==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PENICILLIN-BINDING PROTEIN/ANTIBIOTIC 18-NOV-11 3UPO . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.DAVIES,A.FEDOROVICH . 877 3 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35973.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 578 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 16.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 4 0.5 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 . 37 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 236 26.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.6 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 1 5 0 5 2 0 5 2 2 6 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 2 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 PARALLEL BRIDGES PER LADDER . 5 1 10 4 0 4 4 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 . 9 0 0 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 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 47 A E > 0 0 136 0, 0.0 3,-1.5 0, 0.0 25,-0.0 0.000 360.0 360.0 360.0 -61.3 0.6 -13.8 -9.0 2 48 A Y T 3 + 0 0 25 1,-0.3 26,-1.5 3,-0.1 4,-0.1 0.603 360.0 73.5 -74.9 -13.5 -0.8 -16.9 -10.7 3 49 A S T 3 S+ 0 0 71 24,-0.2 2,-0.4 23,-0.1 -1,-0.3 0.607 94.8 66.3 -69.0 -15.0 -2.5 -15.0 -13.6 4 50 A R S < S- 0 0 74 -3,-1.5 2,-0.5 24,-0.1 80,-0.2 -0.931 95.9-109.3-114.2 134.0 1.1 -14.4 -14.9 5 51 A Q B -a 84 0A 53 78,-1.1 80,-2.6 -2,-0.4 2,-0.1 -0.453 32.7-138.5 -63.3 110.9 3.4 -17.1 -16.2 6 52 A R - 0 0 9 -2,-0.5 13,-0.4 78,-0.2 57,-0.2 -0.408 26.3-109.3 -67.1 143.5 6.3 -17.7 -13.8 7 53 A G - 0 0 0 55,-3.2 2,-0.3 79,-0.1 80,-0.2 -0.057 35.0 -92.7 -70.1 178.8 9.7 -18.1 -15.4 8 54 A Q - 0 0 37 77,-0.2 80,-3.0 10,-0.1 2,-0.5 -0.650 12.0-145.4-100.6 144.6 11.8 -21.3 -15.7 9 55 A I E -Bc 17 88B 0 8,-1.6 7,-2.9 -2,-0.3 8,-1.4 -0.947 36.0-168.8 -95.8 125.4 14.6 -22.8 -13.6 10 56 A T E -Bc 15 89B 15 78,-3.2 80,-2.8 -2,-0.5 2,-0.3 -0.841 24.5-173.8-121.5 157.5 17.0 -24.5 -16.1 11 57 A A E > S-B 14 0B 0 3,-2.4 3,-1.3 -2,-0.3 80,-0.1 -0.915 78.6 -18.8-146.9 119.3 19.9 -27.0 -16.1 12 58 A G T 3 S- 0 0 65 78,-0.5 3,-0.1 -2,-0.3 79,-0.1 0.827 127.7 -50.5 55.4 37.8 21.9 -27.8 -19.3 13 59 A G T 3 S+ 0 0 79 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.682 117.7 115.2 71.3 20.1 19.1 -26.6 -21.6 14 60 A Q E < -B 11 0B 118 -3,-1.3 -3,-2.4 0, 0.0 2,-0.4 -0.920 68.2-114.5-121.9 148.9 16.6 -28.7 -19.7 15 61 A L E +B 10 0B 69 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.680 31.1 169.4 -88.7 131.7 13.6 -27.6 -17.6 16 62 A L E S+ 0 0 7 -7,-2.9 18,-0.3 1,-0.4 2,-0.3 0.628 78.0 11.9-106.1 -29.9 13.6 -28.2 -13.8 17 63 A A E S+B 9 0B 0 -8,-1.4 -8,-1.6 15,-0.2 -1,-0.4 -0.965 70.9 156.3-151.5 135.9 10.6 -26.0 -13.1 18 64 A Y E -F 31 0C 69 13,-1.9 13,-3.1 -2,-0.3 2,-0.4 -0.929 31.9-120.5-151.6 170.9 8.1 -24.4 -15.4 19 65 A S E -F 30 0C 7 -13,-0.4 2,-0.4 -2,-0.3 11,-0.2 -0.963 19.0-160.6-126.5 141.9 4.5 -23.0 -15.3 20 66 A V E -F 29 0C 59 9,-2.4 9,-3.0 -2,-0.4 2,-0.3 -0.964 23.4-116.4-128.7 130.9 1.5 -24.2 -17.3 21 67 A A E +F 28 0C 72 -2,-0.4 2,-0.2 7,-0.2 7,-0.2 -0.549 44.3 169.7 -68.6 125.2 -1.7 -22.3 -18.1 22 68 A T - 0 0 41 5,-2.8 -1,-0.0 -2,-0.3 0, 0.0 -0.749 50.8-104.0-128.5 175.2 -4.7 -24.2 -16.6 23 69 A D S S+ 0 0 166 -2,-0.2 4,-0.1 5,-0.0 5,-0.1 0.295 79.0 129.0 -81.2 4.7 -8.5 -23.6 -16.0 24 70 A G S S- 0 0 21 3,-0.5 -2,-0.1 2,-0.2 5,-0.0 -0.231 75.5-120.1 -60.1 150.4 -7.6 -23.1 -12.3 25 71 A R S S+ 0 0 227 1,-0.2 2,-0.9 2,-0.1 -1,-0.1 0.946 122.5 48.9 -49.4 -53.5 -8.8 -20.1 -10.4 26 72 A F S S- 0 0 77 1,-0.2 -1,-0.2 117,-0.1 -2,-0.2 -0.867 97.2-153.8 -83.3 107.6 -5.1 -19.5 -10.0 27 73 A R + 0 0 146 -2,-0.9 -5,-2.8 -4,-0.1 2,-0.5 0.842 65.2 67.6 -60.9 -43.5 -4.4 -20.0 -13.7 28 74 A F E -F 21 0C 17 -26,-1.5 2,-0.5 -7,-0.2 -7,-0.2 -0.691 62.4-160.0 -93.7 124.1 -0.7 -21.2 -13.7 29 75 A L E -F 20 0C 53 -9,-3.0 -9,-2.4 -2,-0.5 2,-0.5 -0.897 18.2-132.0-101.0 129.2 0.3 -24.5 -12.3 30 76 A R E -F 19 0C 3 -2,-0.5 2,-0.4 111,-0.3 -11,-0.2 -0.694 26.9-163.3 -79.9 124.9 3.9 -25.0 -11.3 31 77 A V E -F 18 0C 29 -13,-3.1 -13,-1.9 -2,-0.5 107,-0.0 -0.900 16.8-165.3-117.6 139.7 5.3 -28.3 -12.8 32 78 A Y - 0 0 3 -2,-0.4 106,-0.2 -15,-0.2 -15,-0.2 -0.931 4.9-170.1-124.3 98.4 8.4 -30.2 -11.8 33 79 A P S S+ 0 0 71 0, 0.0 -17,-0.1 0, 0.0 -1,-0.1 0.601 88.9 25.4 -72.9 -16.3 9.2 -32.9 -14.5 34 80 A N S > S+ 0 0 59 -18,-0.3 4,-1.7 1,-0.1 5,-0.2 -0.439 86.1 171.1-139.3 65.2 12.0 -34.7 -12.6 35 81 A P H > + 0 0 30 0, 0.0 4,-1.1 0, 0.0 100,-0.2 0.733 64.4 37.5 -58.1 -52.6 10.8 -33.8 -9.1 36 82 A E H 4 S+ 0 0 84 1,-0.2 95,-0.3 2,-0.2 99,-0.2 0.868 114.0 56.3 -74.9 -38.4 12.7 -35.8 -6.4 37 83 A V H 4 S+ 0 0 3 1,-0.2 94,-0.2 -3,-0.2 -1,-0.2 0.919 119.7 29.3 -55.5 -47.7 16.0 -35.6 -8.3 38 84 A Y H >X S+ 0 0 12 -4,-1.7 4,-2.7 1,-0.2 3,-2.0 0.447 85.8 104.6-101.3 -0.7 16.0 -31.8 -8.5 39 85 A A H 3X S+ 0 0 3 -4,-1.1 4,-1.6 1,-0.3 -1,-0.2 0.823 78.1 59.0 -49.1 -38.6 14.0 -30.8 -5.3 40 86 A P H 34 S+ 0 0 9 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.783 117.0 33.7 -61.0 -25.1 17.3 -29.8 -3.6 41 87 A V H <4 S+ 0 0 0 -3,-2.0 13,-1.8 2,-0.1 -2,-0.2 0.900 127.0 34.6 -92.3 -56.2 17.9 -27.2 -6.3 42 88 A T H < S- 0 0 1 -4,-2.7 13,-1.9 11,-0.2 10,-0.2 0.896 82.1-168.2 -70.7 -41.2 14.3 -26.1 -7.3 43 89 A G < - 0 0 1 -4,-1.6 2,-0.3 -5,-0.4 -1,-0.1 -0.437 37.2 -69.1 69.7-161.7 12.6 -26.2 -3.9 44 90 A F - 0 0 2 -2,-0.1 8,-1.5 5,-0.1 2,-0.5 -0.880 28.2-147.5-123.9 157.9 8.9 -25.9 -4.1 45 91 A Y E +G 51 0D 26 -2,-0.3 2,-0.4 92,-0.2 6,-0.2 -0.956 31.4 179.1-124.8 109.0 6.4 -23.1 -5.0 46 92 A S E > -G 50 0D 6 4,-3.4 4,-1.3 -2,-0.5 95,-0.2 -0.905 37.7-147.2-123.6 138.7 3.3 -23.5 -3.0 47 93 A L T 4 S+ 0 0 55 93,-0.5 -1,-0.1 95,-0.4 94,-0.1 0.904 107.8 28.4 -60.1 -43.0 -0.0 -21.6 -2.7 48 94 A R T 4 S+ 0 0 142 92,-0.3 -1,-0.2 1,-0.1 95,-0.0 0.808 130.8 34.2 -89.6 -36.3 -0.3 -22.5 1.0 49 95 A Y T 4 S- 0 0 49 1,-0.3 -2,-0.2 91,-0.3 -1,-0.1 0.280 92.9-137.8-116.8 9.3 3.3 -22.9 2.1 50 96 A S E < -G 46 0D 62 -4,-1.3 -4,-3.4 -5,-0.0 -1,-0.3 -0.386 41.0 -42.9 77.0-144.9 5.3 -20.3 0.0 51 97 A S E -G 45 0D 7 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.869 42.7-171.4-130.8 156.5 8.6 -21.0 -1.6 52 98 A T >> - 0 0 44 -8,-1.5 4,-1.3 -2,-0.3 3,-1.1 -0.849 55.1 -2.5-136.6 171.4 12.0 -22.8 -0.9 53 99 A A H >> S- 0 0 27 -2,-0.3 4,-2.8 1,-0.2 3,-0.6 -0.045 128.5 -11.4 43.3-134.2 15.4 -23.1 -2.5 54 100 A L H 3> S+ 0 0 0 -13,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.769 131.5 64.9 -69.6 -26.2 15.8 -21.3 -5.8 55 101 A E H <4 S+ 0 0 0 -13,-1.9 -1,-0.2 -3,-1.1 -2,-0.2 0.918 116.0 32.5 -55.9 -41.5 12.0 -20.7 -6.2 56 102 A R H X< S+ 0 0 139 -4,-1.3 3,-1.4 -3,-0.6 -2,-0.2 0.944 119.3 49.2 -80.2 -56.2 12.4 -18.5 -3.1 57 103 A A H 3< S+ 0 0 43 -4,-2.8 -3,-0.2 1,-0.3 -2,-0.2 0.815 124.7 31.8 -53.6 -37.1 15.9 -17.1 -3.7 58 104 A E T >X S+ 0 0 24 -4,-2.3 4,-2.5 -5,-0.2 3,-0.7 0.194 83.7 122.2-110.1 14.5 15.1 -16.2 -7.3 59 105 A D H <> S+ 0 0 39 -3,-1.4 4,-3.0 1,-0.2 6,-0.3 0.870 72.0 50.9 -45.5 -56.0 11.4 -15.4 -6.8 60 106 A P H 34>S+ 0 0 55 0, 0.0 6,-1.7 0, 0.0 5,-1.2 0.861 114.1 45.7 -55.2 -37.2 11.5 -11.7 -8.0 61 107 A I H X45S+ 0 0 1 -3,-0.7 25,-3.3 4,-0.2 3,-0.7 0.942 115.3 46.7 -65.7 -48.1 13.3 -12.8 -11.2 62 108 A L H 3<5S+ 0 0 0 -4,-2.5 -55,-3.2 1,-0.2 23,-0.2 0.827 116.5 43.0 -69.5 -33.9 10.9 -15.8 -11.8 63 109 A N T 3<5S- 0 0 29 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.427 110.4-119.7 -92.6 1.5 7.8 -13.7 -11.2 64 110 A G T < 5S+ 0 0 4 -3,-0.7 9,-0.3 -4,-0.5 -3,-0.2 0.595 83.3 112.0 79.9 12.3 9.0 -10.7 -13.2 65 111 A S < + 0 0 51 -5,-1.2 -4,-0.2 -6,-0.3 5,-0.1 0.436 39.5 123.4 -99.0 -1.5 9.0 -8.1 -10.4 66 112 A D S >> S- 0 0 24 -6,-1.7 4,-2.3 -7,-0.1 3,-2.1 -0.332 72.5-120.2 -58.0 140.3 12.8 -7.7 -10.2 67 113 A R T 34 S+ 0 0 241 1,-0.3 4,-0.5 2,-0.2 -1,-0.1 0.823 114.7 53.8 -55.0 -36.0 13.9 -4.1 -10.8 68 114 A R T 34 S+ 0 0 131 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.608 118.4 37.1 -73.5 -12.4 16.0 -5.0 -13.8 69 115 A L T X> S+ 0 0 5 -3,-2.1 3,-1.7 2,-0.1 4,-1.2 0.653 89.5 90.1-108.6 -26.4 12.9 -6.7 -15.3 70 116 A F H 3X S+ 0 0 83 -4,-2.3 4,-1.9 1,-0.3 5,-0.1 0.743 80.5 61.7 -54.5 -29.3 10.1 -4.4 -14.2 71 117 A G H 3> S+ 0 0 52 -4,-0.5 4,-2.0 1,-0.2 -1,-0.3 0.897 104.2 50.5 -56.8 -42.3 10.4 -2.2 -17.4 72 118 A R H <> S+ 0 0 64 -3,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.863 107.9 51.8 -64.0 -40.8 9.5 -5.3 -19.5 73 119 A R H X S+ 0 0 52 -4,-1.2 4,-2.4 -9,-0.3 -1,-0.2 0.876 109.7 50.5 -64.5 -38.9 6.4 -6.0 -17.3 74 120 A L H X S+ 0 0 104 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.872 109.6 49.3 -67.0 -40.4 5.3 -2.4 -17.8 75 121 A A H X S+ 0 0 50 -4,-2.0 4,-2.4 2,-0.2 6,-0.2 0.846 111.0 52.0 -65.7 -35.6 5.7 -2.6 -21.6 76 122 A D H X S+ 0 0 6 -4,-2.0 4,-2.5 2,-0.2 5,-0.5 0.941 111.4 45.2 -62.1 -52.2 3.7 -5.9 -21.5 77 123 A F H < S+ 0 0 184 -4,-2.4 -2,-0.2 2,-0.2 -3,-0.1 0.933 118.6 42.6 -58.1 -51.9 0.8 -4.3 -19.5 78 124 A F H < S+ 0 0 186 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.937 118.2 45.2 -57.8 -49.6 0.7 -1.2 -21.7 79 125 A T H < S- 0 0 94 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.773 106.8-126.3 -72.7 -27.9 1.1 -3.3 -24.9 80 126 A G < + 0 0 64 -4,-2.5 -3,-0.2 1,-0.3 2,-0.1 0.268 61.9 130.7 102.9 -11.6 -1.5 -5.9 -24.0 81 127 A R - 0 0 151 -5,-0.5 -1,-0.3 -6,-0.2 -2,-0.1 -0.454 69.5 -85.2 -78.1 152.5 0.5 -9.1 -24.4 82 128 A D - 0 0 119 -2,-0.1 -1,-0.1 1,-0.1 -78,-0.1 -0.270 47.5-118.3 -59.2 129.5 0.6 -11.8 -21.7 83 129 A P - 0 0 30 0, 0.0 -78,-1.1 0, 0.0 2,-0.3 -0.366 29.8-166.3 -71.9 150.2 3.3 -11.1 -18.9 84 130 A R B -a 5 0A 99 -80,-0.2 -78,-0.2 -20,-0.1 -77,-0.1 -0.996 14.6-126.4-140.1 141.6 6.1 -13.6 -18.4 85 131 A G - 0 0 1 -80,-2.6 -23,-0.2 -2,-0.3 -77,-0.2 -0.178 34.0 -98.5 -75.1 173.1 8.7 -14.1 -15.6 86 132 A G - 0 0 0 -25,-3.3 2,-0.3 -26,-0.2 241,-0.2 -0.398 35.4-109.8 -87.8 173.1 12.5 -14.3 -16.1 87 133 A N E - D 0 326B 5 239,-1.7 239,-2.6 -80,-0.2 2,-0.5 -0.793 13.3-152.5-108.8 147.5 14.7 -17.4 -16.3 88 134 A V E -cD 9 325B 0 -80,-3.0 -78,-3.2 -2,-0.3 2,-0.7 -0.973 9.3-161.9-117.6 112.0 17.2 -18.9 -13.9 89 135 A D E -cD 10 324B 31 235,-2.7 234,-2.4 -2,-0.5 235,-1.7 -0.876 14.2-157.5 -97.2 110.2 20.0 -20.9 -15.5 90 136 A T E - D 0 322B 13 -80,-2.8 -78,-0.5 -2,-0.7 232,-0.3 -0.337 24.3-123.5 -81.3 167.6 21.7 -23.1 -12.9 91 137 A T + 0 0 15 230,-2.4 231,-0.1 35,-0.2 -80,-0.1 0.454 68.6 128.7 -87.8 -5.2 25.2 -24.6 -13.1 92 138 A I - 0 0 4 229,-0.4 -80,-0.3 -82,-0.2 36,-0.2 -0.249 53.5-145.5 -57.7 131.4 23.7 -28.2 -12.6 93 139 A N > - 0 0 61 34,-2.6 4,-2.7 1,-0.1 3,-0.4 -0.927 8.4-151.0 -95.5 113.4 24.8 -30.8 -15.1 94 140 A P H > S+ 0 0 16 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.803 94.4 55.0 -56.3 -32.0 21.8 -33.0 -15.5 95 141 A R H > S+ 0 0 142 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.892 112.5 42.3 -68.5 -41.6 24.0 -36.1 -16.4 96 142 A I H > S+ 0 0 2 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.898 115.5 49.2 -71.1 -44.3 25.9 -35.6 -13.2 97 143 A Q H X S+ 0 0 0 -4,-2.7 4,-2.5 30,-0.4 -2,-0.2 0.945 113.1 46.5 -57.8 -52.4 22.8 -34.9 -11.0 98 144 A Q H X S+ 0 0 60 -4,-2.5 4,-3.6 1,-0.2 5,-0.3 0.943 112.1 51.2 -56.6 -51.6 20.9 -38.0 -12.4 99 145 A A H X S+ 0 0 21 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.853 110.8 48.5 -54.8 -38.9 23.9 -40.3 -11.9 100 146 A G H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.935 114.7 45.4 -68.8 -46.5 24.3 -39.1 -8.3 101 147 A W H X S+ 0 0 25 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.960 114.9 47.0 -56.5 -57.5 20.6 -39.6 -7.6 102 148 A D H X S+ 0 0 63 -4,-3.6 4,-1.5 1,-0.2 3,-0.3 0.912 111.8 50.3 -51.9 -48.9 20.5 -43.1 -9.3 103 149 A A H X S+ 0 0 17 -4,-2.2 4,-1.6 -5,-0.3 -1,-0.2 0.853 110.6 49.7 -65.7 -33.3 23.7 -44.3 -7.6 104 150 A M H < S+ 0 0 0 -4,-1.8 8,-3.3 1,-0.2 -1,-0.2 0.772 110.2 50.6 -73.0 -27.8 22.2 -43.2 -4.2 105 151 A Q H < S+ 0 0 51 -4,-1.7 -2,-0.2 -3,-0.3 -1,-0.2 0.778 121.3 34.0 -77.4 -24.6 19.0 -45.1 -4.9 106 152 A Q H >X S+ 0 0 145 -4,-1.5 3,-0.6 -5,-0.2 4,-0.5 0.653 102.5 74.6-100.1 -21.4 20.8 -48.3 -5.8 107 153 A G B 3< S+h 110 0E 29 -4,-1.6 -1,-0.1 1,-0.2 -2,-0.1 0.272 84.7 55.7 -95.4 7.4 23.9 -48.3 -3.6 108 154 A a T 34 S- 0 0 9 2,-2.3 -1,-0.2 -4,-0.2 -2,-0.1 -0.053 122.6 -85.9-122.4 33.9 22.7 -49.3 -0.1 109 155 A Y T <4 S- 0 0 105 -3,-0.6 -2,-0.2 1,-0.1 -3,-0.1 0.975 118.7 -0.1 56.4 56.1 21.0 -52.6 -0.9 110 156 A G B < S-h 107 0E 31 -4,-0.5 -2,-2.3 -5,-0.1 -1,-0.1 -0.726 129.8 -16.3 112.7-175.9 18.1 -50.3 -1.6 111 157 A P - 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