==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-JUL-09 3IA2 . COMPND 2 MOLECULE: ARYLESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS FLUORESCENS; . AUTHOR J.D.SCHRAG,R.J.KAZLAUSKAS,Y.JIANG,K.MORLEY . 1626 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 56681.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1224 75.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 186 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 4.7 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 . 6 0.4 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 . 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 . 102 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 228 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 552 33.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 1.8 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 8 3 1 6 6 0 0 0 9 15 1 5 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 18 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 PARALLEL BRIDGES PER LADDER . 11 0 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 ANTIPARALLEL BRIDGES PER LADDER . 6 0 0 0 0 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 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 1 A S 0 0 60 0, 0.0 12,-2.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 162.8 -53.4 118.6 -11.7 2 2 A T E -A 12 0A 67 10,-0.2 2,-0.3 50,-0.0 10,-0.2 -0.989 360.0-173.0-143.2 152.6 -56.6 116.9 -12.8 3 3 A F E -A 11 0A 13 8,-1.6 8,-3.0 -2,-0.3 2,-0.5 -0.947 27.0-119.8-135.5 162.4 -57.8 114.2 -15.1 4 4 A V E -A 10 0A 90 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.910 24.8-142.0-108.4 122.5 -61.3 113.1 -16.0 5 5 A A > - 0 0 5 4,-3.1 3,-2.1 -2,-0.5 70,-0.1 -0.192 35.7 -90.3 -74.5 171.0 -62.4 109.5 -15.3 6 6 A K T 3 S+ 0 0 190 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.858 126.6 47.8 -48.9 -44.3 -64.5 107.4 -17.5 7 7 A D T 3 S- 0 0 76 2,-0.1 -1,-0.3 1,-0.1 -2,-0.0 0.389 125.6 -96.0 -86.3 4.9 -67.8 108.6 -15.9 8 8 A G S < S+ 0 0 44 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.317 74.1 147.5 102.2 -7.0 -66.8 112.3 -16.0 9 9 A T - 0 0 8 -5,-0.1 -4,-3.1 1,-0.1 2,-0.5 -0.459 43.3-137.7 -67.3 123.8 -65.5 112.5 -12.5 10 10 A Q E -A 4 0A 78 -2,-0.3 51,-2.7 -6,-0.2 2,-0.5 -0.734 19.8-159.8 -83.4 125.7 -62.6 115.1 -12.3 11 11 A I E -A 3 0A 2 -8,-3.0 -8,-1.6 -2,-0.5 2,-0.3 -0.915 6.5-142.2-111.4 129.9 -59.8 113.7 -10.1 12 12 A Y E +A 2 0A 21 -2,-0.5 41,-2.8 41,-0.4 2,-0.3 -0.687 28.5 164.6 -87.0 141.3 -57.2 115.9 -8.4 13 13 A F E -B 52 0B 4 -12,-2.5 2,-0.4 -2,-0.3 39,-0.3 -0.990 30.4-135.0-150.5 160.0 -53.6 114.8 -8.1 14 14 A K E -B 51 0B 4 37,-3.0 37,-2.1 -2,-0.3 2,-0.4 -0.946 12.5-169.4-113.9 140.6 -50.1 116.0 -7.5 15 15 A D E +B 50 0B 48 -2,-0.4 593,-0.4 35,-0.2 2,-0.4 -0.924 17.6 179.2-131.0 101.9 -47.1 114.9 -9.6 16 16 A W E -B 49 0B 2 33,-3.4 33,-2.7 -2,-0.4 -2,-0.0 -0.862 36.1 -17.4-113.5 141.0 -43.8 115.9 -8.0 17 17 A G S S- 0 0 24 -2,-0.4 2,-0.3 31,-0.2 31,-0.2 -0.140 71.6 -85.0 76.6-165.6 -40.1 115.5 -9.0 18 18 A S S S+ 0 0 92 29,-0.5 2,-0.3 25,-0.3 -2,-0.0 -0.957 70.8 54.9-145.3 161.7 -38.5 113.1 -11.5 19 19 A G S S+ 0 0 48 -2,-0.3 28,-0.2 28,-0.2 27,-0.1 -0.784 95.8 3.9 114.9-161.2 -37.2 109.6 -11.7 20 20 A K S S- 0 0 124 26,-0.5 28,-2.0 -2,-0.3 2,-0.2 -0.409 84.9-116.7 -60.6 132.5 -38.8 106.2 -10.9 21 21 A P E -c 48 0B 8 0, 0.0 68,-2.0 0, 0.0 2,-0.4 -0.485 25.7-168.0 -82.6 141.9 -42.4 106.9 -10.0 22 22 A V E -cd 49 89B 2 26,-2.5 28,-2.9 66,-0.2 2,-0.5 -0.988 10.1-159.6-126.3 118.7 -44.1 106.2 -6.7 23 23 A L E -cd 50 90B 0 66,-2.0 68,-2.8 -2,-0.4 2,-0.4 -0.884 5.4-155.3-108.5 124.4 -47.9 106.4 -6.6 24 24 A F E -cd 51 91B 0 26,-3.1 28,-1.0 -2,-0.5 2,-0.5 -0.802 7.7-164.5-104.7 136.6 -49.7 106.9 -3.3 25 25 A S E - d 0 92B 0 66,-3.0 68,-2.4 -2,-0.4 71,-0.2 -0.954 21.4-142.0-120.8 113.0 -53.3 105.9 -2.4 26 26 A H - 0 0 0 -2,-0.5 6,-0.1 26,-0.5 3,-0.1 -0.068 13.1-109.0 -75.9 169.5 -54.7 107.5 0.8 27 27 A G > - 0 0 0 4,-0.2 3,-0.7 1,-0.2 27,-0.1 -0.158 52.2 -56.4 -87.1-175.9 -56.9 106.2 3.5 28 28 A W T 3 S+ 0 0 17 1,-0.2 -1,-0.2 166,-0.1 2,-0.2 -0.314 118.1 6.6 -63.2 139.5 -60.6 106.9 4.4 29 29 A L T 3 S+ 0 0 8 1,-0.2 157,-0.3 -3,-0.1 -1,-0.2 0.055 114.0 85.5 83.5 -28.0 -61.5 110.5 5.2 30 30 A L < - 0 0 12 -3,-0.7 2,-0.2 -2,-0.2 28,-0.2 0.099 60.7-150.7 -88.5-160.8 -58.1 112.0 4.2 31 31 A D > - 0 0 1 -3,-0.1 3,-2.1 26,-0.1 4,-0.3 -0.872 47.6 -59.1-155.0-165.0 -56.7 113.0 0.8 32 32 A A G > S+ 0 0 0 1,-0.3 3,-1.6 -2,-0.2 4,-0.1 0.729 119.8 74.0 -57.4 -21.8 -53.4 113.3 -1.1 33 33 A D G > S+ 0 0 8 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.739 77.2 74.3 -66.8 -22.3 -52.1 115.7 1.6 34 34 A M G < S+ 0 0 36 -3,-2.1 -1,-0.3 1,-0.3 3,-0.2 0.740 98.5 49.2 -61.1 -19.7 -51.7 112.8 4.1 35 35 A W G <> S+ 0 0 1 -3,-1.6 4,-2.8 -4,-0.3 3,-0.3 0.378 75.3 111.3 -98.6 1.6 -48.6 111.9 2.0 36 36 A E H <> S+ 0 0 4 -3,-1.8 4,-2.2 1,-0.2 5,-0.2 0.835 79.9 45.5 -51.3 -41.7 -47.0 115.3 1.9 37 37 A Y H > S+ 0 0 35 -4,-0.3 4,-2.2 -3,-0.2 -1,-0.2 0.896 114.0 47.3 -71.8 -40.7 -44.0 114.3 4.0 38 38 A Q H > S+ 0 0 1 -3,-0.3 4,-2.4 -4,-0.2 5,-0.3 0.896 113.1 50.8 -64.8 -39.4 -43.3 111.0 2.3 39 39 A M H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.926 112.5 44.5 -64.2 -46.4 -43.5 112.8 -1.1 40 40 A E H X S+ 0 0 30 -4,-2.2 4,-1.3 -5,-0.3 -1,-0.2 0.901 113.5 52.6 -64.6 -40.1 -41.1 115.5 -0.1 41 41 A Y H < S+ 0 0 35 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.936 117.4 35.2 -60.7 -49.0 -38.8 113.0 1.4 42 42 A L H ><>S+ 0 0 1 -4,-2.4 5,-1.7 1,-0.2 3,-1.3 0.858 114.9 54.1 -78.3 -36.5 -38.6 110.8 -1.7 43 43 A S H ><5S+ 0 0 11 -4,-2.6 3,-0.6 1,-0.3 -25,-0.3 0.730 106.0 53.7 -73.1 -21.0 -38.8 113.5 -4.3 44 44 A S T 3<5S+ 0 0 56 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.382 108.1 55.3 -87.8 2.9 -35.8 115.3 -2.8 45 45 A R T < 5S- 0 0 114 -3,-1.3 -1,-0.2 2,-0.2 -2,-0.2 -0.031 131.8 -78.9-126.6 29.6 -34.0 111.9 -3.0 46 46 A G T < 5S+ 0 0 54 -3,-0.6 -26,-0.5 1,-0.3 2,-0.3 0.617 91.7 115.0 92.8 15.6 -34.3 111.2 -6.7 47 47 A Y < - 0 0 26 -5,-1.7 2,-0.5 -28,-0.2 -29,-0.5 -0.848 59.5-130.3-118.2 154.4 -37.9 109.9 -7.1 48 48 A R E - c 0 21B 60 -28,-2.0 -26,-2.5 -2,-0.3 2,-0.4 -0.893 28.7-160.8 -98.1 126.6 -41.0 111.0 -8.8 49 49 A T E -Bc 16 22B 0 -33,-2.7 -33,-3.4 -2,-0.5 2,-0.4 -0.918 10.4-175.3-116.8 137.6 -44.0 111.0 -6.4 50 50 A I E +Bc 15 23B 0 -28,-2.9 -26,-3.1 -2,-0.4 2,-0.3 -0.994 5.2 172.7-130.4 133.6 -47.7 111.0 -7.4 51 51 A A E -Bc 14 24B 0 -37,-2.1 -37,-3.0 -2,-0.4 2,-0.3 -0.990 9.8-163.3-143.7 135.6 -50.7 111.2 -5.1 52 52 A F E -B 13 0B 7 -28,-1.0 2,-0.6 -2,-0.3 -26,-0.5 -0.759 24.5-119.7-114.7 157.8 -54.4 111.6 -5.9 53 53 A D - 0 0 0 -41,-2.8 -41,-0.4 -2,-0.3 3,-0.1 -0.897 41.6-119.7 -91.3 118.8 -57.5 112.6 -4.0 54 54 A R > - 0 0 2 -2,-0.6 3,-2.5 -27,-0.1 6,-0.3 -0.221 42.9 -81.6 -56.6 145.6 -59.9 109.6 -4.3 55 55 A R T 3 S+ 0 0 4 1,-0.3 7,-0.2 11,-0.1 -1,-0.1 -0.256 122.6 24.1 -47.6 132.8 -63.2 110.4 -6.0 56 56 A G T 3 S+ 0 0 0 5,-2.7 131,-3.1 1,-0.3 2,-0.3 0.363 111.4 90.3 89.8 -4.2 -65.5 112.0 -3.4 57 57 A F S X S- 0 0 0 -3,-2.5 3,-2.1 4,-0.3 -1,-0.3 -0.855 85.4 -21.4-126.6 157.8 -62.6 113.3 -1.2 58 58 A G T 3 S- 0 0 8 124,-0.5 -27,-0.1 -2,-0.3 -2,-0.0 -0.189 124.6 -13.8 52.8-125.3 -60.4 116.3 -0.9 59 59 A R T 3 S+ 0 0 76 -47,-0.1 -1,-0.3 127,-0.0 2,-0.1 0.318 110.7 103.0 -95.6 5.1 -60.3 118.4 -4.1 60 60 A S S < S- 0 0 6 -3,-2.1 -49,-0.2 -6,-0.3 -6,-0.1 -0.437 80.9 -88.6 -85.6 162.3 -61.8 115.8 -6.4 61 61 A D - 0 0 32 -51,-2.7 -5,-2.7 -2,-0.1 -4,-0.3 -0.172 34.1-127.7 -62.1 164.3 -65.4 115.8 -7.7 62 62 A Q - 0 0 15 -7,-0.2 225,-0.2 -6,-0.1 -1,-0.1 -0.686 28.0-172.0-121.7 75.6 -68.1 114.0 -5.6 63 63 A P - 0 0 18 0, 0.0 225,-0.1 0, 0.0 124,-0.1 -0.363 25.2-141.3 -68.5 146.3 -70.0 111.5 -7.8 64 64 A W S S+ 0 0 39 223,-0.4 3,-0.3 225,-0.1 2,-0.2 0.836 87.4 45.4 -70.3 -33.9 -73.1 109.8 -6.5 65 65 A T S S+ 0 0 91 1,-0.2 3,-0.1 224,-0.1 125,-0.0 -0.611 90.4 47.7-109.0 166.6 -72.1 106.6 -8.2 66 66 A G + 0 0 15 -2,-0.2 2,-1.8 1,-0.1 -1,-0.2 0.595 58.5 140.6 84.7 12.5 -68.8 104.6 -8.6 67 67 A N + 0 0 11 -3,-0.3 2,-0.3 4,-0.1 130,-0.2 -0.449 44.6 98.7 -85.7 64.6 -67.9 104.6 -4.9 68 68 A D S > S- 0 0 65 -2,-1.8 4,-2.7 -3,-0.1 3,-0.2 -0.947 85.1-103.4-147.0 163.1 -66.6 101.0 -5.0 69 69 A Y H > S+ 0 0 3 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.847 115.7 55.9 -64.0 -37.9 -63.2 99.3 -5.3 70 70 A D H > S+ 0 0 64 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.927 113.8 42.5 -59.3 -42.8 -63.6 98.2 -8.9 71 71 A T H > S+ 0 0 35 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.913 112.4 52.9 -68.9 -44.0 -64.1 101.9 -9.8 72 72 A F H X S+ 0 0 2 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.921 110.4 49.1 -54.4 -45.4 -61.4 103.1 -7.5 73 73 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.883 110.7 49.3 -63.8 -39.5 -59.0 100.6 -9.2 74 74 A D H X S+ 0 0 43 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.820 106.5 56.6 -71.7 -30.3 -60.0 101.8 -12.6 75 75 A D H X S+ 0 0 9 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.930 108.7 47.1 -60.8 -46.7 -59.5 105.4 -11.5 76 76 A I H X S+ 0 0 2 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.919 110.1 52.8 -61.1 -43.9 -55.9 104.5 -10.6 77 77 A A H X S+ 0 0 3 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.910 108.3 50.8 -57.0 -43.4 -55.5 102.7 -13.9 78 78 A Q H X S+ 0 0 56 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.840 110.3 49.1 -65.0 -36.0 -56.6 105.9 -15.8 79 79 A L H X S+ 0 0 1 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.923 110.5 50.4 -67.9 -45.8 -54.1 108.0 -13.9 80 80 A I H X>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 4,-0.5 0.899 115.4 42.5 -59.7 -42.6 -51.3 105.6 -14.6 81 81 A E H <5S+ 0 0 94 -4,-2.3 3,-0.3 3,-0.2 -1,-0.2 0.863 108.7 59.9 -70.7 -36.8 -52.2 105.6 -18.3 82 82 A H H <5S+ 0 0 105 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.880 117.9 30.3 -57.4 -39.6 -52.7 109.4 -18.2 83 83 A L H <5S- 0 0 34 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.430 105.1-128.1 -99.7 -2.8 -49.1 109.9 -17.2 84 84 A D T <5 - 0 0 89 -4,-0.5 -3,-0.2 -3,-0.3 2,-0.2 0.924 39.5-170.0 53.5 49.2 -47.8 106.8 -19.0 85 85 A L < - 0 0 2 -5,-2.4 2,-0.3 -6,-0.2 -1,-0.2 -0.458 9.5-173.8 -74.9 141.1 -46.2 105.6 -15.8 86 86 A K + 0 0 132 1,-0.2 25,-0.1 -2,-0.2 26,-0.1 -0.975 63.7 12.4-134.5 149.8 -43.8 102.6 -15.9 87 87 A E S S+ 0 0 98 -2,-0.3 2,-0.3 23,-0.3 25,-0.2 0.909 85.8 175.5 51.4 46.9 -42.0 100.7 -13.1 88 88 A V E - e 0 112B 0 23,-2.7 25,-2.7 -3,-0.1 26,-1.2 -0.621 29.8-140.3 -87.6 140.7 -44.2 102.3 -10.6 89 89 A T E -de 22 114B 14 -68,-2.0 -66,-2.0 -2,-0.3 2,-0.4 -0.900 19.4-146.3 -99.8 116.0 -44.2 101.5 -6.9 90 90 A L E -de 23 115B 0 24,-2.5 26,-2.9 -2,-0.6 2,-0.5 -0.716 15.5-172.8 -87.9 129.7 -47.7 101.4 -5.5 91 91 A V E -de 24 116B 2 -68,-2.8 -66,-3.0 -2,-0.4 2,-0.4 -0.973 4.9-179.4-127.4 117.5 -48.2 102.6 -1.9 92 92 A G E -de 25 117B 0 24,-2.6 26,-3.2 -2,-0.5 2,-0.4 -0.945 12.0-157.9-122.2 138.2 -51.5 102.3 -0.2 93 93 A F E > - e 0 118B 3 -68,-2.4 3,-2.7 -2,-0.4 26,-0.2 -0.941 59.7 -41.9-113.1 134.9 -52.7 103.2 3.3 94 94 A S T > S+ 0 0 12 24,-2.6 3,-1.7 -2,-0.4 27,-1.6 -0.272 137.5 4.2 55.7-122.1 -55.7 101.7 5.1 95 95 A M T >> S+ 0 0 0 1,-0.3 3,-1.1 25,-0.2 4,-0.8 0.768 126.8 70.1 -64.5 -22.0 -58.6 101.5 2.6 96 96 A G H <> S+ 0 0 0 -3,-2.7 4,-1.2 1,-0.3 -1,-0.3 0.642 84.2 67.9 -70.5 -15.8 -56.1 102.7 -0.0 97 97 A G H <> S+ 0 0 0 -3,-1.7 4,-1.5 -5,-0.2 -1,-0.3 0.819 97.0 58.1 -66.9 -30.3 -54.3 99.3 0.2 98 98 A G H <> S+ 0 0 0 -3,-1.1 4,-2.6 -4,-0.5 -2,-0.2 0.899 103.9 45.6 -67.8 -45.3 -57.5 98.0 -1.3 99 99 A D H X S+ 0 0 0 -4,-0.8 4,-1.5 2,-0.2 -1,-0.2 0.813 112.7 49.4 -76.7 -27.2 -57.6 100.0 -4.5 100 100 A V H X S+ 0 0 0 -4,-1.2 4,-1.6 2,-0.2 -1,-0.2 0.869 114.4 46.8 -73.0 -35.8 -53.9 99.5 -5.4 101 101 A A H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.933 113.8 47.5 -66.3 -45.9 -54.3 95.7 -4.8 102 102 A R H X S+ 0 0 35 -4,-2.6 4,-2.2 1,-0.2 5,-0.2 0.804 106.0 59.5 -67.1 -29.6 -57.5 95.7 -6.9 103 103 A Y H X S+ 0 0 6 -4,-1.5 4,-2.5 2,-0.2 5,-0.3 0.934 108.1 44.5 -61.7 -46.2 -55.7 97.7 -9.6 104 104 A I H X S+ 0 0 2 -4,-1.6 4,-2.6 1,-0.2 -2,-0.2 0.920 113.1 51.3 -63.7 -43.5 -53.2 94.9 -10.0 105 105 A A H < S+ 0 0 16 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.860 119.5 35.6 -62.3 -37.4 -55.9 92.2 -9.9 106 106 A R H < S+ 0 0 114 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.782 133.6 23.5 -86.5 -29.5 -57.9 94.0 -12.6 107 107 A H H < S- 0 0 80 -4,-2.5 3,-0.3 -5,-0.2 -3,-0.2 0.498 99.4-126.3-120.1 -7.7 -55.1 95.3 -14.8 108 108 A G < - 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0 0 3 97,-0.3 111,-0.3 -3,-0.1 -25,-0.2 -0.333 44.9-131.2 -84.5 154.5 -87.0 131.8 4.5 393 121 B V + 0 0 2 -27,-1.5 3,-0.3 -3,-0.1 82,-0.2 0.575 62.0 152.1 -75.4 -11.9 -86.7 135.6 4.4 394 122 B T + 0 0 1 -28,-0.3 112,-0.4 1,-0.3 111,-0.1 -0.360 52.2 15.8 -63.9 147.0 -89.8 135.7 2.2 395 123 B P S S- 0 0 1 0, 0.0 80,-2.7 0, 0.0 81,-0.3 -0.986 133.8 -28.8 -87.0 -11.7 -91.9 137.6 1.7 396 124 B L B -R 474 0H 0 105,-0.4 78,-0.1 -3,-0.3 75,-0.1 -0.921 45.3-174.7-166.2 135.4 -89.9 140.5 3.3 397 125 B F + 0 0 8 76,-0.5 10,-2.4 73,-0.4 74,-0.2 0.897 65.0 51.4-101.4 -61.1 -87.2 140.6 6.0 398 126 B G B S-s 407 0I 0 73,-0.9 8,-0.1 72,-0.5 7,-0.1 -0.282 93.8 -78.2 -82.3 165.9 -86.3 144.3 6.7 399 127 B Q + 0 0 74 8,-2.5 -1,-0.2 7,-0.2 -2,-0.1 -0.248 43.3 179.7 -61.5 143.8 -88.5 147.2 7.6 400 128 B K B > -T 403 0J 62 3,-1.1 3,-1.8 -4,-0.1 6,-0.2 -0.905 45.6-101.6-133.0 164.8 -90.4 149.1 5.0 401 129 B P T 3 S+ 0 0 49 0, 0.0 652,-0.1 0, 0.0 651,-0.1 0.881 128.8 37.5 -54.6 -39.0 -92.8 152.1 5.5 402 130 B D T 3 S+ 0 0 13 1,-0.2 3,-0.1 650,-0.1 647,-0.0 0.281 118.7 54.4 -94.0 9.7 -95.8 149.8 5.2 403 131 B Y B X +T 400 0J 2 -3,-1.8 3,-1.8 1,-0.1 -3,-1.1 -0.418 54.4 152.3-139.8 61.9 -93.9 147.0 7.1 404 132 B P T 3 S+ 0 0 68 0, 0.0 -5,-0.1 0, 0.0 -1,-0.1 0.683 70.7 70.3 -64.2 -18.5 -92.7 148.5 10.4 405 133 B Q T 3 S+ 0 0 54 -3,-0.1 -6,-0.1 -7,-0.1 96,-0.1 0.600 82.0 96.8 -75.8 -11.0 -92.9 145.0 11.9 406 134 B G S < S- 0 0 6 -3,-1.8 -8,-0.3 -6,-0.2 -7,-0.2 -0.095 95.1 -75.7 -66.6 174.8 -89.9 144.1 9.7 407 135 B V B -s 398 0I 23 -10,-2.4 -8,-2.5 64,-0.1 -1,-0.1 -0.623 54.2-108.0 -77.1 127.6 -86.3 144.1 11.1 408 136 B P >> - 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0 0 24 -2,-0.4 4,-1.9 1,-0.1 5,-0.1 -0.146 19.6-118.8 -67.7 158.4 -123.2 171.7 18.6 989 173 D Q H > S+ 0 0 119 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.870 115.5 62.6 -59.0 -36.0 -126.6 169.9 18.3 990 174 D G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.920 103.6 44.7 -55.8 -49.5 -126.9 171.8 15.0 991 175 D V H > S+ 0 0 15 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.898 113.4 51.0 -63.2 -41.0 -123.9 170.1 13.5 992 176 D Q H X S+ 0 0 46 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.907 111.6 47.8 -63.8 -40.5 -125.0 166.7 14.7 993 177 D T H X S+ 0 0 45 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.919 112.1 48.7 -65.1 -45.2 -128.5 167.2 13.3 994 178 D Q H X S+ 0 0 17 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.894 108.7 54.3 -61.9 -41.3 -127.1 168.4 9.9 995 179 D T H X S+ 0 0 15 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.940 112.2 43.3 -58.6 -48.0 -124.7 165.4 9.8 996 180 D L H X S+ 0 0 18 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.916 111.1 54.8 -64.7 -43.7 -127.7 163.0 10.3 997 181 D Q H X S+ 0 0 17 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.931 111.9 43.4 -56.2 -48.6 -129.9 164.8 7.8 998 182 D I H >X S+ 0 0 14 -4,-2.4 3,-1.0 1,-0.2 4,-0.6 0.913 111.7 53.4 -64.2 -44.2 -127.3 164.6 5.0 999 183 D A H >< S+ 0 0 0 -4,-2.1 3,-1.0 1,-0.3 -1,-0.2 0.843 102.4 58.9 -61.2 -34.4 -126.5 161.0 5.8 1000 184 D L H 3< S+ 0 0 3 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.729 93.3 66.9 -71.3 -20.2 -130.1 160.0 5.5 1001 185 D L H << S+ 0 0 54 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.806 87.7 94.6 -64.4 -30.0 -130.3 161.3 1.9 1002 186 D A S << S- 0 0 0 -3,-1.0 2,-0.3 -4,-0.6 -129,-0.2 -0.108 84.9 -98.8 -67.7 160.3 -127.9 158.5 0.9 1003 187 D S > - 0 0 0 -131,-3.0 4,-2.4 1,-0.1 5,-0.2 -0.582 17.9-139.3 -74.8 134.5 -128.7 155.0 -0.5 1004 188 D L H > S+ 0 0 0 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.919 106.6 50.5 -54.7 -44.5 -128.8 152.1 1.9 1005 189 D K H > S+ 0 0 28 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.906 111.4 45.5 -63.4 -44.9 -127.1 150.0 -0.8 1006 190 D A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.891 110.2 55.8 -66.1 -39.1 -124.3 152.6 -1.5 1007 191 D T H X S+ 0 0 0 -4,-2.4 4,-0.8 2,-0.2 -2,-0.2 0.912 114.0 39.2 -59.4 -44.1 -123.8 153.0 2.3 1008 192 D V H >X S+ 0 0 10 -4,-2.0 4,-1.4 2,-0.2 3,-0.6 0.914 113.7 53.2 -73.7 -44.6 -123.1 149.3 2.7 1009 193 D D H 3X S+ 0 0 27 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.876 103.2 59.5 -57.6 -38.1 -121.1 148.8 -0.5 1010 194 D C H 3X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.855 98.8 57.7 -62.2 -33.9 -118.8 151.7 0.6 1011 195 D V H + 0 0 0 -80,-2.8 4,-1.9 -2,-0.6 -79,-0.2 0.210 52.0 104.5-102.7 13.4 -104.1 151.8 -2.3 1020 204 D R H > S+ 0 0 30 -81,-0.3 4,-1.0 1,-0.2 -1,-0.2 0.908 81.6 50.0 -63.6 -41.1 -100.4 151.0 -1.8 1021 205 D P H >> S+ 0 0 82 0, 0.0 3,-0.5 0, 0.0 4,-0.5 0.903 107.9 56.5 -58.6 -39.8 -99.9 150.6 -5.6 1022 206 D D H >4 S+ 0 0 6 1,-0.2 3,-1.7 -4,-0.2 4,-0.5 0.883 97.6 60.9 -57.7 -43.5 -101.6 154.0 -6.0 1023 207 D M H >< S+ 0 0 2 -4,-1.9 3,-1.2 1,-0.3 32,-0.3 0.863 99.6 56.0 -54.0 -38.6 -99.1 155.7 -3.6 1024 208 D A H << S+ 0 0 88 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.675 105.2 53.1 -70.5 -17.0 -96.3 154.8 -5.9 1025 209 D K T << S+ 0 0 127 -3,-1.7 2,-0.9 -4,-0.5 -1,-0.3 0.436 79.6 105.9 -98.7 -1.4 -98.0 156.6 -8.8 1026 210 D I < + 0 0 7 -3,-1.2 29,-0.4 -4,-0.5 4,-0.1 -0.715 36.2 164.1 -84.3 107.6 -98.5 159.9 -7.0 1027 211 D D + 0 0 115 -2,-0.9 -1,-0.1 27,-0.1 -3,-0.0 -0.169 43.7 87.4-119.2 36.4 -96.0 162.3 -8.6 1028 212 D V S S- 0 0 17 27,-0.1 -98,-0.2 1,-0.0 -99,-0.1 -0.907 92.4 -75.0-129.3 159.1 -97.4 165.7 -7.5 1029 213 D P - 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