==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 24-OCT-07 2VEL . COMPND 2 MOLECULE: GLYCOSOMAL TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI BRUCEI; . AUTHOR M.ALAHUHTA,M.SALIN,M.G.CASTELEIJN,C.KEMMER,I.EL-SAYED, . 476 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19215.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 368 77.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 79 16.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 51 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 166 34.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.1 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 0 4 5 0 0 3 4 0 0 3 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 3 5 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 2 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 0 178 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -17.5 10.4 8.4 20.3 2 3 A K - 0 0 71 1,-0.1 194,-0.1 217,-0.0 196,-0.1 -0.653 360.0-117.8 -70.9 143.0 12.1 7.1 17.2 3 4 A P - 0 0 23 0, 0.0 -1,-0.1 0, 0.0 194,-0.1 -0.147 53.0 -57.0 -67.4 175.6 10.8 3.6 16.2 4 5 A Q - 0 0 30 192,-0.1 31,-0.1 1,-0.1 216,-0.1 -0.420 63.7-124.5 -57.1 118.0 13.1 0.6 16.1 5 6 A P - 0 0 10 0, 0.0 31,-2.2 0, 0.0 2,-0.4 -0.146 19.8-148.2 -61.4 157.9 16.0 1.3 13.7 6 7 A I E -ab 36 221A 0 214,-1.7 216,-1.9 29,-0.2 2,-0.6 -0.993 9.6-164.2-128.0 136.5 16.6 -1.1 10.9 7 8 A A E -ab 37 222A 0 29,-2.3 31,-2.4 -2,-0.4 2,-0.5 -0.954 19.5-171.4-116.6 106.0 20.0 -1.8 9.4 8 9 A A E -ab 38 223A 0 214,-3.5 216,-3.1 -2,-0.6 2,-0.5 -0.887 12.9-156.4-107.3 128.3 19.4 -3.4 6.0 9 10 A A E -ab 39 224A 0 29,-4.4 31,-4.2 -2,-0.5 2,-0.6 -0.902 9.0-157.7-100.5 123.9 22.1 -5.0 3.9 10 11 A N E -ab 40 225A 10 214,-3.3 216,-1.5 -2,-0.5 2,-0.3 -0.895 10.4-142.1-109.3 111.8 21.3 -5.3 0.2 11 12 A W + 0 0 28 29,-3.1 2,-0.3 -2,-0.6 216,-0.1 -0.534 22.6 178.3 -78.4 135.8 23.2 -7.9 -1.8 12 13 A K - 0 0 85 -2,-0.3 3,-0.4 214,-0.2 -2,-0.0 -0.987 32.1 -95.1-137.7 146.5 24.4 -7.1 -5.3 13 15 A S S S+ 0 0 103 -2,-0.3 -1,-0.0 1,-0.2 0, 0.0 -0.080 102.0 30.7 -58.4 155.4 26.4 -9.1 -7.9 14 16 A G S S+ 0 0 81 1,-0.3 -1,-0.2 3,-0.0 0, 0.0 0.856 74.0 162.1 57.7 35.3 30.1 -8.7 -8.4 15 17 A S - 0 0 29 -3,-0.4 -1,-0.3 2,-0.1 4,-0.1 -0.773 40.9-138.7 -74.7 131.2 30.6 -7.9 -4.7 16 18 A P S S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.635 77.4 89.0 -66.3 -13.6 34.4 -8.5 -4.1 17 19 A D S S- 0 0 52 209,-0.2 2,-0.5 1,-0.1 -2,-0.1 -0.360 84.9-113.6 -87.4 159.5 33.4 -10.1 -0.8 18 20 A S > - 0 0 52 1,-0.2 4,-1.7 -2,-0.1 5,-0.1 -0.854 20.1-151.2 -85.1 127.1 32.6 -13.7 0.1 19 21 A L H > S+ 0 0 15 -2,-0.5 4,-3.1 2,-0.2 5,-0.2 0.938 97.2 53.9 -62.9 -48.1 28.9 -13.7 1.2 20 22 A S H > S+ 0 0 39 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.907 109.3 46.8 -50.7 -51.0 29.6 -16.6 3.5 21 23 A E H > S+ 0 0 133 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.798 111.5 51.7 -62.5 -35.3 32.4 -14.7 5.2 22 24 A L H X S+ 0 0 7 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.910 110.5 48.5 -67.7 -43.7 30.2 -11.7 5.5 23 25 A I H X S+ 0 0 2 -4,-3.1 4,-2.7 2,-0.2 -2,-0.2 0.924 110.3 52.0 -58.5 -44.2 27.5 -13.9 7.1 24 26 A D H X S+ 0 0 76 -4,-2.8 4,-1.2 1,-0.2 -2,-0.2 0.918 110.4 48.6 -59.2 -43.0 30.2 -15.3 9.4 25 27 A L H X S+ 0 0 59 -4,-2.2 4,-0.8 2,-0.2 3,-0.3 0.917 111.5 48.5 -60.6 -46.6 31.2 -11.8 10.4 26 28 A F H >< S+ 0 0 1 -4,-2.7 3,-0.9 1,-0.2 -2,-0.2 0.917 107.9 55.5 -63.7 -40.5 27.5 -10.8 11.0 27 29 A N H 3< S+ 0 0 26 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.792 109.7 46.7 -58.2 -32.9 27.0 -14.0 13.2 28 30 A S H 3< S+ 0 0 78 -4,-1.2 2,-0.5 -3,-0.3 -1,-0.3 0.582 89.4 106.6 -84.4 -14.8 29.9 -13.0 15.4 29 31 A T << - 0 0 14 -3,-0.9 2,-0.4 -4,-0.8 -3,-0.0 -0.548 61.8-146.1 -78.5 118.8 28.8 -9.4 15.8 30 32 A S - 0 0 46 -2,-0.5 2,-0.6 266,-0.0 264,-0.1 -0.706 12.7-167.6 -79.0 129.9 27.3 -8.5 19.2 31 33 A I - 0 0 14 -2,-0.4 4,-0.1 264,-0.3 -2,-0.0 -0.900 8.3-180.0-123.4 100.8 24.6 -5.9 18.8 32 34 A N + 0 0 103 -2,-0.6 -1,-0.1 2,-0.1 2,-0.1 0.854 59.0 65.8 -73.0 -39.3 23.6 -4.4 22.2 33 35 A H S S- 0 0 26 1,-0.1 2,-0.6 285,-0.0 204,-0.0 -0.426 97.0 -88.7 -83.3 161.5 20.9 -1.9 21.2 34 36 A D + 0 0 30 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.587 66.1 138.0 -68.7 112.5 17.5 -2.6 19.7 35 37 A V - 0 0 2 -2,-0.6 2,-0.7 -31,-0.1 -29,-0.2 -0.940 49.1-132.7-157.1 133.6 17.8 -2.8 15.9 36 38 A Q E -a 6 0A 36 -31,-2.2 -29,-2.3 -2,-0.3 2,-0.3 -0.833 27.5-159.3 -84.2 114.3 16.3 -5.1 13.2 37 39 A C E -ac 7 58A 0 20,-3.4 22,-2.0 -2,-0.7 2,-0.4 -0.780 7.1-165.7 -96.3 144.6 19.1 -6.2 10.9 38 40 A V E -ac 8 59A 0 -31,-2.4 -29,-4.4 -2,-0.3 2,-0.7 -0.998 17.1-161.5-137.8 127.8 18.2 -7.4 7.5 39 41 A V E -ac 9 60A 0 20,-2.6 22,-2.4 -2,-0.4 2,-0.6 -0.929 17.4-165.4-106.9 101.6 20.3 -9.3 4.9 40 42 A A E +ac 10 61A 0 -31,-4.2 -29,-3.1 -2,-0.7 2,-0.3 -0.786 16.0 177.5 -89.1 122.9 18.5 -8.8 1.6 41 43 A S - 0 0 0 20,-2.5 22,-0.2 -2,-0.6 42,-0.1 -0.931 31.9-101.2-130.7 157.2 19.8 -11.2 -1.0 42 44 A T >> - 0 0 46 -2,-0.3 3,-2.3 20,-0.1 4,-0.8 -0.300 48.2 -98.3 -62.3 149.2 19.2 -12.3 -4.6 43 45 A F H >> S+ 0 0 164 1,-0.3 3,-1.4 20,-0.2 4,-0.5 0.812 119.3 55.2 -37.1 -56.9 17.2 -15.5 -5.2 44 46 A V H 34 S+ 0 0 102 1,-0.3 -1,-0.3 2,-0.1 4,-0.3 0.596 112.4 43.7 -63.0 -13.5 20.2 -17.9 -5.8 45 47 A H H <> S+ 0 0 35 -3,-2.3 4,-2.9 2,-0.1 -1,-0.3 0.513 87.0 91.5-108.6 -6.2 21.7 -16.9 -2.4 46 48 A L H S+ 0 0 92 -4,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.896 114.5 48.3 -64.3 -44.0 22.7 -20.3 1.5 49 51 A T H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.883 114.3 44.8 -67.5 -38.0 22.0 -17.1 3.5 50 52 A K H < S+ 0 0 81 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.907 113.2 52.3 -68.9 -44.7 19.1 -18.7 5.4 51 53 A E H < S+ 0 0 149 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.884 123.7 27.8 -49.8 -43.8 21.2 -21.8 6.0 52 54 A R H < S+ 0 0 83 -4,-1.9 2,-0.7 -5,-0.1 -2,-0.2 0.657 96.2 83.3-111.4 -26.7 24.0 -19.8 7.4 53 55 A L < + 0 0 9 -4,-2.7 220,-0.2 -5,-0.2 7,-0.1 -0.783 40.9 157.8 -85.6 118.3 22.9 -16.5 9.0 54 56 A S + 0 0 4 -2,-0.7 220,-0.6 -31,-0.2 -1,-0.2 0.360 24.3 126.2-120.8 1.3 21.8 -17.3 12.5 55 57 A H > - 0 0 1 1,-0.2 3,-1.4 -32,-0.1 218,-0.1 -0.521 53.8-147.6 -61.9 122.5 22.1 -13.9 14.2 56 58 A P T 3 S+ 0 0 5 0, 0.0 -1,-0.2 0, 0.0 219,-0.1 0.668 96.0 59.4 -73.0 -20.6 18.6 -13.6 15.7 57 59 A K T 3 S+ 0 0 19 238,-0.2 -20,-3.4 -21,-0.1 2,-0.4 0.332 99.7 81.8 -81.5 3.4 18.6 -9.8 15.3 58 60 A F E < -c 37 0A 2 -3,-1.4 2,-0.4 -22,-0.2 -20,-0.2 -0.895 59.4-174.1-109.3 140.2 19.0 -10.6 11.6 59 61 A V E -c 38 0A 35 -22,-2.0 -20,-2.6 -2,-0.4 2,-0.4 -0.964 24.9-121.8-123.6 150.0 16.3 -11.6 9.2 60 62 A I E -c 39 0A 15 -2,-0.4 21,-1.0 18,-0.2 20,-0.6 -0.712 26.2-160.0 -82.7 136.9 16.7 -12.7 5.6 61 63 A A E -cd 40 81A 0 -22,-2.4 -20,-2.5 -2,-0.4 21,-0.3 -0.973 8.9-142.4-114.7 136.9 14.9 -10.6 3.0 62 64 A A E - d 0 82A 2 19,-2.8 21,-2.1 -2,-0.4 2,-0.4 -0.261 23.1-132.6 -71.5 176.4 14.1 -11.7 -0.5 63 65 A Q E - d 0 83A 33 19,-0.2 -20,-0.2 -22,-0.2 21,-0.2 -0.991 64.6 -16.0-138.2 130.0 14.4 -9.1 -3.3 64 66 A N S S+ 0 0 20 19,-2.8 20,-0.1 -2,-0.4 18,-0.0 0.377 71.5 160.6 68.2 3.3 11.9 -8.2 -6.0 65 67 A A + 0 0 17 18,-0.2 -1,-0.2 1,-0.1 42,-0.1 -0.307 5.2 166.8 -53.8 137.7 9.6 -11.2 -6.0 66 68 A G + 0 0 43 40,-0.1 2,-0.4 41,-0.0 -1,-0.1 0.245 39.7 100.1-140.5 5.2 6.4 -10.2 -7.7 67 69 A N > - 0 0 91 1,-0.1 4,-3.0 39,-0.0 5,-0.3 -0.826 67.2-137.4-104.8 135.6 4.7 -13.5 -8.2 68 70 A A H > S+ 0 0 72 -2,-0.4 4,-2.8 1,-0.2 5,-0.2 0.959 107.7 44.3 -49.5 -57.5 1.9 -14.9 -6.0 69 71 A D H > S+ 0 0 126 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.745 114.8 49.8 -63.7 -24.4 3.4 -18.4 -5.9 70 72 A A H > S+ 0 0 38 -3,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.888 111.4 46.3 -85.4 -40.1 6.9 -17.1 -5.4 71 80 A L H X S+ 0 0 0 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.916 115.0 49.2 -55.6 -48.9 5.9 -14.8 -2.5 72 81 A A H X S+ 0 0 49 -4,-2.8 4,-2.2 -5,-0.3 -2,-0.2 0.910 112.6 47.6 -61.3 -42.3 4.0 -17.8 -1.0 73 82 A S H X S+ 0 0 67 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.852 109.5 51.6 -67.7 -38.3 7.0 -20.1 -1.5 74 83 A L H <>S+ 0 0 15 -4,-2.0 5,-2.7 2,-0.2 4,-0.3 0.927 110.4 49.7 -63.5 -45.5 9.4 -17.6 0.1 75 84 A K H ><5S+ 0 0 31 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.914 110.1 51.4 -57.9 -46.8 7.1 -17.3 3.1 76 85 A D H 3<5S+ 0 0 112 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.867 105.9 55.2 -53.3 -43.2 7.0 -21.2 3.2 77 86 A F T 3<5S- 0 0 100 -4,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.528 126.0-103.1 -72.8 -6.4 10.8 -21.2 3.1 78 87 A G T < 5S+ 0 0 14 -3,-1.5 2,-0.7 -4,-0.3 -18,-0.2 0.535 78.3 135.6 92.6 7.9 10.8 -18.9 6.2 79 88 A V < + 0 0 1 -5,-2.7 -1,-0.3 -6,-0.2 -2,-0.1 -0.838 19.0 166.0 -88.6 118.1 11.7 -15.7 4.4 80 89 A N + 0 0 44 -2,-0.7 33,-2.7 -20,-0.6 2,-0.3 0.492 51.9 66.6-111.1 -9.4 9.4 -12.9 5.8 81 90 A W E -de 61 113A 17 -21,-1.0 -19,-2.8 31,-0.3 2,-0.3 -0.834 55.7-176.0-116.2 150.7 11.0 -9.7 4.5 82 91 A I E -de 62 114A 0 31,-2.1 33,-3.0 -2,-0.3 2,-0.4 -0.990 18.9-143.8-147.4 139.3 11.4 -8.4 1.0 83 92 A V E +de 63 115A 1 -21,-2.1 -19,-2.8 -2,-0.3 2,-0.3 -0.880 31.0 172.8 -97.8 135.7 13.1 -5.5 -0.5 84 93 A L E + e 0 116A 0 31,-2.8 33,-3.0 -2,-0.4 16,-0.1 -0.979 49.5 28.9-143.0 152.7 11.2 -4.0 -3.5 85 94 A G S S+ 0 0 1 -2,-0.3 5,-0.2 31,-0.2 31,-0.1 0.548 71.2 172.4 77.7 8.4 11.4 -0.9 -5.8 86 95 A H >> - 0 0 5 3,-0.1 3,-2.4 1,-0.1 4,-0.8 -0.164 48.0 -95.5 -53.1 147.5 15.1 -0.7 -5.4 87 96 A S H >> S+ 0 0 11 1,-0.3 4,-2.4 2,-0.2 3,-1.3 0.730 121.2 48.9 -31.6 -57.5 16.6 1.9 -7.8 88 97 A E H 3>>S+ 0 0 42 1,-0.3 5,-2.1 2,-0.2 4,-1.4 0.671 100.9 66.0 -72.4 -17.0 17.7 -0.3 -10.7 89 98 A R H <45S+ 0 0 44 -3,-2.4 6,-2.8 3,-0.2 -1,-0.3 0.847 112.7 34.8 -63.4 -36.0 14.2 -1.9 -10.7 90 99 A R H <<5S+ 0 0 40 -3,-1.3 4,-0.5 -4,-0.8 -2,-0.2 0.943 125.8 35.6 -87.2 -52.5 13.0 1.5 -11.8 91 100 A W H <5S+ 0 0 155 -4,-2.4 -3,-0.2 2,-0.1 -2,-0.2 0.635 134.5 20.5 -81.5 -11.9 15.7 2.9 -13.9 92 101 A Y T <5S+ 0 0 161 -4,-1.4 -3,-0.2 -5,-0.3 -4,-0.1 0.746 125.6 39.5-118.2 -60.7 16.7 -0.4 -15.5 93 102 A Y S - 0 0 63 -2,-0.8 4,-2.1 -3,-0.1 5,-0.2 -0.079 31.7 -93.4 -67.7 177.3 7.1 1.7 -12.7 97 106 A N H > S+ 0 0 38 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.862 129.2 48.2 -62.6 -36.0 5.7 3.3 -9.5 98 107 A E H > S+ 0 0 96 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.870 107.6 51.5 -72.5 -45.7 2.6 1.1 -10.0 99 108 A I H > S+ 0 0 70 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.900 114.4 45.5 -56.7 -42.6 4.5 -2.2 -10.6 100 109 A V H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.916 112.2 52.2 -66.4 -44.5 6.5 -1.6 -7.4 101 110 A A H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.895 110.3 47.3 -56.1 -46.2 3.3 -0.6 -5.6 102 111 A D H X S+ 0 0 78 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.824 111.7 51.0 -67.0 -35.0 1.6 -3.9 -6.8 103 112 A K H X S+ 0 0 34 -4,-1.8 4,-2.3 -5,-0.2 -2,-0.2 0.928 111.3 47.7 -66.4 -43.8 4.7 -5.8 -5.7 104 113 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.923 113.6 47.7 -61.1 -46.4 4.5 -4.1 -2.3 105 114 A A H X S+ 0 0 25 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.925 112.7 49.1 -59.3 -46.5 0.8 -4.8 -2.0 106 115 A A H X S+ 0 0 34 -4,-2.4 4,-1.2 2,-0.2 -2,-0.2 0.883 112.4 47.9 -59.3 -43.9 1.3 -8.5 -3.0 107 116 A A H <>S+ 0 0 0 -4,-2.3 5,-2.5 2,-0.2 3,-0.5 0.940 111.2 49.3 -66.2 -47.7 4.1 -9.0 -0.5 108 117 A V H ><5S+ 0 0 10 -4,-2.5 3,-2.4 1,-0.2 -2,-0.2 0.962 110.6 51.3 -54.2 -55.5 2.1 -7.4 2.4 109 118 A A H 3<5S+ 0 0 89 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.761 107.1 55.3 -46.5 -34.6 -0.9 -9.6 1.6 110 119 A S T 3<5S- 0 0 38 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.386 126.7 -99.9 -85.0 2.8 1.5 -12.6 1.7 111 120 A G T < 5S+ 0 0 16 -3,-2.4 2,-0.2 1,-0.3 -3,-0.2 0.671 73.8 146.2 89.0 16.9 2.7 -11.7 5.2 112 121 A F < - 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0 0 8 -40,-3.2 2,-0.2 -2,-0.7 45,-0.2 -0.926 30.0-145.1-130.9 111.7 17.7 6.2 -1.7 159 168 A P >> - 0 0 0 0, 0.0 3,-1.3 0, 0.0 4,-0.9 -0.585 19.8-139.1 -67.5 134.5 18.9 9.0 -4.0 160 169 A V T 34 S+ 0 0 35 -40,-3.4 3,-0.5 1,-0.3 -39,-0.2 0.845 102.7 58.5 -66.4 -31.1 19.9 7.1 -7.2 161 170 A W T 34 S+ 0 0 21 -41,-0.5 6,-0.3 1,-0.2 -1,-0.3 0.617 106.9 50.3 -71.0 -12.3 23.0 9.3 -7.5 162 171 A A T <4 S+ 0 0 0 -3,-1.3 2,-0.8 40,-0.1 4,-0.5 0.607 82.2 104.3-100.5 -19.3 24.1 8.0 -4.0 163 172 A I S < S- 0 0 29 -4,-0.9 61,-0.0 -3,-0.5 5,-0.0 -0.551 107.0 -25.4 -72.1 108.3 23.6 4.3 -4.6 164 173 A G S S+ 0 0 67 -2,-0.8 -1,-0.2 1,-0.1 -2,-0.1 0.443 113.4 101.0 78.6 3.3 27.1 2.7 -5.1 165 174 A T S S- 0 0 84 -3,-0.4 -2,-0.1 2,-0.1 -1,-0.1 0.479 90.4-118.0-100.5 -11.3 28.7 5.9 -6.3 166 175 A G S S+ 0 0 66 -4,-0.5 2,-1.0 1,-0.1 -4,-0.1 0.393 82.3 117.5 81.7 -0.7 30.6 7.0 -3.1 167 176 A K - 0 0 114 -6,-0.3 -2,-0.1 -5,-0.1 -1,-0.1 -0.765 47.6-171.7-101.4 87.5 28.4 10.2 -3.1 168 177 A V - 0 0 42 -2,-1.0 2,-0.2 36,-0.3 36,-0.2 -0.421 27.7-108.2 -73.1 149.4 26.4 10.0 0.1 169 178 A A - 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0 0 64 -2,-0.2 4,-2.8 26,-0.1 5,-0.2 -0.887 50.0 -95.8-139.6 172.8 15.9 -30.0 30.2 446 216 B G T 4 S+ 0 0 30 -2,-0.3 4,-0.4 1,-0.2 -2,-0.0 0.726 122.3 55.3 -64.8 -22.5 18.2 -31.0 27.4 447 217 B K T 4 S+ 0 0 189 2,-0.1 4,-0.4 1,-0.1 -1,-0.2 0.925 121.7 23.9 -74.0 -48.8 16.9 -34.5 27.5 448 218 B N T > S+ 0 0 34 1,-0.1 4,-2.0 -5,-0.1 -2,-0.2 0.681 104.1 81.7 -93.8 -18.6 13.1 -33.7 27.0 449 219 B A H X S+ 0 0 0 -4,-2.8 4,-3.3 1,-0.2 5,-0.2 0.873 89.8 52.3 -52.6 -43.3 13.5 -30.2 25.2 450 220 B R H > S+ 0 0 101 -4,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.876 109.2 47.0 -72.8 -39.0 14.1 -31.7 21.8 451 221 B T H > S+ 0 0 77 -4,-0.4 4,-0.5 2,-0.2 -1,-0.2 0.894 115.8 48.5 -61.2 -41.7 11.0 -34.0 21.7 452 222 B L H >< S+ 0 0 2 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.922 109.3 51.2 -65.0 -45.0 9.0 -31.0 23.0 453 223 B Y H 3< S+ 0 0 16 -4,-3.3 -1,-0.2 1,-0.3 5,-0.2 0.816 97.1 69.6 -65.1 -28.9 10.5 -28.7 20.4 454 224 B Q H 3< S+ 0 0 117 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.791 79.3 107.1 -51.3 -29.5 9.5 -31.3 17.7 455 225 B Q S X< S- 0 0 47 -3,-1.4 3,-1.2 -4,-0.5 -44,-0.0 -0.181 80.0-120.5 -64.9 146.7 5.9 -30.4 18.4 456 226 B R T 3 S+ 0 0 176 1,-0.2 -1,-0.1 3,-0.0 -42,-0.0 0.859 107.3 34.4 -48.0 -49.1 4.0 -28.4 15.8 457 227 B D T 3 S+ 0 0 16 -216,-0.1 2,-0.6 -43,-0.1 -1,-0.2 0.199 90.8 104.9-108.3 16.7 3.1 -25.4 18.0 458 228 B V < + 0 0 0 -3,-1.2 -19,-0.2 -5,-0.2 3,-0.1 -0.872 36.8 174.5 -99.2 119.2 6.2 -25.2 20.1 459 229 B N - 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