==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 12-APR-01 1IF2 . COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MEXICANA; . AUTHOR I.KURSULA,S.PARTANEN,A.-M.LAMBEIR,D.M.ANTONOV,K.AUGUSTYNS, . 249 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11216.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 14.9 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 . 20 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 31.7 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 4 1 0 0 0 0 0 3 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 2 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 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 2 A A 0 0 154 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.1 34.6 4.0 16.4 2 3 A K - 0 0 68 1,-0.1 202,-0.1 225,-0.0 204,-0.1 -0.579 360.0-114.7 -76.4 152.9 31.0 3.3 15.6 3 4 A P - 0 0 30 0, 0.0 -1,-0.1 0, 0.0 201,-0.1 -0.164 58.1 -60.6 -65.9 177.6 29.5 4.4 12.3 4 5 A Q - 0 0 57 200,-0.1 32,-0.1 1,-0.1 224,-0.0 -0.333 63.0-127.9 -65.5 127.0 26.8 7.2 12.3 5 6 A P - 0 0 10 0, 0.0 32,-2.5 0, 0.0 2,-0.4 -0.306 15.5-145.8 -73.9 160.7 23.8 5.9 14.3 6 7 A I E -ab 37 229A 0 222,-1.8 224,-1.8 30,-0.2 2,-0.5 -0.992 9.6-165.7-126.7 138.1 20.3 5.9 13.0 7 8 A A E -ab 38 230A 0 30,-1.9 32,-2.2 -2,-0.4 2,-0.5 -0.973 21.4-171.6-119.7 108.2 17.1 6.5 15.0 8 9 A A E -ab 39 231A 1 222,-3.1 224,-2.9 -2,-0.5 2,-0.6 -0.907 14.6-155.3-113.2 130.2 14.2 5.4 12.8 9 10 A A E -ab 40 232A 0 30,-3.4 32,-3.1 -2,-0.5 2,-0.7 -0.906 6.2-169.1 -99.7 117.6 10.5 5.9 13.6 10 11 A N E -a 41 0A 7 222,-2.8 226,-0.2 -2,-0.6 227,-0.1 -0.918 3.8-174.2-106.5 104.9 8.2 3.4 11.8 11 12 A W - 0 0 3 30,-2.4 3,-0.3 -2,-0.7 -1,-0.1 0.536 19.0-166.2 -77.0 -2.3 4.6 4.7 12.3 12 13 A K - 0 0 40 29,-0.3 2,-0.9 1,-0.2 -1,-0.2 -0.251 62.4 -23.7 51.5-138.0 3.2 1.5 10.7 13 14 A C S S+ 0 0 117 30,-0.1 2,-0.3 29,-0.1 -1,-0.2 -0.621 111.6 105.2-105.9 68.9 -0.5 2.0 9.9 14 15 A N + 0 0 78 -2,-0.9 29,-0.4 -3,-0.3 2,-0.1 -0.977 34.8 73.3-142.9 160.6 -1.3 4.8 12.4 15 16 A G - 0 0 36 -2,-0.3 2,-0.3 27,-0.1 3,-0.0 -0.228 41.6-137.2 118.8 150.3 -2.0 8.5 12.5 16 17 A T > - 0 0 80 -2,-0.1 4,-2.8 1,-0.1 5,-0.3 -0.910 37.7-107.1-128.0 167.8 -4.5 11.2 11.8 17 18 A T H > S+ 0 0 88 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.894 121.0 49.5 -62.2 -42.3 -3.6 14.6 10.3 18 19 A A H > S+ 0 0 55 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.901 113.4 43.7 -61.8 -47.4 -4.2 16.2 13.7 19 20 A S H > S+ 0 0 54 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.899 114.7 50.0 -71.7 -32.3 -2.0 13.8 15.6 20 21 A I H X S+ 0 0 5 -4,-2.8 4,-2.6 2,-0.2 5,-0.3 0.909 107.3 54.1 -71.3 -39.8 0.8 13.9 13.0 21 22 A E H X S+ 0 0 72 -4,-2.3 4,-1.7 -5,-0.3 -2,-0.2 0.963 111.7 45.3 -59.3 -45.3 0.8 17.7 12.9 22 23 A K H X S+ 0 0 149 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.913 114.2 47.1 -61.9 -48.2 1.3 17.8 16.7 23 24 A L H X S+ 0 0 18 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.888 109.4 53.3 -64.3 -39.2 4.0 15.1 16.8 24 25 A V H X S+ 0 0 3 -4,-2.6 4,-2.5 2,-0.2 31,-0.3 0.882 106.8 53.1 -63.7 -35.9 6.0 16.6 13.9 25 26 A Q H X S+ 0 0 112 -4,-1.7 4,-1.9 -5,-0.3 -1,-0.2 0.920 107.1 52.5 -65.0 -37.2 6.1 20.0 15.8 26 27 A V H X S+ 0 0 37 -4,-1.7 4,-0.6 1,-0.2 -2,-0.2 0.928 111.5 46.3 -61.7 -42.6 7.5 18.2 18.8 27 28 A F H >< S+ 0 0 2 -4,-2.3 3,-0.6 1,-0.2 -1,-0.2 0.880 110.7 53.1 -68.4 -40.6 10.2 16.7 16.6 28 29 A N H 3< S+ 0 0 46 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.805 108.2 49.4 -60.3 -36.3 10.9 20.1 15.0 29 30 A E H 3< S+ 0 0 158 -4,-1.9 2,-0.8 -5,-0.2 -1,-0.2 0.517 89.1 94.1 -85.0 -10.4 11.4 21.8 18.4 30 31 A H S << S- 0 0 23 -4,-0.6 2,-0.5 -3,-0.6 -1,-0.0 -0.805 70.2-147.1 -83.3 114.2 13.8 19.2 19.6 31 32 A T - 0 0 122 -2,-0.8 2,-0.6 25,-0.0 -2,-0.1 -0.693 7.7-154.7 -84.1 124.3 17.4 20.3 18.9 32 33 A I - 0 0 13 -2,-0.5 4,-0.1 1,-0.1 -2,-0.0 -0.874 12.9-177.8-106.6 122.2 19.7 17.4 18.2 33 34 A S + 0 0 92 -2,-0.6 2,-0.2 2,-0.1 -1,-0.1 0.291 56.5 65.6-106.9 11.3 23.3 18.2 18.9 34 35 A H S S- 0 0 29 2,-0.0 2,-0.8 215,-0.0 215,-0.1 -0.717 93.1 -88.5-125.6 170.7 25.1 15.0 17.8 35 36 A D + 0 0 101 -2,-0.2 2,-0.3 213,-0.1 -2,-0.1 -0.754 68.3 133.6 -80.8 107.8 25.7 13.3 14.5 36 37 A V - 0 0 4 -2,-0.8 2,-0.6 -32,-0.1 -30,-0.2 -0.977 51.4-130.8-149.5 145.8 22.7 10.9 14.0 37 38 A Q E -a 6 0A 40 -32,-2.5 -30,-1.9 -2,-0.3 2,-0.3 -0.956 24.7-158.7 -98.5 119.8 20.4 10.3 11.0 38 39 A C E -ac 7 59A 0 20,-3.0 22,-1.9 -2,-0.6 2,-0.4 -0.736 7.7-166.9 -97.0 144.6 16.8 10.4 12.1 39 40 A V E -ac 8 60A 1 -32,-2.2 -30,-3.4 -2,-0.3 2,-0.5 -1.000 8.6-166.7-133.1 132.8 14.2 8.7 9.9 40 41 A V E -ac 9 61A 2 20,-2.1 22,-2.7 -2,-0.4 -30,-0.2 -0.984 1.7-169.9-121.4 131.5 10.4 8.9 9.9 41 42 A A E +a 10 0A 0 -32,-3.1 -30,-2.4 -2,-0.5 -29,-0.3 -0.889 13.8 173.0-119.9 100.7 8.3 6.4 8.0 42 43 A P - 0 0 0 0, 0.0 22,-0.4 0, 0.0 -30,-0.1 -0.484 44.4 -77.5 -94.0 173.5 4.6 7.4 7.9 43 44 A T >> - 0 0 26 -29,-0.4 3,-1.5 -2,-0.2 4,-0.6 -0.294 51.1-103.3 -64.2 161.8 1.9 5.7 5.8 44 45 A F G >4 S+ 0 0 73 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.840 120.0 55.9 -57.8 -38.0 1.9 6.5 2.1 45 46 A V G 34 S+ 0 0 119 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.690 107.5 50.3 -70.9 -16.8 -1.0 8.9 2.4 46 47 A H G <> S+ 0 0 24 -3,-1.5 4,-2.6 1,-0.1 5,-0.3 0.410 81.4 93.6 -96.3 -4.0 0.8 11.0 5.0 47 48 A I H S+ 0 0 74 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.904 111.7 49.7 -59.1 -42.2 3.1 14.7 1.6 49 50 A L H > S+ 0 0 35 -4,-0.3 4,-1.7 2,-0.2 5,-0.2 0.959 113.2 45.9 -61.6 -45.6 1.9 16.1 4.9 50 51 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.922 110.5 54.1 -65.3 -38.7 5.1 15.1 6.7 51 52 A Q H < S+ 0 0 73 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.871 110.1 48.1 -60.7 -37.3 7.2 16.5 3.8 52 53 A A H < S+ 0 0 62 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.795 123.2 29.3 -76.2 -28.3 5.4 19.9 4.2 53 54 A K H < S+ 0 0 91 -4,-1.7 2,-0.5 -3,-0.1 -2,-0.2 0.626 91.4 94.3-105.6 -25.2 5.7 20.2 8.0 54 55 A L < + 0 0 25 -4,-2.5 -29,-0.1 -5,-0.2 -30,-0.0 -0.695 36.6 156.9 -77.1 122.4 8.9 18.4 9.1 55 56 A R + 0 0 186 -2,-0.5 -1,-0.2 -31,-0.3 -30,-0.0 0.475 26.3 120.6-122.6 -14.2 11.8 20.9 9.2 56 57 A N > - 0 0 15 1,-0.2 3,-1.9 2,-0.1 -28,-0.1 -0.377 57.8-143.6 -58.1 118.9 14.3 19.3 11.6 57 58 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.2 0, 0.0 -29,-0.0 0.668 92.7 65.0 -64.9 -16.4 17.5 19.0 9.5 58 59 A K T 3 S+ 0 0 65 -21,-0.1 -20,-3.0 2,-0.0 2,-0.3 0.493 91.2 87.9 -82.5 -1.5 18.6 15.7 11.0 59 60 A Y E < -c 38 0A 18 -3,-1.9 2,-0.3 -22,-0.2 -20,-0.2 -0.791 48.6-178.2-103.1 149.8 15.5 13.9 9.6 60 61 A V E -c 39 0A 33 -22,-1.9 -20,-2.1 -2,-0.3 2,-0.4 -0.866 28.1-120.7-129.1 161.4 14.8 12.1 6.3 61 62 A I E -c 40 0A 27 -2,-0.3 27,-0.5 25,-0.2 28,-0.5 -0.858 27.2-168.9-106.0 141.9 11.4 10.5 5.3 62 63 A S - 0 0 0 -22,-2.7 28,-0.3 -2,-0.4 2,-0.2 -0.925 20.5-125.1-126.1 151.3 11.1 6.9 4.4 63 64 A A B -d 90 0A 0 26,-2.1 28,-2.1 -2,-0.3 -20,-0.1 -0.611 18.0-134.9 -85.1 156.7 8.3 4.8 2.8 64 65 A Q S S- 0 0 42 -22,-0.4 2,-0.3 -2,-0.2 30,-0.2 0.562 81.2 -13.7 -86.6 -10.1 7.2 1.7 4.9 65 66 A N - 0 0 6 27,-0.1 2,-0.3 28,-0.1 -1,-0.2 -0.943 63.4-178.7-174.1 166.4 7.2 -0.6 1.8 66 67 A A - 0 0 0 -2,-0.3 2,-0.3 -3,-0.1 12,-0.2 -0.940 24.1-124.1-164.9 166.0 7.4 -0.4 -2.1 67 68 A I B -i 78 0B 29 10,-2.1 12,-2.1 -2,-0.3 -2,-0.0 -0.788 31.2-119.1-109.3 161.1 7.3 -2.5 -5.2 68 69 A A S S+ 0 0 24 -2,-0.3 2,-0.4 10,-0.2 10,-0.1 0.839 85.2 31.9 -68.4 -39.2 10.1 -2.3 -7.8 69 70 A K S S- 0 0 111 10,-0.1 -1,-0.1 9,-0.1 2,-0.0 -0.951 73.0-118.6-131.1 148.1 8.3 -1.1 -10.9 70 71 A S + 0 0 64 -2,-0.4 2,-0.3 8,-0.1 7,-0.1 -0.338 62.9 88.8 -69.1 160.1 5.3 1.0 -11.9 71 72 A G S S- 0 0 62 2,-0.1 2,-2.0 -2,-0.0 7,-0.1 -0.995 83.7 -12.1 151.0-156.9 2.5 -0.7 -13.8 72 73 A A S S+ 0 0 100 -2,-0.3 2,-0.3 1,-0.1 -2,-0.0 -0.479 80.9 124.8 -82.5 72.9 -0.8 -2.7 -13.4 73 74 A F > - 0 0 112 -2,-2.0 3,-2.1 3,-0.1 -1,-0.1 -0.599 52.3-149.3-130.9 75.4 -0.5 -3.3 -9.7 74 75 A T T 3 S+ 0 0 148 -2,-0.3 3,-0.1 1,-0.3 -2,-0.1 -0.132 78.1 11.9 -53.5 128.5 -3.7 -2.0 -8.1 75 76 A G T 3 S+ 0 0 73 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.158 102.9 106.4 96.7 -16.5 -3.1 -0.7 -4.6 76 77 A E < - 0 0 88 -3,-2.1 2,-0.4 -10,-0.0 -1,-0.3 -0.523 57.8-139.8 -97.6 165.5 0.7 -0.7 -4.5 77 78 A V - 0 0 32 -2,-0.2 -10,-2.1 -3,-0.1 2,-0.2 -0.978 21.6-145.0-123.3 131.1 3.3 2.1 -4.7 78 79 A S B > -i 67 0B 3 -2,-0.4 4,-2.1 -12,-0.2 -10,-0.2 -0.489 21.5-113.3 -98.1 165.9 6.5 1.7 -6.7 79 80 A M H > S+ 0 0 0 -12,-2.1 4,-2.8 1,-0.2 5,-0.2 0.922 114.8 52.6 -60.1 -41.2 10.1 2.9 -6.3 80 81 A P H > S+ 0 0 43 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.883 109.1 51.3 -64.5 -36.2 10.0 5.3 -9.3 81 82 A I H > S+ 0 0 85 2,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.938 111.2 47.3 -67.3 -41.6 6.9 6.9 -7.9 82 83 A L H <>S+ 0 0 2 -4,-2.1 5,-2.8 1,-0.2 3,-0.3 0.926 111.7 50.1 -64.1 -44.8 8.5 7.4 -4.5 83 84 A K H ><5S+ 0 0 95 -4,-2.8 3,-1.7 1,-0.2 -1,-0.2 0.917 106.4 56.6 -58.1 -45.7 11.7 8.8 -6.0 84 85 A D H 3<5S+ 0 0 139 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.850 108.3 47.2 -56.3 -37.2 9.6 11.2 -8.1 85 86 A I T 3<5S- 0 0 69 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.348 126.6 -96.6 -90.0 10.4 8.0 12.7 -5.0 86 87 A G T < 5S+ 0 0 51 -3,-1.7 2,-0.5 -4,-0.3 -25,-0.2 0.582 81.0 130.0 97.5 11.7 11.3 13.1 -3.1 87 88 A V < + 0 0 1 -5,-2.8 -1,-0.3 -6,-0.2 -2,-0.1 -0.893 16.9 160.4-104.3 123.3 11.4 9.9 -1.0 88 89 A H + 0 0 83 -27,-0.5 33,-2.6 -2,-0.5 2,-0.3 0.072 52.4 76.2-133.8 28.7 14.7 7.9 -1.3 89 90 A W E + e 0 121A 11 -28,-0.5 -26,-2.1 31,-0.2 2,-0.3 -0.972 55.1 178.0-127.3 147.9 14.6 5.7 1.8 90 91 A V E -de 63 122A 0 31,-1.8 33,-2.5 -2,-0.3 2,-0.4 -0.991 25.8-137.0-151.5 144.7 12.5 2.6 2.2 91 92 A I E - e 0 123A 3 -28,-2.1 2,-0.4 -2,-0.3 33,-0.2 -0.879 32.1-175.4 -95.5 131.4 11.9 -0.1 4.9 92 93 A L E + e 0 124A 1 31,-2.7 33,-2.4 -2,-0.4 -27,-0.1 -0.985 53.2 18.8-132.0 148.6 11.8 -3.6 3.3 93 94 A G S S+ 0 0 1 -2,-0.4 -1,-0.1 31,-0.2 5,-0.1 0.691 70.5 177.9 72.1 27.7 11.1 -7.1 4.6 94 95 A H >> - 0 0 9 -30,-0.2 4,-2.4 1,-0.2 3,-1.1 -0.254 40.9-115.5 -60.0 145.1 9.4 -5.9 7.9 95 96 A S H 3> S+ 0 0 17 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.846 115.6 58.3 -48.7 -38.3 8.2 -9.0 9.9 96 97 A E H 3> S+ 0 0 56 2,-0.2 4,-2.5 1,-0.2 5,-0.5 0.874 108.8 45.2 -65.7 -34.2 4.6 -7.9 9.4 97 98 A R H <> S+ 0 0 58 -3,-1.1 6,-1.7 2,-0.2 4,-1.2 0.884 113.0 49.9 -75.8 -38.1 5.0 -8.0 5.6 98 99 A R H < S+ 0 0 44 -4,-2.4 4,-0.2 4,-0.2 -2,-0.2 0.857 120.4 37.5 -63.7 -35.6 6.8 -11.4 5.8 99 100 A T H < S+ 0 0 94 -4,-2.4 3,-0.2 -5,-0.2 -2,-0.2 0.923 130.0 21.5 -84.5 -52.7 4.0 -12.8 8.0 100 101 A Y H < S+ 0 0 157 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.691 126.3 41.5 -88.9 -30.4 0.7 -11.3 6.7 101 102 A Y S < S- 0 0 140 -4,-1.2 -1,-0.2 -5,-0.5 -3,-0.1 0.034 105.1-108.9-116.0 25.5 1.4 -10.3 3.2 102 103 A G + 0 0 49 -3,-0.2 2,-0.9 -4,-0.2 -4,-0.2 0.615 54.2 159.9 66.7 25.5 3.5 -13.1 1.8 103 104 A E - 0 0 12 -6,-1.7 -1,-0.2 -9,-0.1 2,-0.1 -0.693 19.1-170.6 -86.7 109.7 7.0 -11.6 1.5 104 105 A T > - 0 0 76 -2,-0.9 4,-2.5 1,-0.1 5,-0.2 -0.336 41.6 -94.3 -83.8 175.4 9.4 -14.5 1.3 105 106 A D H > S+ 0 0 60 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.891 127.4 51.5 -58.3 -41.0 13.2 -14.2 1.5 106 107 A E H > S+ 0 0 107 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.924 109.9 47.5 -64.0 -43.7 13.3 -14.2 -2.3 107 108 A I H > S+ 0 0 53 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.931 114.3 46.9 -62.4 -44.5 10.7 -11.4 -2.6 108 109 A V H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.946 111.4 51.3 -64.4 -46.7 12.5 -9.3 0.0 109 110 A A H X S+ 0 0 0 -4,-2.9 4,-2.4 -5,-0.2 -1,-0.2 0.907 110.8 48.6 -59.0 -39.1 15.9 -9.9 -1.6 110 111 A Q H X S+ 0 0 95 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.914 112.2 48.4 -66.1 -42.7 14.5 -8.8 -5.0 111 112 A K H X S+ 0 0 16 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.923 112.8 48.1 -62.1 -45.3 13.0 -5.7 -3.6 112 113 A V H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.939 111.5 50.4 -61.0 -43.5 16.2 -4.8 -1.8 113 114 A S H X S+ 0 0 11 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.2 0.937 112.9 45.7 -58.7 -49.1 18.3 -5.3 -4.9 114 115 A E H X S+ 0 0 60 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.870 110.7 53.1 -62.4 -43.0 15.9 -3.1 -7.0 115 116 A A H <>S+ 0 0 0 -4,-2.4 5,-2.7 2,-0.2 -1,-0.2 0.910 109.5 49.1 -57.5 -46.1 15.9 -0.4 -4.3 116 117 A C H ><5S+ 0 0 9 -4,-2.6 3,-2.2 1,-0.2 -2,-0.2 0.977 109.6 51.9 -60.5 -43.4 19.7 -0.3 -4.3 117 118 A K H 3<5S+ 0 0 140 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.854 108.4 51.8 -60.0 -35.2 19.7 -0.1 -8.1 118 119 A Q T 3<5S- 0 0 36 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.336 122.7-104.6 -87.5 9.1 17.3 2.9 -8.0 119 120 A G T < 5 + 0 0 38 -3,-2.2 2,-0.2 1,-0.2 -3,-0.2 0.672 68.6 147.2 87.4 15.5 19.5 4.7 -5.5 120 121 A F < - 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0 0 1 34,-0.5 -1,-0.1 1,-0.1 32,-0.0 -0.485 39.5-107.8 -73.0 151.5 15.7 -8.3 24.0 178 179 A T > - 0 0 61 -2,-0.1 4,-2.7 1,-0.1 5,-0.3 -0.413 27.9-109.6 -72.9 159.9 18.4 -7.8 26.6 179 180 A P H > S+ 0 0 23 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.889 122.0 51.8 -54.0 -44.0 21.5 -5.8 25.6 180 181 A E H > S+ 0 0 113 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.910 108.9 48.1 -63.4 -42.8 23.4 -9.1 25.8 181 182 A Q H > S+ 0 0 52 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.919 116.4 43.6 -60.9 -47.3 20.9 -11.0 23.5 182 183 A A H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.950 111.1 54.0 -64.2 -45.9 20.9 -8.2 20.9 183 184 A Q H X S+ 0 0 26 -4,-2.8 4,-2.7 -5,-0.3 5,-0.3 0.891 104.8 54.8 -58.6 -39.0 24.7 -7.8 21.0 184 185 A E H X S+ 0 0 123 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.921 112.1 42.9 -64.1 -41.3 25.3 -11.5 20.3 185 186 A V H X S+ 0 0 5 -4,-1.4 4,-2.5 -3,-0.2 -1,-0.2 0.925 113.7 50.8 -68.5 -43.6 23.2 -11.4 17.2 186 187 A H H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.890 111.0 49.4 -60.5 -39.5 24.6 -8.1 16.0 187 188 A L H X S+ 0 0 83 -4,-2.7 4,-2.4 -5,-0.2 -1,-0.2 0.918 110.1 51.0 -64.5 -43.3 28.2 -9.4 16.5 188 189 A L H X S+ 0 0 59 -4,-1.9 4,-1.9 -5,-0.3 -2,-0.2 0.896 111.9 47.3 -60.8 -44.1 27.4 -12.6 14.5 189 190 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.939 111.1 50.5 -61.9 -47.5 25.9 -10.5 11.6 190 191 A R H X S+ 0 0 31 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.920 110.9 49.1 -59.3 -43.6 28.9 -8.1 11.5 191 192 A K H X S+ 0 0 113 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.909 109.7 51.7 -61.0 -43.3 31.3 -11.0 11.4 192 193 A W H X S+ 0 0 44 -4,-1.9 4,-2.8 -5,-0.2 5,-0.3 0.920 112.5 45.7 -59.8 -44.4 29.4 -12.8 8.6 193 194 A V H X>S+ 0 0 0 -4,-2.4 5,-2.5 2,-0.2 4,-2.4 0.905 111.2 53.5 -65.2 -41.3 29.5 -9.5 6.6 194 195 A S H <5S+ 0 0 36 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.931 116.9 37.5 -58.8 -43.2 33.2 -9.1 7.3 195 196 A E H <5S+ 0 0 126 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.849 127.1 32.4 -78.4 -37.7 34.0 -12.6 6.1 196 197 A N H <5S+ 0 0 92 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.669 134.1 20.5 -92.5 -27.2 31.6 -12.8 3.1 197 198 A I T <5S- 0 0 36 -4,-2.4 2,-0.2 -5,-0.3 -3,-0.2 0.747 117.5 -70.8-111.6 -51.7 31.4 -9.2 1.9 198 199 A G >< - 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0 0 70 -2,-0.2 4,-1.5 20,-0.1 3,-0.2 -0.830 49.1 -92.8-138.2 179.8 11.5 2.7 24.6 215 216 A A T 4 S+ 0 0 34 -2,-0.3 4,-0.4 1,-0.2 -2,-0.0 0.701 121.5 50.4 -70.0 -23.2 13.2 5.8 26.1 216 217 A A T 4 S+ 0 0 87 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.829 116.1 36.8 -85.5 -33.6 14.3 4.0 29.2 217 218 A N T > S+ 0 0 31 -3,-0.2 4,-1.4 1,-0.1 -2,-0.2 0.578 97.5 82.7 -94.3 -8.3 15.9 0.9 27.7 218 219 A A H X S+ 0 0 0 -4,-1.5 4,-2.6 1,-0.2 5,-0.2 0.887 86.4 53.1 -59.0 -44.8 17.5 2.6 24.6 219 220 A A H > S+ 0 0 58 -4,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.908 108.4 50.4 -63.4 -36.7 20.6 3.9 26.3 220 221 A T H 4 S+ 0 0 84 -4,-0.3 -1,-0.2 2,-0.2 4,-0.2 0.816 112.2 47.1 -69.5 -35.0 21.6 0.4 27.7 221 222 A L H >< S+ 0 0 2 -4,-1.4 3,-1.9 1,-0.2 6,-0.2 0.924 109.1 53.9 -69.6 -44.9 21.2 -1.2 24.2 222 223 A Y H 3< S+ 0 0 23 -4,-2.6 -2,-0.2 1,-0.3 5,-0.2 0.772 94.0 71.3 -62.9 -23.5 23.2 1.6 22.5 223 224 A A T 3< S+ 0 0 81 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.711 77.9 97.1 -65.7 -18.7 26.1 1.0 25.0 224 225 A K S X S- 0 0 54 -3,-1.9 3,-1.2 -4,-0.2 -44,-0.0 -0.486 82.2-125.0 -73.4 145.2 26.8 -2.4 23.2 225 226 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.716 102.9 42.4 -64.8 -27.0 29.6 -2.2 20.6 226 227 A D T 3 S+ 0 0 21 -224,-0.1 2,-0.6 -20,-0.0 -19,-0.2 0.264 88.5 99.1-108.4 13.6 27.7 -3.6 17.6 227 228 A I < + 0 0 0 -3,-1.2 -19,-0.2 -6,-0.2 3,-0.1 -0.870 44.3 179.3 -99.3 121.2 24.4 -1.8 18.0 228 229 A N - 0 0 1 -21,-2.7 -222,-1.8 -2,-0.6 2,-0.3 0.211 55.5 -60.9-109.7 14.6 24.1 1.3 15.8 229 230 A G E -b 6 0A 0 -22,-0.3 -20,-2.4 -224,-0.2 2,-0.3 -0.952 61.6 -72.9 137.2-166.2 20.7 2.6 16.6 230 231 A F E -bh 7 209A 0 -224,-1.8 -222,-3.1 -2,-0.3 2,-0.6 -0.989 4.0-145.6-139.8 151.0 17.1 1.6 16.5 231 232 A L E -bh 8 210A 2 -22,-1.7 -20,-0.6 -2,-0.3 2,-0.4 -0.963 37.3-165.2-109.6 118.1 13.9 0.9 14.6 232 233 A V E +b 9 0A 2 -224,-2.9 -222,-2.8 -2,-0.6 -18,-0.1 -0.936 20.6 170.0-118.0 130.5 11.0 2.0 16.8 233 234 A G S > S+ 0 0 21 -2,-0.4 3,-2.0 -224,-0.2 4,-0.3 0.723 75.0 16.5 -98.6 -94.8 7.4 1.3 16.5 234 235 A G G > S+ 0 0 53 1,-0.3 3,-1.4 2,-0.2 -20,-0.1 0.797 124.5 53.5 -54.4 -35.4 5.0 2.2 19.3 235 236 A A G > S+ 0 0 13 -22,-0.4 3,-1.0 1,-0.3 6,-0.3 0.686 96.8 68.5 -78.0 -9.4 7.4 4.6 21.1 236 237 A S G < S+ 0 0 0 -3,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.559 89.3 63.6 -85.9 -5.6 7.9 6.6 17.9 237 238 A L G < S+ 0 0 64 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.1 0.210 100.8 65.7 -92.9 5.1 4.3 7.8 18.0 238 239 A K S X S- 0 0 107 -3,-1.0 3,-1.9 1,-0.1 4,-0.2 -0.923 93.7-107.1-127.2 161.2 5.0 9.7 21.3 239 240 A P T > S+ 0 0 52 0, 0.0 3,-1.8 0, 0.0 4,-0.3 0.729 107.6 78.7 -60.6 -18.9 7.2 12.6 22.4 240 241 A E T >> + 0 0 93 1,-0.3 4,-1.5 2,-0.2 3,-0.6 0.630 69.5 85.6 -66.9 -9.5 9.6 10.1 24.2 241 242 A F H <> S+ 0 0 0 -3,-1.9 4,-2.6 -6,-0.3 -1,-0.3 0.887 80.1 65.8 -56.0 -32.8 11.1 9.5 20.7 242 243 A R H <> S+ 0 0 98 -3,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.935 101.8 44.6 -54.3 -47.3 13.2 12.6 21.5 243 244 A D H <> S+ 0 0 96 -3,-0.6 4,-1.0 -4,-0.3 -1,-0.2 0.789 108.4 57.4 -75.2 -20.1 15.0 10.7 24.3 244 245 A I H >< S+ 0 0 0 -4,-1.5 3,-0.5 2,-0.2 4,-0.2 0.932 108.2 47.6 -68.8 -45.2 15.4 7.6 22.1 245 246 A I H >< S+ 0 0 0 -4,-2.6 3,-2.0 1,-0.2 -2,-0.2 0.941 111.3 51.2 -56.1 -46.7 17.2 9.9 19.6 246 247 A D H >< S+ 0 0 28 -4,-2.0 3,-1.1 1,-0.3 -1,-0.2 0.734 95.5 70.6 -72.5 -10.5 19.3 11.3 22.4 247 248 A A T << S+ 0 0 17 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.550 85.9 68.7 -80.3 -5.7 20.3 7.8 23.7 248 249 A T T < 0 0 2 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.1 0.243 360.0 360.0 -95.2 13.1 22.5 7.4 20.6 249 250 A R < 0 0 191 -3,-1.1 -215,-0.0 -215,-0.1 -213,-0.0 -0.434 360.0 360.0 -74.9 360.0 24.9 10.1 21.8