==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-APR-08 2VRV . COMPND 2 MOLECULE: CYTOCHROME P450 113A1; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROPOLYSPORA ERYTHRAEA; . AUTHOR C.SAVINO,G.SCIARA,A.E.MIELE,S.G.KENDREW,B.VALLONE . 391 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17723.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 7.7 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 . 2 0.5 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 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 152 38.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.0 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 1 2 2 0 1 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 2 4 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 0 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 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 18 A I 0 0 188 0, 0.0 2,-0.3 0, 0.0 28,-0.1 0.000 360.0 360.0 360.0 5.2 19.9 -21.0 8.6 2 19 A D - 0 0 69 2,-0.0 28,-0.4 0, 0.0 2,-0.3 -0.975 360.0-109.6-157.2 158.9 19.7 -17.2 7.9 3 20 A E - 0 0 137 -2,-0.3 26,-0.0 26,-0.1 0, 0.0 -0.763 19.8-125.6-105.1 147.0 20.8 -13.9 9.5 4 21 A V - 0 0 32 -2,-0.3 9,-0.1 1,-0.0 2,-0.0 -0.821 36.6-127.1 -86.6 115.0 18.8 -11.2 11.2 5 22 A P - 0 0 30 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 -0.280 25.6-102.0 -68.0 142.2 19.6 -7.9 9.4 6 23 A G - 0 0 24 1,-0.1 7,-0.2 -2,-0.0 3,-0.2 0.029 21.1-120.3 -59.0 167.9 20.8 -4.8 11.4 7 24 A M S S+ 0 0 2 366,-2.7 366,-0.2 1,-0.2 367,-0.2 0.828 99.7 72.4 -79.6 -29.6 18.6 -1.9 12.2 8 25 A A S S+ 0 0 26 365,-0.4 2,-1.2 1,-0.2 -1,-0.2 0.773 87.2 62.4 -61.0 -34.5 20.7 0.8 10.5 9 26 A D > - 0 0 100 1,-0.2 4,-2.5 -3,-0.2 -1,-0.2 -0.731 67.1-178.8 -95.7 87.7 19.9 -0.2 6.9 10 27 A E H > S+ 0 0 22 -2,-1.2 4,-3.1 1,-0.2 5,-0.2 0.870 77.0 52.2 -52.3 -48.7 16.1 0.4 6.9 11 28 A T H > S+ 0 0 92 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.911 111.5 46.3 -61.4 -47.4 15.5 -0.7 3.3 12 29 A A H > S+ 0 0 42 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.953 113.6 48.7 -57.7 -53.2 17.2 -4.0 3.8 13 30 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.957 112.9 47.5 -51.0 -56.7 15.4 -4.7 7.1 14 31 A L H X S+ 0 0 29 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.873 113.7 47.5 -52.4 -42.2 12.0 -3.9 5.6 15 32 A D H X S+ 0 0 108 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.912 111.9 50.1 -73.1 -41.2 12.7 -6.1 2.6 16 33 A W H X S+ 0 0 32 -4,-3.2 4,-2.6 2,-0.2 3,-0.4 0.970 111.1 47.2 -53.6 -59.3 13.9 -9.0 4.7 17 34 A L H X S+ 0 0 0 -4,-2.8 4,-3.3 1,-0.2 5,-0.3 0.874 108.2 59.7 -50.9 -39.9 10.8 -8.8 7.0 18 35 A G H X S+ 0 0 20 -4,-2.0 4,-1.3 -5,-0.3 -1,-0.2 0.924 107.5 43.4 -54.4 -49.0 8.8 -8.7 3.8 19 36 A T H X S+ 0 0 49 -4,-1.9 4,-2.9 -3,-0.4 5,-0.4 0.881 113.8 52.2 -67.4 -38.2 10.2 -12.0 2.7 20 37 A M H X S+ 0 0 5 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.919 107.8 49.4 -64.3 -42.6 9.7 -13.5 6.2 21 38 A R H < S+ 0 0 36 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.869 117.5 44.9 -62.3 -31.1 6.0 -12.4 6.4 22 39 A E H < S+ 0 0 143 -4,-1.3 -2,-0.2 -5,-0.3 -1,-0.2 0.919 133.7 10.5 -78.0 -45.2 5.7 -14.1 3.0 23 40 A K H < S+ 0 0 147 -4,-2.9 -3,-0.2 1,-0.1 -2,-0.2 0.710 136.9 24.6-112.6 -31.3 7.6 -17.3 3.5 24 41 A Q < + 0 0 82 -4,-2.1 -2,-0.1 -5,-0.4 -1,-0.1 -0.465 57.0 167.6-144.3 60.8 8.4 -17.8 7.2 25 42 A P S S+ 0 0 23 0, 0.0 12,-2.5 0, 0.0 13,-0.6 0.693 81.2 33.9 -53.0 -25.3 5.9 -15.8 9.3 26 43 A V E S+A 36 0A 10 10,-0.2 2,-0.4 11,-0.1 10,-0.2 -0.988 84.4 168.5-136.5 124.5 7.2 -17.7 12.5 27 44 A W E -A 35 0A 8 8,-2.4 8,-3.4 -2,-0.4 2,-0.4 -0.992 32.6-138.4-154.5 130.8 10.8 -18.5 12.5 28 45 A Q E -A 34 0A 97 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.758 24.9-153.3 -92.5 128.8 13.6 -19.7 14.8 29 46 A D > - 0 0 16 4,-2.9 3,-1.3 -2,-0.4 -26,-0.1 -0.163 36.2 -86.3 -89.4-169.6 17.0 -18.0 14.4 30 47 A R T 3 S+ 0 0 88 -28,-0.4 -27,-0.1 1,-0.3 -2,-0.0 0.689 127.7 51.0 -77.7 -21.5 20.5 -19.4 15.2 31 48 A Y T 3 S- 0 0 177 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.270 122.9-106.1 -94.1 10.0 20.5 -18.5 18.9 32 49 A G S < S+ 0 0 23 -3,-1.3 262,-0.5 1,-0.3 2,-0.4 0.880 71.7 144.6 66.4 40.3 17.1 -20.2 19.1 33 50 A V - 0 0 21 260,-0.1 -4,-2.9 262,-0.0 2,-0.4 -0.932 45.2-131.8-103.8 136.8 15.0 -17.1 19.4 34 51 A W E -Ab 28 295A 21 260,-3.1 262,-4.0 -2,-0.4 2,-0.4 -0.751 16.2-155.8 -95.0 128.8 11.6 -17.2 17.6 35 52 A H E -Ab 27 296A 3 -8,-3.4 -8,-2.4 -2,-0.4 2,-0.4 -0.869 4.7-164.9-109.9 133.1 10.5 -14.4 15.4 36 53 A V E +Ab 26 297A 0 260,-2.3 262,-2.4 -2,-0.4 -10,-0.2 -0.991 12.9 170.7-118.2 128.6 6.9 -13.6 14.6 37 54 A F + 0 0 0 -12,-2.5 2,-0.3 -2,-0.4 -16,-0.1 0.664 44.3 87.0-117.7 -26.8 6.3 -11.3 11.7 38 55 A R S > S- 0 0 79 -13,-0.6 4,-3.0 1,-0.1 3,-0.3 -0.667 71.6-130.0 -88.2 139.3 2.6 -11.1 10.8 39 56 A H H > S+ 0 0 37 -2,-0.3 4,-2.5 262,-0.2 5,-0.2 0.867 107.5 50.8 -45.8 -49.3 0.2 -8.7 12.5 40 57 A A H > S+ 0 0 66 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.880 115.4 42.1 -62.7 -39.6 -2.4 -11.4 13.4 41 58 A D H > S+ 0 0 21 -3,-0.3 4,-1.5 2,-0.2 -2,-0.2 0.879 112.1 52.9 -79.9 -33.6 0.3 -13.6 15.0 42 59 A V H X S+ 0 0 0 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.922 111.2 49.5 -63.0 -41.4 2.0 -10.7 16.8 43 60 A Q H X S+ 0 0 54 -4,-2.5 4,-1.8 -5,-0.3 -2,-0.2 0.884 107.5 52.8 -64.1 -45.6 -1.4 -9.7 18.2 44 61 A T H X S+ 0 0 71 -4,-1.7 4,-0.9 -5,-0.2 -1,-0.2 0.842 111.1 48.0 -53.9 -40.1 -2.1 -13.3 19.4 45 62 A V H < S+ 0 0 0 -4,-1.5 3,-0.5 2,-0.2 7,-0.3 0.942 111.2 46.9 -72.0 -48.2 1.2 -13.4 21.3 46 63 A L H < S+ 0 0 3 -4,-2.1 287,-0.2 1,-0.2 288,-0.2 0.790 113.1 51.8 -66.4 -32.9 0.9 -10.0 23.1 47 64 A R H < S+ 0 0 158 -4,-1.8 2,-1.2 -5,-0.2 -1,-0.2 0.706 97.5 69.2 -68.4 -32.2 -2.7 -10.8 24.2 48 65 A D X + 0 0 55 -4,-0.9 4,-2.4 -3,-0.5 3,-0.2 -0.721 56.9 165.3 -98.0 85.3 -1.9 -14.2 25.6 49 66 A T T 4 S+ 0 0 30 -2,-1.2 -1,-0.2 1,-0.2 5,-0.2 0.735 70.4 60.6 -76.5 -26.2 0.1 -13.2 28.7 50 67 A A T 4 S+ 0 0 71 -3,-0.2 3,-0.2 1,-0.1 -1,-0.2 0.797 116.3 31.3 -68.2 -35.0 -0.1 -16.6 30.3 51 68 A T T 4 S+ 0 0 9 -3,-0.2 228,-2.5 1,-0.2 2,-0.7 0.859 125.3 43.1 -88.5 -39.4 1.7 -18.3 27.4 52 69 A F E < S-C 278 0A 2 -4,-2.4 226,-0.2 -7,-0.3 -1,-0.2 -0.802 84.1-163.9-114.1 85.3 4.0 -15.4 26.4 53 70 A S E -C 277 0A 0 224,-2.4 224,-2.1 -2,-0.7 -3,-0.1 -0.327 23.9-151.3 -71.9 149.9 5.4 -14.0 29.6 54 71 A S S S+ 0 0 6 222,-0.2 3,-0.1 -5,-0.2 -1,-0.1 0.325 78.1 93.5 -96.9 1.8 7.0 -10.6 29.9 55 72 A D + 0 0 22 222,-0.2 -2,-0.1 1,-0.2 17,-0.1 -0.775 50.9 177.7 -95.3 88.7 9.1 -11.8 32.9 56 73 A P > + 0 0 64 0, 0.0 2,-1.9 0, 0.0 3,-0.8 0.749 64.7 83.1 -74.4 -13.9 12.2 -12.9 31.0 57 74 A T T 3 + 0 0 55 1,-0.2 6,-0.0 15,-0.2 -3,-0.0 -0.479 62.2 96.5 -83.0 68.0 13.8 -13.9 34.4 58 75 A R T 3 + 0 0 118 -2,-1.9 -1,-0.2 6,-0.1 5,-0.0 0.408 55.3 84.0-132.8 -12.9 12.1 -17.3 34.5 59 76 A V S < S+ 0 0 99 -3,-0.8 2,-0.3 2,-0.1 -2,-0.1 0.237 93.4 48.6 -81.3 10.9 14.9 -19.5 33.0 60 77 A I S > S- 0 0 131 3,-0.1 3,-0.7 0, 0.0 -1,-0.0 -0.993 84.6-103.1-149.2 155.0 16.6 -19.8 36.5 61 78 A E T 3 S+ 0 0 177 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.095 95.7 17.5 -65.2 162.3 15.7 -20.6 40.2 62 79 A G T 3 S+ 0 0 94 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.602 95.6 131.4 50.5 17.0 15.3 -18.2 43.1 63 80 A A < + 0 0 46 -3,-0.7 -1,-0.2 -6,-0.0 -3,-0.1 -0.842 29.0 169.5-107.0 131.3 14.9 -15.4 40.6 64 81 A S - 0 0 101 -2,-0.4 -6,-0.1 -3,-0.1 -3,-0.0 -0.989 42.4 -85.7-140.8 147.7 12.1 -12.8 40.6 65 82 A P - 0 0 33 0, 0.0 3,-0.1 0, 0.0 -10,-0.0 -0.022 51.3 -89.7 -62.7 150.8 11.9 -9.6 38.4 66 83 A T > - 0 0 79 1,-0.1 3,-1.3 2,-0.1 6,-0.2 -0.325 55.5-105.1 -58.2 133.4 13.5 -6.3 39.4 67 84 A P T 3 S+ 0 0 44 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.272 99.4 22.6 -73.2 148.3 11.0 -4.3 41.5 68 85 A G T 3 S+ 0 0 3 1,-0.1 2,-1.4 148,-0.1 -2,-0.1 0.200 88.3 121.1 85.3 -15.4 9.1 -1.3 40.1 69 86 A M X + 0 0 33 -3,-1.3 3,-1.7 1,-0.2 -1,-0.1 -0.604 35.9 176.9 -91.0 89.5 9.7 -2.6 36.6 70 87 A I G > S+ 0 0 20 -2,-1.4 3,-0.9 1,-0.3 -1,-0.2 0.723 72.3 64.8 -71.6 -21.9 6.2 -3.0 35.3 71 88 A H G 3 S+ 0 0 100 1,-0.2 -1,-0.3 -16,-0.0 -2,-0.1 0.497 103.0 51.4 -73.0 -5.6 7.2 -4.1 31.7 72 89 A E G < S+ 0 0 38 -3,-1.7 2,-0.4 -6,-0.2 -1,-0.2 0.146 94.4 82.8-122.7 12.8 8.8 -7.3 33.2 73 90 A I < - 0 0 17 -3,-0.9 -7,-0.0 -18,-0.1 0, 0.0 -0.949 61.2-144.1-128.9 143.3 5.9 -8.6 35.4 74 91 A D > - 0 0 22 -2,-0.4 4,-2.1 1,-0.1 3,-0.3 -0.535 40.4 -45.5 -98.0 164.0 2.9 -10.7 34.5 75 92 A P T 4 S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 258,-0.0 -0.366 114.7 24.9 -52.2 145.3 -0.7 -10.8 35.8 76 93 A P T > S+ 0 0 87 0, 0.0 4,-1.5 0, 0.0 3,-0.3 -0.977 128.4 44.7 -88.0 -15.0 -1.8 -10.7 38.5 77 94 A E H > S+ 0 0 114 -3,-0.3 4,-2.0 1,-0.2 5,-0.2 0.885 111.3 60.7 -52.5 -37.7 1.1 -8.9 39.9 78 95 A H H X S+ 0 0 6 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.915 102.0 47.5 -56.5 -54.4 1.1 -6.7 36.9 79 96 A R H > S+ 0 0 164 -3,-0.3 4,-2.5 1,-0.2 5,-0.2 0.921 111.1 51.4 -52.1 -54.0 -2.4 -5.2 37.4 80 97 A A H X S+ 0 0 36 -4,-1.5 4,-1.4 1,-0.2 -1,-0.2 0.894 115.0 42.0 -54.6 -46.1 -1.8 -4.4 41.1 81 98 A L H X S+ 0 0 2 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.807 112.1 53.1 -77.1 -30.4 1.4 -2.5 40.3 82 99 A R H X S+ 0 0 53 -4,-2.4 4,-3.4 -5,-0.2 5,-0.3 0.933 105.9 53.7 -70.0 -43.7 0.2 -0.7 37.2 83 100 A K H X S+ 0 0 65 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.929 109.5 49.6 -51.3 -47.9 -2.9 0.7 39.1 84 101 A V H X S+ 0 0 0 -4,-1.4 4,-0.8 -5,-0.2 -2,-0.2 0.963 114.6 43.0 -56.0 -56.7 -0.5 2.1 41.8 85 102 A V H >X S+ 0 0 1 -4,-2.0 4,-3.5 1,-0.2 3,-1.4 0.931 113.4 51.0 -59.4 -50.7 1.8 3.8 39.2 86 103 A S H 3< S+ 0 0 39 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.901 103.4 60.4 -49.7 -43.0 -1.1 5.1 37.0 87 104 A S H 3< S+ 0 0 57 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.2 0.754 116.0 33.3 -63.1 -22.3 -2.6 6.6 40.2 88 105 A A H << S+ 0 0 2 -3,-1.4 2,-1.1 -4,-0.8 -2,-0.2 0.811 119.8 49.8 -91.9 -45.7 0.6 8.7 40.5 89 106 A F S < S+ 0 0 12 -4,-3.5 -1,-0.2 -5,-0.1 -2,-0.1 -0.681 89.2 178.9 -99.0 77.0 1.4 9.1 36.8 90 107 A T > - 0 0 37 -2,-1.1 4,-1.6 -3,-0.2 5,-0.1 -0.363 43.9-116.3 -90.7 156.4 -2.1 10.4 35.8 91 108 A P H > S+ 0 0 103 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.820 119.2 48.1 -48.9 -37.9 -3.7 11.5 32.5 92 109 A R H > S+ 0 0 166 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.886 102.9 60.2 -79.9 -45.1 -4.2 15.0 34.0 93 110 A T H 4 S+ 0 0 19 1,-0.2 -1,-0.2 2,-0.2 -4,-0.1 0.908 113.1 40.3 -40.7 -46.2 -0.7 15.1 35.3 94 111 A I H >< S+ 0 0 5 -4,-1.6 3,-2.3 1,-0.2 4,-0.3 0.918 109.5 53.5 -77.3 -49.1 0.5 14.8 31.7 95 112 A S H >< S+ 0 0 59 -4,-2.1 3,-0.8 1,-0.3 -1,-0.2 0.725 102.5 63.2 -64.4 -19.3 -2.0 17.0 29.8 96 113 A D T 3< S+ 0 0 92 -4,-1.5 -1,-0.3 1,-0.2 4,-0.3 0.432 89.4 68.1 -83.7 -0.9 -1.1 19.8 32.2 97 114 A L T <> S+ 0 0 25 -3,-2.3 4,-3.2 1,-0.1 5,-0.2 0.503 73.9 95.1 -92.1 -8.6 2.5 19.8 30.9 98 115 A E H <> S+ 0 0 52 -3,-0.8 4,-3.1 -4,-0.3 5,-0.2 0.894 81.4 46.8 -55.9 -54.8 1.4 21.1 27.5 99 116 A P H > S+ 0 0 94 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.876 117.0 45.7 -53.6 -39.8 2.0 24.9 28.1 100 117 A R H > S+ 0 0 97 -4,-0.3 4,-2.8 2,-0.2 5,-0.3 0.909 112.2 50.3 -69.2 -47.1 5.5 24.1 29.6 101 118 A I H X S+ 0 0 0 -4,-3.2 4,-2.4 2,-0.2 5,-0.2 0.968 114.9 45.1 -49.1 -52.9 6.3 21.7 26.7 102 119 A R H X S+ 0 0 52 -4,-3.1 4,-3.0 -5,-0.2 -2,-0.2 0.912 113.0 51.8 -57.9 -43.5 5.2 24.4 24.3 103 120 A D H X S+ 0 0 82 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.949 112.7 41.7 -60.9 -55.9 7.2 27.0 26.2 104 121 A V H X S+ 0 0 11 -4,-2.8 4,-2.5 2,-0.2 5,-0.3 0.898 115.2 53.2 -56.8 -43.5 10.5 25.1 26.3 105 122 A T H X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.3 5,-0.2 0.958 109.1 47.5 -59.8 -51.4 10.0 24.1 22.6 106 123 A R H X S+ 0 0 141 -4,-3.0 4,-1.3 1,-0.2 -1,-0.2 0.808 114.5 47.2 -61.4 -36.6 9.4 27.7 21.4 107 124 A S H X S+ 0 0 66 -4,-2.0 4,-0.9 -5,-0.2 -1,-0.2 0.906 113.2 46.3 -72.7 -41.9 12.5 28.9 23.3 108 125 A L H >< S+ 0 0 54 -4,-2.5 3,-0.7 1,-0.2 4,-0.3 0.938 116.5 46.0 -67.0 -43.8 14.8 26.2 22.2 109 126 A L H >< S+ 0 0 2 -4,-2.9 3,-1.0 -5,-0.3 -1,-0.2 0.796 103.2 64.5 -65.2 -32.5 13.6 26.6 18.6 110 127 A A H 3< S+ 0 0 39 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.778 105.5 45.1 -65.1 -26.6 13.9 30.4 18.9 111 128 A D T << S+ 0 0 107 -4,-0.9 2,-0.6 -3,-0.7 -1,-0.3 0.469 89.8 99.8 -96.5 -2.1 17.6 30.1 19.3 112 129 A A < - 0 0 5 -3,-1.0 4,-0.1 -4,-0.3 6,-0.0 -0.744 64.9-148.0 -88.7 119.4 18.1 27.6 16.5 113 130 A G - 0 0 22 -2,-0.6 -1,-0.1 2,-0.3 3,-0.1 0.438 41.4 -78.3 -62.0-146.8 19.3 29.3 13.3 114 131 A E S S+ 0 0 119 275,-0.3 272,-3.3 1,-0.2 2,-0.4 0.531 121.3 47.8-103.1 -8.0 18.4 28.0 9.9 115 132 A S E S+E 385 0B 83 270,-0.2 -2,-0.3 274,-0.1 2,-0.3 -0.991 78.1 120.3-133.6 119.2 20.9 25.2 10.0 116 133 A F E -E 384 0B 23 268,-1.6 268,-3.0 -2,-0.4 2,-0.6 -0.971 63.3 -90.2-168.4 166.8 21.1 23.0 13.2 117 134 A D E > -E 383 0B 10 -2,-0.3 4,-2.8 266,-0.3 5,-0.3 -0.823 27.1-152.8 -92.9 117.5 20.8 19.4 14.5 118 135 A L H >>S+ 0 0 1 264,-2.5 5,-2.5 -2,-0.6 4,-2.3 0.857 94.9 51.7 -60.7 -34.5 17.2 18.8 15.6 119 136 A V H 4>S+ 0 0 1 3,-0.2 5,-2.5 4,-0.2 -1,-0.2 0.986 114.0 41.4 -64.1 -53.5 18.3 16.2 18.1 120 137 A D H 45S+ 0 0 59 1,-0.2 -2,-0.2 3,-0.2 -1,-0.2 0.851 123.9 37.9 -63.7 -34.8 20.9 18.5 19.8 121 138 A V H <5S- 0 0 39 -4,-2.8 -1,-0.2 3,-0.1 -3,-0.2 0.917 138.4 -9.0 -86.3 -46.6 18.7 21.5 19.7 122 139 A L T X5S+ 0 0 0 -4,-2.3 4,-2.8 -5,-0.3 -3,-0.2 0.807 119.4 57.9-119.1 -56.4 15.2 20.1 20.4 123 140 A A T 4 S+ 0 0 30 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.796 106.4 66.3 -76.1 -29.2 16.7 18.6 25.7 126 143 A L H >X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 3,-0.9 0.991 106.6 37.8 -49.8 -69.4 13.0 19.0 25.4 127 144 A P H 3> S+ 0 0 1 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.739 115.6 51.8 -61.5 -28.3 12.1 15.6 27.0 128 145 A V H 3X S+ 0 0 15 -4,-1.0 4,-1.7 2,-0.2 -2,-0.2 0.819 110.4 49.7 -77.0 -29.8 14.8 15.6 29.7 129 146 A T H S+ 0 0 1 -4,-1.7 5,-2.3 2,-0.2 -2,-0.2 0.943 114.1 40.8 -66.7 -42.8 13.3 16.5 35.2 133 150 A E H ><5S+ 0 0 69 -4,-2.1 3,-1.0 3,-0.2 -2,-0.2 0.887 113.1 53.3 -68.5 -41.7 10.7 19.0 36.2 134 151 A L H 3<5S+ 0 0 12 -4,-2.6 61,-2.6 1,-0.3 62,-0.2 0.938 110.8 46.7 -56.1 -49.5 7.9 16.4 36.3 135 152 A L T 3<5S- 0 0 0 -4,-2.6 -1,-0.3 59,-0.2 -2,-0.2 0.420 113.2-132.2 -72.7 -2.5 10.0 14.4 38.7 136 153 A G T < 5 + 0 0 29 -3,-1.0 -3,-0.2 1,-0.2 -2,-0.1 0.726 47.3 160.2 58.2 29.1 10.5 17.8 40.4 137 154 A L < - 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0 0 85 1,-0.1 3,-2.2 -2,-0.1 6,-0.2 -0.775 31.4-146.2 -82.2 122.3 27.0 -3.1 19.4 160 177 A P T 3 S+ 0 0 54 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 0.657 95.8 64.9 -73.1 -13.7 24.9 -4.8 22.1 161 178 A T T 3 S+ 0 0 114 4,-0.1 -2,-0.0 3,-0.0 -3,-0.0 0.515 71.8 116.8 -83.7 -4.3 26.9 -8.0 21.9 162 179 A D X - 0 0 75 -3,-2.2 3,-2.3 1,-0.2 4,-0.3 -0.513 64.5-145.0 -60.1 117.3 30.0 -6.0 23.2 163 180 A P T 3 S+ 0 0 114 0, 0.0 4,-0.4 0, 0.0 3,-0.2 0.597 96.5 63.1 -70.3 -8.5 30.7 -7.7 26.6 164 181 A A T 3> S+ 0 0 45 1,-0.2 4,-2.2 2,-0.1 5,-0.1 0.558 82.2 87.2 -86.1 -11.5 31.7 -4.4 28.1 165 182 A L H <> S+ 0 0 37 -3,-2.3 4,-2.6 2,-0.2 5,-0.2 0.902 84.4 48.2 -51.2 -58.5 28.1 -3.1 27.6 166 183 A A H > S+ 0 0 66 -4,-0.3 4,-2.1 1,-0.2 5,-0.2 0.896 112.6 49.8 -59.0 -44.7 26.5 -4.3 30.8 167 184 A E H > S+ 0 0 132 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.915 112.3 48.1 -54.9 -48.8 29.4 -2.9 32.9 168 185 A R H X S+ 0 0 105 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.893 112.0 47.6 -62.9 -46.5 29.1 0.5 31.1 169 186 A I H >X S+ 0 0 52 -4,-2.6 4,-3.1 2,-0.2 3,-1.5 0.995 112.5 49.2 -54.9 -65.1 25.4 0.8 31.5 170 187 A A H 3X S+ 0 0 30 -4,-2.1 4,-2.1 1,-0.3 -2,-0.2 0.835 106.2 57.7 -43.5 -46.5 25.5 -0.2 35.2 171 188 A D H 3< S+ 0 0 119 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.845 118.0 31.3 -57.5 -37.8 28.3 2.4 35.8 172 189 A V H S+ 0 0 46 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.880 116.0 51.8 -63.7 -39.6 24.7 6.8 40.1 176 193 A L H X S+ 0 0 3 -4,-1.3 4,-1.3 1,-0.2 -2,-0.2 0.905 111.4 44.5 -63.5 -41.8 21.4 7.6 38.3 177 194 A T H X S+ 0 0 27 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.813 114.9 52.7 -70.4 -31.1 19.4 5.1 40.4 178 195 A A H X S+ 0 0 56 -4,-1.4 4,-1.6 2,-0.2 -2,-0.2 0.987 106.7 47.7 -63.9 -66.4 21.3 6.5 43.5 179 196 A Y H X S+ 0 0 26 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.799 117.8 45.6 -40.0 -41.4 20.5 10.2 42.9 180 197 A L H X S+ 0 0 0 -4,-1.3 4,-2.1 -5,-0.2 -1,-0.2 0.851 107.0 53.4 -80.1 -40.9 16.8 9.3 42.3 181 198 A K H X S+ 0 0 95 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.713 107.6 57.1 -66.4 -17.1 16.4 6.9 45.3 182 199 A A H X S+ 0 0 34 -4,-1.6 4,-2.2 2,-0.2 5,-0.3 0.894 103.9 50.7 -71.8 -46.1 17.7 9.9 47.3 183 200 A R H X S+ 0 0 39 -4,-1.1 4,-2.2 1,-0.2 -2,-0.2 0.917 112.0 46.3 -56.8 -47.0 14.9 12.0 45.9 184 201 A C H X S+ 0 0 0 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.868 109.3 58.1 -62.1 -39.8 12.3 9.4 46.9 185 202 A A H >X S+ 0 0 50 -4,-1.3 4,-1.2 1,-0.2 3,-0.6 0.962 114.7 33.1 -50.6 -62.3 14.0 9.1 50.3 186 203 A E H 3X S+ 0 0 102 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.766 113.2 61.4 -72.6 -30.5 13.6 12.7 51.3 187 204 A R H 3< S+ 0 0 21 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.719 101.1 54.2 -71.2 -19.4 10.3 13.1 49.4 188 205 A R H << S+ 0 0 102 -4,-1.3 -2,-0.2 -3,-0.6 -1,-0.2 0.934 112.3 44.1 -72.1 -45.7 8.8 10.5 51.7 189 206 A A H < S+ 0 0 88 -4,-1.2 -2,-0.2 1,-0.3 -1,-0.1 0.829 136.9 12.4 -62.7 -37.6 9.9 12.6 54.7 190 207 A D S < S- 0 0 130 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 -0.547 85.0-159.6-148.0 78.8 8.7 15.8 53.2 191 208 A P - 0 0 57 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.096 8.7-174.0 -55.1 150.2 6.4 15.4 50.1 192 209 A G - 0 0 34 2,-0.2 6,-0.0 -5,-0.1 -56,-0.0 -0.535 45.6 -84.0-124.0-162.2 5.7 18.0 47.3 193 210 A D S S+ 0 0 157 -2,-0.2 2,-0.1 4,-0.1 -57,-0.1 0.264 91.6 109.7 -89.3 14.1 3.5 18.3 44.2 194 211 A D S > S- 0 0 22 -59,-0.1 4,-2.1 -58,-0.1 -59,-0.2 -0.378 82.3-107.1 -89.8 166.6 6.0 16.4 42.1 195 212 A L H > S+ 0 0 0 -61,-2.6 4,-2.9 2,-0.2 -60,-0.2 0.886 116.3 54.7 -62.9 -42.4 5.8 12.9 40.6 196 213 A I H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.935 108.6 51.1 -56.8 -45.7 8.3 11.2 42.9 197 214 A S H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.961 111.1 47.8 -51.0 -56.1 6.2 12.5 45.8 198 215 A R H < S+ 0 0 76 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.855 111.0 52.0 -53.3 -42.0 3.1 11.1 44.2 199 216 A L H >< S+ 0 0 0 -4,-2.9 3,-0.7 1,-0.2 10,-0.3 0.943 114.6 40.1 -65.1 -46.2 4.9 7.7 43.6 200 217 A V H 3< S+ 0 0 8 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.747 117.7 49.6 -75.2 -20.4 6.0 7.4 47.2 201 218 A L T 3< S+ 0 0 104 -4,-2.2 -1,-0.2 -5,-0.3 2,-0.2 0.477 91.0 116.0 -89.0 -2.7 2.6 8.7 48.6 202 219 A A < + 0 0 9 -3,-0.7 7,-0.6 -4,-0.5 2,-0.3 -0.476 32.3 161.2 -79.7 134.6 0.8 6.2 46.3 203 220 A E E +G 208 0C 120 -2,-0.2 2,-0.4 5,-0.2 5,-0.2 -0.893 5.8 172.4-153.7 124.7 -1.4 3.4 47.6 204 221 A V E > S-G 207 0C 33 3,-2.3 3,-2.6 -2,-0.3 -120,-0.1 -1.000 72.9 -20.1-135.6 125.9 -4.1 1.5 45.7 205 222 A D T 3 S- 0 0 135 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 0.703 128.0 -48.0 43.7 35.6 -5.9 -1.6 47.0 206 223 A G T 3 S+ 0 0 62 1,-0.3 2,-0.4 -126,-0.0 -1,-0.3 0.145 114.7 114.7 100.2 -17.2 -3.2 -2.3 49.6 207 224 A R E < +G 204 0C 75 -3,-2.6 -3,-2.3 -127,-0.1 -1,-0.3 -0.722 34.1 156.4 -92.5 134.2 -0.3 -2.0 47.2 208 225 A A E -G 203 0C 42 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.757 36.3 -99.8-138.6-170.4 2.2 0.8 47.5 209 226 A L - 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