==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-SEP-12 3VXG . COMPND 2 MOLECULE: CONJUGATED POLYKETONE REDUCTASE C2; . SOURCE 2 ORGANISM_SCIENTIFIC: CANDIDA PARAPSILOSIS; . AUTHOR H.-M.QIN,A.YAMAMURA,T.MIYAKAWA,S.MARUOKA,J.OHTSUKA,K.NAGATA, . 299 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13612.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 62.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 14 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.7 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 3 0 0 1 1 0 2 1 1 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 1 1 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 . 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 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 4 A S 0 0 74 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-175.0 30.7 62.6 14.9 2 5 A N + 0 0 183 1,-0.1 246,-0.1 3,-0.0 0, 0.0 0.613 360.0 57.5 -80.7 -17.3 34.3 61.8 14.4 3 6 A L S S+ 0 0 47 1,-0.3 245,-0.1 245,-0.0 -1,-0.1 0.942 123.0 1.9 -70.7 -55.6 33.6 58.4 16.1 4 7 A L - 0 0 3 1,-0.1 -1,-0.3 243,-0.0 3,-0.1 -0.979 61.1-127.3-139.6 147.2 30.9 57.3 13.7 5 8 A P S S+ 0 0 78 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.777 110.2 30.2 -65.1 -24.0 29.3 58.6 10.6 6 9 A K S S+ 0 0 67 242,-0.2 2,-0.2 198,-0.1 198,-0.1 -0.985 86.2 179.2-132.3 120.6 25.9 58.1 12.3 7 10 A T - 0 0 29 -2,-0.4 2,-0.3 -3,-0.1 196,-0.1 -0.720 13.9-160.0-123.1 174.7 25.9 58.4 16.1 8 11 A F - 0 0 9 -2,-0.2 8,-2.8 8,-0.1 2,-0.3 -0.944 8.9-139.6-146.2 163.2 23.5 58.3 19.1 9 12 A R B -A 15 0A 133 -2,-0.3 6,-0.2 6,-0.3 70,-0.0 -0.947 20.0-118.0-129.4 149.3 23.3 59.4 22.7 10 13 A T > - 0 0 5 4,-2.6 3,-1.9 -2,-0.3 69,-0.1 -0.148 47.9 -91.4 -67.3 173.6 22.1 57.8 25.9 11 14 A K T 3 S+ 0 0 99 69,-0.3 68,-0.2 1,-0.3 67,-0.1 0.840 130.6 57.1 -59.1 -31.8 19.1 59.4 27.7 12 15 A S T 3 S- 0 0 52 66,-2.3 -1,-0.3 65,-0.1 67,-0.1 0.396 124.4-105.4 -79.6 0.5 21.7 61.5 29.7 13 16 A G S < S+ 0 0 39 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.496 71.6 143.4 95.5 5.3 23.1 62.8 26.4 14 17 A K - 0 0 109 64,-0.3 -4,-2.6 1,-0.1 -1,-0.3 -0.607 54.9-109.9 -88.2 132.3 26.3 60.7 26.3 15 18 A E B -A 9 0A 72 -2,-0.3 -6,-0.3 -6,-0.2 -1,-0.1 -0.367 37.0-107.0 -67.2 140.1 27.5 59.5 22.9 16 19 A I - 0 0 4 -8,-2.8 2,-0.2 1,-0.1 -1,-0.1 -0.190 42.3-177.6 -57.3 148.7 27.2 55.7 22.3 17 20 A S - 0 0 38 1,-0.2 -1,-0.1 64,-0.1 248,-0.0 -0.664 39.7 -30.6-135.4-164.3 30.5 53.6 22.3 18 21 A I - 0 0 1 -2,-0.2 34,-0.5 1,-0.1 2,-0.3 -0.170 66.1-122.9 -55.6 140.1 31.7 50.0 21.8 19 22 A A E -b 252 0B 0 232,-2.1 234,-2.6 32,-0.1 2,-0.8 -0.669 6.3-144.9 -92.6 137.3 29.1 47.4 22.7 20 23 A L E -bc 253 54B 2 33,-2.9 35,-2.4 -2,-0.3 2,-0.2 -0.908 25.0-156.9 -91.2 110.4 29.5 44.5 25.2 21 24 A G E - c 0 55B 2 232,-3.1 35,-0.2 -2,-0.8 3,-0.1 -0.631 14.3-141.4 -86.7 151.0 27.5 41.7 23.6 22 25 A T - 0 0 18 33,-2.0 34,-0.1 -2,-0.2 -1,-0.1 0.673 33.2-139.5 -80.8 -17.9 26.2 38.9 25.9 23 26 A G - 0 0 22 32,-0.3 2,-0.4 2,-0.0 -1,-0.2 -0.232 38.5 -60.6 74.5-178.1 26.8 36.1 23.4 24 27 A T - 0 0 100 -2,-0.1 2,-0.6 -3,-0.1 37,-0.1 -0.834 43.8-152.3 -98.4 141.5 24.2 33.3 23.1 25 28 A K - 0 0 31 35,-2.6 2,-0.2 -2,-0.4 -2,-0.0 -0.944 12.2-144.8-111.3 107.1 23.3 31.2 26.1 26 29 A W - 0 0 202 -2,-0.6 2,-0.3 2,-0.0 34,-0.0 -0.532 23.6-178.6 -64.8 136.8 22.1 27.7 25.1 27 30 A K - 0 0 26 -2,-0.2 3,-0.1 1,-0.1 7,-0.0 -0.992 29.0-141.5-137.5 149.0 19.4 26.5 27.4 28 31 A Q S S+ 0 0 175 -2,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.966 92.4 41.0 -73.3 -54.4 17.5 23.1 27.5 29 32 A A - 0 0 46 1,-0.1 3,-0.4 3,-0.0 -1,-0.2 -0.868 67.7-162.7 -97.4 123.5 14.0 24.4 28.5 30 33 A Q S S+ 0 0 78 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.823 79.3 68.3 -74.4 -31.0 13.0 27.6 26.7 31 34 A T S S+ 0 0 110 2,-0.0 -1,-0.2 0, 0.0 2,-0.2 0.774 91.7 67.6 -62.8 -29.8 10.2 28.6 29.0 32 35 A I S S- 0 0 98 -3,-0.4 -3,-0.0 1,-0.1 0, 0.0 -0.542 77.9-122.6-105.0 161.7 12.3 29.4 32.1 33 36 A N + 0 0 72 -2,-0.2 3,-0.2 2,-0.1 32,-0.1 0.924 28.7 179.3 -64.4 -55.4 14.8 32.0 33.2 34 37 A D - 0 0 93 1,-0.2 2,-0.5 30,-0.1 -2,-0.0 0.928 26.0-150.1 51.4 58.0 17.8 29.8 34.1 35 38 A V - 0 0 58 1,-0.1 2,-0.5 29,-0.1 -1,-0.2 -0.481 1.9-136.4 -75.6 112.9 19.9 32.9 35.0 36 39 A S > - 0 0 31 -2,-0.5 4,-2.3 -3,-0.2 5,-0.1 -0.530 10.7-163.3 -73.6 117.8 23.6 32.5 34.4 37 40 A T H > S+ 0 0 100 -2,-0.5 4,-2.8 2,-0.2 5,-0.2 0.869 92.4 57.9 -61.6 -39.7 25.8 33.9 37.3 38 41 A E H > S+ 0 0 152 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.918 110.2 43.5 -59.4 -43.4 28.8 33.8 35.0 39 42 A L H > S+ 0 0 19 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.911 112.2 50.6 -72.7 -44.4 27.0 36.1 32.6 40 43 A V H X S+ 0 0 6 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.939 112.5 48.5 -57.9 -46.2 25.6 38.5 35.2 41 44 A D H X S+ 0 0 75 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.853 110.2 51.9 -62.4 -38.6 29.0 38.9 36.7 42 45 A N H X S+ 0 0 17 -4,-1.8 4,-2.7 -5,-0.2 -1,-0.2 0.905 111.9 45.1 -64.5 -45.2 30.6 39.5 33.3 43 46 A I H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.914 113.4 50.2 -66.2 -43.6 28.1 42.2 32.4 44 47 A L H X S+ 0 0 29 -4,-2.8 4,-2.4 -5,-0.2 -2,-0.2 0.921 112.7 47.5 -57.8 -43.0 28.5 43.8 35.9 45 48 A L H X S+ 0 0 43 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.917 108.9 53.0 -66.2 -44.5 32.2 43.8 35.5 46 49 A G H X>S+ 0 0 0 -4,-2.7 5,-2.8 1,-0.2 4,-0.9 0.919 110.7 48.1 -56.6 -43.3 32.1 45.2 32.0 47 50 A L H ><5S+ 0 0 1 -4,-2.4 3,-0.8 3,-0.2 -2,-0.2 0.929 110.7 51.1 -63.4 -44.8 29.9 48.1 33.3 48 51 A K H 3<5S+ 0 0 171 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.895 108.7 52.2 -57.5 -39.3 32.4 48.6 36.2 49 52 A L H 3<5S- 0 0 43 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.637 132.9 -87.3 -74.6 -18.0 35.3 48.8 33.7 50 53 A G T <<5S+ 0 0 31 -4,-0.9 -3,-0.2 -3,-0.8 -2,-0.1 0.403 74.8 145.7 126.7 3.3 33.5 51.4 31.7 51 54 A F < + 0 0 1 -5,-2.8 -1,-0.3 -6,-0.2 -32,-0.1 -0.441 15.5 174.2 -63.4 141.5 31.3 49.7 29.1 52 55 A R + 0 0 91 -34,-0.5 29,-3.0 1,-0.2 2,-0.4 0.135 58.6 66.5-133.3 16.7 28.1 51.8 28.6 53 56 A H E - d 0 81B 1 -35,-0.3 -33,-2.9 27,-0.2 2,-0.4 -0.978 58.5-172.6-145.8 118.7 26.5 49.8 25.8 54 57 A I E -cd 20 82B 1 27,-2.6 29,-2.9 -2,-0.4 2,-0.5 -0.980 7.0-158.7-118.1 138.2 25.1 46.3 26.2 55 58 A D E +cd 21 83B 2 -35,-2.4 -33,-2.0 -2,-0.4 -32,-0.3 -0.953 23.9 149.7-123.3 121.6 23.8 44.3 23.3 56 59 A T - 0 0 0 27,-2.7 2,-0.3 -2,-0.5 3,-0.1 -0.687 23.3-152.1-133.2-174.0 21.4 41.3 23.8 57 60 A A >>> - 0 0 0 -2,-0.2 5,-0.8 27,-0.2 3,-0.7 -0.971 31.8-115.7-161.2 153.9 18.6 39.6 21.8 58 61 A E G >45S+ 0 0 8 27,-2.3 3,-1.4 -2,-0.3 5,-0.2 0.950 119.1 52.3 -54.6 -43.9 15.4 37.6 22.5 59 62 A A G 345S+ 0 0 41 1,-0.3 -1,-0.2 26,-0.2 -34,-0.1 0.692 97.6 64.4 -66.9 -23.7 17.2 34.7 20.8 60 63 A Y G <45S- 0 0 30 -3,-0.7 -35,-2.6 -36,-0.1 -1,-0.3 0.649 94.9-137.5 -76.8 -15.1 20.4 34.9 23.0 61 64 A N T <<5S+ 0 0 28 -3,-1.4 4,-0.1 -4,-0.6 -3,-0.1 0.853 74.7 107.8 61.2 33.5 18.4 34.0 26.1 62 65 A T >< + 0 0 1 -5,-0.8 4,-2.3 2,-0.1 5,-0.2 0.358 34.3 100.9-125.8 4.9 20.3 36.6 28.0 63 66 A Q H > S+ 0 0 1 -6,-0.4 4,-2.5 1,-0.2 5,-0.1 0.878 83.7 52.9 -58.3 -40.9 17.8 39.5 28.6 64 67 A K H > S+ 0 0 64 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.924 108.6 50.4 -64.0 -40.8 17.2 38.4 32.2 65 68 A E H > S+ 0 0 2 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.918 110.2 49.4 -61.3 -44.2 20.9 38.4 33.0 66 69 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.946 109.5 53.5 -58.6 -43.6 21.2 41.9 31.5 67 70 A G H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.909 107.7 49.8 -56.9 -46.3 18.2 43.0 33.7 68 71 A E H X S+ 0 0 57 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.902 111.7 48.5 -60.0 -40.7 20.0 41.7 36.8 69 72 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.902 108.7 52.9 -68.9 -38.8 23.2 43.6 35.9 70 73 A L H < S+ 0 0 27 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.823 111.4 48.1 -65.2 -31.8 21.2 46.8 35.3 71 74 A K H < S+ 0 0 127 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.898 118.0 38.8 -71.5 -43.2 19.6 46.4 38.7 72 75 A R H < S+ 0 0 146 -4,-2.0 -2,-0.2 -5,-0.1 -3,-0.2 0.702 93.6 95.9 -88.7 -24.4 22.9 45.8 40.6 73 76 A T < - 0 0 21 -4,-2.5 -28,-0.0 -5,-0.2 -29,-0.0 -0.332 67.2-141.3 -62.2 151.7 25.2 48.2 38.8 74 77 A D S S+ 0 0 160 2,-0.1 -1,-0.1 -2,-0.0 -4,-0.1 0.499 74.2 106.7 -84.8 -7.7 25.9 51.6 40.3 75 78 A V S S- 0 0 20 1,-0.1 -2,-0.1 2,-0.1 5,-0.1 -0.599 81.0-114.1 -73.2 125.1 25.9 53.0 36.7 76 79 A P > - 0 0 66 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.333 17.1-121.7 -63.8 143.4 22.7 55.0 36.2 77 80 A R G > S+ 0 0 40 1,-0.3 3,-1.8 2,-0.2 -66,-0.2 0.842 111.0 59.1 -42.6 -46.4 20.2 53.6 33.6 78 81 A E G 3 S+ 0 0 87 1,-0.3 -66,-2.3 -67,-0.1 -64,-0.3 0.604 99.8 55.7 -71.7 -9.4 20.4 56.8 31.6 79 82 A D G < S+ 0 0 25 -3,-2.0 2,-0.4 -68,-0.2 -1,-0.3 0.398 98.3 79.5 -95.5 -2.4 24.1 56.5 31.1 80 83 A I < - 0 0 0 -3,-1.8 2,-0.6 -4,-0.3 -69,-0.3 -0.889 67.5-147.9-113.5 136.1 23.7 53.0 29.5 81 84 A W E -d 53 0B 1 -29,-3.0 -27,-2.6 -2,-0.4 2,-0.6 -0.926 17.3-164.9-100.1 119.0 22.6 52.2 26.0 82 85 A V E -d 54 0B 0 -2,-0.6 32,-1.9 -29,-0.2 31,-1.3 -0.930 4.2-171.1-109.5 121.4 20.7 48.9 25.9 83 86 A T E +de 55 114B 0 -29,-2.9 -27,-2.7 -2,-0.6 2,-0.3 -0.913 11.4 165.3-107.2 131.9 20.2 47.2 22.5 84 87 A T E - e 0 115B 0 30,-2.6 32,-2.3 -2,-0.5 2,-0.3 -0.846 19.1-138.5-136.1-177.8 17.9 44.2 22.1 85 88 A K E - e 0 116B 0 -2,-0.3 -27,-2.3 30,-0.2 2,-0.5 -0.994 14.2-123.7-149.0 140.7 16.2 42.3 19.2 86 89 A Y E - e 0 117B 0 30,-2.5 32,-2.8 -2,-0.3 33,-0.4 -0.795 26.5-145.3 -82.4 121.6 13.0 40.7 18.1 87 90 A S - 0 0 18 -2,-0.5 6,-0.4 30,-0.1 5,-0.2 -0.832 17.1-177.3 -89.4 114.3 13.6 37.1 17.1 88 91 A P 0 0 6 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 0.508 360.0 360.0 -90.5 -4.9 11.2 36.2 14.2 89 92 A G 0 0 69 33,-0.1 38,-0.1 38,-0.1 -2,-0.0 0.333 360.0 360.0 156.0 360.0 12.3 32.6 14.0 90 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 91 98 A A 0 0 35 0, 0.0 -5,-0.0 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 134.3 9.2 33.1 17.0 92 99 A Y + 0 0 107 -5,-0.2 2,-0.3 2,-0.0 35,-0.0 0.806 360.0 63.8 -69.0 -32.1 9.0 32.7 20.7 93 100 A S S S- 0 0 8 -6,-0.4 6,-0.0 1,-0.1 4,-0.0 -0.715 83.4-131.3 -90.9 150.1 6.8 35.8 21.1 94 101 A K S S- 0 0 145 -2,-0.3 -1,-0.1 1,-0.1 3,-0.1 0.623 86.3 -6.4 -69.7 -17.6 3.3 36.0 19.5 95 102 A S S > S- 0 0 7 1,-0.1 4,-2.5 34,-0.0 5,-0.1 -0.969 76.0 -96.5-165.6 162.6 4.1 39.4 17.9 96 103 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.862 124.5 53.8 -54.2 -36.8 6.8 42.2 17.8 97 104 A S H > S+ 0 0 55 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.924 108.3 47.9 -70.1 -39.0 4.8 44.0 20.5 98 105 A D H > S+ 0 0 79 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.903 110.4 52.8 -61.9 -43.3 4.8 41.0 22.8 99 106 A S H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.923 110.1 48.6 -55.0 -46.4 8.5 40.6 22.2 100 107 A I H X S+ 0 0 2 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.931 112.0 47.8 -62.4 -45.3 9.0 44.3 23.2 101 108 A D H X S+ 0 0 69 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.911 112.2 49.2 -62.5 -41.7 6.9 43.9 26.4 102 109 A K H X S+ 0 0 35 -4,-2.5 4,-3.2 2,-0.2 5,-0.3 0.872 110.4 52.3 -61.0 -41.2 8.8 40.7 27.3 103 110 A A H X S+ 0 0 1 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.967 110.0 47.0 -60.0 -52.1 12.1 42.6 26.7 104 111 A L H X>S+ 0 0 21 -4,-2.8 5,-1.5 2,-0.2 4,-1.2 0.895 115.8 48.3 -53.5 -42.4 11.0 45.4 29.0 105 112 A A H <5S+ 0 0 72 -4,-2.4 3,-0.4 -5,-0.2 -2,-0.2 0.968 115.7 39.2 -66.3 -54.3 9.9 42.8 31.6 106 113 A Q H <5S+ 0 0 51 -4,-3.2 -39,-0.2 1,-0.2 -2,-0.2 0.860 119.0 48.0 -67.5 -35.9 13.1 40.6 31.5 107 114 A L H <5S- 0 0 1 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.682 102.0-134.0 -76.1 -19.8 15.4 43.7 31.3 108 115 A G T <5 + 0 0 43 -4,-1.2 2,-0.3 -3,-0.4 -3,-0.2 0.824 63.5 123.5 68.0 33.5 13.5 45.4 34.2 109 116 A V < - 0 0 17 -5,-1.5 -1,-0.2 -6,-0.2 -2,-0.1 -0.815 64.5-142.4-122.3 159.4 13.4 48.7 32.2 110 117 A D S S+ 0 0 114 -2,-0.3 2,-0.3 1,-0.2 -6,-0.1 0.543 90.2 19.7 -97.7 -8.1 10.7 51.1 31.0 111 118 A Y - 0 0 2 -7,-0.1 2,-0.4 37,-0.0 37,-0.2 -0.988 63.4-144.7-151.0 151.7 12.5 51.7 27.7 112 119 A V E - f 0 148B 0 35,-2.2 37,-2.3 -2,-0.3 38,-0.3 -0.926 16.4-140.2-110.7 147.2 15.2 50.1 25.4 113 120 A D E S+ 0 0 0 -31,-1.3 37,-1.9 -2,-0.4 2,-0.4 0.931 85.9 15.2 -71.3 -42.1 17.6 52.4 23.5 114 121 A L E -ef 83 150B 1 -32,-1.9 -30,-2.6 35,-0.2 2,-0.5 -0.997 61.9-170.3-140.8 130.4 17.6 50.3 20.3 115 122 A F E -ef 84 151B 0 35,-2.1 37,-2.1 -2,-0.4 2,-0.4 -0.986 14.6-170.8-125.2 120.5 15.3 47.6 19.2 116 123 A L E -ef 85 152B 0 -32,-2.3 -30,-2.5 -2,-0.5 2,-0.6 -0.880 31.3-123.3-113.1 143.4 16.2 45.6 16.1 117 124 A I E -ef 86 153B 0 35,-2.0 37,-2.1 -2,-0.4 -30,-0.1 -0.755 32.3-142.2 -73.6 122.7 14.5 43.1 13.9 118 125 A H S S- 0 0 27 -32,-2.8 -1,-0.1 -2,-0.6 -31,-0.1 0.793 71.5 -7.1 -65.0 -29.8 17.1 40.2 14.3 119 126 A S - 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0 0 3 -2,-0.4 4,-2.0 32,-0.1 3,-1.0 -0.571 42.3 -87.1 -92.7 171.6 20.6 43.7 2.6 158 165 A I H 3> S+ 0 0 43 33,-0.3 4,-2.3 1,-0.3 5,-0.1 0.895 126.9 50.1 -47.5 -51.1 19.8 46.7 0.5 159 166 A P H 3> S+ 0 0 73 0, 0.0 4,-1.5 0, 0.0 -1,-0.3 0.816 108.3 53.7 -65.6 -24.3 16.3 45.5 -0.7 160 167 A H H <> S+ 0 0 30 -3,-1.0 4,-1.7 2,-0.2 -2,-0.2 0.921 108.8 48.4 -68.0 -45.4 15.3 44.7 2.9 161 168 A L H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 5,-0.2 0.897 106.3 58.9 -59.7 -38.7 16.2 48.2 3.9 162 169 A E H X S+ 0 0 130 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.896 103.7 51.2 -56.1 -44.3 14.2 49.4 1.0 163 170 A K H X S+ 0 0 93 -4,-1.5 4,-1.7 1,-0.2 -1,-0.2 0.863 108.9 51.4 -62.5 -39.9 11.1 47.7 2.4 164 171 A L H X S+ 0 0 0 -4,-1.7 4,-0.7 2,-0.2 -2,-0.2 0.925 107.6 50.4 -64.3 -48.3 11.6 49.4 5.8 165 172 A F H >< S+ 0 0 39 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.942 112.3 49.2 -51.3 -46.9 11.8 52.9 4.3 166 173 A A H 3< S+ 0 0 87 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.814 109.8 50.9 -66.4 -31.8 8.6 52.1 2.4 167 174 A A H 3< S+ 0 0 9 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.492 90.5 98.5 -81.8 -6.3 6.9 50.9 5.6 168 175 A S << - 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