==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JUN-02 1LZK . COMPND 2 MOLECULE: HEROIN ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP.; . AUTHOR X.ZHU,N.A.LARSEN,A.BASRAN,N.C.BRUCE,I.A.WILSON . 317 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12970.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 4.4 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 . 1 0.3 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 . 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 . 27 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 30.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 2 0 0 0 0 0 1 1 1 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 2 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 PARALLEL BRIDGES PER LADDER . 0 0 0 1 0 0 0 1 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 1 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 2 A T 0 0 170 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -3.8 76.2 19.3 -25.2 2 3 A T + 0 0 119 1,-0.3 0, 0.0 2,-0.1 0, 0.0 0.902 360.0 17.9 -63.1 -41.0 75.2 22.7 -23.7 3 4 A F S > S+ 0 0 54 1,-0.1 3,-1.7 3,-0.0 -1,-0.3 -0.704 73.8 176.8-135.1 78.9 76.4 21.3 -20.3 4 5 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.713 76.1 62.2 -67.2 -15.8 78.6 18.3 -21.0 5 6 A T T 3 S+ 0 0 74 2,-0.1 252,-0.1 -4,-0.1 253,-0.0 0.649 79.4 114.6 -83.9 -11.5 79.4 17.7 -17.3 6 7 A L S < S- 0 0 17 -3,-1.7 281,-0.2 1,-0.1 280,-0.1 -0.303 80.1-106.9 -54.7 133.4 75.8 17.1 -16.6 7 8 A D > - 0 0 32 279,-2.3 4,-1.6 1,-0.1 3,-0.2 -0.317 28.6-126.1 -49.1 133.4 74.8 13.6 -15.5 8 9 A P H > S+ 0 0 102 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.890 110.7 56.6 -60.6 -34.2 73.1 12.0 -18.5 9 10 A E H > S+ 0 0 97 1,-0.3 4,-0.7 2,-0.2 3,-0.1 0.933 113.5 39.1 -61.7 -41.2 70.1 11.1 -16.3 10 11 A L H 4 S+ 0 0 0 1,-0.2 -1,-0.3 -3,-0.2 -4,-0.1 0.676 105.8 73.8 -75.3 -18.8 69.8 14.8 -15.4 11 12 A A H < S+ 0 0 43 -4,-1.6 3,-0.2 1,-0.1 -2,-0.2 0.954 92.7 49.9 -60.2 -57.9 70.6 15.4 -19.0 12 13 A A H >< S+ 0 0 68 -4,-1.7 2,-3.7 1,-0.2 3,-1.3 0.925 100.3 63.3 -38.0 -75.6 67.2 14.3 -20.3 13 14 A A T 3< S+ 0 0 22 -4,-0.7 -1,-0.2 1,-0.3 4,-0.1 -0.187 82.6 82.9 -52.0 48.9 65.1 16.4 -17.9 14 15 A L T 3 S+ 0 0 48 -2,-3.7 -1,-0.3 -3,-0.2 -2,-0.1 0.462 78.5 59.9-134.6 -12.0 66.3 19.8 -19.1 15 16 A T S < S+ 0 0 117 -3,-1.3 -2,-0.1 -4,-0.1 -3,-0.1 0.914 108.0 46.8 -74.2 -46.3 64.2 20.4 -22.2 16 17 A X S S+ 0 0 129 -4,-0.3 -1,-0.1 2,-0.0 -3,-0.1 0.964 84.3 109.5 -58.6 -55.0 61.0 20.2 -20.2 17 18 A L - 0 0 42 1,-0.1 190,-0.1 -4,-0.1 -3,-0.0 0.237 63.9-141.3 -28.7 104.6 62.2 22.6 -17.3 18 19 A P - 0 0 64 0, 0.0 2,-0.4 0, 0.0 189,-0.1 -0.350 22.1-105.4 -68.7 158.7 60.3 25.9 -17.6 19 20 A K - 0 0 144 187,-0.1 2,-0.7 2,-0.0 12,-0.1 -0.693 21.2-154.9 -80.7 134.9 62.2 29.1 -16.9 20 21 A V - 0 0 24 -2,-0.4 2,-0.7 187,-0.2 8,-0.1 -0.886 18.1-171.8-104.9 93.4 61.6 30.8 -13.6 21 22 A D > - 0 0 71 -2,-0.7 3,-1.7 3,-0.2 7,-0.3 -0.814 17.6-157.3 -98.6 118.3 62.4 34.4 -14.4 22 23 A F T 3 S+ 0 0 1 -2,-0.7 3,-0.2 1,-0.3 -1,-0.1 0.697 83.8 78.6 -63.2 -19.8 62.5 36.6 -11.4 23 24 A A T 3 S+ 0 0 68 1,-0.3 2,-0.6 2,-0.1 -1,-0.3 0.777 98.8 41.3 -63.0 -29.9 62.0 39.7 -13.5 24 25 A D S <> S+ 0 0 71 -3,-1.7 4,-2.5 1,-0.2 -1,-0.3 -0.868 73.3 178.1-115.9 93.3 58.2 38.9 -13.8 25 26 A L H > S+ 0 0 14 -2,-0.6 4,-2.8 -3,-0.2 5,-0.3 0.916 75.3 55.5 -69.8 -44.1 57.3 37.8 -10.3 26 27 A P H > S+ 0 0 96 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.913 115.2 39.7 -49.1 -46.1 53.6 37.2 -11.0 27 28 A N H > S+ 0 0 93 2,-0.2 4,-3.6 1,-0.2 5,-0.3 0.903 113.8 55.0 -75.1 -34.4 54.4 34.8 -13.8 28 29 A A H X S+ 0 0 3 -4,-2.5 4,-2.2 -7,-0.3 -1,-0.2 0.883 110.0 46.0 -61.4 -40.9 57.3 33.3 -11.9 29 30 A R H X S+ 0 0 54 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.804 114.7 50.2 -66.3 -31.5 55.1 32.5 -8.9 30 31 A A H X S+ 0 0 53 -4,-1.1 4,-2.0 -5,-0.3 -2,-0.2 0.939 111.4 44.3 -77.7 -48.8 52.5 31.1 -11.4 31 32 A T H X S+ 0 0 37 -4,-3.6 4,-2.6 1,-0.2 5,-0.2 0.952 117.8 48.4 -61.5 -43.1 54.9 28.9 -13.2 32 33 A Y H X S+ 0 0 48 -4,-2.2 4,-2.9 -5,-0.3 5,-0.3 0.934 109.1 49.9 -61.3 -48.7 56.3 27.8 -9.9 33 34 A D H X S+ 0 0 73 -4,-2.5 4,-3.0 1,-0.2 -1,-0.2 0.894 110.7 53.1 -64.6 -29.5 53.0 27.1 -8.2 34 35 A A H X S+ 0 0 65 -4,-2.0 4,-1.8 2,-0.2 5,-0.3 0.970 108.7 46.5 -72.4 -45.7 52.0 25.0 -11.2 35 36 A L H X S+ 0 0 79 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.923 119.0 43.5 -63.1 -35.3 55.1 22.8 -11.2 36 37 A I H >X S+ 0 0 14 -4,-2.9 4,-1.7 -5,-0.2 3,-0.7 0.956 110.3 55.7 -65.0 -48.9 54.6 22.3 -7.4 37 38 A G H 3X S+ 0 0 39 -4,-3.0 4,-1.2 -5,-0.3 -2,-0.2 0.883 104.1 49.4 -61.1 -39.0 50.9 21.8 -7.5 38 39 A A H 3< S+ 0 0 74 -4,-1.8 4,-0.4 -5,-0.2 -1,-0.3 0.859 111.2 51.8 -71.8 -22.5 50.7 18.9 -10.0 39 40 A X H X< S+ 0 0 72 -4,-0.7 3,-0.6 -3,-0.7 4,-0.2 0.836 105.4 53.6 -82.0 -28.7 53.4 17.0 -8.0 40 41 A L H >< S+ 0 0 17 -4,-1.7 3,-2.1 1,-0.2 -1,-0.2 0.847 91.0 77.0 -71.7 -30.8 51.7 17.3 -4.7 41 42 A A T 3< S+ 0 0 84 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.778 101.4 37.6 -54.8 -32.6 48.4 15.9 -5.9 42 43 A D T < S+ 0 0 135 -3,-0.6 -1,-0.3 -4,-0.4 -2,-0.2 0.408 85.9 131.2-100.9 2.6 49.7 12.4 -5.9 43 44 A L < - 0 0 47 -3,-2.1 2,-0.4 -4,-0.2 -3,-0.0 -0.364 52.1-134.8 -62.7 131.3 51.8 12.6 -2.7 44 45 A S - 0 0 66 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.1 -0.738 18.9-173.3 -85.7 130.3 51.2 9.8 -0.2 45 46 A F > + 0 0 79 -2,-0.4 3,-2.3 3,-0.0 -1,-0.1 0.121 32.2 151.5-104.7 15.4 50.7 10.7 3.6 46 47 A D T 3 + 0 0 118 1,-0.3 3,-0.1 3,-0.0 -2,-0.1 -0.297 69.0 9.8 -46.0 125.9 50.8 7.0 4.6 47 48 A G T 3 S+ 0 0 31 1,-0.2 25,-2.9 24,-0.1 2,-0.3 0.366 116.3 80.0 81.4 0.6 52.1 6.6 8.1 48 49 A V E < -A 71 0A 10 -3,-2.3 2,-0.3 23,-0.3 -1,-0.2 -0.893 60.8-144.6-133.2 163.7 52.1 10.3 9.0 49 50 A S E -A 70 0A 53 21,-2.5 21,-2.6 -2,-0.3 2,-0.4 -0.909 10.2-156.2-122.2 152.1 49.7 13.1 10.2 50 51 A L E +A 69 0A 54 -2,-0.3 2,-0.3 19,-0.2 19,-0.2 -0.997 17.6 165.6-130.1 127.8 49.7 16.8 9.3 51 52 A R E -A 68 0A 128 17,-2.3 17,-3.0 -2,-0.4 2,-0.4 -0.970 34.6-114.8-137.3 155.2 48.1 19.6 11.3 52 53 A E E -A 67 0A 106 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.741 27.6-168.1 -91.7 131.1 48.5 23.3 11.2 53 54 A L E -A 66 0A 5 13,-3.0 13,-2.4 -2,-0.4 2,-0.5 -0.821 12.8-142.0-108.9 156.5 50.1 25.2 14.2 54 55 A S E -A 65 0A 44 -2,-0.3 11,-0.2 11,-0.2 9,-0.1 -0.959 13.5-166.5-121.8 112.8 50.1 28.9 14.7 55 56 A A E -A 64 0A 0 9,-3.0 9,-3.1 -2,-0.5 80,-0.1 -0.786 30.1-111.9 -92.9 131.8 53.3 30.5 16.2 56 57 A P - 0 0 88 0, 0.0 7,-0.2 0, 0.0 82,-0.1 -0.437 37.9-117.6 -57.4 135.0 53.0 34.1 17.4 57 58 A G - 0 0 16 4,-0.8 2,-0.1 1,-0.1 6,-0.1 -0.266 30.1 -98.3 -64.3 158.6 55.0 36.5 15.2 58 59 A L S > S- 0 0 32 4,-0.2 3,-2.6 69,-0.1 -1,-0.1 -0.486 89.8 -10.7 -70.0 154.9 57.9 38.4 16.5 59 60 A D T 3 S- 0 0 152 1,-0.3 -2,-0.1 -2,-0.1 0, 0.0 -0.232 135.5 -26.0 56.2-139.1 57.3 42.0 17.5 60 61 A G T 3 S+ 0 0 82 2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.335 104.2 136.0 -86.5 15.4 53.8 43.1 16.3 61 62 A D < - 0 0 46 -3,-2.6 -4,-0.8 1,-0.1 3,-0.1 -0.162 58.0-100.7 -74.3 156.4 53.9 40.6 13.5 62 63 A P - 0 0 81 0, 0.0 -4,-0.2 0, 0.0 -1,-0.1 -0.134 52.4 -77.2 -62.9 161.3 51.1 38.3 12.4 63 64 A E - 0 0 125 -7,-0.2 2,-0.6 -6,-0.1 68,-0.0 -0.251 41.9-133.8 -55.1 144.0 50.9 34.6 13.4 64 65 A V E -A 55 0A 3 -9,-3.1 -9,-3.0 -3,-0.1 2,-0.2 -0.927 17.3-139.0-106.8 117.8 53.2 32.3 11.5 65 66 A K E -A 54 0A 66 -2,-0.6 51,-2.9 51,-0.5 2,-0.4 -0.499 15.5-162.1 -79.1 147.5 51.6 29.1 10.3 66 67 A I E -AB 53 115A 0 -13,-2.4 -13,-3.0 49,-0.2 2,-0.9 -0.998 17.0-142.7-127.5 127.1 53.4 25.8 10.6 67 68 A R E -AB 52 114A 51 47,-2.9 47,-2.8 -2,-0.4 2,-0.7 -0.843 27.7-160.1 -86.2 107.3 52.6 22.6 8.7 68 69 A F E -AB 51 113A 5 -17,-3.0 -17,-2.3 -2,-0.9 2,-0.4 -0.877 7.6-168.7-103.5 109.3 53.4 20.1 11.5 69 70 A V E +AB 50 112A 0 43,-2.5 43,-2.6 -2,-0.7 -19,-0.2 -0.817 8.6 178.3-101.1 127.6 54.1 16.6 10.2 70 71 A T E -A 49 0A 31 -21,-2.6 -21,-2.5 -2,-0.4 2,-0.2 -0.978 29.4-111.8-133.5 150.3 54.3 13.8 12.7 71 72 A P E -A 48 0A 14 0, 0.0 3,-0.4 0, 0.0 -23,-0.3 -0.577 36.5-113.9 -80.5 140.8 54.8 10.0 12.4 72 73 A D S S+ 0 0 72 -25,-2.9 -26,-0.0 -2,-0.2 -24,-0.0 -0.393 88.6 7.7 -68.7 149.1 51.9 7.8 13.3 73 74 A N S S+ 0 0 171 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.896 87.0 148.1 45.9 62.6 52.2 5.5 16.3 74 75 A T - 0 0 70 -3,-0.4 -1,-0.2 1,-0.1 4,-0.1 -0.889 53.8-125.2-119.8 156.5 55.4 6.7 17.9 75 76 A A - 0 0 107 -2,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.955 55.8-149.1 -59.2 -57.1 56.5 6.8 21.5 76 77 A G S S+ 0 0 34 1,-0.2 2,-0.1 -3,-0.1 72,-0.1 0.350 75.4 106.7 65.7 147.6 57.4 10.5 21.6 77 78 A P + 0 0 90 0, 0.0 71,-0.3 0, 0.0 -1,-0.2 0.441 66.8 172.2 -67.7 135.6 59.1 12.8 22.7 78 79 A V E -c 148 0A 19 69,-2.0 71,-2.4 -2,-0.1 74,-0.1 -0.760 36.0 -95.4-113.1 159.6 60.8 12.8 19.3 79 80 A P E - 0 0 4 0, 0.0 32,-2.5 0, 0.0 2,-0.4 -0.312 39.9-143.3 -65.5 159.5 63.3 15.1 17.6 80 81 A V E -cd 153 111A 0 72,-2.0 74,-3.1 69,-0.3 2,-0.6 -0.985 9.1-150.7-130.9 141.1 62.0 17.8 15.4 81 82 A L E -cd 154 112A 0 30,-2.3 32,-2.9 -2,-0.4 2,-0.6 -0.960 11.0-150.8-105.5 117.9 63.2 19.3 12.1 82 83 A L E -cd 155 113A 0 72,-3.2 74,-2.6 -2,-0.6 2,-0.4 -0.836 26.4-162.7 -81.0 116.5 62.2 23.0 11.6 83 84 A W E -cd 156 114A 3 30,-2.5 32,-2.7 -2,-0.6 2,-0.5 -0.917 14.9-166.0-116.0 139.9 62.1 23.1 7.8 84 85 A I E -cd 157 115A 0 72,-1.4 74,-1.6 -2,-0.4 81,-0.1 -0.968 15.9-138.0-132.1 117.5 62.2 26.2 5.5 85 86 A H - 0 0 0 30,-0.5 9,-0.1 -2,-0.5 2,-0.1 -0.200 16.9-129.2 -73.0 163.2 61.3 26.0 1.9 86 87 A G + 0 0 4 74,-0.2 73,-0.1 75,-0.1 -1,-0.1 -0.200 45.7 136.3-102.3-164.3 63.1 27.8 -0.9 87 88 A G S >> S- 0 0 13 71,-0.1 4,-2.2 -2,-0.1 3,-1.6 0.530 86.2 -78.2 127.0 27.3 62.1 30.1 -3.8 88 89 A G T 34 S- 0 0 3 1,-0.3 132,-0.2 2,-0.2 131,-0.1 0.678 80.5 -73.3 61.6 23.9 64.6 32.9 -3.8 89 90 A F T 34 S+ 0 0 1 2,-0.3 31,-2.8 1,-0.1 -1,-0.3 0.167 134.2 65.4 78.7 -10.7 62.9 34.6 -0.8 90 91 A A T <4 S+ 0 0 0 -3,-1.6 2,-0.3 29,-0.2 -2,-0.2 0.527 96.4 40.2-121.1 -12.4 60.1 35.7 -3.2 91 92 A I S < S+ 0 0 5 -4,-2.2 -2,-0.3 -63,-0.0 29,-0.1 -0.884 76.7 56.1-131.9 168.8 58.3 32.6 -4.4 92 93 A G - 0 0 4 -2,-0.3 2,-0.3 -63,-0.1 -5,-0.1 -0.014 53.2-123.5 98.8 161.8 57.1 29.2 -3.0 93 94 A T > - 0 0 43 1,-0.1 3,-0.9 -2,-0.0 4,-0.3 -0.930 27.8-109.9-136.2 161.4 54.9 27.9 -0.2 94 95 A A G > S+ 0 0 0 -2,-0.3 3,-2.2 1,-0.2 4,-0.2 0.888 115.1 64.5 -61.1 -38.0 55.5 25.6 2.8 95 96 A E G > S+ 0 0 87 1,-0.3 3,-2.3 2,-0.2 -1,-0.2 0.803 87.1 71.5 -57.6 -27.7 53.2 22.9 1.1 96 97 A S G < S+ 0 0 10 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.762 99.0 49.3 -55.8 -26.8 55.8 22.7 -1.7 97 98 A S G <> S+ 0 0 17 -3,-2.2 4,-2.1 -4,-0.3 3,-0.4 0.355 77.2 106.4 -95.2 4.5 58.1 21.0 0.8 98 99 A D H <> S+ 0 0 2 -3,-2.3 4,-2.8 1,-0.2 5,-0.3 0.853 73.0 59.9 -52.7 -40.0 55.5 18.5 2.0 99 100 A P H > S+ 0 0 37 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.942 110.5 40.1 -56.9 -45.7 57.2 15.5 0.1 100 101 A F H > S+ 0 0 33 -3,-0.4 4,-2.7 2,-0.2 5,-0.2 0.904 114.5 52.0 -69.5 -38.6 60.4 15.9 2.0 101 102 A C H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.918 110.7 48.9 -63.8 -41.6 58.7 16.6 5.3 102 103 A V H X S+ 0 0 1 -4,-2.8 4,-3.2 -5,-0.2 5,-0.3 0.924 110.2 52.4 -60.9 -44.6 56.6 13.4 4.9 103 104 A E H X>S+ 0 0 64 -4,-2.3 4,-3.0 -5,-0.3 5,-0.5 0.931 110.2 47.3 -58.9 -46.2 59.8 11.5 4.0 104 105 A V H X>S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 6,-0.9 0.947 116.0 43.9 -61.8 -46.1 61.6 12.6 7.2 105 106 A A H X5S+ 0 0 0 -4,-2.1 4,-1.2 -5,-0.2 -2,-0.2 0.944 119.1 43.0 -65.8 -45.4 58.6 11.9 9.5 106 107 A R H <5S+ 0 0 85 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.907 123.7 32.9 -70.8 -44.1 57.9 8.5 7.9 107 108 A E H <5S+ 0 0 120 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.848 131.0 29.2 -84.7 -32.3 61.5 7.2 7.5 108 109 A L H < - 0 0 41 -2,-0.2 4,-1.8 -29,-0.1 -29,-0.2 -0.560 29.3 -94.8 -88.3 147.8 57.5 36.3 1.1 120 121 A A T 4 S+ 0 0 0 -31,-2.8 100,-0.2 2,-0.2 4,-0.1 -0.546 94.6 33.6 -82.2 161.3 59.5 39.3 -0.3 121 122 A P T 4 S+ 0 0 49 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 -0.997 122.6 50.0 -80.8 -6.9 59.2 41.8 -1.7 122 123 A E T 4 S+ 0 0 129 1,-0.3 2,-0.5 -32,-0.1 -2,-0.2 0.889 127.9 28.0 -57.4 -36.7 55.8 42.4 0.1 123 124 A T S < S- 0 0 32 -4,-1.8 -1,-0.3 3,-0.0 2,-0.1 -0.965 88.6-165.9-123.5 107.6 57.6 41.5 3.4 124 125 A T > - 0 0 55 -2,-0.5 3,-2.3 -3,-0.3 97,-0.2 -0.469 35.8 -37.0 -86.9 164.3 61.3 42.4 3.2 125 126 A F T 3 S+ 0 0 42 95,-3.1 -1,-0.2 1,-0.4 112,-0.0 -0.282 122.0 35.5 -45.6 139.1 64.1 41.4 5.6 126 127 A P T 3> S+ 0 0 61 0, 0.0 4,-2.8 0, 0.0 -1,-0.4 -0.967 107.6 71.8 -87.1 7.2 63.9 41.1 8.5 127 128 A G H <> S+ 0 0 5 -3,-2.3 4,-2.3 1,-0.2 -9,-0.2 0.880 97.1 46.3 -53.0 -52.8 60.4 39.7 8.3 128 129 A P H > S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.937 116.7 43.7 -59.4 -44.3 61.0 36.3 6.7 129 130 A V H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.932 111.7 55.1 -69.0 -38.9 63.9 35.4 9.1 130 131 A N H X S+ 0 0 13 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.891 105.7 52.9 -58.8 -36.8 61.9 36.7 12.0 131 132 A D H X S+ 0 0 2 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.912 110.3 47.2 -62.3 -41.6 59.0 34.4 11.0 132 133 A C H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.926 113.8 46.9 -68.2 -41.0 61.4 31.4 11.1 133 134 A Y H X S+ 0 0 12 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.898 109.8 53.9 -69.9 -35.3 62.8 32.4 14.4 134 135 A A H X S+ 0 0 3 -4,-2.7 4,-2.2 -5,-0.3 -2,-0.2 0.917 108.7 50.2 -59.3 -42.2 59.4 33.0 15.8 135 136 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.935 110.6 48.8 -62.7 -44.6 58.5 29.4 14.7 136 137 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.929 110.7 50.8 -57.2 -46.7 61.7 28.1 16.4 137 138 A L H X S+ 0 0 50 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.890 112.4 48.3 -57.2 -42.4 60.8 30.0 19.6 138 139 A Y H X S+ 0 0 29 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.946 110.8 46.7 -68.1 -50.3 57.3 28.5 19.5 139 140 A I H < S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.895 115.3 48.7 -63.6 -34.3 58.3 24.9 18.9 140 141 A H H >< S+ 0 0 55 -4,-2.4 3,-1.3 -5,-0.2 4,-0.2 0.937 112.6 46.0 -67.7 -48.7 60.9 25.2 21.7 141 142 A A H 3< S+ 0 0 74 -4,-2.7 -2,-0.2 1,-0.2 3,-0.2 0.776 122.0 37.3 -65.9 -25.8 58.5 26.8 24.2 142 143 A H T 3X S+ 0 0 62 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.075 78.5 120.4-111.0 21.4 55.7 24.3 23.5 143 144 A A H <>>S+ 0 0 3 -3,-1.3 5,-3.0 1,-0.2 4,-1.1 0.869 72.6 52.2 -59.1 -40.2 57.8 21.1 23.0 144 145 A E H >45S+ 0 0 188 1,-0.2 3,-1.2 -4,-0.2 -1,-0.2 0.967 113.1 44.3 -60.8 -48.6 56.2 19.1 25.8 145 146 A E H 345S+ 0 0 126 1,-0.3 -1,-0.2 2,-0.1 -2,-0.2 0.850 116.2 48.7 -66.1 -28.0 52.7 19.7 24.5 146 147 A L H 3<5S- 0 0 16 -4,-2.1 -1,-0.3 -7,-0.2 -2,-0.2 0.617 113.6-116.9 -87.5 -8.9 53.9 19.1 21.0 147 148 A G T <<5 + 0 0 30 -3,-1.2 -69,-2.0 -4,-1.1 2,-0.4 0.839 67.2 140.2 77.3 32.8 55.6 15.8 21.9 148 149 A I E < -c 78 0A 4 -5,-3.0 -1,-0.3 -71,-0.3 -2,-0.1 -0.877 56.7-128.9-110.8 141.7 59.0 17.1 21.0 149 150 A D E > - 0 0 35 -71,-2.4 3,-2.2 -2,-0.4 -69,-0.3 -0.793 18.9-157.5 -83.9 109.6 62.4 16.6 22.6 150 151 A P E 3 S+ 0 0 54 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.692 88.6 63.9 -67.9 -16.9 63.7 20.2 22.9 151 152 A S E 3 S+ 0 0 78 1,-0.2 2,-0.1 29,-0.1 -2,-0.0 0.474 102.0 53.9 -81.3 -1.6 67.3 19.0 23.2 152 153 A R E < + 0 0 44 -3,-2.2 -72,-2.0 -74,-0.1 2,-0.5 -0.447 70.0 141.6-135.0 62.8 67.0 17.6 19.6 153 154 A I E -c 80 0A 0 -3,-0.5 28,-2.6 26,-0.3 29,-1.1 -0.919 28.5-166.5-101.6 120.8 65.8 20.5 17.4 154 155 A A E -ce 81 182A 0 -74,-3.1 -72,-3.2 -2,-0.5 2,-0.4 -0.846 5.7-156.0-100.3 149.6 67.3 20.7 13.9 155 156 A V E +ce 82 183A 0 27,-2.2 29,-2.4 -2,-0.3 2,-0.3 -0.994 29.8 147.3-120.4 130.4 66.9 23.8 11.7 156 157 A G E +ce 83 184A 0 -74,-2.6 -72,-1.4 -2,-0.4 2,-0.3 -0.972 14.2 161.2-153.5 169.4 67.2 23.3 7.9 157 158 A G E -ce 84 185A 0 27,-2.1 29,-2.6 -2,-0.3 2,-0.4 -0.974 32.1-102.3-178.0 176.4 66.1 24.4 4.5 158 159 A Q E > S- e 0 186A 66 -74,-1.6 3,-2.4 -2,-0.3 29,-0.2 -0.952 72.9 -38.4-119.7 135.9 66.7 24.5 0.8 159 160 A S T >> S+ 0 0 6 27,-2.8 30,-2.1 -2,-0.4 4,-1.7 -0.333 140.2 7.6 55.2-121.4 68.2 27.3 -1.3 160 161 A A H 3> S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.867 135.0 56.4 -53.4 -35.5 66.6 30.6 0.0 161 162 A G H <> S+ 0 0 0 -3,-2.4 4,-2.5 1,-0.2 -2,-0.3 0.805 102.7 54.9 -65.0 -31.8 65.3 28.4 2.8 162 163 A G H <> S+ 0 0 0 -3,-0.8 4,-2.5 24,-0.3 -1,-0.2 0.868 108.7 47.4 -66.8 -39.8 68.9 27.4 3.5 163 164 A G H X S+ 0 0 1 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.928 113.0 47.8 -67.4 -44.2 69.8 31.0 3.8 164 165 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.915 112.3 50.9 -60.4 -40.8 66.9 31.6 6.1 165 166 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.942 112.2 45.9 -61.3 -47.9 67.9 28.5 8.1 166 167 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.902 113.9 48.2 -63.3 -39.4 71.4 29.7 8.5 167 168 A G H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.885 112.1 50.1 -64.5 -40.8 70.3 33.2 9.4 168 169 A T H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.874 110.1 50.3 -65.8 -37.8 67.9 31.7 12.0 169 170 A V H X S+ 0 0 2 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.909 110.7 48.8 -69.7 -40.9 70.6 29.5 13.4 170 171 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.951 113.8 46.8 -59.6 -50.1 72.9 32.5 13.8 171 172 A K H X S+ 0 0 35 -4,-2.7 4,-2.9 1,-0.2 5,-0.3 0.894 110.8 52.4 -59.8 -40.8 70.1 34.5 15.5 172 173 A A H X>S+ 0 0 2 -4,-2.6 4,-1.6 1,-0.2 5,-0.6 0.899 112.1 45.1 -62.5 -42.6 69.3 31.5 17.8 173 174 A R H <5S+ 0 0 61 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.937 115.1 47.5 -67.4 -45.7 73.0 31.3 18.9 174 175 A D H <5S+ 0 0 70 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.886 114.4 45.3 -62.7 -43.8 73.3 35.0 19.4 175 176 A E H <5S- 0 0 105 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.763 94.2-148.6 -73.9 -28.6 70.1 35.4 21.4 176 177 A G T <5 + 0 0 63 -4,-1.6 -3,-0.1 -5,-0.3 -4,-0.1 0.770 63.7 107.0 71.0 27.2 70.9 32.4 23.5 177 178 A V S - 0 0 3 48,-0.2 3,-0.8 49,-0.1 -1,-0.2 -0.956 42.1-173.6-133.4 114.0 75.7 35.7 0.2 192 193 A D T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.2 25,-0.1 0.603 77.3 81.2 -77.8 -9.1 74.2 38.8 -1.4 193 194 A R T 3 S- 0 0 68 35,-0.1 -1,-0.2 34,-0.1 45,-0.0 0.663 77.9-155.5 -76.3 -17.1 77.6 40.0 -2.6 194 195 A L < + 0 0 8 -3,-0.8 -2,-0.1 1,-0.1 -1,-0.1 0.781 51.1 125.4 54.7 37.3 77.6 37.8 -5.7 195 196 A E + 0 0 127 33,-0.1 -1,-0.1 4,-0.1 2,-0.1 0.435 31.2 106.8-111.7 -0.8 81.4 37.8 -6.0 196 197 A T S > S- 0 0 8 1,-0.1 4,-2.1 64,-0.1 3,-0.3 -0.380 81.3-109.6 -70.8 159.0 82.4 34.1 -6.0 197 198 A V H > S+ 0 0 91 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.914 118.5 51.7 -56.5 -42.2 83.6 32.5 -9.2 198 199 A S H > S+ 0 0 1 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.887 110.7 49.1 -65.7 -32.1 80.4 30.4 -9.6 199 200 A X H 4 S+ 0 0 0 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.766 114.3 44.4 -79.1 -24.5 78.3 33.5 -9.1 200 201 A T H < S+ 0 0 64 -4,-2.1 -2,-0.2 1,-0.1 -1,-0.2 0.809 121.5 38.1 -83.3 -31.2 80.3 35.5 -11.7 201 202 A N H < S+ 0 0 107 -4,-2.6 2,-1.2 -5,-0.2 3,-0.2 0.646 96.4 78.1 -93.8 -16.6 80.4 32.7 -14.3 202 203 A F < + 0 0 37 -4,-1.6 8,-2.1 -5,-0.3 -1,-0.1 -0.625 47.3 144.4 -99.5 81.4 77.0 31.0 -14.1 203 204 A V S S+ 0 0 80 -2,-1.2 -1,-0.2 6,-0.2 9,-0.1 0.625 77.4 19.5 -94.6 -13.0 74.7 33.3 -16.0 204 205 A D S S+ 0 0 93 -3,-0.2 -1,-0.1 6,-0.1 5,-0.1 0.005 81.9 141.9-151.0 30.5 72.4 30.9 -17.7 205 206 A T - 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