==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-JAN-09 3FWI . COMPND 2 MOLECULE: CAMPHOR 5-MONOOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR I.SCHLICHTING,K.VON KOENIG,C.ALDAG,D.HILVERT . 405 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17015.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 273 67.4 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 . 31 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 . 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 . 14 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 152 37.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 1 0 4 0 0 2 0 3 1 0 1 0 0 1 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 3 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 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 0 199 0, 0.0 2,-0.5 0, 0.0 49,-0.5 0.000 360.0 360.0 360.0-156.1 1.3 11.9 0.2 2 11 A L - 0 0 60 47,-0.1 47,-0.2 48,-0.1 3,-0.1 -0.915 360.0-132.2-119.9 118.3 -1.7 9.6 -0.6 3 12 A A - 0 0 30 45,-2.5 49,-0.0 -2,-0.5 46,-0.0 -0.347 43.2 -93.6 -59.6 140.9 -2.4 6.2 1.0 4 13 A P - 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.338 50.2 -94.3 -59.8 144.5 -3.2 3.5 -1.6 5 14 A L - 0 0 55 -3,-0.1 6,-0.0 1,-0.1 43,-0.0 -0.445 38.0-119.6 -65.3 128.3 -6.9 3.1 -2.3 6 15 A P > - 0 0 32 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 -0.426 26.2-114.2 -64.1 138.3 -8.6 0.3 -0.2 7 16 A P T 3 S+ 0 0 146 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.818 114.6 58.2 -49.4 -33.4 -10.1 -2.4 -2.5 8 17 A H T 3 S+ 0 0 44 2,-0.1 294,-0.2 1,-0.0 -3,-0.0 0.509 87.8 89.9 -75.3 -3.9 -13.7 -1.5 -1.3 9 18 A V S < S- 0 0 7 -3,-2.5 2,-0.1 292,-0.1 5,-0.1 -0.849 70.4-138.5-106.6 117.1 -13.4 2.2 -2.5 10 19 A P > - 0 0 50 0, 0.0 3,-1.4 0, 0.0 4,-0.2 -0.371 15.9-125.5 -73.1 146.4 -14.5 3.1 -6.1 11 20 A E G > S+ 0 0 154 1,-0.3 3,-1.4 2,-0.2 35,-0.1 0.787 105.1 64.5 -62.7 -32.8 -12.4 5.6 -8.2 12 21 A H G 3 S+ 0 0 146 1,-0.3 -1,-0.3 33,-0.0 -3,-0.0 0.664 99.4 54.7 -72.9 -13.4 -15.3 8.0 -8.9 13 22 A L G < S+ 0 0 16 -3,-1.4 33,-2.8 32,-0.1 2,-0.5 0.474 81.0 114.3 -94.2 -1.2 -15.6 8.8 -5.2 14 23 A V B < +a 46 0A 36 -3,-1.4 2,-0.4 31,-0.2 33,-0.2 -0.602 29.2 160.9 -79.4 118.3 -12.0 9.8 -4.7 15 24 A F - 0 0 69 31,-1.9 2,-2.3 -2,-0.5 30,-0.1 -0.940 33.2-142.3-137.4 110.3 -11.4 13.5 -3.8 16 25 A D + 0 0 55 -2,-0.4 2,-0.4 31,-0.2 31,-0.1 -0.370 34.5 163.7 -83.4 67.1 -8.0 14.1 -2.3 17 26 A F - 0 0 7 -2,-2.3 2,-0.7 32,-0.1 32,-0.3 -0.638 26.0-154.0 -83.1 128.9 -8.9 16.8 0.3 18 27 A D > - 0 0 44 -2,-0.4 3,-1.6 3,-0.2 -2,-0.0 -0.904 2.3-163.8-105.9 108.3 -6.2 17.4 3.1 19 28 A M T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 14,-0.0 0.586 90.0 50.9 -65.3 -17.2 -8.0 18.8 6.2 20 29 A Y T 3 S+ 0 0 47 1,-0.2 364,-0.3 365,-0.1 -1,-0.3 0.500 130.9 12.4 -96.7 -4.8 -4.7 19.9 7.6 21 30 A N S < S- 0 0 107 -3,-1.6 -1,-0.2 362,-0.1 -3,-0.2 -0.315 83.1-164.2-164.9 62.7 -3.5 21.8 4.5 22 31 A P > - 0 0 2 0, 0.0 3,-1.7 0, 0.0 11,-0.1 -0.272 27.8-116.7 -71.4 147.9 -6.5 22.2 2.1 23 32 A S T 3 S+ 0 0 113 1,-0.3 3,-0.3 9,-0.1 9,-0.1 0.826 109.9 41.4 -51.1 -44.3 -5.7 23.2 -1.5 24 33 A N T > S+ 0 0 72 8,-0.2 3,-1.6 1,-0.2 4,-0.3 -0.027 71.4 131.9 -98.0 34.8 -7.5 26.6 -1.5 25 34 A L G X + 0 0 27 -3,-1.7 3,-1.2 1,-0.3 357,-0.4 0.735 63.6 65.9 -51.3 -28.5 -6.4 27.8 2.0 26 35 A S G 3 S+ 0 0 108 -3,-0.3 -1,-0.3 1,-0.3 3,-0.1 0.772 95.2 57.3 -74.1 -24.5 -5.4 31.2 0.6 27 36 A A G < S- 0 0 65 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.546 130.7 -72.3 -82.4 -8.2 -9.0 32.1 -0.2 28 37 A G <> - 0 0 8 -3,-1.2 4,-2.1 -4,-0.3 -1,-0.3 -0.160 40.3-102.2 120.3 142.4 -10.1 31.5 3.4 29 38 A V H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.922 121.3 47.8 -65.1 -42.1 -10.5 28.3 5.4 30 39 A Q H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 113.7 50.5 -63.5 -40.2 -14.3 28.1 5.1 31 40 A E H > S+ 0 0 65 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.810 107.8 52.3 -61.2 -37.9 -13.9 28.7 1.4 32 41 A A H >< S+ 0 0 0 -4,-2.1 3,-0.5 2,-0.2 -8,-0.2 0.862 111.8 45.6 -69.7 -37.7 -11.3 26.0 1.1 33 42 A W H >< S+ 0 0 0 -4,-2.3 3,-2.2 1,-0.2 -2,-0.2 0.897 103.5 65.7 -67.5 -39.2 -13.6 23.5 2.8 34 43 A A H >< S+ 0 0 19 -4,-2.5 3,-2.1 1,-0.3 -1,-0.2 0.626 78.4 80.4 -61.2 -16.8 -16.5 24.7 0.6 35 44 A V G X< S+ 0 0 16 -4,-0.5 3,-0.9 -3,-0.5 -1,-0.3 0.721 83.6 66.3 -57.9 -18.1 -14.7 23.3 -2.5 36 45 A L G < S+ 0 0 0 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.627 97.0 54.8 -76.5 -12.0 -16.2 20.0 -1.2 37 46 A Q G < S+ 0 0 19 -3,-2.1 -1,-0.2 -4,-0.1 -2,-0.2 0.119 76.4 126.5-109.1 20.0 -19.7 21.4 -2.0 38 47 A E S X S- 0 0 107 -3,-0.9 3,-1.7 1,-0.1 -3,-0.0 -0.395 75.3-100.9 -73.5 159.4 -19.1 22.3 -5.7 39 48 A S T 3 S+ 0 0 123 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.794 117.0 46.6 -59.2 -39.5 -21.7 20.8 -8.1 40 49 A N T 3 S+ 0 0 135 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.272 91.1 97.3 -87.2 10.2 -19.8 17.8 -9.5 41 50 A V S < S- 0 0 10 -3,-1.7 -28,-0.1 1,-0.1 4,-0.1 -0.855 75.9-118.6 -98.5 124.7 -18.5 16.6 -6.0 42 51 A P - 0 0 45 0, 0.0 3,-0.2 0, 0.0 15,-0.1 -0.108 18.5-114.5 -63.0 160.9 -20.5 13.7 -4.4 43 52 A D S S+ 0 0 52 1,-0.2 14,-2.8 14,-0.1 15,-0.6 0.744 111.1 33.7 -55.0 -23.5 -22.3 13.9 -1.0 44 53 A L E S+ B 0 56A 5 12,-0.2 -1,-0.2 13,-0.1 2,-0.2 -0.926 75.9 168.6-148.3 110.7 -19.8 11.4 0.1 45 54 A V E - B 0 55A 0 10,-1.8 10,-2.2 -2,-0.4 2,-0.5 -0.713 27.6-129.6-118.5 161.7 -16.1 11.2 -1.1 46 55 A W E -aB 14 54A 11 -33,-2.8 -31,-1.9 8,-0.2 2,-0.4 -0.988 17.4-158.3-115.7 125.8 -12.9 9.3 -0.0 47 56 A T E - B 0 53A 0 6,-3.2 6,-2.2 -2,-0.5 -31,-0.2 -0.867 14.0-153.7-103.4 136.3 -9.7 11.2 0.4 48 57 A R > + 0 0 76 -2,-0.4 -45,-2.5 4,-0.2 3,-0.6 0.396 67.3 107.4 -84.7 -2.9 -6.3 9.4 0.2 49 58 A C G > S+ 0 0 11 -32,-0.3 3,-1.9 1,-0.2 -47,-0.1 -0.419 75.5 15.3 -72.4 150.7 -4.9 12.1 2.5 50 59 A N G 3 S- 0 0 43 -49,-0.5 31,-0.4 1,-0.3 -1,-0.2 0.823 140.8 -46.3 57.2 34.8 -4.0 11.6 6.2 51 60 A G G < S- 0 0 61 -3,-0.6 -1,-0.3 -50,-0.3 -2,-0.1 0.125 107.2 -69.3 97.6 -17.4 -4.1 7.8 5.9 52 61 A G < + 0 0 5 -3,-1.9 256,-0.3 1,-0.1 2,-0.3 0.381 65.4 156.5 104.5 128.7 -7.4 7.7 4.0 53 62 A H E -B 47 0A 0 -6,-2.2 -6,-3.2 254,-0.1 256,-0.2 -0.967 36.7-100.6-169.4 161.2 -10.9 8.4 5.1 54 63 A W E -Bc 46 309A 0 254,-2.3 256,-3.1 -2,-0.3 2,-0.4 -0.487 25.5-157.3 -79.8 158.7 -14.4 9.4 4.0 55 64 A I E -Bc 45 310A 0 -10,-2.2 -10,-1.8 254,-0.2 2,-0.5 -0.955 11.5-143.7-142.7 120.1 -15.9 12.9 4.2 56 65 A A E -B 44 0A 0 254,-2.1 -12,-0.2 -2,-0.4 259,-0.1 -0.755 16.6-169.2 -78.3 130.3 -19.6 13.7 4.3 57 66 A T + 0 0 0 -14,-2.8 2,-0.3 -2,-0.5 -13,-0.1 0.593 57.7 61.3-102.2 -12.3 -19.9 17.0 2.3 58 67 A R S >> S- 0 0 5 -15,-0.6 4,-2.3 1,-0.1 3,-0.7 -0.885 79.0-120.3-125.9 145.5 -23.5 17.9 3.0 59 68 A G H 3> S+ 0 0 0 257,-0.3 4,-3.3 -2,-0.3 5,-0.3 0.825 108.8 58.3 -47.3 -44.6 -25.6 18.8 6.1 60 69 A Q H 3> S+ 0 0 120 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.890 112.1 39.6 -58.5 -42.8 -28.1 16.0 5.7 61 70 A L H <> S+ 0 0 3 -3,-0.7 4,-2.6 2,-0.2 5,-0.2 0.894 116.1 51.3 -71.3 -45.0 -25.4 13.2 5.8 62 71 A I H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.944 113.8 44.8 -56.3 -51.1 -23.4 15.0 8.5 63 72 A R H X S+ 0 0 51 -4,-3.3 4,-1.9 1,-0.2 -2,-0.2 0.956 114.0 48.8 -58.2 -51.7 -26.7 15.3 10.6 64 73 A E H X S+ 0 0 67 -4,-2.3 4,-1.0 -5,-0.3 -1,-0.2 0.868 111.4 49.2 -58.5 -44.3 -27.7 11.7 10.0 65 74 A A H < S+ 0 0 0 -4,-2.6 3,-0.3 2,-0.2 -1,-0.2 0.882 108.5 53.2 -63.7 -38.7 -24.3 10.3 10.9 66 75 A Y H < S+ 0 0 8 -4,-2.0 279,-0.5 1,-0.2 -2,-0.2 0.881 109.5 48.9 -67.9 -34.1 -24.1 12.3 14.1 67 76 A E H < S+ 0 0 111 -4,-1.9 2,-1.1 1,-0.2 -1,-0.2 0.747 101.1 70.0 -69.8 -26.6 -27.5 10.9 15.2 68 77 A D >X + 0 0 40 -4,-1.0 4,-2.8 -3,-0.3 3,-0.6 -0.605 48.7 157.0-107.6 76.5 -26.5 7.3 14.4 69 78 A Y T 34 + 0 0 62 -2,-1.1 -1,-0.2 1,-0.2 5,-0.1 0.673 66.6 73.2 -69.1 -21.1 -23.9 6.4 17.1 70 79 A R T 34 S+ 0 0 181 -3,-0.2 -1,-0.2 1,-0.2 3,-0.2 0.878 116.5 18.9 -60.9 -40.9 -24.7 2.7 16.5 71 80 A H T <4 S+ 0 0 49 -3,-0.6 222,-1.9 1,-0.2 2,-0.8 0.758 128.3 53.2 -95.2 -31.9 -22.9 2.7 13.2 72 81 A F E < S-D 292 0A 1 -4,-2.8 2,-0.3 -7,-0.2 220,-0.2 -0.802 76.9-169.6-112.2 91.0 -20.8 5.9 13.7 73 82 A S E > -D 291 0A 3 218,-2.7 218,-2.5 -2,-0.8 3,-0.6 -0.576 26.1-149.3 -87.9 141.4 -18.8 5.6 16.9 74 83 A S T 3 S+ 0 0 1 -2,-0.3 -1,-0.1 216,-0.2 4,-0.1 0.349 74.8 103.5 -76.3 -3.7 -16.9 8.3 18.7 75 84 A E T 3 S+ 0 0 138 1,-0.3 -1,-0.2 216,-0.2 18,-0.1 0.852 97.6 22.6 -55.3 -33.8 -14.4 5.8 20.0 76 85 A C S < S+ 0 0 7 -3,-0.6 -1,-0.3 1,-0.1 8,-0.2 -0.769 79.8 156.8-129.1 80.6 -11.9 7.0 17.4 77 86 A P + 0 0 2 0, 0.0 212,-1.4 0, 0.0 2,-0.3 0.562 45.9 73.9 -94.7 -5.3 -13.1 10.5 16.5 78 87 A F S S- 0 0 15 210,-0.2 6,-0.7 3,-0.1 7,-0.1 -0.807 75.5-110.1-111.2 144.9 -10.0 12.2 15.0 79 88 A I S S+ 0 0 5 -2,-0.3 2,-0.2 4,-0.1 307,-0.1 -0.903 90.5 56.5 -98.1 140.4 -8.1 11.8 11.7 80 89 A P S >> S- 0 0 28 0, 0.0 4,-1.8 0, 0.0 3,-0.7 0.602 89.3-123.2 -74.2 177.5 -5.3 10.5 11.3 81 90 A R H 3> S+ 0 0 83 -31,-0.4 4,-3.3 1,-0.3 5,-0.2 0.855 109.6 57.9 -59.7 -41.2 -6.0 7.1 12.7 82 91 A E H 3> S+ 0 0 129 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.848 109.0 49.3 -56.8 -36.1 -3.1 7.3 15.3 83 92 A A H <> S+ 0 0 6 -3,-0.7 4,-2.2 2,-0.2 -2,-0.2 0.921 111.7 45.2 -72.2 -47.0 -4.8 10.4 16.6 84 93 A G H < S+ 0 0 0 -4,-1.8 -2,-0.2 -6,-0.7 -1,-0.2 0.884 114.3 49.9 -61.5 -41.9 -8.3 8.9 16.9 85 94 A E H < S+ 0 0 133 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.969 115.0 42.9 -64.1 -48.5 -6.9 5.7 18.5 86 95 A A H < S+ 0 0 19 -4,-2.4 2,-0.3 -5,-0.2 -2,-0.2 0.787 92.2 103.1 -62.1 -32.4 -4.8 7.8 21.1 87 96 A Y < + 0 0 11 -4,-2.2 -9,-0.1 1,-0.1 98,-0.0 -0.358 34.3 148.2 -53.9 117.0 -7.9 10.1 21.6 88 97 A D + 0 0 36 -2,-0.3 -1,-0.1 143,-0.1 143,-0.1 0.219 14.4 144.1-143.2 18.9 -9.5 9.1 25.0 89 98 A F > - 0 0 4 145,-0.1 4,-2.4 1,-0.1 143,-0.2 -0.207 52.9 -92.2 -57.1 153.0 -11.0 12.3 26.4 90 99 A I T 4 S+ 0 0 0 141,-1.5 145,-0.2 1,-0.2 -1,-0.1 -0.948 97.5 2.9-118.1 137.3 -14.3 11.9 28.2 91 100 A P T >4 S+ 0 0 9 0, 0.0 3,-2.3 0, 0.0 -1,-0.2 -0.992 123.9 64.6 -85.6 -1.7 -17.2 12.1 27.2 92 101 A T T 34 S+ 0 0 25 1,-0.3 -2,-0.2 140,-0.1 -3,-0.1 0.767 101.0 50.1 -61.5 -30.3 -16.1 12.7 23.7 93 102 A S T 3< S+ 0 0 15 -4,-2.4 2,-0.4 -18,-0.1 -1,-0.3 0.402 100.8 82.0 -88.0 -0.4 -14.5 9.3 23.2 94 103 A M < - 0 0 14 -3,-2.3 -6,-0.0 -5,-0.1 -5,-0.0 -0.890 64.6-147.6-111.8 142.5 -17.5 7.4 24.5 95 104 A D > - 0 0 38 -2,-0.4 4,-2.1 1,-0.1 3,-0.2 -0.534 44.1 -60.6 -82.4 158.8 -20.7 6.4 22.8 96 105 A P T 4 S+ 0 0 8 0, 0.0 -1,-0.1 0, 0.0 249,-0.0 -0.576 112.8 42.2 -62.5 148.2 -24.1 6.2 24.6 97 106 A P T >4 S+ 0 0 115 0, 0.0 3,-1.0 0, 0.0 4,-0.4 -0.913 127.2 33.6 -81.6 -26.2 -25.1 4.6 26.9 98 107 A E T 34 S+ 0 0 96 1,-0.2 4,-0.5 -3,-0.2 3,-0.3 0.768 108.4 66.1 -62.9 -34.6 -21.8 5.1 28.8 99 108 A Q T >X S+ 0 0 0 -4,-2.1 3,-1.1 1,-0.2 4,-0.8 0.843 89.0 69.0 -49.6 -39.3 -21.0 8.6 27.7 100 109 A R H X> S+ 0 0 124 -3,-1.0 3,-1.0 1,-0.3 4,-1.0 0.842 85.7 58.9 -68.0 -44.7 -24.0 10.3 29.3 101 110 A Q H 3> S+ 0 0 41 -4,-0.4 4,-0.8 -3,-0.3 119,-0.4 0.807 106.3 55.4 -50.7 -30.2 -23.3 10.1 33.1 102 111 A F H <> S+ 0 0 0 -3,-1.1 4,-2.2 -4,-0.5 -1,-0.2 0.823 95.2 64.1 -75.8 -31.2 -20.1 12.1 32.3 103 112 A R H X S+ 0 0 3 -4,-2.2 4,-1.7 1,-0.3 3,-1.5 0.887 107.3 56.7 -54.2 -44.8 -18.8 18.3 32.8 107 116 A N H 3X S+ 0 0 66 -4,-2.8 4,-2.4 1,-0.3 7,-0.3 0.839 97.3 62.1 -50.3 -42.8 -21.9 20.5 32.9 108 117 A Q H 3< S+ 0 0 124 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.670 112.6 37.2 -61.4 -18.9 -21.3 21.2 36.6 109 118 A V H <4 S+ 0 0 3 -3,-1.5 -2,-0.2 -4,-0.5 -1,-0.2 0.686 134.4 15.5-107.2 -20.5 -18.0 22.8 35.6 110 119 A V H < S+ 0 0 13 -4,-1.7 243,-0.4 100,-0.1 -3,-0.2 0.455 97.2 104.0-131.4 -5.8 -18.8 24.6 32.3 111 120 A G S >X S- 0 0 0 -4,-2.4 4,-1.8 -5,-0.3 3,-0.9 -0.034 87.8 -69.7 -75.3-176.9 -22.6 24.8 31.9 112 121 A M H 3> S+ 0 0 86 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.771 125.8 50.9 -42.1 -51.3 -25.1 27.7 32.4 113 122 A P H 3> S+ 0 0 94 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.858 112.5 46.8 -62.7 -37.9 -24.9 28.1 36.3 114 123 A V H <> S+ 0 0 21 -3,-0.9 4,-0.9 -7,-0.3 -2,-0.2 0.862 113.9 51.2 -63.2 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0.767 92.6-139.7 -66.4 -24.6 -2.5 52.4 21.0 137 146 A G T <<5S+ 0 0 9 -3,-1.0 260,-2.0 -4,-0.7 2,-0.3 0.686 73.2 43.7 71.3 17.2 -4.4 52.7 17.6 138 147 A Q E < +F 396 0B 115 -5,-0.5 2,-0.3 258,-0.3 258,-0.2 -0.962 56.7 179.9-176.0 160.3 -3.4 49.0 16.9 139 148 A C E -F 395 0B 6 256,-2.0 256,-2.6 -2,-0.3 2,-0.9 -0.993 39.5-116.1-159.9 170.5 -3.1 45.4 18.0 140 149 A N E > -F 394 0B 79 -2,-0.3 4,-2.5 254,-0.2 3,-0.4 -0.901 39.3-159.5-101.6 93.9 -2.2 41.9 17.2 141 150 A F H >>S+ 0 0 0 252,-3.0 5,-2.1 -2,-0.9 4,-1.5 0.838 81.8 54.2 -52.2 -41.8 -5.7 40.7 17.7 142 151 A T H 4>S+ 0 0 16 1,-0.2 5,-1.8 3,-0.2 -1,-0.2 0.924 120.4 29.6 -60.3 -47.4 -4.9 37.0 18.2 143 152 A E H 45S+ 0 0 116 -3,-0.4 -1,-0.2 3,-0.2 -2,-0.2 0.777 121.9 47.8 -79.3 -32.5 -2.3 37.6 21.1 144 153 A D H <5S- 0 0 45 -4,-2.5 -3,-0.2 3,-0.1 -2,-0.2 0.615 136.2 -10.7 -93.2 -16.0 -3.7 40.8 22.6 145 154 A Y T X5S+ 0 0 0 -4,-1.5 4,-2.5 -5,-0.4 -3,-0.2 0.488 120.3 63.3-142.4 -57.4 -7.4 39.7 22.9 146 155 A A T 4 S+ 0 0 14 0, 0.0 4,-2.6 0, 0.0 5,-0.4 0.863 109.4 57.5 -60.2 -33.1 -6.0 36.1 26.8 149 158 A F H X S+ 0 0 0 -4,-2.5 4,-0.9 2,-0.2 -3,-0.1 0.970 117.9 28.4 -66.7 -57.0 -9.7 36.9 27.0 150 159 A P H > S+ 0 0 2 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.945 124.4 50.2 -64.4 -43.5 -11.1 33.3 26.8 151 160 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.3 0.876 105.5 51.7 -67.2 -41.6 -8.0 31.7 28.3 152 161 A R H X S+ 0 0 86 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.873 111.1 52.0 -65.9 -30.4 -7.5 33.8 31.5 153 162 A I H X S+ 0 0 5 -4,-0.9 4,-2.8 -5,-0.4 -2,-0.2 0.929 109.9 47.3 -66.4 -46.7 -11.2 33.1 32.2 154 163 A F H X S+ 0 0 10 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.907 113.6 47.2 -61.2 -46.2 -10.7 29.3 31.8 155 164 A M H X>S+ 0 0 1 -4,-2.6 5,-1.9 2,-0.2 4,-1.4 0.901 111.5 52.3 -60.7 -44.0 -7.5 29.4 34.0 156 165 A L H ><5S+ 0 0 69 -4,-2.4 3,-0.9 -5,-0.3 -2,-0.2 0.980 113.5 44.2 -50.1 -54.4 -9.4 31.4 36.5 157 166 A L H 3<5S+ 0 0 18 -4,-2.8 53,-2.4 1,-0.2 -2,-0.2 0.872 117.7 43.5 -59.6 -41.8 -12.2 28.8 36.4 158 167 A A H 3<5S- 0 0 1 -4,-2.9 53,-0.4 51,-0.2 -1,-0.2 0.529 107.2-122.7 -84.9 -8.6 -9.7 25.8 36.6 159 168 A G T <<5 + 0 0 34 -4,-1.4 -3,-0.2 -3,-0.9 -4,-0.1 0.911 61.7 143.4 67.2 43.0 -7.5 27.4 39.3 160 169 A L < - 0 0 12 -5,-1.9 -1,-0.2 -6,-0.1 -2,-0.1 -0.915 57.2 -95.2-121.2 142.9 -4.3 27.2 37.2 161 170 A P > - 0 0 60 0, 0.0 3,-1.8 0, 0.0 4,-0.2 -0.313 21.5-139.5 -54.9 128.4 -1.4 29.7 37.0 162 171 A E G > S+ 0 0 109 1,-0.3 3,-1.1 2,-0.2 -7,-0.0 0.691 103.6 67.8 -55.7 -21.0 -1.6 32.2 34.1 163 172 A E G 3 S+ 0 0 167 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.695 90.1 63.7 -78.2 -16.6 2.1 31.6 33.6 164 173 A D G <> S+ 0 0 44 -3,-1.8 4,-2.1 1,-0.2 3,-0.4 0.554 76.8 94.7 -77.6 -11.7 1.2 28.1 32.5 165 174 A I H <> S+ 0 0 29 -3,-1.1 4,-2.9 -4,-0.2 5,-0.3 0.874 78.7 52.1 -46.7 -52.8 -0.7 29.4 29.4 166 175 A P H > S+ 0 0 94 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.901 112.3 43.3 -63.2 -36.1 2.0 29.2 26.8 167 176 A H H > S+ 0 0 102 -3,-0.4 4,-2.3 -4,-0.3 -2,-0.2 0.902 117.7 47.5 -69.6 -41.3 2.9 25.5 27.5 168 177 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.913 113.1 45.9 -67.2 -43.9 -0.7 24.5 27.7 169 178 A K H X S+ 0 0 17 -4,-2.9 4,-2.6 -5,-0.2 5,-0.2 0.908 110.8 54.4 -67.2 -44.4 -1.8 26.3 24.5 170 179 A Y H X S+ 0 0 88 -4,-2.1 4,-1.0 -5,-0.3 -2,-0.2 0.952 112.4 43.3 -52.2 -56.5 1.2 24.9 22.7 171 180 A L H X S+ 0 0 4 -4,-2.3 4,-0.6 1,-0.2 3,-0.3 0.870 112.1 53.5 -53.8 -47.0 0.2 21.3 23.6 172 181 A T H >X S+ 0 0 0 -4,-2.7 3,-1.3 1,-0.2 4,-0.6 0.914 106.8 51.8 -54.4 -48.0 -3.5 22.0 22.9 173 182 A D H 3X S+ 0 0 26 -4,-2.6 4,-3.5 1,-0.3 3,-0.4 0.745 100.2 62.9 -64.1 -26.3 -2.7 23.2 19.4 174 183 A Q H 3< S+ 0 0 9 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.716 102.7 51.7 -71.8 -17.7 -0.7 20.1 18.7 175 184 A M H << S+ 0 0 3 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.664 124.6 24.3 -91.6 -16.7 -3.9 18.2 19.2 176 185 A T H < S+ 0 0 2 -4,-0.6 210,-1.4 -3,-0.4 211,-0.2 0.722 140.6 14.6-115.6 -38.6 -5.9 20.3 16.6 177 186 A R S < S- 0 0 25 -4,-3.5 -2,-0.2 208,-0.2 -1,-0.1 -0.610 80.1-160.0-139.4 71.9 -3.2 21.8 14.2 178 187 A P - 0 0 57 0, 0.0 -4,-0.1 0, 0.0 5,-0.0 -0.312 15.8-153.5 -59.2 136.2 0.0 19.9 14.7 179 188 A D - 0 0 95 3,-0.1 -5,-0.1 -2,-0.0 -6,-0.0 0.435 52.4-105.6 -83.6 -4.0 3.3 21.6 13.6 180 189 A G S S+ 0 0 67 2,-0.4 3,-0.1 -6,-0.1 -6,-0.0 0.263 100.9 99.9 99.6 -8.8 4.7 18.1 13.1 181 190 A S S S+ 0 0 75 1,-0.2 2,-0.4 2,-0.0 -7,-0.0 0.691 85.7 38.5 -82.3 -21.9 7.0 18.1 16.2 182 191 A M S S- 0 0 43 -8,-0.1 -2,-0.4 -11,-0.0 -1,-0.2 -0.991 75.3-134.2-128.3 133.4 4.5 16.1 18.4 183 192 A T > - 0 0 75 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.331 37.8-106.1 -60.0 156.1 2.2 13.2 17.6 184 193 A F H > S+ 0 0 17 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.948 124.7 51.1 -43.9 -52.0 -1.3 13.6 19.0 185 194 A A H > S+ 0 0 37 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.830 106.1 53.1 -62.1 -41.6 -0.3 10.9 21.5 186 195 A E H > S+ 0 0 102 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.889 112.6 44.7 -60.1 -40.1 2.8 12.8 22.5 187 196 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.901 112.8 50.3 -73.4 -38.1 0.8 16.0 23.2 188 197 A K H X S+ 0 0 16 -4,-2.6 4,-2.7 -5,-0.2 -2,-0.2 0.941 110.3 49.8 -63.6 -46.0 -1.9 14.2 25.1 189 198 A E H X S+ 0 0 98 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.869 110.9 49.6 -61.5 -38.5 0.6 12.4 27.3 190 199 A A H X S+ 0 0 25 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.860 109.8 52.0 -66.5 -38.4 2.3 15.7 28.0 191 200 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.923 112.2 45.5 -58.8 -43.8 -1.1 17.2 28.9 192 201 A Y H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.896 105.2 61.4 -65.1 -36.7 -1.7 14.3 31.2 193 202 A D H < S+ 0 0 125 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.840 110.4 42.1 -58.4 -35.0 1.8 14.7 32.7 194 203 A Y H X S+ 0 0 37 -4,-1.3 4,-0.6 -3,-0.1 -1,-0.2 0.888 118.2 43.0 -78.0 -46.8 0.8 18.2 33.8 195 204 A L H >X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 3,-0.5 0.858 96.2 75.0 -72.2 -36.5 -2.7 17.3 35.1 196 205 A I H 3X S+ 0 0 87 -4,-2.7 4,-2.1 1,-0.3 5,-0.2 0.853 98.3 41.5 -52.8 -49.5 -2.0 14.1 37.0 197 206 A P H 3> S+ 0 0 72 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.828 115.4 52.2 -69.6 -28.4 -0.3 15.5 40.1 198 207 A I H X S+ 0 0 85 -4,-2.1 4,-1.7 -5,-0.2 3,-0.8 0.943 113.6 50.1 -62.8 -45.3 -4.4 13.9 43.0 201 210 A Q H 3X S+ 0 0 102 -4,-2.3 4,-1.9 1,-0.3 -1,-0.2 0.801 111.9 48.5 -64.1 -28.9 -3.4 16.9 45.0 202 211 A R H 3< S+ 0 0 45 -4,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.571 107.7 54.2 -90.3 -10.3 -7.0 18.3 44.5 203 212 A R H << S+ 0 0 79 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.704 110.9 47.5 -83.5 -28.3 -8.4 15.0 45.5 204 213 A Q H < S+ 0 0 124 -4,-1.7 -2,-0.2 1,-0.3 -3,-0.2 0.916 133.7 12.8 -79.3 -44.8 -6.4 15.2 48.8 205 214 A K S < S- 0 0 135 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.1 -0.761 87.9-152.6-135.4 86.3 -7.3 18.8 49.5 206 215 A P - 0 0 78 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 -0.284 12.7-173.3 -65.2 138.8 -10.3 19.9 47.3 207 216 A G - 0 0 42 -5,-0.2 -48,-0.0 2,-0.1 -5,-0.0 -0.304 39.6 -97.3-107.8-159.7 -10.9 23.5 46.3 208 217 A T S S+ 0 0 138 -2,-0.1 2,-0.1 4,-0.1 -49,-0.1 0.251 84.3 108.7-107.5 11.4 -13.7 25.2 44.5 209 218 A D S > S- 0 0 24 -51,-0.1 4,-2.1 -50,-0.1 -51,-0.2 -0.382 84.9-100.0 -81.9 166.1 -12.1 25.2 41.0 210 219 A A H > S+ 0 0 7 -53,-2.4 4,-2.8 1,-0.2 5,-0.2 0.799 120.9 53.2 -53.2 -42.0 -13.2 23.1 38.0 211 220 A I H > S+ 0 0 4 -53,-0.4 4,-3.5 2,-0.2 -1,-0.2 0.903 109.9 48.6 -64.9 -42.6 -10.4 20.5 38.5 212 221 A S H > S+ 0 0 2 -3,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.906 113.1 48.7 -59.0 -44.8 -11.4 20.0 42.2 213 222 A I H < S+ 0 0 60 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.925 117.6 38.9 -67.2 -44.0 -15.0 19.6 41.1 214 223 A V H >< S+ 0 0 0 -4,-2.8 3,-2.4 1,-0.2 -2,-0.2 0.988 116.1 53.5 -65.8 -54.2 -14.2 17.1 38.4 215 224 A A H 3< S+ 0 0 0 -4,-3.5 -2,-0.2 1,-0.3 -1,-0.2 0.765 118.6 34.2 -50.6 -37.0 -11.6 15.4 40.5 216 225 A N T 3< S+ 0 0 71 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.201 97.7 121.3-104.9 14.4 -14.0 14.9 43.4 217 226 A G < - 0 0 11 -3,-2.4 7,-2.1 -4,-0.2 2,-0.3 -0.079 55.7-125.1 -78.0 175.8 -17.2 14.3 41.4 218 227 A Q E -H 223 0C 116 5,-0.2 2,-0.5 -116,-0.0 -1,-0.1 -0.895 8.8-149.9-121.2 148.0 -19.6 11.5 41.2 219 228 A V E > S-H 222 0C 0 3,-3.7 3,-1.2 -2,-0.3 -117,-0.1 -0.934 80.7 -31.0-126.4 104.9 -20.7 9.6 38.1 220 229 A N T 3 S- 0 0 132 -2,-0.5 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