==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 20-AUG-09 2WQF . COMPND 2 MOLECULE: COPPER INDUCED NITROREDUCTASE D; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOCOCCUS LACTIS; . AUTHOR S.M.WALTERSPERGER,A.E.OBERHOLZER,M.SOLIOZ,U.BAUMANN . 189 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11522.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 14.8 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 . 0 0.0 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 . 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 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 38.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.6 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 0 0 1 2 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 1 0 0 0 1 1 1 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 . 0 0 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 2 A S > 0 0 102 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 171.6 -0.8 36.5 21.3 2 3 A F H > + 0 0 143 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.919 360.0 52.9 -62.7 -44.2 -0.1 32.9 20.4 3 4 A I H > S+ 0 0 107 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.924 107.3 52.1 -62.4 -41.3 -2.1 31.7 23.4 4 5 A K H > S+ 0 0 133 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.899 107.0 52.9 -59.1 -39.8 -5.0 33.8 22.2 5 6 A S H X S+ 0 0 21 -4,-1.9 4,-1.0 1,-0.2 -2,-0.2 0.921 110.3 48.1 -62.6 -42.0 -4.7 32.2 18.8 6 7 A L H >< S+ 0 0 70 -4,-2.3 3,-0.7 1,-0.2 -2,-0.2 0.918 111.2 49.6 -62.5 -45.9 -4.9 28.8 20.4 7 8 A E H 3< S+ 0 0 140 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.834 106.4 57.3 -62.7 -32.0 -7.9 29.8 22.5 8 9 A N H 3< S+ 0 0 92 -4,-2.0 2,-0.5 -5,-0.2 -1,-0.2 0.708 84.9 92.6 -76.1 -21.4 -9.7 31.2 19.4 9 10 A R << + 0 0 46 -4,-1.0 2,-0.3 -3,-0.7 118,-0.1 -0.642 56.9 156.9 -74.3 122.3 -9.5 27.8 17.6 10 11 A R - 0 0 69 -2,-0.5 126,-0.7 116,-0.2 2,-0.6 -0.955 50.1 -92.2-141.0 161.6 -12.7 25.9 18.3 11 12 A T B -a 136 0A 46 -2,-0.3 2,-0.5 124,-0.1 164,-0.4 -0.680 43.2-174.0 -73.1 117.4 -14.9 23.1 16.8 12 13 A I + 0 0 12 124,-2.3 162,-0.1 -2,-0.6 3,-0.0 -0.972 15.9 174.5-119.0 115.8 -17.5 24.8 14.7 13 14 A Y + 0 0 151 -2,-0.5 2,-1.1 160,-0.2 -1,-0.1 0.758 66.1 75.8 -89.2 -28.6 -20.1 22.5 13.2 14 15 A A + 0 0 41 158,-0.3 157,-3.0 159,-0.1 158,-0.8 -0.741 69.0 162.7 -91.8 96.9 -22.3 25.3 11.6 15 16 A L E +B 170 0A 10 -2,-1.1 155,-0.2 64,-0.4 2,-0.2 -0.884 14.8 176.5-122.7 145.3 -20.2 26.2 8.6 16 17 A G E -B 169 0A 11 153,-2.0 153,-1.8 -2,-0.3 68,-0.9 -0.590 40.1-102.0-131.7-163.5 -21.0 28.0 5.3 17 18 A R + 0 0 108 151,-0.2 2,-2.3 -2,-0.2 66,-0.1 0.127 68.8 124.6-117.1 21.2 -19.4 29.2 2.1 18 19 A N + 0 0 120 2,-0.0 2,-0.5 151,-0.0 152,-0.1 -0.451 35.3 148.2 -82.2 67.6 -19.0 32.9 2.9 19 20 A V - 0 0 18 -2,-2.3 3,-0.3 1,-0.1 -2,-0.0 -0.931 31.5-167.1-113.8 119.6 -15.2 32.8 2.2 20 21 A Q S S+ 0 0 190 -2,-0.5 2,-0.4 1,-0.2 -1,-0.1 0.843 74.9 24.5 -79.4 -37.0 -13.7 36.0 0.8 21 22 A D > + 0 0 57 1,-0.1 4,-1.8 2,-0.0 -1,-0.2 -0.771 55.8 175.8-140.5 85.7 -10.2 35.0 -0.4 22 23 A E H > S+ 0 0 104 -2,-0.4 4,-2.5 -3,-0.3 5,-0.2 0.857 82.8 58.0 -61.9 -36.7 -9.8 31.3 -1.2 23 24 A E H > S+ 0 0 118 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.927 106.7 48.8 -61.2 -40.8 -6.2 31.8 -2.5 24 25 A K H > S+ 0 0 96 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.863 109.5 52.9 -66.6 -38.2 -5.2 33.2 0.9 25 26 A V H X S+ 0 0 7 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.950 110.4 46.4 -59.7 -48.1 -6.9 30.3 2.6 26 27 A I H X S+ 0 0 50 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.909 112.1 51.6 -61.8 -43.3 -4.9 27.8 0.5 27 28 A E H X S+ 0 0 88 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.894 110.8 48.3 -59.1 -42.7 -1.6 29.8 1.2 28 29 A T H X S+ 0 0 24 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.881 108.8 52.4 -68.9 -40.3 -2.3 29.7 4.9 29 30 A I H X S+ 0 0 1 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.939 111.4 47.4 -57.4 -49.6 -3.0 26.0 4.9 30 31 A K H X S+ 0 0 140 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.916 112.3 49.3 -61.1 -45.0 0.3 25.3 3.1 31 32 A E H X S+ 0 0 108 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.891 107.1 54.7 -62.3 -41.1 2.3 27.6 5.5 32 33 A A H < S+ 0 0 15 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.903 114.6 40.5 -61.8 -40.0 0.8 26.0 8.6 33 34 A V H >< S+ 0 0 33 -4,-1.8 3,-1.7 -5,-0.2 -2,-0.2 0.930 112.2 56.5 -70.1 -44.0 1.9 22.5 7.4 34 35 A R H 3< S+ 0 0 187 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.886 109.9 44.4 -55.7 -43.7 5.3 23.9 6.1 35 36 A F T 3< S+ 0 0 146 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.290 89.4 107.3 -92.8 13.8 6.3 25.3 9.5 36 37 A S S < S- 0 0 9 -3,-1.7 2,-0.2 -5,-0.1 7,-0.1 -0.725 70.8-121.9 -88.2 136.4 5.2 22.3 11.5 37 38 A P - 0 0 91 0, 0.0 2,-0.3 0, 0.0 84,-0.1 -0.483 29.5-177.8 -77.5 148.5 7.9 20.1 13.0 38 39 A T > - 0 0 24 -2,-0.2 3,-2.3 82,-0.1 76,-0.1 -0.971 42.2 -79.3-140.5 151.8 8.2 16.4 12.1 39 40 A A G > S- 0 0 28 -2,-0.3 3,-2.3 1,-0.3 4,-0.1 -0.272 115.4 -6.2 -55.4 130.7 10.7 13.8 13.4 40 41 A F G 3 S- 0 0 84 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.729 119.7 -76.7 55.3 26.4 14.0 14.1 11.5 41 42 A N G < S+ 0 0 114 -3,-2.3 -1,-0.3 1,-0.1 -2,-0.2 0.829 88.1 152.2 52.8 36.6 12.3 16.7 9.3 42 43 A S < - 0 0 25 -3,-2.3 -2,-0.1 1,-0.1 -1,-0.1 0.679 35.4-157.3 -73.9 -21.7 10.6 13.8 7.6 43 44 A Q + 0 0 110 1,-0.1 -1,-0.1 -7,-0.1 -3,-0.0 0.880 24.8 166.4 46.5 57.4 7.6 15.9 6.5 44 45 A T + 0 0 2 47,-0.1 48,-2.8 51,-0.0 -1,-0.1 0.574 34.0 109.8 -82.8 -9.6 5.3 12.8 6.2 45 46 A G E -C 91 0A 14 46,-0.2 2,-0.4 -12,-0.1 46,-0.2 -0.407 44.2-174.4 -71.7 141.1 2.1 14.8 6.0 46 47 A R E -C 90 0A 59 44,-2.4 44,-3.0 114,-0.1 2,-0.4 -0.992 6.9-156.2-133.4 141.4 0.2 15.0 2.7 47 48 A L E -C 89 0A 41 -2,-0.4 2,-0.5 42,-0.2 42,-0.2 -0.961 16.2-167.1-125.1 138.6 -3.0 17.0 2.1 48 49 A L E -C 88 0A 25 40,-2.1 40,-3.2 -2,-0.4 2,-0.6 -0.993 18.6-162.8-113.4 117.3 -5.9 16.9 -0.4 49 50 A I E -C 87 0A 48 -2,-0.5 2,-0.4 38,-0.2 38,-0.2 -0.918 7.8-170.3-108.0 114.2 -7.7 20.2 -0.2 50 51 A L E +C 86 0A 5 36,-2.8 36,-2.0 -2,-0.6 2,-0.3 -0.914 13.8 156.6-112.0 132.7 -11.2 20.1 -1.7 51 52 A T E >> +C 85 0A 43 -2,-0.4 3,-1.5 34,-0.2 4,-0.8 -0.837 52.1 3.5-136.5 173.1 -13.6 23.0 -2.4 52 53 A G H 3> S+ 0 0 36 32,-0.8 4,-2.1 -2,-0.3 3,-0.4 -0.149 130.9 2.0 56.9-132.9 -16.5 23.6 -4.7 53 54 A D H 3> S+ 0 0 138 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.831 134.4 55.2 -58.2 -34.8 -17.6 20.7 -6.8 54 55 A A H <> S+ 0 0 26 -3,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.872 106.0 51.8 -68.5 -36.2 -15.0 18.4 -5.2 55 56 A Q H X S+ 0 0 0 -4,-0.8 4,-1.6 -3,-0.4 5,-0.2 0.934 111.8 46.5 -63.9 -46.3 -16.4 19.3 -1.7 56 57 A D H X S+ 0 0 44 -4,-2.1 4,-2.6 1,-0.2 5,-0.4 0.916 112.7 51.2 -60.5 -42.4 -19.9 18.4 -2.9 57 58 A K H X>S+ 0 0 62 -4,-2.3 4,-2.1 1,-0.2 5,-0.8 0.893 104.8 55.6 -65.2 -42.8 -18.6 15.1 -4.5 58 59 A L H X>S+ 0 0 0 -4,-2.4 5,-3.0 3,-0.2 4,-1.0 0.953 117.5 33.6 -54.7 -51.6 -16.8 14.0 -1.4 59 60 A W H <>S+ 0 0 2 -4,-1.6 5,-2.1 3,-0.2 -2,-0.2 0.912 127.0 35.8 -77.8 -40.7 -19.8 14.2 0.9 60 61 A D H <5S+ 0 0 71 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.877 128.7 29.7 -81.1 -37.5 -22.6 13.2 -1.6 61 62 A E H <5S+ 0 0 122 -4,-2.1 -3,-0.2 -5,-0.4 -2,-0.2 0.612 133.6 20.1-105.5 -15.4 -20.9 10.6 -3.7 62 63 A I T X S+ 0 0 61 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.899 115.8 49.6 -63.4 -39.1 -22.9 6.0 0.2 66 67 A E H X S+ 0 0 70 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.885 113.5 46.9 -65.5 -39.0 -19.9 4.4 2.1 67 68 A L H X S+ 0 0 58 -4,-2.6 4,-1.9 -5,-0.3 -1,-0.2 0.918 113.2 48.1 -67.1 -44.5 -21.6 5.2 5.4 68 69 A K H X S+ 0 0 132 -4,-2.6 4,-2.1 -5,-0.3 -2,-0.2 0.920 112.8 47.9 -63.2 -43.7 -25.0 3.8 4.3 69 70 A A H X S+ 0 0 56 -4,-2.5 4,-0.5 1,-0.2 -1,-0.2 0.906 112.7 49.3 -64.8 -39.6 -23.4 0.7 2.9 70 71 A A H < S+ 0 0 47 -4,-2.0 3,-0.3 -5,-0.2 -1,-0.2 0.800 109.8 51.9 -69.5 -29.0 -21.4 0.2 6.2 71 72 A M H < S+ 0 0 81 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.880 98.3 63.1 -75.9 -38.9 -24.6 0.8 8.3 72 73 A E H < 0 0 142 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.718 360.0 360.0 -57.2 -20.7 -26.6 -1.9 6.4 73 74 A A < 0 0 119 -4,-0.5 -1,-0.2 -3,-0.3 -4,-0.0 -0.710 360.0 360.0 -93.3 360.0 -24.0 -4.3 7.7 74 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 75 87 A A > 0 0 106 0, 0.0 4,-1.2 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0-110.2 -28.4 15.1 8.5 76 88 A K H > + 0 0 150 1,-0.2 4,-1.7 2,-0.2 3,-0.2 0.855 360.0 62.1 -64.2 -34.2 -24.9 15.8 9.9 77 89 A L H > S+ 0 0 39 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.880 99.8 53.2 -61.5 -37.7 -23.6 14.8 6.5 78 90 A D H > S+ 0 0 98 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.849 105.4 54.6 -63.9 -35.5 -25.4 17.8 5.0 79 91 A G H < S+ 0 0 29 -4,-1.2 4,-0.4 -3,-0.2 -64,-0.4 0.834 109.6 46.6 -66.5 -33.0 -23.8 20.1 7.6 80 92 A F H >< S+ 0 0 10 -4,-1.7 3,-1.3 2,-0.2 -2,-0.2 0.937 113.1 49.2 -73.2 -44.2 -20.4 18.8 6.5 81 93 A K H 3< S+ 0 0 56 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.878 101.5 63.9 -58.0 -41.5 -21.3 19.3 2.8 82 94 A A T 3< S+ 0 0 48 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.652 86.0 96.7 -60.7 -17.5 -22.6 22.8 3.4 83 95 A A S < S- 0 0 0 -3,-1.3 85,-0.2 -4,-0.4 -66,-0.2 -0.159 87.8-113.1 -66.3 167.7 -19.0 23.9 4.4 84 96 A F S S- 0 0 20 83,-0.9 -32,-0.8 -68,-0.9 2,-0.3 0.857 83.2 -26.7 -71.2 -37.0 -16.7 25.6 2.0 85 97 A G E -CD 51 167A 0 82,-2.1 82,-2.6 -34,-0.2 2,-0.4 -0.974 50.0-121.4-165.3 178.5 -14.2 22.7 1.8 86 98 A T E -CD 50 166A 0 -36,-2.0 -36,-2.8 -2,-0.3 2,-0.6 -0.999 13.9-153.5-138.0 130.3 -12.6 19.7 3.4 87 99 A I E -CD 49 165A 0 78,-2.8 78,-3.1 -2,-0.4 2,-0.6 -0.931 13.6-155.9-105.0 113.3 -8.8 19.2 4.0 88 100 A L E -CD 48 164A 0 -40,-3.2 -40,-2.1 -2,-0.6 2,-0.5 -0.825 7.4-153.4 -94.2 120.1 -7.9 15.5 4.0 89 101 A F E +CD 47 163A 0 74,-2.6 73,-3.3 -2,-0.6 74,-1.3 -0.864 17.7 175.2 -96.8 128.1 -4.8 14.7 6.0 90 102 A F E -CD 46 161A 6 -44,-3.0 -44,-2.4 -2,-0.5 2,-0.4 -0.853 24.8-138.0-125.7 160.2 -2.7 11.7 5.1 91 103 A E E -CD 45 160A 2 69,-2.0 69,-2.3 -2,-0.3 2,-0.9 -0.989 26.8-123.1-118.0 130.5 0.7 10.3 6.3 92 104 A D E > - D 0 159A 16 -48,-2.8 4,-1.8 -2,-0.4 3,-0.4 -0.592 22.6-170.7 -79.2 105.0 3.0 9.0 3.7 93 105 A Q H > S+ 0 0 66 65,-3.0 4,-2.6 -2,-0.9 5,-0.2 0.720 81.5 65.1 -68.9 -22.5 3.7 5.4 4.6 94 106 A A H > S+ 0 0 41 64,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.898 105.6 44.0 -67.8 -38.7 6.5 5.1 2.0 95 107 A V H > S+ 0 0 35 -3,-0.4 4,-2.4 2,-0.2 5,-0.2 0.929 112.5 52.0 -68.5 -45.9 8.5 7.6 3.8 96 108 A V H X S+ 0 0 4 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.950 111.8 46.9 -54.0 -49.0 7.8 6.0 7.2 97 109 A K H X S+ 0 0 117 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.883 110.6 52.4 -62.4 -41.2 8.9 2.6 5.8 98 110 A N H X S+ 0 0 93 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.900 109.8 48.6 -61.5 -40.4 12.1 4.2 4.3 99 111 A L H X S+ 0 0 25 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.901 108.3 54.2 -66.5 -41.5 13.0 5.7 7.6 100 112 A Q H < S+ 0 0 56 -4,-2.3 7,-0.2 -5,-0.2 -1,-0.2 0.855 112.5 44.7 -59.1 -36.3 12.4 2.4 9.4 101 113 A E H >< S+ 0 0 118 -4,-1.7 3,-0.5 -5,-0.2 -2,-0.2 0.841 115.0 46.1 -76.1 -37.6 14.8 0.8 6.9 102 114 A Q H 3< S+ 0 0 71 -4,-2.1 2,-0.3 1,-0.3 -2,-0.2 0.849 127.3 27.7 -76.1 -36.3 17.5 3.5 7.1 103 115 A F T >< + 0 0 106 -4,-2.6 3,-2.6 -5,-0.2 -1,-0.3 -0.622 67.5 168.8-126.2 68.6 17.4 3.7 10.9 104 116 A A G X S+ 0 0 76 -3,-0.5 3,-1.2 1,-0.3 4,-0.3 0.723 73.0 73.2 -56.0 -22.5 16.3 0.2 12.0 105 117 A L G 3 S+ 0 0 145 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.795 108.9 30.6 -59.2 -30.6 17.3 1.3 15.6 106 118 A Y G X> S+ 0 0 111 -3,-2.6 4,-1.4 -7,-0.2 3,-1.1 0.080 80.0 123.8-117.0 22.4 14.2 3.5 15.6 107 119 A A T <4 S+ 0 0 22 -3,-1.2 3,-0.1 1,-0.3 -1,-0.1 0.854 77.2 50.5 -56.0 -37.1 11.9 1.5 13.4 108 120 A D T 3> S+ 0 0 141 -4,-0.3 4,-0.7 1,-0.2 -1,-0.3 0.772 107.4 55.8 -72.5 -25.5 9.2 1.3 16.1 109 121 A N H <> S+ 0 0 58 -3,-1.1 4,-2.9 1,-0.2 5,-0.3 0.834 91.0 69.0 -76.4 -35.8 9.3 5.0 16.7 110 122 A F H X S+ 0 0 12 -4,-1.4 4,-2.3 1,-0.2 5,-0.2 0.886 98.0 49.4 -60.3 -43.4 8.6 6.3 13.1 111 123 A P H > S+ 0 0 53 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.915 114.6 47.8 -59.6 -39.6 4.9 5.2 13.0 112 124 A V H X S+ 0 0 74 -4,-0.7 4,-2.5 2,-0.2 -2,-0.2 0.945 113.0 46.1 -63.2 -49.1 4.4 6.8 16.4 113 125 A W H X S+ 0 0 85 -4,-2.9 4,-2.4 1,-0.2 -74,-0.2 0.828 110.5 54.4 -67.0 -31.3 6.1 10.1 15.4 114 126 A S H X S+ 0 0 10 -4,-2.3 4,-2.0 -5,-0.3 -1,-0.2 0.913 108.4 48.5 -67.8 -41.1 4.2 10.1 12.1 115 127 A E H X S+ 0 0 84 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.942 112.6 48.1 -61.9 -45.2 0.8 9.8 14.0 116 128 A Q H X S+ 0 0 111 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.917 109.0 55.7 -58.6 -43.6 2.0 12.6 16.3 117 129 A G H X S+ 0 0 2 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.846 103.5 53.7 -56.3 -39.4 2.9 14.5 13.1 118 130 A S H X S+ 0 0 7 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.931 109.7 47.0 -65.2 -42.6 -0.6 14.1 11.8 119 131 A G H X S+ 0 0 37 -4,-1.9 4,-2.3 1,-0.2 5,-0.3 0.939 111.4 53.4 -61.6 -44.6 -2.0 15.7 14.9 120 132 A I H X S+ 0 0 57 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.937 112.8 40.1 -57.7 -53.0 0.5 18.5 14.8 121 133 A I H X S+ 0 0 5 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.885 112.6 57.2 -71.8 -30.9 -0.2 19.6 11.2 122 134 A S H X S+ 0 0 7 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.931 112.3 39.4 -62.8 -47.3 -4.0 19.1 11.7 123 135 A V H X S+ 0 0 64 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.842 112.9 55.3 -75.9 -31.1 -4.2 21.5 14.6 124 136 A N H X S+ 0 0 54 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.917 112.5 43.2 -65.7 -42.0 -1.8 24.0 13.2 125 137 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.937 113.7 52.2 -63.6 -45.5 -3.9 24.2 10.0 126 138 A W H X S+ 0 0 23 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.911 112.7 44.1 -57.4 -47.9 -7.1 24.4 12.1 127 139 A T H X S+ 0 0 14 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.889 110.8 54.0 -68.4 -38.5 -5.7 27.2 14.2 128 140 A A H X S+ 0 0 21 -4,-2.2 4,-1.0 -5,-0.2 -2,-0.2 0.907 108.9 49.6 -61.5 -41.1 -4.4 29.1 11.2 129 141 A L H ><>S+ 0 0 1 -4,-2.6 5,-2.2 1,-0.2 3,-0.7 0.909 107.0 54.8 -63.3 -41.2 -7.9 28.9 9.6 130 142 A A H ><5S+ 0 0 8 -4,-1.9 3,-1.5 1,-0.3 -1,-0.2 0.872 102.3 57.6 -61.6 -35.2 -9.4 30.2 12.9 131 143 A E H 3<5S+ 0 0 104 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.801 102.2 54.4 -67.1 -26.6 -7.1 33.2 12.6 132 144 A L T <<5S- 0 0 63 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.475 126.2-105.3 -78.6 -3.3 -8.6 34.0 9.2 133 145 A G T < 5S+ 0 0 47 -3,-1.5 37,-0.6 1,-0.3 2,-0.3 0.540 81.4 128.9 88.3 9.7 -12.0 34.0 10.9 134 146 A L E < - E 0 169A 14 -5,-2.2 -1,-0.3 -6,-0.1 35,-0.2 -0.709 48.0-141.4 -95.8 145.9 -13.0 30.6 9.5 135 147 A G E + E 0 168A 4 33,-2.5 33,-2.2 -2,-0.3 2,-0.3 -0.599 20.3 178.4-100.5 167.2 -14.3 27.7 11.5 136 148 A A E -aE 11 167A 0 -126,-0.7 -124,-2.3 31,-0.2 2,-0.3 -0.987 16.6-155.5-158.7 162.8 -13.6 24.1 11.2 137 149 A N E - E 0 166A 0 29,-2.2 29,-2.5 -2,-0.3 2,-0.6 -0.975 21.4-127.0-143.2 151.7 -14.3 20.6 12.7 138 150 A L E - E 0 165A 46 -2,-0.3 2,-0.2 27,-0.2 27,-0.2 -0.906 28.2-176.5-110.0 118.4 -12.2 17.4 12.5 139 151 A Q E - E 0 164A 31 25,-2.9 25,-2.5 -2,-0.6 2,-0.2 -0.698 20.1-150.8-112.7 162.7 -13.8 14.2 11.3 140 152 A H + 0 0 110 -2,-0.2 23,-0.1 23,-0.2 -2,-0.0 -0.689 36.1 144.1-137.6 78.6 -12.7 10.6 11.0 141 153 A Y > + 0 0 27 -2,-0.2 4,-1.6 2,-0.1 3,-0.4 0.307 44.9 143.0 -98.1 5.5 -14.5 8.7 8.2 142 154 A N T 4 + 0 0 27 1,-0.3 22,-0.1 2,-0.2 18,-0.0 -0.663 54.9 23.7 -74.1 144.4 -11.2 6.9 7.6 143 155 A P T >4 S+ 0 0 94 0, 0.0 3,-1.0 0, 0.0 4,-0.4 -0.988 117.1 63.5 -89.6 5.9 -10.7 4.0 6.8 144 156 A L T 34 S+ 0 0 75 -3,-0.4 4,-0.3 1,-0.3 -2,-0.2 0.852 113.6 32.8 -57.3 -41.5 -14.2 3.7 5.3 145 157 A I T 3X S+ 0 0 3 -4,-1.6 4,-2.3 1,-0.2 -1,-0.3 0.435 89.6 101.8 -96.9 -0.0 -13.7 6.3 2.5 146 158 A D H <> S+ 0 0 43 -3,-1.0 4,-2.3 1,-0.2 5,-0.2 0.873 82.2 44.7 -56.1 -51.8 -10.0 5.7 1.9 147 159 A E H > S+ 0 0 77 -4,-0.4 4,-2.0 -3,-0.2 -1,-0.2 0.907 114.9 47.6 -59.3 -46.2 -10.3 3.7 -1.3 148 160 A A H > S+ 0 0 23 -4,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.867 112.8 48.9 -69.2 -36.4 -12.9 5.9 -3.0 149 161 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.936 110.9 49.8 -67.5 -45.5 -10.9 9.1 -2.2 150 162 A A H <>S+ 0 0 26 -4,-2.3 5,-2.1 -5,-0.2 4,-0.4 0.871 115.1 44.6 -62.4 -37.4 -7.7 7.7 -3.5 151 163 A K H ><5S+ 0 0 171 -4,-2.0 3,-0.7 3,-0.2 -1,-0.2 0.939 112.2 49.6 -71.6 -48.7 -9.4 6.6 -6.7 152 164 A E H 3<5S+ 0 0 73 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.879 124.1 29.9 -60.6 -39.7 -11.3 9.8 -7.3 153 165 A W T 3<5S- 0 0 53 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.241 106.8-119.0-110.8 15.4 -8.3 12.1 -6.9 154 166 A N T < 5 + 0 0 144 -3,-0.7 -3,-0.2 -4,-0.4 -4,-0.1 0.902 48.0 176.5 55.3 49.0 -5.6 9.7 -8.1 155 167 A L < - 0 0 25 -5,-2.1 -1,-0.2 -6,-0.2 -107,-0.0 -0.569 35.3 -97.7 -86.7 148.7 -3.7 9.6 -4.8 156 168 A P > - 0 0 61 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.338 27.7-123.4 -59.6 145.5 -0.6 7.4 -4.2 157 169 A E T 3 S+ 0 0 191 1,-0.3 -64,-0.1 -65,-0.0 -2,-0.0 0.772 108.9 67.1 -59.9 -25.7 -1.3 4.1 -2.4 158 170 A S T 3 S+ 0 0 33 -66,-0.1 -65,-3.0 2,-0.1 2,-0.7 0.604 74.5 99.9 -76.4 -13.5 1.2 5.2 0.2 159 171 A W E < -D 92 0A 61 -3,-1.7 2,-0.7 -67,-0.2 -67,-0.2 -0.675 60.1-161.5 -77.0 112.0 -1.0 8.0 1.4 160 172 A K E -D 91 0A 89 -69,-2.3 -69,-2.0 -2,-0.7 2,-0.1 -0.860 17.4-129.2-100.7 113.4 -2.8 6.8 4.6 161 173 A L E +D 90 0A 1 -2,-0.7 -71,-0.3 -71,-0.2 3,-0.1 -0.409 35.4 165.2 -66.3 132.2 -5.8 8.9 5.5 162 174 A R E - 0 0 54 -73,-3.3 2,-0.3 1,-0.4 -72,-0.2 0.642 56.6 -10.5-117.8 -24.7 -5.8 10.2 9.1 163 175 A G E -D 89 0A 2 -74,-1.3 -74,-2.6 -23,-0.1 2,-0.4 -0.981 48.1-134.3-174.0 156.2 -8.4 12.9 9.4 164 176 A Q E -DE 88 139A 1 -25,-2.5 -25,-2.9 -2,-0.3 2,-0.9 -0.949 14.9-158.7-131.3 112.2 -10.8 15.3 7.5 165 177 A L E -DE 87 138A 0 -78,-3.1 -78,-2.8 -2,-0.4 2,-0.4 -0.805 9.2-159.5 -96.9 104.6 -10.9 18.9 8.5 166 178 A V E +DE 86 137A 0 -29,-2.5 -29,-2.2 -2,-0.9 2,-0.3 -0.721 20.6 178.1 -83.6 129.8 -14.1 20.5 7.3 167 179 A F E +DE 85 136A 1 -82,-2.6 -82,-2.1 -2,-0.4 -83,-0.9 -0.948 14.7 113.2-141.0 155.0 -13.9 24.3 7.1 168 180 A G E - E 0 135A 0 -33,-2.2 -33,-2.5 -2,-0.3 -151,-0.2 -0.985 63.0 -27.7 173.9-167.0 -15.9 27.3 6.2 169 181 A S E -BE 16 134A 7 -153,-1.8 -153,-2.0 -2,-0.3 2,-0.5 -0.472 66.1-109.0 -70.8 144.6 -17.5 30.5 7.4 170 182 A I E +B 15 0A 79 -37,-0.6 -155,-0.2 -155,-0.2 -1,-0.1 -0.651 40.9 169.5 -78.8 121.0 -18.7 30.5 10.9 171 183 A E + 0 0 111 -157,-3.0 -156,-0.2 -2,-0.5 -1,-0.2 0.515 68.9 16.4-111.9 -10.3 -22.5 30.4 11.0 172 184 A A S S- 0 0 41 -158,-0.8 -1,-0.3 0, 0.0 -158,-0.3 -0.949 87.9 -98.5-156.5 150.8 -23.0 29.7 14.7 173 185 A P - 0 0 119 0, 0.0 -160,-0.2 0, 0.0 -159,-0.1 -0.174 44.3 -92.7 -67.8 156.6 -20.7 29.9 17.8 174 186 A A - 0 0 30 1,-0.1 -162,-0.1 -162,-0.1 3,-0.1 -0.256 45.6-111.7 -57.5 153.6 -18.9 27.1 19.3 175 187 A G - 0 0 54 -164,-0.4 -1,-0.1 1,-0.2 2,-0.1 -0.047 44.3 -69.2 -75.4-174.5 -20.5 25.2 22.2 176 188 A E - 0 0 202 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.456 48.8-167.3 -76.9 152.4 -19.5 25.2 25.8 177 189 A K - 0 0 101 -2,-0.1 2,-0.2 -3,-0.1 -3,-0.0 -0.994 6.3-153.9-145.3 135.5 -16.3 23.4 26.9 178 190 A T - 0 0 134 -2,-0.3 2,-0.3 0, 0.0 0, 0.0 -0.593 8.3-146.4-102.7 167.7 -15.0 22.4 30.3 179 191 A F - 0 0 147 -2,-0.2 3,-0.1 0, 0.0 -2,-0.0 -0.978 20.3-109.4-133.3 145.8 -11.4 21.9 31.4 180 192 A M - 0 0 99 -2,-0.3 2,-0.3 1,-0.1 5,-0.0 -0.211 47.4 -85.9 -61.4 160.9 -9.8 19.5 33.9 181 193 A D > - 0 0 98 1,-0.1 3,-1.8 2,-0.0 4,-0.5 -0.586 33.8-132.7 -64.5 127.2 -8.4 20.7 37.2 182 194 A D G >> S+ 0 0 104 -2,-0.3 4,-2.2 1,-0.3 3,-1.6 0.844 104.6 65.3 -47.8 -38.8 -4.8 21.8 36.7 183 195 A A G 34 S+ 0 0 72 1,-0.3 -1,-0.3 2,-0.2 -2,-0.0 0.736 97.9 54.6 -64.0 -23.0 -3.8 19.8 39.8 184 196 A D G <4 S+ 0 0 120 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.577 121.1 24.7 -88.4 -7.9 -4.8 16.6 38.0 185 197 A R T <4 S+ 0 0 127 -3,-1.6 2,-0.4 -4,-0.5 -2,-0.2 0.546 111.3 62.9-134.3 -6.4 -2.6 17.1 34.9 186 198 A F < + 0 0 121 -4,-2.2 2,-0.4 -5,-0.1 -1,-0.2 -0.985 49.1 177.4-126.7 124.4 0.4 19.4 35.8 187 199 A I - 0 0 162 -2,-0.4 2,-0.5 -3,-0.1 -4,-0.0 -0.995 10.2-164.7-122.6 127.3 3.1 18.7 38.3 188 200 A V + 0 0 139 -2,-0.4 2,-0.3 2,-0.0 -2,-0.0 -0.959 10.0 178.6-114.1 128.0 5.8 21.2 38.8 189 201 A A 0 0 96 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.987 360.0 360.0-133.0 145.4 9.0 20.2 40.6 190 202 A K 0 0 156 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.872 360.0 360.0-117.1 360.0 12.2 22.2 41.4