==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-AUG-05 2D0D . COMPND 2 MOLECULE: 2-HYDROXY-6-OXO-7-METHYLOCTA-2,4-DIENOATE . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS FLUORESCENS; . AUTHOR S.Y.JUN,S.FUSHINOBU,H.NOJIRI,T.OMORI,H.SHOUN,T.WAKAGI . 271 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11426.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 1 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 . 24 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 3 1 1 2 0 0 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 1 1 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 1 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 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 3 A N > 0 0 113 0, 0.0 3,-1.9 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 108.8 27.2 29.6 -16.3 2 4 A L T 3 + 0 0 126 1,-0.3 37,-0.0 37,-0.0 0, 0.0 0.639 360.0 73.4 -64.8 -13.9 28.1 32.4 -14.0 3 5 A E T 3 S+ 0 0 20 36,-0.1 2,-0.5 2,-0.1 36,-0.4 0.705 84.5 79.3 -73.4 -17.2 24.8 32.0 -12.2 4 6 A I < + 0 0 88 -3,-1.9 3,-0.1 1,-0.1 14,-0.0 -0.784 58.3 150.6 -92.3 129.9 26.2 28.8 -10.7 5 7 A G - 0 0 37 -2,-0.5 2,-0.2 1,-0.4 13,-0.2 0.232 49.0 -21.5-122.0-114.7 28.5 29.4 -7.8 6 8 A K E -A 17 0A 104 11,-3.3 11,-2.4 -2,-0.0 2,-0.4 -0.625 55.0-133.1-103.5 163.8 29.4 27.3 -4.7 7 9 A S E +A 16 0A 76 -2,-0.2 2,-0.3 9,-0.2 9,-0.2 -0.950 27.7 162.3-122.3 138.5 27.3 24.5 -3.2 8 10 A I E -A 15 0A 34 7,-1.8 7,-3.3 -2,-0.4 2,-0.6 -0.992 40.2-113.2-152.9 145.9 26.5 23.9 0.5 9 11 A L E +A 14 0A 115 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.722 41.8 172.7 -82.3 121.1 23.9 21.9 2.4 10 12 A A E > -A 13 0A 1 3,-2.5 3,-2.1 -2,-0.6 76,-0.2 -0.983 66.7 -14.3-135.0 123.5 21.5 24.3 4.2 11 13 A A T 3 S- 0 0 57 -2,-0.4 -1,-0.1 74,-0.3 3,-0.1 0.857 129.2 -56.0 55.0 34.2 18.4 23.2 6.1 12 14 A G T 3 S+ 0 0 65 1,-0.2 2,-0.5 73,-0.1 -1,-0.3 0.544 117.6 111.4 77.5 7.4 18.8 19.8 4.4 13 15 A V E < S-A 10 0A 6 -3,-2.1 -3,-2.5 69,-0.1 2,-0.6 -0.957 73.4-122.0-119.0 129.4 18.8 21.3 0.9 14 16 A L E -A 9 0A 76 -2,-0.5 53,-2.9 -5,-0.2 2,-0.4 -0.566 42.9-159.7 -67.7 116.7 21.8 21.4 -1.5 15 17 A T E -A 8 0A 0 -7,-3.3 -7,-1.8 -2,-0.6 2,-0.4 -0.870 18.7-144.6-113.4 133.7 22.1 25.1 -2.1 16 18 A N E +A 7 0A 9 -2,-0.4 43,-2.9 43,-0.3 2,-0.3 -0.753 37.5 155.4 -89.5 133.3 23.7 27.2 -4.8 17 19 A Y E -AB 6 58A 21 -11,-2.4 -11,-3.3 -2,-0.4 2,-0.4 -0.988 38.9-129.5-156.4 164.4 25.2 30.4 -3.6 18 20 A H E - B 0 57A 22 39,-1.5 39,-2.4 -2,-0.3 2,-0.4 -0.914 16.8-171.4-116.9 142.8 27.8 33.1 -4.1 19 21 A D E + B 0 56A 27 -2,-0.4 2,-0.4 37,-0.2 37,-0.2 -0.915 16.8 162.0-139.6 105.2 30.2 34.3 -1.4 20 22 A V E + B 0 55A 60 35,-2.3 35,-3.7 -2,-0.4 2,-0.1 -0.991 39.0 12.2-132.5 134.4 32.2 37.4 -2.2 21 23 A G - 0 0 31 -2,-0.4 2,-0.3 33,-0.3 33,-0.3 -0.294 67.8 -97.0 99.0 175.4 34.1 39.8 0.1 22 24 A E + 0 0 169 28,-0.5 2,-0.3 31,-0.3 -2,-0.0 -0.931 69.1 33.0-135.5 158.6 35.2 40.0 3.7 23 25 A G S S+ 0 0 56 -2,-0.3 30,-0.2 30,-0.2 29,-0.0 -0.763 96.5 25.9 105.6-149.3 33.9 41.5 6.9 24 26 A Q S S- 0 0 68 28,-0.4 30,-2.2 -2,-0.3 2,-0.2 -0.312 84.3-117.6 -56.0 128.9 30.4 42.1 8.2 25 27 A P E -c 54 0A 20 0, 0.0 71,-2.2 0, 0.0 2,-0.4 -0.485 30.0-174.4 -76.9 141.3 28.0 39.6 6.5 26 28 A V E -cd 55 96A 0 28,-2.4 30,-3.0 69,-0.2 2,-0.5 -0.999 11.1-152.8-133.6 126.8 25.2 40.7 4.2 27 29 A I E -cd 56 97A 2 69,-2.8 71,-2.9 -2,-0.4 2,-0.5 -0.899 6.5-156.8-104.6 126.2 22.6 38.3 2.8 28 30 A L E - d 0 98A 0 28,-3.0 2,-0.6 -2,-0.5 71,-0.2 -0.901 5.5-162.3-103.2 126.1 21.0 39.2 -0.5 29 31 A I E - d 0 99A 0 69,-3.3 71,-2.7 -2,-0.5 74,-0.2 -0.934 13.1-142.4-113.9 114.0 17.6 37.6 -1.2 30 32 A H - 0 0 0 -2,-0.6 73,-0.3 28,-0.5 8,-0.1 -0.026 16.9-104.3 -67.6 170.5 16.4 37.6 -4.8 31 33 A G - 0 0 5 6,-0.2 70,-0.1 71,-0.2 -1,-0.1 0.016 31.1-107.5 -80.9-167.1 12.9 38.0 -6.2 32 34 A S + 0 0 9 31,-0.0 3,-0.1 2,-0.0 69,-0.0 -0.017 62.0 133.7-121.5 34.1 10.6 35.3 -7.6 33 35 A G > - 0 0 12 1,-0.1 3,-1.8 4,-0.1 2,-0.2 -0.316 67.8 -79.6 -78.4 165.3 10.5 35.8 -11.4 34 36 A P T 3 S+ 0 0 13 0, 0.0 142,-0.2 0, 0.0 -1,-0.1 -0.439 117.5 10.4 -66.1 132.3 10.9 32.9 -13.9 35 37 A G T 3 S+ 0 0 8 1,-0.2 5,-0.1 141,-0.2 142,-0.1 0.485 94.1 155.9 79.2 3.0 14.5 31.9 -14.4 36 38 A V < + 0 0 13 -3,-1.8 28,-1.1 4,-0.1 2,-0.3 -0.202 13.2 168.3 -63.7 152.6 15.6 34.1 -11.5 37 39 A S > - 0 0 0 26,-0.1 4,-2.3 27,-0.1 5,-0.2 -0.957 48.4-104.9-156.0 161.6 18.8 33.4 -9.5 38 40 A A H > S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.2 5,-0.1 0.921 121.3 47.9 -58.2 -44.3 20.9 35.2 -7.0 39 41 A Y H > S+ 0 0 58 -36,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.919 110.1 50.5 -64.4 -44.8 23.5 36.1 -9.6 40 42 A A H 4 S+ 0 0 25 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.911 117.6 40.8 -59.9 -42.0 21.0 37.3 -12.2 41 43 A N H < S+ 0 0 18 -4,-2.3 3,-0.2 1,-0.2 -2,-0.2 0.881 128.7 27.5 -73.1 -40.4 19.3 39.5 -9.6 42 44 A W H >X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 3,-1.9 0.318 78.1 112.1-111.1 8.7 22.5 40.8 -7.8 43 45 A R T 3< S+ 0 0 120 -4,-2.0 -1,-0.1 1,-0.3 -3,-0.1 0.752 88.2 43.5 -55.1 -26.1 25.3 40.7 -10.4 44 46 A L T 34 S+ 0 0 64 -3,-0.2 -1,-0.3 -4,-0.2 4,-0.2 0.478 117.3 47.2 -97.1 -3.8 25.5 44.5 -10.4 45 47 A T T <> S+ 0 0 0 -3,-1.9 4,-2.2 2,-0.1 3,-0.4 0.803 98.9 63.4-102.1 -43.2 25.2 44.8 -6.7 46 48 A I H X S+ 0 0 11 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.889 97.7 56.3 -52.5 -48.2 27.7 42.2 -5.4 47 49 A P H 4 S+ 0 0 64 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.892 112.3 42.1 -53.7 -43.7 30.8 43.9 -6.8 48 50 A A H >4 S+ 0 0 31 -3,-0.4 3,-0.9 -4,-0.2 4,-0.2 0.941 119.2 41.8 -70.1 -49.8 30.1 47.2 -5.0 49 51 A L H >X S+ 0 0 0 -4,-2.2 3,-2.1 1,-0.2 4,-1.8 0.869 104.8 64.3 -67.3 -37.7 29.1 45.8 -1.7 50 52 A S T 3< S+ 0 0 15 -4,-3.0 -28,-0.5 1,-0.3 -1,-0.2 0.607 87.1 72.7 -64.4 -10.8 31.8 43.1 -1.6 51 53 A K T <4 S+ 0 0 139 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.713 119.2 14.5 -75.5 -17.5 34.4 45.9 -1.4 52 54 A F T <4 S+ 0 0 133 -3,-2.1 -28,-0.4 -4,-0.2 2,-0.3 0.445 128.9 39.7-132.6 -8.0 33.4 46.5 2.2 53 55 A Y S < S- 0 0 17 -4,-1.8 2,-0.8 -30,-0.2 -31,-0.3 -0.930 78.8-106.7-141.9 163.3 31.3 43.5 3.2 54 56 A R E - c 0 25A 66 -30,-2.2 -28,-2.4 -2,-0.3 2,-0.6 -0.854 43.3-154.7 -91.2 115.3 31.1 39.8 2.9 55 57 A V E -Bc 20 26A 2 -35,-3.7 -35,-2.3 -2,-0.8 2,-0.5 -0.838 13.9-171.1-102.3 123.1 28.2 39.2 0.5 56 58 A I E +Bc 19 27A 0 -30,-3.0 -28,-3.0 -2,-0.6 -37,-0.2 -0.950 6.5 176.6-111.2 121.6 26.2 36.0 0.5 57 59 A A E -B 18 0A 0 -39,-2.4 -39,-1.5 -2,-0.5 2,-0.2 -0.855 11.1-179.3-128.7 94.8 23.8 35.6 -2.4 58 60 A P E -B 17 0A 0 0, 0.0 2,-0.7 0, 0.0 -28,-0.5 -0.601 32.3-117.9 -96.0 156.0 22.0 32.2 -2.3 59 61 A D - 0 0 0 -43,-2.9 -43,-0.3 -2,-0.2 3,-0.1 -0.821 39.3-124.0 -88.9 119.4 19.4 30.7 -4.7 60 62 A M > - 0 0 0 -2,-0.7 3,-2.6 1,-0.1 6,-0.3 -0.345 38.0 -85.3 -63.8 144.4 16.3 30.2 -2.6 61 63 A V T 3 S+ 0 0 0 1,-0.3 7,-0.1 18,-0.1 -1,-0.1 -0.240 121.1 29.1 -52.5 130.7 15.0 26.6 -2.5 62 64 A G T 3 S+ 0 0 1 5,-0.7 2,-0.3 1,-0.3 -1,-0.3 0.269 114.7 78.6 99.0 -9.0 12.7 26.2 -5.6 63 65 A F S X S- 0 0 6 -3,-2.6 3,-1.5 4,-0.2 -1,-0.3 -0.838 88.4 -11.2-128.6 165.2 14.6 28.7 -7.6 64 66 A G T 3 S- 0 0 1 -28,-1.1 -27,-0.1 -2,-0.3 -60,-0.1 -0.107 116.0 -30.3 50.1-136.9 17.9 29.0 -9.5 65 67 A F T 3 S+ 0 0 48 -62,-0.2 -1,-0.2 -49,-0.1 2,-0.1 0.201 101.8 113.9-102.1 15.3 20.4 26.2 -9.2 66 68 A T S < S- 0 0 2 -3,-1.5 -51,-0.2 -6,-0.3 -4,-0.1 -0.494 81.9 -83.5 -79.7 155.8 19.5 25.1 -5.7 67 69 A D - 0 0 80 -53,-2.9 -5,-0.7 -2,-0.1 -4,-0.2 -0.265 30.5-145.8 -61.2 146.8 18.0 21.7 -5.3 68 70 A R - 0 0 65 -7,-0.1 3,-0.1 -6,-0.1 -1,-0.1 -0.817 24.2-143.9-115.4 85.0 14.2 21.3 -5.9 69 71 A P > - 0 0 43 0, 0.0 3,-1.9 0, 0.0 2,-0.1 -0.175 22.7-102.9 -52.2 136.5 13.3 18.6 -3.4 70 72 A E T 3 S- 0 0 177 1,-0.3 3,-0.1 3,-0.0 0, 0.0 -0.418 104.2 -0.3 -63.8 131.3 10.6 16.1 -4.5 71 73 A N T 3 S+ 0 0 152 1,-0.2 -1,-0.3 -2,-0.1 2,-0.0 0.709 92.2 172.3 61.0 21.2 7.3 16.9 -2.8 72 74 A Y < - 0 0 59 -3,-1.9 2,-1.0 1,-0.1 -1,-0.2 -0.356 33.2-128.6 -62.2 138.8 9.0 19.8 -1.0 73 75 A N - 0 0 121 -3,-0.1 2,-0.3 -2,-0.0 -1,-0.1 -0.776 24.2-158.6 -96.0 97.7 6.5 22.0 0.9 74 76 A Y + 0 0 52 -2,-1.0 2,-0.3 4,-0.1 3,-0.1 -0.544 29.9 135.2 -76.9 136.0 7.2 25.6 -0.1 75 77 A S > - 0 0 34 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.965 67.5 -95.9-168.5 166.4 6.0 28.3 2.3 76 78 A K H > S+ 0 0 48 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.920 125.7 49.7 -59.5 -42.1 7.1 31.6 3.9 77 79 A D H > S+ 0 0 84 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.877 110.1 49.5 -64.9 -38.6 8.2 29.6 6.9 78 80 A S H > S+ 0 0 20 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.900 112.3 47.9 -67.2 -40.9 10.1 27.0 4.9 79 81 A W H X S+ 0 0 11 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.888 111.0 50.5 -67.0 -39.1 11.9 29.8 3.0 80 82 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.916 109.5 51.6 -64.3 -41.2 12.8 31.6 6.2 81 83 A D H X S+ 0 0 58 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.839 107.5 53.3 -64.4 -31.1 14.2 28.3 7.5 82 84 A H H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.930 108.0 49.5 -68.5 -44.7 16.3 28.0 4.4 83 85 A I H X S+ 0 0 1 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.941 114.4 44.9 -58.2 -47.8 17.7 31.5 4.9 84 86 A I H X S+ 0 0 9 -4,-2.5 4,-3.0 1,-0.2 -1,-0.2 0.877 110.9 54.6 -64.3 -37.1 18.6 30.6 8.5 85 87 A G H X S+ 0 0 9 -4,-2.3 4,-2.6 2,-0.2 -74,-0.3 0.881 108.0 49.3 -63.8 -37.7 19.9 27.3 7.4 86 88 A I H X S+ 0 0 1 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.929 112.1 48.0 -66.1 -45.5 22.3 29.0 5.0 87 89 A M H <>S+ 0 0 0 -4,-2.3 5,-3.0 1,-0.2 4,-0.3 0.930 112.8 48.7 -61.5 -44.0 23.4 31.4 7.7 88 90 A D H ><5S+ 0 0 93 -4,-3.0 3,-1.6 1,-0.2 -2,-0.2 0.931 108.8 53.1 -60.6 -47.1 23.9 28.4 10.1 89 91 A A H 3<5S+ 0 0 44 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.820 113.9 42.9 -58.4 -32.9 25.9 26.5 7.5 90 92 A L T 3<5S- 0 0 22 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.314 112.2-117.9 -96.9 7.9 28.2 29.5 7.0 91 93 A E T < 5 + 0 0 128 -3,-1.6 2,-0.9 -4,-0.3 -3,-0.2 0.857 59.2 156.1 58.0 36.5 28.5 30.2 10.7 92 94 A I < + 0 0 7 -5,-3.0 -1,-0.2 -6,-0.2 3,-0.1 -0.836 17.4 179.1 -95.9 102.3 26.9 33.6 10.1 93 95 A E + 0 0 124 -2,-0.9 2,-0.3 1,-0.3 -1,-0.2 0.832 68.3 6.0 -75.3 -34.3 25.5 34.5 13.5 94 96 A K S S+ 0 0 104 -7,-0.1 2,-0.3 24,-0.0 -1,-0.3 -0.982 73.7 166.2-151.2 137.0 24.1 37.9 12.7 95 97 A A E - e 0 118A 0 22,-2.1 24,-2.5 -2,-0.3 2,-0.2 -0.965 37.0-108.5-149.2 164.7 23.9 39.6 9.3 96 98 A H E -d 26 0A 1 -71,-2.2 -69,-2.8 -2,-0.3 2,-0.4 -0.631 38.3-148.0 -86.7 154.5 22.3 42.5 7.4 97 99 A I E -de 27 121A 0 23,-2.5 25,-2.7 -2,-0.2 2,-0.5 -0.992 15.5-166.3-133.1 134.9 19.7 41.4 4.9 98 100 A V E -de 28 122A 0 -71,-2.9 -69,-3.3 -2,-0.4 2,-0.5 -0.981 16.7-170.4-116.1 118.3 18.7 42.9 1.5 99 101 A G E -de 29 123A 0 23,-2.8 25,-2.8 -2,-0.5 2,-0.6 -0.950 10.6-154.7-119.1 127.7 15.4 41.5 0.2 100 102 A N E > - e 0 124A 4 -71,-2.7 3,-2.6 -2,-0.5 2,-0.2 -0.871 57.1 -60.7-102.7 117.1 14.0 42.1 -3.3 101 103 A S T >> S+ 0 0 5 23,-2.9 26,-2.2 -2,-0.6 4,-1.7 -0.293 138.9 19.6 54.7-112.0 10.2 41.8 -3.7 102 104 A F H 3> S+ 0 0 0 1,-0.3 4,-1.7 -2,-0.2 3,-0.3 0.915 130.5 53.5 -49.7 -44.3 9.4 38.2 -2.7 103 105 A G H <> S+ 0 0 0 -3,-2.6 4,-1.8 -73,-0.3 -1,-0.3 0.736 102.0 57.7 -65.1 -24.8 12.8 38.3 -0.9 104 106 A G H <> S+ 0 0 0 -3,-1.2 4,-2.1 -5,-0.2 -1,-0.2 0.859 104.3 51.1 -73.6 -35.9 11.8 41.4 1.0 105 107 A G H X S+ 0 0 0 -4,-1.7 4,-2.1 -3,-0.3 -2,-0.2 0.902 111.6 48.5 -65.5 -39.3 8.8 39.6 2.4 106 108 A L H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.861 107.1 55.9 -67.7 -36.5 11.1 36.9 3.5 107 109 A A H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.933 108.8 46.8 -61.6 -46.5 13.5 39.4 5.0 108 110 A I H X S+ 0 0 0 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.936 112.7 49.4 -60.8 -47.3 10.7 40.8 7.2 109 111 A A H X S+ 0 0 5 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.851 110.5 50.7 -61.8 -35.5 9.6 37.4 8.2 110 112 A T H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.912 109.0 51.0 -68.5 -41.5 13.2 36.4 9.1 111 113 A A H < S+ 0 0 2 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.794 114.3 45.7 -65.0 -28.6 13.5 39.6 11.2 112 114 A L H < S+ 0 0 49 -4,-1.6 3,-0.4 -5,-0.2 -2,-0.2 0.890 121.4 34.2 -81.1 -42.2 10.3 38.6 13.0 113 115 A R H < S+ 0 0 102 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.766 134.3 25.8 -84.6 -29.0 11.0 35.0 13.7 114 116 A Y >X + 0 0 72 -4,-2.9 3,-2.3 -5,-0.2 4,-0.6 -0.405 69.7 158.2-132.7 55.6 14.8 35.2 14.2 115 117 A S G >4 S+ 0 0 58 -3,-0.4 3,-1.0 1,-0.3 -1,-0.1 0.815 72.5 59.1 -50.5 -37.3 15.3 38.8 15.4 116 118 A E G 34 S+ 0 0 165 1,-0.2 -1,-0.3 -3,-0.1 -5,-0.1 0.649 103.2 53.6 -70.9 -12.6 18.6 38.0 17.0 117 119 A R G <4 S+ 0 0 47 -3,-2.3 -22,-2.1 -7,-0.2 2,-0.4 0.552 99.4 72.4 -97.1 -9.4 20.0 36.9 13.7 118 120 A V E << +e 95 0A 3 -3,-1.0 -22,-0.2 -4,-0.6 3,-0.1 -0.917 46.5 168.1-115.2 130.8 19.2 40.1 11.8 119 121 A D E + 0 0 47 -24,-2.5 94,-0.3 -2,-0.4 2,-0.3 0.736 65.9 4.0 -99.2 -93.1 20.9 43.5 12.1 120 122 A R E - 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0 0 18 -2,-0.1 2,-0.2 63,-0.1 3,-0.1 -0.968 48.9 -88.8-147.7 152.6 -2.0 44.9 -1.8 132 134 A D - 0 0 141 -2,-0.3 62,-0.0 1,-0.1 -2,-0.0 -0.498 60.1 -91.4 -67.6 131.8 -4.4 43.9 -4.5 133 135 A V - 0 0 57 -2,-0.2 2,-0.2 1,-0.1 -1,-0.1 -0.090 43.1-140.0 -46.1 131.7 -2.6 41.7 -7.1 134 136 A T > - 0 0 30 90,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.567 18.1-120.7 -91.5 158.1 -1.2 43.8 -10.0 135 137 A E H > S+ 0 0 124 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.884 115.2 59.8 -66.1 -33.5 -1.3 42.7 -13.6 136 138 A G H > S+ 0 0 6 87,-0.7 4,-2.2 1,-0.2 88,-0.2 0.938 109.3 39.7 -58.4 -48.1 2.5 42.9 -13.5 137 139 A L H > S+ 0 0 3 87,-0.4 4,-2.7 86,-0.4 5,-0.3 0.864 113.4 55.0 -71.4 -34.4 2.7 40.3 -10.7 138 140 A N H X S+ 0 0 41 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.886 111.4 46.2 -64.3 -36.8 -0.0 38.2 -12.2 139 141 A A H < S+ 0 0 16 -4,-2.6 -2,-0.2 2,-0.2 -1,-0.2 0.891 112.7 49.4 -72.1 -40.4 2.0 38.1 -15.5 140 142 A V H >< S+ 0 0 3 -4,-2.2 3,-1.2 -5,-0.2 -2,-0.2 0.971 118.1 37.9 -63.2 -53.3 5.3 37.4 -13.7 141 143 A W H 3< S+ 0 0 4 -4,-2.7 48,-0.3 1,-0.2 -1,-0.2 0.753 116.7 52.9 -71.2 -23.6 3.9 34.5 -11.7 142 144 A G T 3< S+ 0 0 27 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.264 82.2 140.9 -95.0 12.3 1.7 33.3 -14.5 143 145 A Y < - 0 0 7 -3,-1.2 -3,-0.1 -4,-0.1 7,-0.0 -0.243 29.4-174.9 -58.7 136.0 4.6 33.1 -17.0 144 146 A T - 0 0 82 2,-0.1 5,-0.1 -110,-0.0 2,-0.1 -0.959 43.0 -83.1-125.8 145.0 4.8 30.3 -19.5 145 147 A P S S+ 0 0 47 0, 0.0 2,-0.2 0, 0.0 3,-0.1 -0.255 70.8 114.6 -60.5 130.6 8.0 30.2 -21.7 146 148 A S > - 0 0 32 1,-0.1 4,-2.2 -2,-0.1 5,-0.2 -0.824 65.8-115.0 177.9 148.2 8.4 32.2 -24.9 147 149 A I H > S+ 0 0 71 -2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.908 118.0 47.2 -60.3 -41.4 10.7 35.0 -26.0 148 150 A E H > S+ 0 0 113 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.869 109.8 51.7 -70.0 -35.9 7.8 37.4 -26.3 149 151 A N H > S+ 0 0 66 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.892 113.6 45.6 -67.0 -36.2 6.3 36.4 -22.9 150 152 A M H X S+ 0 0 6 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.880 109.1 54.8 -72.7 -37.5 9.7 37.1 -21.4 151 153 A R H X S+ 0 0 51 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.918 107.9 51.2 -61.0 -40.8 10.1 40.4 -23.3 152 154 A N H X S+ 0 0 71 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.904 109.5 49.3 -62.3 -41.9 6.8 41.4 -21.8 153 155 A L H X S+ 0 0 8 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.915 109.8 50.8 -64.7 -41.7 8.0 40.6 -18.3 154 156 A L H X S+ 0 0 14 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.898 109.6 51.3 -62.6 -37.6 11.2 42.5 -18.8 155 157 A D H < S+ 0 0 24 -4,-2.2 3,-0.2 1,-0.2 -1,-0.2 0.898 106.9 54.4 -63.4 -40.1 9.1 45.5 -20.0 156 158 A I H < S+ 0 0 10 -4,-2.2 67,-0.7 1,-0.2 94,-0.4 0.840 110.0 46.7 -62.5 -34.0 7.0 45.1 -16.8 157 159 A F H < S+ 0 0 31 -4,-1.8 94,-1.6 92,-0.1 93,-0.4 0.733 106.4 72.4 -80.6 -22.9 10.2 45.4 -14.7 158 160 A A < - 0 0 2 -4,-1.4 3,-0.2 -3,-0.2 90,-0.1 -0.643 49.9-168.6-103.2 153.3 11.6 48.4 -16.5 159 161 A Y S S+ 0 0 90 1,-0.3 2,-1.0 -2,-0.2 -1,-0.2 0.837 93.4 49.2 -92.9 -52.1 10.9 52.1 -16.7 160 162 A D S > S- 0 0 73 87,-0.2 3,-1.8 1,-0.1 -1,-0.3 -0.783 72.3-166.4 -90.8 101.8 13.2 52.6 -19.7 161 163 A R G > S+ 0 0 141 -2,-1.0 3,-1.5 1,-0.3 -1,-0.1 0.581 76.5 84.0 -66.5 -8.0 12.3 49.9 -22.1 162 164 A S G 3 S+ 0 0 82 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.719 82.6 63.9 -66.5 -17.8 15.5 50.6 -24.1 163 165 A L G < S+ 0 0 71 -3,-1.8 2,-1.0 1,-0.1 -1,-0.3 0.703 84.7 84.4 -76.4 -21.1 17.1 48.3 -21.6 164 166 A V < + 0 0 17 -3,-1.5 2,-0.2 -4,-0.2 -1,-0.1 -0.742 64.4 172.6 -88.3 101.7 14.9 45.4 -22.8 165 167 A T > - 0 0 57 -2,-1.0 4,-2.4 1,-0.1 5,-0.2 -0.638 47.7-112.2-106.5 164.7 16.8 44.0 -25.9 166 168 A D H > S+ 0 0 94 -2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.892 119.9 55.0 -60.6 -38.9 16.1 40.9 -28.0 167 169 A E H > S+ 0 0 124 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.922 108.5 45.6 -60.2 -47.8 19.3 39.5 -26.6 168 170 A L H > S+ 0 0 52 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.911 113.1 49.9 -64.3 -42.9 18.2 39.9 -22.9 169 171 A A H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.906 113.1 47.6 -62.0 -41.4 14.8 38.5 -23.7 170 172 A R H X S+ 0 0 152 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.935 112.3 48.5 -65.8 -46.6 16.4 35.5 -25.4 171 173 A L H X S+ 0 0 99 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.894 114.7 43.7 -62.9 -42.2 18.9 34.9 -22.6 172 174 A R H X S+ 0 0 44 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.833 110.6 56.0 -74.6 -29.4 16.3 35.1 -19.8 173 175 A Y H X S+ 0 0 66 -4,-1.9 4,-1.0 -5,-0.3 -2,-0.2 0.958 108.4 48.3 -63.1 -47.5 13.9 32.9 -21.8 174 176 A E H >< S+ 0 0 90 -4,-2.5 3,-0.5 1,-0.2 4,-0.2 0.879 109.4 53.0 -59.6 -37.2 16.7 30.3 -22.0 175 177 A A H >< S+ 0 0 6 -4,-1.7 3,-1.1 1,-0.2 -1,-0.2 0.892 105.8 55.1 -65.1 -37.1 17.3 30.6 -18.3 176 178 A S H 3< S+ 0 0 1 -4,-2.1 6,-0.4 1,-0.2 -1,-0.2 0.687 105.9 50.6 -70.6 -20.6 13.5 30.0 -17.7 177 179 A I T << S+ 0 0 81 -4,-1.0 -1,-0.2 -3,-0.5 3,-0.2 0.301 77.2 129.0-102.1 10.2 13.5 26.7 -19.6 178 180 A Q S X> S- 0 0 37 -3,-1.1 3,-2.3 -4,-0.2 4,-0.5 -0.257 80.2 -63.2 -60.5 153.6 16.4 25.0 -17.9 179 181 A P T 34 S- 0 0 123 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.104 120.2 -5.3 -43.2 119.2 15.7 21.5 -16.6 180 182 A G T 3> S+ 0 0 28 -3,-0.2 4,-2.0 1,-0.1 5,-0.2 0.276 102.9 109.2 79.4 -10.6 13.0 21.6 -13.9 181 183 A F H <> S+ 0 0 13 -3,-2.3 4,-2.5 2,-0.2 5,-0.2 0.973 81.7 37.2 -62.6 -60.2 12.7 25.4 -13.7 182 184 A Q H X S+ 0 0 27 -4,-0.5 4,-2.9 -6,-0.4 5,-0.2 0.842 114.0 60.6 -63.2 -32.2 9.3 26.1 -15.3 183 185 A E H > S+ 0 0 125 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.944 112.7 34.4 -60.4 -51.1 8.0 22.9 -13.6 184 186 A S H < S+ 0 0 13 -4,-2.0 4,-0.4 2,-0.2 -2,-0.2 0.840 119.1 53.5 -74.5 -32.4 8.7 24.2 -10.1 185 187 A F H >X S+ 0 0 8 -4,-2.5 3,-1.3 -5,-0.2 4,-0.8 0.938 104.9 51.7 -67.6 -48.1 7.9 27.8 -11.0 186 188 A S H 3< S+ 0 0 61 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.745 114.3 44.4 -62.2 -24.9 4.5 27.2 -12.5 187 189 A S T 3< S+ 0 0 78 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.454 98.7 76.9 -98.4 -0.9 3.4 25.3 -9.4 188 190 A M T <4 S+ 0 0 15 -3,-1.3 -2,-0.2 -4,-0.4 -1,-0.1 0.908 108.5 16.8 -75.7 -45.1 4.8 27.8 -7.0 189 191 A F S < S+ 0 0 6 -4,-0.8 -1,-0.2 -48,-0.3 -2,-0.1 -0.466 82.9 177.2-129.3 61.3 2.3 30.6 -7.2 190 192 A P - 0 0 48 0, 0.0 6,-0.2 0, 0.0 5,-0.1 -0.221 38.1 -49.4 -67.0 154.7 -0.9 29.1 -8.7 191 193 A E S S+ 0 0 110 1,-0.1 2,-0.1 2,-0.1 -53,-0.0 -0.365 117.9 53.6 -66.1 143.7 -4.1 31.1 -9.2 192 194 A P S > S- 0 0 73 0, 0.0 3,-0.9 0, 0.0 4,-0.3 0.362 71.6-179.8 -76.9 130.6 -5.7 32.7 -7.3 193 195 A R T >> + 0 0 33 1,-0.2 4,-1.1 2,-0.2 3,-1.0 0.617 66.8 81.1 -76.6 -11.8 -2.4 34.6 -6.7 194 196 A Q H 3> S+ 0 0 48 1,-0.3 4,-2.6 2,-0.2 3,-0.3 0.862 84.4 66.9 -59.6 -32.4 -3.8 37.0 -4.2 195 197 A R H <> S+ 0 0 106 -3,-0.9 4,-1.9 1,-0.2 -1,-0.3 0.848 99.6 48.4 -54.9 -38.0 -3.3 34.2 -1.7 196 198 A W H <> S+ 0 0 68 -3,-1.0 4,-2.5 -4,-0.3 -1,-0.2 0.785 108.7 50.9 -78.4 -28.6 0.5 34.4 -2.1 197 199 A I H X S+ 0 0 0 -4,-1.1 4,-2.5 -3,-0.3 -2,-0.2 0.945 114.0 46.6 -70.0 -46.3 0.7 38.1 -1.7 198 200 A D H < S+ 0 0 42 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.880 114.3 48.4 -60.3 -39.2 -1.4 37.7 1.5 199 201 A A H < S+ 0 0 46 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.927 113.4 44.6 -68.5 -46.8 0.8 34.8 2.6 200 202 A L H < S+ 0 0 5 -4,-2.5 -2,-0.2 -5,-0.1 -1,-0.2 0.870 99.8 87.0 -66.6 -37.8 4.2 36.5 2.0 201 203 A A S < S- 0 0 7 -4,-2.5 2,-0.3 -5,-0.2 -72,-0.2 -0.156 71.5-137.7 -62.8 156.3 3.0 39.8 3.6 202 204 A S - 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