==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-MAY-06 2H5S . COMPND 2 MOLECULE: SHV-1 BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR F.VAN DEN AKKER,P.S.PADAYATTI . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11327.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 69.4 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 . 6 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 10.2 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 . 4 1.5 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 2 1 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 67 0, 0.0 254,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 150.9 61.7 58.1 9.9 2 27 A P - 0 0 54 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.145 360.0 -59.7 -81.1-176.4 61.9 58.3 13.7 3 28 A Q > - 0 0 93 1,-0.1 4,-2.5 258,-0.1 3,-0.3 -0.266 56.7-106.5 -62.3 153.1 60.1 56.0 16.2 4 29 A P H > S+ 0 0 3 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.893 118.9 48.3 -48.3 -49.9 56.3 56.1 15.9 5 30 A L H > S+ 0 0 70 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.883 111.6 50.2 -62.2 -38.5 55.8 58.1 19.1 6 31 A E H > S+ 0 0 108 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.904 111.8 48.6 -65.5 -41.5 58.4 60.7 18.1 7 32 A Q H X S+ 0 0 18 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.902 108.8 52.7 -66.2 -40.5 56.8 61.1 14.7 8 33 A I H X S+ 0 0 0 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.934 110.8 47.8 -60.5 -44.5 53.3 61.5 16.2 9 34 A K H X S+ 0 0 88 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.924 109.9 52.6 -62.1 -42.9 54.6 64.3 18.5 10 35 A L H X S+ 0 0 73 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.887 105.4 55.5 -60.7 -38.6 56.3 65.9 15.5 11 36 A S H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 6,-0.3 0.906 107.1 49.0 -63.0 -40.1 53.0 65.8 13.6 12 37 A E H X S+ 0 0 30 -4,-1.8 4,-2.2 2,-0.2 5,-0.5 0.915 111.3 50.6 -63.4 -42.4 51.3 67.8 16.4 13 38 A S H < S+ 0 0 92 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.904 115.8 41.3 -61.2 -42.6 54.1 70.3 16.4 14 39 A Q H < S+ 0 0 108 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.864 122.4 38.5 -76.5 -34.0 53.9 70.8 12.7 15 40 A L H < S- 0 0 6 -4,-2.6 228,-0.4 -5,-0.2 -2,-0.2 0.672 92.6-138.5 -87.7 -19.4 50.0 70.8 12.5 16 41 A S S < S+ 0 0 98 -4,-2.2 2,-0.2 1,-0.3 -3,-0.2 0.702 71.0 105.6 63.8 20.7 49.4 72.8 15.7 17 42 A G S S- 0 0 10 -5,-0.5 2,-0.4 -6,-0.3 -1,-0.3 -0.673 78.5 -92.9-122.7 177.2 46.6 70.3 16.2 18 43 A R E -A 239 0A 116 221,-2.0 221,-2.0 -2,-0.2 2,-0.4 -0.773 32.8-162.4 -93.1 136.8 45.8 67.3 18.4 19 44 A V E -A 238 0A 0 -2,-0.4 2,-0.4 219,-0.2 219,-0.2 -0.935 1.9-166.0-116.3 139.8 46.6 63.8 17.1 20 45 A G E +A 237 0A 0 217,-2.9 217,-2.7 -2,-0.4 2,-0.3 -0.995 17.2 169.7-125.5 134.8 45.1 60.7 18.6 21 46 A M E -AB 236 35A 0 14,-2.7 14,-2.5 -2,-0.4 2,-0.3 -0.997 20.9-179.7-153.4 143.7 46.4 57.2 17.8 22 47 A I E -AB 235 34A 4 213,-2.1 213,-2.6 -2,-0.3 2,-0.4 -0.993 7.2-167.2-138.4 141.0 46.4 53.5 18.6 23 48 A E E +AB 234 33A 0 10,-2.0 9,-3.1 -2,-0.3 10,-1.3 -0.999 24.1 173.3-124.4 121.5 48.3 50.7 17.1 24 49 A M E -AB 233 31A 14 209,-2.8 209,-3.1 -2,-0.4 2,-0.3 -0.990 38.5-111.4-138.3 139.4 46.8 47.3 18.2 25 50 A D E > -A 232 0A 34 5,-2.7 4,-2.2 -2,-0.4 207,-0.3 -0.527 27.4-146.9 -66.9 128.6 47.4 43.6 17.3 26 51 A L T 4 S+ 0 0 23 205,-2.6 -1,-0.2 -2,-0.3 206,-0.1 0.921 92.2 46.1 -66.1 -43.4 44.3 42.5 15.5 27 52 A A T 4 S+ 0 0 81 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.903 129.2 18.8 -68.7 -40.6 44.3 38.9 16.8 28 53 A S T 4 S- 0 0 73 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.701 91.0-122.4-107.2 -21.1 45.0 39.6 20.5 29 54 A G < + 0 0 19 -4,-2.2 -3,-0.1 1,-0.3 2,-0.1 0.456 50.5 161.7 89.7 -0.5 44.1 43.2 21.2 30 55 A R - 0 0 126 -6,-0.1 -5,-2.7 -5,-0.1 2,-0.6 -0.364 35.9-136.3 -55.0 126.2 47.7 44.0 22.5 31 56 A T E +B 24 0A 74 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.780 29.5 171.9 -89.7 121.8 48.1 47.8 22.4 32 57 A L E + 0 0 31 -9,-3.1 2,-0.4 -2,-0.6 -8,-0.2 0.815 67.9 18.5 -96.3 -40.4 51.5 48.7 21.0 33 58 A T E +B 23 0A 16 -10,-1.3 -10,-2.0 -29,-0.0 2,-0.4 -0.999 62.7 176.6-135.3 136.2 51.3 52.5 20.7 34 59 A A E +B 22 0A 58 -2,-0.4 2,-0.4 -12,-0.2 -12,-0.2 -0.963 4.0 168.8-143.5 119.6 48.8 54.8 22.4 35 60 A W E S-B 21 0A 54 -14,-2.5 -14,-2.7 -2,-0.4 4,-0.1 -0.979 80.5 -19.7-135.6 120.2 48.8 58.6 22.1 36 61 A R S > S+ 0 0 72 -2,-0.4 3,-1.7 -16,-0.2 123,-0.1 0.848 87.3 158.5 49.8 36.9 45.9 60.6 23.5 37 62 A A T 3 + 0 0 11 1,-0.3 122,-2.5 -16,-0.1 123,-0.5 0.688 66.7 44.8 -65.8 -20.0 44.1 57.3 23.2 38 63 A D T 3 S+ 0 0 137 120,-0.2 -1,-0.3 119,-0.1 2,-0.3 0.249 92.8 102.2-106.9 9.9 41.4 58.3 25.7 39 64 A E S < S- 0 0 60 -3,-1.7 2,-0.2 -4,-0.1 120,-0.1 -0.675 76.0-107.2 -92.8 151.3 40.8 61.7 24.2 40 65 A R + 0 0 125 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.551 36.9 172.9 -83.1 140.9 37.8 62.5 22.0 41 66 A F E -E 156 0B 0 115,-2.4 115,-2.3 -2,-0.2 2,-0.1 -0.990 41.1 -98.7-141.2 145.1 38.0 63.1 18.3 42 67 A P E -E 155 0B 6 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.448 27.0-149.7 -63.9 136.3 35.2 63.5 15.7 43 68 A M > + 0 0 4 111,-2.3 3,-1.9 101,-0.2 112,-0.1 0.815 27.7 174.9 -74.6 -33.9 34.6 60.1 13.9 44 69 A M G > - 0 0 1 110,-0.5 3,-1.9 100,-0.4 4,-0.2 -0.234 69.6 -14.8 55.0-145.3 33.6 61.8 10.6 45 70 A S G > S+ 0 0 14 167,-0.3 3,-1.8 1,-0.3 -1,-0.3 0.597 120.9 84.3 -65.4 -9.6 33.1 59.1 7.9 46 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.3 1,-0.3 4,-0.7 0.765 75.4 73.8 -64.3 -18.6 34.9 56.5 9.9 47 72 A F H <> S+ 0 0 0 -3,-1.9 4,-2.6 1,-0.2 -1,-0.3 0.757 77.3 78.7 -63.8 -21.2 31.6 55.8 11.7 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.791 87.5 55.2 -61.5 -27.2 30.4 54.1 8.5 49 74 A V H <> S+ 0 0 2 -3,-1.3 4,-1.5 -4,-0.3 -1,-0.2 0.939 110.2 45.0 -70.1 -43.0 32.3 50.9 9.4 50 75 A V H X S+ 0 0 3 -4,-0.7 4,-2.0 1,-0.2 -2,-0.2 0.910 109.6 57.6 -64.8 -41.3 30.5 50.7 12.8 51 76 A L H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.928 108.0 45.2 -53.1 -49.3 27.2 51.5 11.1 52 77 A a H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.769 105.8 60.7 -72.9 -21.8 27.6 48.5 8.8 53 78 A G H X S+ 0 0 0 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.909 106.5 47.7 -65.4 -39.7 28.6 46.3 11.7 54 79 A A H X S+ 0 0 4 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.889 110.7 51.2 -66.3 -38.7 25.2 47.1 13.2 55 80 A V H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.942 109.8 49.6 -63.3 -45.6 23.5 46.3 9.9 56 81 A L H X S+ 0 0 1 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.860 105.7 56.8 -63.0 -35.3 25.3 43.0 9.8 57 82 A A H X S+ 0 0 29 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.905 107.4 49.1 -62.3 -39.9 24.2 42.2 13.3 58 83 A R H X>S+ 0 0 68 -4,-1.7 5,-2.5 2,-0.2 6,-0.8 0.906 110.0 51.1 -65.9 -39.1 20.6 42.7 12.2 59 84 A V H ><5S+ 0 0 38 -4,-2.2 3,-1.5 4,-0.2 -2,-0.2 0.943 108.4 51.6 -61.7 -45.8 21.3 40.3 9.2 60 85 A D H 3<5S+ 0 0 60 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.862 109.5 50.6 -58.5 -36.7 22.7 37.7 11.6 61 86 A A H 3<5S- 0 0 69 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.515 117.7-111.7 -79.7 -6.7 19.6 37.9 13.8 62 87 A G T <<5S+ 0 0 63 -3,-1.5 -3,-0.2 -4,-0.5 -2,-0.1 0.606 91.0 111.2 85.9 11.5 17.3 37.5 10.8 63 88 A D S - 0 0 116 -2,-0.3 3,-1.0 1,-0.1 29,-0.4 -0.999 16.7-142.4-135.3 135.4 18.9 40.9 4.5 66 91 A L T 3 S+ 0 0 25 -2,-0.4 29,-2.8 1,-0.2 30,-0.4 0.771 105.9 58.2 -66.5 -22.3 21.8 42.3 2.5 67 92 A E T 3 S+ 0 0 138 27,-0.2 -1,-0.2 26,-0.2 2,-0.1 0.695 77.0 117.5 -75.7 -22.0 19.7 41.4 -0.5 68 93 A R < - 0 0 94 -3,-1.0 26,-1.8 25,-0.1 2,-0.5 -0.264 62.3-135.8 -57.5 124.0 16.7 43.6 0.5 69 94 A K E -F 93 0C 92 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.683 15.1-160.0 -85.2 126.4 16.1 46.4 -2.0 70 95 A I E -F 92 0C 27 22,-3.2 22,-2.1 -2,-0.5 2,-0.4 -0.908 2.9-157.7-106.7 126.8 15.5 49.9 -0.6 71 96 A H + 0 0 118 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.848 19.8 172.3-102.8 138.8 13.8 52.4 -2.8 72 97 A Y - 0 0 10 -2,-0.4 2,-0.3 15,-0.3 19,-0.1 -0.859 24.0-113.6-140.2 176.1 14.3 56.1 -2.0 73 98 A R >> - 0 0 166 -2,-0.3 3,-1.9 1,-0.1 4,-0.5 -0.776 24.9-115.1-117.1 159.9 13.6 59.5 -3.4 74 99 A Q G >4 S+ 0 0 142 1,-0.3 3,-1.4 -2,-0.3 -1,-0.1 0.851 115.4 62.1 -59.4 -34.4 15.6 62.4 -4.7 75 100 A Q G 34 S+ 0 0 167 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.672 96.5 61.8 -65.3 -16.5 14.5 64.5 -1.8 76 101 A D G <4 S+ 0 0 71 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.677 82.6 104.1 -82.3 -19.5 16.2 62.0 0.5 77 102 A L << - 0 0 42 -3,-1.4 2,-0.2 -4,-0.5 4,-0.1 -0.372 50.2-169.0 -70.6 140.3 19.6 62.7 -0.9 78 103 A V - 0 0 48 1,-0.1 30,-0.3 2,-0.1 29,-0.1 -0.666 45.2 -50.8-115.9 176.8 22.2 64.7 1.0 79 104 A D S S+ 0 0 125 -2,-0.2 28,-0.2 1,-0.1 -1,-0.1 -0.246 116.6 20.1 -54.4 130.0 25.5 66.2 -0.1 80 105 A Y + 0 0 99 27,-0.1 27,-2.6 1,-0.1 28,-0.5 0.979 62.7 154.3 70.8 88.7 27.9 63.7 -1.8 81 106 A S > + 0 0 6 25,-0.2 4,-2.3 26,-0.2 5,-0.2 -0.472 4.1 161.5-137.5 58.1 25.9 60.7 -3.1 82 107 A P T 4 S+ 0 0 30 0, 0.0 -1,-0.1 0, 0.0 4,-0.0 0.770 81.7 24.8 -54.8 -33.2 28.1 59.3 -5.9 83 108 A V T >4 S+ 0 0 34 2,-0.1 3,-1.6 -3,-0.1 4,-0.2 0.850 121.2 51.7 -97.9 -49.9 26.5 55.9 -6.0 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 7,-0.1 0.800 100.0 63.1 -62.4 -29.8 23.1 56.5 -4.5 85 110 A E G >< S+ 0 0 112 -4,-2.3 3,-0.5 1,-0.3 -1,-0.3 0.737 98.4 59.4 -67.9 -17.1 22.2 59.4 -6.9 86 111 A K G < S+ 0 0 156 -3,-1.6 -1,-0.3 -5,-0.2 3,-0.2 0.517 101.2 55.0 -87.1 -3.3 22.4 56.9 -9.8 87 112 A H G <> + 0 0 45 -3,-1.5 4,-2.2 -4,-0.2 -15,-0.3 -0.063 59.0 120.4-124.4 36.9 19.7 54.6 -8.4 88 113 A L T <4 S+ 0 0 57 -3,-0.5 -16,-0.2 1,-0.2 -1,-0.1 0.850 84.6 43.1 -67.0 -31.5 16.7 56.7 -7.9 89 114 A A T 4 S+ 0 0 99 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.891 127.6 24.3 -82.1 -39.8 14.7 54.5 -10.3 90 115 A D T 4 S- 0 0 79 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.565 94.5-141.4-106.1 -9.3 15.8 51.0 -9.3 91 116 A G < - 0 0 1 -4,-2.2 2,-0.3 -7,-0.1 -20,-0.2 -0.138 17.3 -96.6 75.7-178.9 16.9 51.4 -5.6 92 117 A M E -F 70 0C 1 -22,-2.1 -22,-3.2 -4,-0.1 2,-0.1 -0.987 27.2-114.4-139.8 146.5 19.9 49.7 -3.9 93 118 A T E > -F 69 0C 28 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.393 32.8-110.7 -75.4 160.9 20.2 46.6 -1.8 94 119 A V H > S+ 0 0 0 -26,-1.8 4,-2.2 -29,-0.4 -28,-0.2 0.915 122.0 51.0 -58.1 -40.9 21.2 47.0 1.8 95 120 A G H > S+ 0 0 12 -29,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.897 109.3 49.7 -63.3 -41.1 24.5 45.3 1.0 96 121 A E H > S+ 0 0 87 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.862 108.3 54.4 -64.4 -37.0 25.0 47.7 -1.9 97 122 A L H X S+ 0 0 1 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.921 109.1 47.1 -64.2 -42.9 24.3 50.6 0.5 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.4 0.920 111.6 51.0 -65.1 -41.4 26.9 49.4 2.9 99 124 A A H X S+ 0 0 27 -4,-2.4 4,-2.7 1,-0.2 5,-0.5 0.926 113.0 46.0 -60.5 -42.2 29.4 49.0 0.0 100 125 A A H X S+ 0 0 2 -4,-2.6 6,-2.3 3,-0.2 4,-1.4 0.910 113.7 48.8 -67.7 -41.3 28.7 52.5 -1.1 101 126 A A H < S+ 0 0 0 -4,-2.7 4,-0.5 4,-0.3 -2,-0.2 0.937 122.7 31.5 -64.0 -45.2 28.9 53.9 2.4 102 127 A I H < S+ 0 0 0 -4,-2.8 108,-0.2 -5,-0.2 -2,-0.2 0.928 127.0 36.5 -81.7 -45.2 32.2 52.3 3.2 103 128 A T H < S+ 0 0 19 -4,-2.7 87,-2.4 -5,-0.4 88,-0.8 0.728 135.5 20.1 -85.1 -20.1 34.0 52.1 -0.2 104 129 A M S < S- 0 0 56 -4,-1.4 -3,-0.2 -5,-0.5 -1,-0.2 0.418 95.7-125.1-122.7 -5.1 32.8 55.4 -1.6 105 130 A S - 0 0 13 -4,-0.5 2,-0.3 -5,-0.4 -4,-0.3 0.779 39.6-175.2 60.7 31.4 31.8 57.3 1.6 106 131 A D > - 0 0 0 -6,-2.3 4,-1.8 1,-0.2 -1,-0.2 -0.389 13.5-159.0 -60.7 118.4 28.3 57.8 0.0 107 132 A N H > S+ 0 0 15 -27,-2.6 4,-2.2 -2,-0.3 34,-0.3 0.850 86.9 49.3 -73.8 -36.9 26.4 60.0 2.5 108 133 A S H > S+ 0 0 2 -28,-0.5 4,-2.7 -30,-0.3 5,-0.2 0.899 109.8 53.2 -69.8 -38.0 22.9 59.3 1.4 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.942 109.8 49.5 -59.0 -45.3 23.6 55.5 1.5 110 135 A A H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 -2,-0.2 0.912 111.0 48.6 -60.2 -43.6 24.9 56.0 5.1 111 136 A N H X S+ 0 0 20 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.904 109.9 51.3 -65.8 -38.8 21.7 58.0 6.1 112 137 A L H X S+ 0 0 34 -4,-2.7 4,-1.3 1,-0.2 -1,-0.2 0.939 114.3 44.0 -62.6 -44.1 19.5 55.3 4.6 113 138 A L H X S+ 0 0 0 -4,-2.4 4,-0.9 -5,-0.2 -2,-0.2 0.897 108.4 58.3 -65.9 -40.5 21.3 52.6 6.6 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.8 1,-0.2 3,-0.8 0.888 102.6 54.3 -57.3 -39.1 21.4 54.8 9.7 115 140 A A H ><5S+ 0 0 59 -4,-2.0 3,-1.8 1,-0.2 -1,-0.2 0.920 102.5 57.8 -63.0 -40.3 17.6 54.9 9.7 116 141 A T H 3<5S+ 0 0 32 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.704 107.4 47.0 -64.8 -20.1 17.4 51.1 9.5 117 142 A V T <<5S- 0 0 18 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.260 131.3 -86.9-104.6 12.7 19.3 50.7 12.8 118 143 A G T <>5 - 0 0 52 -3,-1.8 4,-1.6 -4,-0.2 3,-0.3 0.701 65.9 -90.9 94.4 21.6 17.3 53.3 14.7 119 144 A G H > S+ 0 0 11 0, 0.0 4,-2.3 0, 0.0 17,-0.4 0.880 143.1 51.4 -52.6 -41.1 22.1 58.0 15.7 121 146 A A H > S+ 0 0 77 -3,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.898 109.8 49.8 -64.7 -41.1 20.5 56.9 19.0 122 147 A G H X S+ 0 0 19 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.889 111.5 47.6 -65.4 -40.6 20.1 53.3 17.7 123 148 A L H X S+ 0 0 2 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.899 111.5 51.0 -68.6 -38.4 23.7 53.1 16.5 124 149 A T H X S+ 0 0 24 -4,-2.3 4,-2.2 13,-0.3 -2,-0.2 0.905 108.8 51.4 -64.7 -38.0 24.9 54.5 19.9 125 150 A A H X S+ 0 0 43 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.896 107.4 53.6 -64.9 -38.3 22.7 51.8 21.7 126 151 A F H X S+ 0 0 28 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.929 107.1 51.9 -60.1 -44.7 24.4 49.2 19.5 127 152 A L H ><>S+ 0 0 2 -4,-2.2 5,-2.9 1,-0.2 3,-0.7 0.926 109.1 49.1 -58.0 -44.8 27.8 50.4 20.6 128 153 A R H ><5S+ 0 0 86 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.898 106.8 57.7 -62.4 -37.9 26.8 50.2 24.2 129 154 A Q H 3<5S+ 0 0 155 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.743 107.4 46.3 -64.3 -26.1 25.5 46.6 23.5 130 155 A I T <<5S- 0 0 12 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.261 127.7 -97.7-100.4 12.5 29.0 45.5 22.3 131 156 A G T < 5S+ 0 0 37 -3,-1.6 2,-0.8 1,-0.2 -3,-0.2 0.623 81.1 132.2 88.6 11.4 30.6 47.2 25.3 132 157 A D < + 0 0 6 -5,-2.9 -1,-0.2 -6,-0.2 -2,-0.2 -0.884 22.7 171.5 -96.9 108.4 31.8 50.5 23.8 133 158 A N S S+ 0 0 117 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.231 70.5 48.5-101.2 15.8 30.6 53.0 26.4 134 159 A V S S+ 0 0 56 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.752 81.9 86.8-119.6 -50.2 32.4 56.0 24.9 135 160 A T - 0 0 0 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.293 55.8-179.4 -60.0 138.6 31.7 56.3 21.1 136 161 A R - 0 0 75 19,-2.5 2,-0.5 16,-0.1 19,-0.4 -0.996 23.4-159.8-146.8 137.1 28.6 58.2 20.3 137 162 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.974 20.5 161.2-113.4 131.5 26.7 59.2 17.2 138 163 A D + 0 0 57 -2,-0.5 2,-0.2 1,-0.1 -17,-0.1 0.629 56.9 37.0-120.5 -26.9 24.4 62.2 17.6 139 164 A R S S- 0 0 32 -19,-0.1 2,-0.2 5,-0.1 -1,-0.1 -0.717 70.6-116.0-127.1 175.1 23.7 63.5 14.1 140 165 A W > - 0 0 100 -2,-0.2 4,-1.9 1,-0.1 3,-0.3 -0.448 56.5 -41.3-101.6 174.4 23.2 62.4 10.5 141 166 A E T 4 S+ 0 0 4 1,-0.3 -1,-0.1 -34,-0.3 -62,-0.0 -0.637 119.1 12.9 -74.4 141.7 25.3 63.1 7.4 142 167 A T T >4 S+ 0 0 40 -2,-0.3 3,-1.3 -64,-0.1 -1,-0.3 -0.988 120.3 56.8-104.8 5.7 26.5 65.6 6.7 143 168 A E G >4 S+ 0 0 114 -3,-0.3 3,-1.8 1,-0.2 -2,-0.2 0.766 89.3 80.9 -63.3 -23.7 26.2 67.6 10.0 144 169 A L G 3< S+ 0 0 2 -4,-1.9 -100,-0.4 1,-0.3 3,-0.3 0.605 86.8 54.3 -63.5 -11.9 28.1 65.0 11.9 145 170 A N G < + 0 0 37 -3,-1.3 69,-2.2 1,-0.2 -1,-0.3 0.208 68.0 114.6-108.3 21.8 31.5 66.1 10.8 146 171 A E < - 0 0 61 -3,-1.8 -1,-0.2 67,-0.2 -2,-0.1 0.805 57.1-162.1 -54.6 -32.7 31.1 69.8 11.9 147 172 A A - 0 0 9 -3,-0.3 93,-0.2 1,-0.1 70,-0.1 0.876 8.6-170.6 49.8 51.2 33.9 69.2 14.5 148 173 A L > - 0 0 52 1,-0.1 3,-1.9 5,-0.1 -1,-0.1 -0.457 36.5 -93.3 -69.0 142.3 33.1 72.2 16.7 149 174 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.330 108.0 3.8 -58.4 134.4 35.8 72.7 19.3 150 175 A G T 3 S+ 0 0 82 1,-0.2 2,-0.6 -110,-0.1 -2,-0.1 0.544 92.5 138.4 68.7 8.2 34.9 70.9 22.6 151 176 A D < - 0 0 33 -3,-1.9 -1,-0.2 1,-0.1 -4,-0.0 -0.768 39.2-162.9 -88.7 121.7 31.7 69.4 21.2 152 177 A A > + 0 0 21 -2,-0.6 3,-0.9 -3,-0.1 -1,-0.1 0.569 52.5 115.7 -80.3 -10.6 31.3 65.8 22.3 153 178 A R T 3 S+ 0 0 89 1,-0.2 -6,-0.1 -15,-0.1 -16,-0.1 -0.314 81.3 5.4 -62.3 143.3 28.8 64.9 19.7 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.3 -112,-0.1 -110,-0.5 0.838 100.6 135.3 55.7 42.0 29.7 62.3 17.0 155 180 A T E < +E 42 0B 1 -3,-0.9 -19,-2.5 -19,-0.4 2,-0.2 -0.743 32.1 178.3-120.1 164.1 33.0 61.4 18.7 156 181 A T E -E 41 0B 0 -115,-2.3 -115,-2.4 -2,-0.3 3,-0.1 -0.779 26.9-120.4-141.3-177.2 35.0 58.4 19.6 157 182 A T > - 0 0 5 -2,-0.2 4,-2.8 -117,-0.2 5,-0.3 -0.942 27.7-114.4-125.3 154.9 38.4 57.9 21.2 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.925 117.6 48.2 -55.1 -41.9 41.3 56.0 19.5 159 184 A A H > S+ 0 0 27 -122,-2.5 4,-2.2 1,-0.2 5,-0.2 0.902 113.1 46.4 -65.3 -42.1 41.2 53.3 22.1 160 185 A S H > S+ 0 0 18 -123,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.923 113.7 47.6 -67.0 -46.2 37.4 52.8 21.9 161 186 A M H X S+ 0 0 4 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.908 112.5 49.0 -63.8 -42.5 37.3 52.8 18.1 162 187 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 -5,-0.3 -1,-0.2 0.942 113.9 46.1 -61.9 -46.5 40.2 50.3 17.9 163 188 A A H X S+ 0 0 35 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.910 113.7 49.5 -62.6 -41.0 38.5 48.0 20.4 164 189 A T H X S+ 0 0 1 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.920 110.2 49.3 -65.5 -44.0 35.2 48.3 18.7 165 190 A L H X S+ 0 0 4 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.924 111.1 50.4 -61.9 -43.0 36.6 47.5 15.3 166 191 A R H X>S+ 0 0 69 -4,-2.4 4,-2.5 -5,-0.2 5,-0.6 0.908 109.5 51.6 -61.5 -40.4 38.4 44.5 16.7 167 192 A K H X5S+ 0 0 42 -4,-2.3 4,-1.4 3,-0.2 6,-0.6 0.930 112.7 45.2 -61.4 -43.8 35.1 43.3 18.3 168 193 A L H <5S+ 0 0 1 -4,-2.5 6,-0.2 1,-0.2 -2,-0.2 0.893 119.6 39.8 -68.6 -37.4 33.3 43.6 15.0 169 194 A L H <5S+ 0 0 14 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.791 134.5 7.3 -84.4 -26.1 36.0 41.9 12.9 170 195 A T H <5S+ 0 0 49 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.585 97.5 86.3-136.1 -10.9 37.1 39.1 15.2 171 196 A S S < - 0 0 46 -2,-0.3 4,-2.8 -119,-0.2 5,-0.2 -0.147 35.9-103.9 -65.1 165.9 28.8 35.6 12.2 176 201 A A H > S+ 0 0 49 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.932 123.1 48.1 -58.4 -47.0 31.7 34.3 10.3 177 202 A R H > S+ 0 0 195 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.895 112.1 49.5 -63.0 -39.9 30.2 35.4 7.0 178 203 A S H > S+ 0 0 7 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.907 109.0 51.3 -66.8 -40.8 29.4 38.9 8.4 179 204 A Q H X S+ 0 0 33 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.915 111.9 48.6 -60.3 -42.0 33.0 39.3 9.8 180 205 A R H X S+ 0 0 176 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.859 110.8 50.7 -66.4 -37.4 34.3 38.4 6.3 181 206 A Q H X S+ 0 0 56 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.914 109.0 49.7 -66.4 -44.5 31.9 40.9 4.6 182 207 A L H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.926 112.8 48.3 -61.9 -43.5 32.9 43.8 6.9 183 208 A L H X S+ 0 0 60 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.934 110.1 51.5 -60.6 -46.9 36.6 43.1 6.3 184 209 A Q H X S+ 0 0 88 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.891 105.0 55.8 -62.3 -38.5 36.1 42.9 2.5 185 210 A W H < S+ 0 0 12 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.917 110.4 46.1 -59.1 -41.0 34.2 46.3 2.4 186 211 A M H >< S+ 0 0 0 -4,-1.7 22,-1.9 1,-0.2 3,-1.4 0.890 109.9 53.1 -67.7 -39.0 37.3 47.9 4.1 187 212 A V H 3< S+ 0 0 32 -4,-2.5 -1,-0.2 20,-0.3 -2,-0.2 0.881 107.5 55.0 -61.1 -33.5 39.6 46.1 1.7 188 213 A D T 3< S+ 0 0 69 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.339 73.0 143.8 -84.6 6.6 37.6 47.5 -1.2 189 214 A D < - 0 0 0 -3,-1.4 -86,-0.2 19,-0.2 -85,-0.1 -0.231 27.3-174.1 -51.1 126.9 37.8 51.2 -0.1 190 215 A R S S+ 0 0 133 -87,-2.4 -1,-0.2 3,-0.2 -86,-0.2 0.654 72.7 66.8 -96.2 -19.8 38.0 53.3 -3.3 191 216 A V S S- 0 0 68 -88,-0.8 -1,-0.1 1,-0.1 4,-0.1 0.950 128.3 -9.1 -69.5 -49.1 38.6 56.7 -1.6 192 217 A A S > S+ 0 0 11 16,-0.1 4,-3.0 -89,-0.1 5,-0.3 0.620 111.0 88.0-124.7 -20.5 42.1 56.0 -0.2 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.922 94.5 42.2 -49.2 -58.6 42.9 52.3 -0.6 194 219 A P H > S+ 0 0 57 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.895 115.7 50.9 -58.3 -41.4 44.4 52.5 -4.1 195 220 A L H > S+ 0 0 109 2,-0.2 4,-0.7 1,-0.2 -2,-0.2 0.929 110.5 48.7 -62.0 -45.6 46.3 55.7 -3.2 196 221 A I H >X S+ 0 0 34 -4,-3.0 3,-1.4 1,-0.2 4,-0.7 0.940 109.7 52.2 -61.8 -44.2 47.7 54.1 -0.0 197 222 A R H >< S+ 0 0 94 -4,-2.7 3,-0.9 1,-0.3 -1,-0.2 0.878 101.4 61.9 -60.2 -34.6 48.8 51.0 -1.9 198 223 A S H 3< S+ 0 0 90 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.718 112.9 35.5 -65.3 -19.7 50.6 53.2 -4.4 199 224 A V H << S+ 0 0 111 -3,-1.4 -1,-0.2 -4,-0.7 -2,-0.2 0.361 97.3 97.8-113.9 3.8 52.9 54.5 -1.7 200 225 A L S << S- 0 0 32 -3,-0.9 3,-0.1 -4,-0.7 6,-0.0 -0.711 79.4-111.4 -92.3 143.1 53.3 51.3 0.4 201 226 A P > - 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