==== 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 ISOMERASE 08-DEC-00 1HNU . COMPND 2 MOLECULE: D3,D2-ENOYL COA ISOMERASE ECI1; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR A.M.MURSULA,D.M.F.VAN AALTEN,J.K.HILTUNEN,R.K.WIERENGA . 248 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12638.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 80.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.0 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 . 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 . 16 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 40.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.4 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 1 0 2 0 1 2 0 0 0 1 0 0 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 2 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 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 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 8 A N 0 0 84 0, 0.0 3,-0.2 0, 0.0 29,-0.0 0.000 360.0 360.0 360.0 131.4 37.7 66.1 13.5 2 9 A E + 0 0 192 1,-0.2 3,-0.1 3,-0.0 16,-0.0 0.561 360.0 57.6-100.6 -15.3 37.7 67.1 9.9 3 10 A K S S+ 0 0 41 1,-0.2 15,-2.7 14,-0.1 2,-0.3 0.455 109.8 41.8 -94.8 -12.4 40.5 64.9 8.7 4 11 A I E +A 17 0A 2 13,-0.2 2,-0.2 -3,-0.2 -1,-0.2 -0.947 61.4 176.0-141.7 129.5 38.9 61.6 9.8 5 12 A S E -A 16 0A 53 11,-2.1 11,-3.2 -2,-0.3 2,-0.3 -0.735 6.8-167.9-121.3 174.1 35.3 60.3 9.6 6 13 A Y E +A 15 0A 102 9,-0.2 2,-0.3 -2,-0.2 9,-0.2 -0.977 7.6 175.7-157.6 163.7 33.7 57.1 10.5 7 14 A R E -A 14 0A 104 7,-1.9 7,-3.5 -2,-0.3 2,-0.4 -0.926 25.5-122.8-164.1 162.8 30.5 55.2 10.0 8 15 A I E -A 13 0A 75 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.930 20.9-179.7-117.9 139.0 29.0 51.8 10.8 9 16 A E E > -A 12 0A 78 3,-2.6 3,-2.2 -2,-0.4 -2,-0.0 -0.935 63.8 -58.3-141.7 94.8 27.6 49.5 8.1 10 17 A G T 3 S- 0 0 59 -2,-0.4 -1,-0.1 1,-0.3 36,-0.0 -0.353 124.5 -11.8 63.3-122.7 26.2 46.2 9.5 11 18 A P T 3 S+ 0 0 29 0, 0.0 37,-3.3 0, 0.0 38,-2.0 0.309 120.0 94.7 -88.0 4.4 29.1 44.5 11.3 12 19 A F E < -Ab 9 49A 4 -3,-2.2 -3,-2.6 35,-0.2 2,-0.6 -0.873 54.2-164.0-105.9 123.6 31.7 46.9 9.9 13 20 A F E -Ab 8 50A 1 36,-2.6 38,-3.0 -2,-0.5 2,-0.5 -0.960 22.3-157.6-104.8 116.0 32.9 50.1 11.7 14 21 A I E -Ab 7 51A 2 -7,-3.5 -7,-1.9 -2,-0.6 2,-0.4 -0.852 12.8-169.4-108.3 126.7 34.6 52.1 8.9 15 22 A I E -Ab 6 52A 0 36,-3.0 38,-2.6 -2,-0.5 2,-0.4 -0.951 9.3-165.2-113.9 134.0 37.2 54.7 9.6 16 23 A H E -Ab 5 53A 50 -11,-3.2 -11,-2.1 -2,-0.4 2,-0.6 -0.976 17.4-148.0-132.6 125.1 38.3 57.0 6.8 17 24 A L E +A 4 0A 4 36,-2.3 -13,-0.2 -2,-0.4 -14,-0.1 -0.820 23.5 179.6 -84.3 120.1 41.3 59.3 6.5 18 25 A I + 0 0 54 -15,-2.7 -14,-0.2 -2,-0.6 3,-0.1 -0.305 45.4 97.7-129.7 58.3 40.0 62.1 4.3 19 26 A N > > + 0 0 38 -16,-0.2 5,-2.2 36,-0.1 3,-1.1 -0.454 34.1 155.2-136.5 57.4 42.8 64.7 3.9 20 27 A P G > 5 + 0 0 50 0, 0.0 3,-1.7 0, 0.0 37,-0.2 0.802 66.4 65.3 -61.5 -28.4 44.3 63.7 0.5 21 28 A D G 3 5S+ 0 0 159 1,-0.3 -2,-0.0 2,-0.1 35,-0.0 0.819 110.4 38.1 -66.0 -32.5 45.7 67.2 -0.2 22 29 A N G X 5S- 0 0 73 -3,-1.1 3,-2.0 3,-0.1 -1,-0.3 0.059 117.9-111.5-101.5 16.6 48.1 66.8 2.7 23 30 A L T < 5 - 0 0 71 -3,-1.7 38,-2.2 1,-0.3 39,-0.2 0.872 63.8 -72.8 57.6 38.2 48.7 63.1 2.0 24 31 A N T 3 > - 0 0 74 -2,-0.4 4,-2.1 36,-0.2 3,-1.6 -0.725 43.3 -90.7 -98.0 176.5 49.1 65.4 14.1 28 35 A G H 3> S+ 0 0 19 1,-0.3 4,-2.7 -2,-0.2 5,-0.2 0.830 127.3 52.5 -53.7 -42.5 49.0 64.2 17.7 29 36 A E H 3> S+ 0 0 121 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.774 106.3 53.5 -70.3 -29.8 45.4 65.0 18.0 30 37 A D H <> S+ 0 0 1 -3,-1.6 4,-3.3 2,-0.2 -2,-0.2 0.943 109.3 49.3 -71.6 -36.6 44.5 63.0 14.9 31 38 A Y H X S+ 0 0 4 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.928 112.1 48.0 -69.5 -33.5 46.3 60.0 16.4 32 39 A I H X S+ 0 0 42 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.931 111.1 50.4 -64.3 -50.3 44.4 60.4 19.7 33 40 A Y H X S+ 0 0 55 -4,-2.0 4,-2.6 -5,-0.2 5,-0.2 0.979 108.2 53.3 -56.5 -40.8 41.2 60.7 17.7 34 41 A L H X S+ 0 0 8 -4,-3.3 4,-2.4 1,-0.2 -2,-0.2 0.948 109.4 49.5 -60.5 -39.9 42.1 57.5 15.8 35 42 A G H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.929 109.6 50.3 -64.5 -38.2 42.6 55.7 19.2 36 43 A E H X S+ 0 0 96 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.837 107.2 54.5 -68.6 -34.9 39.2 56.9 20.5 37 44 A L H X S+ 0 0 4 -4,-2.6 4,-3.3 -5,-0.2 5,-0.3 0.946 107.4 50.1 -63.0 -41.5 37.5 55.7 17.3 38 45 A L H X S+ 0 0 1 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.924 109.0 52.6 -65.2 -37.2 39.0 52.2 17.9 39 46 A E H X S+ 0 0 88 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.924 109.3 49.0 -57.8 -43.3 37.7 52.4 21.5 40 47 A L H >X S+ 0 0 87 -4,-2.1 4,-1.1 1,-0.2 3,-0.7 0.980 114.0 45.4 -64.6 -43.9 34.2 53.2 20.2 41 48 A A H >< S+ 0 0 0 -4,-3.3 3,-0.6 1,-0.2 6,-0.3 0.934 110.0 55.5 -63.4 -37.0 34.4 50.3 17.7 42 49 A D H 3< S+ 0 0 29 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.840 110.3 44.8 -66.9 -26.5 35.7 48.0 20.4 43 50 A R H << S+ 0 0 192 -4,-1.5 2,-1.1 -3,-0.7 -1,-0.2 0.531 87.8 99.6 -98.1 -7.5 32.8 48.7 22.7 44 51 A N X< - 0 0 42 -4,-1.1 3,-2.7 -3,-0.6 -1,-0.1 -0.619 60.3-158.0 -78.8 109.4 30.1 48.4 20.0 45 52 A R T 3 S+ 0 0 207 -2,-1.1 -1,-0.2 1,-0.3 -4,-0.0 0.669 90.2 56.7 -64.6 -11.9 28.6 45.0 20.4 46 53 A D T 3 S+ 0 0 115 -36,-0.0 2,-0.4 -5,-0.0 -1,-0.3 0.496 89.0 89.4 -90.9 -16.7 27.3 45.1 16.8 47 54 A V < + 0 0 0 -3,-2.7 -35,-0.2 -6,-0.3 3,-0.1 -0.785 37.7 161.5 -85.3 135.2 30.8 45.7 15.3 48 55 A Y + 0 0 52 -37,-3.3 45,-2.1 -2,-0.4 2,-0.4 0.526 66.9 39.8-113.8 -24.9 32.9 42.7 14.3 49 56 A F E -bc 12 93A 19 -38,-2.0 -36,-2.6 43,-0.2 2,-0.6 -0.997 61.3-155.4-128.9 138.8 35.4 44.3 11.9 50 57 A T E -bc 13 94A 0 43,-2.9 45,-2.6 -2,-0.4 2,-0.6 -0.970 18.2-163.5-117.1 107.8 37.2 47.7 12.1 51 58 A I E -bc 14 95A 0 -38,-3.0 -36,-3.0 -2,-0.6 2,-0.6 -0.880 5.6-157.5-100.9 126.6 38.2 48.8 8.6 52 59 A I E +bc 15 96A 6 43,-3.4 45,-3.1 -2,-0.6 2,-0.3 -0.890 20.5 170.3-105.1 123.7 40.7 51.6 8.1 53 60 A Q E -b 16 0A 6 -38,-2.6 -36,-2.3 -2,-0.6 2,-0.2 -0.810 9.4-173.9-131.9 150.8 40.5 53.4 4.8 54 61 A S - 0 0 0 43,-0.3 2,-0.3 -2,-0.3 -36,-0.1 -0.698 15.0-124.9-128.7-146.0 42.2 56.5 3.4 55 62 A S + 0 0 15 3,-0.4 3,-0.5 4,-0.3 -36,-0.1 -0.960 58.5 21.6-165.9 150.7 42.1 58.7 0.3 56 63 A G S S- 0 0 29 -2,-0.3 129,-0.2 1,-0.2 -2,-0.1 -0.418 106.9 -45.3 81.3-164.2 44.2 60.1 -2.5 57 64 A R S S+ 0 0 140 -37,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.590 121.2 57.0 -87.5 -18.8 47.6 58.6 -3.5 58 65 A F - 0 0 44 -3,-0.5 -3,-0.4 42,-0.2 44,-0.2 -0.913 62.3-151.8-113.1 147.0 49.1 58.1 0.0 59 66 A F S S- 0 0 10 42,-2.4 -4,-0.3 -2,-0.3 43,-0.2 0.908 85.9 -37.7 -75.4 -41.4 47.6 56.1 2.9 60 67 A S B -g 102 0C 0 41,-2.0 43,-1.7 -3,-0.1 -1,-0.3 -0.786 39.8-143.2 178.3 132.2 49.5 58.5 5.1 61 68 A S - 0 0 33 -38,-2.2 2,-0.2 1,-0.2 -36,-0.1 0.432 55.8-121.5 -82.2 7.4 52.8 60.3 5.1 62 69 A G + 0 0 1 -38,-0.3 -36,-2.8 -39,-0.2 -1,-0.2 -0.681 68.2 15.6 93.8-156.8 53.1 59.9 8.9 63 70 A A B -f 26 0B 36 -2,-0.2 2,-0.7 -38,-0.2 -36,-0.2 -0.305 67.8-136.6 -61.0 132.6 53.5 62.6 11.6 64 71 A D - 0 0 31 -38,-3.6 2,-0.8 -40,-0.1 -36,-0.2 -0.868 14.8-164.3 -92.4 112.9 52.6 66.1 10.6 65 72 A F 0 0 64 -2,-0.7 -38,-0.1 1,-0.2 -2,-0.0 -0.858 360.0 360.0 -99.4 100.0 55.1 68.7 11.9 66 73 A K 0 0 203 -2,-0.8 -1,-0.2 0, 0.0 0, 0.0 0.061 360.0 360.0 30.7 360.0 53.6 72.2 11.7 67 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 68 89 A E > 0 0 190 0, 0.0 3,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 35.8 61.5 74.4 27.0 69 90 A T G > + 0 0 136 1,-0.2 3,-0.9 2,-0.1 0, 0.0 0.697 360.0 81.4 -81.5 -12.9 57.9 74.5 25.7 70 91 A S G > + 0 0 74 1,-0.3 3,-1.1 2,-0.1 2,-0.3 0.872 56.1 91.5 -61.3 -22.8 59.9 72.2 23.5 71 92 A K G X + 0 0 146 -3,-0.6 3,-1.7 1,-0.3 -1,-0.3 0.489 55.5 111.9 -59.1 21.5 59.2 69.6 26.2 72 93 A W G <> + 0 0 104 -3,-0.9 4,-1.2 1,-0.3 -1,-0.3 0.371 51.1 83.1 -64.6 -10.4 56.3 69.2 23.7 73 94 A V H <> S+ 0 0 27 -3,-1.1 4,-2.8 2,-0.2 -1,-0.3 0.737 77.6 67.1 -78.7 -14.3 57.9 65.9 23.0 74 95 A S H <> S+ 0 0 64 -3,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.920 102.6 43.8 -74.7 -33.7 56.0 64.5 26.0 75 96 A N H > S+ 0 0 81 -4,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.888 114.1 53.0 -80.1 -24.6 52.7 65.0 24.3 76 97 A F H X S+ 0 0 25 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.961 113.0 40.8 -66.5 -54.5 54.3 63.5 21.2 77 98 A V H X S+ 0 0 20 -4,-2.8 4,-2.2 2,-0.2 5,-0.2 0.918 114.9 54.0 -64.1 -34.7 55.5 60.4 23.0 78 99 A A H X S+ 0 0 53 -4,-2.4 4,-1.9 -5,-0.3 -2,-0.2 0.917 108.7 47.9 -74.7 -31.1 52.2 60.2 24.9 79 100 A R H X S+ 0 0 81 -4,-2.4 4,-1.9 1,-0.2 5,-0.3 0.927 109.7 52.2 -77.5 -36.3 50.2 60.3 21.7 80 101 A N H X S+ 0 0 16 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.914 112.6 45.4 -59.7 -48.7 52.3 57.6 20.0 81 102 A V H X S+ 0 0 47 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.861 111.6 52.3 -60.5 -41.1 51.8 55.2 23.0 82 103 A Y H X S+ 0 0 65 -4,-1.9 4,-2.0 -5,-0.2 -2,-0.2 0.947 113.8 40.3 -67.6 -47.5 48.2 55.8 23.4 83 104 A V H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 5,-0.2 0.930 115.7 52.3 -72.5 -33.0 47.3 55.1 19.7 84 105 A T H X S+ 0 0 0 -4,-2.3 4,-3.0 -5,-0.3 5,-0.2 0.934 109.8 48.9 -64.3 -47.7 49.7 52.1 19.6 85 106 A D H X S+ 0 0 47 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.938 107.9 55.3 -58.4 -37.6 48.1 50.6 22.7 86 107 A A H X S+ 0 0 4 -4,-2.0 4,-0.6 -5,-0.2 -1,-0.2 0.891 111.0 43.8 -62.7 -41.6 44.7 51.1 21.2 87 108 A F H >< S+ 0 0 4 -4,-1.9 3,-0.8 1,-0.2 -2,-0.2 0.933 113.3 52.6 -69.0 -41.4 45.7 49.0 18.0 88 109 A I H 3< S+ 0 0 9 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.879 116.5 36.2 -59.6 -43.3 47.4 46.4 20.2 89 110 A K H 3< S+ 0 0 102 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.568 82.7 127.6 -95.1 -2.2 44.5 45.7 22.5 90 111 A H << - 0 0 2 -3,-0.8 4,-0.1 -4,-0.6 -51,-0.1 -0.279 43.1-161.4 -57.8 133.4 41.7 46.1 19.9 91 112 A S + 0 0 48 2,-0.1 2,-0.2 125,-0.0 122,-0.2 0.573 62.9 81.5 -94.8 -6.3 39.4 43.0 20.0 92 113 A K S S- 0 0 10 1,-0.1 2,-0.4 120,-0.1 -43,-0.2 -0.572 97.8 -86.5 -98.6 158.0 37.7 43.4 16.6 93 114 A V E -c 49 0A 17 -45,-2.1 -43,-2.9 -2,-0.2 2,-0.5 -0.552 45.3-146.9 -69.1 117.6 39.3 42.3 13.3 94 115 A L E -c 50 0A 0 -2,-0.4 21,-1.5 -45,-0.2 20,-1.4 -0.805 18.1-176.2 -96.7 128.9 41.4 45.2 12.1 95 116 A I E -cd 51 115A 1 -45,-2.6 -43,-3.4 -2,-0.5 2,-0.5 -0.989 10.8-156.8-128.8 122.2 41.7 45.6 8.3 96 117 A C E -cd 52 116A 1 19,-2.9 21,-2.8 -2,-0.4 2,-0.9 -0.862 4.9-157.6-101.3 135.9 43.8 48.1 6.6 97 118 A C E - d 0 117A 0 -45,-3.1 2,-1.0 -2,-0.5 -43,-0.3 -0.866 16.8-156.3-106.5 102.7 42.9 49.2 3.0 98 119 A L E + d 0 118A 0 19,-3.4 21,-2.3 -2,-0.9 22,-0.3 -0.733 21.2 172.6 -89.3 105.8 46.3 50.5 1.8 99 120 A N - 0 0 0 -2,-1.0 -1,-0.2 19,-0.2 86,-0.1 0.361 69.1 -26.8 -92.8 1.3 45.5 52.9 -1.0 100 121 A G S S- 0 0 2 24,-0.1 -42,-0.2 85,-0.0 23,-0.1 -0.968 99.5 -25.2 174.8-169.8 49.2 54.0 -1.2 101 122 A P - 0 0 13 0, 0.0 -42,-2.4 0, 0.0 -41,-2.0 -0.137 45.3-157.3 -59.0 153.2 52.4 54.4 0.9 102 123 A A E -gh 60 125C 0 22,-1.8 24,-2.1 -43,-0.2 2,-0.3 -0.979 10.8-167.7-132.8 135.1 52.4 54.7 4.7 103 124 A I E >> - h 0 126C 32 -43,-1.7 3,-0.9 -2,-0.4 4,-0.8 -0.954 45.7 -21.0-128.2 145.3 55.4 56.3 6.5 104 125 A G H 3> S+ 0 0 9 22,-2.1 4,-2.2 -2,-0.3 5,-0.2 -0.112 124.7 0.5 62.5-130.0 56.4 56.4 10.2 105 126 A L H 3> S+ 0 0 3 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.900 134.3 53.9 -62.2 -39.2 53.8 55.9 12.9 106 127 A S H <> S+ 0 0 3 -3,-0.9 4,-2.0 1,-0.2 -1,-0.2 0.955 107.9 49.9 -67.5 -29.4 51.1 55.4 10.4 107 128 A A H X S+ 0 0 0 -4,-0.8 4,-1.9 19,-0.2 -2,-0.2 0.884 107.9 56.1 -71.1 -24.4 53.2 52.7 8.8 108 129 A A H X S+ 0 0 0 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.936 107.0 48.2 -75.0 -38.0 53.6 51.2 12.3 109 130 A L H >< S+ 0 0 9 -4,-2.4 3,-0.9 2,-0.2 4,-0.3 0.891 105.4 57.0 -69.1 -36.5 49.8 51.1 12.7 110 131 A V H >< S+ 0 0 2 -4,-2.0 3,-1.7 1,-0.2 -1,-0.2 0.935 104.8 54.1 -56.8 -41.0 49.4 49.4 9.3 111 132 A A H 3< S+ 0 0 0 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.640 104.4 55.6 -71.9 -9.4 51.8 46.6 10.6 112 133 A L T << S+ 0 0 15 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.424 85.5 102.1 -96.9 -5.5 49.4 46.2 13.7 113 134 A C S < S- 0 0 1 -3,-1.7 -18,-0.2 -4,-0.3 3,-0.1 -0.532 73.4-133.9 -79.3 155.1 46.3 45.5 11.6 114 135 A D S S+ 0 0 66 -20,-1.4 2,-0.3 1,-0.2 -19,-0.2 0.747 86.9 18.6 -73.2 -31.5 45.3 41.8 11.2 115 136 A I E -d 95 0A 49 -21,-1.5 -19,-2.9 -5,-0.1 2,-0.4 -0.999 67.1-162.4-144.4 141.9 44.7 41.9 7.5 116 137 A V E -d 96 0A 3 57,-0.4 59,-2.6 -2,-0.3 60,-0.7 -0.991 2.2-167.2-135.4 129.8 45.9 44.3 4.8 117 138 A Y E -de 97 176A 8 -21,-2.8 -19,-3.4 -2,-0.4 2,-0.4 -0.934 14.8-146.2-111.4 146.0 44.7 44.8 1.2 118 139 A S E -de 98 177A 0 58,-2.5 60,-2.5 -2,-0.4 61,-0.3 -0.833 12.5-147.5-116.9 144.8 46.7 46.8 -1.3 119 140 A I S S- 0 0 0 -21,-2.3 61,-2.9 -2,-0.4 2,-0.3 0.912 78.8 -29.7 -69.5 -45.1 45.4 49.1 -4.1 120 141 A N S > S- 0 0 4 -22,-0.3 3,-1.5 59,-0.2 -1,-0.2 -0.944 74.1 -78.8-161.6-177.4 48.3 48.3 -6.4 121 142 A D T 3 S+ 0 0 94 1,-0.3 44,-0.3 -2,-0.3 45,-0.2 0.227 110.2 76.1 -82.4 10.3 52.0 47.3 -6.5 122 143 A K T 3 + 0 0 118 43,-0.1 -1,-0.3 42,-0.1 -22,-0.0 0.519 68.1 111.5 -96.4 -3.1 53.3 50.8 -5.8 123 144 A V < + 0 0 2 -3,-1.5 42,-1.0 -25,-0.1 2,-0.3 -0.258 41.3 168.9 -62.6 155.1 52.4 50.7 -2.1 124 145 A Y E - 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0 0 94 -5,-2.4 -34,-0.4 -6,-0.3 -1,-0.2 -0.822 44.0-107.9-110.3 145.3 64.9 51.6 3.1 162 183 A P - 0 0 45 0, 0.0 2,-0.9 0, 0.0 -36,-0.2 -0.383 14.8-126.2 -69.4 149.7 61.2 50.9 2.4 163 184 A F E -I 125 0C 0 -38,-3.4 -38,-2.6 -2,-0.1 2,-0.1 -0.877 46.7-162.3 -88.5 105.5 59.4 47.6 2.8 164 185 A K E > -I 124 0C 121 -2,-0.9 4,-2.9 -40,-0.2 -40,-0.2 -0.379 31.0 -92.5 -88.8 174.9 58.1 47.5 -0.8 165 186 A Y H > S+ 0 0 52 -42,-1.0 4,-2.8 -44,-0.3 5,-0.2 0.827 122.0 53.8 -53.7 -49.8 55.3 45.6 -2.5 166 187 A D H > S+ 0 0 80 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.963 112.4 45.5 -57.3 -41.3 57.5 42.7 -3.6 167 188 A I H > S+ 0 0 36 1,-0.2 4,-1.3 2,-0.2 -2,-0.2 0.914 111.1 53.3 -65.5 -42.9 58.7 42.2 0.0 168 189 A M H ><>S+ 0 0 0 -4,-2.9 5,-2.5 1,-0.2 3,-0.6 0.962 112.8 43.3 -61.1 -37.4 55.2 42.5 1.3 169 190 A C H ><5S+ 0 0 55 -4,-2.8 3,-1.4 1,-0.3 -2,-0.2 0.891 107.1 59.2 -78.0 -33.9 54.0 39.8 -1.1 170 191 A E H 3<5S+ 0 0 139 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.723 113.0 41.2 -64.9 -25.4 57.0 37.5 -0.4 171 192 A N T <<5S- 0 0 66 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.313 110.4-116.5-100.4 6.8 55.9 37.6 3.2 172 193 A G T < 5S+ 0 0 58 -3,-1.4 -3,-0.2 -4,-0.3 -4,-0.1 0.830 72.5 135.5 69.7 19.8 52.0 37.3 2.8 173 194 A F < + 0 0 14 -5,-2.5 2,-0.5 -6,-0.2 -57,-0.4 0.813 62.9 56.7 -70.9 -36.5 51.6 40.7 4.4 174 195 A I - 0 0 16 -6,-0.5 -57,-0.2 -9,-0.1 3,-0.2 -0.879 66.0-167.3 -98.1 122.7 49.1 41.6 1.7 175 196 A S S S+ 0 0 79 -59,-2.6 2,-0.3 -2,-0.5 -58,-0.2 0.770 76.1 4.4 -77.8 -33.9 46.1 39.3 1.5 176 197 A K E -e 117 0A 85 -60,-0.7 -58,-2.5 0, 0.0 2,-0.5 -0.960 57.7-151.8-154.7 130.5 44.9 40.7 -1.9 177 198 A N E -e 118 0A 43 -2,-0.3 -58,-0.2 -60,-0.2 -57,-0.1 -0.932 8.3-164.1 -95.8 127.9 46.2 43.3 -4.4 178 199 A F - 0 0 22 -60,-2.5 -59,-0.2 -2,-0.5 -58,-0.1 0.492 22.6-141.5 -92.8 -11.7 43.3 44.9 -6.3 179 200 A N + 0 0 119 -61,-0.3 -59,-0.2 1,-0.2 -60,-0.1 0.889 44.9 150.2 50.0 56.7 45.5 46.3 -9.0 180 201 A M - 0 0 40 -61,-2.9 -1,-0.2 1,-0.1 -2,-0.1 -0.796 53.0 -90.1-114.4 154.6 43.6 49.6 -9.4 181 202 A P > - 0 0 84 0, 0.0 3,-1.5 0, 0.0 7,-0.2 -0.351 30.1-125.7 -60.0 152.4 45.0 53.0 -10.5 182 203 A S T 3 S+ 0 0 7 1,-0.3 3,-0.4 2,-0.1 -62,-0.0 0.508 102.0 75.5 -75.1 -2.5 46.2 55.2 -7.7 183 204 A S T 3 S+ 0 0 92 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.504 96.1 50.5 -90.5 -6.2 43.9 58.0 -8.8 184 205 A N <> + 0 0 65 -3,-1.5 4,-1.6 1,-0.1 3,-0.3 -0.330 47.7 148.9-139.9 81.8 40.9 56.3 -7.4 185 206 A A H > S+ 0 0 3 -3,-0.4 4,-3.9 1,-0.2 5,-0.3 0.887 78.0 67.7 -61.8 -31.4 41.2 55.1 -3.7 186 207 A E H > S+ 0 0 154 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.963 101.9 42.1 -61.8 -47.6 37.5 55.7 -3.6 187 208 A A H > S+ 0 0 42 -3,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.912 115.0 50.8 -69.0 -34.7 36.7 52.9 -5.9 188 209 A F H X S+ 0 0 0 -4,-1.6 4,-3.1 2,-0.2 5,-0.3 0.981 108.7 53.0 -65.5 -42.2 39.3 50.5 -4.2 189 210 A N H X S+ 0 0 7 -4,-3.9 4,-1.9 1,-0.2 -1,-0.2 0.937 111.7 45.1 -55.6 -44.3 37.8 51.3 -0.9 190 211 A A H X S+ 0 0 55 -4,-2.1 4,-2.9 -5,-0.3 -1,-0.2 0.919 110.2 53.0 -72.4 -38.8 34.3 50.4 -2.1 191 212 A K H X S+ 0 0 74 -4,-2.6 4,-2.9 -5,-0.2 5,-0.3 0.946 107.3 52.8 -65.0 -28.5 35.4 47.2 -3.8 192 213 A V H X S+ 0 0 1 -4,-3.1 4,-3.0 -5,-0.2 5,-0.2 0.980 111.5 47.0 -66.9 -39.5 37.1 46.0 -0.6 193 214 A L H X S+ 0 0 6 -4,-1.9 4,-2.8 -5,-0.3 5,-0.2 0.930 109.6 53.2 -70.2 -37.6 33.9 46.6 1.2 194 215 A E H X S+ 0 0 106 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.948 112.0 44.8 -60.1 -41.6 31.9 44.8 -1.5 195 216 A E H X S+ 0 0 32 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.952 111.7 52.7 -72.0 -38.3 34.2 41.8 -1.2 196 217 A L H X S+ 0 0 6 -4,-3.0 4,-1.8 -5,-0.3 -1,-0.2 0.908 105.5 54.3 -56.4 -48.1 34.0 41.8 2.6 197 218 A R H X S+ 0 0 121 -4,-2.8 4,-0.8 1,-0.2 3,-0.4 0.975 112.0 45.5 -56.9 -37.3 30.2 41.9 2.6 198 219 A E H >< S+ 0 0 121 -4,-2.0 3,-0.8 1,-0.2 -2,-0.2 0.931 110.4 52.5 -71.8 -36.4 30.2 38.8 0.4 199 220 A K H 3< S+ 0 0 105 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.809 105.4 53.8 -73.4 -27.1 32.8 36.9 2.5 200 221 A V H >< S+ 0 0 25 -4,-1.8 3,-2.1 -3,-0.4 -1,-0.2 0.714 80.7 115.7 -78.6 -13.2 31.0 37.3 5.9 201 222 A K T << S+ 0 0 134 -4,-0.8 3,-0.1 -3,-0.8 -3,-0.0 -0.312 84.7 9.4 -57.8 133.7 27.8 35.9 4.5 202 223 A G T 3 S+ 0 0 88 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.175 101.0 124.8 88.7 -23.3 26.9 32.6 6.3 203 224 A L < - 0 0 105 -3,-2.1 2,-1.3 1,-0.1 -1,-0.3 -0.443 67.8-122.5 -78.7 151.7 29.6 33.0 9.0 204 225 A Y >> - 0 0 163 1,-0.2 3,-2.0 -2,-0.2 4,-0.7 -0.696 27.1-160.8 -86.9 100.0 29.2 33.0 12.7 205 226 A L H >> S+ 0 0 28 -2,-1.3 4,-1.3 1,-0.3 3,-0.6 0.774 84.5 60.7 -56.1 -34.0 30.7 36.4 13.5 206 227 A P H 3> S+ 0 0 50 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.826 97.2 63.4 -66.4 -25.8 31.3 35.8 17.2 207 228 A S H <> S+ 0 0 60 -3,-2.0 4,-2.4 2,-0.2 5,-0.3 0.936 97.6 55.9 -64.4 -36.4 33.6 33.0 16.0 208 229 A C H X S+ 0 0 124 -4,-1.7 3,-0.6 2,-0.2 4,-0.5 0.963 115.5 52.5 -69.2 -38.8 43.2 33.4 21.1 215 236 A L H >< S+ 0 0 113 -4,-3.4 3,-1.3 1,-0.3 4,-0.3 0.899 107.0 52.1 -61.6 -46.6 45.3 34.5 18.1 216 237 A K H >X S+ 0 0 49 -4,-3.4 4,-1.6 1,-0.2 3,-1.1 0.778 94.6 70.6 -64.1 -23.0 46.3 37.7 19.8 217 238 A S H << S+ 0 0 80 -4,-1.0 4,-0.3 -3,-0.6 -1,-0.2 0.745 83.9 73.2 -73.5 -12.6 47.4 35.9 23.0 218 239 A N T << S+ 0 0 113 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.889 120.7 5.8 -60.8 -48.2 50.5 34.5 21.1 219 240 A H T <> S+ 0 0 82 -3,-1.1 4,-2.7 -4,-0.3 -2,-0.2 0.391 96.1 108.2-123.0 8.1 52.3 38.0 21.0 220 241 A I H X S+ 0 0 40 -4,-1.6 4,-2.6 1,-0.3 5,-0.2 0.881 83.2 46.3 -62.6 -42.8 50.2 40.3 23.1 221 242 A D H > S+ 0 0 131 -4,-0.3 4,-2.5 1,-0.2 -1,-0.3 0.869 112.8 50.9 -61.3 -43.0 52.6 40.6 26.1 222 243 A A H > S+ 0 0 41 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.917 111.1 49.2 -60.2 -43.2 55.5 41.1 23.7 223 244 A F H X S+ 0 0 24 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.944 112.7 46.0 -63.8 -45.7 53.6 43.9 21.9 224 245 A N H X S+ 0 0 63 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.907 114.2 49.5 -62.9 -41.1 52.7 45.6 25.3 225 246 A K H X S+ 0 0 150 -4,-2.5 4,-3.0 -5,-0.2 5,-0.3 0.951 110.1 49.9 -60.8 -51.2 56.3 45.3 26.4 226 247 A A H X S+ 0 0 5 -4,-2.9 4,-2.9 1,-0.2 5,-0.3 0.915 106.7 55.5 -54.6 -41.8 57.6 46.7 23.1 227 248 A N H X S+ 0 0 10 -4,-2.4 4,-1.3 -5,-0.2 -1,-0.2 0.961 113.8 41.6 -56.8 -44.4 55.3 49.7 23.4 228 249 A S H X S+ 0 0 60 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.961 117.8 43.2 -74.5 -41.6 56.7 50.5 26.8 229 250 A V H X S+ 0 0 53 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.808 107.6 59.6 -76.0 -26.8 60.4 49.8 26.2 230 251 A E H X S+ 0 0 7 -4,-2.9 4,-1.4 -5,-0.3 -1,-0.2 0.934 112.2 41.7 -59.0 -44.3 60.4 51.7 22.8 231 252 A V H >X S+ 0 0 34 -4,-1.3 4,-1.1 -5,-0.3 3,-0.8 0.991 114.7 49.8 -67.0 -45.1 59.2 54.8 24.7 232 253 A N H >< S+ 0 0 96 -4,-2.8 3,-0.7 1,-0.3 4,-0.5 0.902 113.3 47.5 -57.0 -46.1 61.7 54.2 27.6 233 254 A E H 3< S+ 0 0 101 -4,-2.6 3,-0.3 1,-0.2 4,-0.3 0.771 105.3 56.7 -69.3 -34.3 64.5 53.8 25.3 234 255 A S H XX S+ 0 0 12 -4,-1.4 4,-2.0 -3,-0.8 3,-1.6 0.703 84.1 85.1 -67.2 -27.1 63.9 56.8 23.0 235 256 A L H S+ 0 0 121 -4,-0.5 4,-2.1 -3,-0.3 -1,-0.3 0.710 106.0 57.1 -66.9 -29.7 67.8 59.7 25.8 237 258 A Y H <>>S+ 0 0 89 -3,-1.6 4,-1.2 -4,-0.3 5,-0.6 0.931 111.8 43.3 -63.7 -44.3 67.6 60.2 22.1 238 259 A W H <5S+ 0 0 20 -4,-2.0 3,-0.5 2,-0.2 -2,-0.2 0.923 111.2 53.7 -65.1 -42.3 65.3 63.2 22.8 239 260 A V H <5S+ 0 0 130 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.939 107.1 52.2 -60.5 -42.6 67.5 64.4 25.7 240 261 A D H <5S- 0 0 118 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.805 106.4-135.6 -61.1 -32.8 70.5 64.4 23.4 241 262 A G T X5 + 0 0 20 -4,-1.2 4,-1.9 -3,-0.5 -3,-0.1 0.364 65.2 125.0 94.3 -3.1 68.5 66.6 20.9 242 263 A E H > S+ 0 0 0 0, 0.0 4,-3.5 0, 0.0 -1,-0.2 0.927 107.3 55.7 -56.9 -45.2 65.6 64.2 16.7 244 265 A L H > S+ 0 0 74 2,-0.2 4,-0.7 -6,-0.2 -2,-0.2 0.956 110.5 44.7 -49.8 -55.9 64.7 67.9 17.4 245 266 A K H >< S+ 0 0 141 -4,-1.9 3,-3.3 1,-0.2 -3,-0.1 0.986 118.1 42.6 -52.2 -64.0 67.4 69.1 15.0 246 267 A R H 3< S+ 0 0 92 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.784 107.5 59.8 -56.0 -34.3 66.4 66.5 12.2 247 268 A F H 3< S+ 0 0 22 -4,-3.5 2,-1.2 -5,-0.3 -1,-0.3 0.655 92.1 72.7 -65.7 -21.2 62.7 67.2 12.9 248 269 A R << 0 0 198 -3,-3.3 -1,-0.2 -4,-0.7 -4,-0.0 -0.832 360.0 360.0 -87.1 73.1 63.6 70.8 11.9 249 270 A Q 0 0 201 -2,-1.2 -3,-0.0 0, 0.0 0, 0.0 -0.907 360.0 360.0 177.3 360.0 64.0 69.6 8.2