==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 02-JUN-10 3NB7 . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1A; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR P.SLIZ,Y.YUAN,S.WALKER . 177 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9872.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 117 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 . 3 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 47.5 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 0 0 0 1 1 2 1 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 59 A G 0 0 99 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 118.2 14.3 37.8 23.6 2 60 A I - 0 0 148 1,-0.2 0, 0.0 2,-0.1 0, 0.0 0.918 360.0 -59.8 -42.5 -63.3 16.3 37.0 20.5 3 61 A Q S S+ 0 0 66 102,-0.0 2,-1.8 103,-0.0 103,-0.2 0.106 102.8 123.5-171.6 3.4 19.5 36.3 22.4 4 62 A K + 0 0 157 3,-0.0 2,-0.4 0, 0.0 3,-0.2 -0.029 46.2 122.8 -69.2 35.6 19.9 39.7 24.0 5 63 A R + 0 0 167 -2,-1.8 105,-0.2 1,-0.2 101,-0.2 -0.848 55.5 29.6-104.4 138.2 19.9 37.8 27.3 6 64 A F + 0 0 104 -2,-0.4 2,-0.5 1,-0.2 104,-0.4 0.976 64.5 175.5 82.5 68.8 22.8 38.1 29.7 7 65 A Y - 0 0 126 -3,-0.2 2,-0.4 102,-0.1 -1,-0.2 -0.895 4.3-176.2-105.0 135.0 24.4 41.6 29.4 8 66 A V - 0 0 5 -2,-0.5 100,-0.1 85,-0.2 101,-0.1 -0.991 24.4-122.1-133.3 125.7 27.2 42.4 31.9 9 67 A S > - 0 0 33 -2,-0.4 3,-2.5 1,-0.1 4,-0.1 -0.276 29.9-108.3 -65.5 152.5 28.9 45.7 32.1 10 68 A I G > S+ 0 0 14 1,-0.3 3,-2.0 2,-0.2 -1,-0.1 0.825 115.7 63.6 -46.8 -42.0 32.7 45.9 31.7 11 69 A D G 3 S+ 0 0 119 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.560 101.3 51.7 -65.3 -8.3 33.2 46.6 35.4 12 70 A K G < S+ 0 0 92 -3,-2.5 -1,-0.3 2,-0.1 -2,-0.2 0.167 91.5 95.8-112.3 15.8 31.8 43.2 36.3 13 71 A I S < S- 0 0 8 -3,-2.0 108,-0.1 -4,-0.1 5,-0.1 -0.932 81.5-108.8-112.7 126.3 34.1 41.3 33.9 14 72 A P >> - 0 0 28 0, 0.0 4,-2.0 0, 0.0 3,-0.9 -0.154 15.6-128.5 -52.6 137.0 37.3 39.7 35.1 15 73 A E H 3> S+ 0 0 140 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.856 111.3 59.3 -53.5 -36.3 40.7 41.2 34.1 16 74 A H H 3> S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.859 104.9 47.0 -63.9 -35.7 41.6 37.7 33.0 17 75 A V H <> S+ 0 0 0 -3,-0.9 4,-2.1 2,-0.2 -2,-0.2 0.942 114.2 46.2 -71.8 -47.0 38.7 37.5 30.5 18 76 A I H X S+ 0 0 11 -4,-2.0 4,-2.5 1,-0.2 3,-0.3 0.974 116.4 45.5 -57.1 -56.6 39.4 40.9 29.0 19 77 A N H X S+ 0 0 24 -4,-2.8 4,-2.8 1,-0.2 5,-0.3 0.860 108.3 56.4 -57.4 -37.9 43.1 40.2 28.7 20 78 A A H X S+ 0 0 0 -4,-1.9 4,-1.5 -5,-0.3 -1,-0.2 0.928 111.9 43.3 -61.3 -42.6 42.5 36.8 27.3 21 79 A F H X>S+ 0 0 0 -4,-2.1 4,-2.3 -3,-0.3 5,-0.5 0.872 116.9 46.3 -70.3 -38.0 40.5 38.3 24.5 22 80 A V H X5S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.978 112.6 47.6 -68.4 -56.6 42.9 41.2 23.9 23 81 A A H <5S+ 0 0 2 -4,-2.8 4,-0.3 1,-0.2 -1,-0.2 0.847 120.5 40.6 -51.4 -39.1 46.1 39.1 23.9 24 82 A T H <5S+ 0 0 29 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.857 131.1 17.1 -80.3 -40.5 44.4 36.6 21.5 25 83 A E H <5S+ 0 0 39 -4,-2.3 -3,-0.2 -5,-0.1 -2,-0.2 0.685 138.5 10.9-108.8 -27.2 42.5 38.8 19.0 26 84 A D ><< + 0 0 9 -4,-2.2 3,-2.1 -5,-0.5 4,-0.2 -0.492 60.3 178.2-156.3 73.0 43.8 42.4 19.3 27 85 A R T 3 S+ 0 0 133 -4,-0.3 3,-0.3 1,-0.3 -4,-0.1 0.814 88.0 41.7 -50.2 -35.8 47.0 42.5 21.3 28 86 A N T >> S+ 0 0 62 1,-0.2 4,-1.1 -6,-0.1 3,-1.0 -0.133 78.7 125.9-106.5 35.6 47.4 46.2 20.8 29 87 A F T <4 + 0 0 0 -3,-2.1 3,-0.3 1,-0.2 -1,-0.2 0.873 63.8 59.5 -61.2 -44.0 43.7 47.0 21.2 30 88 A W T 34 S+ 0 0 86 -3,-0.3 -1,-0.2 -4,-0.2 58,-0.1 0.609 112.8 38.6 -65.9 -10.1 44.0 49.7 23.9 31 89 A H T <4 S+ 0 0 155 -3,-1.0 -1,-0.2 57,-0.0 -2,-0.2 0.641 93.8 82.4-118.5 -15.6 46.2 51.9 21.7 32 90 A H S < S- 0 0 15 -4,-1.1 4,-0.1 -3,-0.3 -3,-0.0 -0.124 71.1-122.9 -83.4-173.4 45.0 51.9 18.0 33 91 A F S S- 0 0 110 2,-0.9 50,-0.2 51,-0.0 3,-0.1 0.050 74.6 -57.8-119.7 26.5 42.2 53.9 16.4 34 92 A G S S+ 0 0 0 1,-0.1 21,-0.3 -5,-0.1 2,-0.3 -0.184 125.5 43.6 127.2 -43.6 39.9 51.3 14.9 35 93 A I S S- 0 0 24 19,-0.1 -2,-0.9 16,-0.1 -1,-0.1 -0.929 75.2-132.6-130.6 156.4 42.3 49.5 12.7 36 94 A D > - 0 0 9 -2,-0.3 4,-3.1 14,-0.2 5,-0.2 -0.879 16.0-175.6-117.6 101.2 45.9 48.4 13.3 37 95 A P H > S+ 0 0 66 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.933 89.8 45.1 -55.2 -54.1 48.4 49.3 10.6 38 96 A V H > S+ 0 0 103 2,-0.2 4,-3.7 1,-0.2 5,-0.3 0.912 114.1 49.2 -58.7 -46.7 51.3 47.5 12.2 39 97 A A H > S+ 0 0 38 1,-0.2 4,-1.1 2,-0.2 11,-0.3 0.932 110.9 50.9 -59.3 -45.5 49.1 44.4 13.0 40 98 A I H X S+ 0 0 88 -4,-3.1 4,-1.4 2,-0.2 -2,-0.2 0.874 117.5 39.1 -60.0 -39.8 47.9 44.5 9.3 41 99 A V H >X S+ 0 0 100 -4,-2.3 4,-1.3 2,-0.2 3,-0.5 0.968 115.1 50.0 -74.0 -56.4 51.5 44.6 8.1 42 100 A R H 3X S+ 0 0 159 -4,-3.7 4,-0.9 1,-0.3 -2,-0.2 0.691 108.7 59.5 -54.9 -17.4 52.9 42.2 10.7 43 101 A A H 3< S+ 0 0 14 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.927 95.0 58.3 -77.1 -48.9 50.0 40.0 9.6 44 102 A A H << S+ 0 0 83 -4,-1.4 -2,-0.2 -3,-0.5 -1,-0.1 0.902 100.2 61.5 -46.0 -49.7 51.1 39.7 6.0 45 103 A I H < 0 0 111 -4,-1.3 -1,-0.2 0, 0.0 -2,-0.2 0.937 360.0 360.0 -41.7 -76.5 54.4 38.2 7.1 46 104 A V < 0 0 111 -4,-0.9 -3,-0.1 0, 0.0 -4,-0.0 0.566 360.0 360.0-103.5 360.0 53.0 35.1 8.8 47 ! 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 48 113 A Q 0 0 173 0, 0.0 -5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-134.5 47.1 34.5 11.0 49 114 A G + 0 0 40 1,-0.1 2,-0.4 -7,-0.1 -9,-0.1 -0.016 360.0 115.4 63.8-168.4 46.7 38.3 11.2 50 115 A G + 0 0 44 -11,-0.3 -14,-0.2 -14,-0.1 -7,-0.1 -0.879 49.8 13.0 123.2-146.0 43.7 40.4 10.4 51 116 A S - 0 0 39 -2,-0.4 2,-0.2 1,-0.1 -16,-0.1 -0.090 55.3-115.6 -78.8 171.2 41.2 42.6 12.1 52 117 A T > - 0 0 1 -18,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.557 36.5-103.1 -99.4 165.9 40.9 44.5 15.4 53 118 A I H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.931 124.3 53.9 -56.8 -44.4 38.3 43.9 18.1 54 119 A T H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.875 106.6 51.6 -58.7 -38.6 36.5 47.0 16.9 55 120 A Q H > S+ 0 0 24 -21,-0.3 4,-3.2 2,-0.2 -1,-0.2 0.927 107.9 51.2 -64.5 -44.0 36.4 45.6 13.4 56 121 A Q H X S+ 0 0 15 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.840 109.2 52.2 -62.3 -32.9 34.9 42.3 14.6 57 122 A L H >< S+ 0 0 8 -4,-2.0 3,-0.9 -5,-0.2 -1,-0.2 0.955 111.5 45.4 -67.4 -47.1 32.3 44.3 16.4 58 123 A A H >< S+ 0 0 0 -4,-2.3 3,-3.2 1,-0.3 4,-0.4 0.938 104.1 63.0 -59.1 -48.7 31.4 46.2 13.3 59 124 A K H >< S+ 0 0 61 -4,-3.2 3,-0.6 1,-0.3 -1,-0.3 0.788 104.2 50.3 -45.7 -31.9 31.4 43.0 11.2 60 125 A N T << S+ 0 0 46 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.340 92.9 72.4 -95.3 7.7 28.5 41.9 13.4 61 126 A L T < S+ 0 0 107 -3,-3.2 2,-0.5 -4,-0.1 -1,-0.2 0.367 77.0 94.8 -99.5 1.7 26.4 45.1 13.0 62 127 A F S < S- 0 0 53 -3,-0.6 13,-0.0 -4,-0.4 0, 0.0 -0.819 72.4-144.5 -93.9 130.7 25.5 44.1 9.5 63 128 A L S S+ 0 0 188 -2,-0.5 2,-0.2 2,-0.1 -1,-0.1 0.819 86.1 66.4 -63.0 -28.4 22.2 42.3 9.2 64 129 A T S S- 0 0 85 -3,-0.0 2,-0.4 1,-0.0 -2,-0.2 -0.482 80.3-135.4 -91.4 160.5 23.9 40.3 6.4 65 130 A R + 0 0 191 -2,-0.2 2,-0.2 -5,-0.0 -5,-0.1 -0.542 48.7 152.0-115.1 63.1 26.8 37.9 6.7 66 131 A E - 0 0 73 -2,-0.4 -4,-0.1 -7,-0.1 -2,-0.0 -0.612 29.1-173.6 -92.9 152.8 28.8 39.2 3.6 67 132 A R + 0 0 199 -2,-0.2 -1,-0.1 4,-0.0 5,-0.1 0.232 34.0 135.2-132.4 14.5 32.6 38.9 3.3 68 133 A T > - 0 0 65 1,-0.1 4,-1.8 3,-0.1 5,-0.1 -0.010 69.5-108.3 -57.7 168.8 33.4 40.9 0.1 69 134 A L H > S+ 0 0 121 2,-0.2 4,-1.3 1,-0.2 5,-0.2 0.882 121.2 57.4 -68.0 -36.2 36.3 43.3 -0.0 70 135 A E H >> S+ 0 0 120 1,-0.2 4,-1.9 2,-0.2 3,-1.0 0.963 106.4 47.1 -57.4 -53.9 33.7 46.1 -0.1 71 136 A R H 3> S+ 0 0 14 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.870 105.8 59.2 -57.0 -39.8 32.1 45.0 3.1 72 137 A K H 3X S+ 0 0 97 -4,-1.8 4,-1.8 1,-0.2 -1,-0.3 0.822 108.7 45.8 -60.7 -29.3 35.5 44.7 4.8 73 138 A I H X S+ 0 0 118 -4,-2.0 4,-0.7 2,-0.2 3,-0.6 0.912 110.1 53.0 -68.8 -40.4 33.8 56.0 13.4 82 147 A I H >X S+ 0 0 21 -4,-3.3 4,-2.8 1,-0.3 3,-1.6 0.932 105.7 54.3 -58.7 -46.6 32.9 53.9 16.5 83 148 A E H 3< S+ 0 0 30 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.736 107.4 51.1 -59.0 -26.1 36.3 54.6 18.0 84 149 A R H << S+ 0 0 201 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.604 116.6 41.7 -86.6 -11.8 35.7 58.3 17.6 85 150 A T H << S+ 0 0 71 -3,-1.6 2,-0.3 -4,-0.7 -2,-0.2 0.789 118.4 28.8-102.8 -40.1 32.3 58.0 19.3 86 151 A F S < S- 0 0 112 -4,-2.8 -1,-0.2 -5,-0.1 2,-0.0 -0.929 79.2-112.5-127.3 151.1 32.8 55.6 22.3 87 152 A D > - 0 0 99 -2,-0.3 4,-2.5 -3,-0.1 5,-0.2 -0.230 33.7-100.7 -78.4 169.2 35.9 54.9 24.5 88 153 A K H > S+ 0 0 33 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.908 118.6 52.9 -56.0 -49.6 37.9 51.6 24.7 89 154 A K H > S+ 0 0 117 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.885 113.4 46.1 -57.2 -36.7 36.3 50.2 27.9 90 155 A K H > S+ 0 0 75 2,-0.2 4,-2.8 -3,-0.2 -1,-0.2 0.906 111.6 49.2 -72.0 -43.2 32.9 50.7 26.3 91 156 A I H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.924 112.0 50.3 -61.5 -42.7 33.8 49.2 23.0 92 157 A M H X S+ 0 0 0 -4,-3.1 4,-2.6 -5,-0.2 -1,-0.2 0.931 109.5 52.0 -61.0 -42.9 35.3 46.3 24.9 93 158 A E H X S+ 0 0 7 -4,-2.0 4,-1.3 -5,-0.3 -2,-0.2 0.960 113.0 42.9 -57.6 -54.2 32.0 46.0 26.8 94 159 A L H X S+ 0 0 66 -4,-2.8 4,-0.9 2,-0.2 3,-0.4 0.926 115.1 49.2 -56.8 -51.6 29.8 45.9 23.7 95 160 A Y H >X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 3,-1.4 0.955 109.8 50.6 -52.4 -57.8 32.1 43.5 21.8 96 161 A L H 3< S+ 0 0 0 -4,-2.6 12,-1.6 1,-0.3 -1,-0.2 0.724 111.4 49.2 -55.8 -27.8 32.4 41.0 24.7 97 162 A N H 3< S+ 0 0 14 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.561 116.3 39.5 -91.0 -10.5 28.6 40.9 25.1 98 163 A Q H << S+ 0 0 42 -3,-1.4 -2,-0.2 -4,-0.9 -3,-0.1 0.702 84.3 113.5-109.2 -26.3 27.7 40.4 21.4 99 164 A I < - 0 0 7 -4,-2.2 8,-2.7 -5,-0.2 2,-0.3 -0.224 66.4-125.6 -55.8 125.6 30.4 37.9 20.3 100 165 A Y B +A 106 0A 89 6,-0.2 6,-0.2 1,-0.1 -1,-0.1 -0.542 28.8 177.2 -73.5 133.6 29.2 34.4 19.4 101 166 A L - 0 0 0 4,-2.8 5,-0.1 1,-0.3 -1,-0.1 -0.015 48.0 -92.5-127.4 27.9 31.1 31.8 21.3 102 167 A G S > S+ 0 0 1 3,-0.3 3,-2.1 40,-0.1 -1,-0.3 0.117 98.1 61.9 81.6 160.2 29.4 28.6 20.2 103 168 A S T 3 S- 0 0 44 1,-0.3 3,-0.1 -3,-0.1 -1,-0.0 0.858 129.3 -60.1 53.5 44.0 26.5 26.5 21.5 104 169 A G T 3 S+ 0 0 52 1,-0.2 2,-0.6 10,-0.0 -1,-0.3 0.601 100.4 144.6 64.4 9.2 24.0 29.3 21.0 105 170 A A < - 0 0 0 -3,-2.1 -4,-2.8 6,-0.1 2,-0.5 -0.717 27.8-175.7 -88.3 121.3 26.0 31.4 23.4 106 171 A Y B > +A 100 0A 81 -2,-0.6 4,-0.5 -6,-0.2 -6,-0.2 -0.954 56.3 3.5-116.0 115.3 26.2 35.2 22.7 107 172 A G H > S- 0 0 0 -8,-2.7 4,-1.3 -2,-0.5 -10,-0.3 -0.127 92.9 -76.9 97.9 161.2 28.5 37.2 25.0 108 173 A V H > S+ 0 0 0 -12,-1.6 4,-3.0 2,-0.2 5,-0.1 0.881 126.2 52.8 -63.6 -41.1 30.8 36.2 27.8 109 174 A E H > S+ 0 0 10 -103,-0.3 4,-2.0 2,-0.2 5,-0.2 0.974 107.9 46.6 -61.0 -58.9 28.0 35.7 30.3 110 175 A A H X S+ 0 0 8 -4,-0.5 4,-2.2 -104,-0.4 -1,-0.2 0.846 115.9 51.5 -52.2 -31.6 25.9 33.3 28.2 111 176 A A H X S+ 0 0 0 -4,-1.3 4,-2.9 2,-0.2 5,-0.5 0.945 101.8 56.2 -71.8 -50.4 29.1 31.5 27.6 112 177 A A H X S+ 0 0 0 -4,-3.0 4,-2.2 1,-0.2 6,-1.2 0.892 114.8 41.3 -49.4 -43.6 30.2 31.2 31.2 113 178 A Q H X S+ 0 0 51 -4,-2.0 4,-1.9 4,-0.3 -1,-0.2 0.951 114.3 48.3 -71.1 -51.6 27.0 29.4 31.9 114 179 A V H < S+ 0 0 59 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.892 126.6 29.0 -56.2 -41.1 26.7 27.2 28.8 115 180 A Y H < S+ 0 0 22 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.759 138.6 16.5 -93.6 -27.8 30.3 26.1 29.3 116 181 A F H < S- 0 0 54 -4,-2.2 -3,-0.2 -5,-0.5 -2,-0.2 0.108 88.8-121.4-135.8 23.4 31.0 26.2 33.0 117 182 A G S < S+ 0 0 72 -4,-1.9 -4,-0.3 -6,-0.2 2,-0.2 0.719 82.0 84.9 42.3 27.6 27.6 26.5 34.8 118 183 A K S S- 0 0 54 -6,-1.2 2,-0.3 -9,-0.1 -2,-0.2 -0.815 82.5 -76.3-144.5-174.8 28.6 29.8 36.4 119 184 A H > - 0 0 70 -2,-0.2 3,-2.7 -7,-0.1 4,-0.3 -0.627 38.1-118.2 -90.2 147.8 28.9 33.5 36.0 120 185 A V G > S+ 0 0 0 1,-0.3 3,-1.5 -2,-0.3 -1,-0.1 0.857 117.1 54.0 -50.5 -39.1 31.5 35.3 34.0 121 186 A W G 3 S+ 0 0 108 1,-0.3 -1,-0.3 -108,-0.1 -108,-0.1 0.629 103.1 58.6 -73.8 -9.0 32.9 37.0 37.1 122 187 A E G < S+ 0 0 101 -3,-2.7 -1,-0.3 -108,-0.0 -2,-0.2 0.360 83.6 119.5 -96.9 2.9 33.2 33.5 38.7 123 188 A L < - 0 0 16 -3,-1.5 -107,-0.1 -4,-0.3 -106,-0.1 -0.440 56.4-136.8 -76.2 142.5 35.5 32.3 36.0 124 189 A S > - 0 0 41 -2,-0.2 4,-1.9 1,-0.1 5,-0.2 -0.319 32.3 -98.3 -86.4 174.9 39.1 31.1 36.6 125 190 A L H > S+ 0 0 21 1,-0.2 4,-2.2 2,-0.2 3,-0.3 0.956 125.2 46.3 -60.2 -51.1 42.1 32.0 34.5 126 191 A D H > S+ 0 0 25 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.815 111.1 53.6 -62.3 -30.0 42.0 28.8 32.5 127 192 A E H > S+ 0 0 27 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.848 108.9 49.1 -72.5 -32.6 38.2 29.2 32.1 128 193 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 -3,-0.3 -2,-0.2 0.888 105.6 57.2 -71.7 -39.3 38.8 32.6 30.6 129 194 A A H X S+ 0 0 0 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.850 103.0 56.0 -61.1 -33.8 41.4 31.3 28.2 130 195 A L H < S+ 0 0 15 -4,-1.2 3,-0.4 1,-0.2 4,-0.4 0.885 105.2 50.1 -67.4 -39.8 38.9 28.9 26.8 131 196 A L H >< S+ 0 0 0 -4,-1.1 3,-1.6 1,-0.2 -2,-0.2 0.924 107.4 53.9 -65.3 -42.1 36.4 31.6 25.9 132 197 A A H 3< S+ 0 0 0 -4,-1.9 4,-0.3 1,-0.3 -1,-0.2 0.723 101.9 60.7 -65.1 -19.9 39.0 33.7 24.1 133 198 A A T 3< S+ 0 0 0 -4,-0.9 4,-0.3 -3,-0.4 -1,-0.3 0.575 95.4 64.9 -83.8 -8.4 39.9 30.7 22.0 134 199 A L S X S+ 0 0 0 -3,-1.6 3,-2.4 -4,-0.4 7,-0.2 0.928 78.1 73.4 -82.6 -47.1 36.4 30.4 20.5 135 200 A P T 3 S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.772 90.5 62.8 -36.1 -43.5 35.9 33.6 18.5 136 201 A K T 3 S- 0 0 121 -4,-0.3 -2,-0.1 1,-0.2 -3,-0.1 0.864 136.1 -18.0 -53.7 -40.1 38.2 32.4 15.7 137 202 A A X> - 0 0 26 -3,-2.4 4,-2.1 -4,-0.3 3,-0.5 -0.467 60.7-170.7-172.2 88.4 35.8 29.4 15.1 138 203 A P T 34 S+ 0 0 24 0, 0.0 4,-0.5 0, 0.0 -2,-0.1 0.903 92.4 45.4 -51.1 -46.8 33.3 28.5 17.7 139 204 A A T 34 S+ 0 0 59 1,-0.2 3,-0.1 2,-0.2 6,-0.1 0.745 112.1 50.7 -72.8 -24.3 32.3 25.3 15.9 140 205 A K T <4 S+ 0 0 101 -3,-0.5 -1,-0.2 -6,-0.2 9,-0.2 0.824 122.2 30.5 -82.9 -30.5 35.9 24.2 15.2 141 206 A Y S < S+ 0 0 23 -4,-2.1 -2,-0.2 -7,-0.2 -1,-0.2 0.176 79.2 143.1-113.1 15.8 37.1 24.6 18.8 142 207 A N >> - 0 0 1 -4,-0.5 4,-2.6 1,-0.2 3,-1.5 -0.425 45.5-146.1 -63.4 117.6 33.9 23.9 20.7 143 208 A P T 34 S+ 0 0 29 0, 0.0 -1,-0.2 0, 0.0 8,-0.1 0.805 92.6 69.9 -53.1 -31.7 34.9 21.9 23.9 144 209 A F T 34 S+ 0 0 126 1,-0.2 -2,-0.1 2,-0.2 -3,-0.0 0.828 122.8 5.8 -58.6 -36.1 31.7 19.9 23.7 145 210 A Y T <4 S+ 0 0 125 -3,-1.5 -1,-0.2 1,-0.1 3,-0.1 0.464 138.6 40.5-128.4 -4.0 32.7 18.0 20.6 146 211 A H X + 0 0 49 -4,-2.6 4,-2.9 1,-0.1 5,-0.3 -0.355 60.8 152.5-137.6 52.2 36.3 19.0 19.9 147 212 A P H > S+ 0 0 73 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.761 73.8 59.0 -55.7 -23.3 37.7 19.1 23.4 148 213 A E H > S+ 0 0 94 2,-0.2 4,-1.7 3,-0.1 5,-0.2 0.959 112.0 33.6 -72.5 -53.6 41.1 18.2 21.8 149 214 A R H > S+ 0 0 73 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.898 119.2 55.9 -68.1 -37.6 41.4 21.3 19.5 150 215 A A H X S+ 0 0 2 -4,-2.9 4,-1.3 1,-0.2 -2,-0.2 0.896 107.2 49.8 -58.8 -42.6 39.6 23.3 22.1 151 216 A L H X S+ 0 0 84 -4,-1.8 4,-1.9 -5,-0.3 -1,-0.2 0.913 111.8 44.0 -65.2 -48.4 42.2 22.4 24.8 152 217 A Q H X S+ 0 0 126 -4,-1.7 4,-1.2 1,-0.2 -1,-0.2 0.861 112.4 52.5 -68.6 -35.0 45.3 23.2 22.8 153 218 A R H X S+ 0 0 29 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.831 106.8 55.3 -70.1 -27.2 43.9 26.4 21.6 154 219 A R H X S+ 0 0 15 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.935 107.9 46.8 -66.1 -48.1 43.1 27.3 25.2 155 220 A N H X S+ 0 0 38 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.720 108.4 57.9 -66.4 -21.8 46.7 26.8 26.2 156 221 A L H X S+ 0 0 84 -4,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.893 105.4 48.3 -74.0 -42.6 47.7 28.8 23.2 157 222 A V H X S+ 0 0 1 -4,-1.8 4,-3.0 2,-0.2 -2,-0.2 0.934 111.6 51.3 -60.3 -45.6 45.7 31.8 24.5 158 223 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.912 108.3 50.7 -57.3 -45.0 47.4 31.2 27.8 159 224 A K H X S+ 0 0 91 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.882 111.0 50.0 -61.6 -36.9 50.8 31.3 26.1 160 225 A R H X S+ 0 0 28 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.962 109.4 49.7 -66.4 -49.6 49.7 34.6 24.4 161 226 A M H X>S+ 0 0 0 -4,-3.0 5,-2.3 1,-0.2 6,-0.7 0.864 109.1 53.6 -55.7 -38.7 48.6 36.1 27.8 162 227 A L H ><5S+ 0 0 50 -4,-2.4 3,-1.0 1,-0.2 -1,-0.2 0.929 107.7 49.6 -62.3 -45.8 51.9 35.1 29.2 163 228 A E H 3<5S+ 0 0 95 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.779 109.3 52.1 -64.7 -30.3 53.8 36.9 26.4 164 229 A E H 3<5S- 0 0 65 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.565 114.9-118.6 -82.1 -9.1 51.8 40.0 26.9 165 230 A G T <<5S+ 0 0 61 -3,-1.0 -3,-0.2 -4,-0.6 -2,-0.1 0.649 77.6 128.2 81.2 14.6 52.6 39.9 30.6 166 231 A Y S - 0 0 52 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.433 31.2-109.5 -89.1 165.4 52.9 35.2 35.5 169 234 A P H > S+ 0 0 78 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.904 121.9 51.1 -61.2 -39.3 54.8 32.0 34.6 170 235 A E H > S+ 0 0 131 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.969 110.1 48.8 -61.0 -50.8 53.5 30.3 37.7 171 236 A Q H > S+ 0 0 71 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.837 111.7 52.3 -56.0 -35.4 50.0 31.3 36.8 172 237 A Y H X S+ 0 0 51 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.973 107.3 48.7 -65.4 -57.0 50.7 29.9 33.3 173 238 A E H X S+ 0 0 119 -4,-2.8 4,-0.7 1,-0.2 -2,-0.2 0.879 112.8 48.9 -51.6 -43.7 52.0 26.5 34.4 174 239 A E H X S+ 0 0 120 -4,-2.3 4,-0.6 -5,-0.2 3,-0.5 0.928 112.8 46.8 -65.7 -44.1 49.0 26.0 36.6 175 240 A A H >< S+ 0 0 3 -4,-1.8 3,-1.6 1,-0.2 -2,-0.2 0.930 105.2 56.3 -64.2 -49.4 46.4 26.9 34.0 176 241 A V H 3< S+ 0 0 24 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.721 109.8 49.7 -58.8 -19.0 47.8 24.9 31.1 177 242 A N H 3< 0 0 127 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.588 360.0 360.0 -94.8 -12.1 47.4 21.8 33.3 178 243 A K << 0 0 138 -3,-1.6 -1,-0.2 -4,-0.6 -2,-0.2 0.684 360.0 360.0 -70.2 360.0 43.8 22.5 34.4