==== 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 3FWJ . 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) . 16869.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 276 68.1 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 . 18 4.4 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 . 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 1 3 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 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 0.000 360.0 360.0 360.0-158.1 -0.6 -12.9 -9.9 2 11 A L - 0 0 63 47,-0.1 47,-0.2 48,-0.1 3,-0.1 -0.851 360.0-126.2 -98.4 125.6 -3.8 -14.5 -8.6 3 12 A A - 0 0 26 45,-2.6 49,-0.0 -2,-0.5 -1,-0.0 -0.409 43.2 -88.9 -60.4 142.5 -4.5 -14.5 -4.9 4 13 A P - 0 0 121 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.253 50.1-101.3 -58.1 141.0 -5.2 -18.0 -3.5 5 14 A L - 0 0 52 -3,-0.1 6,-0.1 1,-0.1 47,-0.0 -0.482 36.4-123.4 -66.0 119.2 -8.9 -18.9 -3.6 6 15 A P > - 0 0 32 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.372 18.8-119.5 -63.2 141.8 -10.6 -18.4 -0.2 7 16 A P T 3 S+ 0 0 139 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.792 110.6 59.9 -47.3 -37.2 -12.4 -21.6 1.1 8 17 A H T 3 S+ 0 0 48 2,-0.1 294,-0.2 1,-0.0 -3,-0.0 0.625 89.9 84.2 -77.0 -9.0 -15.8 -19.9 1.2 9 18 A V S < S- 0 0 5 -3,-2.0 2,-0.1 292,-0.1 5,-0.1 -0.837 77.8-134.2 -99.2 118.5 -15.7 -19.2 -2.6 10 19 A P > - 0 0 53 0, 0.0 3,-1.9 0, 0.0 4,-0.2 -0.402 15.4-128.8 -68.4 139.5 -16.8 -22.0 -4.9 11 20 A E G > S+ 0 0 160 1,-0.3 3,-1.6 2,-0.2 35,-0.1 0.792 104.2 67.7 -62.5 -26.7 -14.5 -22.6 -7.9 12 21 A H G 3 S+ 0 0 149 1,-0.3 -1,-0.3 33,-0.0 -3,-0.0 0.619 96.9 55.4 -68.6 -13.2 -17.4 -22.4 -10.3 13 22 A L G < S+ 0 0 13 -3,-1.9 33,-2.9 32,-0.1 2,-0.3 0.370 80.9 117.5 -97.5 1.4 -17.8 -18.7 -9.5 14 23 A V B < +a 46 0A 35 -3,-1.6 2,-0.3 31,-0.2 33,-0.2 -0.563 27.0 160.0 -77.2 128.4 -14.2 -17.8 -10.4 15 24 A F - 0 0 57 31,-3.1 2,-2.5 -2,-0.3 30,-0.1 -0.801 31.8-146.0-147.6 101.3 -13.7 -15.4 -13.2 16 25 A D + 0 0 58 -2,-0.3 2,-0.3 31,-0.2 31,-0.1 -0.337 32.7 164.5 -76.7 62.9 -10.2 -13.7 -13.1 17 26 A F - 0 0 9 -2,-2.5 2,-0.7 32,-0.1 32,-0.3 -0.644 27.3-149.6 -77.8 130.9 -11.1 -10.3 -14.5 18 27 A D > - 0 0 47 -2,-0.3 3,-1.8 3,-0.2 -2,-0.1 -0.866 5.5-164.1-105.0 102.1 -8.4 -7.6 -13.8 19 28 A M T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 14,-0.0 0.709 90.5 50.3 -59.7 -18.9 -10.1 -4.2 -13.5 20 29 A Y T 3 S+ 0 0 38 1,-0.2 364,-0.3 -3,-0.1 -1,-0.3 0.577 130.7 13.0 -94.8 -8.6 -6.8 -2.5 -14.0 21 30 A N S < S- 0 0 105 -3,-1.8 -1,-0.2 362,-0.1 -2,-0.2 -0.342 81.0-165.0-163.0 68.8 -5.8 -4.4 -17.1 22 31 A P > - 0 0 3 0, 0.0 3,-1.6 0, 0.0 11,-0.1 -0.316 26.5-120.4 -71.5 145.5 -8.8 -6.3 -18.5 23 32 A S T 3 S+ 0 0 129 1,-0.3 3,-0.4 9,-0.1 10,-0.1 0.833 108.0 44.3 -53.0 -45.1 -8.0 -8.9 -21.1 24 33 A N T > S+ 0 0 71 8,-0.3 3,-2.2 1,-0.2 4,-0.3 0.088 71.8 128.7 -94.1 26.6 -10.0 -7.5 -24.0 25 34 A L G X + 0 0 31 -3,-1.6 3,-1.9 1,-0.3 -1,-0.2 0.769 62.9 67.2 -54.6 -31.1 -8.9 -3.8 -23.6 26 35 A S G 3 S+ 0 0 113 -3,-0.4 -1,-0.3 1,-0.3 3,-0.1 0.781 94.2 59.2 -64.2 -24.2 -7.8 -3.5 -27.2 27 36 A A G < S- 0 0 49 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.573 129.8 -77.8 -77.3 -10.3 -11.5 -3.8 -28.2 28 37 A G <> - 0 0 8 -3,-1.9 4,-2.6 -4,-0.3 -1,-0.3 -0.276 42.5 -94.7 119.4 149.0 -12.4 -0.7 -26.1 29 38 A V H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.930 123.9 47.2 -65.4 -41.8 -12.8 -0.4 -22.3 30 39 A Q H > S+ 0 0 4 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.896 114.3 48.9 -67.0 -40.2 -16.6 -0.8 -22.2 31 40 A E H 4 S+ 0 0 61 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.899 109.5 52.9 -58.7 -47.3 -16.2 -3.8 -24.6 32 41 A A H >< S+ 0 0 1 -4,-2.6 3,-0.8 1,-0.2 -8,-0.3 0.892 113.0 42.8 -56.9 -46.8 -13.4 -5.2 -22.3 33 42 A W H >< S+ 0 0 0 -4,-2.6 3,-2.2 1,-0.2 -1,-0.2 0.832 101.8 69.8 -67.1 -34.9 -15.7 -4.9 -19.2 34 43 A A G >< S+ 0 0 21 -4,-2.2 3,-1.7 1,-0.3 -1,-0.2 0.619 75.7 82.4 -65.3 -8.5 -18.7 -6.3 -21.1 35 44 A V G X S+ 0 0 21 -3,-0.8 3,-1.5 -4,-0.5 -1,-0.3 0.798 81.0 67.1 -59.9 -24.1 -17.0 -9.8 -21.2 36 45 A L G < S+ 0 0 0 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.631 98.5 52.2 -71.2 -13.1 -18.4 -10.1 -17.6 37 46 A Q G < S+ 0 0 15 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.108 80.7 126.2-111.3 18.6 -21.9 -10.2 -19.3 38 47 A E S X S- 0 0 95 -3,-1.5 3,-2.1 1,-0.1 -3,-0.0 -0.350 78.0 -98.6 -70.7 161.2 -21.1 -13.0 -21.8 39 48 A S T 3 S+ 0 0 128 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.752 119.4 54.0 -58.5 -27.3 -23.5 -16.0 -21.9 40 49 A N T 3 S+ 0 0 118 2,-0.0 -1,-0.3 0, 0.0 -4,-0.0 0.450 89.2 96.5 -86.8 2.2 -21.3 -18.2 -19.8 41 50 A V < - 0 0 11 -3,-2.1 4,-0.1 -6,-0.1 -28,-0.1 -0.814 67.4-132.6-108.1 124.6 -20.9 -15.8 -16.8 42 51 A P - 0 0 48 0, 0.0 3,-0.1 0, 0.0 15,-0.1 -0.163 30.0-107.0 -63.0 165.0 -22.9 -15.8 -13.6 43 52 A D S S+ 0 0 47 1,-0.2 14,-3.0 256,-0.1 15,-0.6 0.759 109.6 33.6 -65.1 -30.3 -24.5 -12.6 -12.1 44 53 A L E S+ B 0 56A 4 12,-0.2 2,-0.3 13,-0.1 12,-0.2 -0.986 76.1 174.3-133.9 119.8 -21.9 -12.6 -9.3 45 54 A V E - B 0 55A 0 10,-2.3 10,-2.2 -2,-0.4 2,-0.5 -0.839 26.7-129.1-123.4 159.0 -18.3 -13.8 -9.8 46 55 A W E -aB 14 54A 10 -33,-2.9 -31,-3.1 -2,-0.3 2,-0.4 -0.938 19.1-160.9-106.0 127.3 -15.1 -13.9 -7.8 47 56 A T E - B 0 53A 0 6,-3.1 6,-2.4 -2,-0.5 -31,-0.2 -0.931 12.8-156.6-105.5 136.3 -11.9 -12.6 -9.3 48 57 A R > + 0 0 73 -2,-0.4 -45,-2.6 4,-0.2 3,-0.6 0.503 65.7 104.8 -85.4 -5.5 -8.5 -13.7 -7.9 49 58 A C G > S+ 0 0 12 -32,-0.3 3,-2.1 1,-0.2 -2,-0.1 -0.366 77.3 17.9 -70.7 155.7 -7.0 -10.6 -9.4 50 59 A N G 3 S- 0 0 45 -49,-0.4 31,-0.4 1,-0.3 -1,-0.2 0.817 141.8 -45.6 57.4 37.9 -6.0 -7.5 -7.3 51 60 A G G < S- 0 0 57 -3,-0.6 -1,-0.3 -50,-0.3 -2,-0.2 0.176 105.8 -72.9 91.2 -17.1 -6.1 -9.4 -4.0 52 61 A G < + 0 0 5 -3,-2.1 256,-0.3 1,-0.1 2,-0.3 0.403 65.4 158.0 99.8 125.7 -9.3 -11.2 -4.7 53 62 A H E -B 47 0A 0 -6,-2.4 -6,-3.1 254,-0.1 256,-0.2 -0.981 37.3 -94.1-171.2 160.6 -12.9 -9.8 -4.7 54 63 A W E -Bc 46 309A 0 254,-2.7 256,-2.8 -2,-0.3 2,-0.3 -0.386 27.7-160.1 -78.3 159.9 -16.5 -10.2 -5.9 55 64 A I E -Bc 45 310A 0 -10,-2.2 -10,-2.3 254,-0.2 2,-0.5 -0.936 9.4-150.1-143.0 118.3 -17.9 -8.5 -9.0 56 65 A A E -B 44 0A 0 254,-2.2 -12,-0.2 -2,-0.3 259,-0.1 -0.797 14.4-172.7 -81.8 127.2 -21.6 -8.0 -9.6 57 66 A T + 0 0 0 -14,-3.0 2,-0.3 -2,-0.5 -13,-0.1 0.499 54.6 68.8-104.9 -5.8 -22.0 -8.1 -13.4 58 67 A R S > S- 0 0 11 -15,-0.6 4,-2.4 1,-0.1 3,-0.3 -0.912 76.9-124.3-126.0 144.9 -25.7 -7.1 -13.8 59 68 A G H > S+ 0 0 0 -2,-0.3 4,-2.7 256,-0.3 5,-0.2 0.852 108.1 56.3 -51.3 -44.9 -27.6 -3.9 -13.3 60 69 A Q H > S+ 0 0 119 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.923 112.4 40.1 -58.5 -47.7 -30.2 -5.5 -11.0 61 70 A L H > S+ 0 0 2 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.882 114.7 53.1 -65.8 -43.1 -27.5 -6.8 -8.5 62 71 A I H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.943 112.4 45.2 -60.0 -47.6 -25.4 -3.6 -8.8 63 72 A R H X S+ 0 0 52 -4,-2.7 4,-1.7 -5,-0.2 -2,-0.2 0.935 112.4 50.6 -59.7 -49.2 -28.5 -1.4 -8.0 64 73 A E H X S+ 0 0 55 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.914 111.2 48.7 -59.1 -43.0 -29.6 -3.7 -5.0 65 74 A A H < S+ 0 0 1 -4,-2.5 7,-0.3 1,-0.2 -1,-0.2 0.899 108.6 51.9 -66.6 -40.2 -26.2 -3.6 -3.5 66 75 A Y H < S+ 0 0 7 -4,-2.2 279,-0.5 1,-0.2 -1,-0.2 0.807 111.8 49.2 -65.1 -29.3 -25.8 0.2 -3.7 67 76 A E H < S+ 0 0 108 -4,-1.7 2,-1.6 1,-0.2 -2,-0.2 0.880 100.0 68.2 -73.9 -40.5 -29.2 0.5 -2.0 68 77 A D X + 0 0 40 -4,-2.2 4,-2.4 1,-0.2 3,-0.4 -0.541 54.1 159.7 -85.6 80.4 -28.3 -1.9 0.8 69 78 A Y T 4 + 0 0 59 -2,-1.6 -1,-0.2 1,-0.2 5,-0.1 0.698 67.4 68.7 -74.4 -18.0 -25.7 0.2 2.8 70 79 A R T 4 S+ 0 0 181 -3,-0.2 -1,-0.2 1,-0.2 3,-0.2 0.901 115.7 24.1 -64.8 -40.5 -26.2 -2.0 5.9 71 80 A H T 4 S+ 0 0 52 -3,-0.4 222,-2.1 1,-0.2 2,-0.7 0.807 126.9 50.8 -91.3 -35.5 -24.7 -5.0 4.2 72 81 A F E < S-D 292 0A 0 -4,-2.4 -1,-0.2 -7,-0.3 220,-0.2 -0.812 79.0-164.5-111.8 93.6 -22.5 -3.1 1.6 73 82 A S E > -D 291 0A 3 218,-2.6 218,-2.1 -2,-0.7 3,-0.5 -0.480 24.5-148.8 -85.7 143.6 -20.5 -0.5 3.3 74 83 A S T 3 S+ 0 0 1 216,-0.2 -1,-0.1 1,-0.2 215,-0.1 0.378 76.3 101.0 -83.4 3.0 -18.7 2.4 1.7 75 84 A E T 3 S+ 0 0 139 1,-0.3 -1,-0.2 216,-0.2 18,-0.1 0.865 96.9 23.3 -59.1 -37.3 -16.0 2.3 4.4 76 85 A C S < S+ 0 0 5 -3,-0.5 -1,-0.3 1,-0.1 8,-0.2 -0.815 78.7 156.7-129.0 80.1 -13.6 0.5 2.0 77 86 A P + 0 0 3 0, 0.0 212,-1.9 0, 0.0 2,-0.3 0.532 46.1 73.9 -94.0 -8.1 -14.9 1.4 -1.4 78 87 A F S S- 0 0 14 210,-0.2 6,-0.7 3,-0.1 7,-0.1 -0.816 76.3-107.0-106.9 148.1 -11.8 0.8 -3.7 79 88 A I S S+ 0 0 5 -2,-0.3 2,-0.1 4,-0.1 307,-0.1 -0.896 92.6 54.1 -99.6 140.2 -10.0 -2.2 -5.0 80 89 A P S >> S- 0 0 31 0, 0.0 4,-2.2 0, 0.0 3,-1.1 0.603 88.4-124.1 -77.6 171.3 -7.3 -3.3 -4.0 81 90 A R H 3> S+ 0 0 79 -31,-0.4 4,-2.9 1,-0.3 5,-0.2 0.823 109.4 56.5 -50.8 -41.6 -7.9 -3.6 -0.2 82 91 A E H 3> S+ 0 0 124 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.864 109.9 46.5 -61.7 -37.2 -4.9 -1.4 0.7 83 92 A A H <> S+ 0 0 8 -3,-1.1 4,-2.1 2,-0.2 -2,-0.2 0.945 113.7 47.4 -67.1 -51.6 -6.4 1.4 -1.5 84 93 A G H < S+ 0 0 0 -4,-2.2 -2,-0.2 -6,-0.7 -1,-0.2 0.851 112.1 50.8 -56.7 -38.1 -9.9 1.0 0.0 85 94 A E H < S+ 0 0 134 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.924 113.8 43.5 -66.9 -42.6 -8.5 0.9 3.5 86 95 A A H < S+ 0 0 17 -4,-1.9 2,-0.2 -5,-0.2 -2,-0.2 0.779 90.6 104.4 -71.2 -26.5 -6.5 4.2 2.9 87 96 A Y < + 0 0 11 -4,-2.1 -9,-0.1 1,-0.2 98,-0.0 -0.404 32.6 149.5 -62.5 120.3 -9.5 5.7 1.2 88 97 A D + 0 0 36 -2,-0.2 -1,-0.2 143,-0.1 143,-0.1 0.099 16.5 145.1-141.1 19.3 -11.1 8.3 3.6 89 98 A F > - 0 0 2 145,-0.1 4,-2.4 1,-0.1 143,-0.2 -0.227 50.4 -93.1 -61.2 155.3 -12.6 10.9 1.4 90 99 A I T 4 S+ 0 0 1 141,-1.5 145,-0.2 2,-0.2 -1,-0.1 -0.974 97.2 4.7-121.5 137.0 -15.9 12.5 2.5 91 100 A P T >4 S+ 0 0 9 0, 0.0 3,-2.0 0, 0.0 -1,-0.2 -0.996 125.1 61.5 -84.4 -5.0 -18.8 11.8 2.0 92 101 A T T 34 S+ 0 0 26 1,-0.3 -2,-0.2 140,-0.1 -3,-0.1 0.769 100.3 51.3 -63.3 -32.1 -17.8 8.7 -0.0 93 102 A S T 3< S+ 0 0 15 -4,-2.4 2,-0.3 -18,-0.1 -1,-0.3 0.466 101.7 81.9 -83.2 1.2 -16.1 6.7 2.7 94 103 A M < - 0 0 10 -3,-2.0 -6,-0.0 -5,-0.1 -5,-0.0 -0.795 63.9-151.4-108.9 148.2 -19.0 7.2 5.0 95 104 A D > - 0 0 33 -2,-0.3 4,-1.2 1,-0.1 3,-0.3 -0.779 42.0 -57.6-103.0 156.6 -22.4 5.4 5.3 96 105 A P T 4 S+ 0 0 8 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.409 113.7 42.3 -56.0 150.0 -25.7 6.8 6.6 97 106 A P T >4 S+ 0 0 122 0, 0.0 3,-0.7 0, 0.0 4,-0.5 -0.885 128.1 31.7 -75.3 -30.8 -26.4 8.1 9.1 98 107 A E T 34 S+ 0 0 106 -3,-0.3 4,-0.4 1,-0.2 3,-0.2 0.704 110.5 66.7 -61.8 -24.4 -23.2 10.2 9.3 99 108 A Q T >X S+ 0 0 0 -4,-1.2 3,-1.6 1,-0.2 4,-0.7 0.901 87.2 63.5 -60.6 -48.4 -22.7 10.6 5.4 100 109 A R H X> S+ 0 0 127 -3,-0.7 3,-1.1 1,-0.3 4,-0.9 0.809 89.3 63.9 -61.8 -39.5 -25.6 12.8 4.5 101 110 A Q H 3> S+ 0 0 38 -4,-0.5 4,-0.8 1,-0.3 119,-0.4 0.816 101.5 55.3 -50.6 -31.9 -24.8 15.9 6.5 102 111 A F H <> S+ 0 0 0 -3,-1.6 4,-2.1 -4,-0.4 -1,-0.3 0.800 93.7 68.1 -77.1 -25.6 -21.7 16.3 4.3 103 112 A R H X S+ 0 0 1 -4,-0.8 3,-0.7 2,-0.2 4,-0.6 0.954 111.2 47.9 -62.6 -48.5 -21.9 21.3 2.1 106 115 A A H >X S+ 0 0 2 -4,-2.1 4,-1.8 1,-0.2 3,-1.7 0.919 107.7 57.8 -57.5 -42.1 -20.4 19.7 -1.0 107 116 A N H 3X S+ 0 0 71 -4,-2.8 4,-1.8 1,-0.3 7,-0.3 0.802 95.9 64.5 -56.1 -31.8 -23.6 20.9 -2.9 108 117 A Q H << S+ 0 0 107 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.737 112.1 34.2 -61.3 -25.1 -22.8 24.5 -1.8 109 118 A V H << S+ 0 0 2 -3,-1.7 -2,-0.2 -4,-0.6 -1,-0.2 0.716 136.6 15.7-107.4 -24.6 -19.6 24.4 -3.9 110 119 A V H < S+ 0 0 9 -4,-1.8 243,-0.4 100,-0.1 -3,-0.2 0.330 98.8 109.5-129.9 4.5 -20.4 22.3 -7.0 111 120 A G S >X S- 0 0 0 -4,-1.8 4,-2.3 -5,-0.4 3,-0.7 -0.060 86.9 -77.0 -77.2-177.9 -24.3 22.1 -6.9 112 121 A M H 3> S+ 0 0 62 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.835 125.2 53.9 -51.6 -48.3 -26.8 23.8 -9.2 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0.865 96.8 82.8 -75.8 -36.7 -8.0 24.7 -32.4 134 143 A R G >< S+ 0 0 41 -4,-2.9 3,-0.9 1,-0.3 -2,-0.1 0.772 90.1 45.1 -41.6 -52.9 -10.4 25.3 -35.3 135 144 A P G 34 S+ 0 0 71 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.652 100.3 72.8 -72.2 -11.2 -8.0 26.6 -37.9 136 145 A Q G <4 S- 0 0 105 -3,-2.2 -2,-0.2 -4,-0.2 -3,-0.1 0.781 86.6-143.8 -74.4 -29.1 -5.4 23.9 -37.1 137 146 A G S << S+ 0 0 11 -3,-0.9 260,-2.6 -4,-0.6 2,-0.3 0.573 74.9 48.4 76.6 8.4 -7.2 21.0 -38.8 138 147 A Q E +F 396 0B 117 -5,-0.5 2,-0.3 258,-0.3 258,-0.2 -0.971 57.3 174.2-171.3 151.2 -6.0 18.8 -36.0 139 148 A C E -F 395 0B 4 256,-1.8 256,-2.2 -2,-0.3 2,-0.8 -0.983 39.8-118.8-156.7 164.7 -5.6 18.4 -32.2 140 149 A N E > -F 394 0B 78 -2,-0.3 4,-2.8 254,-0.2 3,-0.5 -0.897 38.7-163.3 -99.2 95.5 -4.5 16.0 -29.5 141 150 A F H >>S+ 0 0 0 252,-2.7 5,-2.6 -2,-0.8 4,-1.7 0.797 77.3 56.9 -62.1 -35.6 -8.0 16.1 -27.9 142 151 A T H 4>S+ 0 0 11 1,-0.2 5,-2.1 3,-0.2 -1,-0.2 0.943 122.1 26.4 -61.3 -45.8 -7.1 14.7 -24.5 143 152 A E H 45S+ 0 0 112 -3,-0.5 -2,-0.2 3,-0.2 -1,-0.2 0.765 122.1 51.3 -92.1 -21.6 -4.5 17.4 -23.8 144 153 A D H <5S- 0 0 44 -4,-2.8 -3,-0.2 3,-0.1 -2,-0.2 0.666 136.7 -12.2 -89.2 -19.1 -5.9 20.2 -26.0 145 154 A Y T X5S+ 0 0 0 -4,-1.7 4,-2.4 -5,-0.3 -3,-0.2 0.469 122.4 65.5-143.7 -56.2 -9.5 20.2 -24.6 146 155 A A T 4 S+ 0 0 15 0, 0.0 4,-2.3 0, 0.0 5,-0.4 0.834 108.0 62.0 -64.6 -34.1 -7.9 22.1 -19.8 149 158 A F H X S+ 0 0 0 -4,-2.4 4,-0.9 1,-0.2 -3,-0.1 0.960 117.3 25.0 -59.4 -58.8 -11.7 22.6 -20.3 150 159 A P H > S+ 0 0 2 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.880 124.5 52.8 -69.2 -37.5 -13.0 20.9 -17.1 151 160 A I H X S+ 0 0 2 -4,-2.0 4,-3.0 2,-0.2 -2,-0.2 0.894 105.3 50.1 -72.9 -40.4 -9.8 21.4 -15.1 152 161 A R H X S+ 0 0 91 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.865 112.5 50.6 -67.0 -34.1 -9.3 25.2 -15.5 153 162 A I H X S+ 0 0 6 -4,-0.9 4,-2.5 -5,-0.4 -2,-0.2 0.913 111.2 46.9 -65.4 -45.9 -12.9 25.6 -14.5 154 163 A F H X S+ 0 0 9 -4,-2.2 4,-2.9 86,-0.2 -2,-0.2 0.936 112.0 50.8 -60.4 -44.9 -12.4 23.5 -11.3 155 164 A M H X>S+ 0 0 1 -4,-3.0 5,-2.7 1,-0.2 4,-0.6 0.919 111.5 48.3 -59.2 -43.4 -9.2 25.4 -10.5 156 165 A L H ><5S+ 0 0 69 -4,-2.1 3,-0.7 3,-0.2 -1,-0.2 0.905 112.4 48.5 -56.7 -48.9 -11.0 28.7 -10.9 157 166 A L H 3<5S+ 0 0 15 -4,-2.5 53,-2.7 1,-0.2 -2,-0.2 0.894 117.2 41.5 -61.7 -41.9 -13.9 27.4 -8.7 158 167 A A H 3<5S- 0 0 0 -4,-2.9 53,-0.4 51,-0.2 -1,-0.2 0.480 109.5-122.9 -85.8 -3.2 -11.4 26.2 -6.0 159 168 A G T <<5 + 0 0 33 -3,-0.7 -3,-0.2 -4,-0.6 -4,-0.1 0.899 61.9 143.0 59.8 44.7 -9.2 29.3 -6.3 160 169 A L < - 0 0 11 -5,-2.7 -1,-0.2 -6,-0.1 2,-0.2 -0.860 55.5-103.3-113.6 147.2 -6.1 27.3 -7.1 161 170 A P > - 0 0 58 0, 0.0 3,-2.0 0, 0.0 4,-0.2 -0.510 19.1-132.5 -75.4 141.5 -3.4 28.4 -9.6 162 171 A E G > S+ 0 0 106 1,-0.3 3,-1.7 -2,-0.2 -7,-0.0 0.748 102.9 71.2 -62.5 -24.4 -3.3 26.7 -13.0 163 172 A E G 3 S+ 0 0 164 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.743 91.5 61.5 -62.2 -20.2 0.4 26.1 -12.7 164 173 A D G <> S+ 0 0 44 -3,-2.0 4,-2.2 1,-0.2 -1,-0.3 0.519 78.4 92.8 -81.4 -6.5 -0.5 23.5 -10.1 165 174 A I H <> S+ 0 0 31 -3,-1.7 4,-3.3 1,-0.2 5,-0.4 0.922 79.0 53.0 -60.3 -49.0 -2.5 21.3 -12.6 166 175 A P H > S+ 0 0 94 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.894 113.7 44.3 -56.1 -38.6 0.3 18.9 -13.7 167 176 A H H > S+ 0 0 93 -4,-0.3 4,-2.2 -3,-0.2 -2,-0.2 0.945 117.2 43.9 -70.0 -44.6 1.1 18.0 -10.1 168 177 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.893 113.2 51.3 -70.0 -39.8 -2.6 17.6 -9.0 169 178 A K H X S+ 0 0 14 -4,-3.3 4,-2.5 -5,-0.2 -1,-0.2 0.871 107.9 53.4 -62.4 -41.7 -3.6 15.7 -12.1 170 179 A Y H X S+ 0 0 76 -4,-1.7 4,-1.6 -5,-0.4 -2,-0.2 0.964 111.7 45.3 -57.3 -52.4 -0.7 13.3 -11.6 171 180 A L H X S+ 0 0 0 -4,-2.2 4,-0.8 2,-0.2 3,-0.2 0.929 112.8 48.7 -59.6 -49.1 -1.9 12.6 -8.0 172 181 A T H >X S+ 0 0 0 -4,-2.8 3,-1.7 1,-0.2 4,-0.8 0.949 108.9 54.8 -55.8 -48.4 -5.5 12.2 -9.0 173 182 A D H >X S+ 0 0 35 -4,-2.5 4,-3.1 1,-0.3 3,-0.8 0.845 102.2 58.2 -55.0 -34.7 -4.5 9.8 -11.8 174 183 A Q H 3< S+ 0 0 7 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.732 103.9 51.9 -72.3 -17.2 -2.6 7.7 -9.3 175 184 A M H << S+ 0 0 3 -3,-1.7 -1,-0.2 -4,-0.8 -2,-0.2 0.621 124.4 24.7 -88.4 -15.1 -5.8 7.1 -7.3 176 185 A T H << S+ 0 0 2 -3,-0.8 210,-2.1 -4,-0.8 211,-0.5 0.721 139.6 15.0-119.0 -40.5 -7.9 6.0 -10.2 177 186 A R S < S- 0 0 23 -4,-3.1 -2,-0.1 -5,-0.2 208,-0.1 -0.559 80.6-161.6-135.5 65.8 -5.5 4.5 -12.9 178 187 A P - 0 0 47 0, 0.0 -4,-0.1 0, 0.0 5,-0.0 -0.262 14.6-158.4 -60.6 134.3 -2.2 4.0 -11.1 179 188 A D - 0 0 100 3,-0.0 -5,-0.1 0, 0.0 -6,-0.0 0.463 52.5-101.0 -86.6 -1.4 0.9 3.7 -13.3 180 189 A G S S+ 0 0 68 2,-0.4 3,-0.1 -6,-0.1 -6,-0.0 0.239 101.4 101.9 103.5 -9.6 2.8 1.9 -10.5 181 190 A S S S+ 0 0 70 1,-0.2 2,-0.3 2,-0.0 -7,-0.0 0.676 88.2 27.8 -76.7 -20.9 4.9 4.8 -9.3 182 191 A M S S- 0 0 49 -8,-0.1 -2,-0.4 -11,-0.0 -1,-0.2 -0.998 71.8-131.9-144.2 138.8 2.6 5.5 -6.3 183 192 A T > - 0 0 78 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.412 38.7-106.8 -73.0 161.7 0.3 3.5 -4.0 184 193 A F H > S+ 0 0 16 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.954 122.9 54.6 -52.8 -48.4 -3.2 5.0 -3.4 185 194 A A H > S+ 0 0 43 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.881 108.8 47.3 -56.6 -38.7 -2.0 5.8 0.2 186 195 A E H > S+ 0 0 106 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.897 113.0 47.4 -70.2 -42.0 1.0 7.8 -1.2 187 196 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.919 112.3 51.3 -65.9 -40.9 -1.0 9.7 -3.7 188 197 A K H X S+ 0 0 22 -4,-3.0 4,-2.7 2,-0.2 5,-0.2 0.934 110.5 47.8 -59.3 -50.1 -3.6 10.5 -0.9 189 198 A E H X S+ 0 0 103 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.880 111.5 50.4 -63.5 -39.0 -1.0 11.8 1.5 190 199 A A H X S+ 0 0 23 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.891 110.2 49.9 -61.9 -41.9 0.6 13.9 -1.2 191 200 A L H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.935 113.6 45.8 -64.2 -42.7 -2.9 15.4 -2.1 192 201 A Y H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.862 106.8 59.1 -64.6 -33.9 -3.5 16.1 1.6 193 202 A D H < S+ 0 0 123 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.910 108.2 46.9 -62.1 -39.5 0.1 17.6 1.8 194 203 A Y H X S+ 0 0 33 -4,-1.9 4,-0.6 1,-0.2 -1,-0.2 0.922 116.3 43.4 -63.7 -46.7 -1.0 20.1 -0.8 195 204 A L H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 3,-0.3 0.801 94.5 77.2 -75.3 -33.9 -4.3 20.9 0.8 196 205 A I H X S+ 0 0 89 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.892 99.3 39.4 -50.4 -53.8 -3.3 21.3 4.5 197 206 A P H > S+ 0 0 71 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.841 115.5 53.7 -67.5 -30.0 -1.6 24.7 4.3 198 207 A I H X S+ 0 0 25 -4,-0.6 4,-1.9 -3,-0.3 -2,-0.2 0.916 109.5 47.0 -69.6 -45.0 -4.3 26.0 1.9 199 208 A I H X S+ 0 0 4 -4,-2.7 4,-1.3 2,-0.2 5,-0.2 0.897 112.2 50.7 -62.3 -42.5 -7.1 25.0 4.3 200 209 A E H >X S+ 0 0 126 -4,-2.2 4,-1.8 -5,-0.3 3,-0.6 0.958 111.5 48.3 -59.6 -50.7 -5.4 26.5 7.3 201 210 A Q H 3X S+ 0 0 114 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.862 112.2 48.5 -53.5 -41.9 -4.9 29.8 5.4 202 211 A R H 3< S+ 0 0 41 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.619 107.2 54.3 -85.6 -14.1 -8.5 29.9 4.2 203 212 A R H << S+ 0 0 77 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.787 115.2 41.7 -81.2 -34.3 -9.9 29.3 7.7 204 213 A Q H < S+ 0 0 150 -4,-1.8 -2,-0.2 1,-0.2 -3,-0.1 0.900 134.8 18.8 -71.5 -44.8 -7.9 32.2 9.0 205 214 A K S < S- 0 0 152 -4,-2.7 -1,-0.2 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1,-0.3 -2,-0.2 0.782 119.1 34.9 -61.6 -31.3 -13.2 24.8 5.2 216 225 A N T 3< S+ 0 0 70 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.146 100.3 114.8-106.2 14.5 -15.5 27.4 7.0 217 226 A G < - 0 0 9 -3,-1.6 7,-2.6 8,-0.1 2,-0.3 -0.187 59.0-124.9 -87.4 175.8 -18.7 25.5 6.4 218 227 A Q E -H 223 0C 129 5,-0.2 2,-0.4 -2,-0.0 -2,-0.1 -0.913 10.3-156.0-124.6 149.8 -21.1 23.9 8.7 219 228 A V E > S-H 222 0C 1 3,-3.2 3,-1.5 -2,-0.3 -117,-0.1 -0.987 81.0 -15.6-130.8 119.9 -22.4 20.3 8.8 220 229 A N T 3 S- 0 0 142 -2,-0.4 -1,-0.1 -119,-0.4 -118,-0.1 0.884 132.2 -52.2 49.0 39.2 -25.8 19.5 10.4 221 230 A G T 3 S+ 0 0 63 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.569 120.7 96.8 79.0 11.6 -25.5 23.0 12.1 222 231 A R E < S-H 219 0C 79 -3,-1.5 -3,-3.2 1,-0.0 -1,-0.2 -0.913 82.0 -86.2-128.5 160.3 -22.0 22.6 13.6 223 232 A P E -H 218 0C 98 0, 0.0 -5,-0.2 0, 0.0 2,-0.1 -0.327 39.4-122.1 -69.3 138.9 -18.6 23.7 12.3 224 233 A I - 0 0 2 -7,-2.6 2,-0.2 -10,-0.2 -6,-0.0 -0.500 30.6-118.8 -67.5 146.3 -16.7 21.4 10.0 225 234 A T > - 0 0 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