==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-MAY-04 1TDG . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR T.SUN,C.R.BETHEL,R.A.BONOMO,J.R.KNOX . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 70.6 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 . 38 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 8 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 35.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.3 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 0 0 0 1 0 0 1 2 2 1 0 1 0 1 0 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 . 0 2 0 1 0 0 1 2 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 . 2 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 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 26 A S 0 0 71 0, 0.0 254,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 155.6 37.0 30.4 9.6 2 27 A P - 0 0 53 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.161 360.0 -63.8 -79.3 176.5 37.0 30.8 13.4 3 28 A Q > - 0 0 92 1,-0.1 4,-2.5 258,-0.1 5,-0.2 -0.266 53.8-108.6 -60.5 151.0 35.3 28.6 16.0 4 29 A P H > S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.889 118.4 46.8 -47.4 -51.2 31.5 28.6 15.7 5 30 A L H > S+ 0 0 65 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.887 112.2 50.2 -64.0 -38.9 30.9 30.5 18.9 6 31 A E H > S+ 0 0 100 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.889 111.4 48.9 -67.5 -36.2 33.5 33.1 18.0 7 32 A Q H X S+ 0 0 19 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.900 107.5 54.7 -68.3 -40.6 31.9 33.5 14.5 8 33 A I H X S+ 0 0 0 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.926 110.7 46.7 -57.4 -44.8 28.4 33.9 16.1 9 34 A K H X S+ 0 0 86 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.928 109.4 52.8 -63.2 -45.4 29.8 36.7 18.2 10 35 A L H X S+ 0 0 80 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.876 106.6 55.6 -58.0 -37.4 31.5 38.4 15.2 11 36 A S H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 6,-0.3 0.898 106.4 48.2 -64.4 -41.3 28.2 38.3 13.5 12 37 A E H X>S+ 0 0 31 -4,-1.7 4,-2.5 2,-0.2 5,-0.6 0.918 112.4 50.6 -65.1 -40.6 26.4 40.2 16.2 13 38 A S H <5S+ 0 0 93 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.913 115.0 42.0 -62.0 -43.9 29.2 42.7 16.2 14 39 A Q H <5S+ 0 0 109 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.871 122.9 37.9 -73.4 -37.2 29.0 43.2 12.4 15 40 A L H <5S- 0 0 7 -4,-2.6 228,-0.4 -5,-0.2 -2,-0.2 0.703 92.2-137.7 -85.8 -22.3 25.2 43.2 12.3 16 41 A S T <5S+ 0 0 95 -4,-2.5 2,-0.2 1,-0.3 -3,-0.2 0.790 71.5 106.0 65.9 26.8 24.5 45.2 15.5 17 42 A G S -A 232 0A 23 5,-2.7 4,-2.2 -2,-0.4 207,-0.3 -0.549 27.2-149.2 -67.8 123.9 22.5 16.1 17.2 26 51 A L T 4 S+ 0 0 20 205,-2.4 -1,-0.2 -2,-0.4 206,-0.1 0.912 91.3 46.9 -63.9 -42.8 19.4 15.0 15.4 27 52 A A T 4 S+ 0 0 77 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.900 130.4 16.0 -68.5 -41.0 19.4 11.4 16.6 28 53 A S T 4 S- 0 0 71 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.688 92.0-122.0-108.5 -22.6 20.1 12.0 20.3 29 54 A G < + 0 0 17 -4,-2.2 2,-0.2 1,-0.3 -3,-0.1 0.543 49.3 164.1 90.6 5.0 19.3 15.6 21.0 30 55 A R - 0 0 105 -5,-0.1 -5,-2.7 -6,-0.1 2,-0.6 -0.405 34.6-135.1 -60.0 126.5 22.9 16.3 22.3 31 56 A T E +B 24 0A 78 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.773 31.4 169.3 -89.3 118.5 23.3 20.1 22.4 32 57 A L E + 0 0 38 -9,-2.8 2,-0.4 -2,-0.6 -1,-0.2 0.879 67.3 19.0 -93.0 -48.7 26.7 21.1 20.9 33 58 A T E +B 23 0A 15 -10,-1.2 -10,-2.2 2,-0.0 2,-0.4 -0.989 63.1 176.6-128.5 135.3 26.5 24.8 20.6 34 59 A A E +B 22 0A 57 -2,-0.4 2,-0.4 -12,-0.2 -12,-0.2 -0.960 4.1 168.5-142.4 121.0 24.0 27.2 22.3 35 60 A W E S-B 21 0A 56 -14,-2.6 -14,-2.7 -2,-0.4 4,-0.1 -0.980 80.2 -19.9-135.8 120.4 23.9 31.0 22.0 36 61 A R S > S+ 0 0 73 -2,-0.4 3,-1.6 -16,-0.2 123,-0.1 0.856 87.1 157.7 48.9 36.1 21.0 33.0 23.3 37 62 A A T 3 + 0 0 11 1,-0.3 122,-2.6 -16,-0.2 123,-0.5 0.670 67.0 45.2 -65.5 -19.6 19.2 29.7 23.1 38 63 A D T 3 S+ 0 0 138 120,-0.1 -1,-0.3 119,-0.1 2,-0.3 0.245 92.7 102.2-108.3 11.6 16.6 30.7 25.6 39 64 A E S < S- 0 0 59 -3,-1.6 2,-0.2 -4,-0.1 120,-0.1 -0.671 76.8-106.0 -94.5 150.6 15.9 34.1 24.1 40 65 A R + 0 0 86 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.530 38.1 173.3 -80.8 142.1 12.9 34.9 21.9 41 66 A F E -E 156 0B 0 115,-2.4 115,-2.1 -2,-0.2 2,-0.2 -0.992 40.4-100.3-143.8 142.7 13.1 35.4 18.2 42 67 A P E -E 155 0B 6 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.467 26.3-150.4 -64.6 134.0 10.4 35.8 15.6 43 68 A M > + 0 0 3 111,-2.1 3,-1.7 -2,-0.2 112,-0.1 0.841 29.3 171.8 -72.8 -34.5 9.8 32.5 13.8 44 69 A M G > - 0 0 0 110,-0.5 3,-1.8 100,-0.4 4,-0.2 -0.264 69.2 -11.6 56.1-144.5 8.8 34.1 10.5 45 70 A S G > S+ 0 0 19 1,-0.3 3,-1.8 167,-0.2 -1,-0.3 0.661 123.1 79.5 -58.4 -20.4 8.4 31.5 7.7 46 71 A T G X> S+ 0 0 0 -3,-1.7 3,-1.4 1,-0.3 4,-0.6 0.724 75.5 76.0 -64.3 -17.7 10.1 28.8 9.8 47 72 A F H <> S+ 0 0 1 -3,-1.8 4,-2.4 1,-0.3 3,-0.4 0.759 77.1 77.9 -64.0 -21.9 6.9 28.2 11.6 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-2.3 1,-0.2 -1,-0.3 0.754 85.4 58.2 -61.1 -26.0 5.6 26.4 8.6 49 74 A V H <> S+ 0 0 0 -3,-1.4 4,-1.1 -4,-0.2 -1,-0.2 0.929 109.9 43.7 -69.9 -42.2 7.5 23.3 9.4 50 75 A V H X S+ 0 0 2 -4,-0.6 4,-1.9 -3,-0.4 3,-0.3 0.911 110.7 57.2 -66.0 -41.7 5.7 23.1 12.8 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 3,-0.3 0.941 108.7 44.2 -53.2 -52.9 2.4 23.9 11.0 52 77 A a H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.727 106.6 61.1 -69.5 -18.4 2.7 20.9 8.7 53 78 A G H X S+ 0 0 0 -4,-1.1 4,-1.7 -3,-0.3 -1,-0.2 0.899 106.0 47.4 -70.8 -37.6 3.8 18.7 11.6 54 79 A A H X S+ 0 0 4 -4,-1.9 4,-1.7 -3,-0.3 -2,-0.2 0.869 110.6 51.7 -68.8 -37.0 0.4 19.5 13.2 55 80 A V H X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.928 109.5 49.6 -64.4 -44.8 -1.3 18.7 9.8 56 81 A L H X S+ 0 0 1 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.852 105.9 57.1 -63.4 -33.8 0.5 15.4 9.7 57 82 A A H X S+ 0 0 27 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.909 107.1 48.4 -63.4 -41.2 -0.6 14.7 13.3 58 83 A R H X>S+ 0 0 76 -4,-1.7 5,-2.7 2,-0.2 6,-0.8 0.891 110.7 51.1 -65.5 -38.5 -4.2 15.1 12.2 59 84 A V H ><5S+ 0 0 37 -4,-2.0 3,-1.3 4,-0.2 5,-0.2 0.940 108.9 50.7 -63.1 -46.5 -3.6 12.8 9.2 60 85 A D H 3<5S+ 0 0 61 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.872 110.4 50.1 -58.1 -37.9 -2.1 10.2 11.5 61 86 A A H 3<5S- 0 0 67 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.570 117.5-114.7 -78.0 -9.8 -5.2 10.5 13.7 62 87 A G T <<5S+ 0 0 62 -3,-1.3 -3,-0.2 -4,-0.6 -2,-0.1 0.630 89.2 111.3 85.6 14.1 -7.5 10.1 10.7 63 88 A D S - 0 0 116 -2,-0.3 3,-0.7 1,-0.1 29,-0.4 -0.999 17.6-142.5-136.3 136.7 -5.9 13.4 4.5 66 91 A L T 3 S+ 0 0 26 -2,-0.4 29,-2.8 1,-0.2 30,-0.5 0.765 106.3 58.4 -68.7 -20.8 -3.0 14.8 2.5 67 92 A E T 3 S+ 0 0 138 27,-0.2 -1,-0.2 26,-0.2 29,-0.0 0.736 76.6 117.0 -77.5 -24.7 -5.2 13.9 -0.5 68 93 A R < - 0 0 97 -3,-0.7 26,-1.8 25,-0.1 2,-0.5 -0.216 62.1-137.3 -53.1 120.8 -8.1 16.1 0.5 69 94 A K E -F 93 0C 100 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.710 14.5-159.0 -86.7 124.6 -8.7 18.8 -2.0 70 95 A I E -F 92 0C 25 22,-3.3 22,-2.2 -2,-0.5 2,-0.5 -0.876 2.5-154.9-104.2 129.8 -9.4 22.3 -0.7 71 96 A H + 0 0 119 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.900 20.5 175.7-105.2 128.5 -11.1 24.8 -2.9 72 97 A Y - 0 0 10 -2,-0.5 2,-0.3 15,-0.3 19,-0.1 -0.805 22.9-119.7-128.8 171.2 -10.5 28.4 -2.1 73 98 A R > - 0 0 165 -2,-0.3 3,-1.8 1,-0.1 4,-0.4 -0.730 26.7-112.5-111.7 161.2 -11.3 31.9 -3.4 74 99 A Q G > S+ 0 0 143 1,-0.3 3,-1.6 -2,-0.3 -1,-0.1 0.850 116.2 62.2 -59.0 -35.1 -9.2 34.8 -4.7 75 100 A Q G 3 S+ 0 0 159 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.668 94.9 63.7 -65.5 -15.5 -10.3 36.9 -1.7 76 101 A D G < S+ 0 0 69 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.646 83.5 103.5 -81.7 -15.7 -8.6 34.3 0.5 77 102 A L < - 0 0 43 -3,-1.6 2,-0.2 -4,-0.4 4,-0.1 -0.421 50.1-170.8 -74.0 141.4 -5.2 35.0 -0.9 78 103 A V - 0 0 47 -2,-0.1 30,-0.3 1,-0.1 29,-0.1 -0.671 46.0 -46.9-119.1 176.7 -2.6 37.1 0.9 79 104 A D S S+ 0 0 120 -2,-0.2 28,-0.2 28,-0.1 -1,-0.1 -0.195 116.0 14.2 -52.1 124.7 0.7 38.6 -0.1 80 105 A Y + 0 0 130 1,-0.1 27,-2.6 27,-0.1 28,-0.5 0.977 61.9 156.3 71.8 90.8 3.0 36.1 -2.0 81 106 A S > + 0 0 5 25,-0.2 4,-2.3 26,-0.2 5,-0.2 -0.490 2.8 164.0-139.3 61.4 1.1 33.0 -3.3 82 107 A P T 4 S+ 0 0 34 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.772 82.8 26.6 -52.8 -33.1 3.2 31.8 -6.2 83 108 A V T >4 S+ 0 0 32 2,-0.1 3,-1.8 -3,-0.1 4,-0.3 0.875 119.7 51.5 -97.6 -53.0 1.6 28.4 -6.2 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 7,-0.1 0.803 100.5 63.2 -57.7 -31.9 -1.8 28.9 -4.7 85 110 A E G 3< S+ 0 0 95 -4,-2.3 3,-0.5 1,-0.3 -1,-0.3 0.705 97.9 59.5 -67.8 -15.7 -2.7 31.8 -7.0 86 111 A K G < S+ 0 0 141 -3,-1.8 -1,-0.3 -5,-0.2 3,-0.2 0.498 101.2 54.9 -89.1 -4.1 -2.5 29.3 -9.9 87 112 A H <> + 0 0 47 -3,-1.6 4,-1.9 -4,-0.3 -15,-0.3 -0.132 58.4 120.3-124.2 41.6 -5.2 27.0 -8.6 88 113 A L T 4 S+ 0 0 61 -3,-0.5 -1,-0.1 1,-0.2 -2,-0.1 0.758 85.6 43.4 -72.9 -22.5 -8.3 29.1 -8.0 89 114 A A T 4 S+ 0 0 98 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.840 127.7 23.3 -91.1 -36.2 -10.2 26.9 -10.5 90 115 A D T 4 S- 0 0 72 1,-0.2 -2,-0.2 -4,-0.1 -3,-0.1 0.532 94.6-142.6-110.4 -7.9 -9.1 23.4 -9.4 91 116 A G < - 0 0 1 -4,-1.9 2,-0.3 -19,-0.1 -20,-0.2 -0.079 16.9 -95.1 73.7-178.5 -8.0 23.8 -5.8 92 117 A M E -F 70 0C 1 -22,-2.2 -22,-3.3 -4,-0.1 2,-0.1 -0.989 26.1-115.3-140.2 147.3 -5.1 22.2 -4.0 93 118 A T E > -F 69 0C 32 -2,-0.3 4,-2.4 -24,-0.3 -24,-0.2 -0.409 32.3-112.0 -77.7 159.5 -4.7 19.1 -1.8 94 119 A V H > S+ 0 0 0 -26,-1.8 4,-2.1 -29,-0.4 -28,-0.2 0.919 121.3 50.3 -56.3 -44.8 -3.7 19.4 1.8 95 120 A G H > S+ 0 0 13 -29,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.887 109.4 50.5 -62.1 -39.8 -0.4 17.7 1.0 96 121 A E H > S+ 0 0 87 -30,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.871 107.5 54.8 -64.9 -37.6 0.2 20.1 -2.0 97 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.919 108.0 48.0 -62.9 -42.9 -0.5 23.0 0.3 98 123 A a H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.909 112.4 49.4 -65.1 -38.9 2.2 21.9 2.8 99 124 A A H X>S+ 0 0 28 -4,-2.1 4,-2.8 1,-0.2 5,-0.6 0.927 113.1 46.9 -65.0 -42.8 4.6 21.4 -0.1 100 125 A A H X5S+ 0 0 3 -4,-2.8 6,-2.2 3,-0.2 4,-1.2 0.912 114.4 46.9 -64.8 -42.9 3.8 24.9 -1.4 101 126 A A H X5S+ 0 0 0 -4,-2.7 4,-0.6 4,-0.2 -2,-0.2 0.942 123.4 32.2 -64.6 -48.3 4.1 26.5 2.1 102 127 A I H <5S+ 0 0 0 -4,-2.7 108,-0.2 -5,-0.2 -2,-0.2 0.919 128.4 32.5 -78.9 -45.9 7.4 24.8 2.9 103 128 A T H <5S+ 0 0 16 -4,-2.8 87,-2.3 -5,-0.3 88,-0.6 0.716 132.3 27.6 -87.8 -20.2 9.2 24.5 -0.4 104 129 A M H < - 0 0 0 -6,-2.2 4,-1.4 1,-0.2 -25,-0.2 -0.520 15.2-167.7 -69.4 114.6 3.5 30.2 -0.3 107 132 A N H > S+ 0 0 15 -27,-2.6 4,-2.0 -2,-0.5 34,-0.2 0.833 83.8 50.9 -74.3 -35.4 1.8 32.4 2.3 108 133 A S H > S+ 0 0 2 -28,-0.5 4,-2.4 -30,-0.3 5,-0.2 0.903 107.3 54.7 -70.4 -38.4 -1.8 31.7 1.3 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.925 108.3 51.0 -58.0 -42.6 -1.2 28.0 1.4 110 135 A A H X S+ 0 0 0 -4,-1.4 4,-2.8 1,-0.2 -1,-0.2 0.916 109.1 49.2 -61.2 -44.9 0.1 28.4 4.9 111 136 A N H X S+ 0 0 20 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.897 109.6 52.0 -63.1 -39.7 -3.0 30.4 6.0 112 137 A L H X S+ 0 0 32 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.934 113.6 44.0 -61.9 -44.2 -5.3 27.7 4.5 113 138 A L H X S+ 0 0 0 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.892 109.5 56.6 -66.3 -40.5 -3.4 25.0 6.5 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.8 1,-0.2 3,-0.6 0.885 103.6 54.5 -59.7 -38.3 -3.4 27.2 9.6 115 140 A A H ><5S+ 0 0 57 -4,-2.1 3,-1.5 1,-0.2 -1,-0.2 0.898 103.0 56.8 -63.6 -38.2 -7.2 27.3 9.5 116 141 A T H 3<5S+ 0 0 30 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.748 106.7 49.3 -66.3 -22.9 -7.4 23.5 9.4 117 142 A V T <<5S- 0 0 18 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.263 130.5 -87.2-100.7 12.9 -5.5 23.2 12.6 118 143 A G T <>5 - 0 0 53 -3,-1.5 4,-1.6 4,-0.1 3,-0.3 0.681 67.3 -92.4 93.6 19.2 -7.5 25.7 14.6 119 144 A G H > S+ 0 0 12 0, 0.0 4,-2.1 0, 0.0 17,-0.5 0.886 143.7 50.3 -51.9 -41.6 -2.7 30.4 15.6 121 146 A A H > S+ 0 0 75 -3,-0.3 4,-2.1 1,-0.2 -2,-0.2 0.900 109.6 51.1 -65.3 -40.4 -4.3 29.3 18.8 122 147 A G H X S+ 0 0 19 -4,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.887 110.6 47.2 -64.8 -40.0 -4.8 25.8 17.5 123 148 A L H X S+ 0 0 2 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.890 111.1 52.0 -68.8 -38.8 -1.1 25.5 16.5 124 149 A T H X S+ 0 0 23 -4,-2.1 4,-2.2 -5,-0.3 -2,-0.2 0.887 107.9 51.7 -63.8 -38.6 0.0 26.8 19.8 125 150 A A H X S+ 0 0 38 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.891 108.0 52.9 -64.3 -38.7 -2.1 24.3 21.6 126 151 A F H X S+ 0 0 25 -4,-1.7 4,-1.1 2,-0.2 -2,-0.2 0.902 107.3 51.1 -62.6 -42.1 -0.5 21.6 19.4 127 152 A L H ><>S+ 0 0 1 -4,-2.1 5,-2.6 1,-0.2 3,-0.7 0.923 109.9 49.6 -61.5 -43.0 2.9 22.9 20.5 128 153 A R H ><5S+ 0 0 87 -4,-2.2 3,-1.5 1,-0.2 -1,-0.2 0.888 106.6 57.3 -62.6 -37.8 1.8 22.6 24.1 129 154 A Q H 3<5S+ 0 0 151 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.721 106.6 47.4 -67.2 -22.9 0.6 19.1 23.5 130 155 A I T <<5S- 0 0 13 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.216 127.2 -96.2-101.9 14.0 4.0 17.9 22.3 131 156 A G T < 5S+ 0 0 38 -3,-1.5 2,-0.9 1,-0.2 -3,-0.2 0.521 81.5 132.7 90.7 3.3 5.8 19.5 25.3 132 157 A D < + 0 0 6 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.2 -0.807 23.0 172.0 -90.8 106.8 6.9 22.9 23.8 133 158 A N + 0 0 120 -2,-0.9 -1,-0.1 -3,-0.1 -5,-0.1 0.295 69.9 47.3 -98.9 11.9 5.9 25.4 26.4 134 159 A V S S+ 0 0 45 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.769 82.9 87.3-116.7 -49.0 7.6 28.4 24.9 135 160 A T + 0 0 1 -8,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.273 53.7 177.7 -59.6 140.4 6.9 28.6 21.1 136 161 A R - 0 0 77 19,-2.5 19,-0.5 16,-0.1 2,-0.5 -0.994 23.5-159.0-149.1 137.9 3.7 30.6 20.2 137 162 A L + 0 0 3 -17,-0.5 -13,-0.2 -2,-0.3 3,-0.1 -0.968 19.8 162.9-114.0 135.3 1.9 31.6 17.0 138 163 A D + 0 0 59 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.615 56.6 36.9-123.6 -24.6 -0.5 34.5 17.5 139 164 A R - 0 0 31 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.675 69.5-116.2-127.2 178.6 -1.1 35.9 14.0 140 165 A W > - 0 0 97 -2,-0.2 4,-2.2 1,-0.1 2,-0.3 -0.458 56.1 -37.9-105.6 178.3 -1.6 34.8 10.3 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.2 -62,-0.0 -0.646 119.6 8.4 -77.9 140.0 0.5 35.5 7.2 142 167 A T T >4 S+ 0 0 44 -2,-0.3 3,-1.9 -64,-0.1 -1,-0.3 -0.992 121.2 58.9-104.1 3.4 1.7 38.0 6.6 143 168 A E G >4 S+ 0 0 109 1,-0.3 3,-2.0 2,-0.2 -2,-0.2 0.766 91.5 74.6 -58.1 -26.9 1.4 40.0 9.9 144 169 A L G 3< S+ 0 0 2 -4,-2.2 -100,-0.4 1,-0.3 3,-0.3 0.611 88.7 61.5 -64.0 -9.7 3.2 37.3 11.8 145 170 A N G < + 0 0 22 -3,-1.9 69,-2.1 -5,-0.2 -1,-0.3 0.339 69.9 106.6 -96.2 5.6 6.5 38.6 10.3 146 171 A E < - 0 0 59 -3,-2.0 -1,-0.2 67,-0.2 -2,-0.1 0.812 57.8-166.0 -56.5 -35.4 6.2 42.1 11.8 147 172 A A - 0 0 8 -3,-0.3 93,-0.2 -4,-0.2 70,-0.1 0.889 8.7-170.4 48.6 53.2 9.0 41.4 14.3 148 173 A L > - 0 0 53 1,-0.1 3,-1.9 5,-0.1 -1,-0.1 -0.463 34.8 -93.2 -72.0 144.8 8.3 44.4 16.6 149 174 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.360 108.6 3.5 -59.9 132.3 10.9 45.1 19.2 150 175 A G T 3 S+ 0 0 82 1,-0.2 2,-0.6 -110,-0.1 -2,-0.1 0.579 93.7 139.6 68.8 10.4 10.0 43.4 22.5 151 176 A D < - 0 0 32 -3,-1.9 -1,-0.2 1,-0.1 -4,-0.0 -0.786 38.5-164.0 -91.2 121.3 6.9 41.8 21.0 152 177 A A > + 0 0 35 -2,-0.6 3,-0.8 -3,-0.1 -1,-0.1 0.582 51.9 116.2 -79.8 -11.2 6.4 38.2 22.2 153 178 A R T 3 S+ 0 0 87 1,-0.2 -6,-0.1 -15,-0.1 -16,-0.1 -0.277 81.7 4.2 -61.4 143.2 3.9 37.3 19.5 154 179 A D T 3 S+ 0 0 1 1,-0.2 -111,-2.1 -112,-0.1 -110,-0.5 0.846 100.6 136.1 53.2 43.4 4.8 34.7 16.9 155 180 A T E < +E 42 0B 0 -3,-0.8 -19,-2.5 -19,-0.5 2,-0.2 -0.750 31.4 176.7-120.3 166.6 8.1 33.8 18.6 156 181 A T E -E 41 0B 0 -115,-2.1 -115,-2.4 -2,-0.3 3,-0.1 -0.780 28.0-119.3-145.4-176.6 10.2 30.7 19.6 157 182 A T > - 0 0 5 -2,-0.2 4,-2.7 -117,-0.2 5,-0.3 -0.925 27.9-113.9-127.6 155.6 13.6 30.3 21.1 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.918 118.2 48.0 -55.5 -43.8 16.5 28.5 19.4 159 184 A A H > S+ 0 0 27 -122,-2.6 4,-2.2 2,-0.2 5,-0.2 0.902 113.0 47.1 -63.1 -44.5 16.4 25.7 22.1 160 185 A S H > S+ 0 0 18 -123,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.927 113.4 47.5 -64.5 -46.9 12.6 25.3 21.9 161 186 A M H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.904 112.2 49.0 -63.2 -44.2 12.5 25.2 18.1 162 187 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.938 113.9 46.6 -61.3 -46.8 15.4 22.7 17.8 163 188 A A H X S+ 0 0 34 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.910 114.2 48.0 -61.6 -43.2 13.7 20.4 20.4 164 189 A T H X S+ 0 0 2 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.912 111.0 49.5 -65.4 -43.8 10.3 20.7 18.7 165 190 A L H X S+ 0 0 4 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.917 111.4 50.3 -61.9 -42.2 11.7 19.9 15.2 166 191 A R H X>S+ 0 0 68 -4,-2.3 4,-2.4 -5,-0.2 5,-0.7 0.897 109.5 51.3 -62.6 -40.0 13.6 16.9 16.7 167 192 A K H X5S+ 0 0 42 -4,-2.1 4,-1.2 3,-0.2 6,-0.6 0.920 112.6 45.7 -62.2 -45.3 10.3 15.7 18.3 168 193 A L H <5S+ 0 0 1 -4,-2.4 6,-0.2 1,-0.2 -2,-0.2 0.892 119.4 39.9 -67.2 -39.4 8.4 16.0 15.0 169 194 A L H <5S+ 0 0 14 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.781 135.0 6.8 -82.8 -26.9 11.1 14.3 12.9 170 195 A T H <5S+ 0 0 47 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.1 0.626 97.8 86.5-133.9 -16.1 12.2 11.5 15.2 171 196 A S S < - 0 0 46 -2,-0.3 4,-2.6 -119,-0.2 5,-0.2 -0.134 37.3-104.3 -61.6 164.6 3.9 8.0 12.2 176 201 A A H > S+ 0 0 49 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.938 122.9 48.0 -57.2 -48.2 6.9 6.7 10.3 177 202 A R H > S+ 0 0 196 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.895 111.7 49.9 -61.9 -40.8 5.4 7.8 7.0 178 203 A S H > S+ 0 0 8 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.904 108.8 51.1 -66.0 -41.3 4.6 11.3 8.4 179 204 A Q H X S+ 0 0 33 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.911 111.9 48.9 -61.1 -41.1 8.1 11.8 9.8 180 205 A R H X S+ 0 0 177 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.855 110.4 51.1 -65.9 -35.8 9.5 10.9 6.4 181 206 A Q H X S+ 0 0 56 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.915 108.8 49.3 -67.9 -45.0 7.1 13.3 4.7 182 207 A L H X S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.903 112.8 49.4 -62.4 -40.1 8.0 16.2 6.9 183 208 A L H X S+ 0 0 59 -4,-1.9 4,-2.2 -5,-0.2 3,-0.2 0.933 108.8 51.3 -64.5 -46.4 11.7 15.5 6.2 184 209 A Q H X S+ 0 0 88 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.860 104.8 57.2 -62.4 -34.1 11.2 15.3 2.5 185 210 A W H < S+ 0 0 11 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.912 109.7 45.0 -63.0 -39.8 9.4 18.7 2.4 186 211 A M H >< S+ 0 0 2 -4,-1.5 22,-2.2 -3,-0.2 3,-1.2 0.869 111.6 52.3 -70.2 -35.9 12.5 20.3 4.0 187 212 A V H 3< S+ 0 0 33 -4,-2.2 -2,-0.2 20,-0.3 -1,-0.2 0.873 107.7 54.7 -65.7 -34.6 14.8 18.4 1.6 188 213 A D T 3< S+ 0 0 53 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.335 72.5 143.0 -83.5 7.7 12.7 19.8 -1.2 189 214 A D < - 0 0 1 -3,-1.2 -86,-0.2 19,-0.2 -85,-0.1 -0.248 27.4-174.4 -51.0 129.1 13.0 23.5 -0.3 190 215 A R S S+ 0 0 148 -87,-2.3 -1,-0.2 3,-0.2 -86,-0.1 0.580 72.3 64.7-101.6 -12.9 13.2 25.4 -3.6 191 216 A V S S- 0 0 80 -88,-0.6 4,-0.1 3,-0.1 -87,-0.1 0.945 127.8 -6.9 -76.5 -52.4 13.8 28.8 -2.0 192 217 A A S > S+ 0 0 12 16,-0.1 4,-2.8 2,-0.1 5,-0.2 0.638 114.2 84.4-118.6 -25.2 17.2 28.4 -0.3 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.910 94.4 43.1 -45.2 -61.6 18.0 24.7 -0.7 194 219 A P H > S+ 0 0 65 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.888 114.6 50.9 -54.8 -44.1 19.5 24.8 -4.2 195 220 A L H > S+ 0 0 115 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.932 110.1 49.7 -61.5 -46.6 21.5 28.0 -3.4 196 221 A I H >X S+ 0 0 38 -4,-2.8 3,-0.9 1,-0.2 4,-0.9 0.919 110.0 50.3 -59.4 -45.7 22.9 26.4 -0.2 197 222 A R H >< S+ 0 0 102 -4,-2.4 3,-0.8 1,-0.3 -1,-0.2 0.894 101.9 62.1 -60.3 -39.7 24.0 23.3 -2.0 198 223 A S H 3< S+ 0 0 89 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.785 115.1 33.6 -57.7 -27.5 25.7 25.3 -4.7 199 224 A V H << S+ 0 0 110 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.421 96.4 100.0-108.8 -1.1 28.0 26.7 -2.0 200 225 A L S << S- 0 0 31 -4,-0.9 3,-0.1 -3,-0.8 6,-0.0 -0.644 81.0-109.5 -84.3 143.4 28.3 23.6 0.3 201 226 A P > - 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