==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-MAY-05 1ZOI . COMPND 2 MOLECULE: ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR F.ELMI,H.T.LEE,J.Y.HUANG,Y.C.HSIEH,Y.L.WANG,Y.J.CHEN, . 824 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27546.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 608 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 90 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 65 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 99 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 263 31.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.9 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 0 3 3 2 1 3 0 10 5 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 9 3 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 PARALLEL BRIDGES PER LADDER . 1 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 0 0 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 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 S 0 0 75 0, 0.0 12,-2.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 167.4 48.6 7.4 60.6 2 3 A Y E -A 12 0A 105 10,-0.2 2,-0.4 52,-0.0 10,-0.2 -0.959 360.0-163.9-138.3 154.2 47.1 9.8 58.0 3 4 A V E -A 11 0A 9 8,-1.5 8,-2.7 -2,-0.3 2,-0.5 -0.985 22.1-131.6-133.7 142.6 44.8 12.7 57.7 4 5 A T E -A 10 0A 87 -2,-0.4 6,-0.2 6,-0.2 2,-0.0 -0.862 23.6-141.2 -98.2 127.2 43.2 14.0 54.5 5 6 A T > - 0 0 11 4,-2.4 3,-1.8 -2,-0.5 72,-0.1 -0.253 29.5 -98.7 -79.2 171.8 43.5 17.7 53.9 6 7 A K T 3 S+ 0 0 175 1,-0.3 -1,-0.1 70,-0.1 71,-0.0 0.868 125.6 49.9 -57.4 -39.2 40.9 20.0 52.4 7 8 A D T 3 S- 0 0 76 2,-0.1 -1,-0.3 1,-0.0 -2,-0.0 0.132 125.3 -98.8 -90.5 22.1 42.6 19.7 49.1 8 9 A G S < S+ 0 0 52 -3,-1.8 2,-0.4 1,-0.2 -2,-0.1 0.705 72.2 144.9 73.8 24.2 42.9 15.9 49.1 9 10 A V - 0 0 2 54,-0.0 -4,-2.4 56,-0.0 2,-0.7 -0.762 46.1-134.1 -96.5 139.3 46.4 15.4 50.3 10 11 A Q E -A 4 0A 68 -2,-0.4 53,-2.8 -6,-0.2 2,-0.6 -0.837 21.7-164.7 -92.9 116.7 47.3 12.5 52.6 11 12 A I E -A 3 0A 0 -8,-2.7 -8,-1.5 -2,-0.7 2,-0.2 -0.911 7.5-147.8-105.9 119.2 49.5 13.8 55.4 12 13 A F E +A 2 0A 21 -2,-0.6 43,-2.7 43,-0.3 2,-0.3 -0.591 24.5 172.6 -83.0 144.3 51.4 11.1 57.4 13 14 A Y E -B 54 0B 13 -12,-2.3 2,-0.4 41,-0.3 41,-0.3 -0.989 29.3-136.0-151.6 160.2 52.0 11.7 61.1 14 15 A K E -B 53 0B 5 39,-2.8 39,-2.0 -2,-0.3 2,-0.4 -0.915 17.6-175.7-113.8 141.2 53.3 10.1 64.3 15 16 A D E +B 52 0B 25 -2,-0.4 602,-0.4 600,-0.3 2,-0.4 -0.878 12.8 170.7-142.9 104.4 51.4 10.5 67.5 16 17 A W E +B 51 0B 1 35,-2.9 35,-2.8 -2,-0.4 600,-0.1 -0.908 30.8 39.7-121.9 146.6 53.0 9.1 70.6 17 18 A G S S- 0 0 0 -2,-0.4 33,-0.2 33,-0.2 600,-0.1 -0.371 94.9 -28.0 111.7 168.4 52.3 9.2 74.3 18 19 A P > - 0 0 51 0, 0.0 3,-2.2 0, 0.0 -2,-0.1 -0.315 56.8-129.1 -56.3 132.9 49.3 9.3 76.7 19 20 A R T 3 S+ 0 0 116 1,-0.3 31,-0.1 -4,-0.0 4,-0.1 0.799 108.9 46.8 -54.3 -29.7 46.3 10.7 74.9 20 21 A D T 3 S+ 0 0 150 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.301 90.2 109.2 -97.9 10.3 45.8 13.1 77.8 21 22 A A S < S- 0 0 13 -3,-2.2 28,-0.1 1,-0.1 27,-0.1 -0.493 83.4 -83.4 -86.9 155.8 49.4 14.2 78.2 22 23 A P - 0 0 79 0, 0.0 28,-3.0 0, 0.0 2,-0.3 -0.339 54.4-126.6 -57.8 133.3 50.7 17.8 77.3 23 24 A V E -c 50 0B 23 26,-0.2 68,-2.4 65,-0.1 2,-0.4 -0.643 26.0-175.2 -96.0 139.7 51.4 18.0 73.6 24 25 A I E -cd 51 91B 0 26,-2.2 28,-2.6 -2,-0.3 2,-0.5 -0.992 13.7-158.1-128.0 120.6 54.5 19.0 71.6 25 26 A H E -cd 52 92B 0 66,-3.0 68,-2.8 -2,-0.4 2,-0.4 -0.897 9.1-154.4-103.1 121.0 54.1 19.1 67.8 26 27 A F E -cd 53 93B 1 26,-3.6 28,-0.8 -2,-0.5 2,-0.5 -0.829 4.9-161.0-102.2 135.5 57.4 18.9 65.9 27 28 A H E -cd 54 94B 0 66,-2.9 68,-2.6 -2,-0.4 71,-0.2 -0.945 16.8-142.3-118.6 112.1 57.9 20.3 62.3 28 29 A H - 0 0 1 26,-0.5 6,-0.1 -2,-0.5 2,-0.1 -0.076 12.3-115.1 -72.3 167.4 60.8 18.9 60.3 29 30 A G > - 0 0 1 4,-0.2 3,-1.8 68,-0.2 67,-0.1 -0.306 50.3 -40.6 -94.7 179.7 63.2 20.6 57.9 30 31 A W T 3 S- 0 0 21 1,-0.3 -1,-0.1 -2,-0.1 67,-0.1 -0.643 116.9 -1.2 -83.9 137.7 63.8 20.3 54.1 31 32 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.3 0, 0.0 29,-0.3 -0.492 114.3 83.5-113.2 52.5 63.9 17.7 52.5 32 33 A L < - 0 0 0 -3,-1.8 28,-0.4 27,-0.1 2,-0.3 0.393 58.2-131.7 -95.1-139.4 63.3 15.4 55.4 33 34 A S > - 0 0 0 26,-0.1 3,-2.1 22,-0.1 -4,-0.2 -0.942 45.1 -70.2-166.3-178.3 60.4 13.9 57.4 34 35 A A G > S+ 0 0 0 1,-0.3 3,-1.7 -2,-0.3 21,-0.1 0.717 118.5 75.2 -60.7 -20.9 59.1 13.2 60.9 35 36 A D G > S+ 0 0 2 1,-0.3 3,-1.3 2,-0.1 -1,-0.3 0.698 78.3 74.3 -65.6 -16.6 61.8 10.6 61.2 36 37 A D G < S+ 0 0 11 -3,-2.1 -1,-0.3 1,-0.2 3,-0.2 0.603 88.7 61.0 -72.8 -8.9 64.3 13.4 61.6 37 38 A W G X> + 0 0 1 -3,-1.7 4,-2.8 1,-0.2 3,-0.7 0.299 63.1 121.3-100.5 8.6 63.0 13.9 65.2 38 39 A D H <> S+ 0 0 17 -3,-1.3 4,-2.1 1,-0.2 5,-0.3 0.853 76.6 46.7 -36.2 -60.1 63.8 10.5 66.7 39 40 A A H 3> S+ 0 0 16 1,-0.2 4,-1.5 -3,-0.2 -1,-0.2 0.871 116.5 44.6 -55.0 -42.6 66.0 11.8 69.5 40 41 A Q H <> S+ 0 0 0 -3,-0.7 4,-2.5 2,-0.2 5,-0.3 0.922 109.3 54.9 -70.8 -44.0 63.6 14.5 70.4 41 42 A L H X S+ 0 0 1 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.929 112.3 42.1 -56.7 -48.3 60.5 12.3 70.3 42 43 A L H X S+ 0 0 14 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.861 112.4 55.0 -68.9 -34.5 61.9 9.7 72.7 43 44 A F H X S+ 0 0 50 -4,-1.5 4,-0.8 -5,-0.3 -2,-0.2 0.930 112.9 41.0 -64.7 -45.2 63.3 12.4 75.1 44 45 A F H <>S+ 0 0 1 -4,-2.5 5,-2.3 2,-0.2 -1,-0.2 0.808 110.3 57.2 -75.6 -27.0 60.0 14.2 75.5 45 46 A L H ><5S+ 0 0 23 -4,-1.9 3,-1.8 -5,-0.3 -1,-0.2 0.934 105.7 52.8 -64.3 -42.5 58.1 10.9 75.8 46 47 A A H 3<5S+ 0 0 81 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.776 105.5 55.0 -62.6 -26.9 60.4 10.1 78.7 47 48 A H T 3<5S- 0 0 89 -4,-0.8 -1,-0.3 -5,-0.1 -2,-0.2 0.142 126.5 -96.8 -95.5 21.5 59.5 13.4 80.2 48 49 A G T < 5S+ 0 0 44 -3,-1.8 2,-0.2 1,-0.2 -3,-0.2 0.710 79.0 132.4 77.1 23.8 55.8 12.7 80.2 49 50 A Y < - 0 0 34 -5,-2.3 2,-0.5 -28,-0.1 -1,-0.2 -0.650 55.8-128.1-104.5 161.8 54.7 14.5 77.0 50 51 A R E - c 0 23B 21 -28,-3.0 -26,-2.2 -2,-0.2 2,-0.4 -0.933 33.6-155.1-103.0 129.5 52.6 13.4 74.1 51 52 A V E -Bc 16 24B 1 -35,-2.8 -35,-2.9 -2,-0.5 2,-0.4 -0.921 14.0-172.8-117.6 138.1 54.6 14.1 70.9 52 53 A V E +Bc 15 25B 0 -28,-2.6 -26,-3.6 -2,-0.4 2,-0.3 -0.976 8.1 168.8-127.0 137.1 53.3 14.6 67.4 53 54 A A E -Bc 14 26B 0 -39,-2.0 -39,-2.8 -2,-0.4 2,-0.3 -0.944 10.1-169.4-149.6 125.2 55.3 14.9 64.2 54 55 A H E -Bc 13 27B 1 -28,-0.8 -26,-0.5 -2,-0.3 2,-0.5 -0.798 25.9-113.9-116.2 159.3 54.0 14.9 60.6 55 56 A D - 0 0 0 -43,-2.7 -43,-0.3 -2,-0.3 3,-0.1 -0.794 36.9-118.3 -90.3 126.9 55.6 14.6 57.2 56 57 A R > - 0 0 2 -2,-0.5 3,-2.4 1,-0.2 6,-0.3 -0.211 49.4 -75.4 -58.6 153.4 55.2 17.8 55.1 57 58 A R T 3 S+ 0 0 0 1,-0.3 -1,-0.2 11,-0.1 7,-0.1 -0.241 123.1 14.0 -53.9 135.9 53.3 17.4 51.8 58 59 A G T 3 S+ 0 0 0 5,-1.7 133,-3.0 1,-0.3 2,-0.3 0.586 110.4 107.5 74.1 7.8 55.4 15.6 49.2 59 60 A H S X S- 0 0 1 -3,-2.4 3,-2.5 131,-0.2 -1,-0.3 -0.887 83.9 -31.0-118.1 151.4 57.8 14.6 52.0 60 61 A G T 3 S- 0 0 7 126,-0.6 -27,-0.1 -28,-0.4 4,-0.0 -0.216 128.8 -12.4 50.1-113.6 58.5 11.2 53.6 61 62 A R T 3 S+ 0 0 57 -2,-0.1 -1,-0.3 -49,-0.1 2,-0.1 0.368 108.8 106.9-101.7 2.0 55.3 9.2 53.6 62 63 A S S < S- 0 0 6 -3,-2.5 -51,-0.2 -6,-0.3 -6,-0.1 -0.434 85.7 -72.0 -80.7 157.3 52.9 12.0 52.7 63 64 A S - 0 0 34 -53,-2.8 -5,-1.7 1,-0.2 2,-1.7 -0.115 36.3-129.9 -48.9 136.4 51.2 12.3 49.3 64 65 A Q + 0 0 28 -6,-0.1 227,-0.4 -7,-0.1 -1,-0.2 -0.403 42.0 173.9 -87.8 59.8 53.5 13.3 46.4 65 66 A V - 0 0 32 -2,-1.7 227,-0.1 1,-0.1 126,-0.1 -0.421 30.1-139.3 -65.1 140.6 51.1 15.9 45.3 66 67 A W S S+ 0 0 65 225,-0.4 2,-0.2 227,-0.1 3,-0.2 0.713 73.5 36.6 -81.6 -19.2 52.6 18.0 42.5 67 68 A D S S+ 0 0 75 1,-0.1 3,-0.1 226,-0.1 -2,-0.1 -0.628 79.2 62.1-126.1-176.1 51.4 21.5 43.6 68 69 A G + 0 0 12 -2,-0.2 2,-1.8 1,-0.2 -1,-0.1 0.750 55.1 154.8 73.5 24.4 50.7 23.7 46.6 69 70 A H + 0 0 14 -3,-0.2 2,-0.3 4,-0.1 132,-0.2 -0.528 35.5 101.2 -87.9 74.5 54.3 23.6 47.7 70 71 A D S > S- 0 0 60 -2,-1.8 4,-2.4 -3,-0.1 3,-0.3 -0.938 85.5 -97.4-147.5 165.4 54.4 26.9 49.6 71 72 A M H > S+ 0 0 2 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.833 117.3 57.0 -58.1 -37.9 54.2 28.1 53.2 72 73 A D H > S+ 0 0 61 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.921 111.8 42.5 -61.5 -43.7 50.4 28.8 53.2 73 74 A H H > S+ 0 0 59 -3,-0.3 4,-2.5 2,-0.2 5,-0.2 0.908 111.6 54.1 -68.8 -41.8 49.7 25.2 52.2 74 75 A Y H X S+ 0 0 2 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.928 111.8 47.1 -57.7 -41.8 52.2 23.8 54.6 75 76 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.878 110.0 50.4 -67.6 -40.4 50.4 25.8 57.3 76 77 A D H X S+ 0 0 23 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.852 107.5 55.1 -67.9 -31.1 47.0 24.7 56.3 77 78 A D H X S+ 0 0 3 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.893 105.3 52.6 -66.8 -37.0 48.2 21.1 56.3 78 79 A V H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 -2,-0.2 0.938 106.1 54.6 -61.5 -44.1 49.3 21.7 59.9 79 80 A A H X S+ 0 0 18 -4,-2.0 4,-2.5 1,-0.2 5,-0.2 0.879 105.4 52.3 -56.8 -39.7 45.8 22.9 60.7 80 81 A A H X S+ 0 0 21 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.901 110.5 47.7 -64.9 -39.7 44.4 19.6 59.3 81 82 A V H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.949 112.6 48.7 -65.4 -48.3 46.6 17.6 61.6 82 83 A V H X>S+ 0 0 2 -4,-2.8 5,-1.6 1,-0.2 4,-1.4 0.909 113.9 45.4 -58.5 -46.1 45.8 19.7 64.6 83 84 A A H <5S+ 0 0 68 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.910 110.6 54.3 -65.1 -42.7 42.0 19.5 64.0 84 85 A H H <5S+ 0 0 104 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.902 118.9 33.1 -57.9 -44.0 42.2 15.8 63.3 85 86 A L H <5S- 0 0 32 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.540 102.0-127.1 -91.8 -9.5 43.9 15.0 66.6 86 87 A G T <5 + 0 0 47 -4,-1.4 -3,-0.2 -5,-0.2 -4,-0.1 0.869 60.0 143.5 65.2 36.8 42.3 17.7 68.7 87 88 A I > < + 0 0 5 -5,-1.6 3,-1.0 -6,-0.2 -1,-0.1 -0.181 16.3 152.7-102.7 41.0 45.7 19.0 69.8 88 89 A Q T 3 + 0 0 108 1,-0.2 -65,-0.1 -6,-0.2 24,-0.1 -0.358 61.9 32.0 -66.1 149.8 44.9 22.7 69.9 89 90 A G T 3 S+ 0 0 34 1,-0.2 -1,-0.2 -2,-0.0 26,-0.1 0.639 87.7 142.2 78.6 14.1 47.0 24.7 72.3 90 91 A A < - 0 0 5 -3,-1.0 25,-1.1 24,-0.1 2,-0.4 -0.276 58.2-102.1 -81.9 170.5 50.1 22.6 72.0 91 92 A V E -d 24 0B 15 -68,-2.4 -66,-3.0 24,-0.2 2,-0.5 -0.765 36.8-149.3 -90.6 140.4 53.7 23.7 72.0 92 93 A H E -de 25 117B 0 24,-2.1 26,-2.2 -2,-0.4 2,-0.5 -0.963 13.7-173.4-119.2 127.9 55.2 23.8 68.5 93 94 A V E -de 26 118B 1 -68,-2.8 -66,-2.9 -2,-0.5 2,-0.4 -0.977 7.7-176.4-119.5 122.6 58.8 23.1 67.7 94 95 A G E -de 27 119B 0 24,-2.8 26,-3.0 -2,-0.5 2,-0.4 -0.968 12.2-153.6-125.1 138.0 60.1 23.6 64.1 95 96 A H E > - e 0 120B 2 -68,-2.6 3,-2.6 -2,-0.4 26,-0.2 -0.902 60.6 -44.3-109.5 135.2 63.5 23.0 62.7 96 97 A S T >> S+ 0 0 7 24,-2.8 3,-1.6 -2,-0.4 27,-1.3 -0.210 139.7 9.1 50.2-118.8 64.8 24.9 59.6 97 98 A T H 3> S+ 0 0 3 1,-0.3 4,-2.1 2,-0.2 3,-0.5 0.871 129.1 63.4 -56.5 -35.1 62.0 25.0 57.0 98 99 A G H <> S+ 0 0 0 -3,-2.6 4,-2.0 1,-0.3 -1,-0.3 0.777 94.8 60.2 -59.9 -27.4 59.8 23.6 59.8 99 100 A G H <> S+ 0 0 0 -3,-1.6 4,-2.0 2,-0.2 -1,-0.3 0.902 104.8 47.3 -66.9 -40.6 60.5 26.8 61.7 100 101 A G H X S+ 0 0 0 -4,-1.0 4,-2.6 -3,-0.5 5,-0.3 0.912 109.9 54.0 -65.5 -41.8 58.9 28.8 58.9 101 102 A E H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.887 107.6 50.3 -59.0 -41.5 56.0 26.4 58.9 102 103 A V H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.947 112.1 46.5 -62.6 -49.9 55.4 27.0 62.6 103 104 A V H X S+ 0 0 0 -4,-2.0 4,-0.9 1,-0.2 -2,-0.2 0.893 113.5 47.8 -61.3 -42.2 55.4 30.8 62.3 104 105 A R H X S+ 0 0 32 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.886 111.6 52.3 -67.9 -35.6 53.1 30.8 59.2 105 106 A Y H X S+ 0 0 3 -4,-2.1 4,-1.7 -5,-0.3 -2,-0.2 0.944 108.1 49.0 -62.9 -49.3 50.8 28.4 61.0 106 107 A M H < S+ 0 0 16 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.696 114.7 49.4 -63.9 -19.8 50.6 30.6 64.1 107 108 A A H < S+ 0 0 36 -4,-0.9 -2,-0.2 -3,-0.2 -1,-0.2 0.904 118.0 31.5 -88.5 -49.3 49.8 33.5 61.8 108 109 A R H < S+ 0 0 103 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.568 121.6 50.9 -89.5 -3.1 47.1 32.2 59.5 109 110 A H >< + 0 0 26 -4,-1.7 3,-1.5 -5,-0.3 -1,-0.2 -0.435 59.1 150.4-128.0 59.9 45.5 30.0 62.1 110 111 A P T 3 + 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.698 60.3 80.4 -63.1 -21.3 45.0 32.2 65.2 111 112 A E T 3 S+ 0 0 119 -3,-0.1 2,-0.9 1,-0.1 -5,-0.1 0.783 83.3 70.4 -57.7 -26.5 42.0 30.2 66.3 112 113 A D S < S- 0 0 6 -3,-1.5 2,-2.0 -24,-0.1 -1,-0.1 -0.837 81.8-150.7 -94.8 106.5 44.5 27.7 67.7 113 114 A K - 0 0 149 -2,-0.9 -2,-0.1 103,-0.0 -1,-0.0 -0.532 14.9-154.8 -80.7 78.8 46.0 29.4 70.7 114 115 A V - 0 0 3 -2,-2.0 -23,-0.2 1,-0.1 -24,-0.1 -0.265 7.5-142.8 -53.5 134.1 49.5 27.8 70.6 115 116 A A - 0 0 47 -25,-1.1 2,-0.3 1,-0.2 -24,-0.2 0.984 69.4 -25.2 -64.6 -61.0 51.0 27.8 74.1 116 117 A K - 0 0 39 -26,-0.3 -24,-2.1 100,-0.2 2,-0.3 -0.929 59.4-146.1-147.3 169.3 54.6 28.4 73.0 117 118 A A E -ef 92 218B 0 100,-1.8 102,-2.2 -2,-0.3 2,-0.4 -0.978 1.7-157.2-142.5 153.5 56.9 27.9 70.1 118 119 A V E -ef 93 219B 0 -26,-2.2 -24,-2.8 -2,-0.3 2,-0.6 -0.998 4.6-160.9-133.1 128.6 60.6 27.1 69.4 119 120 A L E -ef 94 220B 1 100,-2.7 102,-2.5 -2,-0.4 2,-0.6 -0.934 10.5-165.5-112.0 109.8 62.4 27.9 66.1 120 121 A I E S-ef 95 221B 0 -26,-3.0 -24,-2.8 -2,-0.6 -21,-0.2 -0.861 73.4 -27.7-101.7 115.3 65.5 25.8 65.7 121 122 A A S S- 0 0 0 100,-3.5 -1,-0.2 -2,-0.6 101,-0.1 0.907 98.3-177.3 47.9 43.6 68.0 27.0 63.0 122 123 A A - 0 0 3 99,-0.4 -25,-0.2 -3,-0.3 113,-0.2 -0.405 36.7-127.9 -79.4 149.5 64.8 28.4 61.4 123 124 A V + 0 0 1 -27,-1.3 3,-0.1 -2,-0.1 -26,-0.1 0.728 57.9 143.8 -67.1 -27.2 64.6 30.1 58.0 124 125 A P + 0 0 0 0, 0.0 114,-0.3 0, 0.0 2,-0.2 -0.201 48.5 27.4 -58.6 156.3 62.7 33.3 59.2 125 126 A P S S- 0 0 8 0, 0.0 82,-3.3 0, 0.0 83,-0.3 -0.839 123.7 -49.9 -76.1 -43.3 62.6 36.2 58.6 126 127 A L - 0 0 8 107,-0.6 80,-0.1 80,-0.2 78,-0.1 -0.881 39.3-163.0-160.5 124.5 63.8 35.8 55.0 127 128 A M + 0 0 8 75,-0.4 10,-2.5 78,-0.3 77,-0.2 0.920 65.6 77.8 -77.1 -47.1 66.8 33.9 53.5 128 129 A V B S-h 137 0C 10 75,-2.4 2,-0.3 8,-0.3 8,-0.2 -0.305 86.0-105.4 -71.2 148.4 67.2 35.4 50.0 129 130 A Q + 0 0 100 8,-2.5 10,-0.3 7,-0.1 -1,-0.1 -0.568 52.1 153.9 -74.4 127.7 68.9 38.7 49.3 130 131 A T - 0 0 50 3,-1.6 6,-0.2 -2,-0.3 3,-0.2 -0.898 59.5 -95.2-144.2 169.8 66.4 41.5 48.4 131 132 A P S S+ 0 0 136 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.910 129.3 44.5 -58.7 -38.5 66.4 45.3 48.6 132 133 A G S S+ 0 0 74 1,-0.3 3,-0.1 2,-0.1 -3,-0.1 0.755 123.9 37.0 -75.1 -23.9 64.5 45.0 51.9 133 134 A N > + 0 0 24 -3,-0.2 3,-1.6 1,-0.1 -3,-1.6 -0.608 66.6 162.7-128.8 71.1 66.8 42.2 53.1 134 135 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.627 71.6 65.0 -64.1 -15.4 70.3 43.2 51.8 135 136 A G T 3 S+ 0 0 52 -7,-0.1 -6,-0.1 -3,-0.1 98,-0.1 0.414 83.6 102.9 -90.4 3.3 72.0 40.8 54.2 136 137 A G S < S- 0 0 9 -3,-1.6 -8,-0.3 -6,-0.2 -7,-0.1 -0.048 81.3 -88.2 -76.8-177.5 70.4 37.7 52.6 137 138 A L B -h 128 0C 52 -10,-2.5 -8,-2.5 66,-0.1 -1,-0.1 -0.757 49.6 -98.4 -93.5 137.3 72.0 35.1 50.3 138 139 A P >> - 0 0 54 0, 0.0 3,-2.0 0, 0.0 4,-0.6 -0.224 29.7-121.0 -54.4 141.3 71.9 35.8 46.6 139 140 A K H >> S+ 0 0 101 -10,-0.3 4,-2.2 1,-0.3 3,-0.6 0.789 107.6 75.4 -54.6 -28.7 69.1 33.9 44.8 140 141 A S H 3> S+ 0 0 76 1,-0.3 4,-2.0 2,-0.2 -1,-0.3 0.798 87.7 60.4 -54.3 -31.8 71.7 32.2 42.7 141 142 A V H <> S+ 0 0 47 -3,-2.0 4,-1.4 1,-0.2 -1,-0.3 0.927 109.2 41.2 -62.7 -44.9 72.6 30.0 45.7 142 143 A F H + 0 0 6 -4,-0.5 4,-2.2 1,-0.2 5,-0.1 0.876 69.3 55.8 -57.7 -45.4 69.2 14.5 43.5 154 155 A A H 4 S+ 0 0 13 1,-0.2 -1,-0.2 2,-0.2 34,-0.1 0.893 118.5 33.5 -57.2 -43.0 70.5 11.1 44.6 155 156 A Q H >> S+ 0 0 36 -3,-0.3 4,-2.6 1,-0.2 3,-1.9 0.856 113.6 58.8 -82.0 -36.7 74.1 12.3 45.0 156 157 A F H 3X S+ 0 0 17 -4,-2.7 4,-2.2 1,-0.3 -2,-0.2 0.861 101.4 57.9 -59.0 -34.2 73.2 15.8 46.1 157 158 A Y H 3< S+ 0 0 0 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.475 109.3 44.3 -77.6 -0.9 71.3 14.2 49.0 158 159 A R H <> S+ 0 0 39 -3,-1.9 4,-2.0 -5,-0.1 -2,-0.2 0.730 111.6 53.6-101.8 -44.8 74.6 12.5 50.1 159 160 A D H X S+ 0 0 76 -4,-2.6 4,-1.2 1,-0.2 -2,-0.2 0.868 104.4 53.6 -59.7 -42.2 76.7 15.7 49.6 160 161 A V H <>S+ 0 0 18 -4,-2.2 5,-2.4 1,-0.2 3,-0.4 0.960 116.3 35.5 -62.9 -52.0 74.6 18.0 51.7 161 162 A P H 45S+ 0 0 0 0, 0.0 5,-0.5 0, 0.0 7,-0.3 0.786 116.9 53.9 -74.1 -23.9 74.6 15.8 54.9 162 163 A A H <5S+ 0 0 40 -4,-2.0 -2,-0.2 18,-0.1 -3,-0.2 0.693 125.2 21.0 -80.8 -16.9 78.2 14.6 54.3 163 164 A G T <>S+ 0 0 12 -4,-1.2 6,-1.4 -3,-0.4 5,-0.5 0.627 130.5 1.6-112.5 -95.5 79.3 18.2 54.1 164 165 A P T 5S+ 0 0 37 0, 0.0 63,-0.5 0, 0.0 91,-0.5 0.791 109.2 72.4 -72.7 -32.8 77.6 21.3 55.4 165 166 A F T 5S+ 0 0 6 -3,-0.4 3,-1.8 -4,-0.3 6,-0.1 0.700 73.1 140.0 72.7 17.8 79.4 20.2 60.0 168 169 A Y T 3 < + 0 0 25 -5,-0.5 7,-0.2 -7,-0.3 5,-0.1 0.631 64.2 66.3 -68.1 -11.4 81.1 17.0 59.1 169 170 A N T 3 S+ 0 0 73 -6,-1.4 -1,-0.3 5,-0.1 -6,-0.1 0.491 79.1 103.7 -88.0 -3.1 83.1 19.0 56.6 170 171 A R S X S- 0 0 95 -3,-1.8 3,-1.8 -7,-0.2 2,-0.0 -0.497 88.2 -88.2 -78.4 147.6 84.9 20.9 59.4 171 172 A P T 3 S+ 0 0 129 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.289 109.5 9.8 -58.8 132.6 88.5 20.0 60.2 172 173 A G T 3 S+ 0 0 82 1,-0.2 2,-0.6 -4,-0.1 -3,-0.1 0.404 93.1 128.1 82.3 -2.8 88.8 17.2 62.8 173 174 A V < - 0 0 64 -3,-1.8 2,-0.4 -6,-0.1 -1,-0.2 -0.782 51.6-142.4 -93.2 122.7 85.1 16.3 62.8 174 175 A E - 0 0 153 -2,-0.6 2,-0.1 -3,-0.1 -5,-0.1 -0.682 17.3-136.4 -84.8 129.2 84.3 12.6 62.3 175 176 A A - 0 0 59 -2,-0.4 2,-0.5 -7,-0.2 3,-0.1 -0.386 4.5-133.9 -82.7 161.1 81.2 11.9 60.2 176 177 A S > - 0 0 17 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.972 6.9-162.2-115.9 116.3 78.5 9.3 60.9 177 178 A E H > S+ 0 0 65 -2,-0.5 4,-2.9 1,-0.2 5,-0.2 0.843 93.3 56.1 -66.2 -31.9 77.6 7.2 57.9 178 179 A G H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.921 109.9 43.5 -65.8 -44.1 74.4 6.2 59.6 179 180 A I H > S+ 0 0 23 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.884 115.6 48.9 -68.7 -38.3 73.3 9.9 60.1 180 181 A I H X S+ 0 0 7 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.940 113.2 47.2 -65.8 -45.7 74.3 10.8 56.6 181 182 A G H X S+ 0 0 7 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.853 109.3 53.5 -65.1 -35.1 72.4 7.8 55.2 182 183 A N H X S+ 0 0 15 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.847 109.6 48.1 -69.3 -33.1 69.3 8.5 57.2 183 184 A W H X S+ 0 0 1 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.952 114.4 46.9 -67.8 -50.6 69.2 12.1 55.9 184 185 A W H X S+ 0 0 19 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.903 110.8 52.9 -55.9 -46.5 69.6 10.8 52.4 185 186 A R H X S+ 0 0 13 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.905 107.8 48.8 -58.4 -48.4 67.0 8.1 52.9 186 187 A Q H X S+ 0 0 0 -4,-1.9 -126,-0.6 1,-0.2 4,-0.5 0.863 113.1 49.7 -62.9 -35.4 64.3 10.6 54.1 187 188 A G H >< S+ 0 0 0 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.932 107.3 52.2 -70.4 -43.7 65.0 12.8 51.1 188 189 A M H 3< S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.796 104.3 55.2 -66.9 -27.0 64.8 10.0 48.5 189 190 A I H 3< S+ 0 0 39 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.674 99.0 80.7 -79.0 -13.5 61.4 8.8 49.6 190 191 A G S << S- 0 0 0 -3,-1.0 2,-0.4 -4,-0.5 -131,-0.2 -0.353 97.0 -83.3 -85.1 170.4 60.0 12.3 49.2 191 192 A S > - 0 0 0 -133,-3.0 4,-2.4 1,-0.1 5,-0.2 -0.591 22.5-147.2 -79.1 129.8 59.0 13.9 45.9 192 193 A A H > S+ 0 0 0 -2,-0.4 4,-2.1 1,-0.2 -1,-0.1 0.851 103.3 49.4 -61.2 -35.1 61.6 15.5 43.8 193 194 A K H > S+ 0 0 25 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.913 109.8 50.1 -70.5 -44.8 59.1 18.1 42.6 194 195 A A H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.900 114.7 44.9 -60.2 -40.2 58.0 18.8 46.2 195 196 A H H X S+ 0 0 0 -4,-2.4 4,-1.0 2,-0.2 -1,-0.2 0.894 110.8 53.9 -71.0 -39.1 61.6 19.3 47.2 196 197 A Y H >X S+ 0 0 76 -4,-2.1 3,-0.7 -5,-0.2 4,-0.6 0.941 116.7 36.5 -59.8 -51.5 62.4 21.4 44.1 197 198 A D H >X S+ 0 0 38 -4,-2.6 4,-1.8 1,-0.2 3,-1.0 0.845 107.3 69.3 -70.3 -34.4 59.6 23.8 44.8 198 199 A G H 3X S+ 0 0 1 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.742 88.9 63.8 -55.6 -26.5 60.2 23.6 48.5 199 200 A I H + 0 0 0 -82,-3.3 4,-2.6 -2,-0.6 5,-0.2 0.280 49.7 108.5-101.1 8.5 58.0 35.8 57.6 208 209 A T H > S+ 0 0 34 -83,-0.3 4,-2.3 1,-0.2 5,-0.2 0.910 79.1 48.6 -52.5 -49.7 58.4 39.3 59.0 209 210 A E H > S+ 0 0 166 -3,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.912 112.5 48.7 -58.9 -44.2 54.7 40.0 59.2 210 211 A D H >> S+ 0 0 15 -4,-0.2 3,-0.7 1,-0.2 4,-0.7 0.925 110.5 51.2 -61.9 -46.0 54.0 36.7 60.9 211 212 A L H >< S+ 0 0 0 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.904 105.2 54.3 -59.2 -46.0 56.8 37.2 63.4 212 213 A K H 3< S+ 0 0 127 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.725 109.4 50.5 -63.2 -21.1 55.6 40.7 64.5 213 214 A G H << S+ 0 0 56 -4,-0.9 2,-0.7 -3,-0.7 -1,-0.2 0.559 82.1 100.6 -95.4 -9.1 52.2 39.3 65.3 214 215 A I << + 0 0 4 -3,-1.1 30,-0.6 -4,-0.7 4,-0.1 -0.693 40.4 174.6 -82.1 113.6 53.1 36.3 67.4 215 216 A Q + 0 0 117 -2,-0.7 -1,-0.2 28,-0.1 3,-0.1 0.604 46.4 101.2 -93.9 -13.7 52.6 37.3 71.1 216 217 A Q S S- 0 0 49 1,-0.1 28,-0.4 -102,-0.0 2,-0.2 -0.234 89.7 -86.7 -68.8 159.7 53.3 33.8 72.6 217 218 A P - 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0 0 14 1,-0.1 4,-2.4 -2,-0.1 5,-0.2 -0.964 6.0-162.0-116.5 114.9 78.2 7.8 42.5 453 178 B E H > S+ 0 0 63 -2,-0.5 4,-3.1 1,-0.2 5,-0.2 0.850 94.1 56.3 -63.2 -33.6 77.3 6.3 45.9 454 179 B G H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.926 109.5 43.8 -63.7 -44.4 74.0 8.2 45.8 455 180 B I H > S+ 0 0 20 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.908 116.0 47.2 -68.0 -42.0 73.0 6.7 42.5 456 181 B I H X S+ 0 0 8 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.955 113.7 49.1 -62.2 -49.5 74.1 3.2 43.5 457 182 B G H X S+ 0 0 8 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.864 109.3 51.0 -58.7 -39.9 72.3 3.5 46.8 458 183 B N H X S+ 0 0 14 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.861 110.1 49.7 -68.1 -35.0 69.1 4.8 45.1 459 184 B W H X S+ 0 0 2 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.969 113.9 45.6 -64.0 -54.0 69.1 1.8 42.7 460 185 B W H X S+ 0 0 22 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.891 111.3 53.8 -54.4 -46.2 69.6 -0.6 45.6 461 186 B R H X S+ 0 0 12 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.918 108.0 47.6 -57.8 -50.3 66.9 1.1 47.7 462 187 B Q H X S+ 0 0 0 -4,-2.1 -126,-0.6 1,-0.2 4,-0.6 0.879 113.5 50.5 -61.5 -37.2 64.2 0.9 45.0 463 188 B G H >< S+ 0 0 0 -4,-2.0 3,-1.0 1,-0.2 -2,-0.2 0.939 107.8 51.3 -67.3 -45.2 65.1 -2.8 44.6 464 189 B M H 3< S+ 0 0 0 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.780 104.2 55.8 -66.9 -26.8 65.0 -3.7 48.3 465 190 B I H 3< S+ 0 0 38 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.673 98.6 81.3 -78.8 -13.6 61.5 -2.2 48.9 466 191 B G S << S- 0 0 0 -3,-1.0 2,-0.4 -4,-0.6 -131,-0.2 -0.328 96.6 -84.1 -84.1 171.8 60.2 -4.4 46.1 467 192 B S > - 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