==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 22-NOV-95 1IUX . COMPND 2 MOLECULE: P-HYDROXYBENZOATE HYDROXYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR D.L.GATTI,B.ENTSCH,D.P.BALLOU,M.L.LUDWIG . 394 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17324.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 286 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 18.0 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 . 4 1.0 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 . 1 0.3 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 . 22 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 1 1 0 0 1 0 1 2 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 3 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 . 0 2 3 1 0 3 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 1 0 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 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 1 A M 0 0 108 0, 0.0 150,-2.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 159.5 22.5 106.1 83.3 2 2 A K B +a 151 0A 144 148,-0.2 2,-0.3 136,-0.0 150,-0.2 -0.981 360.0 158.6-143.1 146.5 20.3 103.1 83.7 3 3 A T - 0 0 11 148,-2.3 3,-0.2 -2,-0.3 25,-0.1 -0.869 43.0-117.7-151.8-178.5 17.8 101.5 81.3 4 4 A Q S S+ 0 0 51 23,-0.4 149,-2.6 1,-0.3 150,-1.7 0.863 98.9 22.9 -95.0 -52.6 16.0 98.2 80.8 5 5 A V E -de 28 154B 0 22,-1.8 24,-1.6 148,-0.2 2,-0.5 -0.940 67.4-157.0-121.9 118.4 17.3 97.3 77.3 6 6 A A E -de 29 155B 0 148,-2.5 150,-2.8 -2,-0.5 2,-0.5 -0.768 12.2-161.2 -89.5 131.5 20.5 98.7 75.9 7 7 A I E -de 30 156B 0 22,-3.1 24,-2.7 -2,-0.5 2,-0.7 -0.963 6.1-152.7-118.3 121.5 20.6 98.5 72.1 8 8 A I E +de 31 157B 7 148,-2.4 150,-1.9 -2,-0.5 24,-0.2 -0.850 65.8 29.3 -96.0 113.3 23.9 98.8 70.2 9 9 A G - 0 0 6 22,-3.4 23,-0.2 -2,-0.7 150,-0.1 0.321 57.5-141.1 111.1 125.4 23.4 100.2 66.7 10 10 A A + 0 0 0 4,-0.2 -1,-0.1 20,-0.1 22,-0.1 -0.255 63.8 112.5-109.6 42.6 20.9 102.6 65.1 11 11 A G S > S- 0 0 14 147,-0.5 4,-2.3 29,-0.0 5,-0.3 -0.274 93.9 -68.0 -92.1-167.9 20.4 101.0 61.8 12 12 A P H > S+ 0 0 18 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.866 132.8 51.0 -49.3 -48.9 17.0 99.4 60.9 13 13 A S H > S+ 0 0 16 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.952 112.2 42.7 -56.9 -58.0 17.3 96.6 63.5 14 14 A G H > S+ 0 0 0 144,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.916 117.4 47.1 -59.3 -43.2 18.1 98.7 66.5 15 15 A L H X S+ 0 0 2 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.920 112.7 47.8 -67.0 -44.4 15.6 101.3 65.6 16 16 A L H X S+ 0 0 5 -4,-2.7 4,-2.4 -5,-0.3 5,-0.2 0.934 114.8 46.4 -62.6 -43.6 12.7 98.9 64.9 17 17 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.921 112.5 50.3 -63.0 -46.9 13.4 97.0 68.1 18 18 A G H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 -1,-0.2 0.898 111.8 48.7 -59.5 -40.3 13.7 100.2 70.1 19 19 A Q H X S+ 0 0 6 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.919 111.9 46.6 -66.9 -46.9 10.4 101.4 68.7 20 20 A L H X S+ 0 0 3 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.942 116.7 47.0 -61.1 -42.9 8.4 98.3 69.4 21 21 A L H <>S+ 0 0 0 -4,-2.6 5,-2.6 -5,-0.2 -2,-0.2 0.889 110.2 50.3 -65.7 -44.3 9.9 98.2 72.8 22 22 A H H ><5S+ 0 0 57 -4,-2.7 3,-2.2 1,-0.2 -1,-0.2 0.955 108.1 53.6 -60.3 -50.6 9.2 101.8 73.7 23 23 A K H 3<5S+ 0 0 128 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.785 107.3 51.2 -53.2 -35.1 5.6 101.5 72.6 24 24 A A T 3<5S- 0 0 41 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.303 124.6-101.1 -87.0 6.6 5.0 98.5 74.9 25 25 A G T < 5S+ 0 0 54 -3,-2.2 2,-0.8 1,-0.2 -3,-0.2 0.632 79.8 132.2 86.2 16.2 6.5 100.4 77.9 26 26 A I < - 0 0 6 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.2 -0.869 52.7-135.5-106.2 106.7 10.0 98.9 78.0 27 27 A D + 0 0 91 -2,-0.8 -22,-1.8 -3,-0.1 -23,-0.4 -0.291 30.9 171.9 -61.8 145.9 12.6 101.6 78.2 28 28 A N E -d 5 0B 4 -24,-0.2 91,-0.5 -25,-0.1 2,-0.4 -0.987 23.4-148.8-155.6 149.7 15.6 101.3 76.0 29 29 A V E -df 6 119B 4 -24,-1.6 -22,-3.1 -2,-0.3 2,-0.5 -0.986 12.9-148.5-123.0 134.4 18.7 103.3 75.0 30 30 A I E -df 7 120B 0 89,-1.9 91,-3.1 -2,-0.4 2,-0.5 -0.889 7.1-163.3-106.0 131.1 20.3 103.1 71.6 31 31 A L E -df 8 121B 2 -24,-2.7 -22,-3.4 -2,-0.5 2,-0.4 -0.959 10.6-176.8-112.5 125.6 24.1 103.7 71.2 32 32 A E E - f 0 122B 18 89,-2.7 92,-2.5 -2,-0.5 91,-0.5 -0.987 24.4-152.0-127.9 130.6 25.4 104.4 67.7 33 33 A R S S+ 0 0 158 -2,-0.4 -1,-0.1 90,-0.3 89,-0.0 0.888 79.6 51.8 -63.4 -42.8 29.0 104.9 66.6 34 34 A Q S S- 0 0 61 89,-0.1 89,-1.9 1,-0.1 90,-0.2 -0.100 89.6 -94.0 -89.3-174.6 28.2 107.2 63.7 35 35 A T > - 0 0 37 87,-0.2 4,-2.1 88,-0.1 5,-0.2 -0.600 36.3-109.9 -96.2 159.5 26.2 110.3 63.1 36 36 A P H > S+ 0 0 43 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.917 119.5 54.8 -55.8 -42.0 22.5 110.3 61.9 37 37 A D H > S+ 0 0 129 1,-0.2 4,-0.8 2,-0.2 -3,-0.0 0.903 106.0 50.7 -59.2 -43.5 23.7 111.7 58.5 38 38 A Y H >4 S+ 0 0 127 1,-0.2 3,-1.4 2,-0.2 4,-0.5 0.960 111.0 47.6 -61.7 -50.6 26.2 108.8 58.0 39 39 A V H >< S+ 0 0 6 -4,-2.1 3,-1.4 1,-0.3 -1,-0.2 0.914 110.4 53.0 -56.7 -42.4 23.5 106.2 58.8 40 40 A L H 3< S+ 0 0 58 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.642 96.8 68.4 -70.2 -13.4 21.1 107.9 56.4 41 41 A G T << S+ 0 0 50 -3,-1.4 2,-0.5 -4,-0.8 -1,-0.3 0.644 74.5 100.2 -81.4 -12.8 23.6 107.8 53.6 42 42 A R < - 0 0 64 -3,-1.4 -3,-0.0 -4,-0.5 -4,-0.0 -0.620 51.5-171.5 -78.2 117.8 23.5 104.0 53.2 43 43 A I + 0 0 22 -2,-0.5 60,-0.5 59,-0.1 59,-0.4 0.991 35.8 128.8 -71.6 -66.1 21.3 103.1 50.3 44 44 A R + 0 0 126 58,-0.1 -1,-0.1 57,-0.1 59,-0.0 -0.137 49.5 41.3 52.1-130.7 21.1 99.3 50.6 45 45 A A + 0 0 25 1,-0.1 57,-2.7 56,-0.1 58,-0.3 -0.010 38.2 164.7 -54.7 148.9 17.7 97.5 50.6 46 46 A G + 0 0 7 55,-0.3 54,-1.9 1,-0.2 2,-0.5 0.519 58.7 73.1-133.8 -21.8 14.7 98.2 48.4 47 47 A V E -I 99 0C 12 52,-0.2 2,-0.4 50,-0.0 52,-0.2 -0.866 56.3-170.0-110.6 124.5 12.5 95.1 48.8 48 48 A L E -I 98 0C 0 50,-3.4 50,-2.8 -2,-0.5 2,-0.1 -0.912 16.7-133.6-114.5 138.2 10.4 94.4 51.9 49 49 A E E >> -I 97 0C 4 -2,-0.4 4,-2.0 48,-0.2 3,-0.9 -0.473 31.7-108.4 -79.4 162.0 8.5 91.2 52.7 50 50 A Q H 3> S+ 0 0 56 336,-0.6 4,-2.5 46,-0.5 5,-0.2 0.826 118.9 60.5 -61.3 -34.5 4.9 91.4 54.1 51 51 A G H 3> S+ 0 0 22 335,-0.3 4,-1.7 1,-0.2 -1,-0.3 0.862 106.2 46.2 -61.8 -36.0 6.1 90.4 57.5 52 52 A M H <> S+ 0 0 3 -3,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.891 109.8 53.5 -72.4 -41.6 8.3 93.5 57.6 53 53 A V H X S+ 0 0 13 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.914 110.4 48.4 -59.8 -41.4 5.5 95.7 56.4 54 54 A D H X S+ 0 0 65 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.873 108.4 53.1 -67.3 -36.5 3.3 94.4 59.2 55 55 A L H X S+ 0 0 3 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.903 107.5 51.9 -66.3 -38.5 6.0 94.9 61.8 56 56 A L H <>S+ 0 0 3 -4,-2.3 5,-2.6 2,-0.2 -1,-0.2 0.885 109.9 49.4 -64.6 -38.4 6.4 98.5 60.7 57 57 A R H ><5S+ 0 0 135 -4,-1.6 3,-1.5 1,-0.2 -2,-0.2 0.921 109.3 51.5 -66.2 -42.5 2.6 99.0 61.1 58 58 A E H 3<5S+ 0 0 81 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.856 108.2 51.7 -62.1 -35.4 2.7 97.4 64.6 59 59 A A T 3<5S- 0 0 2 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.473 116.3-121.4 -78.2 -5.7 5.5 99.9 65.5 60 60 A G T < 5S+ 0 0 50 -3,-1.5 3,-0.3 -5,-0.2 -3,-0.2 0.638 81.5 115.4 73.5 22.4 3.2 102.6 64.2 61 61 A V < + 0 0 14 -5,-2.6 -4,-0.2 -6,-0.2 4,-0.2 -0.377 38.2 98.1-119.2 54.2 5.7 103.8 61.6 62 62 A D > + 0 0 41 -5,-0.2 4,-2.9 -2,-0.2 5,-0.2 0.406 44.6 101.4-122.8 6.9 3.9 103.0 58.3 63 63 A R H > S+ 0 0 166 -3,-0.3 4,-1.5 1,-0.2 5,-0.1 0.963 91.2 36.2 -54.9 -64.3 2.3 106.3 57.2 64 64 A R H > S+ 0 0 57 1,-0.2 4,-3.5 2,-0.2 5,-0.4 0.877 117.1 54.5 -59.6 -39.5 4.8 107.3 54.6 65 65 A M H > S+ 0 0 8 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.924 106.1 50.5 -62.7 -43.6 5.4 103.7 53.5 66 66 A A H < S+ 0 0 77 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.848 119.2 40.3 -63.2 -29.7 1.7 103.1 52.9 67 67 A R H < S+ 0 0 136 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.944 129.4 24.1 -82.2 -51.6 1.7 106.3 50.8 68 68 A D H < S+ 0 0 72 -4,-3.5 -3,-0.2 -5,-0.1 -2,-0.2 0.612 95.0 103.6 -92.4 -20.1 5.0 106.0 48.9 69 69 A G < - 0 0 17 -4,-2.6 2,-0.5 -5,-0.4 31,-0.2 -0.358 63.4-137.2 -66.9 146.2 5.7 102.3 48.9 70 70 A L E -J 99 0C 47 29,-2.3 29,-3.2 144,-0.1 2,-0.5 -0.919 11.4-143.5-106.4 128.1 5.1 100.3 45.7 71 71 A V E -J 98 0C 89 -2,-0.5 2,-0.4 27,-0.2 27,-0.2 -0.819 15.7-159.2 -94.1 128.2 3.4 96.9 46.0 72 72 A H E -J 97 0C 10 25,-3.0 25,-1.8 -2,-0.5 3,-0.1 -0.933 18.9-175.6-112.1 135.3 4.7 94.3 43.5 73 73 A E S S+ 0 0 87 -2,-0.4 16,-1.8 23,-0.2 15,-0.7 0.422 71.6 12.9-105.5 -2.7 2.8 91.2 42.5 74 74 A G E -K 87 0D 1 13,-0.2 125,-0.5 14,-0.2 2,-0.3 -0.976 55.4-150.9-162.7 171.1 5.5 89.7 40.4 75 75 A V E -K 86 0D 6 11,-1.3 11,-2.6 -2,-0.3 2,-0.3 -0.964 20.6-130.2-146.9 151.0 9.2 89.7 39.4 76 76 A E E -Kl 85 200D 20 123,-2.5 125,-3.0 -2,-0.3 2,-0.4 -0.855 9.0-161.0-110.9 150.2 10.9 88.7 36.1 77 77 A I E -Kl 84 201D 5 7,-2.6 7,-2.2 -2,-0.3 2,-0.5 -0.998 11.0-161.8-128.1 121.1 13.9 86.5 35.4 78 78 A A E +Kl 83 202D 3 123,-3.1 125,-2.8 -2,-0.4 2,-0.3 -0.906 21.7 150.7-106.6 132.3 15.6 86.8 32.1 79 79 A F E > +K 82 0D 6 3,-2.6 3,-0.9 -2,-0.5 125,-0.1 -0.971 61.1 7.8-158.5 146.5 17.9 84.2 30.8 80 80 A A T 3 S- 0 0 61 123,-0.5 124,-0.1 -2,-0.3 3,-0.1 0.883 130.0 -55.7 47.7 48.4 19.0 82.9 27.3 81 81 A G T 3 S+ 0 0 77 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.865 116.9 104.7 55.8 40.6 17.2 85.8 25.7 82 82 A Q E < -K 79 0D 68 -3,-0.9 -3,-2.6 2,-0.0 2,-0.4 -0.983 58.0-144.7-149.6 141.6 13.8 85.1 27.2 83 83 A R E -K 78 0D 75 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.918 14.8-170.4-108.6 135.7 11.9 86.8 30.0 84 84 A R E -K 77 0D 90 -7,-2.2 -7,-2.6 -2,-0.4 2,-0.4 -0.997 11.0-146.3-130.6 128.4 9.8 84.8 32.4 85 85 A R E -K 76 0D 103 -2,-0.4 2,-0.6 -9,-0.2 -9,-0.2 -0.769 1.7-152.8 -96.0 136.0 7.5 86.3 35.0 86 86 A I E -K 75 0D 2 -11,-2.6 2,-1.5 -2,-0.4 -11,-1.3 -0.957 14.2-143.2-106.8 113.2 6.8 84.7 38.4 87 87 A D E > -K 74 0D 35 -2,-0.6 4,-2.8 1,-0.2 -13,-0.2 -0.685 21.8-178.1 -78.4 92.6 3.4 85.7 39.5 88 88 A L H > S+ 0 0 0 -2,-1.5 4,-2.1 -15,-0.7 7,-0.3 0.933 77.7 49.6 -58.7 -48.6 4.2 86.0 43.2 89 89 A K H 4>S+ 0 0 80 -16,-1.8 5,-3.6 2,-0.2 4,-0.5 0.915 117.2 39.1 -59.3 -48.1 0.7 86.8 44.3 90 90 A R H >45S+ 0 0 145 -17,-0.3 3,-0.9 3,-0.2 -2,-0.2 0.969 121.1 44.0 -67.6 -50.7 -0.9 84.0 42.4 91 91 A L H 3<5S+ 0 0 28 -4,-2.8 292,-0.2 1,-0.2 -2,-0.2 0.615 114.2 47.5 -72.1 -17.9 1.8 81.4 43.2 92 92 A S T 3<5S- 0 0 23 -4,-2.1 -1,-0.2 3,-0.2 -2,-0.2 0.449 119.3-101.3-102.4 -0.3 2.3 82.3 46.9 93 93 A G T < 5S- 0 0 72 -3,-0.9 -3,-0.2 -4,-0.5 -2,-0.1 0.853 85.5 -38.5 85.0 34.5 -1.4 82.3 47.7 94 94 A G S - 0 0 1 113,-0.3 4,-1.9 -2,-0.3 3,-0.3 -0.166 12.5-127.1 -56.1 148.8 14.0 101.9 50.4 102 102 A Q H > S+ 0 0 15 -57,-2.7 4,-2.6 -59,-0.4 5,-0.2 0.836 110.7 60.6 -63.8 -33.2 16.0 101.2 53.5 103 103 A T H > S+ 0 0 22 -60,-0.5 4,-2.1 -58,-0.3 -1,-0.2 0.919 107.4 45.4 -59.5 -42.5 17.0 104.8 53.7 104 104 A E H > S+ 0 0 45 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.867 111.8 50.1 -67.9 -44.3 13.3 105.8 54.0 105 105 A V H X S+ 0 0 3 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.915 112.7 48.1 -60.4 -43.2 12.5 103.1 56.5 106 106 A T H X S+ 0 0 5 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.902 111.8 49.3 -65.8 -39.8 15.4 104.3 58.6 107 107 A R H X S+ 0 0 67 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.906 110.3 51.3 -64.2 -44.6 14.4 107.9 58.3 108 108 A D H X S+ 0 0 7 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.889 112.1 46.0 -59.8 -44.6 10.8 107.0 59.3 109 109 A L H X S+ 0 0 2 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.877 110.7 52.1 -66.6 -42.3 12.0 105.2 62.4 110 110 A M H X S+ 0 0 27 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.905 111.6 46.8 -60.6 -44.6 14.4 107.9 63.5 111 111 A E H X S+ 0 0 89 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.901 112.5 50.3 -63.3 -43.3 11.7 110.6 63.2 112 112 A A H X S+ 0 0 23 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.889 111.4 48.6 -63.1 -40.9 9.3 108.3 65.2 113 113 A R H X>S+ 0 0 4 -4,-2.4 5,-1.5 2,-0.2 4,-0.6 0.916 110.3 50.8 -67.2 -43.1 11.9 107.8 67.9 114 114 A E H ><5S+ 0 0 159 -4,-2.3 3,-1.3 1,-0.2 -2,-0.2 0.945 108.6 51.8 -59.2 -48.8 12.7 111.5 68.2 115 115 A A H 3<5S+ 0 0 88 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.847 109.7 48.5 -56.8 -40.8 9.0 112.4 68.6 116 116 A C H 3<5S- 0 0 65 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.559 109.1-128.9 -76.4 -11.0 8.5 109.9 71.4 117 117 A G T <<5 + 0 0 59 -3,-1.3 -3,-0.2 -4,-0.6 2,-0.1 0.735 47.9 159.7 70.9 25.3 11.6 111.2 73.1 118 118 A A < - 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0 0 15 -2,-0.4 -21,-0.2 -21,-0.2 7,-0.1 -0.940 36.3-101.4-125.2 147.6 23.1 86.8 53.2 292 292 A P - 0 0 1 0, 0.0 5,-0.4 0, 0.0 6,-0.2 -0.459 40.6-108.9 -63.8 153.5 24.1 87.7 49.6 293 293 A P S > S+ 0 0 51 0, 0.0 3,-2.6 0, 0.0 4,-0.2 0.764 86.6 110.6 -52.8 -33.8 21.7 90.5 48.3 294 294 A T T 3 S+ 0 0 0 1,-0.3 53,-0.2 2,-0.1 52,-0.2 -0.248 84.2 19.2 -51.6 117.1 20.0 88.1 45.8 295 295 A G T 3 S- 0 0 0 1,-0.1 -1,-0.3 -2,-0.1 48,-0.1 0.252 108.5-106.7 105.8 -12.4 16.5 87.4 46.9 296 296 A A S < S+ 0 0 23 -3,-2.6 4,-0.2 -4,-0.1 -2,-0.1 0.928 75.3 134.9 55.3 56.4 16.3 90.5 49.2 297 297 A K > + 0 0 6 -5,-0.4 4,-2.6 -4,-0.2 5,-0.3 0.640 39.9 83.8-107.0 -17.1 16.5 88.7 52.5 298 298 A G H > S+ 0 0 19 2,-0.2 4,-1.5 1,-0.2 3,-0.2 0.935 99.8 32.1 -53.2 -65.0 18.9 90.6 54.6 299 299 A L H > S+ 0 0 23 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.862 118.5 59.6 -63.8 -32.0 16.8 93.4 56.1 300 300 A N H > S+ 0 0 1 1,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.868 104.4 46.6 -68.5 -32.9 13.9 90.9 56.1 301 301 A L H X S+ 0 0 1 -4,-2.6 4,-2.1 2,-0.2 -16,-0.3 0.831 107.9 58.0 -75.1 -31.7 15.6 88.4 58.3 302 302 A A H X S+ 0 0 4 -4,-1.5 4,-2.7 -5,-0.3 -2,-0.2 0.932 103.1 54.6 -62.0 -41.7 16.6 91.2 60.7 303 303 A A H X S+ 0 0 2 -4,-2.0 4,-3.1 1,-0.2 -1,-0.2 0.898 108.0 47.4 -59.2 -44.5 12.9 92.0 61.0 304 304 A S H X S+ 0 0 5 -4,-1.4 4,-2.7 2,-0.2 -1,-0.2 0.894 110.8 51.0 -68.4 -33.8 12.1 88.4 62.1 305 305 A D H X S+ 0 0 1 -4,-2.1 4,-3.0 2,-0.2 -2,-0.2 0.943 114.7 46.0 -62.8 -45.5 14.9 88.4 64.6 306 306 A V H X S+ 0 0 1 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.915 110.5 50.3 -62.7 -46.6 13.5 91.6 65.9 307 307 A S H X S+ 0 0 7 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.940 115.1 46.0 -58.5 -43.9 10.0 90.4 66.0 308 308 A T H X S+ 0 0 9 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.912 113.9 46.1 -66.4 -44.4 11.1 87.4 67.9 309 309 A L H X S+ 0 0 0 -4,-3.0 4,-2.7 2,-0.2 5,-0.2 0.920 112.3 51.5 -64.8 -45.5 13.3 89.2 70.4 310 310 A Y H X S+ 0 0 22 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.968 111.2 46.7 -55.5 -54.0 10.7 91.9 71.1 311 311 A R H X S+ 0 0 73 -4,-2.3 4,-1.9 -5,-0.3 -1,-0.2 0.865 113.2 48.6 -61.0 -36.8 8.0 89.3 71.8 312 312 A L H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.897 112.5 48.7 -69.2 -40.7 10.3 87.2 74.1 313 313 A L H X S+ 0 0 3 -4,-2.7 4,-2.6 2,-0.2 5,-0.3 0.861 108.4 54.3 -65.6 -36.9 11.3 90.4 76.0 314 314 A L H X>S+ 0 0 20 -4,-2.5 4,-3.3 -5,-0.2 5,-0.7 0.951 108.7 48.9 -60.2 -48.2 7.6 91.4 76.3 315 315 A K H X5S+ 0 0 41 -4,-1.9 6,-1.9 1,-0.2 4,-1.0 0.867 112.2 49.6 -57.5 -41.6 6.9 88.0 77.9 316 316 A A H X5S+ 0 0 13 -4,-1.9 4,-0.5 4,-0.2 6,-0.4 0.899 120.9 33.0 -67.6 -41.9 9.9 88.5 80.2 317 317 A Y H <5S+ 0 0 61 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.928 127.9 33.7 -81.9 -48.4 8.9 91.9 81.4 318 318 A R H <5S+ 0 0 182 -4,-3.3 -3,-0.2 -5,-0.3 -2,-0.1 0.897 133.3 27.0 -76.1 -39.3 5.1 91.8 81.3 319 319 A E H < + 0 0 70 -6,-1.9 3,-1.9 1,-0.2 4,-0.3 -0.391 11.7 151.3-105.7 53.9 8.7 84.6 82.0 322 322 A G G > + 0 0 30 -6,-0.4 3,-1.0 -2,-0.3 4,-0.2 0.677 60.6 74.2 -60.1 -18.0 12.4 85.3 81.5 323 323 A E G > S+ 0 0 104 1,-0.2 3,-1.6 -3,-0.2 -1,-0.3 0.779 81.1 70.6 -67.9 -24.4 13.1 81.7 80.9 324 324 A L G X S+ 0 0 14 -3,-1.9 3,-2.2 1,-0.3 -1,-0.2 0.785 80.9 75.0 -64.3 -24.9 11.6 81.9 77.4 325 325 A L G X S+ 0 0 7 -3,-1.0 3,-1.5 -4,-0.3 4,-0.3 0.721 79.3 72.2 -61.2 -19.7 14.5 84.0 76.2 326 326 A E G < S+ 0 0 153 -3,-1.6 4,-0.3 1,-0.3 -1,-0.3 0.704 91.7 60.0 -69.5 -13.2 16.7 80.9 76.1 327 327 A R G <> S+ 0 0 86 -3,-2.2 4,-2.3 -4,-0.2 -1,-0.3 0.484 75.1 99.2 -90.8 -6.6 14.7 79.9 73.0 328 328 A Y H <> S+ 0 0 0 -3,-1.5 4,-2.6 1,-0.2 5,-0.2 0.920 83.6 43.4 -48.5 -56.9 15.7 82.9 71.0 329 329 A S H > S+ 0 0 8 -4,-0.3 4,-2.7 1,-0.2 5,-0.2 0.892 112.1 52.3 -59.5 -45.6 18.5 81.3 68.9 330 330 A A H > S+ 0 0 51 -4,-0.3 4,-1.0 1,-0.2 -1,-0.2 0.913 113.5 44.9 -59.2 -42.9 16.6 78.1 68.2 331 331 A I H X S+ 0 0 4 -4,-2.3 4,-0.9 2,-0.2 3,-0.5 0.951 116.4 44.0 -67.1 -50.3 13.6 80.1 66.9 332 332 A C H >X S+ 0 0 4 -4,-2.6 4,-2.4 -5,-0.2 3,-0.6 0.914 107.6 58.2 -61.0 -48.2 15.6 82.5 64.8 333 333 A L H 3X S+ 0 0 21 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.764 95.9 63.1 -56.2 -30.6 17.9 80.0 63.2 334 334 A R H 3X S+ 0 0 123 -4,-1.0 4,-1.3 -3,-0.5 -1,-0.2 0.962 112.5 35.7 -61.7 -45.7 15.1 77.9 61.7 335 335 A R H - 0 0 99 -2,-0.5 4,-1.6 1,-0.1 3,-0.1 -0.340 32.2-100.9 -78.5 166.0 33.1 73.5 33.4 358 358 A A H > S+ 0 0 79 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.865 119.9 55.7 -54.7 -41.9 30.6 72.7 30.6 359 359 A F H > S+ 0 0 148 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.953 107.6 48.6 -57.0 -51.7 28.5 70.4 32.7 360 360 A S H > S+ 0 0 59 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.833 108.7 52.9 -57.0 -40.7 27.9 73.0 35.4 361 361 A Q H X S+ 0 0 87 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.883 111.0 47.5 -62.4 -42.3 26.9 75.7 32.9 362 362 A R H X S+ 0 0 161 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.857 111.1 50.2 -68.0 -37.7 24.3 73.4 31.4 363 363 A I H X S+ 0 0 79 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.894 109.6 52.6 -66.8 -36.7 23.0 72.4 34.9 364 364 A Q H X S+ 0 0 24 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.934 111.6 45.2 -62.8 -46.9 22.7 76.1 35.7 365 365 A Q H X S+ 0 0 63 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.955 113.6 49.6 -60.9 -48.2 20.7 76.8 32.6 366 366 A T H X S+ 0 0 69 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.800 104.3 58.9 -62.0 -34.0 18.5 73.7 33.2 367 367 A E H X S+ 0 0 59 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.952 110.6 43.6 -59.6 -46.9 17.8 74.7 36.8 368 368 A L H X S+ 0 0 1 -4,-1.8 4,-2.5 1,-0.2 5,-0.3 0.975 113.1 50.5 -63.1 -51.6 16.3 77.9 35.4 369 369 A E H < S+ 0 0 94 -4,-2.8 4,-0.5 1,-0.2 -1,-0.2 0.864 115.3 44.0 -55.0 -39.1 14.4 76.1 32.6 370 370 A Y H >X S+ 0 0 129 -4,-2.7 4,-1.2 2,-0.2 3,-1.1 0.976 115.9 41.9 -72.3 -57.4 12.9 73.7 35.2 371 371 A Y H 3< S+ 0 0 61 -4,-2.5 10,-0.2 1,-0.3 -2,-0.2 0.820 117.9 47.9 -62.1 -30.3 11.9 76.0 38.0 372 372 A L T 3< S+ 0 0 2 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.2 0.544 115.8 43.8 -86.7 -8.0 10.6 78.7 35.6 373 373 A G T <4 S+ 0 0 51 -3,-1.1 2,-0.4 -4,-0.5 -2,-0.2 0.487 100.2 75.8-114.6 -4.8 8.6 76.2 33.6 374 374 A S X - 0 0 27 -4,-1.2 4,-3.3 1,-0.1 5,-0.2 -0.919 69.2-142.4-111.0 137.5 7.0 74.1 36.3 375 375 A E H > S+ 0 0 114 -2,-0.4 4,-1.4 1,-0.2 -1,-0.1 0.834 107.7 46.8 -63.5 -35.6 4.1 75.2 38.4 376 376 A A H > S+ 0 0 63 2,-0.2 4,-1.3 1,-0.1 -1,-0.2 0.876 113.6 49.3 -73.1 -36.7 5.6 73.5 41.4 377 377 A G H >> S+ 0 0 1 -7,-0.2 4,-1.6 2,-0.2 3,-0.6 0.947 109.8 50.0 -66.1 -46.9 9.0 75.0 40.6 378 378 A L H 3X S+ 0 0 21 -4,-3.3 4,-2.7 1,-0.3 -1,-0.2 0.858 108.2 55.6 -59.3 -37.4 7.6 78.5 40.3 379 379 A A H 3X S+ 0 0 30 -4,-1.4 4,-2.4 -5,-0.2 -1,-0.3 0.801 102.5 53.8 -66.3 -33.0 5.8 78.0 43.6 380 380 A T H