875 113.2 48.4 -63.1 -37.1 -22.8 -20.6 35.1 99 101 A A H 3<5S- 0 0 2 -4,-2.0 83,-0.4 -5,-0.2 -24,-0.2 0.572 110.4-116.7 -85.3 -12.2 -19.2 -21.3 36.1 100 102 A G T <<5 + 0 0 2 -4,-1.1 2,-0.5 -3,-0.5 -24,-0.5 0.665 65.5 143.7 83.2 17.0 -18.0 -17.7 36.1 101 103 A V < - 0 0 3 -5,-1.9 2,-0.6 -6,-0.2 -1,-0.3 -0.806 51.1-131.1 -91.9 124.3 -15.5 -18.3 33.4 102 104 A V E -i 78 0B 3 -25,-2.2 -23,-1.9 -2,-0.5 2,-0.4 -0.648 32.2-156.9 -77.5 117.8 -15.2 -15.4 30.9 103 105 A V E -ik 79 191B 0 87,-0.9 89,-2.8 -2,-0.6 2,-0.6 -0.782 21.4-159.8-109.5 139.0 -15.4 -16.9 27.4 104 106 A L E -ik 80 192B 0 -25,-2.7 -23,-2.6 -2,-0.4 2,-0.9 -0.976 16.0-153.4-107.3 117.8 -14.3 -15.7 24.0 105 107 A N E -i 81 0B 8 87,-0.8 -23,-0.2 -2,-0.6 2,-0.1 -0.851 12.0-156.3 -92.6 105.1 -16.3 -17.5 21.3 106 108 A A - 0 0 0 -25,-2.5 -23,-0.5 -2,-0.9 2,-0.2 -0.480 25.7-103.4 -72.2 151.0 -14.1 -17.6 18.2 107 109 A L > - 0 0 38 -2,-0.1 3,-1.8 1,-0.1 -1,-0.1 -0.522 23.5-125.6 -67.5 143.8 -15.8 -18.0 14.8 108 110 A Y T 3 S+ 0 0 69 -25,-0.3 -1,-0.1 1,-0.3 -26,-0.0 0.762 112.6 61.2 -60.3 -24.8 -15.5 -21.5 13.4 109 111 A S T 3 S+ 0 0 93 24,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.500 83.1 105.7 -80.5 -5.6 -14.0 -19.8 10.3 110 112 A H < - 0 0 16 -3,-1.8 2,-0.2 1,-0.1 -4,-0.0 -0.409 57.4-154.8 -73.6 153.8 -11.1 -18.5 12.4 111 113 A R > - 0 0 55 -2,-0.1 4,-2.8 23,-0.1 3,-0.5 -0.541 37.2 -74.8-121.0-173.1 -7.7 -20.1 12.0 112 114 A Q H > S+ 0 0 62 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.861 125.5 58.8 -53.4 -36.7 -4.5 -20.7 13.9 113 115 A Y H > S+ 0 0 53 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.927 112.6 36.4 -61.7 -46.6 -3.5 -17.1 13.3 114 116 A E H > S+ 0 0 49 -3,-0.5 4,-2.3 2,-0.2 -2,-0.2 0.916 116.4 54.2 -67.8 -46.3 -6.6 -15.6 15.0 115 117 A L H X S+ 0 0 2 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.905 107.1 51.5 -56.6 -43.3 -6.7 -18.3 17.6 116 118 A N H X S+ 0 0 41 -4,-2.8 4,-2.3 -5,-0.2 -1,-0.2 0.902 109.1 50.0 -60.8 -44.0 -3.0 -17.6 18.6 117 119 A A H X S+ 0 0 17 -4,-1.4 4,-1.3 -5,-0.2 -1,-0.2 0.876 111.9 48.4 -62.3 -40.0 -3.8 -13.9 19.0 118 120 A F H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 3,-0.4 0.939 111.0 49.6 -65.6 -47.5 -6.8 -14.6 21.2 119 121 A I H X S+ 0 0 1 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.900 109.8 52.1 -60.2 -40.1 -4.8 -17.1 23.4 120 122 A K H < S+ 0 0 99 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.816 113.1 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