==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER GLYCOSIDE HYDROLASE 11-JUL-00 1E4N . COMPND 2 MOLECULE: BETA-GLUCOSIDASE; . SOURCE 2 ORGANISM_COMMON: MAIZE; . AUTHOR M.CZJZEK,M.CICEK,D.R.BEVAN,V.ZAMBONI,B.HENRISSAT,A.ESEN . 978 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34061.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 686 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 108 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 47 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 310 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.2 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 4 2 0 6 2 4 0 2 0 2 2 2 2 2 0 2 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 6 4 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 7 2 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 . 2 2 0 0 0 0 0 0 2 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 13 A L 0 0 74 0, 0.0 5,-0.2 0, 0.0 422,-0.0 0.000 360.0 360.0 360.0 103.6 29.6 -13.6 48.2 2 14 A S >> - 0 0 45 1,-0.1 4,-1.3 3,-0.1 3,-0.9 0.075 360.0-122.0 -40.6 139.0 27.7 -15.7 50.8 3 15 A P T 34 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.740 116.6 42.8 -53.8 -31.6 25.2 -18.4 49.6 4 16 A S T 34 S+ 0 0 96 1,-0.2 -2,-0.1 0, 0.0 0, 0.0 0.618 108.2 61.0 -90.8 -17.1 22.3 -16.8 51.4 5 17 A E T <4 S+ 0 0 102 -3,-0.9 -1,-0.2 2,-0.1 -3,-0.1 0.709 81.7 103.4 -80.0 -22.2 23.5 -13.4 50.2 6 18 A I S < S- 0 0 38 -4,-1.3 418,-0.1 -5,-0.2 414,-0.0 -0.451 83.3-104.9 -67.1 128.5 23.0 -14.5 46.6 7 19 A P - 0 0 1 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.098 32.0-159.4 -53.2 147.2 19.8 -13.0 45.1 8 20 A Q > - 0 0 80 1,-0.1 3,-2.0 419,-0.0 4,-0.4 -0.946 26.7-122.5-127.7 146.9 16.7 -15.1 44.6 9 21 A R G > S+ 0 0 44 477,-0.4 3,-1.0 -2,-0.3 -1,-0.1 0.787 112.0 62.3 -61.9 -26.8 13.9 -14.3 42.2 10 22 A D G 3 S+ 0 0 132 1,-0.2 -1,-0.3 4,-0.0 4,-0.1 0.458 85.5 76.7 -78.6 1.1 11.4 -14.4 45.1 11 23 A W G < S+ 0 0 70 -3,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.783 96.3 54.0 -76.2 -28.4 13.3 -11.4 46.6 12 24 A F S < S- 0 0 7 -3,-1.0 418,-0.0 -4,-0.4 417,-0.0 -0.745 101.7 -93.4-106.9 154.4 11.6 -9.3 44.0 13 25 A P > - 0 0 57 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.151 36.9-112.0 -59.9 161.5 7.9 -8.9 43.4 14 26 A S T 3 S+ 0 0 117 1,-0.3 -2,-0.0 -4,-0.1 -4,-0.0 0.721 117.9 55.9 -68.2 -21.4 6.4 -11.1 40.6 15 27 A D T 3 S+ 0 0 120 2,-0.1 -1,-0.3 426,-0.0 2,-0.1 0.416 82.5 113.5 -91.5 1.2 5.8 -8.1 38.5 16 28 A F < - 0 0 5 -3,-1.3 2,-0.5 1,-0.1 425,-0.2 -0.380 65.5-126.2 -69.5 152.5 9.4 -7.1 38.6 17 29 A T E -a 441 0A 19 423,-2.4 425,-2.8 -2,-0.1 2,-0.4 -0.899 24.8-177.7-115.2 130.6 11.3 -7.3 35.3 18 30 A F E +a 442 0A 3 -2,-0.5 63,-2.3 423,-0.2 64,-1.4 -0.972 26.1 126.9-121.9 133.2 14.5 -9.1 34.5 19 31 A G E -ab 443 82A 2 423,-2.3 425,-2.7 -2,-0.4 2,-0.3 -0.891 45.3-110.5-162.0-169.1 16.1 -8.9 31.0 20 32 A A E -ab 444 83A 0 62,-0.9 64,-2.6 423,-0.3 2,-0.3 -0.911 26.6-146.8-135.6 163.3 19.1 -8.2 28.9 21 33 A A E +ab 445 84A 0 423,-1.9 425,-1.8 -2,-0.3 426,-1.1 -0.933 16.7 170.7-137.5 159.3 19.9 -5.4 26.5 22 34 A T - 0 0 1 62,-2.4 2,-0.4 -2,-0.3 3,-0.1 -0.883 25.9-124.4-150.0 174.9 21.8 -4.6 23.3 23 35 A S > - 0 0 0 -2,-0.3 4,-1.3 62,-0.2 3,-0.4 -0.990 23.4-120.6-131.7 141.6 22.2 -1.7 20.8 24 36 A A H >> S+ 0 0 1 -2,-0.4 4,-2.6 1,-0.2 3,-0.7 0.879 108.8 43.7 -45.1 -58.9 21.6 -1.9 17.0 25 37 A Y H 34 S+ 0 0 15 105,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.838 111.6 55.9 -62.3 -32.8 25.0 -0.8 15.7 26 38 A Q H 34 S+ 0 0 0 -3,-0.4 425,-1.9 1,-0.1 -1,-0.2 0.756 126.7 12.2 -73.2 -24.3 26.8 -3.0 18.3 27 39 A I H << S+ 0 0 6 -4,-1.3 37,-2.8 -3,-0.7 35,-1.5 0.722 107.1 75.8-123.7 -31.9 25.1 -6.3 17.3 28 40 A E < + 0 0 6 -4,-2.6 37,-2.4 -5,-0.3 38,-0.4 0.893 57.5 175.2 -51.9 -56.5 23.2 -6.1 14.0 29 41 A G + 0 0 3 -5,-0.4 31,-0.3 29,-0.4 4,-0.1 -0.474 44.5 105.6 75.9-153.6 25.9 -6.1 11.4 30 42 A A > + 0 0 3 29,-0.7 3,-1.5 1,-0.1 6,-0.2 0.903 50.8 175.9 43.9 43.6 24.6 -6.2 7.8 31 43 A W T 3 S+ 0 0 62 28,-1.5 -1,-0.1 1,-0.3 8,-0.1 0.677 72.5 22.3 -55.0 -22.4 25.7 -2.6 7.8 32 44 A N T 3 S+ 0 0 98 27,-0.2 3,-0.3 6,-0.1 -1,-0.3 0.006 97.5 113.1-137.9 32.6 24.8 -2.0 4.2 33 45 A E S X S+ 0 0 68 -3,-1.5 3,-2.2 1,-0.2 -4,-0.0 -0.629 71.7 14.4-103.5 163.8 22.3 -4.8 3.3 34 46 A D T 3 S- 0 0 68 1,-0.3 71,-0.3 -2,-0.2 72,-0.2 0.804 130.9 -55.2 43.3 44.8 18.6 -4.5 2.3 35 47 A G T 3 S+ 0 0 50 -3,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.517 86.1 159.4 74.2 5.6 18.7 -0.8 1.7 36 48 A K < - 0 0 18 -3,-2.2 55,-0.3 -6,-0.2 -1,-0.2 -0.440 36.0-130.1 -65.2 128.2 20.1 0.3 5.1 37 49 A G - 0 0 11 53,-2.4 2,-0.2 -2,-0.2 58,-0.1 -0.271 28.2 -88.9 -75.0 164.3 21.6 3.8 4.9 38 50 A E - 0 0 67 56,-0.2 97,-2.8 96,-0.1 98,-0.6 -0.472 42.6-148.8 -74.0 142.2 25.1 4.7 6.1 39 51 A S B > -J 134 0B 0 95,-0.3 4,-2.9 96,-0.2 5,-0.2 -0.689 28.6-106.8-109.2 165.8 25.4 5.8 9.8 40 52 A N H > S+ 0 0 2 93,-2.9 4,-2.5 1,-0.2 5,-0.1 0.858 124.6 47.5 -54.9 -38.6 27.8 8.2 11.5 41 53 A W H > S+ 0 0 0 2,-0.2 4,-2.8 92,-0.2 5,-0.3 0.867 107.9 52.7 -73.6 -38.0 29.4 5.1 13.1 42 54 A D H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.968 115.4 44.3 -57.0 -51.2 29.7 3.3 9.7 43 55 A H H X S+ 0 0 47 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.890 114.1 48.3 -58.0 -48.1 31.4 6.4 8.4 44 56 A F H X S+ 0 0 5 -4,-2.5 4,-2.4 -5,-0.2 7,-0.2 0.927 114.1 44.3 -63.1 -49.8 33.6 6.9 11.5 45 57 A C H < S+ 0 0 2 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.926 117.7 44.9 -63.0 -45.2 34.9 3.3 11.6 46 58 A H H < S+ 0 0 62 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.901 122.4 36.4 -66.7 -41.1 35.4 3.1 7.9 47 59 A N H < S+ 0 0 83 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.696 129.9 30.2 -86.8 -20.8 37.1 6.4 7.6 48 60 A H >< + 0 0 26 -4,-2.4 3,-3.3 -5,-0.2 4,-0.2 -0.282 59.5 151.2-135.3 54.1 39.0 6.4 10.9 49 61 A P G > S+ 0 0 59 0, 0.0 3,-1.6 0, 0.0 6,-0.3 0.783 75.0 69.0 -55.0 -22.8 39.9 2.8 11.8 50 62 A E G 3 S+ 0 0 111 1,-0.3 5,-0.1 -3,-0.1 -5,-0.1 0.707 90.2 62.2 -69.0 -17.2 42.8 4.3 13.6 51 63 A R G < S+ 0 0 80 -3,-3.3 2,-0.4 -7,-0.2 -1,-0.3 0.405 89.8 79.1 -88.4 1.1 40.3 5.7 16.1 52 64 A I S X S- 0 0 5 -3,-1.6 3,-1.9 -4,-0.2 403,-0.2 -0.927 87.2-125.9-109.1 134.9 39.2 2.3 17.2 53 65 A L T 3 S+ 0 0 127 401,-4.0 402,-0.1 -2,-0.4 -1,-0.1 0.845 110.7 22.3 -47.7 -45.2 41.5 0.4 19.6 54 66 A D T 3 S- 0 0 68 400,-0.2 -1,-0.3 -3,-0.0 -4,-0.1 0.085 110.6-115.1-112.0 20.9 41.8 -2.7 17.5 55 67 A G < + 0 0 37 -3,-1.9 -2,-0.1 -6,-0.3 -5,-0.1 0.751 69.4 137.7 52.8 31.2 40.9 -0.9 14.3 56 68 A S - 0 0 21 398,-0.1 2,-0.3 -7,-0.1 -1,-0.1 -0.240 36.7-156.9 -95.0-174.4 37.6 -2.8 13.8 57 69 A N - 0 0 49 -2,-0.1 4,-0.4 4,-0.0 3,-0.3 -0.898 29.0-110.5-151.0 176.9 34.1 -1.9 12.8 58 70 A S + 0 0 1 -2,-0.3 -29,-0.4 1,-0.2 -27,-0.1 -0.063 66.9 128.2-110.1 36.2 30.7 -3.3 13.2 59 71 A D S S+ 0 0 39 1,-0.2 -28,-1.5 -30,-0.1 -29,-0.7 0.859 98.9 8.9 -55.9 -34.7 30.0 -4.4 9.6 60 72 A I S > S+ 0 0 97 -31,-0.3 3,-2.7 -3,-0.3 2,-0.4 0.746 85.9 164.7-111.5 -46.3 29.1 -7.7 11.1 61 73 A G T 3 S- 0 0 1 -4,-0.4 -34,-0.2 1,-0.3 -33,-0.2 -0.484 84.0 -25.8 64.4-119.5 29.0 -7.2 14.9 62 74 A A T 3 S- 0 0 0 -35,-1.5 -1,-0.3 -2,-0.4 -34,-0.1 0.189 87.1-122.9-106.8 9.4 27.2 -10.1 16.4 63 75 A N X> + 0 0 28 -3,-2.7 4,-2.6 -36,-0.1 3,-1.5 0.796 57.8 155.6 52.0 34.2 25.4 -10.5 13.0 64 76 A S H 3> + 0 0 0 -37,-2.8 4,-0.7 1,-0.3 -36,-0.2 0.589 57.9 73.9 -65.8 -12.8 22.1 -10.1 14.9 65 77 A Y H 34 S+ 0 0 22 -37,-2.4 -1,-0.3 -38,-0.3 -36,-0.1 0.838 115.5 22.7 -69.7 -29.8 20.4 -8.9 11.7 66 78 A H H <4 S+ 0 0 90 -3,-1.5 3,-0.4 -38,-0.4 -2,-0.2 0.771 129.6 45.9-102.0 -35.7 20.6 -12.5 10.5 67 79 A M H >X S+ 0 0 39 -4,-2.6 4,-1.4 -39,-0.2 3,-1.1 0.158 71.4 116.5 -97.1 21.6 20.9 -14.3 13.8 68 80 A Y H 3X + 0 0 33 -4,-0.7 4,-2.2 1,-0.3 5,-0.2 0.816 68.8 65.5 -59.0 -31.2 18.1 -12.5 15.8 69 81 A K H 3> S+ 0 0 133 -3,-0.4 4,-0.9 1,-0.2 -1,-0.3 0.875 103.1 46.8 -59.2 -37.7 16.2 -15.7 16.1 70 82 A T H <> S+ 0 0 60 -3,-1.1 4,-2.5 2,-0.2 -1,-0.2 0.844 106.6 58.0 -72.8 -34.2 18.9 -17.2 18.3 71 83 A D H X S+ 0 0 2 -4,-1.4 4,-1.9 1,-0.2 -2,-0.2 0.959 107.9 46.2 -58.6 -49.6 19.1 -14.0 20.3 72 84 A V H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.748 110.0 57.3 -63.2 -25.4 15.4 -14.5 21.2 73 85 A R H X S+ 0 0 86 -4,-0.9 4,-3.0 -5,-0.2 -1,-0.2 0.919 105.2 46.9 -72.9 -47.0 16.2 -18.1 21.9 74 86 A L H X S+ 0 0 11 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.868 112.5 53.1 -61.3 -36.6 18.9 -17.4 24.6 75 87 A L H X>S+ 0 0 0 -4,-1.9 5,-2.5 -5,-0.2 4,-0.7 0.940 110.9 45.2 -63.0 -49.2 16.5 -14.9 26.1 76 88 A K H ><5S+ 0 0 105 -4,-2.0 3,-1.7 1,-0.2 -2,-0.2 0.966 112.8 50.7 -59.1 -54.4 13.7 -17.5 26.3 77 89 A E H 3<5S+ 0 0 87 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.848 109.2 50.5 -53.2 -38.7 16.1 -20.1 27.7 78 90 A M H 3<5S- 0 0 0 -4,-2.1 409,-0.4 -5,-0.2 -1,-0.3 0.650 112.8-123.1 -76.2 -12.4 17.3 -17.7 30.4 79 91 A G T <<5 - 0 0 25 -3,-1.7 -3,-0.2 -4,-0.7 2,-0.2 0.807 43.9-179.3 74.7 30.3 13.7 -17.1 31.2 80 92 A M < - 0 0 8 -5,-2.5 -61,-0.2 -6,-0.2 -1,-0.2 -0.428 26.1-149.8 -67.5 135.8 14.1 -13.3 30.6 81 93 A D S S+ 0 0 58 -63,-2.3 42,-2.4 -2,-0.2 2,-0.3 0.802 75.2 0.4 -74.0 -32.0 11.0 -11.2 31.2 82 94 A A E -bc 19 123A 0 -64,-1.4 -62,-0.9 40,-0.3 2,-0.4 -0.935 60.0-136.5-150.8 172.1 12.0 -8.6 28.7 83 95 A Y E -bc 20 124A 4 40,-2.9 42,-3.3 -2,-0.3 2,-0.6 -0.992 9.6-154.0-140.3 127.1 14.5 -7.6 26.1 84 96 A R E +bc 21 125A 0 -64,-2.6 -62,-2.4 -2,-0.4 2,-0.3 -0.902 30.9 148.8-105.5 118.0 15.9 -4.1 25.5 85 97 A F E - c 0 126A 5 40,-1.7 42,-3.2 -2,-0.6 2,-0.3 -0.893 34.0-125.5-138.7 166.7 17.2 -3.4 22.0 86 98 A S E - c 0 127A 2 -2,-0.3 2,-0.5 40,-0.2 42,-0.2 -0.746 14.1-122.1-117.3 166.6 17.4 -0.4 19.8 87 99 A I - 0 0 0 40,-2.1 2,-0.7 -2,-0.3 43,-0.3 -0.914 25.5-124.7-108.4 129.4 16.3 0.5 16.3 88 100 A S >> - 0 0 4 -2,-0.5 4,-1.1 1,-0.2 3,-0.9 -0.643 15.7-154.5 -75.4 110.8 18.9 1.6 13.7 89 101 A W H >> S+ 0 0 0 -2,-0.7 4,-3.0 43,-0.5 3,-0.9 0.916 93.4 49.7 -51.4 -51.3 17.7 5.0 12.4 90 102 A P H 34 S+ 0 0 0 0, 0.0 -53,-2.4 0, 0.0 -1,-0.3 0.731 106.8 56.4 -64.6 -20.7 19.5 4.6 9.1 91 103 A R H <4 S+ 0 0 2 -3,-0.9 15,-0.5 -55,-0.3 16,-0.2 0.729 114.1 38.9 -81.8 -22.0 18.0 1.2 8.6 92 104 A I H << S+ 0 0 0 -4,-1.1 11,-2.8 -3,-0.9 15,-0.2 0.844 135.3 20.4 -90.6 -42.9 14.5 2.6 8.9 93 105 A L S >< S- 0 0 0 -4,-3.0 3,-2.8 9,-0.2 -1,-0.2 -0.780 70.8-166.1-129.8 86.6 15.1 5.8 7.0 94 106 A P T 3 S+ 0 0 31 0, 0.0 42,-0.4 0, 0.0 -56,-0.2 0.765 97.2 33.4 -40.4 -38.5 18.2 5.3 4.8 95 107 A K T 3 S- 0 0 129 6,-0.4 3,-0.1 2,-0.3 4,-0.1 0.411 111.3-124.5 -99.8 -1.4 18.5 9.1 4.2 96 108 A G S < S+ 0 0 0 -3,-2.8 2,-0.2 1,-0.2 63,-0.2 0.444 77.2 94.7 73.6 0.7 17.1 9.7 7.7 97 109 A T S > S- 0 0 15 4,-0.1 4,-0.7 1,-0.1 -2,-0.3 -0.718 83.0-113.8-121.6 171.2 14.3 11.9 6.4 98 110 A K T >4 S+ 0 0 128 -2,-0.2 3,-1.5 1,-0.2 -1,-0.1 0.956 119.4 44.3 -65.7 -52.1 10.6 11.5 5.4 99 111 A E T 34 S+ 0 0 142 1,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.764 101.4 71.0 -63.8 -25.7 11.2 12.3 1.7 100 112 A G T 34 S- 0 0 18 1,-0.1 -1,-0.3 -5,-0.1 -2,-0.2 0.828 108.7-128.6 -59.7 -30.3 14.2 9.9 2.0 101 113 A G << - 0 0 28 -3,-1.5 2,-0.4 -4,-0.7 -6,-0.4 0.128 13.7 -82.3 95.7 149.6 11.6 7.2 2.3 102 114 A I - 0 0 69 -9,-0.1 -9,-0.2 -4,-0.1 -10,-0.1 -0.741 37.8-131.4 -89.3 132.4 11.0 4.3 4.7 103 115 A N >> - 0 0 13 -11,-2.8 4,-1.8 -2,-0.4 3,-0.8 -0.755 11.1-156.1 -87.6 109.6 13.0 1.2 4.1 104 116 A P H 3> S+ 0 0 91 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.744 91.3 58.5 -53.2 -30.7 10.6 -1.8 4.1 105 117 A D H 3> S+ 0 0 54 -71,-0.3 4,-2.8 2,-0.2 5,-0.1 0.902 105.3 49.3 -69.8 -38.8 13.4 -4.2 5.0 106 118 A G H <> S+ 0 0 0 -3,-0.8 4,-2.1 -15,-0.5 5,-0.3 0.955 112.5 47.3 -62.7 -49.5 14.2 -2.3 8.2 107 119 A I H X S+ 0 0 20 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.912 112.5 51.1 -56.4 -45.5 10.6 -2.2 9.1 108 120 A K H X S+ 0 0 132 -4,-2.4 4,-3.1 2,-0.2 5,-0.2 0.945 108.1 51.2 -58.2 -52.1 10.4 -6.0 8.4 109 121 A Y H X S+ 0 0 13 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.933 115.2 40.0 -52.8 -54.9 13.4 -6.8 10.5 110 122 A Y H X S+ 0 0 1 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.870 114.5 54.2 -65.6 -35.4 12.2 -5.0 13.7 111 123 A R H X S+ 0 0 66 -4,-2.4 4,-2.2 -5,-0.3 -2,-0.2 0.923 111.1 46.5 -62.7 -45.0 8.6 -6.2 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-14.1 26.1 122 134 A I < - 0 0 2 -5,-2.7 -40,-0.3 -6,-0.2 -1,-0.2 -0.921 48.9-132.2-108.7 123.4 9.4 -11.6 26.2 123 135 A E E -c 82 0A 44 -42,-2.4 -40,-2.9 -2,-0.5 2,-0.6 -0.585 19.2-133.6 -76.3 125.1 8.5 -8.0 26.6 124 136 A P E -c 83 0A 0 0, 0.0 2,-0.8 0, 0.0 49,-0.6 -0.703 15.8-167.6 -85.3 117.1 10.2 -5.7 24.1 125 137 A Y E -cd 84 173A 6 -42,-3.3 -40,-1.7 -2,-0.6 2,-0.6 -0.893 19.4-156.0-102.5 103.1 11.8 -2.5 25.5 126 138 A V E -cd 85 174A 0 47,-2.0 49,-2.5 -2,-0.8 2,-0.7 -0.732 12.6-159.3 -91.8 117.4 12.6 -0.5 22.4 127 139 A T E -cd 86 175A 0 -42,-3.2 -40,-2.1 -2,-0.6 49,-0.2 -0.836 4.4-162.4 -92.1 117.1 15.3 2.2 22.3 128 140 A I E S+ 0 0 0 47,-3.2 2,-0.4 -2,-0.7 48,-0.2 0.929 74.5 26.0 -66.0 -45.7 14.6 4.5 19.4 129 141 A F E + d 0 177A 2 47,-1.3 49,-0.8 46,-0.5 -1,-0.2 -0.964 50.9 164.1-130.0 126.3 18.0 6.0 19.3 130 142 A H S S- 0 0 4 -2,-0.4 -105,-0.2 -43,-0.3 47,-0.1 -0.451 77.4 -69.4-133.8 62.5 21.4 4.7 20.5 131 143 A W S S+ 0 0 11 1,-0.1 2,-1.5 47,-0.1 -91,-0.1 0.216 96.9 122.4 76.6 -12.0 24.0 6.9 18.8 132 144 A D + 0 0 1 -45,-0.1 -43,-0.5 -92,-0.1 -1,-0.1 -0.566 35.8 174.8 -87.3 79.9 23.4 5.7 15.2 133 145 A V - 0 0 0 -2,-1.5 -93,-2.9 -44,-0.1 -92,-0.2 -0.685 41.4-104.2 -84.3 133.1 22.6 8.9 13.4 134 146 A P B >> -J 39 0B 0 0, 0.0 4,-1.5 0, 0.0 3,-1.0 -0.372 23.3-134.3 -58.7 128.8 22.1 8.4 9.6 135 147 A Q H 3> S+ 0 0 14 -97,-2.8 4,-2.3 1,-0.3 5,-0.3 0.807 102.8 68.8 -55.5 -30.6 25.3 9.8 7.9 136 148 A A H 3> S+ 0 0 36 -98,-0.6 4,-1.8 -42,-0.4 -1,-0.3 0.919 103.5 41.9 -55.5 -44.7 22.9 11.6 5.5 137 149 A L H <> S+ 0 0 0 -3,-1.0 4,-2.5 1,-0.2 6,-1.6 0.841 109.2 60.9 -71.4 -32.3 21.7 13.9 8.2 138 150 A E H X S+ 0 0 18 -4,-1.5 4,-1.6 4,-0.3 -2,-0.2 0.896 110.9 38.2 -61.9 -41.8 25.3 14.3 9.5 139 151 A E H < S+ 0 0 134 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.821 114.1 56.0 -79.1 -32.5 26.5 15.8 6.2 140 152 A K H < S- 0 0 129 -4,-1.8 -2,-0.2 -5,-0.3 -3,-0.2 0.931 140.2 -16.1 -66.7 -47.2 23.3 17.8 5.7 141 153 A Y H < S- 0 0 37 -4,-2.5 6,-0.3 -5,-0.1 -3,-0.2 0.200 95.1 -94.6-147.0 22.1 23.4 19.6 9.0 142 154 A G >< - 0 0 22 -4,-1.6 3,-1.9 -5,-0.4 -4,-0.3 0.708 57.0-113.6 71.8 19.4 25.8 17.8 11.3 143 155 A G G > S+ 0 0 0 -6,-1.6 3,-2.6 1,-0.3 9,-0.3 -0.298 94.6 6.9 57.5-128.0 23.1 15.8 12.9 144 156 A F G 3 S+ 0 0 0 1,-0.3 77,-0.4 8,-0.1 -1,-0.3 0.473 121.7 71.8 -67.4 0.2 22.5 16.7 16.6 145 157 A L G < + 0 0 22 -3,-1.9 -1,-0.3 76,-0.1 -2,-0.2 0.568 68.6 144.7 -87.3 -9.0 25.0 19.6 16.1 146 158 A D X - 0 0 6 -3,-2.6 3,-1.3 1,-0.2 -4,-0.1 0.012 41.4-157.0 -32.8 104.4 22.2 21.2 14.1 147 159 A K T 3 S+ 0 0 192 1,-0.3 -1,-0.2 -6,-0.3 -5,-0.1 0.661 88.0 61.7 -66.0 -16.2 22.7 24.9 14.9 148 160 A S T 3 S- 0 0 63 -7,-0.1 -1,-0.3 1,-0.0 -2,-0.1 0.684 91.7-143.7 -83.5 -18.9 19.1 25.6 14.0 149 161 A H S < S+ 0 0 58 -3,-1.3 -2,-0.1 1,-0.1 -5,-0.0 0.832 84.2 75.9 58.5 33.3 17.7 23.3 16.7 150 162 A K S > S+ 0 0 114 3,-0.1 4,-2.6 4,-0.0 5,-0.2 0.564 79.7 54.6-137.2 -45.9 14.9 22.4 14.2 151 163 A S H > S+ 0 0 32 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.967 112.0 41.6 -62.4 -58.9 16.1 20.1 11.5 152 164 A I H > S+ 0 0 0 -9,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.839 115.9 54.8 -60.4 -31.2 17.5 17.3 13.7 153 165 A V H > S+ 0 0 11 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.949 110.7 42.0 -67.5 -50.7 14.5 17.7 15.9 154 166 A E H X S+ 0 0 102 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.911 115.0 50.1 -65.5 -41.3 11.9 17.3 13.1 155 167 A D H X S+ 0 0 18 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.896 112.7 47.1 -66.4 -37.0 13.8 14.4 11.5 156 168 A Y H X S+ 0 0 0 -4,-1.9 4,-3.2 -5,-0.3 -2,-0.2 0.935 110.9 52.0 -66.7 -45.6 14.1 12.5 14.8 157 169 A T H X S+ 0 0 22 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.889 111.4 46.7 -58.2 -41.8 10.4 13.2 15.6 158 170 A Y H X S+ 0 0 48 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.952 111.6 50.7 -64.1 -49.7 9.4 11.7 12.2 159 171 A F H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.3 -2,-0.2 0.913 109.6 51.7 -52.2 -43.3 11.7 8.7 12.8 160 172 A A H X S+ 0 0 0 -4,-3.2 4,-2.6 1,-0.2 -1,-0.3 0.904 108.6 52.4 -59.2 -41.4 10.0 8.4 16.1 161 173 A K H X S+ 0 0 75 -4,-2.0 4,-3.7 1,-0.2 -2,-0.2 0.917 104.0 53.9 -61.2 -48.1 6.7 8.4 14.2 162 174 A V H X S+ 0 0 1 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.857 112.4 46.6 -57.2 -35.4 7.7 5.7 11.8 163 175 A C H X S+ 0 0 0 -4,-1.7 4,-2.2 -5,-0.2 5,-0.5 0.939 114.0 45.4 -73.3 -46.6 8.5 3.5 14.8 164 176 A F H X S+ 0 0 2 -4,-2.6 4,-2.2 3,-0.2 5,-0.3 0.919 115.3 50.3 -61.5 -41.8 5.3 4.4 16.7 165 177 A D H < S+ 0 0 76 -4,-3.7 4,-0.2 1,-0.2 -2,-0.2 0.918 119.3 33.5 -62.2 -48.1 3.4 3.8 13.4 166 178 A N H < S+ 0 0 52 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.646 136.9 19.7 -86.3 -15.6 4.9 0.4 12.6 167 179 A F H >X S+ 0 0 0 -4,-2.2 4,-3.1 -5,-0.2 3,-1.7 0.513 88.6 100.5-131.2 -8.3 5.4 -0.9 16.1 168 180 A G T 3< S+ 0 0 5 -4,-2.2 -3,-0.1 -5,-0.5 -4,-0.1 0.810 83.9 56.3 -48.9 -37.1 3.1 1.0 18.5 169 181 A D T 34 S+ 0 0 82 -5,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.784 120.2 29.3 -67.7 -28.1 0.5 -1.8 18.5 170 182 A K T <4 S+ 0 0 74 -3,-1.7 2,-0.6 1,-0.1 -2,-0.2 0.690 106.2 75.9-106.6 -24.4 3.1 -4.3 19.7 171 183 A V < + 0 0 0 -4,-3.1 3,-0.1 -7,-0.1 -1,-0.1 -0.827 44.4 173.4 -97.8 123.0 5.6 -2.2 21.7 172 184 A K 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> S+ 0 0 17 2,-0.2 4,-2.5 3,-0.2 5,-0.3 0.903 113.0 51.5 -67.1 -41.3 28.0 9.7 26.9 183 195 A F H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 5,-0.3 0.975 116.0 37.2 -60.0 -59.0 27.0 10.4 23.4 184 196 A T H X>S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 5,-0.5 0.926 120.8 46.5 -62.8 -45.0 27.4 14.2 23.5 185 197 A S H X>S+ 0 0 4 -4,-2.4 5,-2.2 -5,-0.3 4,-1.2 0.907 120.1 36.7 -65.5 -43.0 30.4 14.2 25.7 186 198 A F H <5S+ 0 0 72 -4,-2.5 7,-2.6 -5,-0.3 6,-0.5 0.751 120.2 46.1 -82.6 -25.1 32.4 11.5 23.8 187 199 A S H <5S+ 0 0 0 -4,-2.2 10,-1.8 -5,-0.3 9,-0.5 0.784 135.1 11.5 -87.3 -28.9 31.3 12.4 20.3 188 200 A Y H <5S+ 0 0 0 -4,-1.8 26,-0.2 -5,-0.3 22,-0.2 0.485 129.6 47.9-126.2 -10.6 31.9 16.1 20.7 189 201 A G T < S- 0 0 6 -7,-2.6 3,-1.8 4,-0.2 4,-0.3 -0.726 101.5 -45.6-107.3 159.5 33.0 8.6 19.4 194 206 A A T 3 S+ 0 0 0 1,-0.3 -153,-0.1 -2,-0.3 -1,-0.1 -0.332 125.6 25.8 -56.9 141.9 31.8 9.3 15.8 195 207 A P T 3 S- 0 0 26 0, 0.0 -1,-0.3 0, 0.0 -7,-0.1 -0.996 94.6-137.5 -83.1 -2.8 32.2 11.8 14.2 196 208 A G < + 0 0 0 -3,-1.8 10,-2.9 -9,-0.5 2,-0.3 0.854 38.6 162.8 89.9 40.7 35.3 12.4 16.3 197 209 A R B +k 206 0C 62 -10,-1.8 2,-0.3 -4,-0.3 -1,-0.2 -0.688 0.6 147.5 -96.7 145.1 35.0 16.2 17.0 198 210 A a - 0 0 0 8,-1.5 11,-2.2 -2,-0.3 -9,-0.1 -0.978 51.9 -67.8-164.4 163.6 36.8 18.1 19.7 199 211 A S > - 0 0 20 -10,-0.5 3,-1.7 -2,-0.3 11,-0.2 -0.264 66.2 -89.4 -59.4 144.0 38.4 21.5 20.5 200 212 A P T 3 S+ 0 0 90 0, 0.0 8,-0.1 0, 0.0 -1,-0.1 -0.162 116.6 36.9 -50.6 148.9 41.4 22.4 18.4 201 213 A G T 3 S+ 0 0 82 1,-0.3 2,-0.2 6,-0.3 -2,-0.1 0.401 95.9 109.4 86.6 -5.9 44.6 21.2 20.1 202 214 A L S < S- 0 0 52 -3,-1.7 2,-1.1 -4,-0.1 -1,-0.3 -0.663 78.2-105.6-101.4 161.2 42.9 18.0 21.4 203 215 A D S S+ 0 0 136 -2,-0.2 2,-0.3 -3,-0.1 -4,-0.1 -0.696 72.3 106.2 -93.3 92.7 43.6 14.5 20.2 204 216 A a S S- 0 0 6 -2,-1.1 -6,-0.1 -6,-0.1 -12,-0.1 -0.962 80.7 -96.0-155.4 162.5 40.7 13.4 18.0 205 217 A A S S+ 0 0 20 -14,-0.4 -8,-0.2 -2,-0.3 -9,-0.1 0.827 119.3 30.8 -52.6 -39.0 40.1 12.8 14.3 206 218 A Y B > +k 197 0C 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