==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-JUL-13 4LY4 . COMPND 2 MOLECULE: PEPTIDOGLYACN DEACTELYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR M.M.SHAIK,G.ZANOTTI . 1160 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38118.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 818 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 128 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 2.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 3 0.3 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 . 77 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 107 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 405 34.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 1.9 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 9 0 4 8 0 4 0 8 4 0 3 1 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 8 8 4 0 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 PARALLEL BRIDGES PER LADDER . 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 4 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 2 A A 0 0 130 0, 0.0 2,-0.5 0, 0.0 270,-0.0 0.000 360.0 360.0 360.0 128.1 -8.6 -5.7 38.2 2 3 A K + 0 0 72 2,-0.1 2,-0.5 236,-0.0 236,-0.2 -0.901 360.0 178.1-112.3 121.8 -6.5 -8.6 36.9 3 4 A E E +a 238 0A 73 234,-5.4 236,-1.9 -2,-0.5 2,-0.8 -0.760 8.8 174.4-124.2 84.8 -3.9 -8.2 34.2 4 5 A I E -ab 239 272A 0 267,-3.3 269,-2.9 -2,-0.5 2,-0.5 -0.801 14.3-160.5 -97.9 108.7 -2.2 -11.6 33.6 5 6 A L E -ab 240 273A 0 234,-3.0 236,-3.1 -2,-0.8 2,-0.4 -0.756 13.4-171.8 -90.4 124.2 0.2 -11.5 30.7 6 7 A V E +ab 241 274A 0 267,-2.9 269,-1.8 -2,-0.5 2,-0.3 -0.963 8.5 167.6-127.6 128.7 0.9 -15.0 29.4 7 8 A A E -a 242 0A 0 234,-1.8 236,-2.6 -2,-0.4 2,-0.5 -0.956 29.6-137.9-140.7 147.9 3.5 -16.1 26.9 8 9 A Y E -a 243 0A 0 267,-0.4 49,-2.0 -2,-0.3 2,-0.6 -0.924 17.9-161.4 -98.4 131.1 5.2 -19.2 25.4 9 10 A G E -ac 244 57A 0 234,-3.4 236,-2.8 -2,-0.5 2,-0.8 -0.968 6.1-160.7-111.6 114.2 8.9 -18.9 24.8 10 11 A V E -ac 245 58A 0 47,-2.6 49,-2.7 -2,-0.6 2,-0.9 -0.848 4.8-163.4-102.2 108.8 10.2 -21.5 22.4 11 12 A D E - c 0 59A 3 234,-2.8 2,-2.3 -2,-0.8 3,-0.3 -0.804 12.0-150.6 -89.3 108.2 13.9 -22.1 22.5 12 13 A I + 0 0 0 47,-2.2 4,-0.2 -2,-0.9 52,-0.2 -0.467 34.4 157.0 -79.5 72.4 14.7 -23.9 19.3 13 14 A D >> + 0 0 1 -2,-2.3 4,-2.8 3,-0.1 3,-0.6 0.951 20.0 136.8 -66.6 -49.9 17.7 -25.9 20.6 14 15 A A H 3> S- 0 0 0 -3,-0.3 4,-0.9 1,-0.2 21,-0.2 0.004 82.5 -13.6 46.2-130.8 17.4 -28.6 18.0 15 16 A V H >> S+ 0 0 0 19,-0.5 4,-1.2 1,-0.2 3,-0.7 0.896 137.3 59.9 -70.7 -37.1 20.9 -29.6 16.6 16 17 A A H X> S+ 0 0 0 -3,-0.6 4,-2.6 1,-0.3 3,-0.7 0.885 98.0 59.0 -56.3 -45.7 22.6 -26.6 18.2 17 18 A G H 3X>S+ 0 0 0 -4,-2.8 5,-2.4 1,-0.2 4,-1.6 0.850 106.7 49.0 -50.7 -38.2 21.5 -27.7 21.7 18 19 A W H <<5S+ 0 0 1 -4,-0.9 6,-1.9 -3,-0.7 7,-0.5 0.720 111.9 47.6 -76.8 -26.2 23.4 -30.9 21.1 19 20 A L H <<5S+ 0 0 9 -4,-1.2 730,-0.3 -3,-0.7 -2,-0.2 0.899 125.2 24.7 -78.9 -41.2 26.6 -29.2 19.9 20 21 A G H <5S+ 0 0 19 -4,-2.6 71,-0.4 68,-0.3 -3,-0.2 0.861 134.1 9.6 -95.1 -33.4 26.9 -26.6 22.6 21 22 A S T <5S+ 0 0 22 -4,-1.6 -3,-0.2 -5,-0.4 -4,-0.1 0.782 117.0 48.8-122.5 -42.0 25.2 -27.8 25.7 22 23 A Y S + 0 0 0 -6,-1.9 3,-1.8 1,-0.2 7,-0.3 0.217 30.5 111.7-100.3 15.8 25.7 -34.8 21.4 25 26 A E T 3 S+ 0 0 66 -7,-0.5 -1,-0.2 1,-0.3 -6,-0.1 0.831 86.5 35.1 -64.9 -31.9 28.4 -33.5 19.2 26 27 A D T 3 S+ 0 0 102 -3,-0.4 -1,-0.3 1,-0.1 -2,-0.1 0.014 101.0 95.2-107.8 22.7 29.8 -37.0 18.5 27 28 A S <> - 0 0 5 -3,-1.8 4,-2.7 1,-0.1 5,-0.2 -0.920 49.1-171.4-122.1 104.1 26.4 -38.7 18.5 28 29 A P H > S+ 0 0 34 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.864 93.4 54.1 -49.8 -41.2 24.5 -39.3 15.2 29 30 A D H > S+ 0 0 2 2,-0.2 4,-1.2 1,-0.2 702,-0.2 0.927 110.3 43.8 -64.9 -46.9 21.5 -40.4 17.3 30 31 A D H >> S+ 0 0 5 1,-0.2 4,-1.9 2,-0.2 3,-0.6 0.922 112.1 54.1 -64.2 -40.3 21.4 -37.2 19.4 31 32 A I H 3X S+ 0 0 3 -4,-2.7 4,-1.9 -7,-0.3 -2,-0.2 0.900 104.0 56.5 -60.7 -37.2 22.0 -35.2 16.2 32 33 A S H 3X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.3 -1,-0.3 0.781 105.2 50.9 -65.5 -33.2 18.9 -37.0 14.7 33 34 A R H S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 5,-0.5 0.842 106.5 56.4 -73.4 -33.5 16.7 -32.7 13.4 36 37 A F H X>S+ 0 0 0 -4,-1.5 5,-2.9 695,-0.3 4,-1.7 0.916 102.5 57.9 -55.9 -43.1 13.4 -34.0 14.7 37 38 A A H <>S+ 0 0 0 -4,-2.0 5,-0.8 3,-0.2 -1,-0.2 0.829 116.5 32.5 -60.3 -37.4 13.1 -30.8 16.8 38 39 A G H X5S+ 0 0 0 -4,-1.1 4,-0.5 3,-0.2 -2,-0.2 0.920 125.6 36.1 -82.8 -54.9 13.3 -28.7 13.6 39 40 A E H <5S+ 0 0 55 -4,-2.6 -3,-0.2 -5,-0.1 -2,-0.2 0.928 138.0 15.4 -72.6 -42.2 11.7 -30.7 10.9 40 41 A V T X S+ 0 0 23 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.839 110.4 52.1 -65.3 -31.1 5.4 -27.3 12.7 44 45 A R H X S+ 0 0 21 -4,-1.2 4,-2.1 1,-0.2 -2,-0.2 0.841 110.6 49.6 -71.8 -31.8 3.6 -29.3 15.5 45 46 A L H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.822 110.2 50.2 -73.4 -31.7 4.3 -26.4 17.8 46 47 A L H X S+ 0 0 17 -4,-1.8 4,-3.1 2,-0.2 -2,-0.2 0.903 110.9 48.7 -70.4 -40.2 2.9 -24.0 15.2 47 48 A K H X S+ 0 0 118 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.926 110.4 51.7 -63.3 -44.0 -0.3 -26.1 14.7 48 49 A L H X S+ 0 0 9 -4,-2.1 4,-1.0 1,-0.2 -1,-0.2 0.946 115.1 41.6 -56.6 -50.4 -0.7 -26.2 18.5 49 50 A F H ><>S+ 0 0 0 -4,-2.0 5,-2.5 1,-0.2 3,-0.7 0.914 112.9 53.0 -65.0 -44.2 -0.5 -22.4 18.7 50 51 A K H ><5S+ 0 0 163 -4,-3.1 3,-1.3 1,-0.2 -1,-0.2 0.888 101.7 62.0 -57.7 -40.6 -2.6 -21.8 15.6 51 52 A K H 3<5S+ 0 0 102 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.828 115.0 31.1 -54.4 -38.3 -5.3 -24.0 17.1 52 53 A Y T <<5S- 0 0 38 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.248 110.2-118.7-107.3 11.9 -5.7 -21.6 20.0 53 54 A H T < 5 + 0 0 169 -3,-1.3 -3,-0.2 -4,-0.4 -4,-0.1 0.797 57.1 166.2 57.5 34.6 -4.8 -18.5 18.0 54 55 A L < - 0 0 11 -5,-2.5 -1,-0.2 -6,-0.2 2,-0.1 -0.543 32.5-141.5 -86.0 140.3 -1.9 -17.9 20.3 55 56 A P + 0 0 38 0, 0.0 -47,-0.3 0, 0.0 2,-0.3 -0.333 27.2 180.0 -76.6 169.8 1.1 -15.6 19.7 56 57 A A - 0 0 0 23,-0.1 25,-2.2 -2,-0.1 2,-0.5 -0.946 28.2-126.0-165.5 161.2 4.6 -16.7 20.7 57 58 A T E -cd 9 81A 0 -49,-2.0 -47,-2.6 -2,-0.3 2,-0.6 -0.965 21.6-156.6-113.5 127.8 8.2 -15.7 20.8 58 59 A W E -cd 10 82A 0 23,-3.9 25,-3.7 -2,-0.5 2,-0.7 -0.894 3.3-156.8-107.2 120.7 10.8 -18.0 19.3 59 60 A F E -cd 11 83A 0 -49,-2.7 -47,-2.2 -2,-0.6 25,-0.2 -0.889 23.0-168.3 -95.6 112.0 14.3 -17.8 20.5 60 61 A V E - d 0 84A 0 23,-2.8 25,-0.6 -2,-0.7 26,-0.1 -0.913 20.2-135.4-118.3 116.1 16.4 -19.2 17.7 61 62 A P >> - 0 0 0 0, 0.0 4,-2.0 0, 0.0 3,-0.7 -0.412 28.5-120.5 -54.0 135.6 20.0 -20.2 17.6 62 63 A G H 3> S+ 0 0 0 24,-2.9 4,-1.9 1,-0.3 25,-0.2 0.811 114.9 60.5 -48.7 -35.1 21.7 -19.0 14.4 63 64 A H H 3> S+ 0 0 0 24,-2.2 4,-1.8 1,-0.2 699,-0.3 0.932 105.4 45.3 -57.7 -48.9 22.5 -22.7 13.7 64 65 A S H <> S+ 0 0 0 -3,-0.7 4,-2.3 23,-0.5 -2,-0.2 0.835 108.0 58.6 -65.8 -35.9 18.7 -23.6 13.7 65 66 A I H < S+ 0 0 13 -4,-2.0 -1,-0.2 1,-0.2 7,-0.2 0.951 115.0 35.1 -58.7 -48.5 17.9 -20.5 11.5 66 67 A E H < S+ 0 0 67 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.751 119.7 50.6 -80.5 -18.6 20.3 -21.7 8.7 67 68 A T H < S+ 0 0 0 -4,-1.8 -2,-0.2 1,-0.2 -3,-0.2 0.786 119.1 33.5 -92.3 -25.6 19.6 -25.5 9.3 68 69 A F X + 0 0 0 -4,-2.3 4,-1.7 -5,-0.2 3,-0.3 -0.458 69.5 153.0-124.3 62.2 15.8 -25.3 9.2 69 70 A P H > S+ 0 0 59 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.847 71.8 53.5 -63.6 -34.8 15.1 -22.5 6.6 70 71 A E H > S+ 0 0 135 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.871 110.9 45.9 -68.9 -35.2 11.7 -23.8 5.5 71 72 A Q H > S+ 0 0 32 -3,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.813 106.4 60.1 -77.6 -28.0 10.4 -24.0 9.1 72 73 A M H X S+ 0 0 3 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.898 103.3 51.4 -62.4 -41.4 11.8 -20.5 9.8 73 74 A K H X S+ 0 0 102 -4,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.869 107.4 53.6 -61.0 -38.5 9.6 -19.2 7.0 74 75 A M H X S+ 0 0 78 -4,-1.2 4,-0.9 2,-0.2 -1,-0.2 0.847 108.4 50.3 -64.8 -34.9 6.6 -20.9 8.7 75 76 A I H <>S+ 0 0 1 -4,-1.7 5,-1.3 2,-0.2 3,-0.4 0.947 113.4 43.2 -70.5 -46.8 7.5 -19.1 11.9 76 77 A V H ><5S+ 0 0 39 -4,-2.2 3,-2.3 1,-0.2 -2,-0.2 0.934 110.3 55.4 -63.6 -48.2 7.7 -15.6 10.4 77 78 A D H 3<5S+ 0 0 136 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.745 98.6 62.5 -61.7 -22.6 4.6 -16.0 8.3 78 79 A A T 3<5S- 0 0 56 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.615 116.5-115.5 -78.1 -8.1 2.5 -16.9 11.4 79 80 A G T < 5 + 0 0 65 -3,-2.3 -3,-0.2 -4,-0.3 -2,-0.1 0.594 64.9 148.2 85.8 17.4 3.3 -13.4 12.7 80 81 A H < - 0 0 24 -5,-1.3 2,-0.3 -25,-0.1 -1,-0.2 -0.370 50.1-103.4 -84.0 161.5 5.4 -14.7 15.6 81 82 A E E -d 57 0A 17 -25,-2.2 -23,-3.9 -2,-0.1 2,-0.5 -0.622 25.8-152.1 -87.6 137.4 8.4 -13.0 17.2 82 83 A V E +d 58 0A 5 -2,-0.3 38,-0.3 -25,-0.2 39,-0.3 -0.954 19.3 176.8-112.2 123.1 11.9 -14.2 16.6 83 84 A G E -d 59 0A 0 -25,-3.7 -23,-2.8 -2,-0.5 39,-0.2 -0.674 30.5 -89.5-115.5 174.3 14.5 -13.6 19.3 84 85 A A E +de 60 122A 0 37,-3.2 39,-1.5 -25,-0.2 -1,-0.1 -0.371 36.5 163.2 -88.2 160.2 18.2 -14.5 19.7 85 86 A H - 0 0 1 -25,-0.6 4,-0.4 1,-0.5 39,-0.1 -0.024 56.8 -84.0-170.0 45.7 19.7 -17.6 21.3 86 87 A G - 0 0 1 -25,-0.2 -24,-2.9 3,-0.1 -1,-0.5 -0.073 43.9 -96.6 76.5-177.0 23.4 -18.1 20.3 87 88 A Y S S+ 0 0 0 -26,-0.3 -24,-2.2 -25,-0.2 -23,-0.5 0.774 115.0 8.6 -98.7 -70.9 24.6 -19.7 17.1 88 89 A S S S- 0 0 0 -26,-0.1 -68,-0.3 -25,-0.1 -2,-0.1 -0.179 114.4 -95.1-102.4 39.8 25.3 -23.3 18.1 89 90 A H - 0 0 1 -4,-0.4 2,-0.2 1,-0.2 -3,-0.1 0.850 62.8-179.9 57.5 41.9 23.8 -22.9 21.6 90 91 A E - 0 0 1 1,-0.1 -1,-0.2 -70,-0.1 -69,-0.1 -0.464 34.9-113.5 -80.8 141.3 27.2 -22.1 23.2 91 92 A N >> - 0 0 36 -71,-0.4 3,-1.7 -2,-0.2 4,-0.6 -0.662 24.6-146.2 -75.2 116.3 27.4 -21.4 26.9 92 93 A P G >4 S+ 0 0 1 0, 0.0 3,-0.9 0, 0.0 -1,-0.2 0.786 94.3 61.2 -56.2 -31.4 28.4 -17.7 27.1 93 94 A I G 34 S+ 0 0 74 1,-0.3 36,-0.1 37,-0.0 -2,-0.0 0.788 102.7 52.9 -71.4 -21.6 30.4 -18.1 30.2 94 95 A A G <4 S+ 0 0 56 -3,-1.7 -1,-0.3 2,-0.1 2,-0.2 0.605 99.2 82.2 -86.2 -15.4 32.7 -20.5 28.4 95 96 A M S << S- 0 0 20 -3,-0.9 2,-0.0 -4,-0.6 656,-0.0 -0.540 82.4-111.3 -88.7 155.4 33.3 -18.1 25.5 96 97 A S > - 0 0 74 -2,-0.2 4,-2.4 655,-0.1 5,-0.2 -0.294 37.3-106.9 -64.4 166.5 35.8 -15.2 25.2 97 98 A T H > S+ 0 0 91 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.911 124.0 48.2 -64.2 -39.9 34.3 -11.7 25.1 98 99 A K H > S+ 0 0 106 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.895 111.3 49.0 -67.7 -41.9 35.1 -11.6 21.3 99 100 A Q H > S+ 0 0 8 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.909 114.5 46.2 -60.9 -43.2 33.6 -15.1 20.7 100 101 A E H X S+ 0 0 7 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.930 114.8 46.0 -68.4 -40.9 30.5 -14.0 22.6 101 102 A E H X S+ 0 0 57 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.889 113.5 49.2 -67.6 -43.1 30.2 -10.6 20.8 102 103 A D H X S+ 0 0 48 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.904 109.5 52.6 -59.9 -43.8 30.8 -12.3 17.4 103 104 A V H X S+ 0 0 5 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.924 112.1 45.8 -58.0 -43.1 28.1 -14.9 18.2 104 105 A L H X S+ 0 0 7 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.892 110.3 53.4 -68.6 -40.7 25.6 -12.1 19.0 105 106 A L H X S+ 0 0 72 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.934 109.8 47.6 -58.0 -48.1 26.6 -10.1 15.9 106 107 A K H X S+ 0 0 58 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.890 110.2 53.1 -61.7 -40.8 25.9 -13.1 13.7 107 108 A S H X S+ 0 0 1 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.895 110.2 46.5 -60.3 -45.6 22.6 -13.8 15.4 108 109 A V H X S+ 0 0 29 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.912 114.0 48.6 -62.2 -46.7 21.3 -10.2 14.8 109 110 A E H X S+ 0 0 103 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.890 113.6 46.6 -60.3 -44.6 22.5 -10.3 11.2 110 111 A L H X S+ 0 0 18 -4,-2.7 4,-0.6 2,-0.2 -1,-0.2 0.783 115.3 45.5 -68.3 -35.8 20.8 -13.7 10.6 111 112 A I H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.4 0.847 112.4 50.9 -77.8 -37.3 17.5 -12.7 12.3 112 113 A K H X S+ 0 0 111 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.916 109.9 49.8 -64.8 -43.7 17.4 -9.3 10.5 113 114 A D H < S+ 0 0 128 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.800 117.3 43.6 -63.6 -24.9 17.9 -11.1 7.2 114 115 A L H < S+ 0 0 23 -4,-0.6 -2,-0.2 3,-0.1 -1,-0.2 0.831 128.1 20.6 -90.9 -37.7 15.1 -13.4 8.1 115 116 A T H < S- 0 0 40 -4,-2.6 -3,-0.2 2,-0.3 -2,-0.2 0.683 94.1-120.8-107.9 -25.8 12.4 -11.1 9.6 116 117 A G S < S+ 0 0 62 -4,-2.0 2,-0.3 -5,-0.4 -4,-0.1 -0.008 88.1 77.0 102.3 -26.8 13.3 -7.7 8.3 117 118 A K S S- 0 0 92 -6,-0.3 -2,-0.3 1,-0.0 -1,-0.3 -0.807 87.8-104.7-114.8 154.1 13.7 -6.2 11.7 118 119 A A - 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