==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-JAN-12 3VOF . COMPND 2 MOLECULE: CELLOBIOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COPRINOPSIS CINEREA; . AUTHOR M.TAMURA,T.MIYAZAKI,Y.TANAKA,M.YOSHIDA,A.NISHIKAWA,T.TONOZUK . 372 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.6 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 . 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 . 25 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 29.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 3 1 1 0 0 2 0 1 0 0 1 2 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 3 1 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 . 3 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 12 A S 0 0 129 0, 0.0 2,-0.3 0, 0.0 176,-0.0 0.000 360.0 360.0 360.0 118.6 2.1 6.4 7.1 2 13 A V - 0 0 106 4,-0.0 3,-0.0 0, 0.0 216,-0.0 -0.852 360.0 -88.4-124.0 157.1 1.8 8.4 10.3 3 14 A N > - 0 0 23 -2,-0.3 3,-1.4 1,-0.2 307,-0.0 -0.562 34.5-154.7 -63.1 112.2 4.4 9.9 12.7 4 15 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 127,-0.0 0.679 87.5 66.9 -67.1 -15.8 5.1 7.0 15.1 5 16 A Y T > S+ 0 0 10 2,-0.1 3,-1.2 294,-0.0 2,-0.3 0.697 77.6 97.3 -76.8 -19.5 6.1 9.4 17.9 6 17 A I T < S+ 0 0 100 -3,-1.4 3,-0.1 1,-0.2 -4,-0.0 -0.554 97.8 4.2 -76.2 127.7 2.6 10.8 18.3 7 18 A G T 3 S+ 0 0 64 -2,-0.3 70,-0.5 1,-0.2 2,-0.3 0.575 112.6 101.2 79.2 11.1 0.7 9.2 21.1 8 19 A R < - 0 0 74 -3,-1.2 -1,-0.2 68,-0.1 70,-0.2 -0.867 64.5-136.4-127.9 160.3 3.7 7.1 22.3 9 20 A S E -a 78 0A 38 68,-2.5 70,-1.9 -2,-0.3 3,-0.1 -0.952 29.3-128.7-115.7 107.5 6.4 7.2 25.0 10 21 A P E -a 79 0A 35 0, 0.0 70,-0.2 0, 0.0 2,-0.2 -0.285 34.5-102.9 -57.4 140.4 9.8 6.4 23.7 11 22 A L - 0 0 7 68,-2.6 36,-0.8 35,-0.1 2,-0.4 -0.421 21.4-132.8 -71.0 133.0 11.5 3.6 25.8 12 23 A V - 0 0 47 34,-0.2 2,-0.8 -2,-0.2 -1,-0.1 -0.718 25.2-128.4 -77.5 131.7 14.2 4.4 28.4 13 24 A I >> - 0 0 7 -2,-0.4 4,-2.1 32,-0.3 3,-0.5 -0.748 16.2-160.8 -90.4 108.8 17.1 2.0 27.9 14 25 A K H 3> S+ 0 0 122 -2,-0.8 4,-2.3 1,-0.2 -1,-0.2 0.859 87.9 57.0 -59.2 -37.6 17.8 0.4 31.3 15 26 A S H 3> S+ 0 0 69 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.855 108.7 47.7 -66.9 -32.3 21.3 -0.8 30.3 16 27 A Y H <> S+ 0 0 6 -3,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.928 109.1 52.5 -71.6 -46.4 22.3 2.8 29.4 17 28 A A H < S+ 0 0 15 -4,-2.1 4,-0.4 1,-0.2 -2,-0.2 0.882 108.1 53.9 -53.8 -38.1 20.8 4.2 32.7 18 29 A E H >< S+ 0 0 134 -4,-2.3 3,-1.4 1,-0.2 4,-0.3 0.900 103.3 53.7 -67.5 -37.8 23.0 1.6 34.5 19 30 A K H >< S+ 0 0 73 -4,-1.5 3,-1.6 1,-0.3 4,-0.5 0.865 100.1 64.0 -62.0 -33.9 26.2 2.8 32.8 20 31 A L T 3X S+ 0 0 0 -4,-1.7 4,-2.4 1,-0.3 -1,-0.3 0.606 80.7 80.8 -67.5 -12.0 25.4 6.3 34.0 21 32 A E H <> S+ 0 0 102 -3,-1.4 4,-2.4 -4,-0.4 -1,-0.3 0.847 88.5 55.7 -60.7 -31.6 25.7 5.0 37.6 22 33 A E H <> S+ 0 0 106 -3,-1.6 4,-1.8 -4,-0.3 -1,-0.2 0.848 107.4 48.5 -68.1 -34.3 29.5 5.4 37.1 23 34 A T H > S+ 0 0 0 -4,-0.5 4,-2.3 -3,-0.2 -2,-0.2 0.903 110.6 50.0 -71.5 -44.2 29.0 9.1 36.1 24 35 A I H X S+ 0 0 12 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.926 110.0 52.0 -57.0 -45.7 26.8 9.7 39.2 25 36 A A H X S+ 0 0 52 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.888 107.4 52.3 -60.9 -41.4 29.4 8.1 41.4 26 37 A Y H X S+ 0 0 94 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.948 111.3 46.0 -58.9 -50.9 32.1 10.3 39.9 27 38 A F H <>S+ 0 0 2 -4,-2.3 5,-2.6 1,-0.2 3,-0.4 0.914 111.9 51.3 -61.4 -42.5 30.0 13.5 40.7 28 39 A E H ><5S+ 0 0 104 -4,-2.7 3,-1.2 1,-0.2 -1,-0.2 0.896 107.5 53.5 -59.5 -40.4 29.2 12.2 44.2 29 40 A A H 3<5S+ 0 0 85 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.751 108.2 49.8 -67.0 -27.5 33.0 11.6 44.8 30 41 A Q T 3<5S- 0 0 123 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.474 117.1-116.1 -83.1 -5.3 33.7 15.2 43.8 31 42 A G T < 5 + 0 0 52 -3,-1.2 2,-1.4 -4,-0.4 -3,-0.2 0.654 70.0 143.8 74.4 17.8 31.0 16.4 46.2 32 43 A D >< + 0 0 48 -5,-2.6 4,-2.0 -6,-0.2 -1,-0.2 -0.649 15.8 165.4 -92.9 81.0 29.1 17.7 43.1 33 44 A E H > S+ 0 0 100 -2,-1.4 4,-2.5 1,-0.2 -1,-0.2 0.858 70.7 57.4 -67.0 -37.8 25.5 17.0 44.1 34 45 A L H > S+ 0 0 62 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.944 111.3 40.8 -59.1 -50.7 24.0 19.2 41.4 35 46 A N H > S+ 0 0 15 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.841 112.2 55.5 -72.6 -30.1 25.7 17.3 38.6 36 47 A A H X S+ 0 0 5 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.943 110.8 46.1 -58.8 -46.4 25.1 14.0 40.2 37 48 A A H X S+ 0 0 7 -4,-2.5 334,-2.0 1,-0.2 4,-1.5 0.847 109.9 53.5 -67.0 -36.5 21.4 14.8 40.3 38 49 A R H X S+ 0 0 49 -4,-2.1 4,-1.7 332,-0.3 -1,-0.2 0.872 106.1 53.4 -63.7 -37.2 21.5 16.1 36.7 39 50 A T H X S+ 0 0 0 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.883 103.7 56.3 -65.1 -38.2 23.0 12.7 35.7 40 51 A R H X S+ 0 0 124 -4,-1.8 4,-0.6 1,-0.2 -1,-0.2 0.896 103.9 54.4 -57.0 -39.9 20.0 11.0 37.4 41 52 A T H >< S+ 0 0 30 -4,-1.5 3,-1.5 1,-0.2 -2,-0.2 0.924 103.8 54.9 -58.9 -42.8 17.8 13.1 35.1 42 53 A V H >< S+ 0 0 0 -4,-1.7 3,-2.1 1,-0.3 -1,-0.2 0.857 95.6 67.0 -60.7 -35.0 19.6 11.7 32.1 43 54 A Q H 3< S+ 0 0 33 -4,-1.6 -1,-0.3 1,-0.3 -26,-0.2 0.768 102.0 48.8 -55.9 -26.8 18.9 8.2 33.3 44 55 A G T << S+ 0 0 52 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.311 87.7 101.4 -97.6 8.0 15.2 8.9 32.6 45 56 A I S < S- 0 0 14 -3,-2.1 -32,-0.3 -4,-0.1 -34,-0.0 -0.822 77.4-116.2 -94.6 127.9 15.7 10.3 29.0 46 57 A P + 0 0 23 0, 0.0 2,-0.3 0, 0.0 269,-0.3 -0.320 39.7 172.3 -65.9 143.8 14.9 7.9 26.2 47 58 A T - 0 0 2 -36,-0.8 34,-0.4 34,-0.1 2,-0.4 -0.856 35.5 -91.2-138.8 170.1 17.7 6.9 23.8 48 59 A F - 0 0 2 267,-1.2 2,-0.5 268,-0.5 34,-0.2 -0.727 29.4-136.4 -87.1 138.8 18.2 4.4 21.0 49 60 A A E -b 82 0A 14 32,-2.6 34,-2.3 -2,-0.4 2,-0.5 -0.849 22.7-140.8 -91.0 123.8 19.5 0.9 21.7 50 61 A W E -b 83 0A 36 -2,-0.5 2,-1.3 32,-0.2 34,-0.2 -0.760 12.3-157.8 -93.4 127.0 22.1 -0.1 19.1 51 62 A I E +b 84 0A 1 32,-3.2 34,-1.6 -2,-0.5 6,-0.1 -0.707 34.2 156.9 -96.2 78.9 22.2 -3.6 17.7 52 63 A S + 0 0 32 -2,-1.3 2,-0.3 32,-0.1 -1,-0.2 0.367 58.5 13.4 -96.3 3.3 25.9 -3.2 16.8 53 64 A D S > S- 0 0 58 -3,-0.1 4,-0.5 46,-0.1 3,-0.2 -0.961 84.4 -95.1-162.9 174.5 26.9 -6.8 16.7 54 65 A S T >4 S+ 0 0 25 -2,-0.3 3,-1.3 1,-0.2 4,-0.4 0.876 118.2 58.0 -66.0 -39.1 25.4 -10.3 16.7 55 66 A A G >4 S+ 0 0 64 1,-0.3 3,-1.8 2,-0.2 -1,-0.2 0.872 97.5 62.4 -59.9 -36.5 25.6 -10.8 20.5 56 67 A T G >4 S+ 0 0 36 1,-0.3 3,-2.0 -3,-0.2 4,-0.4 0.710 83.1 77.6 -68.6 -17.7 23.5 -7.7 21.0 57 68 A I G XX S+ 0 0 0 -3,-1.3 3,-1.7 -4,-0.5 4,-0.5 0.867 84.4 66.8 -52.3 -33.7 20.6 -9.4 19.3 58 69 A D G <4 S+ 0 0 102 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.604 92.2 60.0 -67.9 -12.5 20.2 -11.3 22.6 59 70 A T G <> S+ 0 0 67 -3,-2.0 4,-2.2 -4,-0.2 -1,-0.3 0.619 85.8 79.2 -86.0 -15.4 19.2 -8.0 24.3 60 71 A I H <> S+ 0 0 1 -3,-1.7 4,-2.4 -4,-0.4 -2,-0.2 0.920 92.7 44.9 -65.6 -46.0 16.2 -7.5 22.1 61 72 A Q H X S+ 0 0 44 -4,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.926 113.1 50.2 -69.9 -40.1 13.8 -9.9 23.8 62 73 A P H > S+ 0 0 80 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.914 112.2 49.7 -58.2 -40.5 14.7 -8.7 27.3 63 74 A L H X S+ 0 0 19 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.900 110.9 49.1 -61.1 -43.3 14.1 -5.1 26.1 64 75 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.896 110.8 49.5 -64.5 -41.2 10.8 -6.1 24.7 65 76 A A H X S+ 0 0 48 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.915 112.0 49.1 -64.6 -42.8 9.7 -7.9 27.9 66 77 A D H X S+ 0 0 31 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.895 112.7 47.7 -58.3 -46.1 10.8 -4.8 29.9 67 78 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.880 110.3 50.5 -66.3 -41.8 8.8 -2.5 27.5 68 79 A V H X S+ 0 0 7 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.921 111.0 50.2 -63.7 -42.9 5.6 -4.7 27.6 69 80 A A H X S+ 0 0 59 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.905 113.0 45.6 -59.2 -43.4 5.8 -4.6 31.4 70 81 A H H X S+ 0 0 85 -4,-2.1 4,-2.6 2,-0.2 6,-0.4 0.887 112.0 51.9 -70.0 -38.1 6.2 -0.8 31.5 71 82 A Q H X S+ 0 0 26 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.913 112.0 45.5 -62.3 -43.9 3.4 -0.4 28.9 72 83 A E H < S+ 0 0 130 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.789 116.9 44.5 -76.0 -27.5 0.9 -2.6 30.9 73 84 A A H < S+ 0 0 91 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.927 123.9 33.0 -76.2 -48.1 1.8 -0.9 34.3 74 85 A S H < S- 0 0 44 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.665 94.2-132.9 -85.7 -22.1 1.7 2.7 33.0 75 86 A G < + 0 0 54 -4,-2.0 2,-0.3 1,-0.3 -3,-0.1 0.479 64.4 130.2 75.4 4.3 -1.0 2.4 30.3 76 87 A E - 0 0 82 -6,-0.4 2,-0.7 -5,-0.2 -1,-0.3 -0.650 65.4-120.1 -88.0 146.1 1.3 4.3 27.9 77 88 A Q - 0 0 108 -70,-0.5 -68,-2.5 -2,-0.3 2,-0.2 -0.794 35.6-142.2 -85.9 115.2 2.0 3.0 24.4 78 89 A V E -a 9 0A 0 -2,-0.7 53,-1.1 -70,-0.2 2,-0.6 -0.508 9.2-151.9 -84.7 143.7 5.8 2.5 24.4 79 90 A L E -ac 10 131A 0 -70,-1.9 -68,-2.6 -2,-0.2 2,-0.6 -0.956 11.8-151.5-113.7 111.9 8.0 3.2 21.3 80 91 A V E - c 0 132A 0 51,-2.7 53,-2.6 -2,-0.6 2,-0.6 -0.740 9.7-153.7 -86.2 122.4 11.1 1.0 21.3 81 92 A Q E + c 0 133A 2 -2,-0.6 -32,-2.6 -34,-0.4 2,-0.3 -0.867 20.6 171.0-104.6 120.5 13.9 2.8 19.5 82 93 A L E -bc 49 134A 2 51,-2.3 53,-2.5 -2,-0.6 2,-0.4 -0.926 23.8-148.8-125.6 151.1 16.6 0.6 17.9 83 94 A V E -bc 50 135A 0 -34,-2.3 -32,-3.2 -2,-0.3 2,-0.7 -0.983 8.2-151.2-116.3 131.3 19.5 1.0 15.5 84 95 A I E +bc 51 136A 2 51,-2.7 53,-3.0 -2,-0.4 2,-0.2 -0.904 31.2 159.3 -96.9 116.7 20.6 -1.7 13.1 85 96 A Y + 0 0 18 -34,-1.6 51,-0.1 -2,-0.7 -2,-0.0 -0.654 29.2 98.0-145.0 78.9 24.3 -1.2 12.7 86 97 A N + 0 0 0 -2,-0.2 15,-0.1 13,-0.1 -1,-0.1 0.137 36.6 157.8-156.0 30.0 26.3 -4.2 11.4 87 98 A L > - 0 0 1 -3,-0.1 3,-0.9 1,-0.1 14,-0.3 -0.203 52.8 -98.4 -55.9 147.8 26.9 -3.9 7.6 88 99 A P T 3 S+ 0 0 2 0, 0.0 14,-0.3 0, 0.0 -1,-0.1 -0.464 112.9 17.4 -67.5 148.1 29.9 -5.9 6.3 89 100 A D T 3 S- 0 0 26 12,-2.2 3,-0.4 1,-0.1 13,-0.1 0.903 101.4-160.8 50.7 47.2 32.9 -3.7 5.9 90 101 A R < + 0 0 15 -3,-0.9 4,-0.1 11,-0.5 -1,-0.1 -0.151 59.8 10.6 -61.5 146.9 31.1 -1.2 8.2 91 102 A A S > S- 0 0 2 48,-0.4 3,-2.1 47,-0.2 6,-0.3 0.913 78.8-172.2 52.6 54.6 32.1 2.5 8.4 92 103 A a T 3 S+ 0 0 5 -3,-0.4 61,-0.3 1,-0.3 60,-0.2 0.634 71.4 55.0 -60.1 -25.4 34.3 2.1 5.4 93 104 A A T 3 S+ 0 0 40 46,-0.2 -1,-0.3 59,-0.1 2,-0.3 0.359 111.5 42.0 -95.3 4.7 36.0 5.5 5.4 94 105 A A < - 0 0 16 -3,-2.1 240,-0.1 -4,-0.1 239,-0.1 -0.877 64.8-143.8-136.8 173.8 37.2 5.2 8.9 95 106 A K S > S+ 0 0 129 -2,-0.3 3,-1.3 237,-0.1 239,-0.1 0.614 82.2 82.9-107.6 -21.7 38.9 2.6 11.1 96 107 A A T 3 S+ 0 0 0 1,-0.3 253,-0.5 228,-0.1 229,-0.2 0.781 99.2 33.3 -58.3 -34.5 37.3 3.4 14.5 97 108 A S T 3 S+ 0 0 21 -6,-0.3 -1,-0.3 -7,-0.1 -2,-0.1 0.074 73.9 149.7-120.9 23.1 34.0 1.5 14.0 98 109 A D < - 0 0 39 -3,-1.3 -7,-0.1 -7,-0.1 2,-0.1 -0.341 34.8-150.6 -53.0 134.8 35.0 -1.5 11.9 99 110 A G - 0 0 12 2,-0.3 -10,-0.1 -12,-0.3 -46,-0.1 -0.149 26.0 -87.2-103.9-164.7 32.6 -4.3 12.8 100 111 A E S S+ 0 0 88 -2,-0.1 2,-0.4 -12,-0.0 -47,-0.1 0.654 99.7 76.2 -85.0 -18.3 32.6 -8.1 12.9 101 112 A F - 0 0 16 -14,-0.3 -12,-2.2 -15,-0.1 -11,-0.5 -0.813 56.5-177.9 -99.5 136.2 31.5 -8.8 9.3 102 113 A H > > - 0 0 50 -2,-0.4 3,-2.2 3,-0.3 5,-1.5 -0.994 32.1-132.3-135.0 138.7 33.9 -8.4 6.4 103 114 A L G > 5S+ 0 0 56 -2,-0.4 3,-0.7 1,-0.3 5,-0.3 0.807 108.4 57.2 -60.2 -31.5 33.2 -8.9 2.7 104 115 A D G 3 5S+ 0 0 148 1,-0.2 -1,-0.3 2,-0.1 -3,-0.0 0.393 107.1 51.5 -79.1 1.1 36.3 -11.1 2.3 105 116 A D G < 5S- 0 0 97 -3,-2.2 -3,-0.3 0, 0.0 -1,-0.2 -0.330 131.4 -80.9-134.1 52.1 35.0 -13.4 5.0 106 117 A D T <>5S+ 0 0 87 -3,-0.7 4,-2.1 -5,-0.1 -3,-0.2 0.754 78.1 153.3 62.1 28.9 31.4 -14.2 3.8 107 118 A G H >< + 0 0 0 -5,-1.5 4,-2.5 1,-0.2 -4,-0.2 0.809 61.7 55.6 -63.2 -36.7 30.2 -10.9 5.3 108 119 A A H > S+ 0 0 49 -5,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.936 112.4 42.3 -62.0 -47.4 27.2 -10.4 3.0 109 120 A N H > S+ 0 0 95 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.869 113.6 53.1 -66.5 -37.0 25.7 -13.7 3.9 110 121 A K H X S+ 0 0 73 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.885 107.3 52.2 -65.3 -39.2 26.5 -13.2 7.5 111 122 A Y H X S+ 0 0 2 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.934 107.2 52.1 -61.9 -45.3 24.7 -9.9 7.5 112 123 A R H X S+ 0 0 118 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.911 110.3 48.2 -56.7 -43.3 21.6 -11.4 6.0 113 124 A A H X S+ 0 0 51 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.867 109.4 53.1 -66.6 -36.7 21.6 -14.1 8.8 114 125 A Y H X S+ 0 0 3 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.931 110.6 47.5 -60.8 -46.6 22.0 -11.3 11.4 115 126 A V H X S+ 0 0 1 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.935 108.8 54.2 -60.4 -44.9 19.0 -9.5 9.9 116 127 A D H X S+ 0 0 75 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.877 107.4 51.5 -57.8 -39.1 17.0 -12.7 9.9 117 128 A R H X S+ 0 0 109 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.915 110.3 48.1 -63.0 -44.9 17.7 -13.1 13.6 118 129 A I H X S+ 0 0 2 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.931 108.9 53.7 -62.7 -45.6 16.6 -9.6 14.4 119 130 A V H < S+ 0 0 29 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.911 107.8 50.8 -55.1 -45.5 13.4 -10.1 12.3 120 131 A A H >< S+ 0 0 57 -4,-2.1 3,-1.7 1,-0.2 -1,-0.2 0.921 109.1 50.5 -61.3 -42.5 12.5 -13.2 14.4 121 132 A E H >< S+ 0 0 57 -4,-2.0 3,-0.7 1,-0.3 -1,-0.2 0.843 110.7 50.1 -62.4 -31.1 13.0 -11.3 17.7 122 133 A L T 3< S+ 0 0 0 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.292 102.9 63.8 -91.0 12.0 10.7 -8.6 16.4 123 134 A S T < S+ 0 0 49 -3,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.246 75.1 114.7-119.7 8.3 8.1 -11.2 15.4 124 135 A T S <> S- 0 0 42 -3,-0.7 4,-2.0 -4,-0.1 5,-0.1 -0.270 81.1-105.7 -73.6 165.3 7.2 -12.6 18.9 125 136 A A H > S+ 0 0 75 1,-0.2 4,-0.6 2,-0.2 -1,-0.1 0.892 124.1 48.9 -57.1 -42.1 3.8 -12.2 20.6 126 137 A D H >4 S+ 0 0 55 1,-0.2 3,-1.1 2,-0.2 4,-0.3 0.898 107.8 53.4 -65.0 -41.8 5.3 -9.6 22.9 127 138 A A H >4 S+ 0 0 0 1,-0.3 3,-1.8 -6,-0.2 -2,-0.2 0.888 101.6 61.6 -59.2 -36.5 6.9 -7.7 20.0 128 139 A D H 3< S+ 0 0 99 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.755 97.6 57.8 -61.0 -26.5 3.4 -7.6 18.4 129 140 A K T << S+ 0 0 99 -3,-1.1 -1,-0.3 -4,-0.6 2,-0.2 0.547 105.3 63.1 -78.1 -10.7 2.2 -5.6 21.5 130 141 A L S < S- 0 0 6 -3,-1.8 2,-0.4 -4,-0.3 -51,-0.1 -0.584 72.0-131.8-114.6 167.8 4.8 -2.9 20.8 131 142 A H E -c 79 0A 15 -53,-1.1 -51,-2.7 -2,-0.2 2,-0.4 -0.966 22.8-152.2-118.2 147.5 5.7 -0.3 18.2 132 143 A F E -cd 80 176A 0 43,-2.5 45,-2.7 -2,-0.4 2,-0.5 -0.923 14.9-162.9-123.7 140.3 9.3 0.2 17.0 133 144 A S E -cd 81 177A 0 -53,-2.6 -51,-2.3 -2,-0.4 2,-0.5 -0.992 24.5-171.2-116.6 115.9 11.3 3.1 15.6 134 145 A I E -cd 82 178A 0 43,-2.7 45,-3.0 -2,-0.5 2,-0.4 -0.951 17.2-154.6-122.9 119.6 14.4 1.7 13.8 135 146 A V E -cd 83 179A 0 -53,-2.5 -51,-2.7 -2,-0.5 2,-0.7 -0.777 22.1-138.8 -86.7 130.2 17.3 3.7 12.4 136 147 A L E -cd 84 180A 0 43,-2.8 45,-2.1 -2,-0.4 -51,-0.1 -0.847 56.0 -36.7-103.2 112.5 19.0 1.8 9.6 137 148 A E > - 0 0 1 -53,-3.0 3,-0.5 -2,-0.7 4,-0.4 0.878 61.5-145.5 54.2 69.9 22.8 1.7 9.3 138 149 A P T 3 S+ 0 0 7 0, 0.0 -47,-0.2 0, 0.0 -1,-0.1 -0.230 81.3 22.8 -53.0 149.4 24.4 5.0 10.3 139 150 A D T 3 S+ 0 0 48 85,-0.1 -48,-0.4 1,-0.1 -47,-0.3 0.885 100.6 101.3 59.6 44.4 27.6 6.0 8.4 140 151 A S S X S+ 0 0 1 -3,-0.5 3,-1.9 -49,-0.1 4,-0.4 0.610 75.6 28.2-116.9 -83.9 26.8 3.9 5.3 141 152 A L T >> S+ 0 0 1 -4,-0.4 3,-1.2 1,-0.3 4,-0.9 0.732 107.7 71.0 -66.0 -24.2 25.3 5.3 2.1 142 153 A G H 3> S+ 0 0 5 1,-0.3 4,-1.7 2,-0.2 3,-0.5 0.836 91.8 62.4 -56.7 -31.3 26.9 8.8 2.7 143 154 A N H <> S+ 0 0 1 -3,-1.9 4,-1.8 1,-0.2 -1,-0.3 0.792 96.8 55.8 -65.6 -28.9 30.1 7.0 1.9 144 155 A M H <4 S+ 0 0 22 -3,-1.2 -1,-0.2 -4,-0.4 4,-0.2 0.773 107.8 50.7 -74.1 -24.5 28.9 6.2 -1.6 145 156 A V H < S+ 0 0 31 -4,-0.9 -2,-0.2 -3,-0.5 -1,-0.2 0.920 133.1 3.6 -76.9 -43.5 28.2 9.9 -2.3 146 157 A T H < S+ 0 0 40 -4,-1.7 3,-0.3 1,-0.1 -3,-0.2 0.572 123.7 56.9-122.0 -15.9 31.6 11.3 -1.2 147 158 A N >< + 0 0 32 -4,-1.8 3,-2.1 -5,-0.4 7,-0.3 0.110 57.6 116.9-115.5 22.4 34.0 8.5 -0.3 148 159 A M T 3 S+ 0 0 75 1,-0.3 6,-0.2 -4,-0.2 -1,-0.2 0.721 70.9 69.5 -65.3 -17.3 34.2 6.3 -3.4 149 160 A H T 3 S+ 0 0 144 -3,-0.3 -1,-0.3 4,-0.1 -2,-0.1 0.619 80.5 88.8 -70.3 -15.1 37.9 7.2 -3.6 150 161 A V S X> S- 0 0 37 -3,-2.1 4,-2.5 -7,-0.2 3,-0.6 -0.785 79.8-141.3 -85.6 120.2 38.5 5.2 -0.5 151 162 A P H 3> S+ 0 0 102 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.868 99.5 52.7 -52.3 -43.5 39.2 1.6 -1.6 152 163 A K H 3> S+ 0 0 65 -60,-0.2 4,-1.0 1,-0.2 -59,-0.1 0.882 112.0 46.9 -60.5 -38.9 37.1 -0.1 1.2 153 164 A a H X> S+ 0 0 0 -3,-0.6 4,-1.4 -6,-0.3 3,-0.6 0.934 109.7 51.3 -69.5 -46.7 34.1 2.1 0.3 154 165 A Q H 3< S+ 0 0 133 -4,-2.5 3,-0.4 -7,-0.3 4,-0.4 0.917 113.8 47.4 -52.5 -42.4 34.4 1.5 -3.5 155 166 A G H 3< S+ 0 0 58 -4,-2.3 4,-0.3 -5,-0.2 -1,-0.2 0.699 115.5 43.9 -72.7 -21.3 34.4 -2.3 -2.6 156 167 A A H S+ 0 0 82 -4,-0.4 4,-2.9 1,-0.2 5,-0.2 0.909 114.6 51.5 -62.8 -41.8 27.0 -2.7 -3.6 159 170 A A H > S+ 0 0 15 -4,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.841 108.7 51.3 -66.8 -34.1 27.0 -4.5 -0.2 160 171 A Y H X S+ 0 0 1 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.955 114.1 42.7 -66.9 -49.2 25.8 -1.4 1.6 161 172 A K H X S+ 0 0 38 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.937 119.1 43.7 -63.1 -45.8 22.9 -0.9 -0.9 162 173 A E H X S+ 0 0 118 -4,-2.9 4,-2.1 -5,-0.2 -1,-0.2 0.865 114.4 51.0 -69.6 -35.4 22.0 -4.6 -1.0 163 174 A G H X S+ 0 0 8 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.949 112.7 43.4 -64.7 -52.5 22.3 -4.9 2.8 164 175 A I H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.915 112.6 54.6 -61.0 -41.8 20.1 -2.0 3.7 165 176 A A H X S+ 0 0 1 -4,-2.2 4,-3.0 -5,-0.3 -1,-0.2 0.912 108.2 48.8 -55.4 -47.0 17.6 -3.1 1.0 166 177 A Y H X S+ 0 0 28 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.908 111.6 49.8 -60.6 -42.9 17.4 -6.5 2.6 167 178 A T H X S+ 0 0 0 -4,-2.3 4,-0.7 2,-0.2 3,-0.3 0.947 113.0 45.5 -61.7 -48.1 16.9 -4.9 6.0 168 179 A I H >< S+ 0 0 0 -4,-3.1 3,-1.4 1,-0.2 -2,-0.2 0.955 113.6 49.9 -57.5 -50.3 14.1 -2.7 4.7 169 180 A A H 3< S+ 0 0 6 -4,-3.0 3,-0.5 1,-0.3 -1,-0.2 0.770 111.0 50.6 -61.4 -26.5 12.5 -5.6 2.9 170 181 A S H 3< S+ 0 0 29 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.541 105.5 55.6 -88.6 -10.2 12.6 -7.7 6.0 171 182 A L << + 0 0 1 -3,-1.4 2,-1.1 -4,-0.7 -1,-0.2 -0.157 62.4 132.3-123.1 37.9 11.0 -5.2 8.4 172 183 A Q + 0 0 62 -3,-0.5 5,-0.1 3,-0.0 45,-0.0 -0.768 31.3 135.4 -91.4 93.2 7.7 -4.4 6.7 173 184 A K > - 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0 0 7 38,-0.1 40,-2.5 39,-0.1 41,-0.5 -0.176 41.2 -67.0 55.0-141.1 24.3 11.6 7.7 184 195 A H >>> - 0 0 18 38,-0.2 3,-2.0 39,-0.2 4,-1.9 -0.899 43.6 -92.2-145.9 167.7 24.3 15.3 8.6 185 196 A G H 3>5S+ 0 0 0 1,-0.3 4,-1.1 -2,-0.3 5,-0.3 0.800 119.5 57.5 -56.7 -34.6 24.3 18.7 7.0 186 197 A G H 345S+ 0 0 13 3,-0.1 -1,-0.3 2,-0.1 97,-0.1 0.567 116.7 34.4 -73.6 -10.5 28.1 19.1 6.9 187 198 A W H <45S+ 0 0 46 -3,-2.0 3,-0.3 96,-0.0 -2,-0.2 0.799 135.9 12.8-104.8 -66.3 28.4 15.8 5.0 188 199 A L H <5S+ 0 0 0 -4,-1.9 -3,-0.2 -6,-0.2 9,-0.2 0.459 108.9 79.6 -98.2 -0.4 25.5 15.5 2.5 189 200 A G << + 0 0 0 -4,-1.1 54,-0.4 -5,-0.6 -1,-0.2 0.684 60.9 111.2 -84.4 -20.1 24.0 19.0 2.7 190 201 A W S >> S- 0 0 91 -5,-0.3 3,-2.3 -3,-0.3 4,-0.9 -0.273 84.2-111.3 -51.4 140.6 26.5 20.7 0.4 191 202 A N H >> S+ 0 0 92 50,-0.4 3,-0.8 1,-0.3 4,-0.6 0.834 115.1 50.8 -50.0 -42.9 24.7 21.6 -2.8 192 203 A D H 34 S+ 0 0 146 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.605 108.8 52.4 -75.4 -11.2 26.4 19.0 -5.0 193 204 A N H <> S+ 0 0 31 -3,-2.3 4,-1.8 2,-0.1 -1,-0.2 0.609 89.2 80.0 -96.5 -13.7 25.7 16.2 -2.6 194 205 A L H S+ 0 0 50 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.838 112.3 52.3 -66.8 -27.1 23.1 12.0 -5.4 197 208 A S H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 5,-0.2 0.964 111.1 45.2 -65.8 -55.4 22.1 11.5 -1.7 198 209 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.910 113.7 52.1 -51.5 -44.3 18.4 11.6 -2.6 199 210 A E H X S+ 0 0 109 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.895 108.2 48.7 -63.6 -40.5 19.1 9.2 -5.5 200 211 A I H X S+ 0 0 15 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.854 110.0 52.3 -72.3 -32.2 20.9 6.6 -3.5 201 212 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.926 114.0 43.6 -63.6 -44.6 18.2 6.6 -0.8 202 213 A K H X S+ 0 0 51 -4,-2.2 4,-2.7 -5,-0.2 -2,-0.2 0.914 111.5 53.6 -68.1 -39.9 15.6 6.0 -3.6 203 214 A E H X S+ 0 0 81 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.910 110.8 47.7 -57.7 -44.3 17.8 3.4 -5.3 204 215 A T H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.911 111.6 48.9 -66.8 -41.6 18.1 1.5 -2.0 205 216 A L H X S+ 0 0 8 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.900 110.2 52.3 -63.5 -40.1 14.3 1.7 -1.4 206 217 A D H X S+ 0 0 71 -4,-2.7 4,-1.0 1,-0.2 -2,-0.2 0.872 107.1 52.1 -66.0 -37.4 13.7 0.4 -4.9 207 218 A L H >X S+ 0 0 47 -4,-2.1 4,-0.9 1,-0.2 3,-0.6 0.907 108.8 51.3 -60.8 -42.7 16.0 -2.5 -4.3 208 219 A A H >X S+ 0 0 0 -4,-2.0 4,-3.0 1,-0.2 3,-0.6 0.879 105.8 55.3 -61.2 -36.7 14.0 -3.3 -1.2 209 220 A R H 3< S+ 0 0 102 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.692 99.4 60.3 -73.3 -19.2 10.8 -3.2 -3.2 210 221 A Q H << S+ 0 0 159 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.763 113.8 38.0 -72.9 -27.7 12.3 -5.8 -5.6 211 222 A I H << S+ 0 0 88 -4,-0.9 -2,-0.2 -3,-0.6 -3,-0.1 0.901 132.6 22.1 -86.0 -50.6 12.5 -8.1 -2.6 212 223 A T S >< S- 0 0 43 -4,-3.0 3,-1.8 -5,-0.1 -1,-0.3 -0.950 88.5-127.0-123.9 106.8 9.3 -7.1 -0.8 213 224 A P T 3 S+ 0 0 94 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.233 92.0 11.5 -51.5 135.3 6.6 -5.5 -3.0 214 225 A N T 3 S+ 0 0 128 1,-0.2 -5,-0.1 -5,-0.2 -4,-0.1 0.627 85.9 168.1 70.8 15.7 5.3 -2.2 -1.7 215 226 A A < + 0 0 0 -3,-1.8 2,-0.3 -10,-0.1 -1,-0.2 -0.290 10.0 178.1 -55.9 140.9 8.1 -1.9 0.9 216 227 A T - 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