==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-JUN-07 2QBL . COMPND 2 MOLECULE: CYTOCHROME P450-CAM; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR K.VON KOENIG,T.M.MAKRIS,S.D.SLIGAR,I.SCHLICHTING . 405 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17091.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 278 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 7.9 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 . 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 . 17 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 154 38.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 0 4 0 0 2 0 3 1 0 1 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 4 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 0 ANTIPARALLEL BRIDGES PER LADDER . 3 1 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 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 10 A N 0 0 196 0, 0.0 2,-0.5 0, 0.0 49,-0.4 0.000 360.0 360.0 360.0-163.7 31.0 45.1 9.8 2 11 A L - 0 0 66 47,-0.1 47,-0.2 48,-0.1 3,-0.1 -0.891 360.0-132.6-106.0 128.0 27.9 46.9 8.4 3 12 A A - 0 0 29 45,-2.8 49,-0.0 -2,-0.5 46,-0.0 -0.487 40.8 -86.2 -75.7 144.2 27.2 46.9 4.7 4 13 A P - 0 0 122 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.144 50.3-101.9 -49.7 144.6 26.3 50.3 3.2 5 14 A L - 0 0 58 -3,-0.1 6,-0.1 1,-0.1 47,-0.0 -0.572 35.6-120.5 -74.5 117.0 22.6 51.1 3.4 6 15 A P > - 0 0 33 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.238 23.3-118.3 -54.6 144.1 20.8 50.5 0.1 7 16 A P T 3 S+ 0 0 141 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.713 110.7 58.0 -59.7 -22.4 19.2 53.8 -1.2 8 17 A H T 3 S+ 0 0 40 2,-0.1 294,-0.2 1,-0.0 -3,-0.0 0.550 88.0 89.6 -86.7 -4.6 15.7 52.3 -1.1 9 18 A V S < S- 0 0 6 -3,-1.7 2,-0.1 292,-0.1 5,-0.1 -0.817 76.4-133.5 -97.5 116.7 15.9 51.6 2.6 10 19 A P > - 0 0 48 0, 0.0 3,-1.6 0, 0.0 4,-0.2 -0.379 14.8-126.1 -66.9 142.2 14.7 54.4 4.9 11 20 A E G > S+ 0 0 165 1,-0.3 3,-1.1 2,-0.2 35,-0.1 0.734 104.2 65.3 -61.3 -25.2 17.0 55.1 7.9 12 21 A H G 3 S+ 0 0 147 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.610 97.8 55.4 -76.3 -9.6 14.2 54.8 10.4 13 22 A L G < S+ 0 0 16 -3,-1.6 33,-3.2 32,-0.1 2,-0.4 0.367 79.8 116.4-101.6 3.4 13.9 51.1 9.7 14 23 A V B < +a 46 0A 36 -3,-1.1 2,-0.3 31,-0.2 33,-0.2 -0.621 28.7 161.4 -79.7 124.1 17.5 50.2 10.3 15 24 A F - 0 0 66 31,-3.0 2,-2.4 -2,-0.4 30,-0.1 -0.883 32.6-143.1-142.4 103.1 18.1 47.8 13.2 16 25 A D + 0 0 63 -2,-0.3 2,-0.4 31,-0.2 31,-0.1 -0.332 33.4 166.4 -72.8 66.1 21.6 46.2 13.0 17 26 A F - 0 0 7 -2,-2.4 2,-0.7 32,-0.1 32,-0.3 -0.657 25.7-150.8 -83.5 131.7 20.7 42.7 14.3 18 27 A D > - 0 0 46 -2,-0.4 3,-1.5 3,-0.2 -2,-0.0 -0.876 5.5-166.0-105.5 103.3 23.4 40.0 13.8 19 28 A M T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 14,-0.0 0.682 89.4 50.1 -62.9 -17.3 21.7 36.6 13.4 20 29 A Y T 3 S+ 0 0 46 1,-0.2 364,-0.4 365,-0.0 -1,-0.3 0.504 131.0 13.3 -98.2 -5.6 25.1 34.8 13.9 21 30 A N S < S- 0 0 105 -3,-1.5 -1,-0.2 362,-0.1 -2,-0.2 -0.304 79.1-164.6-166.4 68.1 26.1 36.7 17.0 22 31 A P > - 0 0 3 0, 0.0 3,-1.5 0, 0.0 11,-0.1 -0.311 24.9-126.2 -60.9 140.9 23.1 38.6 18.6 23 32 A S T 3 S+ 0 0 123 1,-0.3 3,-0.4 9,-0.1 9,-0.1 0.783 107.4 49.3 -60.1 -31.0 24.1 41.3 21.1 24 33 A N T > S+ 0 0 55 8,-0.2 3,-1.6 1,-0.2 -1,-0.3 0.099 72.0 123.2 -97.9 24.5 21.8 40.0 23.9 25 34 A L G X + 0 0 27 -3,-1.5 3,-2.0 1,-0.3 357,-0.3 0.788 60.5 70.2 -54.8 -32.2 23.0 36.4 23.5 26 35 A S G 3 S+ 0 0 101 -3,-0.4 -1,-0.3 1,-0.3 3,-0.1 0.799 93.7 55.9 -58.3 -31.0 24.0 36.2 27.2 27 36 A A G < S- 0 0 51 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.428 132.3 -72.3 -82.5 2.7 20.4 36.3 28.3 28 37 A G <> - 0 0 10 -3,-2.0 4,-2.4 -4,-0.2 -1,-0.3 -0.062 43.1 -99.0 115.1 141.8 19.6 33.2 26.2 29 38 A V H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.902 122.5 49.1 -62.5 -42.2 19.3 32.9 22.4 30 39 A Q H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.931 113.5 48.2 -62.5 -42.2 15.5 33.1 22.2 31 40 A E H > S+ 0 0 55 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.871 107.7 56.7 -63.4 -37.2 15.7 36.2 24.5 32 41 A A H >< S+ 0 0 1 -4,-2.4 3,-0.8 1,-0.2 -2,-0.2 0.922 111.4 41.3 -60.4 -45.5 18.4 37.6 22.2 33 42 A W H >< S+ 0 0 0 -4,-2.3 3,-2.2 1,-0.2 -1,-0.2 0.827 102.8 69.6 -71.3 -31.7 16.1 37.4 19.2 34 43 A A H >< S+ 0 0 22 -4,-2.1 3,-2.3 1,-0.3 -1,-0.2 0.657 77.2 80.9 -62.6 -14.3 13.1 38.6 21.2 35 44 A V G X< S+ 0 0 16 -3,-0.8 3,-1.5 -4,-0.6 -1,-0.3 0.811 80.8 67.7 -61.3 -25.4 14.8 42.0 21.3 36 45 A L G < S+ 0 0 0 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.598 95.8 56.7 -68.4 -9.9 13.4 42.4 17.8 37 46 A Q G < S+ 0 0 19 -3,-2.3 -1,-0.3 -4,-0.1 -2,-0.2 0.120 77.7 126.8-109.2 19.7 9.9 42.5 19.5 38 47 A E S X S- 0 0 94 -3,-1.5 3,-2.2 1,-0.1 -3,-0.0 -0.369 76.5-103.3 -74.9 159.6 10.5 45.4 21.9 39 48 A S T 3 S+ 0 0 125 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.702 119.6 53.8 -55.4 -23.4 8.0 48.3 21.9 40 49 A N T 3 S+ 0 0 114 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.356 90.1 92.0 -95.7 4.7 10.5 50.5 19.9 41 50 A V S < S- 0 0 11 -3,-2.2 4,-0.1 -6,-0.1 -28,-0.1 -0.887 71.3-129.7-108.5 129.3 11.0 48.1 17.0 42 51 A P - 0 0 50 0, 0.0 3,-0.1 0, 0.0 15,-0.1 -0.168 27.1-108.8 -66.1 163.1 8.9 48.1 13.8 43 52 A D S S+ 0 0 47 1,-0.2 14,-2.8 256,-0.1 15,-0.5 0.777 108.9 32.3 -65.4 -28.6 7.3 45.0 12.4 44 53 A L E S+ B 0 56A 5 12,-0.2 2,-0.3 13,-0.1 -1,-0.2 -0.988 77.1 172.0-134.4 122.4 9.8 44.9 9.5 45 54 A V E - B 0 55A 0 10,-2.2 10,-1.8 -2,-0.4 2,-0.5 -0.849 26.7-128.8-128.8 164.2 13.4 46.2 9.8 46 55 A W E -aB 14 54A 11 -33,-3.2 -31,-3.0 -2,-0.3 2,-0.4 -0.951 17.9-161.7-115.4 130.7 16.6 46.3 7.9 47 56 A T E - B 0 53A 0 6,-2.7 6,-2.2 -2,-0.5 -31,-0.2 -0.925 14.6-155.1-111.8 138.1 19.9 45.1 9.3 48 57 A R > + 0 0 85 -2,-0.4 -45,-2.8 4,-0.2 3,-0.6 0.441 66.0 105.8 -87.0 -1.1 23.3 46.0 7.8 49 58 A C G > S+ 0 0 15 -32,-0.3 3,-2.2 1,-0.2 -2,-0.1 -0.401 77.1 16.7 -78.2 158.5 24.9 42.9 9.3 50 59 A N G 3 S- 0 0 46 -49,-0.4 31,-0.3 1,-0.3 -1,-0.2 0.811 141.8 -45.5 50.0 39.4 25.8 39.8 7.2 51 60 A G G < S- 0 0 63 -3,-0.6 -1,-0.3 -50,-0.3 -2,-0.1 0.171 105.1 -73.4 95.1 -19.1 25.6 41.7 3.9 52 61 A G < + 0 0 4 -3,-2.2 256,-0.3 1,-0.1 2,-0.3 0.412 64.1 160.3 99.9 125.2 22.4 43.5 4.6 53 62 A H E -B 47 0A 0 -6,-2.2 -6,-2.7 254,-0.1 256,-0.2 -0.985 36.7 -97.1-169.9 160.3 18.8 42.1 4.7 54 63 A W E -Bc 46 309A 0 254,-2.8 256,-2.6 -2,-0.3 2,-0.3 -0.363 29.2-158.5 -79.9 163.7 15.3 42.5 5.9 55 64 A I E -Bc 45 310A 0 -10,-1.8 -10,-2.2 254,-0.2 2,-0.5 -0.931 9.6-148.4-147.4 119.8 13.8 40.9 9.0 56 65 A A E -B 44 0A 0 254,-2.2 -12,-0.2 -2,-0.3 259,-0.1 -0.795 14.4-173.3 -86.3 128.4 10.2 40.3 9.7 57 66 A T + 0 0 0 -14,-2.8 2,-0.4 -2,-0.5 -13,-0.1 0.461 55.8 67.1-104.0 -2.8 9.8 40.5 13.5 58 67 A R S > S- 0 0 9 -15,-0.5 4,-2.4 1,-0.1 3,-0.4 -0.937 76.1-126.3-125.8 145.2 6.1 39.4 13.9 59 68 A G H > S+ 0 0 0 -2,-0.4 4,-2.8 256,-0.3 5,-0.3 0.849 108.1 59.5 -52.0 -39.9 4.2 36.1 13.4 60 69 A Q H > S+ 0 0 108 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.936 111.6 38.1 -56.8 -50.0 1.6 37.8 11.2 61 70 A L H > S+ 0 0 0 -3,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.853 115.2 54.2 -70.7 -36.2 4.2 39.0 8.6 62 71 A I H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.939 111.8 44.4 -64.0 -46.3 6.3 35.8 8.9 63 72 A R H X S+ 0 0 57 -4,-2.8 4,-1.5 -5,-0.2 -2,-0.2 0.963 113.3 50.8 -62.1 -51.1 3.2 33.6 8.2 64 73 A E H X S+ 0 0 67 -4,-2.2 4,-1.7 -5,-0.3 -2,-0.2 0.893 111.3 47.8 -53.6 -45.5 2.1 35.9 5.3 65 74 A A H < S+ 0 0 1 -4,-2.4 7,-0.3 1,-0.2 -1,-0.2 0.901 110.1 51.0 -65.2 -43.0 5.5 35.8 3.6 66 75 A Y H < S+ 0 0 7 -4,-2.2 279,-0.5 1,-0.2 -1,-0.2 0.753 110.9 50.9 -67.0 -22.0 5.9 32.1 3.9 67 76 A E H < S+ 0 0 112 -4,-1.5 2,-1.3 1,-0.2 -1,-0.2 0.821 100.3 66.4 -82.3 -32.3 2.4 31.7 2.3 68 77 A D >X + 0 0 38 -4,-1.7 4,-2.4 -5,-0.2 3,-0.6 -0.611 53.1 160.5 -93.7 79.0 3.2 34.0 -0.6 69 78 A Y T 34 + 0 0 65 -2,-1.3 -1,-0.2 1,-0.2 5,-0.1 0.624 67.8 71.0 -73.5 -12.0 5.9 32.1 -2.6 70 79 A R T 34 S+ 0 0 175 -3,-0.1 -1,-0.2 1,-0.1 3,-0.2 0.882 115.0 23.2 -69.9 -38.9 5.2 34.2 -5.7 71 80 A H T <4 S+ 0 0 52 -3,-0.6 222,-1.9 1,-0.2 2,-0.7 0.787 126.9 49.9 -95.5 -34.3 6.8 37.2 -4.1 72 81 A F E < S-D 292 0A 0 -4,-2.4 -1,-0.2 -7,-0.3 220,-0.2 -0.819 78.9-164.5-112.7 93.1 9.1 35.5 -1.5 73 82 A S E > -D 291 0A 4 218,-2.4 218,-2.0 -2,-0.7 3,-0.5 -0.441 24.2-147.6 -82.0 147.6 11.1 32.7 -3.3 74 83 A S T 3 S+ 0 0 1 216,-0.2 -1,-0.1 1,-0.2 215,-0.1 0.376 76.5 100.8 -89.5 2.6 13.0 29.9 -1.6 75 84 A E T 3 S+ 0 0 138 1,-0.3 -1,-0.2 216,-0.2 215,-0.1 0.813 97.0 26.0 -57.0 -32.1 15.6 29.9 -4.4 76 85 A C S < S+ 0 0 8 -3,-0.5 -1,-0.3 1,-0.1 9,-0.2 -0.715 77.5 156.4-134.0 78.3 17.9 31.8 -2.1 77 86 A P + 0 0 2 0, 0.0 212,-2.5 0, 0.0 2,-0.3 0.513 48.7 72.7 -83.6 -11.6 16.8 30.8 1.5 78 87 A F S S- 0 0 16 210,-0.2 6,-0.5 3,-0.1 7,-0.1 -0.791 74.9-115.1-112.1 155.2 19.9 31.5 3.5 79 88 A I S S+ 0 0 6 -2,-0.3 2,-0.2 4,-0.1 -28,-0.1 -0.948 90.0 62.6-117.8 134.8 21.8 34.6 4.7 80 89 A P S >> S- 0 0 27 0, 0.0 4,-2.2 0, 0.0 3,-0.7 0.536 89.1-127.8 -56.0 162.1 24.7 35.5 3.8 81 90 A R H 3> S+ 0 0 88 -31,-0.3 4,-2.6 1,-0.3 5,-0.2 0.849 108.3 56.6 -58.3 -35.8 23.7 35.9 0.1 82 91 A E H 3> S+ 0 0 130 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.829 108.0 47.7 -66.7 -32.5 26.6 33.6 -0.9 83 92 A A H <> S+ 0 0 6 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.894 112.5 48.9 -74.2 -40.4 25.3 30.9 1.3 84 93 A G H < S+ 0 0 0 -4,-2.2 -2,-0.2 -6,-0.5 -1,-0.2 0.879 111.5 49.4 -66.3 -37.3 21.8 31.4 -0.1 85 94 A E H < S+ 0 0 133 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.893 114.1 45.0 -68.8 -38.7 23.0 31.3 -3.7 86 95 A A H < S+ 0 0 18 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.792 89.2 103.7 -74.7 -28.2 25.0 28.1 -3.0 87 96 A Y < + 0 0 12 -4,-2.0 -9,-0.1 1,-0.1 98,-0.0 -0.360 34.2 150.4 -58.7 121.3 22.1 26.5 -1.2 88 97 A D + 0 0 31 -2,-0.2 -1,-0.1 143,-0.1 5,-0.1 0.166 13.6 143.8-141.9 21.4 20.5 23.9 -3.5 89 98 A F > - 0 0 4 145,-0.1 4,-2.3 1,-0.1 143,-0.2 -0.224 52.5 -88.4 -62.1 154.9 19.0 21.2 -1.4 90 99 A I T 4 S+ 0 0 1 141,-1.7 145,-0.2 1,-0.2 -1,-0.1 -0.941 98.3 1.5-116.2 138.5 15.8 19.6 -2.5 91 100 A P T >4 S+ 0 0 9 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 -0.988 123.6 63.6 -92.7 3.2 12.9 20.4 -2.0 92 101 A T T 34 S+ 0 0 26 1,-0.3 -2,-0.2 140,-0.1 -3,-0.1 0.750 99.2 54.1 -59.6 -29.3 13.8 23.5 0.1 93 102 A S T 3< S+ 0 0 13 -4,-2.3 2,-0.3 -18,-0.1 -1,-0.3 0.416 100.7 79.8 -87.0 5.6 15.6 25.4 -2.6 94 103 A M < - 0 0 15 -3,-1.8 -6,-0.0 -5,-0.1 -5,-0.0 -0.823 65.9-144.7-115.5 152.3 12.5 25.1 -4.9 95 104 A D > - 0 0 36 -2,-0.3 4,-1.6 1,-0.1 3,-0.3 -0.738 43.3 -60.8-107.9 158.2 9.2 27.0 -5.2 96 105 A P T 4 S+ 0 0 9 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.405 112.5 37.5 -65.5 156.4 5.9 25.4 -6.1 97 106 A P T >> S+ 0 0 116 0, 0.0 3,-0.7 0, 0.0 4,-0.5 -0.946 127.1 38.2 -78.7 -26.8 4.8 24.0 -8.5 98 107 A E T 34 S+ 0 0 112 -3,-0.3 4,-0.4 1,-0.2 3,-0.4 0.809 111.7 60.9 -52.3 -36.3 8.2 22.3 -9.1 99 108 A Q T >X S+ 0 0 0 -4,-1.6 3,-1.6 1,-0.2 4,-0.8 0.892 88.7 70.0 -60.0 -44.9 8.8 21.7 -5.4 100 109 A R H X> S+ 0 0 127 -3,-0.7 4,-1.0 1,-0.3 3,-1.0 0.816 87.8 61.6 -44.5 -48.5 5.7 19.6 -4.7 101 110 A Q H 3X S+ 0 0 41 -4,-0.5 4,-0.8 -3,-0.4 119,-0.4 0.788 103.8 51.0 -54.0 -31.6 6.8 16.4 -6.6 102 111 A F H <> S+ 0 0 2 -3,-1.6 4,-2.5 -4,-0.4 -1,-0.3 0.753 96.3 67.8 -80.7 -24.1 9.8 16.0 -4.3 103 112 A R H X S+ 0 0 1 -4,-0.8 3,-1.7 1,-0.2 4,-0.5 0.948 112.5 51.7 -63.8 -48.3 9.5 11.1 -2.2 106 115 A A H >X S+ 0 0 8 -4,-2.5 3,-1.8 1,-0.3 4,-1.4 0.900 102.6 61.0 -55.0 -41.7 11.0 12.7 0.9 107 116 A N H 3X S+ 0 0 56 -4,-2.6 4,-1.3 1,-0.3 7,-0.3 0.724 93.3 65.7 -59.6 -21.9 8.0 11.7 2.9 108 117 A Q H << S+ 0 0 98 -3,-1.7 -1,-0.3 -4,-0.6 -2,-0.2 0.730 112.5 31.4 -73.0 -22.6 8.8 8.1 2.2 109 118 A V H << S+ 0 0 2 -3,-1.8 -2,-0.2 -4,-0.5 -1,-0.2 0.572 136.0 21.0-112.0 -12.8 12.1 8.3 4.1 110 119 A V H < S+ 0 0 20 -4,-1.4 243,-0.5 100,-0.0 -3,-0.2 0.408 102.0 96.6-132.9 -4.2 11.3 10.8 6.9 111 120 A G S >X S- 0 0 0 -4,-1.3 3,-1.4 -5,-0.4 4,-0.9 0.029 95.5 -74.0 -78.1-170.5 7.5 10.8 7.1 112 121 A M H >> S+ 0 0 82 1,-0.3 4,-1.5 2,-0.2 3,-0.7 0.844 127.0 60.5 -55.7 -39.5 5.2 9.0 9.4 113 122 A P H 3> S+ 0 0 69 0, 0.0 4,-0.9 0, 0.0 -1,-0.3 0.769 104.7 50.5 -64.0 -20.0 5.7 5.6 7.7 114 123 A V H <> S+ 0 0 5 -3,-1.4 4,-0.9 -7,-0.3 -2,-0.2 0.710 103.0 60.2 -86.9 -21.4 9.4 5.8 8.6 115 124 A V H S+ 0 0 112 -4,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.895 112.6 49.0 -67.8 -42.0 11.1 0.2 18.4 121 130 A R H > S+ 0 0 127 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.889 109.7 53.5 -65.6 -38.2 14.7 1.1 17.8 122 131 A I H X S+ 0 0 1 -4,-2.7 4,-2.1 2,-0.2 5,-0.2 0.944 110.9 46.1 -59.8 -49.6 14.0 4.7 18.9 123 132 A Q H X S+ 0 0 72 -4,-1.9 4,-2.2 -5,-0.3 -2,-0.2 0.956 113.9 48.2 -57.5 -53.6 12.5 3.4 22.1 124 133 A E H X S+ 0 0 113 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.875 111.0 49.7 -55.7 -45.0 15.4 1.0 22.8 125 134 A L H X S+ 0 0 34 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.908 109.5 50.4 -64.7 -43.9 18.2 3.5 22.1 126 135 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 -5,-0.2 5,-0.2 0.939 114.1 45.4 -60.0 -47.4 16.7 6.2 24.3 127 136 A C H X S+ 0 0 23 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.892 114.3 46.9 -64.4 -42.2 16.4 3.7 27.2 128 137 A S H X S+ 0 0 60 -4,-2.4 4,-1.8 -5,-0.2 -1,-0.2 0.908 113.5 48.6 -67.8 -41.3 19.9 2.2 26.8 129 138 A L H X S+ 0 0 23 -4,-2.6 4,-0.9 -5,-0.2 -2,-0.2 0.903 115.4 44.4 -64.3 -42.6 21.5 5.6 26.5 130 139 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.2 3,-0.3 0.893 111.1 52.0 -71.0 -41.4 19.8 6.9 29.6 131 140 A E H < S+ 0 0 60 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.871 105.5 56.4 -63.8 -36.6 20.3 3.8 31.7 132 141 A S H < S+ 0 0 80 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.840 114.8 39.0 -64.2 -31.9 24.0 3.9 31.0 133 142 A L H >X S+ 0 0 15 -4,-0.9 3,-2.5 -3,-0.3 4,-0.7 0.850 95.5 83.5 -84.7 -38.2 24.2 7.4 32.3 134 143 A R G >< S+ 0 0 40 -4,-2.7 3,-1.0 1,-0.3 -2,-0.1 0.783 89.8 47.8 -34.5 -55.9 21.8 7.0 35.3 135 144 A P G 34 S+ 0 0 71 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.660 99.5 70.4 -67.9 -13.9 24.3 5.6 37.8 136 145 A Q G <4 S- 0 0 113 -3,-2.5 -2,-0.2 -4,-0.1 261,-0.1 0.790 87.0-145.8 -74.4 -27.9 26.9 8.3 37.1 137 146 A G S << S+ 0 0 8 -3,-1.0 260,-2.5 -4,-0.7 2,-0.3 0.543 73.7 53.4 73.9 5.1 24.9 11.1 38.7 138 147 A Q E +F 396 0B 119 -5,-0.4 2,-0.3 258,-0.3 258,-0.2 -0.986 56.5 167.5-163.9 158.3 26.2 13.5 36.0 139 148 A C E -F 395 0B 7 256,-1.8 256,-2.6 -2,-0.3 2,-0.9 -0.975 41.7-117.8-169.3 160.7 26.6 14.0 32.3 140 149 A N E >> -F 394 0B 86 -2,-0.3 4,-2.7 254,-0.2 3,-0.7 -0.848 37.4-162.5-105.5 87.4 27.5 16.4 29.5 141 150 A F H 3>>S+ 0 0 0 252,-1.9 5,-2.2 -2,-0.9 4,-1.7 0.777 78.0 59.0 -45.1 -42.5 24.0 16.3 28.0 142 151 A T H 34>S+ 0 0 14 1,-0.2 5,-1.8 251,-0.2 -1,-0.2 0.949 120.7 25.4 -58.1 -49.3 24.9 17.8 24.6 143 152 A E H <45S+ 0 0 119 -3,-0.7 -2,-0.2 3,-0.2 -1,-0.2 0.751 122.5 53.1 -87.2 -23.4 27.5 15.1 23.8 144 153 A D H <5S- 0 0 42 -4,-2.7 -3,-0.2 3,-0.1 -2,-0.2 0.642 134.5 -13.2 -87.6 -15.5 26.1 12.2 25.9 145 154 A Y T X5S+ 0 0 0 -4,-1.7 4,-2.6 -5,-0.3 -3,-0.2 0.425 122.5 64.6-147.4 -56.8 22.5 12.2 24.6 146 155 A A T 4 S+ 0 0 12 0, 0.0 4,-2.2 0, 0.0 5,-0.3 0.822 108.4 56.8 -58.1 -36.1 24.0 10.5 19.9 149 158 A F H X S+ 0 0 0 -4,-2.6 4,-1.6 2,-0.2 5,-0.2 0.992 117.0 28.4 -62.7 -64.9 20.3 9.8 20.2 150 159 A P H > S+ 0 0 4 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.876 123.8 51.4 -65.7 -37.0 18.9 11.7 17.1 151 160 A I H X S+ 0 0 2 -4,-1.9 4,-2.9 -5,-0.2 5,-0.2 0.928 108.9 47.9 -68.4 -44.4 22.1 11.2 15.1 152 161 A R H X S+ 0 0 88 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.863 110.7 53.3 -65.5 -33.1 22.4 7.4 15.6 153 162 A I H X S+ 0 0 9 -4,-1.6 4,-2.3 -5,-0.3 -1,-0.2 0.927 112.1 45.1 -66.3 -42.4 18.8 7.0 14.6 154 163 A F H X S+ 0 0 17 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.937 111.6 50.4 -66.2 -47.1 19.4 8.9 11.4 155 164 A M H X>S+ 0 0 2 -4,-2.9 5,-2.4 1,-0.2 4,-0.6 0.870 111.8 49.5 -60.3 -35.3 22.6 7.0 10.6 156 165 A L H ><5S+ 0 0 79 -4,-2.0 3,-0.8 -5,-0.2 -1,-0.2 0.946 112.6 47.4 -66.4 -48.1 20.8 3.7 11.1 157 166 A L H 3<5S+ 0 0 14 -4,-2.3 53,-2.5 1,-0.2 -2,-0.2 0.895 117.7 41.5 -57.5 -45.2 18.0 4.9 8.9 158 167 A A H 3<5S- 0 0 0 -4,-3.1 53,-0.3 51,-0.2 -1,-0.2 0.464 108.1-124.4 -85.5 -2.2 20.4 6.1 6.2 159 168 A G T <<5 + 0 0 33 -3,-0.8 -3,-0.2 -4,-0.6 -4,-0.1 0.893 60.0 143.8 60.4 42.5 22.7 3.1 6.5 160 169 A L < - 0 0 11 -5,-2.4 -1,-0.2 -6,-0.1 2,-0.1 -0.880 55.9 -99.3-113.4 145.1 25.8 5.1 7.2 161 170 A P > - 0 0 59 0, 0.0 3,-2.0 0, 0.0 4,-0.2 -0.394 21.4-133.7 -66.1 134.8 28.6 4.1 9.6 162 171 A E G > S+ 0 0 99 1,-0.3 3,-1.6 2,-0.2 -7,-0.0 0.771 102.2 69.1 -58.3 -28.2 28.6 5.7 13.0 163 172 A E G 3 S+ 0 0 165 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.617 90.5 63.7 -68.9 -9.1 32.3 6.5 12.8 164 173 A D G <> S+ 0 0 39 -3,-2.0 4,-2.3 1,-0.2 -1,-0.3 0.541 77.4 91.1 -89.3 -8.5 31.5 9.0 10.1 165 174 A I H <> S+ 0 0 28 -3,-1.6 4,-3.3 -4,-0.2 5,-0.3 0.916 78.4 56.2 -54.8 -50.8 29.5 11.2 12.5 166 175 A P H > S+ 0 0 95 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.904 113.6 41.1 -49.7 -46.1 32.3 13.5 13.6 167 176 A H H > S+ 0 0 98 -4,-0.3 4,-2.2 -3,-0.2 -2,-0.2 0.939 117.6 45.5 -68.2 -49.7 33.1 14.5 10.1 168 177 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.889 111.6 52.9 -63.4 -39.4 29.5 14.9 8.9 169 178 A K H X S+ 0 0 20 -4,-3.3 4,-2.1 -5,-0.2 -1,-0.2 0.867 108.4 51.3 -64.9 -36.0 28.5 16.8 12.1 170 179 A Y H X S+ 0 0 91 -4,-1.4 4,-1.2 -5,-0.3 -2,-0.2 0.966 111.4 45.8 -65.1 -51.8 31.3 19.2 11.5 171 180 A L H X S+ 0 0 4 -4,-2.2 4,-0.6 1,-0.2 3,-0.5 0.899 112.3 51.7 -57.8 -43.6 30.3 20.0 7.9 172 181 A T H >X S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.2 4,-0.8 0.932 106.3 53.2 -61.2 -45.8 26.6 20.3 8.8 173 182 A D H 3X S+ 0 0 29 -4,-2.1 4,-3.0 1,-0.3 -1,-0.2 0.747 100.3 62.9 -62.5 -23.4 27.4 22.8 11.6 174 183 A Q H 3< S+ 0 0 10 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.736 101.9 50.9 -75.4 -18.4 29.3 24.9 9.1 175 184 A M H << S+ 0 0 5 -3,-1.5 -1,-0.2 -4,-0.6 -2,-0.2 0.668 124.2 26.9 -89.0 -18.3 26.1 25.5 7.1 176 185 A T H < S+ 0 0 2 -4,-0.8 210,-2.1 -3,-0.2 211,-0.5 0.737 141.1 11.3-112.2 -36.1 24.1 26.6 10.1 177 186 A R S < S- 0 0 27 -4,-3.0 -2,-0.2 208,-0.2 -3,-0.1 -0.443 81.5-161.9-143.3 63.7 26.6 28.1 12.6 178 187 A P - 0 0 56 0, 0.0 -4,-0.1 0, 0.0 5,-0.1 -0.110 16.4-153.4 -51.9 139.8 29.9 28.5 10.7 179 188 A D - 0 0 98 3,-0.1 -5,-0.1 0, 0.0 -6,-0.0 0.448 50.6-103.8 -92.5 -3.9 33.1 28.9 12.7 180 189 A G S S+ 0 0 70 2,-0.4 3,-0.1 -6,-0.1 -6,-0.0 0.238 101.6 98.9 101.8 -13.4 34.7 30.8 9.8 181 190 A S S S+ 0 0 69 1,-0.2 2,-0.4 2,-0.0 -7,-0.0 0.754 87.7 35.3 -77.5 -25.2 37.0 28.0 8.6 182 191 A M S S- 0 0 38 -8,-0.1 -2,-0.4 -11,-0.0 -1,-0.2 -0.990 72.2-136.2-135.1 140.8 34.6 27.1 5.8 183 192 A T > - 0 0 70 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.450 36.5-109.1 -82.3 162.9 32.2 28.9 3.5 184 193 A F H > S+ 0 0 17 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.941 121.3 55.2 -58.6 -44.8 28.8 27.4 3.0 185 194 A A H > S+ 0 0 44 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.866 108.2 48.1 -54.7 -41.4 29.8 26.5 -0.6 186 195 A E H > S+ 0 0 88 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.891 111.9 48.2 -68.7 -40.7 32.8 24.6 0.7 187 196 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.888 112.6 49.7 -66.6 -39.0 30.8 22.7 3.3 188 197 A K H X S+ 0 0 37 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.926 109.2 51.9 -64.1 -46.0 28.2 21.8 0.7 189 198 A E H X S+ 0 0 136 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.893 110.8 47.9 -57.7 -43.0 31.0 20.7 -1.7 190 199 A A H X S+ 0 0 25 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.880 109.1 52.9 -67.2 -39.6 32.4 18.4 1.0 191 200 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.919 112.9 44.4 -63.1 -42.4 29.0 17.0 1.9 192 201 A Y H X S+ 0 0 11 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.826 105.2 62.1 -70.8 -30.7 28.4 16.1 -1.8 193 202 A D H < S+ 0 0 124 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.900 110.4 42.1 -59.6 -37.7 32.0 14.7 -2.0 194 203 A Y H X S+ 0 0 37 -4,-1.7 4,-0.7 1,-0.1 -2,-0.2 0.910 119.5 42.2 -73.7 -46.0 30.9 12.2 0.6 195 204 A L H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 3,-0.3 0.862 96.1 72.1 -73.3 -41.7 27.4 11.5 -0.9 196 205 A I H X S+ 0 0 94 -4,-2.8 4,-2.0 1,-0.2 5,-0.2 0.896 102.0 42.9 -44.6 -54.7 28.0 11.2 -4.6 197 206 A P H > S+ 0 0 71 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.879 113.8 51.7 -62.4 -36.6 29.9 7.8 -4.5 198 207 A I H X S+ 0 0 23 -4,-0.7 4,-2.1 -3,-0.3 -2,-0.2 0.861 109.2 50.8 -67.1 -36.7 27.4 6.3 -2.0 199 208 A I H X S+ 0 0 4 -4,-2.5 4,-0.7 2,-0.2 -1,-0.2 0.892 110.7 48.4 -68.4 -40.0 24.5 7.3 -4.2 200 209 A E H >X S+ 0 0 107 -4,-2.0 4,-1.5 -5,-0.3 3,-0.7 0.931 111.9 49.6 -66.3 -43.7 26.1 5.7 -7.2 201 210 A Q H 3X S+ 0 0 100 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.893 112.0 47.5 -61.6 -41.9 26.8 2.5 -5.3 202 211 A R H 3< S+ 0 0 42 -4,-2.1 -1,-0.2 1,-0.2 5,-0.2 0.551 108.4 55.7 -78.7 -8.2 23.2 2.3 -4.0 203 212 A R H << S+ 0 0 77 -3,-0.7 -1,-0.2 -4,-0.7 -2,-0.2 0.738 114.1 39.2 -91.2 -28.4 21.8 2.9 -7.5 204 213 A Q H < S+ 0 0 144 -4,-1.5 -2,-0.2 1,-0.3 -3,-0.1 0.836 134.5 24.0 -86.1 -35.8 23.7 -0.0 -8.9 205 214 A K S < S- 0 0 129 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.1 -0.700 89.2-156.8-131.3 78.8 23.1 -2.1 -5.8 206 215 A P - 0 0 76 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.122 11.9-174.2 -55.1 148.8 19.9 -0.8 -4.1 207 216 A G - 0 0 40 -5,-0.2 -48,-0.0 2,-0.2 -5,-0.0 -0.586 39.1-100.8-129.6-167.7 19.3 -1.4 -0.4 208 217 A T S S+ 0 0 138 -2,-0.2 -49,-0.1 4,-0.1 2,-0.0 0.448 83.8 109.0 -99.7 -2.2 16.5 -0.8 2.1 209 218 A D S > S- 0 0 25 -51,-0.1 4,-2.2 1,-0.1 -51,-0.2 -0.206 84.6-103.2 -72.9 163.6 18.1 2.3 3.6 210 219 A A H > S+ 0 0 4 -53,-2.5 4,-2.2 1,-0.2 5,-0.2 0.861 119.9 51.9 -55.4 -41.5 16.9 5.9 3.2 211 220 A I H > S+ 0 0 6 -53,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.908 109.2 49.7 -65.8 -40.7 19.6 6.8 0.7 212 221 A S H > S+ 0 0 2 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.933 110.3 51.8 -62.4 -45.6 18.8 3.7 -1.5 213 222 A I H < S+ 0 0 49 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.917 114.9 40.1 -57.8 -47.4 15.1 4.7 -1.5 214 223 A V H >< S+ 0 0 1 -4,-2.2 3,-1.4 1,-0.2 -1,-0.2 0.933 114.5 53.3 -68.3 -44.1 15.7 8.3 -2.5 215 224 A A H 3< S+ 0 0 0 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.813 118.8 34.6 -61.3 -33.3 18.4 7.3 -5.1 216 225 A N T 3< S+ 0 0 70 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.188 100.0 120.1-107.3 15.8 16.1 4.8 -6.8 217 226 A G < - 0 0 10 -3,-1.4 7,-2.2 -5,-0.1 2,-0.4 -0.138 56.2-129.0 -78.8 172.5 13.0 6.8 -6.2 218 227 A Q E -H 223 0C 126 5,-0.2 2,-0.5 -116,-0.0 -2,-0.1 -0.929 7.6-152.9-121.8 144.9 10.5 8.3 -8.6 219 228 A V E > S-H 222 0C 1 3,-3.1 3,-1.4 -2,-0.4 -117,-0.1 -0.947 80.3 -25.3-121.8 110.1 9.1 11.8 -8.8 220 229 A N T 3 S- 0 0 130 -2,-0.5 -1,-0.1 -119,-0.4 -118,-0.1 0.924 129.9 -44.7 53.0 48.5 5.7 12.2 -10.2 221 230 A G T 3 S+ 0 0 64 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.266 120.2 94.5 85.3 -11.8 6.1 9.0 -12.3 222 231 A R E < S-H 219 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