==== 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 TRANSFERASE/ANTIBIOTIC 11-MAY-08 3D3H . COMPND 2 MOLECULE: PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR Y.YUAN,P.SLIZ,S.WALKER . 174 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9859.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 115 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.1 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 0.6 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 . 1 0.6 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 . 4 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 46.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 0 2 2 1 0 2 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 61 A Q 0 0 144 0, 0.0 2,-1.2 0, 0.0 102,-0.2 0.000 360.0 360.0 360.0 -38.7 20.4 35.6 23.6 2 62 A K + 0 0 183 1,-0.1 2,-0.3 2,-0.0 3,-0.1 -0.069 360.0 88.3 -75.3 36.3 20.2 39.3 24.0 3 63 A R + 0 0 186 -2,-1.2 -1,-0.1 1,-0.1 0, 0.0 -0.805 62.5 65.0-141.8 95.3 19.8 38.7 27.8 4 64 A F + 0 0 92 -2,-0.3 102,-0.4 102,-0.0 103,-0.3 0.267 57.1 165.2 157.0 48.5 22.9 38.4 29.9 5 65 A Y - 0 0 128 -3,-0.1 2,-0.4 101,-0.1 86,-0.1 -0.597 11.2-174.0 -86.2 144.7 24.8 41.7 29.9 6 66 A V - 0 0 9 -2,-0.2 99,-0.1 84,-0.2 100,-0.1 -0.989 24.5-118.4-141.2 129.2 27.6 42.4 32.4 7 67 A S > - 0 0 34 -2,-0.4 3,-2.2 1,-0.1 4,-0.3 -0.284 27.1-114.0 -65.9 151.4 29.4 45.7 33.0 8 68 A I G > S+ 0 0 15 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.799 113.2 65.6 -54.1 -34.1 33.2 45.8 32.4 9 69 A D G 3 S+ 0 0 122 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.577 102.1 47.9 -69.1 -9.1 33.7 46.5 36.1 10 70 A K G < S+ 0 0 90 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.355 90.9 94.7-110.6 2.0 32.4 43.0 37.0 11 71 A I S < S- 0 0 6 -3,-1.4 107,-0.1 -4,-0.3 5,-0.1 -0.859 82.0-115.8 -97.1 123.2 34.5 41.2 34.4 12 72 A P >> - 0 0 33 0, 0.0 4,-1.9 0, 0.0 3,-0.6 -0.157 15.6-119.9 -57.7 149.5 37.8 39.8 35.8 13 73 A E H 3> S+ 0 0 135 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.865 112.4 59.7 -56.8 -40.4 41.2 41.1 34.6 14 74 A H H 3> S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.861 106.3 46.5 -58.6 -38.5 42.2 37.6 33.4 15 75 A V H <> S+ 0 0 1 -3,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.940 115.6 44.1 -69.7 -49.0 39.2 37.5 31.0 16 76 A I H X S+ 0 0 11 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.925 117.2 47.3 -60.6 -45.9 39.8 40.9 29.6 17 77 A N H X S+ 0 0 25 -4,-3.2 4,-2.5 1,-0.2 -1,-0.2 0.851 107.5 55.5 -66.5 -35.2 43.5 40.3 29.4 18 78 A A H X S+ 0 0 0 -4,-1.9 4,-1.5 -5,-0.3 -1,-0.2 0.904 110.7 45.4 -65.1 -41.6 43.0 36.8 27.8 19 79 A F H X>S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.6 0.897 113.7 48.9 -68.6 -41.0 41.0 38.4 25.0 20 80 A V H X5S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 7,-0.2 0.954 111.8 47.9 -63.3 -49.0 43.4 41.3 24.4 21 81 A A H <5S+ 0 0 3 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.838 119.6 39.7 -60.3 -35.6 46.5 39.0 24.2 22 82 A T H <5S+ 0 0 29 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.898 129.3 21.4 -82.5 -45.9 44.8 36.6 21.8 23 83 A E H <5S+ 0 0 41 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.772 135.7 4.4 -98.9 -29.4 42.8 38.9 19.5 24 84 A D ><< - 0 0 9 -4,-1.8 3,-2.6 -5,-0.6 4,-0.2 -0.467 54.0-178.1-161.7 78.3 44.3 42.4 19.6 25 85 A R T 3 S+ 0 0 109 -4,-0.3 3,-0.3 1,-0.3 -4,-0.1 0.811 89.5 47.5 -51.9 -35.6 47.5 42.9 21.7 26 86 A N T >> S+ 0 0 63 1,-0.2 3,-2.0 2,-0.1 4,-1.7 0.184 75.2 123.5 -93.2 18.1 47.6 46.6 20.9 27 87 A F T <4 + 0 0 0 -3,-2.6 -1,-0.2 1,-0.3 5,-0.2 0.875 68.7 53.8 -43.3 -53.5 43.9 47.2 21.7 28 88 A W T 34 S+ 0 0 94 -3,-0.3 -1,-0.3 -4,-0.2 57,-0.1 0.620 116.8 36.9 -62.9 -13.1 44.4 49.9 24.3 29 89 A H T <4 S+ 0 0 159 -3,-2.0 -1,-0.2 56,-0.0 -2,-0.2 0.725 94.1 82.0-114.3 -27.2 46.6 52.0 22.0 30 90 A H S < S- 0 0 17 -4,-1.7 4,-0.1 -3,-0.1 0, 0.0 -0.134 74.6-120.4 -75.7 178.1 45.4 52.0 18.4 31 91 A F S S- 0 0 113 2,-0.8 49,-0.2 50,-0.0 50,-0.1 -0.126 72.9 -67.2-111.0 35.5 42.5 54.0 16.9 32 92 A G S S+ 0 0 0 -5,-0.2 2,-0.4 48,-0.1 17,-0.3 0.097 124.2 58.7 104.8 -23.3 40.3 51.2 15.7 33 93 A I - 0 0 27 15,-0.1 -2,-0.8 43,-0.1 15,-0.1 -0.997 68.0-152.1-139.9 139.6 42.7 50.0 13.0 34 94 A D > + 0 0 14 13,-0.4 4,-2.2 -2,-0.4 3,-0.2 -0.841 13.3 178.7-123.5 99.8 46.2 48.7 13.5 35 95 A P H > S+ 0 0 66 0, 0.0 4,-3.3 0, 0.0 5,-0.3 0.903 87.1 54.1 -57.9 -50.4 48.7 49.1 10.5 36 96 A V H > S+ 0 0 86 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.833 111.8 48.2 -56.1 -32.6 51.7 47.6 12.4 37 97 A A H > S+ 0 0 26 -3,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.918 111.7 47.7 -74.3 -45.2 49.4 44.6 13.0 38 98 A I H X S+ 0 0 80 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.946 115.9 44.0 -61.0 -50.8 48.2 44.4 9.4 39 99 A V H >X S+ 0 0 99 -4,-3.3 3,-1.3 1,-0.2 4,-0.7 0.985 115.8 45.8 -57.3 -61.5 51.8 44.6 8.0 40 100 A R H 3< S+ 0 0 169 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.719 117.8 46.7 -55.0 -22.5 53.3 42.2 10.6 41 101 A A H 3< S+ 0 0 20 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.659 93.8 74.6 -93.4 -19.9 50.3 39.9 9.9 42 102 A A H << 0 0 85 -4,-1.6 -2,-0.2 -3,-1.3 -1,-0.2 0.691 360.0 360.0 -64.8 -16.9 50.6 40.3 6.1 43 103 A I < 0 0 176 -4,-0.7 -1,-0.1 -3,-0.1 -3,-0.0 -0.312 360.0 360.0 -57.1 360.0 53.6 37.9 6.5 44 ! 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 45 113 A Q 0 0 192 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 118.9 47.4 35.2 11.3 46 114 A G - 0 0 59 1,-0.1 -4,-0.0 2,-0.1 0, 0.0 -0.319 360.0-157.0 -81.1 167.8 44.7 37.8 11.1 47 115 A G + 0 0 22 -2,-0.1 -13,-0.4 -6,-0.1 -9,-0.2 0.291 49.2 120.5-128.9 9.1 45.2 41.6 11.5 48 116 A S - 0 0 39 -11,-0.1 -15,-0.1 -15,-0.1 2,-0.1 -0.503 54.9-131.5 -79.1 143.6 41.8 42.8 12.5 49 117 A T > - 0 0 1 -17,-0.3 4,-1.6 -2,-0.2 5,-0.1 -0.315 25.6-106.1 -85.8 172.2 41.3 44.7 15.8 50 118 A I H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 3,-0.4 0.943 123.2 55.8 -62.2 -46.1 38.7 44.0 18.5 51 119 A T H > S+ 0 0 0 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.858 105.5 51.4 -53.9 -39.5 37.0 47.2 17.3 52 120 A Q H > S+ 0 0 8 -20,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.849 109.2 50.0 -67.9 -35.7 36.8 45.8 13.8 53 121 A Q H X S+ 0 0 16 -4,-1.6 4,-1.9 -3,-0.4 -2,-0.2 0.890 109.5 51.1 -70.2 -39.9 35.2 42.6 15.0 54 122 A L H < S+ 0 0 8 -4,-2.6 3,-0.4 1,-0.2 -2,-0.2 0.973 113.1 45.9 -59.9 -50.9 32.6 44.5 17.0 55 123 A A H >< S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.2 4,-0.4 0.892 108.7 56.0 -57.6 -43.7 31.8 46.5 13.8 56 124 A K H >< S+ 0 0 78 -4,-2.4 3,-0.9 1,-0.3 -1,-0.2 0.865 106.8 49.9 -58.3 -38.1 31.7 43.4 11.7 57 125 A N T 3< S+ 0 0 77 -4,-1.9 -1,-0.3 -3,-0.4 -2,-0.2 0.362 95.1 73.1 -84.9 5.5 29.1 41.8 13.9 58 126 A L T < S+ 0 0 106 -3,-1.7 -1,-0.2 -4,-0.2 -2,-0.2 0.595 80.0 91.2 -91.7 -14.2 26.9 45.0 13.8 59 127 A F S < S- 0 0 63 -3,-0.9 3,-0.0 -4,-0.4 13,-0.0 -0.471 73.0-140.7 -78.7 153.6 25.9 44.2 10.2 60 128 A L S S+ 0 0 175 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 0.955 86.1 46.5 -79.7 -56.2 22.8 42.1 9.6 61 129 A T S S- 0 0 71 1,-0.0 2,-0.7 2,-0.0 -2,-0.1 -0.638 80.4-136.7 -87.4 146.6 24.0 39.9 6.7 62 130 A R + 0 0 203 -2,-0.3 2,-0.3 2,-0.0 -5,-0.0 -0.636 40.8 149.7-109.6 77.7 27.4 38.3 7.0 63 131 A E - 0 0 83 -2,-0.7 -2,-0.0 2,-0.0 2,-0.0 -0.691 36.1-147.9-101.1 156.7 29.3 38.6 3.7 64 132 A R + 0 0 129 -2,-0.3 2,-0.2 4,-0.0 -2,-0.0 -0.354 40.9 141.3-124.4 55.7 33.0 38.9 3.4 65 133 A T > - 0 0 64 1,-0.1 4,-1.6 -2,-0.0 3,-0.3 -0.533 62.9-116.9 -91.3 160.6 33.8 41.1 0.4 66 134 A L H > S+ 0 0 132 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.862 113.2 67.8 -62.5 -33.0 36.6 43.7 0.2 67 135 A E H > S+ 0 0 129 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.920 107.4 33.6 -54.1 -49.8 33.8 46.2 -0.1 68 136 A R H > S+ 0 0 22 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.735 104.7 69.6 -84.3 -18.9 32.5 45.7 3.4 69 137 A K H X S+ 0 0 80 -4,-1.6 4,-1.6 1,-0.2 -1,-0.2 0.932 105.8 45.8 -59.7 -38.1 35.8 45.0 5.0 70 138 A I H X S+ 0 0 90 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.912 109.2 52.7 -67.9 -43.8 36.4 48.7 4.3 71 139 A K H X S+ 0 0 99 -4,-1.2 4,-1.9 1,-0.2 -1,-0.2 0.845 109.2 51.7 -60.4 -33.1 32.9 49.7 5.6 72 140 A E H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.872 107.6 51.7 -72.1 -35.2 33.8 47.9 8.8 73 141 A A H X S+ 0 0 21 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.853 110.1 48.4 -69.2 -35.0 37.0 49.7 9.1 74 142 A L H X S+ 0 0 106 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.912 111.9 49.1 -70.9 -42.3 35.3 53.1 8.7 75 143 A L H X S+ 0 0 66 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.915 109.1 54.1 -61.9 -43.7 32.7 52.1 11.3 76 144 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.908 107.3 50.1 -58.9 -43.6 35.5 51.0 13.6 77 145 A I H X S+ 0 0 38 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.892 111.8 47.5 -63.0 -41.4 37.2 54.4 13.4 78 146 A K H X S+ 0 0 125 -4,-2.0 4,-1.7 2,-0.2 3,-0.4 0.923 110.4 51.5 -66.4 -44.9 34.0 56.3 14.2 79 147 A I H >X S+ 0 0 20 -4,-2.7 4,-3.1 1,-0.3 3,-0.5 0.940 107.9 53.4 -55.7 -46.9 33.2 54.1 17.1 80 148 A E H 3< S+ 0 0 29 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.801 109.2 48.8 -57.6 -32.4 36.7 54.7 18.5 81 149 A R H 3< S+ 0 0 198 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.773 117.5 42.2 -78.5 -25.9 36.0 58.4 18.2 82 150 A T H << S+ 0 0 74 -4,-1.7 2,-0.3 -3,-0.5 -2,-0.2 0.878 116.5 32.0 -89.2 -44.6 32.7 58.1 20.0 83 151 A F S < S- 0 0 105 -4,-3.1 -1,-0.1 -5,-0.1 2,-0.0 -0.853 79.8-112.9-118.7 154.3 33.2 55.6 22.9 84 152 A D > - 0 0 99 -2,-0.3 4,-2.1 1,-0.1 3,-0.4 -0.245 34.8 -98.4 -80.6 171.3 36.2 55.0 25.1 85 153 A K H > S+ 0 0 34 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.890 119.9 51.0 -55.1 -48.5 38.3 51.8 25.2 86 154 A K H > S+ 0 0 109 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.808 112.2 48.7 -62.6 -29.9 36.7 50.2 28.3 87 155 A K H > S+ 0 0 83 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.884 110.5 48.7 -77.1 -41.1 33.2 50.7 26.7 88 156 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.905 112.1 50.5 -63.7 -41.4 34.2 49.2 23.4 89 157 A M H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.872 110.6 50.7 -64.3 -36.3 35.7 46.3 25.3 90 158 A E H X S+ 0 0 11 -4,-1.3 4,-0.8 2,-0.2 -2,-0.2 0.948 110.9 45.6 -67.5 -50.5 32.5 45.9 27.2 91 159 A L H >X S+ 0 0 63 -4,-2.6 4,-1.1 1,-0.2 3,-0.6 0.897 115.0 49.7 -58.5 -43.3 30.2 45.9 24.2 92 160 A Y H >X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 3,-0.7 0.937 108.1 50.9 -61.9 -50.3 32.5 43.4 22.5 93 161 A L H 3< S+ 0 0 0 -4,-2.5 12,-2.7 1,-0.2 13,-0.2 0.565 113.5 46.8 -67.7 -9.4 32.7 41.0 25.4 94 162 A N H << S+ 0 0 18 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.597 117.2 40.9-104.2 -18.1 28.9 40.9 25.7 95 163 A Q H << S+ 0 0 45 -4,-1.1 -2,-0.2 -3,-0.7 -3,-0.1 0.732 82.3 114.5-100.4 -29.8 28.2 40.4 22.0 96 164 A I < - 0 0 10 -4,-2.2 8,-2.9 7,-0.2 2,-0.5 -0.157 65.9-127.9 -50.3 124.0 30.8 37.9 20.9 97 165 A Y B +A 103 0A 88 6,-0.2 6,-0.2 1,-0.1 -1,-0.1 -0.649 29.5 176.9 -76.7 125.5 29.5 34.5 19.8 98 166 A L - 0 0 0 4,-3.0 5,-0.1 -2,-0.5 -1,-0.1 0.101 44.3-101.9-118.3 22.4 31.3 31.9 21.7 99 167 A G S > S+ 0 0 2 3,-0.2 3,-2.0 40,-0.1 -1,-0.3 0.088 94.8 68.5 81.0 165.8 29.6 28.7 20.5 100 168 A S T 3 S- 0 0 48 1,-0.3 3,-0.1 -3,-0.1 -1,-0.0 0.805 129.2 -61.8 55.0 34.2 26.9 26.4 21.9 101 169 A G T 3 S+ 0 0 51 1,-0.2 2,-0.7 10,-0.0 -1,-0.3 0.654 101.8 138.2 70.8 15.1 24.4 29.3 21.6 102 170 A A < - 0 0 2 -3,-2.0 -4,-3.0 6,-0.0 2,-0.6 -0.845 30.0-176.3-100.8 115.0 26.3 31.5 24.0 103 171 A Y B +A 97 0A 87 -2,-0.7 4,-0.3 -6,-0.2 -6,-0.2 -0.945 59.2 14.2-107.3 117.3 26.6 35.2 23.0 104 172 A G S > S- 0 0 0 -8,-2.9 4,-1.6 -2,-0.6 -10,-0.3 -0.071 90.1 -85.9 102.8 155.4 28.8 37.1 25.5 105 173 A V H > S+ 0 0 0 -12,-2.7 4,-2.3 2,-0.2 5,-0.1 0.809 121.8 53.3 -69.2 -33.2 31.2 36.1 28.3 106 174 A E H > S+ 0 0 10 -102,-0.4 4,-1.7 -13,-0.2 -1,-0.2 0.921 112.0 44.9 -68.4 -43.6 28.6 35.7 31.0 107 175 A A H > S+ 0 0 8 -103,-0.3 4,-2.5 -4,-0.3 -2,-0.2 0.871 114.0 50.6 -66.3 -37.6 26.4 33.4 29.0 108 176 A A H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 5,-0.4 0.904 107.2 53.9 -66.0 -42.5 29.6 31.4 27.9 109 177 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 6,-1.0 0.873 112.1 44.8 -59.1 -41.0 30.7 31.1 31.5 110 178 A Q H X S+ 0 0 65 -4,-1.7 4,-1.6 4,-0.3 -2,-0.2 0.933 115.8 45.6 -70.8 -46.5 27.3 29.6 32.5 111 179 A V H < S+ 0 0 61 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.897 125.0 30.8 -64.9 -41.7 27.2 27.2 29.5 112 180 A Y H < S+ 0 0 22 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.741 140.0 13.8 -91.9 -24.0 30.8 26.0 29.8 113 181 A F H < S- 0 0 51 -4,-1.9 -3,-0.2 -5,-0.4 -2,-0.2 0.373 90.3-122.1-133.6 4.1 31.4 26.2 33.5 114 182 A G S < S+ 0 0 66 -4,-1.6 2,-0.3 -5,-0.3 -4,-0.3 0.886 78.7 89.0 54.7 43.1 28.0 26.7 35.2 115 183 A K S S- 0 0 65 -6,-1.0 -2,-0.2 -9,-0.2 -1,-0.2 -0.960 81.9 -80.5-157.7 172.4 29.1 29.9 36.9 116 184 A H > - 0 0 70 -2,-0.3 3,-2.5 1,-0.1 4,-0.1 -0.503 41.2-115.8 -79.9 149.8 29.3 33.7 36.6 117 185 A V G > S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.836 115.7 61.0 -54.2 -34.0 32.1 35.3 34.6 118 186 A W G 3 S+ 0 0 108 1,-0.3 -1,-0.3 -107,-0.1 -107,-0.1 0.495 99.6 55.7 -74.9 -1.1 33.3 36.9 37.8 119 187 A E G < S+ 0 0 103 -3,-2.5 -1,-0.3 2,-0.1 -2,-0.2 0.241 83.6 122.9-109.9 9.5 33.9 33.5 39.3 120 188 A L < - 0 0 17 -3,-1.6 -106,-0.1 -4,-0.1 2,-0.1 -0.477 53.8-138.9 -78.1 142.8 36.1 32.3 36.5 121 189 A S > - 0 0 44 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.395 32.6 -97.9 -88.8 172.9 39.7 31.1 37.1 122 190 A L H > S+ 0 0 18 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.858 124.3 48.3 -60.7 -40.0 42.6 31.9 34.9 123 191 A D H > S+ 0 0 29 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.813 112.0 50.1 -72.5 -29.1 42.4 28.7 32.9 124 192 A E H > S+ 0 0 29 2,-0.2 4,-1.3 1,-0.2 -2,-0.2 0.875 108.4 52.0 -74.9 -39.0 38.7 29.1 32.4 125 193 A A H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 3,-0.3 0.925 107.0 54.0 -61.9 -44.3 39.1 32.7 31.2 126 194 A A H X S+ 0 0 0 -4,-1.8 4,-0.7 1,-0.2 -1,-0.2 0.787 101.9 58.2 -61.4 -32.1 41.7 31.5 28.6 127 195 A L H >< S+ 0 0 19 -4,-0.9 3,-0.6 1,-0.2 4,-0.5 0.894 105.0 50.1 -66.9 -39.5 39.3 28.9 27.2 128 196 A L H >< S+ 0 0 0 -4,-1.3 3,-1.3 -3,-0.3 -2,-0.2 0.901 105.7 56.0 -65.6 -40.0 36.8 31.5 26.3 129 197 A A H 3< S+ 0 0 0 -4,-1.6 4,-0.3 1,-0.2 -1,-0.2 0.676 100.4 61.7 -67.0 -14.8 39.4 33.6 24.6 130 198 A A T << S+ 0 0 0 -4,-0.7 4,-0.3 -3,-0.6 3,-0.3 0.670 92.9 66.4 -84.6 -15.9 40.2 30.7 22.3 131 199 A L S X S+ 0 0 0 -3,-1.3 3,-1.9 -4,-0.5 7,-0.2 0.871 76.8 74.3 -77.6 -40.9 36.7 30.4 20.8 132 200 A P T 3 S+ 0 0 24 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.801 88.2 65.0 -43.7 -37.9 36.3 33.6 18.7 133 201 A K T 3 S- 0 0 122 -3,-0.3 -2,-0.1 -4,-0.3 -3,-0.1 0.880 136.7 -23.2 -54.0 -40.4 38.6 32.3 16.0 134 202 A A X> - 0 0 26 -3,-1.9 4,-2.0 -4,-0.3 3,-0.5 -0.434 62.0-165.7-175.7 90.8 36.1 29.6 15.3 135 203 A P H 3> S+ 0 0 24 0, 0.0 4,-0.5 0, 0.0 -2,-0.1 0.863 92.2 44.4 -51.0 -46.5 33.6 28.5 18.0 136 204 A A H 34 S+ 0 0 59 1,-0.2 -5,-0.0 2,-0.2 3,-0.0 0.760 113.4 51.4 -74.2 -24.6 32.5 25.3 16.3 137 205 A K H <4 S+ 0 0 94 -3,-0.5 -1,-0.2 -6,-0.2 9,-0.2 0.802 121.7 30.6 -82.0 -28.8 36.1 24.3 15.4 138 206 A Y H < S+ 0 0 30 -4,-2.0 -2,-0.2 -7,-0.2 -1,-0.2 0.242 83.6 142.0-113.6 12.7 37.5 24.8 19.0 139 207 A N >X - 0 0 0 -4,-0.5 4,-1.8 -5,-0.2 3,-1.3 -0.322 43.6-150.6 -59.3 124.3 34.3 23.9 21.0 140 208 A P T 34 S+ 0 0 27 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.919 89.7 71.3 -63.0 -40.7 35.2 22.0 24.1 141 209 A F T 34 S+ 0 0 126 1,-0.2 -2,-0.1 2,-0.2 -3,-0.0 0.563 126.0 1.1 -52.6 -11.2 31.9 20.1 24.1 142 210 A Y T <4 S+ 0 0 127 -3,-1.3 -1,-0.2 -6,-0.0 -3,-0.1 0.377 137.1 44.3-161.2 8.2 33.0 18.1 21.1 143 211 A H X + 0 0 62 -4,-1.8 4,-1.6 -3,-0.2 3,-0.3 -0.309 61.7 149.8-149.7 48.3 36.5 19.1 20.1 144 212 A P H > + 0 0 72 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.729 65.4 66.9 -58.4 -25.3 38.1 19.1 23.6 145 213 A E H > S+ 0 0 173 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.963 111.0 29.2 -63.4 -55.4 41.5 18.1 22.0 146 214 A R H > S+ 0 0 82 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.699 115.2 63.0 -81.4 -15.0 42.0 21.3 20.1 147 215 A A H X S+ 0 0 2 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.916 107.2 44.2 -70.0 -42.3 40.1 23.4 22.6 148 216 A L H X S+ 0 0 88 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.861 113.2 52.1 -67.2 -39.4 42.7 22.5 25.2 149 217 A Q H X S+ 0 0 143 -4,-1.3 4,-1.5 2,-0.2 -2,-0.2 0.961 113.0 42.8 -63.7 -51.2 45.5 23.1 22.7 150 218 A R H X S+ 0 0 31 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.851 110.7 57.2 -67.3 -30.7 44.2 26.6 21.8 151 219 A R H X S+ 0 0 15 -4,-2.1 4,-2.1 1,-0.2 3,-0.3 0.935 107.4 47.6 -61.5 -47.8 43.5 27.3 25.5 152 220 A N H X S+ 0 0 44 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.801 108.9 55.3 -64.3 -27.6 47.2 26.6 26.3 153 221 A L H X S+ 0 0 84 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.822 106.2 51.1 -73.0 -32.5 48.2 28.8 23.4 154 222 A V H X S+ 0 0 1 -4,-1.6 4,-2.4 -3,-0.3 -2,-0.2 0.936 108.8 50.8 -68.1 -45.8 46.1 31.7 24.9 155 223 A L H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.848 108.1 53.6 -58.6 -37.3 47.9 31.2 28.2 156 224 A K H X S+ 0 0 88 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.922 108.3 49.1 -64.5 -44.3 51.2 31.4 26.4 157 225 A R H X S+ 0 0 31 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.885 110.9 50.4 -63.6 -37.2 50.1 34.7 24.8 158 226 A M H X>S+ 0 0 0 -4,-2.4 5,-2.1 2,-0.2 6,-0.7 0.916 109.8 50.2 -67.1 -41.4 49.1 36.0 28.2 159 227 A L H ><5S+ 0 0 48 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.936 111.0 49.5 -59.9 -47.8 52.5 35.0 29.7 160 228 A E H 3<5S+ 0 0 104 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.860 109.2 51.1 -60.4 -40.2 54.3 36.7 26.8 161 229 A E H 3<5S- 0 0 63 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.505 115.7-115.0 -76.3 -6.4 52.3 40.0 27.2 162 230 A G T <<5S+ 0 0 61 -3,-1.2 -3,-0.2 -4,-0.5 -2,-0.1 0.603 80.2 125.0 83.0 12.5 53.1 40.0 30.9 163 231 A Y S - 0 0 58 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.486 31.3-108.6 -91.3 163.0 53.4 35.1 36.1 166 234 A P H > S+ 0 0 78 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.904 122.0 53.0 -55.7 -40.0 55.4 32.0 35.2 167 235 A E H > S+ 0 0 133 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.944 109.6 46.8 -59.8 -50.4 54.0 30.4 38.3 168 236 A Q H > S+ 0 0 68 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.896 111.3 52.9 -59.6 -42.9 50.4 31.1 37.2 169 237 A Y H X S+ 0 0 55 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.958 108.3 49.1 -57.2 -55.2 51.2 29.9 33.6 170 238 A E H < S+ 0 0 114 -4,-2.6 4,-0.5 1,-0.2 -1,-0.2 0.831 113.6 47.0 -55.3 -37.2 52.5 26.5 34.8 171 239 A E H >< S+ 0 0 128 -4,-1.9 3,-0.7 -5,-0.2 4,-0.3 0.948 113.1 47.7 -71.2 -47.6 49.5 26.0 37.0 172 240 A A H >< S+ 0 0 3 -4,-2.6 3,-1.6 1,-0.2 -2,-0.2 0.885 105.4 55.1 -61.1 -46.4 46.9 26.9 34.4 173 241 A V T 3< S+ 0 0 22 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.1 0.713 108.0 53.4 -62.7 -18.8 48.3 24.8 31.5 174 242 A N T < 0 0 122 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.479 360.0 360.0 -94.2 -5.3 48.0 21.8 33.7 175 243 A K < 0 0 138 -3,-1.6 -1,-0.2 -4,-0.3 -2,-0.2 0.777 360.0 360.0 -76.1 360.0 44.3 22.3 34.6