==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 02-DEC-10 3PSV . COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR M.SAMANTA,M.R.N.MURTHY,H.BALARAM,P.BALARAM . 487 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20040.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 343 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 14.6 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 . 37 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 32.0 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 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 1 5 2 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 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 0 120 0, 0.0 2,-0.4 0, 0.0 199,-0.1 0.000 360.0 360.0 360.0 138.0 13.0 -34.1 3.7 2 4 A K - 0 0 72 197,-0.2 33,-0.1 1,-0.1 32,-0.0 -0.668 360.0-116.8 -77.1 125.2 13.4 -30.3 3.2 3 5 A Y E -a 35 0A 85 31,-0.5 33,-2.5 -2,-0.4 2,-0.4 -0.246 27.1-156.2 -61.8 155.3 15.3 -28.7 6.1 4 6 A F E -ab 36 224A 0 219,-1.9 221,-1.2 31,-0.2 2,-0.5 -0.930 11.8-176.5-145.7 106.1 13.4 -26.1 8.1 5 7 A V E -ab 37 225A 0 31,-2.8 33,-2.3 -2,-0.4 2,-0.4 -0.943 13.3-172.3-111.2 122.5 15.0 -23.4 10.1 6 8 A A E -ab 38 226A 0 219,-2.6 221,-3.0 -2,-0.5 2,-0.6 -0.926 18.7-147.9-123.6 140.0 12.7 -21.2 12.2 7 9 A A E -ab 39 227A 0 31,-3.1 33,-2.9 -2,-0.4 2,-0.9 -0.918 9.0-169.4-105.8 111.2 13.1 -18.0 14.2 8 10 A N E -a 40 0A 2 219,-2.7 223,-0.2 -2,-0.6 224,-0.1 -0.864 5.2-179.2 -98.5 99.3 10.9 -17.7 17.3 9 11 A W - 0 0 2 31,-1.5 306,-0.1 -2,-0.9 -1,-0.1 0.625 19.3-168.5 -73.4 -12.2 11.4 -14.1 18.4 10 12 A K - 0 0 36 30,-0.4 2,-1.4 1,-0.2 -1,-0.2 -0.228 62.5 -20.5 54.1-145.8 8.9 -14.6 21.3 11 13 A C B S+I 315 0B 0 304,-2.1 304,-2.6 -3,-0.1 2,-0.3 -0.564 110.9 111.5 -92.1 74.5 8.0 -11.3 23.0 12 14 A N + 0 0 31 -2,-1.4 30,-0.4 302,-0.2 2,-0.1 -0.999 35.1 62.4-147.2 144.3 10.9 -9.3 21.7 13 15 A G - 0 0 16 -2,-0.3 2,-0.3 28,-0.1 3,-0.0 -0.280 41.9-134.1 127.7 152.7 11.7 -6.4 19.4 14 16 A T > - 0 0 51 -2,-0.1 4,-2.5 1,-0.1 5,-0.2 -0.859 40.0-105.7-123.8 166.2 11.3 -2.8 18.4 15 17 A L H > S+ 0 0 50 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 0.905 124.0 48.2 -56.3 -40.1 10.6 -1.4 15.0 16 18 A E H > S+ 0 0 136 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.894 110.6 48.5 -68.4 -43.0 14.3 -0.3 14.9 17 19 A S H > S+ 0 0 54 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.895 112.2 49.5 -67.8 -38.2 15.7 -3.6 16.0 18 20 A I H X S+ 0 0 3 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.894 108.3 54.0 -64.6 -41.0 13.6 -5.5 13.5 19 21 A K H X S+ 0 0 66 -4,-1.9 4,-1.5 -5,-0.2 -2,-0.2 0.926 113.4 42.4 -57.6 -47.4 14.8 -3.1 10.7 20 22 A S H X S+ 0 0 67 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.910 117.7 45.6 -66.9 -43.5 18.4 -3.8 11.5 21 23 A L H X S+ 0 0 15 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.909 111.1 50.1 -70.2 -44.8 17.9 -7.6 12.0 22 24 A T H X S+ 0 0 2 -4,-3.0 4,-2.8 1,-0.2 32,-0.2 0.873 108.2 55.3 -62.0 -38.8 15.8 -8.2 8.8 23 25 A N H X S+ 0 0 103 -4,-1.5 4,-0.7 -5,-0.3 -1,-0.2 0.914 109.9 44.9 -59.2 -45.5 18.4 -6.2 6.8 24 26 A S H >< S+ 0 0 14 -4,-1.6 3,-0.7 1,-0.2 4,-0.3 0.899 112.5 52.8 -65.9 -39.6 21.2 -8.5 8.0 25 27 A F H >< S+ 0 0 0 -4,-2.5 3,-2.0 1,-0.2 -2,-0.2 0.922 102.4 58.9 -57.8 -47.4 18.9 -11.6 7.4 26 28 A N H 3< S+ 0 0 22 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.716 91.6 70.7 -56.5 -24.7 18.3 -10.4 3.8 27 29 A N T << S+ 0 0 127 -4,-0.7 2,-0.5 -3,-0.7 -1,-0.3 0.710 77.2 94.8 -67.2 -20.3 22.1 -10.6 3.1 28 30 A L < - 0 0 16 -3,-2.0 2,-1.0 -4,-0.3 -3,-0.0 -0.648 68.7-149.2 -79.5 120.3 22.0 -14.4 3.2 29 31 A D + 0 0 140 -2,-0.5 2,-0.3 2,-0.0 -2,-0.1 -0.777 35.2 150.9 -92.3 97.8 21.6 -15.8 -0.3 30 32 A F - 0 0 11 -2,-1.0 26,-0.0 214,-0.0 211,-0.0 -0.904 47.5-115.6-125.6 160.1 19.6 -19.1 0.1 31 33 A D >> - 0 0 70 -2,-0.3 3,-1.8 1,-0.1 4,-1.6 -0.834 16.4-162.6 -98.0 109.2 17.3 -21.0 -2.2 32 34 A P T 34 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.625 89.1 64.9 -68.3 -11.8 13.7 -21.2 -0.7 33 35 A S T 34 S+ 0 0 84 1,-0.1 3,-0.1 3,-0.1 -2,-0.0 0.633 113.1 33.3 -79.6 -14.1 12.9 -24.1 -3.1 34 36 A K T <4 S+ 0 0 154 -3,-1.8 -31,-0.5 1,-0.3 2,-0.3 0.626 126.7 31.0-112.4 -22.6 15.5 -26.2 -1.3 35 37 A L E < -a 3 0A 8 -4,-1.6 2,-0.5 -33,-0.1 -1,-0.3 -1.000 66.9-139.2-143.1 135.7 15.3 -24.9 2.3 36 38 A D E +a 4 0A 18 -33,-2.5 -31,-2.8 -2,-0.3 2,-0.4 -0.852 20.6 179.7 -94.7 126.8 12.4 -23.5 4.4 37 39 A V E -a 5 0A 0 -2,-0.5 21,-3.0 19,-0.5 2,-0.4 -0.994 7.2-175.1-127.1 123.5 13.3 -20.5 6.6 38 40 A V E -ac 6 58A 0 -33,-2.3 -31,-3.1 -2,-0.4 2,-0.4 -0.963 13.2-158.3-126.8 133.4 10.5 -19.0 8.7 39 41 A V E -ac 7 59A 0 19,-2.4 21,-1.9 -2,-0.4 -31,-0.2 -0.938 3.5-162.3-110.4 133.2 10.5 -16.0 11.0 40 42 A F E +a 8 0A 0 -33,-2.9 -31,-1.5 -2,-0.4 -30,-0.4 -0.815 17.3 177.9-116.2 89.1 7.9 -15.7 13.7 41 43 A P - 0 0 0 0, 0.0 21,-0.5 0, 0.0 5,-0.1 -0.350 42.9 -78.2 -81.4 168.9 7.6 -12.0 14.9 42 44 A V >> - 0 0 1 -30,-0.4 3,-1.8 19,-0.1 4,-0.6 -0.371 50.8-108.5 -57.9 143.9 5.2 -10.6 17.5 43 45 A S G >4 S+ 0 0 21 1,-0.3 3,-1.5 2,-0.2 4,-0.4 0.875 119.7 47.4 -46.6 -51.3 1.7 -10.2 16.1 44 46 A V G 34 S+ 0 0 15 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.617 112.3 52.3 -70.1 -13.1 1.8 -6.4 16.0 45 47 A H G <> S+ 0 0 0 -3,-1.8 4,-2.9 1,-0.1 -1,-0.3 0.451 84.2 93.8 -94.6 -6.1 5.3 -6.6 14.4 46 48 A Y H S+ 0 0 42 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.948 115.8 47.0 -62.7 -48.8 3.3 -6.4 8.9 48 50 A H H > S+ 0 0 51 -4,-0.3 4,-1.5 1,-0.2 -2,-0.2 0.930 115.9 45.0 -53.7 -52.6 6.6 -4.6 9.6 49 51 A T H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.905 112.8 50.6 -61.8 -44.9 8.6 -7.8 9.5 50 52 A R H < S+ 0 0 62 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.873 110.9 48.2 -62.8 -39.9 6.9 -9.2 6.4 51 53 A K H < S+ 0 0 137 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.796 115.8 44.1 -72.1 -28.4 7.4 -6.0 4.4 52 54 A L H < S+ 0 0 58 -4,-1.5 2,-0.3 -5,-0.2 -2,-0.2 0.836 99.0 79.8 -86.5 -36.2 11.1 -5.8 5.4 53 55 A L S < S- 0 0 7 -4,-2.4 -30,-0.1 -5,-0.2 -31,-0.0 -0.564 85.7-116.8 -75.8 132.7 12.0 -9.5 4.8 54 56 A Q > - 0 0 97 -2,-0.3 3,-2.2 -32,-0.2 -1,-0.1 -0.346 32.7-108.4 -60.7 149.4 12.7 -10.7 1.3 55 57 A S T 3 S+ 0 0 114 1,-0.3 -1,-0.1 -4,-0.1 4,-0.1 0.603 112.0 79.1 -66.7 -14.1 10.1 -13.3 0.2 56 58 A K T 3 S+ 0 0 26 2,-0.1 2,-0.6 -30,-0.0 -19,-0.5 0.810 85.8 74.5 -58.1 -30.7 12.7 -16.1 0.4 57 59 A F S < S- 0 0 0 -3,-2.2 -19,-0.2 -21,-0.1 2,-0.2 -0.785 81.7-146.7 -84.0 119.8 11.9 -15.9 4.2 58 60 A S E -c 38 0A 15 -21,-3.0 -19,-2.4 -2,-0.6 2,-0.3 -0.495 16.4-151.1 -76.0 155.8 8.6 -17.4 5.1 59 61 A T E +c 39 0A 2 -21,-0.2 29,-1.2 -2,-0.2 28,-0.9 -0.937 20.2 161.1-132.5 155.3 6.7 -15.7 7.9 60 62 A G E -d 88 0A 0 -21,-1.9 2,-0.3 -2,-0.3 29,-0.2 -0.915 33.5 -98.9-155.6-180.0 4.2 -16.8 10.6 61 63 A I E -d 89 0A 4 27,-2.2 29,-1.7 -2,-0.3 -19,-0.1 -0.815 23.7-127.2-113.5 158.8 2.6 -15.9 13.9 62 64 A Q S S+ 0 0 7 -21,-0.5 2,-0.3 -2,-0.3 31,-0.2 0.458 88.7 10.4 -84.3 -4.8 3.5 -17.3 17.4 63 65 A N - 0 0 21 256,-0.1 2,-0.3 28,-0.1 28,-0.1 -0.959 60.6-159.4-166.9 154.1 -0.1 -18.4 18.3 64 66 A V - 0 0 1 -2,-0.3 13,-0.2 26,-0.2 2,-0.1 -0.963 31.4 -98.0-140.2 155.3 -3.5 -18.8 16.7 65 67 A S - 0 0 0 11,-2.7 13,-0.3 -2,-0.3 48,-0.1 -0.414 10.8-144.8 -72.4 148.5 -7.0 -19.0 18.2 66 68 A K S S+ 0 0 46 -2,-0.1 2,-0.3 11,-0.1 -1,-0.1 0.530 86.8 68.3 -81.6 -8.3 -8.8 -22.3 18.9 67 69 A F S S- 0 0 37 1,-0.1 11,-0.4 9,-0.1 -2,-0.1 -0.739 79.7-128.4-108.1 157.6 -12.0 -20.4 17.8 68 70 A G - 0 0 32 -2,-0.3 -1,-0.1 1,-0.2 188,-0.1 0.053 61.0 -43.5 -77.6-161.8 -13.2 -19.0 14.5 69 71 A N S S+ 0 0 74 2,-0.1 2,-0.3 7,-0.0 -1,-0.2 -0.352 96.0 68.9 -65.5 149.0 -14.4 -15.4 14.1 70 72 A G B S-J 256 0C 18 186,-2.2 2,-2.3 184,-0.1 186,-1.7 -0.978 92.2 -2.7 143.9-150.1 -16.7 -13.9 16.7 71 73 A S S S+ 0 0 42 -2,-0.3 2,-0.1 184,-0.2 184,-0.1 -0.437 81.0 120.0 -83.0 72.9 -16.6 -12.8 20.3 72 74 A Y > - 0 0 49 -2,-2.3 3,-2.3 3,-0.1 -1,-0.1 -0.590 50.9-157.9-133.3 67.5 -13.1 -13.7 21.2 73 75 A T T 3 S+ 0 0 0 1,-0.3 3,-0.1 -2,-0.1 -2,-0.1 -0.202 76.6 17.3 -52.8 130.1 -11.5 -10.4 22.2 74 76 A G T 3 S+ 0 0 24 1,-0.3 -1,-0.3 234,-0.1 2,-0.2 0.292 101.3 116.2 90.5 -8.2 -7.7 -10.4 21.9 75 77 A E < - 0 0 8 -3,-2.3 2,-0.5 232,-0.1 -1,-0.3 -0.556 55.9-144.0 -95.7 157.7 -7.6 -13.5 19.6 76 78 A V - 0 0 15 -2,-0.2 -11,-2.7 -3,-0.1 -9,-0.1 -0.969 22.6-145.0-118.2 111.8 -6.4 -14.0 16.0 77 79 A S > - 0 0 0 -2,-0.5 4,-1.9 -13,-0.2 3,-0.2 -0.335 21.0-119.0 -73.1 156.4 -8.5 -16.6 14.1 78 80 A A H > S+ 0 0 0 -11,-0.4 4,-2.2 -13,-0.3 5,-0.1 0.836 116.4 57.2 -59.3 -34.3 -7.0 -19.0 11.5 79 81 A E H > S+ 0 0 49 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.841 105.8 48.7 -67.4 -33.9 -9.4 -17.3 8.9 80 82 A I H > S+ 0 0 1 -3,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.896 111.5 49.9 -69.7 -41.0 -7.9 -13.9 9.7 81 83 A A H <>S+ 0 0 0 -4,-1.9 5,-3.1 2,-0.2 -2,-0.2 0.883 111.6 48.6 -63.3 -41.1 -4.4 -15.3 9.3 82 84 A K H ><5S+ 0 0 97 -4,-2.2 3,-2.0 3,-0.2 -2,-0.2 0.931 108.4 53.1 -63.3 -48.5 -5.4 -16.9 6.0 83 85 A D H 3<5S+ 0 0 56 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.812 111.1 47.7 -56.4 -32.9 -6.9 -13.6 4.7 84 86 A L T 3<5S- 0 0 29 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.349 114.7-118.0 -89.4 5.2 -3.5 -11.9 5.5 85 87 A N T < 5 + 0 0 140 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.812 51.9 167.1 55.8 33.3 -1.5 -14.7 3.8 86 88 A I < - 0 0 2 -5,-3.1 -1,-0.2 1,-0.2 -26,-0.1 -0.720 18.7-164.3 -74.4 117.6 0.2 -15.6 7.1 87 89 A E + 0 0 68 -28,-0.9 33,-2.7 -2,-0.6 2,-0.3 0.860 57.4 33.7 -80.2 -38.9 1.8 -18.9 6.1 88 90 A Y E -de 60 120A 3 -29,-1.2 -27,-2.2 31,-0.2 2,-0.3 -0.849 54.1-166.0-124.0 153.4 2.7 -20.5 9.4 89 91 A V E -de 61 121A 0 31,-1.8 33,-3.4 -2,-0.3 2,-0.5 -0.986 18.4-136.1-130.4 145.2 1.4 -20.7 13.0 90 92 A I E - e 0 122A 0 -29,-1.7 2,-0.4 -2,-0.3 -26,-0.2 -0.870 26.5-171.4 -94.1 134.3 3.2 -21.9 16.2 91 93 A I E + e 0 123A 1 31,-2.7 33,-3.0 -2,-0.5 -28,-0.1 -0.995 58.2 5.0-129.8 133.9 1.0 -24.2 18.3 92 94 A G S S+ 0 0 1 -2,-0.4 -1,-0.1 31,-0.2 5,-0.1 0.653 72.7 175.1 76.5 18.9 1.6 -25.5 21.8 93 95 A H >> - 0 0 9 -31,-0.2 4,-1.9 1,-0.1 3,-1.3 -0.254 43.4-113.3 -54.5 138.6 4.9 -23.7 22.6 94 96 A F H 3> S+ 0 0 53 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.850 114.2 61.0 -39.5 -45.8 6.1 -24.3 26.1 95 97 A D H 3> S+ 0 0 8 1,-0.2 4,-2.6 2,-0.2 5,-0.4 0.864 108.6 43.4 -54.9 -38.9 5.5 -20.6 27.1 96 98 A R H <> S+ 0 0 9 -3,-1.3 6,-1.9 2,-0.2 4,-1.1 0.845 114.3 48.7 -79.9 -34.8 1.8 -20.9 26.4 97 99 A R H < S+ 0 0 44 -4,-1.9 4,-0.3 4,-0.2 -2,-0.2 0.879 119.8 40.6 -66.7 -38.4 1.4 -24.3 28.1 98 100 A K H < S+ 0 0 116 -4,-2.6 3,-0.2 -5,-0.2 -2,-0.2 0.945 130.3 20.8 -76.9 -52.7 3.3 -22.9 31.1 99 101 A Y H < S+ 0 0 75 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.1 0.727 128.4 41.4 -94.9 -24.0 1.9 -19.4 31.5 100 102 A F S < S- 0 0 40 -4,-1.1 -1,-0.2 -5,-0.4 -3,-0.1 0.076 100.4-117.6-120.5 24.5 -1.4 -19.5 29.6 101 103 A H + 0 0 97 -4,-0.3 2,-0.3 -3,-0.2 -4,-0.2 0.683 47.6 174.0 53.6 26.1 -2.9 -22.9 30.7 102 104 A E - 0 0 17 -6,-1.9 -1,-0.2 -9,-0.1 2,-0.1 -0.498 11.9-162.7 -70.9 126.9 -2.8 -24.3 27.1 103 105 A T > - 0 0 70 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.435 36.1 -99.9-103.1 174.5 -3.8 -27.9 27.1 104 106 A D H > S+ 0 0 42 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.833 125.8 55.3 -61.6 -34.6 -3.5 -30.8 24.6 105 107 A E H > S+ 0 0 61 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.879 105.5 50.4 -64.4 -42.2 -7.1 -30.2 23.8 106 108 A D H > S+ 0 0 18 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.914 109.9 52.0 -59.8 -44.9 -6.3 -26.5 22.9 107 109 A V H X S+ 0 0 1 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.908 109.9 47.7 -58.0 -47.7 -3.4 -27.8 20.7 108 110 A R H X S+ 0 0 76 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.929 113.5 47.2 -60.3 -47.9 -5.7 -30.1 18.8 109 111 A E H X S+ 0 0 92 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.876 111.7 50.4 -63.7 -40.5 -8.4 -27.5 18.3 110 112 A K H X S+ 0 0 6 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.882 111.9 48.3 -64.7 -40.1 -5.9 -24.9 17.1 111 113 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.919 110.2 50.7 -65.7 -45.2 -4.4 -27.4 14.7 112 114 A Q H X S+ 0 0 104 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.923 113.3 46.3 -58.4 -45.8 -7.9 -28.3 13.3 113 115 A A H X S+ 0 0 15 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.910 113.2 49.8 -61.7 -45.1 -8.6 -24.6 12.8 114 116 A S H <>S+ 0 0 0 -4,-2.3 5,-2.6 2,-0.2 3,-0.4 0.934 112.6 45.2 -60.8 -49.6 -5.3 -24.0 11.2 115 117 A L H ><5S+ 0 0 28 -4,-2.9 3,-1.9 1,-0.2 -1,-0.2 0.892 108.3 57.2 -64.6 -41.0 -5.5 -26.9 8.7 116 118 A K H 3<5S+ 0 0 161 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.832 110.0 46.8 -54.9 -34.3 -9.1 -26.0 7.8 117 119 A N T 3<5S- 0 0 14 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.077 118.9-110.3-100.9 21.5 -7.8 -22.5 6.8 118 120 A N T < 5 + 0 0 121 -3,-1.9 2,-0.2 1,-0.2 -3,-0.2 0.720 69.0 144.8 59.4 27.0 -4.8 -23.9 4.8 119 121 A L < - 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