==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 08-DEC-10 3PWA . COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR M.SAMANTA,M.BANERJEE,M.R.N.MURTHY,H.BALARAM,P.BALARAM . 492 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20618.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 343 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 14.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 40 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 154 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.6 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 8 2 0 0 2 0 2 2 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 0 6 3 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 . 2 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 3 A R 0 0 118 0, 0.0 2,-0.4 0, 0.0 201,-0.1 0.000 360.0 360.0 360.0 165.1 -12.3 3.4 7.5 2 4 A K - 0 0 59 199,-0.2 33,-0.1 1,-0.1 32,-0.0 -0.588 360.0-123.9 -74.7 124.0 -12.1 3.2 3.7 3 5 A Y - 0 0 80 31,-0.5 33,-2.2 -2,-0.4 2,-0.4 -0.254 21.6-151.4 -67.4 159.7 -10.4 6.2 2.2 4 6 A F E -ab 36 226A 0 221,-1.9 223,-1.2 31,-0.2 2,-0.5 -0.953 13.4-176.6-145.8 110.6 -12.2 8.3 -0.5 5 7 A V E -ab 37 227A 0 31,-2.8 33,-2.0 -2,-0.4 2,-0.4 -0.957 14.2-171.7-116.5 120.6 -10.5 10.3 -3.3 6 8 A A E -ab 38 228A 0 221,-2.6 223,-2.9 -2,-0.5 2,-0.6 -0.901 18.1-149.0-123.0 140.8 -12.9 12.3 -5.5 7 9 A A E -ab 39 229A 0 31,-3.1 33,-2.9 -2,-0.4 2,-0.9 -0.915 8.4-170.1-108.6 110.5 -12.5 14.3 -8.8 8 10 A N E -a 40 0A 3 221,-2.6 225,-0.2 -2,-0.6 226,-0.1 -0.854 4.2-178.5 -99.1 99.5 -14.7 17.3 -9.2 9 11 A W - 0 0 4 31,-1.6 -1,-0.1 -2,-0.9 308,-0.1 0.604 19.1-169.9 -72.8 -11.8 -14.2 18.4 -12.8 10 12 A K - 0 0 28 30,-0.4 2,-1.3 1,-0.2 -1,-0.2 -0.226 62.3 -19.0 52.8-141.9 -16.6 21.3 -12.4 11 13 A C B S+I 317 0B 0 306,-2.0 306,-2.6 304,-0.1 2,-0.3 -0.558 110.2 110.6 -94.9 71.4 -17.5 23.0 -15.7 12 14 A N + 0 0 36 -2,-1.3 30,-0.4 304,-0.2 2,-0.1 -0.995 35.8 60.7-144.4 146.3 -14.6 21.7 -17.7 13 15 A G - 0 0 17 -2,-0.3 2,-0.3 28,-0.1 3,-0.0 -0.255 40.1-135.2 126.3 154.7 -13.8 19.3 -20.6 14 16 A T > - 0 0 54 -2,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.853 40.2-103.3-127.6 169.3 -14.2 18.2 -24.2 15 17 A L H > S+ 0 0 55 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.901 123.6 46.7 -58.0 -41.4 -14.8 14.8 -25.7 16 18 A E H > S+ 0 0 89 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.896 111.8 48.4 -68.9 -43.5 -11.2 14.6 -26.7 17 19 A S H > S+ 0 0 56 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.896 111.8 49.9 -66.7 -40.0 -9.7 15.8 -23.4 18 20 A I H X S+ 0 0 2 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.892 108.6 52.7 -64.3 -41.1 -11.9 13.3 -21.4 19 21 A K H X S+ 0 0 127 -4,-1.7 4,-1.1 -5,-0.2 -1,-0.2 0.883 113.7 43.9 -60.8 -40.1 -10.8 10.4 -23.7 20 22 A S H X S+ 0 0 69 -4,-1.8 4,-1.2 2,-0.2 -2,-0.2 0.906 116.5 45.4 -70.7 -44.0 -7.1 11.4 -23.1 21 23 A L H X S+ 0 0 17 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.876 110.4 51.8 -71.2 -41.1 -7.5 11.9 -19.3 22 24 A T H X S+ 0 0 2 -4,-2.8 4,-2.4 1,-0.2 32,-0.2 0.852 105.6 57.6 -64.1 -35.6 -9.6 8.7 -18.6 23 25 A N H X S+ 0 0 99 -4,-1.1 4,-0.6 -5,-0.3 -1,-0.2 0.886 107.9 46.2 -59.7 -42.1 -6.9 6.7 -20.4 24 26 A S H >< S+ 0 0 20 -4,-1.2 3,-0.6 1,-0.2 4,-0.3 0.870 111.7 51.6 -68.4 -39.4 -4.2 8.0 -18.0 25 27 A F H >< S+ 0 0 0 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.889 103.2 59.2 -62.4 -42.5 -6.5 7.3 -15.0 26 28 A N H 3< S+ 0 0 24 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.688 92.3 69.2 -61.6 -22.4 -7.1 3.7 -16.2 27 29 A N T << S+ 0 0 130 -3,-0.6 2,-0.6 -4,-0.6 -1,-0.3 0.694 78.3 93.2 -70.7 -20.1 -3.4 3.0 -16.0 28 30 A L < - 0 0 20 -3,-1.6 2,-0.9 -4,-0.3 -3,-0.0 -0.677 68.6-150.9 -80.2 116.4 -3.5 3.2 -12.2 29 31 A D + 0 0 137 -2,-0.6 2,-0.3 2,-0.0 -2,-0.1 -0.785 33.3 151.0 -90.5 104.0 -4.0 -0.3 -10.7 30 32 A F - 0 0 9 -2,-0.9 3,-0.0 5,-0.0 213,-0.0 -0.904 48.6-110.1-129.4 161.8 -5.8 0.1 -7.4 31 33 A D >> - 0 0 73 -2,-0.3 3,-1.8 1,-0.1 4,-1.7 -0.824 18.9-163.6 -97.0 108.6 -8.2 -2.2 -5.5 32 34 A P T 34 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.678 88.8 63.8 -64.5 -18.6 -11.7 -0.8 -5.4 33 35 A S T 34 S+ 0 0 83 1,-0.2 3,-0.1 3,-0.1 -2,-0.0 0.652 114.6 31.6 -76.4 -16.0 -12.7 -3.0 -2.5 34 36 A K T <4 S+ 0 0 156 -3,-1.8 -31,-0.5 1,-0.3 2,-0.4 0.605 124.9 37.7-114.9 -20.1 -10.1 -1.2 -0.3 35 37 A L < - 0 0 10 -4,-1.7 2,-0.6 -33,-0.1 -1,-0.3 -0.995 66.5-142.0-140.0 132.5 -10.2 2.3 -1.8 36 38 A D E +a 4 0A 21 -33,-2.2 -31,-2.8 -2,-0.4 2,-0.4 -0.818 20.9 177.3 -92.1 122.1 -13.1 4.5 -3.1 37 39 A V E -a 5 0A 0 -2,-0.6 21,-3.0 19,-0.5 2,-0.4 -0.987 6.4-176.1-125.6 120.8 -12.2 6.7 -6.2 38 40 A V E -ac 6 58A 0 -33,-2.0 -31,-3.1 -2,-0.4 2,-0.4 -0.961 12.7-159.5-123.6 132.1 -15.0 8.8 -7.7 39 41 A V E -ac 7 59A 0 19,-2.4 21,-1.7 -2,-0.4 -31,-0.2 -0.919 3.7-161.2-107.6 134.7 -15.1 11.0 -10.8 40 42 A F E +a 8 0A 0 -33,-2.9 -31,-1.6 -2,-0.4 -30,-0.4 -0.825 17.4 178.5-116.6 89.8 -17.7 13.7 -11.2 41 43 A P - 0 0 0 0, 0.0 21,-0.5 0, 0.0 5,-0.1 -0.347 42.8 -78.4 -81.4 169.2 -18.0 14.8 -14.8 42 44 A V >> - 0 0 3 -30,-0.4 3,-2.0 19,-0.1 4,-0.7 -0.394 49.4-110.5 -59.6 143.9 -20.4 17.4 -16.3 43 45 A S G >4 S+ 0 0 23 1,-0.3 3,-1.0 2,-0.2 4,-0.4 0.847 119.3 49.2 -49.5 -44.9 -23.9 15.9 -16.7 44 46 A V G 34 S+ 0 0 18 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.589 112.3 50.4 -74.0 -10.6 -23.7 15.9 -20.5 45 47 A H G <> S+ 0 0 0 -3,-2.0 4,-2.8 2,-0.1 -1,-0.2 0.475 84.3 95.6 -98.1 -8.0 -20.3 14.2 -20.3 46 48 A Y H S+ 0 0 51 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.924 115.7 47.7 -63.6 -47.1 -22.2 8.7 -20.5 48 50 A H H > S+ 0 0 51 -4,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.930 115.7 45.8 -54.4 -50.4 -18.9 9.4 -22.3 49 51 A T H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.870 112.5 49.5 -64.9 -41.6 -16.9 9.4 -19.1 50 52 A R H < S+ 0 0 64 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.888 109.8 51.3 -66.2 -40.1 -18.6 6.3 -17.7 51 53 A K H < S+ 0 0 138 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.725 115.7 41.9 -70.1 -23.6 -18.0 4.3 -20.9 52 54 A L H < S+ 0 0 55 -4,-1.1 2,-0.3 -3,-0.2 -2,-0.2 0.804 98.9 81.0 -92.9 -35.8 -14.3 5.2 -20.9 53 55 A L S < S- 0 0 7 -4,-2.1 -30,-0.1 -5,-0.2 2,-0.1 -0.577 84.7-116.8 -77.1 132.2 -13.5 4.8 -17.2 54 56 A Q > - 0 0 95 -2,-0.3 3,-2.4 -32,-0.2 -1,-0.1 -0.370 31.9-109.4 -62.1 147.0 -12.8 1.3 -15.9 55 57 A S T 3 S+ 0 0 112 1,-0.3 -1,-0.1 -2,-0.1 4,-0.1 0.586 111.1 79.6 -65.1 -13.2 -15.4 0.2 -13.3 56 58 A K T 3 S+ 0 0 28 2,-0.1 2,-0.6 -30,-0.0 -19,-0.5 0.801 86.3 74.0 -58.2 -29.8 -12.8 0.4 -10.5 57 59 A F S < S- 0 0 0 -3,-2.4 -19,-0.2 -21,-0.1 2,-0.1 -0.793 81.8-145.2 -86.1 120.5 -13.6 4.1 -10.8 58 60 A S E -c 38 0A 16 -21,-3.0 -19,-2.4 -2,-0.6 2,-0.3 -0.449 16.3-150.2 -75.1 158.2 -17.0 5.1 -9.3 59 61 A T E +c 39 0A 2 -21,-0.2 29,-1.2 -2,-0.1 28,-0.9 -0.937 20.9 157.7-132.6 156.3 -18.9 7.9 -11.1 60 62 A G E -d 88 0A 0 -21,-1.7 2,-0.3 -2,-0.3 29,-0.2 -0.940 34.5 -97.8-158.8-179.6 -21.4 10.6 -10.1 61 63 A I E -d 89 0A 5 27,-2.0 29,-1.7 -2,-0.3 -19,-0.1 -0.822 25.0-126.0-114.0 157.0 -23.0 14.0 -10.9 62 64 A Q S S+ 0 0 7 -21,-0.5 2,-0.3 -2,-0.3 31,-0.2 0.470 89.4 9.6 -80.8 -5.0 -22.1 17.5 -9.6 63 65 A N - 0 0 25 258,-0.1 2,-0.3 28,-0.1 28,-0.1 -0.960 61.6-157.1-167.7 155.4 -25.6 18.4 -8.4 64 66 A V - 0 0 2 -2,-0.3 13,-0.2 26,-0.2 2,-0.1 -0.970 30.5 -97.2-141.2 154.1 -29.1 16.7 -8.0 65 67 A S - 0 0 0 11,-2.7 13,-0.3 -2,-0.3 48,-0.1 -0.403 10.3-148.4 -73.3 147.3 -32.7 18.1 -7.9 66 68 A K S S+ 0 0 48 -2,-0.1 2,-0.2 11,-0.1 -1,-0.1 0.573 86.7 67.4 -82.7 -13.6 -34.5 18.8 -4.6 67 69 A F S S- 0 0 39 1,-0.1 11,-0.4 5,-0.1 -2,-0.1 -0.620 80.9-130.0 -99.3 163.1 -37.7 17.9 -6.5 68 70 A G - 0 0 40 1,-0.3 -1,-0.1 -2,-0.2 190,-0.1 -0.041 57.5 -40.6 -89.1-160.1 -38.7 14.5 -7.9 69 71 A N S S+ 0 0 52 2,-0.1 2,-0.3 -2,-0.1 -1,-0.3 -0.340 96.9 67.9 -62.7 147.3 -39.9 13.7 -11.4 70 72 A G B S-J 258 0C 17 188,-2.3 2,-2.1 186,-0.1 188,-1.7 -0.963 91.9 -6.7 142.8-156.2 -42.3 16.3 -12.9 71 73 A S S S+ 0 0 64 -2,-0.3 2,-0.2 186,-0.2 186,-0.1 -0.476 80.6 121.4 -81.7 73.8 -42.5 19.8 -14.2 72 74 A Y > - 0 0 54 -2,-2.1 3,-1.9 3,-0.1 -1,-0.1 -0.653 51.9-151.5-136.5 75.4 -39.1 21.1 -13.3 73 75 A T T 3 S+ 0 0 0 1,-0.2 3,-0.1 -2,-0.2 -2,-0.0 -0.194 77.9 15.7 -52.0 130.8 -37.3 22.2 -16.5 74 76 A G T 3 S+ 0 0 25 1,-0.3 -1,-0.2 236,-0.1 2,-0.2 0.203 99.8 118.1 92.6 -13.5 -33.5 21.9 -16.4 75 77 A E < - 0 0 9 -3,-1.9 2,-0.5 234,-0.1 -1,-0.3 -0.512 53.6-147.1 -93.3 154.5 -33.4 19.6 -13.3 76 78 A V - 0 0 15 -2,-0.2 -11,-2.7 -3,-0.1 182,-0.1 -0.969 23.2-144.9-117.4 112.3 -32.1 16.0 -12.8 77 79 A S > - 0 0 0 -2,-0.5 4,-1.9 -13,-0.2 3,-0.2 -0.345 21.0-120.3 -75.3 156.8 -34.0 14.0 -10.2 78 80 A A H > S+ 0 0 1 -11,-0.4 4,-1.8 -13,-0.3 -1,-0.1 0.784 116.1 58.7 -61.7 -28.8 -32.6 11.5 -7.9 79 81 A E H > S+ 0 0 97 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.874 104.9 47.4 -68.6 -40.8 -35.0 9.0 -9.5 80 82 A I H > S+ 0 0 2 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.882 110.7 52.6 -67.7 -39.4 -33.5 9.6 -13.0 81 83 A A H <>S+ 0 0 0 -4,-1.9 5,-3.0 2,-0.2 4,-0.2 0.898 108.8 49.9 -61.0 -43.8 -29.9 9.2 -11.6 82 84 A K H ><5S+ 0 0 91 -4,-1.8 3,-1.6 3,-0.2 -2,-0.2 0.916 107.5 53.9 -60.6 -46.4 -30.9 5.8 -10.0 83 85 A D H 3<5S+ 0 0 59 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.841 111.6 45.4 -57.0 -37.3 -32.3 4.6 -13.3 84 86 A L T 3<5S- 0 0 29 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.425 115.4-117.8 -84.6 -0.6 -29.0 5.4 -15.0 85 87 A N T < 5 + 0 0 125 -3,-1.6 2,-0.6 1,-0.2 -3,-0.2 0.792 51.0 168.4 61.7 31.9 -27.0 3.8 -12.2 86 88 A I < - 0 0 1 -5,-3.0 -1,-0.2 -6,-0.2 -26,-0.1 -0.686 17.7-163.9 -73.0 117.6 -25.4 7.1 -11.3 87 89 A E + 0 0 67 -28,-0.9 33,-2.3 -2,-0.6 2,-0.3 0.842 55.9 33.0 -82.5 -37.5 -23.8 6.2 -8.0 88 90 A Y E -de 60 120A 7 -29,-1.2 -27,-2.0 31,-0.2 2,-0.3 -0.845 54.1-164.4-124.6 154.3 -22.9 9.5 -6.3 89 91 A V E -de 61 121A 0 31,-1.7 33,-3.3 -2,-0.3 2,-0.5 -0.992 17.5-136.5-131.6 145.4 -24.1 13.1 -6.1 90 92 A I E - e 0 122A 1 -29,-1.7 2,-0.4 -2,-0.3 -26,-0.2 -0.880 27.5-173.5 -95.2 131.1 -22.4 16.3 -4.8 91 93 A I E + e 0 123A 1 31,-2.9 33,-3.1 -2,-0.5 -28,-0.1 -0.992 56.7 7.5-129.0 134.5 -24.6 18.4 -2.6 92 94 A G + 0 0 1 -2,-0.4 -1,-0.1 1,-0.2 31,-0.1 0.702 69.0 174.8 77.1 22.6 -24.0 21.9 -1.1 93 95 A H >> - 0 0 6 -31,-0.2 4,-1.7 1,-0.1 3,-1.5 -0.371 41.3-119.8 -57.4 138.9 -20.8 22.8 -2.9 94 96 A F H 3> S+ 0 0 31 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.777 111.5 62.3 -57.1 -28.8 -19.9 26.4 -2.0 95 97 A E H 3> S+ 0 0 6 2,-0.2 4,-2.1 1,-0.2 5,-0.3 0.811 106.6 44.0 -67.7 -30.2 -20.1 27.4 -5.7 96 98 A R H <> S+ 0 0 13 -3,-1.5 6,-1.6 2,-0.2 4,-1.2 0.831 114.0 50.1 -80.8 -33.9 -23.8 26.4 -5.8 97 99 A R H < S+ 0 0 45 -4,-1.7 4,-0.3 4,-0.2 -2,-0.2 0.856 119.5 38.9 -66.7 -37.0 -24.4 28.2 -2.5 98 100 A K H < S+ 0 0 117 -4,-2.5 3,-0.3 -5,-0.2 -2,-0.2 0.964 127.2 27.8 -78.2 -57.5 -22.7 31.3 -3.8 99 101 A Y H < S+ 0 0 71 -4,-2.1 -3,-0.2 1,-0.2 -2,-0.1 0.723 130.8 33.5 -83.1 -25.0 -23.8 31.6 -7.4 100 102 A F S < S- 0 0 45 -4,-1.2 -1,-0.2 -5,-0.3 -3,-0.1 0.110 101.1-117.8-124.9 21.0 -27.2 29.9 -7.3 101 103 A H + 0 0 111 -3,-0.3 2,-0.3 -4,-0.3 -4,-0.2 0.732 45.8 175.5 52.6 32.7 -28.5 30.8 -3.8 102 104 A E - 0 0 18 -6,-1.6 -1,-0.2 -8,-0.1 2,-0.2 -0.548 12.3-159.7 -72.3 128.6 -28.6 27.2 -2.6 103 105 A T > - 0 0 61 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.477 34.6-100.5-103.9 172.6 -29.6 27.1 1.1 104 106 A D H > S+ 0 0 28 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.825 125.3 56.3 -58.1 -34.6 -29.3 24.7 4.0 105 107 A E H > S+ 0 0 123 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.872 105.5 49.2 -65.9 -40.1 -33.0 23.8 3.3 106 108 A D H > S+ 0 0 22 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.898 109.5 53.6 -63.7 -41.7 -32.1 23.0 -0.3 107 109 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.900 108.2 49.3 -59.8 -45.0 -29.3 20.8 0.9 108 110 A R H X S+ 0 0 81 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.924 112.5 46.7 -60.9 -47.9 -31.6 18.8 3.2 109 111 A E H X S+ 0 0 83 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.844 111.5 51.5 -65.8 -36.1 -34.2 18.2 0.5 110 112 A K H X S+ 0 0 5 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.889 111.5 47.7 -66.9 -39.3 -31.5 17.1 -2.0 111 113 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.888 110.4 51.1 -68.5 -40.9 -30.1 14.6 0.6 112 114 A Q H X S+ 0 0 110 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.930 112.5 46.3 -61.5 -47.1 -33.6 13.2 1.4 113 115 A A H X S+ 0 0 19 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.892 113.1 50.6 -60.3 -42.8 -34.3 12.7 -2.3 114 116 A S H <>S+ 0 0 0 -4,-2.0 5,-3.0 2,-0.2 -2,-0.2 0.921 113.7 42.8 -63.2 -47.5 -30.9 11.1 -2.9 115 117 A L H ><5S+ 0 0 29 -4,-2.6 3,-2.0 3,-0.2 -2,-0.2 0.896 109.4 57.0 -68.4 -41.7 -31.2 8.6 0.1 116 118 A K H 3<5S+ 0 0 178 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.846 110.9 45.6 -54.8 -36.5 -34.8 7.7 -0.8 117 119 A N T 3<5S- 0 0 35 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.117 120.1-111.6 -96.1 18.8 -33.5 6.7 -4.2 118 120 A N T < 5 + 0 0 120 -3,-2.0 -3,-0.2 1,-0.2 2,-0.2 0.719 66.9 146.0 58.9 28.7 -30.5 4.8 -2.8 119 121 A L < - 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0 0 21 -4,-1.4 4,-1.8 -5,-0.9 -1,-0.2 -0.352 32.1 -87.3 120.7 159.8 -36.7 45.8 -37.7 443 198 B E H > S+ 0 0 122 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.909 121.8 46.8 -69.4 -47.6 -39.7 44.8 -39.8 444 199 B K H > S+ 0 0 89 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.855 112.9 51.8 -63.5 -36.6 -38.1 42.0 -41.9 445 200 B Q H > S+ 0 0 74 2,-0.2 4,-1.8 1,-0.2 3,-0.3 0.880 107.9 51.8 -66.5 -41.1 -36.6 40.5 -38.7 446 201 B A H < S+ 0 0 2 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.865 109.8 48.9 -63.2 -39.6 -40.0 40.6 -37.0 447 202 B N H < S+ 0 0 84 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.675 112.9 49.4 -73.6 -19.3 -41.6 38.7 -39.9 448 203 B Q H < S+ 0 0 92 -4,-0.9 -2,-0.2 -3,-0.3 -1,-0.2 0.810 91.1 91.0 -87.4 -35.9 -38.9 36.1 -39.9 449 204 B I S < S- 0 0 0 -4,-1.8 2,-0.4 -5,-0.1 -43,-0.1 -0.349 71.1-132.4 -72.2 138.8 -38.8 35.3 -36.2 450 205 B R E -q 406 0D 11 -45,-0.5 -43,-2.7 -48,-0.3 2,-0.5 -0.762 15.1-163.8 -93.2 134.9 -40.9 32.4 -34.9 451 206 B I E -q 407 0D 0 -2,-0.4 21,-2.6 19,-0.2 22,-0.4 -0.981 11.6-160.1-119.2 117.3 -43.1 33.0 -31.8 452 207 B L E -q 408 0D 0 -45,-3.8 -43,-3.0 -2,-0.5 2,-0.5 -0.667 19.4-121.1 -98.8 150.8 -44.3 29.8 -30.1 453 208 B Y E -qr 409 474D 10 20,-2.4 22,-1.7 -2,-0.3 -43,-0.2 -0.808 25.7-175.7 -86.9 127.7 -47.2 29.3 -27.7 454 209 B G + 0 0 10 -45,-3.4 -44,-0.1 -2,-0.5 -1,-0.1 0.166 47.3 97.6-115.3 15.6 -45.9 27.8 -24.4 455 210 B G S S- 0 0 8 -46,-0.3 2,-0.6 1,-0.2 22,-0.3 0.010 94.1 -40.0 -81.4-161.9 -49.1 27.2 -22.4 456 211 B S - 0 0 92 -42,-0.1 2,-0.4 -45,-0.1 -1,-0.2 -0.532 67.3-178.0 -71.3 113.0 -51.0 23.9 -22.1 457 212 B V + 0 0 7 -2,-0.6 22,-0.5 -3,-0.1 2,-0.2 -0.942 7.6 159.9-117.6 135.3 -51.0 22.2 -25.6 458 213 B N > - 0 0 53 -2,-0.4 4,-1.5 20,-0.1 22,-0.0 -0.819 55.0 -86.8-141.2-180.0 -52.7 18.9 -26.5 459 214 B T T 4 S+ 0 0 74 -2,-0.2 4,-0.3 1,-0.2 -2,-0.0 0.765 122.8 48.2 -63.4 -26.1 -53.9 16.9 -29.5 460 215 B E T 4 S+ 0 0 166 1,-0.1 4,-0.3 2,-0.1 3,-0.3 0.910 118.9 31.9 -82.8 -46.4 -57.3 18.7 -29.4 461 216 B N T > S+ 0 0 45 1,-0.2 4,-1.3 2,-0.1 -2,-0.2 0.559 94.4 90.4 -91.5 -8.2 -56.4 22.4 -29.1 462 217 B C H X S+ 0 0 4 -4,-1.5 4,-2.5 1,-0.2 5,-0.2 0.865 86.9 47.8 -58.8 -43.4 -53.1 22.3 -31.1 463 218 B S H > S+ 0 0 63 -4,-0.3 4,-1.6 -3,-0.3 -1,-0.2 0.879 107.8 54.5 -68.7 -40.1 -54.7 23.1 -34.5 464 219 B S H 4 S+ 0 0 46 -4,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.794 114.1 44.5 -61.3 -29.3 -56.8 26.0 -33.3 465 220 B L H >< S+ 0 0 4 -4,-1.3 3,-1.6 -3,-0.2 6,-0.2 0.948 112.4 46.1 -80.3 -54.2 -53.5 27.5 -31.9 466 221 B I H 3< S+ 0 0 0 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.1 0.727 103.4 65.6 -65.4 -22.7 -51.1 27.0 -34.8 467 222 B Q T 3< S+ 0 0 130 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.1 0.609 77.6 105.3 -76.1 -11.9 -53.7 28.3 -37.4 468 223 B Q S X S- 0 0 47 -3,-1.6 3,-1.1 -4,-0.1 -44,-0.0 -0.472 82.8-120.6 -67.0 142.5 -53.5 31.8 -35.8 469 224 B E T 3 S+ 0 0 171 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.780 107.4 35.6 -59.1 -33.0 -51.6 34.2 -38.0 470 225 B D T 3 S+ 0 0 17 -20,-0.0 2,-0.6 2,-0.0 -1,-0.3 0.338 94.7 91.7-109.4 5.8 -48.9 35.0 -35.4 471 226 B I < + 0 0 0 -3,-1.1 -19,-0.2 -6,-0.2 3,-0.1 -0.913 47.3 178.9-102.8 117.0 -48.5 31.6 -33.6 472 227 B D - 0 0 5 -21,-2.6 -221,-2.0 -2,-0.6 2,-0.3 0.282 57.1 -53.7-105.3 9.2 -45.7 29.6 -35.4 473 228 B G E -l 251 0D 0 -22,-0.4 -20,-2.4 -223,-0.2 2,-0.3 -0.979 61.1 -84.1 148.8-161.3 -45.7 26.5 -33.2 474 229 B F E -lr 252 453D 0 -223,-1.2 -221,-2.1 -2,-0.3 2,-0.6 -0.969 6.4-139.9-143.7 153.9 -45.5 25.3 -29.6 475 230 B L E -l 253 0D 7 -22,-1.7 2,-0.4 -2,-0.3 -221,-0.2 -0.960 43.1-156.0-108.4 105.7 -43.2 24.3 -26.7 476 231 B V E -l 254 0D 0 -223,-2.9 -221,-2.6 -2,-0.6 -20,-0.1 -0.709 17.6-177.4 -98.2 129.9 -45.2 21.3 -25.5 477 232 B G > + 0 0 19 -2,-0.4 3,-2.2 -22,-0.3 4,-0.2 0.685 69.0 2.1 -86.3-115.5 -45.1 20.0 -21.9 478 233 B N G > S+ 0 0 116 1,-0.3 3,-1.9 2,-0.2 4,-0.2 0.787 124.4 61.2 -46.7 -42.9 -46.9 16.9 -20.6 479 234 B A G > S+ 0 0 11 -22,-0.5 3,-1.1 1,-0.3 -1,-0.3 0.716 93.7 66.2 -61.4 -21.5 -48.5 15.9 -24.0 480 235 B S G < S+ 0 0 0 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.500 88.9 66.1 -80.4 -4.7 -45.0 15.5 -25.5 481 236 B L G < S+ 0 0 52 -3,-1.9 2,-0.3 -4,-0.2 -1,-0.2 0.474 92.8 80.0 -90.1 -5.4 -44.3 12.5 -23.2 482 237 B K S X S- 0 0 110 -3,-1.1 3,-1.7 -4,-0.2 4,-0.1 -0.699 85.8-122.1-105.4 154.8 -47.0 10.5 -25.0 483 238 B E T > S+ 0 0 116 1,-0.3 3,-1.5 -2,-0.3 4,-0.1 0.802 109.5 71.1 -59.9 -30.6 -47.0 8.6 -28.4 484 239 B S T >> + 0 0 45 1,-0.3 3,-1.8 2,-0.2 4,-0.6 0.511 69.1 92.9 -66.5 -5.7 -49.9 10.9 -29.4 485 240 B F H X> S+ 0 0 0 -3,-1.7 4,-1.8 1,-0.3 3,-0.8 0.776 72.1 70.9 -57.8 -26.9 -47.4 13.8 -29.7 486 241 B V H <> S+ 0 0 22 -3,-1.5 4,-1.7 1,-0.2 -1,-0.3 0.807 92.5 56.5 -59.0 -29.8 -47.0 12.8 -33.3 487 242 B D H <> S+ 0 0 71 -3,-1.8 4,-0.5 2,-0.2 -1,-0.2 0.750 103.0 53.3 -76.3 -24.9 -50.6 14.2 -33.8 488 243 B I H X< S+ 0 0 0 -3,-0.8 3,-0.9 -4,-0.6 4,-0.4 0.899 108.9 49.4 -69.4 -43.5 -49.4 17.6 -32.4 489 244 B I H >< S+ 0 0 0 -4,-1.8 3,-1.6 1,-0.2 4,-0.2 0.867 102.6 62.8 -60.9 -39.0 -46.6 17.5 -35.0 490 245 B K H >< S+ 0 0 109 -4,-1.7 3,-0.9 1,-0.3 -1,-0.2 0.734 91.4 65.4 -59.1 -26.1 -49.2 16.7 -37.7 491 246 B S T << S+ 0 0 23 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.748 103.6 47.0 -68.6 -23.1 -50.9 20.1 -37.0 492 247 B A T < 0 0 7 -3,-1.6 -1,-0.2 -4,-0.4 -242,-0.2 0.364 360.0 360.0 -96.1 1.0 -47.8 21.8 -38.4 493 248 B M < 0 0 117 -3,-0.9 -2,-0.2 -4,-0.2 -1,-0.1 0.635 360.0 360.0 -97.8 360.0 -47.6 19.5 -41.4