==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 30-JAN-04 1S80 . COMPND 2 MOLECULE: SERINE ACETYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR J.GORMAN,A.GOGOS,L.SHAPIRO,S.K.BURLEY,NEW YORK SGX RESEARCH . 1446 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48634.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1130 78.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 215 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.4 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 . 1 0.1 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 . 105 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 133 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 544 37.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 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 0 0 6 5 0 0 1 0 1 7 5 5 6 6 0 6 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 61 5 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 0 0 PARALLEL BRIDGES PER LADDER . 6 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 12 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 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 0 A S > 0 0 103 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 120.4 38.4 -64.4 -6.9 2 1 A L H > + 0 0 55 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.926 360.0 56.0 -67.5 -45.3 35.3 -62.6 -5.8 3 2 A T H > S+ 0 0 17 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.924 111.3 42.0 -49.3 -57.1 36.4 -59.4 -7.7 4 3 A L H > S+ 0 0 99 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.861 115.0 51.4 -60.0 -42.8 36.7 -61.2 -11.0 5 4 A D H X S+ 0 0 96 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.911 111.7 45.7 -60.1 -49.3 33.5 -63.2 -10.5 6 5 A V H X S+ 0 0 0 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.923 112.4 52.0 -61.7 -46.1 31.5 -60.1 -9.7 7 6 A W H X S+ 0 0 8 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.900 108.7 49.3 -59.7 -43.0 33.0 -58.2 -12.6 8 7 A Q H X S+ 0 0 98 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.891 111.1 52.0 -62.8 -38.7 32.1 -61.1 -15.1 9 8 A H H X S+ 0 0 84 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.865 110.1 47.9 -62.4 -37.6 28.6 -61.0 -13.7 10 9 A I H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.890 110.5 49.7 -76.5 -40.3 28.3 -57.3 -14.3 11 10 A R H X S+ 0 0 54 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.833 109.3 54.4 -62.5 -35.1 29.6 -57.4 -17.9 12 11 A Q H X S+ 0 0 136 -4,-1.8 4,-1.4 -5,-0.2 -2,-0.2 0.960 111.9 42.7 -60.9 -53.7 27.2 -60.2 -18.6 13 12 A E H X S+ 0 0 29 -4,-1.9 4,-3.2 1,-0.2 5,-0.2 0.858 109.1 59.1 -60.8 -39.7 24.2 -58.1 -17.4 14 13 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.888 104.0 49.5 -60.9 -42.3 25.5 -54.9 -19.1 15 14 A K H X S+ 0 0 113 -4,-1.5 4,-1.3 2,-0.2 -1,-0.2 0.901 115.8 43.4 -64.2 -44.8 25.4 -56.5 -22.7 16 15 A E H X S+ 0 0 126 -4,-1.4 4,-1.3 2,-0.2 -2,-0.2 0.923 114.7 49.4 -63.8 -49.3 21.9 -57.8 -22.2 17 16 A L H X S+ 0 0 25 -4,-3.2 4,-2.1 1,-0.2 -2,-0.2 0.858 107.8 54.4 -60.4 -37.2 20.7 -54.5 -20.6 18 17 A A H < S+ 0 0 13 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.875 105.9 53.9 -63.4 -37.8 22.3 -52.4 -23.4 19 18 A E H < S+ 0 0 158 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.827 113.3 41.9 -63.6 -36.0 20.2 -54.6 -25.9 20 19 A N H < S+ 0 0 117 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.805 117.0 43.0 -84.3 -35.0 17.0 -53.8 -24.0 21 20 A E >< + 0 0 8 -4,-2.1 3,-1.2 1,-0.1 4,-0.4 -0.814 54.9 175.9-120.9 88.1 17.4 -50.0 -23.3 22 21 A P G > S+ 0 0 40 0, 0.0 3,-0.7 0, 0.0 4,-0.4 0.788 82.1 65.0 -56.6 -30.9 18.8 -48.1 -26.3 23 22 A X G 3 S+ 0 0 14 1,-0.2 4,-0.1 2,-0.1 3,-0.1 0.810 115.0 30.7 -60.5 -30.2 18.3 -44.9 -24.3 24 23 A L G <> S+ 0 0 0 -3,-1.2 4,-2.1 -7,-0.2 -1,-0.2 0.301 89.6 105.4-109.0 5.9 21.0 -46.2 -21.8 25 24 A A H <> S+ 0 0 10 -3,-0.7 4,-1.7 -4,-0.4 -2,-0.1 0.905 83.0 44.1 -63.0 -46.9 23.1 -48.3 -24.2 26 25 A S H > S+ 0 0 14 -4,-0.4 4,-2.7 1,-0.2 5,-0.3 0.785 108.6 59.6 -67.3 -31.4 26.1 -45.9 -24.4 27 26 A F H > S+ 0 0 19 2,-0.2 4,-2.1 -3,-0.2 5,-0.3 0.950 107.3 46.0 -61.0 -46.9 26.0 -45.4 -20.7 28 27 A F H X>S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 5,-2.1 0.858 114.7 49.4 -63.2 -35.9 26.5 -49.2 -20.2 29 28 A H H <>S+ 0 0 46 -4,-1.7 5,-2.2 719,-0.2 -2,-0.2 0.933 116.0 38.2 -71.1 -46.1 29.3 -49.2 -22.7 30 29 A S H <5S+ 0 0 15 -4,-2.7 -2,-0.2 718,-0.2 -1,-0.2 0.786 124.3 42.1 -78.3 -26.0 31.3 -46.2 -21.4 31 30 A T H <5S- 0 0 2 -4,-2.1 -2,-0.2 -5,-0.3 14,-0.2 0.867 137.5 -5.3 -83.1 -43.2 30.7 -47.2 -17.8 32 31 A I T ><5S+ 0 0 0 -4,-2.2 3,-2.2 -5,-0.3 -3,-0.2 0.764 120.7 56.5-118.3 -61.9 31.1 -51.0 -17.9 33 32 A L T 3 > S- 0 0 90 -5,-0.1 4,-1.4 1,-0.1 3,-1.0 -0.932 80.2 -97.8-151.0 168.5 38.2 -54.4 -14.6 38 37 A L H 3> S+ 0 0 2 -2,-0.3 4,-2.4 1,-0.3 5,-0.1 0.809 116.6 57.8 -60.9 -35.6 36.0 -53.3 -11.7 39 38 A G H 3> S+ 0 0 4 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.726 102.1 53.7 -71.9 -26.2 38.3 -50.5 -10.6 40 39 A G H <> S+ 0 0 7 -3,-1.0 4,-1.3 2,-0.2 -1,-0.2 0.885 113.8 43.3 -69.9 -40.5 38.2 -48.8 -14.1 41 40 A A H X S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.891 114.9 49.1 -70.8 -40.1 34.4 -48.8 -13.9 42 41 A L H X S+ 0 0 1 -4,-2.4 4,-2.5 1,-0.2 5,-0.3 0.952 109.7 49.3 -66.2 -50.6 34.2 -47.6 -10.3 43 42 A S H X S+ 0 0 0 -4,-1.7 4,-1.5 1,-0.2 -1,-0.2 0.840 110.6 53.8 -61.4 -32.3 36.7 -44.8 -10.7 44 43 A Y H X S+ 0 0 6 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.977 112.9 40.5 -62.0 -59.4 34.7 -43.6 -13.7 45 44 A L H X S+ 0 0 5 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.859 115.4 48.8 -57.1 -46.9 31.3 -43.5 -11.9 46 45 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.894 110.4 52.4 -66.8 -37.9 32.5 -42.0 -8.6 47 46 A A H X S+ 0 0 0 -4,-1.5 4,-0.5 -5,-0.3 -2,-0.2 0.916 111.0 47.1 -60.6 -49.2 34.4 -39.3 -10.5 48 47 A N H >< S+ 0 0 62 -4,-2.2 3,-0.6 1,-0.2 -2,-0.2 0.899 114.9 46.5 -54.5 -43.3 31.3 -38.3 -12.4 49 48 A K H 3< S+ 0 0 55 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.814 117.7 40.5 -79.3 -28.1 29.2 -38.3 -9.3 50 49 A L H 3< S+ 0 0 5 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.302 88.0 134.8 -99.9 7.5 31.7 -36.3 -7.2 51 50 A A << + 0 0 44 -3,-0.6 -3,-0.1 -4,-0.5 3,-0.0 -0.232 20.4 157.7 -62.0 141.9 32.6 -33.9 -10.0 52 51 A N B > -A 55 0A 49 3,-0.9 3,-1.5 1,-0.0 -2,-0.0 -0.956 53.6-107.8-156.6 151.1 32.8 -30.1 -9.4 53 52 A P T 3 S+ 0 0 75 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.805 118.8 63.8 -52.8 -32.1 34.6 -27.3 -11.2 54 53 A I T 3 S+ 0 0 60 1,-0.3 457,-0.1 -3,-0.0 456,-0.1 0.828 130.4 3.6 -59.1 -34.3 37.1 -27.1 -8.3 55 54 A X B < S-A 52 0A 6 -3,-1.5 -3,-0.9 -5,-0.1 -1,-0.3 -0.606 86.1-151.5-153.7 90.0 38.1 -30.6 -9.3 56 55 A P >> - 0 0 38 0, 0.0 4,-2.3 0, 0.0 3,-1.1 -0.121 32.1-101.5 -64.7 162.5 36.4 -32.0 -12.4 57 56 A A H 3> S+ 0 0 11 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.806 119.1 62.3 -50.7 -37.3 35.8 -35.8 -13.0 58 57 A I H 3> S+ 0 0 7 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.861 111.4 36.9 -65.8 -35.5 38.8 -36.0 -15.3 59 58 A S H X> S+ 0 0 6 -3,-1.1 4,-1.3 2,-0.2 3,-1.0 0.942 114.6 54.9 -73.8 -53.4 41.2 -35.0 -12.5 60 59 A L H 3X S+ 0 0 1 -4,-2.3 4,-2.1 1,-0.3 5,-0.2 0.830 100.4 60.8 -51.1 -39.5 39.4 -36.8 -9.7 61 60 A R H 3X S+ 0 0 23 -4,-2.5 4,-1.9 1,-0.2 -1,-0.3 0.872 101.1 53.6 -58.9 -41.3 39.5 -40.1 -11.6 62 61 A E H < S+ 0 0 10 -4,-1.8 3,-0.8 2,-0.2 -2,-0.2 0.918 113.9 47.5 -66.8 -43.4 43.4 -48.2 -6.4 69 68 A Q H 3< S+ 0 0 160 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.906 118.4 40.9 -62.0 -41.7 46.8 -48.9 -7.9 70 69 A S T 3< S+ 0 0 54 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.294 128.9 28.5 -94.6 9.7 48.6 -48.4 -4.6 71 70 A N X + 0 0 63 -3,-0.8 3,-2.0 -4,-0.3 4,-0.3 -0.271 64.9 176.6-167.2 66.0 46.0 -50.2 -2.5 72 71 A P T >> S+ 0 0 79 0, 0.0 4,-1.2 0, 0.0 3,-0.8 0.641 71.4 74.5 -56.2 -21.5 44.2 -52.9 -4.4 73 72 A S H 3> S+ 0 0 67 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.785 81.2 72.3 -69.5 -21.6 42.1 -54.1 -1.5 74 73 A I H <> S+ 0 0 15 -3,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.917 101.5 44.9 -51.7 -45.4 39.9 -51.0 -1.8 75 74 A I H <> S+ 0 0 26 -3,-0.8 4,-1.6 -4,-0.3 -1,-0.2 0.866 107.1 56.7 -67.8 -39.9 38.5 -52.6 -5.0 76 75 A D H X S+ 0 0 74 -4,-1.2 4,-1.6 1,-0.2 -1,-0.2 0.837 104.9 54.3 -63.6 -29.6 38.1 -56.0 -3.4 77 76 A C H X S+ 0 0 18 -4,-2.0 4,-2.7 2,-0.2 73,-0.6 0.878 102.2 57.5 -66.0 -40.6 35.9 -54.3 -0.8 78 77 A A H X S+ 0 0 0 -4,-1.2 4,-2.6 2,-0.2 -2,-0.2 0.899 106.3 48.8 -55.2 -44.6 33.7 -52.9 -3.5 79 78 A A H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.879 111.4 49.1 -68.9 -37.9 33.0 -56.4 -4.8 80 79 A C H X S+ 0 0 23 -4,-1.6 4,-2.7 2,-0.2 -1,-0.2 0.910 111.9 49.7 -59.4 -45.1 32.2 -57.6 -1.3 81 80 A D H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.917 108.8 51.9 -63.2 -43.7 29.9 -54.7 -0.8 82 81 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.965 114.2 43.0 -56.5 -52.2 28.2 -55.3 -4.2 83 82 A Q H X S+ 0 0 82 -4,-2.4 4,-2.5 1,-0.2 5,-0.3 0.858 110.8 56.5 -61.8 -38.6 27.5 -59.0 -3.1 84 83 A A H X S+ 0 0 4 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.910 110.5 44.2 -58.0 -44.3 26.5 -57.9 0.3 85 84 A V H X S+ 0 0 6 -4,-2.4 4,-2.7 66,-0.2 7,-0.3 0.921 114.4 48.1 -69.5 -44.6 23.8 -55.6 -1.1 86 85 A R H < S+ 0 0 86 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.936 116.5 41.7 -63.5 -48.5 22.5 -58.0 -3.7 87 86 A H H < S+ 0 0 162 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.887 122.5 38.8 -67.4 -41.2 22.2 -60.9 -1.2 88 87 A R H < S+ 0 0 72 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.751 104.5 67.7 -86.5 -29.8 20.8 -58.9 1.7 89 88 A D >< - 0 0 13 -4,-2.7 3,-1.3 -5,-0.2 -1,-0.1 -0.869 64.1-159.0 -97.5 113.9 18.4 -56.5 -0.1 90 89 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.1 0, 0.0 339,-0.1 0.787 91.5 58.8 -57.5 -34.4 15.4 -58.3 -1.7 91 90 A A T 3 S+ 0 0 27 1,-0.1 2,-0.7 2,-0.1 -5,-0.1 0.699 93.2 81.0 -68.9 -20.6 14.7 -55.4 -4.1 92 91 A V < + 0 0 10 -3,-1.3 -3,-0.1 -7,-0.3 -1,-0.1 -0.817 43.5 149.2 -97.2 114.3 18.2 -55.9 -5.6 93 92 A E + 0 0 135 -2,-0.7 2,-0.2 1,-0.0 -1,-0.2 0.735 52.4 70.0-111.5 -37.8 18.5 -58.7 -8.1 94 93 A L - 0 0 60 1,-0.1 3,-0.1 -81,-0.0 -84,-0.1 -0.597 67.5-141.3 -90.2 149.7 21.2 -57.6 -10.5 95 94 A W S > S+ 0 0 25 -2,-0.2 4,-0.6 1,-0.2 -85,-0.1 0.714 103.9 56.5 -71.9 -27.0 25.0 -57.3 -9.7 96 95 A S H > S+ 0 0 1 -87,-0.2 4,-2.4 1,-0.2 5,-0.3 0.785 89.5 76.2 -75.0 -28.6 25.2 -54.2 -11.8 97 96 A T H >>S+ 0 0 12 1,-0.2 4,-2.9 2,-0.2 5,-0.7 0.894 94.5 45.4 -56.6 -52.3 22.5 -52.4 -9.8 98 97 A P H >5S+ 0 0 0 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.900 115.6 49.8 -54.8 -42.0 24.6 -51.5 -6.7 99 98 A L H <5S+ 0 0 0 -4,-0.6 -2,-0.2 1,-0.2 -3,-0.1 0.879 122.4 29.5 -62.1 -43.1 27.4 -50.3 -9.0 100 99 A L H <5S+ 0 0 3 -4,-2.4 -3,-0.2 1,-0.1 -1,-0.2 0.868 132.3 16.2 -89.5 -39.1 25.3 -48.1 -11.2 101 100 A Y H <5S+ 0 0 6 -4,-2.9 2,-0.7 -5,-0.3 -2,-0.1 0.565 85.8 97.2-124.4 -16.0 22.4 -46.9 -9.1 102 101 A L X< - 0 0 36 -4,-0.9 4,-2.3 -5,-0.7 5,-0.2 -0.769 45.2-162.6 -97.3 116.4 22.7 -47.1 -5.3 103 102 A K H > S+ 0 0 8 -2,-0.7 4,-2.0 1,-0.2 -1,-0.2 0.779 90.2 59.1 -66.4 -25.5 23.8 -43.9 -3.5 104 103 A G H > S+ 0 0 3 2,-0.2 4,-1.9 49,-0.2 -1,-0.2 0.950 107.8 44.3 -64.4 -50.6 24.7 -45.9 -0.3 105 104 A F H > S+ 0 0 4 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.950 113.6 51.4 -57.3 -50.7 27.1 -48.1 -2.2 106 105 A H H X S+ 0 0 0 -4,-2.3 4,-1.9 -8,-0.2 -1,-0.2 0.873 108.6 51.9 -54.6 -39.2 28.6 -45.1 -4.0 107 106 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.861 109.6 48.6 -69.6 -38.6 29.1 -43.2 -0.7 108 107 A I H X S+ 0 0 1 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.941 112.5 47.0 -64.1 -50.5 30.9 -46.1 1.0 109 108 A Q H X S+ 0 0 1 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.858 113.0 51.2 -62.6 -32.7 33.3 -46.6 -1.9 110 109 A S H >X S+ 0 0 2 -4,-1.9 4,-1.8 -5,-0.3 3,-0.5 0.884 103.5 57.0 -67.8 -43.2 33.9 -42.9 -2.0 111 110 A Y H 3X S+ 0 0 3 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.873 99.2 62.2 -53.5 -37.7 34.7 -42.8 1.7 112 111 A R H 3X S+ 0 0 17 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.858 103.3 48.3 -61.5 -36.8 37.4 -45.4 0.9 113 112 A I H S+ 0 0 1 -4,-2.0 5,-2.9 2,-0.2 3,-0.5 0.877 109.3 54.2 -70.7 -35.3 43.9 -39.5 1.4 118 117 A W H ><5S+ 0 0 42 -4,-1.8 3,-1.6 1,-0.2 -2,-0.2 0.955 107.8 49.7 -60.7 -50.4 43.6 -39.0 5.2 119 118 A N H 3<5S+ 0 0 98 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.620 108.2 53.5 -64.8 -15.7 46.2 -41.6 5.8 120 119 A Q T 3<5S- 0 0 106 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 -0.047 119.9-111.5-102.2 28.9 48.5 -39.9 3.3 121 120 A N T < 5S+ 0 0 125 -3,-1.6 2,-0.4 1,-0.2 -3,-0.2 0.856 79.0 132.4 36.0 50.5 48.1 -36.7 5.2 122 121 A R >< + 0 0 77 -5,-2.9 4,-1.5 -8,-0.1 -1,-0.2 -0.756 20.9 149.8-117.3 78.0 46.1 -35.1 2.3 123 122 A K H > + 0 0 79 -2,-0.4 4,-2.7 2,-0.2 5,-0.2 0.795 60.3 59.8 -92.6 -34.4 43.4 -33.8 4.6 124 123 A S H > S+ 0 0 12 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.971 112.9 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