==== 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 07-DEC-10 3PVF . COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR M.SAMANTA,M.BANERJEE,M.R.N.MURTHY,H.BALARAM,P.BALARAM . 246 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11620.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 15.0 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 . 16 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 3 2 0 0 1 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 0 3 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 . 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 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 3 A R 0 0 122 0, 0.0 2,-0.4 0, 0.0 201,-0.1 0.000 360.0 360.0 360.0 112.4 1.3 4.9 15.0 2 4 A K - 0 0 65 199,-0.2 33,-0.2 1,-0.1 32,-0.1 -0.648 360.0-118.4 -82.3 129.4 3.9 7.4 14.2 3 5 A Y E -a 35 0A 78 31,-0.6 33,-2.4 -2,-0.4 2,-0.4 -0.214 28.3-153.6 -66.0 160.7 6.4 6.1 11.6 4 6 A F E -ab 36 226A 0 221,-1.8 223,-1.6 31,-0.2 2,-0.5 -0.983 13.1-173.8-146.6 121.4 10.0 5.9 12.7 5 7 A V E -ab 37 227A 0 31,-2.8 33,-2.3 -2,-0.4 2,-0.4 -0.984 10.3-171.6-124.3 129.6 13.2 6.1 10.6 6 8 A A E -ab 38 228A 0 221,-2.5 223,-2.9 -2,-0.5 2,-0.6 -0.954 16.7-147.8-129.8 135.9 16.6 5.4 12.2 7 9 A A E -ab 39 229A 0 31,-2.9 33,-2.6 -2,-0.4 2,-0.9 -0.889 8.7-166.4 -97.2 115.7 20.2 5.8 10.9 8 10 A N E -a 40 0A 5 221,-3.3 225,-0.2 -2,-0.6 226,-0.1 -0.853 4.5-175.9-101.9 99.0 22.6 3.3 12.3 9 11 A W - 0 0 4 31,-1.6 -1,-0.1 -2,-0.9 3,-0.1 0.599 19.7-167.3 -68.2 -10.7 26.1 4.7 11.3 10 12 A K - 0 0 37 30,-0.4 2,-1.2 1,-0.2 -1,-0.2 -0.205 61.0 -20.0 53.1-148.7 27.7 1.6 12.7 11 13 A C S S+ 0 0 115 31,-0.1 2,-0.3 30,-0.1 -1,-0.2 -0.589 111.0 106.1 -92.3 72.8 31.5 2.0 13.1 12 14 A N + 0 0 75 -2,-1.2 30,-0.4 -3,-0.1 2,-0.1 -0.990 35.1 73.9-149.4 146.8 32.0 5.0 10.7 13 15 A G - 0 0 37 -2,-0.3 2,-0.3 28,-0.1 3,-0.1 -0.309 38.9-143.6 131.3 152.1 32.6 8.7 10.7 14 16 A T > - 0 0 80 -2,-0.1 4,-2.4 1,-0.1 5,-0.3 -0.895 41.3-101.3-129.5 171.4 35.2 11.4 11.3 15 17 A L H > S+ 0 0 104 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.919 124.2 43.0 -57.1 -44.9 34.7 14.8 12.9 16 18 A E H > S+ 0 0 121 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.891 111.5 51.6 -67.9 -45.0 34.6 16.4 9.4 17 19 A S H > S+ 0 0 55 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.904 110.4 50.1 -66.7 -32.6 32.4 13.8 7.7 18 20 A I H X S+ 0 0 2 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.919 108.2 53.1 -71.8 -35.8 29.7 14.1 10.5 19 21 A K H X S+ 0 0 96 -4,-1.7 4,-1.7 -5,-0.3 -1,-0.2 0.949 113.3 44.1 -61.1 -42.8 29.8 17.9 10.2 20 22 A S H X S+ 0 0 60 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.929 117.6 44.6 -67.6 -43.1 29.1 17.5 6.4 21 23 A L H X S+ 0 0 16 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.923 111.4 49.4 -71.6 -47.4 26.5 14.8 6.8 22 24 A T H X S+ 0 0 2 -4,-2.8 4,-2.9 2,-0.2 32,-0.3 0.858 107.4 58.7 -61.1 -33.4 24.5 16.4 9.7 23 25 A N H X S+ 0 0 98 -4,-1.7 4,-1.2 -5,-0.3 -2,-0.2 0.945 107.8 44.5 -60.2 -49.3 24.4 19.6 7.6 24 26 A S H < S+ 0 0 17 -4,-1.9 3,-0.4 2,-0.2 4,-0.3 0.899 113.8 49.7 -60.2 -42.2 22.7 17.8 4.8 25 27 A F H >< S+ 0 0 0 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.933 106.0 57.6 -66.0 -38.2 20.2 16.0 7.3 26 28 A N H 3< S+ 0 0 20 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.793 95.9 65.1 -62.9 -25.0 19.4 19.4 8.9 27 29 A N T 3< S+ 0 0 127 -4,-1.2 2,-0.6 -3,-0.4 -1,-0.3 0.653 78.4 97.3 -75.3 -10.2 18.3 20.8 5.5 28 30 A L S < S- 0 0 17 -3,-1.9 2,-0.8 -4,-0.3 -3,-0.0 -0.643 70.8-143.5 -82.3 121.3 15.4 18.4 5.3 29 31 A D + 0 0 138 -2,-0.6 2,-0.3 2,-0.0 -2,-0.1 -0.754 40.4 144.2 -83.1 109.2 12.2 20.1 6.6 30 32 A F - 0 0 12 -2,-0.8 26,-0.0 5,-0.0 3,-0.0 -0.969 49.9-117.2-139.6 163.9 10.1 17.5 8.5 31 33 A D >> - 0 0 78 -2,-0.3 3,-2.3 1,-0.1 4,-0.9 -0.876 14.8-158.9-107.5 112.9 7.9 17.7 11.5 32 34 A P T 34 S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.633 90.8 65.8 -74.3 -8.2 9.2 15.5 14.4 33 35 A S T 34 S+ 0 0 75 1,-0.2 3,-0.1 3,-0.1 -2,-0.0 0.630 109.2 40.7 -78.4 -10.0 5.7 15.4 16.0 34 36 A K T <4 S+ 0 0 149 -3,-2.3 -31,-0.6 1,-0.4 2,-0.3 0.600 127.3 19.7-106.4 -20.3 4.6 13.4 12.9 35 37 A L E < -a 3 0A 3 -4,-0.9 2,-0.4 -33,-0.2 -1,-0.4 -0.953 68.8-135.5-150.6 134.5 7.6 11.1 12.4 36 38 A D E -a 4 0A 19 -33,-2.4 -31,-2.8 -2,-0.3 2,-0.4 -0.798 23.0-176.9 -91.3 131.7 10.5 10.1 14.7 37 39 A V E -a 5 0A 0 -2,-0.4 21,-3.0 19,-0.4 2,-0.4 -0.994 5.5-174.0-127.7 128.7 13.9 10.2 13.1 38 40 A V E -ac 6 58A 0 -33,-2.3 -31,-2.9 -2,-0.4 2,-0.5 -0.957 13.3-154.5-129.9 136.4 16.8 9.0 15.1 39 41 A V E -ac 7 59A 0 19,-2.7 21,-1.7 -2,-0.4 -31,-0.2 -0.949 3.5-162.0-111.3 137.4 20.5 9.0 14.5 40 42 A F E +a 8 0A 0 -33,-2.6 -31,-1.6 -2,-0.5 -30,-0.4 -0.827 16.6 178.2-119.8 87.7 22.9 6.5 16.1 41 43 A P - 0 0 0 0, 0.0 21,-0.5 0, 0.0 5,-0.1 -0.329 43.2 -79.0 -78.3 168.4 26.5 7.7 16.0 42 44 A V > - 0 0 27 -30,-0.4 3,-2.0 19,-0.1 4,-0.5 -0.363 51.3-107.8 -56.4 146.2 29.5 5.9 17.5 43 45 A S G > S+ 0 0 74 1,-0.3 3,-1.6 2,-0.2 4,-0.4 0.873 119.9 49.8 -43.3 -53.1 29.7 6.5 21.3 44 46 A V G 3 S+ 0 0 126 1,-0.3 -1,-0.3 2,-0.1 4,-0.3 0.606 111.8 51.0 -69.3 -12.4 32.7 8.8 21.1 45 47 A H G <> S+ 0 0 27 -3,-2.0 4,-2.8 1,-0.1 -1,-0.3 0.338 83.0 95.9 -95.2 -2.1 30.9 10.8 18.4 46 48 A Y H <> S+ 0 0 18 -3,-1.6 4,-3.1 -4,-0.5 5,-0.3 0.948 83.6 45.4 -61.8 -48.0 27.7 11.2 20.3 47 49 A D H > S+ 0 0 93 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.941 115.6 46.1 -59.5 -49.1 28.4 14.6 21.7 48 50 A H H > S+ 0 0 47 -4,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.916 115.5 48.7 -54.4 -47.5 29.6 16.1 18.4 49 51 A T H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.940 111.2 47.4 -64.1 -47.3 26.6 14.5 16.6 50 52 A R H < S+ 0 0 67 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.886 112.1 52.3 -63.0 -37.9 24.0 15.8 19.1 51 53 A K H < S+ 0 0 149 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.867 114.5 41.1 -64.5 -40.4 25.5 19.2 19.0 52 54 A L H < S+ 0 0 56 -4,-2.0 2,-0.3 -5,-0.2 -2,-0.2 0.845 98.8 81.0 -79.4 -38.2 25.4 19.4 15.2 53 55 A L S < S- 0 0 7 -4,-2.8 -30,-0.1 -5,-0.2 -31,-0.0 -0.528 84.3-117.4 -74.3 138.4 22.0 17.9 14.5 54 56 A Q > - 0 0 93 -2,-0.3 3,-2.3 -32,-0.3 -2,-0.1 -0.316 32.9-105.7 -61.9 154.3 19.0 20.1 14.9 55 57 A S T 3 S+ 0 0 114 1,-0.3 -1,-0.1 3,-0.0 4,-0.1 0.645 112.5 79.4 -68.2 -10.9 16.6 18.9 17.7 56 58 A K T 3 S+ 0 0 31 -30,-0.1 2,-0.5 2,-0.1 -19,-0.4 0.789 87.5 72.9 -60.3 -23.9 14.0 17.6 15.2 57 59 A F S < S- 0 0 0 -3,-2.3 -19,-0.2 -21,-0.1 2,-0.2 -0.809 78.8-148.6 -92.4 127.1 16.4 14.6 15.1 58 60 A S E -c 38 0A 16 -21,-3.0 -19,-2.7 -2,-0.5 2,-0.3 -0.516 15.8-152.2 -82.1 160.4 16.5 12.3 18.1 59 61 A T E +c 39 0A 2 -21,-0.2 29,-1.2 -2,-0.2 28,-1.0 -0.944 20.0 161.1-133.3 162.4 19.8 10.6 19.0 60 62 A G E -d 88 0A 0 -21,-1.7 2,-0.3 -2,-0.3 29,-0.3 -0.901 34.7 -97.9-162.6-179.0 20.9 7.4 20.7 61 63 A I E -d 89 0A 10 27,-2.1 29,-1.6 -2,-0.3 -19,-0.1 -0.839 25.0-124.8-117.9 160.4 23.8 5.0 21.1 62 64 A Q S S+ 0 0 45 -21,-0.5 2,-0.3 -2,-0.3 31,-0.2 0.511 88.6 7.5 -83.4 -7.4 24.4 1.7 19.3 63 65 A N - 0 0 35 28,-0.1 2,-0.3 29,-0.1 28,-0.1 -0.956 60.7-161.3-164.9 156.6 24.7 -0.5 22.4 64 66 A V - 0 0 2 -2,-0.3 13,-0.2 26,-0.2 2,-0.1 -0.954 33.0 -94.7-145.0 156.4 24.2 -0.3 26.1 65 67 A S - 0 0 1 11,-3.1 13,-0.3 -2,-0.3 48,-0.1 -0.361 11.8-145.2 -71.9 149.7 25.5 -2.4 28.9 66 68 A K S S+ 0 0 73 11,-0.1 2,-0.2 -2,-0.1 -1,-0.1 0.553 87.8 70.7 -83.7 -9.5 23.5 -5.3 30.5 67 69 A F S S- 0 0 79 1,-0.1 11,-0.5 9,-0.1 -2,-0.1 -0.669 82.4-128.7-102.4 161.4 25.2 -4.3 33.8 68 70 A G - 0 0 31 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 -0.083 59.7 -43.8 -86.9-162.4 24.5 -1.2 35.8 69 71 A N S S+ 0 0 97 2,-0.1 2,-0.3 -4,-0.0 -1,-0.3 -0.345 96.6 70.2 -62.9 155.6 27.4 1.1 37.0 70 72 A G S S- 0 0 59 -3,-0.1 2,-2.1 2,-0.1 7,-0.1 -0.977 91.5 -5.8 137.8-149.6 30.5 -0.5 38.4 71 73 A S S S+ 0 0 120 -2,-0.3 2,-0.2 1,-0.1 -2,-0.1 -0.488 80.6 120.6 -93.0 72.3 33.5 -2.6 37.4 72 74 A Y > - 0 0 98 -2,-2.1 3,-2.5 3,-0.1 -1,-0.1 -0.651 52.9-152.8-132.4 69.8 32.6 -3.3 33.7 73 75 A T T 3 S+ 0 0 150 1,-0.3 3,-0.1 -2,-0.2 -2,-0.1 -0.191 78.3 16.7 -48.3 130.5 35.6 -1.8 31.9 74 76 A G T 3 S+ 0 0 73 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.245 100.5 113.3 93.8 -12.6 34.5 -0.7 28.4 75 77 A E < - 0 0 82 -3,-2.5 2,-0.5 -11,-0.0 -1,-0.3 -0.561 55.5-145.8 -99.3 158.4 30.7 -0.7 29.0 76 78 A V - 0 0 52 -2,-0.2 -11,-3.1 -3,-0.1 -9,-0.1 -0.981 23.0-142.2-119.1 120.3 28.3 2.2 29.0 77 79 A S > - 0 0 4 -2,-0.5 4,-2.3 -13,-0.2 -9,-0.1 -0.371 20.7-119.1 -79.1 158.2 25.4 1.7 31.6 78 80 A A H > S+ 0 0 0 -11,-0.5 4,-2.4 -13,-0.3 5,-0.2 0.885 116.6 59.2 -61.9 -35.2 21.8 2.8 31.0 79 81 A E H > S+ 0 0 59 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.920 105.8 46.6 -56.1 -47.9 22.3 5.1 34.1 80 82 A I H > S+ 0 0 76 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.922 111.7 50.8 -60.6 -45.8 25.2 6.9 32.4 81 83 A A H ><>S+ 0 0 0 -4,-2.3 5,-2.6 1,-0.2 3,-0.6 0.920 108.3 53.3 -57.8 -39.9 23.2 7.3 29.2 82 84 A K H ><5S+ 0 0 95 -4,-2.4 3,-1.4 1,-0.3 -1,-0.2 0.871 106.4 51.9 -63.3 -44.5 20.2 8.7 31.2 83 85 A D H 3<5S+ 0 0 135 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.728 107.9 51.7 -69.0 -19.6 22.4 11.4 32.8 84 86 A L T <<5S- 0 0 100 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.331 115.6-118.3 -92.8 8.3 23.7 12.5 29.3 85 87 A N T < 5 + 0 0 141 -3,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.760 52.6 169.4 56.2 31.7 20.0 12.8 28.2 86 88 A I < - 0 0 9 -5,-2.6 -1,-0.2 -6,-0.2 -26,-0.2 -0.574 17.3-164.8 -71.3 127.4 20.7 10.1 25.6 87 89 A E + 0 0 60 -28,-1.0 33,-2.7 -2,-0.3 2,-0.3 0.873 55.2 30.4 -89.8 -41.1 17.2 9.2 24.4 88 90 A Y E -de 60 120A 4 -29,-1.2 -27,-2.1 31,-0.2 2,-0.3 -0.859 52.0-166.8-121.2 159.1 17.5 5.9 22.5 89 91 A V E -de 61 121A 0 31,-1.9 33,-3.4 -2,-0.3 2,-0.4 -0.985 17.8-137.2-136.3 154.0 19.5 2.7 22.4 90 92 A I E - e 0 122A 2 -29,-1.6 2,-0.4 -2,-0.3 33,-0.2 -0.883 28.5-179.5-103.1 135.6 19.8 -0.2 19.8 91 93 A I E + e 0 123A 1 31,-2.6 33,-2.6 -2,-0.4 -28,-0.1 -0.992 57.2 22.0-135.0 144.9 19.8 -3.6 21.4 92 94 A G S S+ 0 0 1 -2,-0.4 5,-0.1 1,-0.2 -1,-0.1 0.603 72.2 170.5 81.1 8.6 20.1 -7.0 19.7 93 95 A H >> - 0 0 9 -31,-0.2 4,-2.2 1,-0.1 3,-1.5 -0.295 43.2-121.0 -57.3 142.2 21.8 -5.9 16.5 94 96 A F H 3> S+ 0 0 43 1,-0.3 4,-3.2 2,-0.2 5,-0.3 0.864 111.8 59.0 -49.7 -39.5 23.0 -8.8 14.4 95 97 A E H 3> S+ 0 0 54 1,-0.2 4,-2.2 2,-0.2 5,-0.5 0.851 108.2 45.0 -65.9 -27.8 26.6 -7.5 14.5 96 98 A R H <> S+ 0 0 70 -3,-1.5 6,-1.7 2,-0.2 4,-1.1 0.891 114.8 46.7 -80.9 -39.1 26.6 -7.7 18.3 97 99 A R H < S+ 0 0 40 -4,-2.2 4,-0.5 4,-0.2 -2,-0.2 0.882 120.5 41.7 -64.8 -37.3 25.0 -11.2 18.3 98 100 A K H < S+ 0 0 107 -4,-3.2 3,-0.3 -5,-0.3 -2,-0.2 0.975 126.1 24.1 -77.8 -56.3 27.5 -12.3 15.6 99 101 A Y H < S+ 0 0 138 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.1 0.725 132.2 35.4 -86.7 -24.0 30.9 -10.9 16.5 100 102 A F S < S- 0 0 124 -4,-1.1 -1,-0.2 -5,-0.5 -2,-0.2 0.218 100.5-119.7-119.6 14.1 30.4 -10.4 20.2 101 103 A H + 0 0 145 -4,-0.5 -4,-0.2 -3,-0.3 2,-0.2 0.719 44.0 175.3 56.9 28.2 28.2 -13.4 21.2 102 104 A E - 0 0 15 -6,-1.7 2,-0.2 -9,-0.1 -1,-0.2 -0.473 14.6-156.2 -66.8 130.8 25.3 -11.3 22.5 103 105 A T > - 0 0 66 -2,-0.2 4,-2.7 1,-0.1 3,-0.2 -0.605 31.8-102.5-104.3 167.8 22.4 -13.7 23.5 104 106 A D H > S+ 0 0 39 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.857 125.5 54.9 -56.5 -36.8 18.7 -13.3 23.8 105 107 A E H > S+ 0 0 97 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.901 106.4 50.5 -67.7 -32.6 19.3 -13.2 27.6 106 108 A D H > S+ 0 0 23 -3,-0.2 4,-2.6 2,-0.2 5,-0.2 0.925 110.6 50.4 -62.7 -51.1 21.8 -10.3 27.1 107 109 A V H X S+ 0 0 1 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.918 110.7 48.4 -52.2 -47.6 19.1 -8.5 25.0 108 110 A R H X S+ 0 0 54 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.948 113.1 47.7 -60.3 -42.4 16.4 -9.0 27.8 109 111 A E H X S+ 0 0 67 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.870 112.0 49.8 -72.4 -32.1 18.8 -7.7 30.5 110 112 A K H X S+ 0 0 11 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.887 111.2 48.6 -72.1 -37.1 19.8 -4.7 28.3 111 113 A L H X S+ 0 0 0 -4,-2.3 4,-3.0 -5,-0.2 5,-0.3 0.924 111.0 50.9 -70.8 -39.6 16.1 -3.8 27.7 112 114 A Q H X S+ 0 0 108 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.949 113.2 44.9 -60.2 -45.1 15.3 -4.2 31.4 113 115 A A H X S+ 0 0 15 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.902 113.6 51.1 -62.8 -40.2 18.2 -1.8 32.2 114 116 A S H ><>S+ 0 0 0 -4,-2.4 5,-2.3 2,-0.2 3,-0.7 0.949 112.2 44.3 -65.3 -47.2 17.2 0.6 29.5 115 117 A L H ><5S+ 0 0 34 -4,-3.0 3,-1.6 1,-0.3 -2,-0.2 0.903 109.8 56.3 -68.7 -37.9 13.5 0.8 30.5 116 118 A K H 3<5S+ 0 0 163 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.781 111.9 45.3 -56.9 -30.2 14.5 1.2 34.2 117 119 A N T <<5S- 0 0 15 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.016 119.1-104.1-113.6 26.0 16.6 4.2 33.2 118 120 A N T < 5S+ 0 0 111 -3,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.851 72.3 141.0 63.2 32.8 14.2 6.0 30.9 119 121 A L < - 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0 0 7 -38,-2.7 45,-0.2 -2,-0.7 2,-0.1 -0.883 28.3-145.1-129.1 101.0 16.2 -7.5 10.1 164 166 A P > - 0 0 0 0, 0.0 3,-2.1 0, 0.0 4,-0.4 -0.445 20.4-128.8 -64.5 137.2 16.6 -10.9 8.4 165 167 A L G > S+ 0 0 37 -38,-2.2 3,-1.5 1,-0.3 -37,-0.2 0.864 104.3 61.0 -67.4 -31.2 20.3 -11.5 8.7 166 168 A W G 3 S+ 0 0 28 -39,-0.6 6,-0.4 1,-0.3 -1,-0.3 0.569 103.2 52.5 -68.0 -12.0 20.7 -12.3 5.0 167 169 A A G < S+ 0 0 0 -3,-2.1 2,-0.7 40,-0.1 4,-0.5 0.431 82.4 106.6 -99.2 -7.4 19.5 -8.8 4.1 168 170 A I S < S- 0 0 17 -3,-1.5 -5,-0.0 -4,-0.4 4,-0.0 -0.706 103.4 -22.5 -87.4 115.4 22.0 -6.9 6.3 169 171 A G S S+ 0 0 66 -2,-0.7 -1,-0.2 1,-0.1 -2,-0.1 0.440 117.8 94.4 74.0 0.7 24.7 -5.1 4.4 170 172 A T S S- 0 0 83 -3,-0.1 -2,-0.1 2,-0.1 -1,-0.1 0.638 89.4-123.5 -99.3 -18.5 24.3 -7.5 1.4 171 173 A G S S+ 0 0 54 -4,-0.5 2,-1.7 1,-0.1 -4,-0.1 0.245 77.7 121.6 81.7 -7.4 22.0 -5.6 -0.9 172 174 A K - 0 0 126 -6,-0.4 -1,-0.1 -4,-0.0 3,-0.1 -0.481 48.3-172.2 -88.2 70.3 19.6 -8.6 -0.8 173 175 A T - 0 0 29 -2,-1.7 36,-0.1 36,-0.2 2,-0.1 -0.334 27.4-110.0 -64.8 141.8 16.6 -6.7 0.7 174 176 A A - 0 0 3 34,-0.4 -1,-0.1 33,-0.1 44,-0.0 -0.420 38.5-111.2 -58.5 144.2 13.6 -8.6 1.8 175 177 A T > - 0 0 60 1,-0.1 4,-3.0 -2,-0.1 5,-0.3 -0.440 27.0-108.8 -69.3 158.2 10.6 -8.0 -0.6 176 178 A P H > S+ 0 0 24 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.899 121.9 50.6 -54.4 -37.4 7.7 -6.0 0.8 177 179 A E H > S+ 0 0 118 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.905 110.6 48.0 -71.0 -37.2 5.6 -9.3 0.8 178 180 A Q H > S+ 0 0 55 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.936 115.2 44.9 -69.3 -49.4 8.3 -11.2 2.7 179 181 A A H X S+ 0 0 0 -4,-3.0 4,-3.0 1,-0.2 3,-0.4 0.954 112.2 52.5 -54.4 -47.5 8.8 -8.4 5.3 180 182 A Q H X S+ 0 0 22 -4,-2.8 4,-2.7 -5,-0.3 5,-0.2 0.872 103.3 56.2 -59.6 -40.5 5.0 -8.0 5.7 181 183 A L H X S+ 0 0 101 -4,-2.0 4,-1.2 1,-0.2 -1,-0.3 0.908 113.5 41.0 -57.3 -44.0 4.4 -11.7 6.4 182 184 A V H X S+ 0 0 4 -4,-1.4 4,-2.1 -3,-0.4 -2,-0.2 0.911 112.5 53.9 -72.7 -43.8 6.9 -11.6 9.3 183 185 A H H X S+ 0 0 0 -4,-3.0 4,-3.0 1,-0.2 5,-0.2 0.899 105.5 54.6 -58.3 -39.1 5.7 -8.2 10.6 184 186 A K H X S+ 0 0 100 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.902 109.5 47.7 -61.4 -39.9 2.1 -9.5 10.8 185 187 A E H X S+ 0 0 64 -4,-1.2 4,-2.0 -5,-0.2 -1,-0.2 0.870 110.6 51.0 -66.2 -38.7 3.4 -12.4 12.9 186 188 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.944 110.7 48.5 -63.0 -47.1 5.4 -10.1 15.2 187 189 A R H X S+ 0 0 14 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.891 109.2 54.1 -60.4 -36.6 2.3 -7.9 15.8 188 190 A K H X S+ 0 0 136 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.865 106.2 51.9 -64.6 -41.1 0.2 -11.0 16.5 189 191 A I H X S+ 0 0 14 -4,-2.0 4,-2.4 2,-0.2 5,-0.3 0.918 110.8 47.7 -57.4 -47.7 2.7 -12.1 19.2 190 192 A V H X>S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.8 0.907 111.7 50.8 -62.6 -39.8 2.5 -8.6 20.8 191 193 A K H X5S+ 0 0 106 -4,-2.5 4,-1.8 3,-0.2 -2,-0.2 0.965 112.9 46.0 -58.7 -49.4 -1.4 -8.9 20.6 192 194 A D H <5S+ 0 0 125 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.880 125.0 29.6 -57.4 -45.6 -1.3 -12.4 22.2 193 195 A T H <5S+ 0 0 65 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.738 135.6 23.3 -94.4 -25.3 1.1 -11.5 25.1 194 196 A C H <5S- 0 0 31 -4,-2.6 4,-0.2 -5,-0.3 -3,-0.2 0.593 109.0 -97.3-122.5 -19.9 0.3 -7.7 25.6 195 197 A G X< - 0 0 25 -4,-1.8 4,-2.2 -5,-0.8 5,-0.2 -0.112 33.3 -85.5 112.2 147.8 -3.1 -7.0 24.3 196 198 A E H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.874 123.3 52.0 -53.9 -42.2 -4.6 -5.6 21.0 197 199 A K H > S+ 0 0 142 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.921 112.1 47.5 -66.2 -41.3 -4.3 -1.9 21.9 198 200 A Q H > S+ 0 0 46 -4,-0.2 4,-2.1 1,-0.2 3,-0.4 0.893 110.6 51.4 -65.2 -43.2 -0.6 -2.4 22.7 199 201 A A H < S+ 0 0 2 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.871 109.8 50.0 -63.1 -36.1 -0.0 -4.4 19.5 200 202 A N H < S+ 0 0 81 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.703 113.3 47.7 -75.4 -19.7 -1.6 -1.6 17.4 201 203 A Q H < S+ 0 0 51 -4,-1.0 -2,-0.2 -3,-0.4 -199,-0.2 0.786 90.0 93.1 -87.9 -35.2 0.5 1.0 19.2 202 204 A I S < S- 0 0 0 -4,-2.1 2,-0.4 -5,-0.1 -46,-0.1 -0.397 71.9-129.7 -66.6 135.5 3.9 -0.6 18.9 203 205 A R E -g 159 0A 8 -45,-0.5 -43,-2.8 -48,-0.4 2,-0.5 -0.705 19.1-169.2 -82.3 137.7 6.2 0.3 15.9 204 206 A I E -g 160 0A 0 -2,-0.4 21,-2.7 -45,-0.2 22,-0.3 -0.975 12.1-168.4-127.1 114.3 7.7 -2.6 14.0 205 207 A L E -g 161 0A 0 -45,-3.2 -43,-2.8 -2,-0.5 2,-0.4 -0.620 14.9-134.3-103.0 157.4 10.4 -1.5 11.5 206 208 A Y E +gh 162 227A 0 20,-2.5 22,-1.6 -2,-0.2 2,-0.3 -0.866 25.4 173.4-101.9 143.1 12.1 -3.3 8.8 207 209 A G E + h 0 228A 0 -45,-2.1 22,-0.2 -2,-0.4 -40,-0.1 -0.988 29.8 104.7-143.0 156.4 15.9 -3.2 8.2 208 210 A G S S- 0 0 3 20,-0.5 -34,-0.4 -2,-0.3 -40,-0.3 0.337 101.7 -21.4 133.2 81.9 18.3 -5.1 5.8 209 211 A S S S+ 0 0 28 1,-0.2 2,-0.3 -36,-0.1 -36,-0.2 0.851 77.6 173.9 61.1 42.9 19.5 -3.0 2.8 210 212 A V + 0 0 6 18,-0.3 22,-0.4 -4,-0.1 2,-0.3 -0.598 11.0 166.9 -72.3 136.8 16.8 -0.4 2.8 211 213 A N > - 0 0 59 -2,-0.3 4,-1.6 20,-0.1 22,-0.0 -0.836 51.7 -87.7-143.8-179.4 17.8 2.3 0.2 212 214 A T T 4 S+ 0 0 67 -2,-0.3 4,-0.4 1,-0.2 -2,-0.0 0.822 122.3 51.6 -65.6 -27.3 16.2 5.2 -1.6 213 215 A E T 4 S+ 0 0 155 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.880 119.2 30.8 -76.1 -37.6 14.9 3.0 -4.4 214 216 A N T > S+ 0 0 20 1,-0.1 4,-1.5 -5,-0.1 -2,-0.2 0.572 92.7 89.2-101.3 -6.8 13.1 0.4 -2.3 215 217 A C H X S+ 0 0 2 -4,-1.6 4,-2.5 1,-0.2 5,-0.3 0.895 84.1 53.9 -63.3 -40.3 12.0 2.3 0.9 216 218 A S H > S+ 0 0 62 -4,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.918 108.2 49.9 -65.2 -41.7 8.5 3.5 -0.3 217 219 A S H 4 S+ 0 0 65 -4,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.844 113.1 47.8 -66.3 -31.3 7.4 -0.0 -1.3 218 220 A L H >< S+ 0 0 1 -4,-1.5 3,-2.0 1,-0.2 -2,-0.2 0.965 111.1 47.5 -68.4 -54.6 8.4 -1.4 2.0 219 221 A I H 3< S+ 0 0 7 -4,-2.5 -2,-0.2 1,-0.3 5,-0.2 0.725 99.1 70.2 -66.0 -20.2 6.8 1.3 4.2 220 222 A Q T 3< S+ 0 0 126 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.735 76.8 104.4 -66.1 -18.8 3.5 1.0 2.2 221 223 A Q S X S- 0 0 47 -3,-2.0 3,-1.3 -4,-0.3 -44,-0.0 -0.353 82.5-121.0 -67.9 144.2 3.0 -2.4 3.8 222 224 A E T 3 S+ 0 0 156 1,-0.3 -1,-0.1 3,-0.0 -3,-0.0 0.818 106.5 33.4 -55.9 -39.5 0.4 -2.5 6.6 223 225 A D T 3 S+ 0 0 26 -20,-0.0 2,-0.6 2,-0.0 -1,-0.3 0.253 94.1 95.8-107.1 12.3 2.6 -3.7 9.4 224 226 A I < + 0 0 0 -3,-1.3 -19,-0.2 -6,-0.2 3,-0.1 -0.923 46.4 178.0-107.0 116.3 5.9 -2.0 8.4 225 227 A D - 0 0 1 -21,-2.7 -221,-1.8 -2,-0.6 2,-0.3 0.208 55.8 -53.4-110.5 13.0 6.2 1.3 10.4 226 228 A G E -b 4 0A 0 -22,-0.3 -20,-2.5 -223,-0.2 2,-0.3 -0.969 63.8 -83.6 142.6-155.9 9.6 2.6 9.2 227 229 A F E -bh 5 206A 0 -223,-1.6 -221,-2.5 -2,-0.3 2,-0.5 -0.969 3.7-139.0-151.2 151.5 13.2 1.4 9.1 228 230 A L E -bh 6 207A 2 -22,-1.6 -20,-0.5 -2,-0.3 2,-0.5 -0.992 38.9-165.5-112.1 123.6 16.6 0.8 10.7 229 231 A V E +b 7 0A 0 -223,-2.9 -221,-3.3 -2,-0.5 -22,-0.1 -0.929 19.7 167.8-121.0 123.6 19.0 1.9 8.0 230 232 A G S > S+ 0 0 17 -2,-0.5 3,-2.1 -223,-0.2 4,-0.4 0.773 72.6 21.4 -98.5 -88.8 22.7 1.1 7.9 231 233 A N G > S+ 0 0 112 1,-0.3 3,-1.7 2,-0.2 4,-0.1 0.861 124.0 51.8 -48.5 -48.5 24.7 1.6 4.7 232 234 A A G > S+ 0 0 6 -22,-0.4 3,-0.9 1,-0.3 -1,-0.3 0.659 98.6 66.9 -68.5 -15.9 22.3 4.1 3.1 233 235 A S G < S+ 0 0 0 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.550 88.0 66.6 -85.3 -3.0 22.3 6.3 6.3 234 236 A L G < S+ 0 0 61 -3,-1.7 2,-0.3 -4,-0.4 -1,-0.2 0.437 92.7 79.2 -89.3 -0.5 26.0 7.2 5.8 235 237 A K S X S- 0 0 105 -3,-0.9 3,-2.3 -4,-0.1 4,-0.2 -0.820 84.8-125.7-113.4 146.3 25.0 9.1 2.6 236 238 A E T > S+ 0 0 106 -2,-0.3 3,-1.5 1,-0.3 4,-0.1 0.807 108.2 70.5 -59.7 -27.3 23.4 12.6 2.3 237 239 A S T >> + 0 0 50 1,-0.2 3,-2.6 2,-0.1 4,-0.7 0.640 68.0 94.8 -68.9 -5.7 20.7 10.9 0.2 238 240 A F H X> + 0 0 0 -3,-2.3 4,-1.7 1,-0.3 3,-1.1 0.840 68.9 74.6 -49.4 -30.9 19.4 9.3 3.4 239 241 A V H <> S+ 0 0 23 -3,-1.5 4,-2.5 1,-0.3 -1,-0.3 0.757 89.7 57.7 -53.1 -32.0 17.0 12.3 3.5 240 242 A D H <> S+ 0 0 66 -3,-2.6 4,-1.1 2,-0.2 -1,-0.3 0.796 101.4 53.3 -74.6 -29.4 15.0 10.6 0.7 241 243 A I H XX S+ 0 0 0 -3,-1.1 4,-0.6 -4,-0.7 3,-0.5 0.933 109.8 48.7 -63.1 -44.5 14.5 7.5 2.9 242 244 A I H >< S+ 0 0 0 -4,-1.7 3,-2.2 1,-0.2 4,-0.2 0.958 107.0 57.9 -55.5 -45.0 13.1 9.9 5.6 243 245 A K H >< S+ 0 0 105 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.805 94.5 63.5 -56.9 -33.4 10.9 11.5 2.9 244 246 A S H << S+ 0 0 24 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.748 105.4 47.2 -62.6 -21.0 9.3 8.1 2.2 245 247 A A T << 0 0 7 -3,-2.2 -1,-0.3 -4,-0.6 -242,-0.2 0.313 360.0 360.0 -97.4 3.3 8.0 8.1 5.8 246 248 A M < 0 0 136 -3,-1.7 -1,-0.2 -4,-0.2 -2,-0.2 0.622 360.0 360.0 -95.2 360.0 6.6 11.6 5.6