==== 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 HYDROLASE/HYDROLASE INHIBITOR 07-MAY-10 3MXR . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR W.KE,F.VAN DEN AKKER . 266 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11300.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 69.2 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 . 92 34.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 72 0, 0.0 254,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 156.6 61.4 58.9 8.9 2 27 A P - 0 0 53 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.148 360.0 -74.9 -65.3 167.8 61.4 59.6 12.7 3 28 A Q > - 0 0 110 1,-0.1 4,-2.5 258,-0.1 3,-0.2 -0.336 55.6-103.5 -56.0 147.9 60.0 57.2 15.3 4 29 A P H > S+ 0 0 6 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.882 120.1 45.9 -46.8 -50.4 56.2 57.1 15.2 5 30 A L H > S+ 0 0 66 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.891 112.4 51.0 -66.0 -36.3 55.6 59.2 18.3 6 31 A E H > S+ 0 0 102 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.891 111.8 47.7 -65.5 -38.5 58.2 61.8 17.2 7 32 A Q H X S+ 0 0 20 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.912 109.8 52.7 -67.3 -43.3 56.5 62.0 13.8 8 33 A I H X S+ 0 0 0 -4,-2.7 4,-1.8 -5,-0.2 -2,-0.2 0.922 110.9 47.3 -56.5 -47.0 53.1 62.4 15.5 9 34 A K H X S+ 0 0 90 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.924 111.6 50.5 -58.1 -48.4 54.5 65.3 17.7 10 35 A L H X S+ 0 0 70 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.882 106.3 55.4 -56.3 -42.8 56.0 66.9 14.6 11 36 A S H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.905 107.2 50.4 -60.2 -40.3 52.7 66.6 12.7 12 37 A E H X>S+ 0 0 31 -4,-1.8 4,-1.5 2,-0.2 5,-1.4 0.921 111.0 48.2 -62.6 -46.5 51.0 68.6 15.6 13 38 A S H <5S+ 0 0 91 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.907 116.3 42.5 -61.6 -42.5 53.5 71.3 15.5 14 39 A Q H <5S+ 0 0 101 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.851 119.9 42.4 -73.7 -36.4 53.4 71.7 11.7 15 40 A L H <5S- 0 0 3 -4,-2.5 228,-0.4 -5,-0.2 -1,-0.2 0.651 93.5-139.6 -77.0 -19.0 49.6 71.4 11.5 16 41 A S T <5S+ 0 0 89 -4,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.978 72.2 112.7 41.9 55.1 49.0 73.7 14.6 17 42 A G S -A 232 0A 26 5,-2.7 4,-2.0 -2,-0.4 207,-0.2 -0.542 24.9-150.3 -62.5 124.5 47.1 44.3 17.3 26 51 A L T 4 S+ 0 0 21 205,-2.4 -1,-0.2 -2,-0.3 206,-0.1 0.907 90.8 47.5 -68.7 -41.7 44.0 43.0 15.5 27 52 A A T 4 S+ 0 0 74 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.939 129.8 16.9 -66.4 -46.1 44.3 39.5 16.9 28 53 A S T 4 S- 0 0 71 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.680 91.7-125.3-104.0 -20.7 44.9 40.2 20.5 29 54 A G < + 0 0 18 -4,-2.0 -3,-0.1 1,-0.3 2,-0.1 0.492 50.4 159.3 85.6 0.9 43.8 43.8 21.0 30 55 A R - 0 0 128 -6,-0.1 -5,-2.7 1,-0.1 2,-0.5 -0.372 40.3-128.9 -60.8 133.9 47.2 44.9 22.5 31 56 A T E +B 24 0A 77 -7,-0.2 -7,-0.2 1,-0.1 3,-0.1 -0.746 33.7 169.9 -83.3 127.2 47.7 48.6 22.3 32 57 A L E + 0 0 32 -9,-3.2 2,-0.4 -2,-0.5 -8,-0.2 0.848 63.0 14.0-107.2 -50.0 51.1 49.4 20.8 33 58 A T E S+B 23 0A 13 -10,-0.9 -10,-2.2 -29,-0.0 -1,-0.4 -0.983 71.5 176.0-123.3 139.2 51.6 53.1 19.9 34 59 A A E +B 22 0A 45 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.992 12.7 173.7-147.4 139.1 49.1 55.6 21.4 35 60 A W E S-B 21 0A 53 -14,-2.6 -14,-2.7 -2,-0.3 4,-0.1 -0.939 81.0 -19.1-147.8 118.5 48.9 59.3 21.4 36 61 A R S > S+ 0 0 76 -2,-0.3 3,-1.7 -16,-0.2 123,-0.1 0.850 84.0 157.9 51.7 36.9 45.9 61.3 22.8 37 62 A A T 3 + 0 0 13 1,-0.3 122,-2.7 -16,-0.2 123,-0.5 0.703 68.0 46.5 -70.8 -16.8 44.1 57.9 22.5 38 63 A D T 3 S+ 0 0 137 120,-0.2 -1,-0.3 119,-0.1 2,-0.2 0.305 92.3 100.3-102.6 6.4 41.6 58.9 25.2 39 64 A E S < S- 0 0 63 -3,-1.7 2,-0.3 -4,-0.1 120,-0.1 -0.629 77.1-107.3 -92.6 154.5 40.8 62.3 23.7 40 65 A R + 0 0 84 -2,-0.2 117,-0.2 117,-0.2 -2,-0.1 -0.575 37.2 172.6 -88.6 140.5 37.7 63.0 21.6 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.5 -2,-0.3 2,-0.1 -0.989 41.5 -97.9-139.5 143.3 37.8 63.6 17.8 42 67 A P E -E 155 0B 4 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.438 27.7-149.9 -57.5 133.8 34.9 64.0 15.3 43 68 A M > + 0 0 4 111,-2.3 3,-1.8 1,-0.1 112,-0.1 0.809 27.0 175.3 -72.8 -32.8 34.4 60.6 13.6 44 69 A M G > S- 0 0 1 110,-0.5 3,-2.0 100,-0.4 4,-0.1 -0.245 70.1 -15.2 48.8-141.2 33.2 62.1 10.3 45 70 A S G > S+ 0 0 0 1,-0.3 3,-1.8 167,-0.2 4,-0.3 0.577 120.4 84.8 -74.9 -5.4 32.7 59.4 7.7 46 71 A T G X> S+ 0 0 0 -3,-1.8 3,-1.3 1,-0.3 4,-0.7 0.783 77.3 71.7 -62.3 -21.9 34.7 56.8 9.7 47 72 A F H <> S+ 0 0 1 -3,-2.0 4,-2.7 1,-0.2 -1,-0.3 0.736 77.5 79.5 -61.5 -21.5 31.4 56.2 11.5 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.798 88.2 54.8 -64.2 -24.8 30.1 54.5 8.3 49 74 A V H <> S+ 0 0 0 -3,-1.3 4,-1.8 -4,-0.3 -1,-0.2 0.935 109.8 45.4 -70.1 -42.3 32.0 51.3 9.3 50 75 A V H X S+ 0 0 2 -4,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.921 110.0 56.4 -66.1 -44.4 30.3 51.2 12.7 51 76 A L H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.927 108.4 45.8 -47.8 -51.8 27.0 51.9 11.0 52 77 A a H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.792 106.0 60.2 -73.4 -24.2 27.3 48.9 8.7 53 78 A G H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.926 107.1 47.1 -59.4 -41.6 28.4 46.8 11.7 54 79 A A H X S+ 0 0 4 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.882 110.4 51.8 -68.1 -39.3 25.0 47.6 13.2 55 80 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.938 109.7 49.8 -59.9 -46.9 23.3 46.8 9.9 56 81 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.862 105.1 57.2 -62.7 -36.3 25.1 43.4 9.8 57 82 A A H X S+ 0 0 28 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.900 107.2 48.6 -60.1 -40.2 24.0 42.7 13.3 58 83 A R H X>S+ 0 0 84 -4,-1.7 5,-2.5 2,-0.2 6,-0.8 0.897 110.6 51.3 -64.3 -38.5 20.4 43.1 12.2 59 84 A V H ><5S+ 0 0 36 -4,-2.2 3,-1.3 4,-0.2 -2,-0.2 0.934 108.0 51.8 -63.2 -45.5 21.0 40.8 9.3 60 85 A D H 3<5S+ 0 0 61 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.857 110.2 49.3 -58.0 -36.0 22.5 38.1 11.6 61 86 A A H 3<5S- 0 0 68 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.527 117.8-112.4 -81.7 -9.9 19.4 38.3 13.8 62 87 A G T <<5S+ 0 0 62 -3,-1.3 -3,-0.2 -4,-0.6 -2,-0.1 0.612 90.1 111.8 85.8 13.9 17.1 38.0 10.8 63 88 A D S - 0 0 117 -2,-0.3 3,-1.1 1,-0.1 29,-0.4 -0.997 16.8-141.6-132.8 137.2 18.6 41.3 4.6 66 91 A L T 3 S+ 0 0 23 -2,-0.4 29,-2.8 1,-0.3 30,-0.4 0.796 105.7 57.2 -65.1 -24.1 21.5 42.6 2.5 67 92 A E T 3 S+ 0 0 139 27,-0.2 -1,-0.3 26,-0.2 2,-0.1 0.661 77.3 117.3 -74.2 -21.9 19.4 41.8 -0.5 68 93 A R < - 0 0 94 -3,-1.1 26,-2.1 25,-0.1 2,-0.5 -0.298 60.9-138.5 -59.5 126.8 16.4 44.0 0.5 69 94 A K E -F 93 0C 91 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.721 11.2-158.0 -93.7 127.4 15.9 46.7 -2.0 70 95 A I E -F 92 0C 27 22,-3.0 22,-1.9 -2,-0.5 2,-1.0 -0.914 3.8-156.4-102.9 123.9 15.1 50.2 -0.8 71 96 A H + 0 0 122 -2,-0.5 17,-0.1 20,-0.2 -2,-0.0 -0.706 27.2 177.7-102.0 84.6 13.4 52.5 -3.3 72 97 A Y - 0 0 9 -2,-1.0 2,-0.3 15,-0.2 19,-0.1 -0.194 18.4-124.3 -87.6 174.5 14.3 56.0 -1.9 73 98 A R > - 0 0 156 1,-0.1 3,-2.0 -2,-0.0 4,-0.2 -0.798 22.3-109.2-122.7 165.5 13.5 59.4 -3.3 74 99 A Q G > S+ 0 0 147 1,-0.3 3,-1.7 -2,-0.3 -1,-0.1 0.822 115.6 63.3 -62.0 -35.3 15.4 62.5 -4.3 75 100 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.675 95.5 63.1 -62.2 -15.3 14.1 64.4 -1.3 76 101 A D G < S+ 0 0 69 -3,-2.0 -1,-0.3 2,-0.0 2,-0.2 0.528 85.5 105.4 -83.8 -8.0 16.1 61.9 0.8 77 102 A L < - 0 0 38 -3,-1.7 2,-0.2 -4,-0.2 3,-0.1 -0.540 44.1-177.7 -88.9 143.3 19.4 63.0 -0.6 78 103 A V - 0 0 47 -2,-0.2 30,-0.3 1,-0.2 29,-0.1 -0.681 45.2 -63.4-118.9 176.4 22.2 65.0 0.9 79 104 A D S S+ 0 0 116 -2,-0.2 28,-0.2 1,-0.2 -1,-0.2 -0.195 109.7 31.0 -68.9 160.3 25.4 66.2 -0.7 80 105 A Y S S+ 0 0 113 1,-0.1 27,-2.5 27,-0.1 -1,-0.2 0.971 70.1 140.3 50.5 69.8 28.2 63.8 -1.9 81 106 A S > + 0 0 1 25,-0.3 4,-2.3 26,-0.2 5,-0.2 -0.516 12.0 159.6-130.5 58.4 26.1 61.0 -2.9 82 107 A P T 4 S+ 0 0 30 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.776 76.9 35.7 -64.8 -28.4 27.7 59.7 -6.1 83 108 A V T >4 S+ 0 0 28 2,-0.1 3,-1.2 -3,-0.1 4,-0.2 0.912 116.4 49.1 -89.5 -46.8 26.2 56.2 -6.0 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 7,-0.1 0.843 103.3 62.7 -67.0 -27.9 22.8 56.9 -4.6 85 110 A E G >< S+ 0 0 105 -4,-2.3 3,-0.6 1,-0.3 -1,-0.3 0.791 97.7 58.5 -63.9 -26.1 22.1 59.7 -7.0 86 111 A K G < S+ 0 0 166 -3,-1.2 -1,-0.3 -4,-0.3 -2,-0.2 0.530 103.2 54.4 -80.0 -3.9 22.4 57.2 -9.8 87 112 A H G <> + 0 0 46 -3,-1.7 4,-2.6 -4,-0.2 -1,-0.2 -0.042 57.8 116.3-129.5 32.2 19.5 55.0 -8.5 88 113 A L T <4 S+ 0 0 61 -3,-0.6 -1,-0.1 2,-0.2 -2,-0.1 0.876 87.7 44.3 -63.2 -37.1 16.4 57.1 -8.0 89 114 A A T 4 S+ 0 0 101 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.924 129.4 22.1 -72.9 -43.6 14.6 55.0 -10.6 90 115 A D T 4 S- 0 0 69 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.570 93.3-143.2-110.7 -12.0 15.8 51.6 -9.5 91 116 A G < - 0 0 1 -4,-2.6 2,-0.3 -7,-0.1 -20,-0.2 -0.091 16.1 -98.4 78.3-178.6 16.8 51.8 -5.8 92 117 A M E -F 70 0C 2 -22,-1.9 -22,-3.0 -4,-0.1 2,-0.1 -0.990 24.4-114.9-142.2 145.8 19.6 50.0 -4.0 93 118 A T E > -F 69 0C 33 -2,-0.3 4,-2.6 -24,-0.3 -24,-0.2 -0.414 33.5-110.9 -73.4 159.3 19.9 47.0 -1.8 94 119 A V H > S+ 0 0 0 -26,-2.1 4,-2.3 -29,-0.4 5,-0.2 0.920 122.2 51.2 -56.6 -40.5 20.9 47.3 1.8 95 120 A G H > S+ 0 0 13 -29,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.911 109.5 49.6 -62.5 -41.2 24.2 45.6 0.9 96 121 A E H > S+ 0 0 87 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.861 108.2 54.5 -64.6 -37.3 24.7 48.1 -1.9 97 122 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.925 109.5 46.2 -64.0 -42.4 24.0 50.9 0.4 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.4 0.916 112.2 51.2 -65.7 -40.6 26.7 49.8 2.8 99 124 A A H X S+ 0 0 27 -4,-2.5 4,-2.8 1,-0.2 5,-0.5 0.932 113.0 45.8 -60.9 -40.7 29.1 49.3 -0.0 100 125 A A H X S+ 0 0 3 -4,-2.6 6,-2.3 1,-0.2 4,-1.6 0.910 113.4 49.2 -68.6 -43.8 28.4 52.8 -1.2 101 126 A A H < S+ 0 0 0 -4,-2.7 4,-0.3 4,-0.3 -1,-0.2 0.901 122.2 32.5 -59.7 -45.0 28.6 54.3 2.2 102 127 A I H < S+ 0 0 0 -4,-2.7 108,-0.3 -5,-0.2 -2,-0.2 0.936 126.4 36.8 -80.9 -48.3 32.0 52.6 3.0 103 128 A T H < S+ 0 0 16 -4,-2.8 87,-2.6 -5,-0.4 88,-0.7 0.734 134.8 20.8 -86.3 -18.9 33.7 52.5 -0.3 104 129 A M S < S- 0 0 64 -4,-1.6 -1,-0.2 -5,-0.5 -3,-0.2 0.309 97.2-122.6-126.8 6.9 32.6 55.8 -1.8 105 130 A S - 0 0 11 -4,-0.3 -4,-0.3 -6,-0.2 2,-0.2 0.777 40.9-173.8 56.7 29.7 31.6 57.6 1.4 106 131 A D > - 0 0 0 -6,-2.3 4,-1.8 1,-0.2 -25,-0.3 -0.344 11.9-161.8 -63.3 118.3 28.1 58.1 -0.0 107 132 A N H > S+ 0 0 0 -27,-2.5 4,-2.3 -28,-0.2 34,-0.3 0.868 85.3 49.2 -75.9 -38.8 26.3 60.3 2.5 108 133 A S H > S+ 0 0 0 -30,-0.3 4,-2.5 2,-0.2 5,-0.2 0.899 109.4 53.6 -67.7 -39.1 22.7 59.6 1.4 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.941 109.7 49.7 -55.2 -46.2 23.4 55.9 1.5 110 135 A A H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.911 110.2 49.1 -60.4 -44.9 24.6 56.3 5.1 111 136 A N H X S+ 0 0 19 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.898 109.8 51.2 -64.8 -37.3 21.6 58.3 6.1 112 137 A L H X S+ 0 0 26 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.930 114.3 44.1 -63.0 -43.4 19.2 55.7 4.7 113 138 A L H X S+ 0 0 0 -4,-2.3 4,-0.9 -5,-0.2 -2,-0.2 0.893 108.2 59.1 -66.8 -40.1 21.1 53.0 6.6 114 139 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 3,-1.0 0.905 102.7 52.3 -58.3 -40.2 21.2 55.2 9.7 115 140 A A H ><5S+ 0 0 60 -4,-2.1 3,-1.7 1,-0.2 -1,-0.2 0.898 102.7 59.9 -63.5 -35.7 17.4 55.3 9.8 116 141 A T H 3<5S+ 0 0 29 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.724 107.0 46.0 -67.1 -19.3 17.2 51.5 9.6 117 142 A V T <<5S- 0 0 19 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.252 132.5 -85.5-106.3 11.6 19.2 51.2 12.9 118 143 A G T <>5 - 0 0 52 -3,-1.7 4,-1.7 -4,-0.2 3,-0.3 0.704 66.8 -90.4 97.5 22.0 17.2 53.8 14.8 119 144 A G H > S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 17,-0.4 0.873 143.7 51.7 -50.7 -41.1 22.0 58.4 15.7 121 146 A A H > S+ 0 0 76 -3,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.893 109.2 50.2 -64.5 -39.2 20.4 57.4 19.0 122 147 A G H X S+ 0 0 18 -4,-1.7 4,-2.0 -3,-0.2 -1,-0.2 0.896 111.4 47.4 -65.1 -42.3 19.9 53.8 17.7 123 148 A L H X S+ 0 0 2 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.902 110.7 52.2 -68.4 -38.4 23.6 53.6 16.5 124 149 A T H X S+ 0 0 24 -4,-2.4 4,-2.3 13,-0.3 -2,-0.2 0.915 108.3 51.7 -61.7 -39.0 24.7 55.0 19.9 125 150 A A H X S+ 0 0 48 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.896 107.5 52.5 -64.6 -39.1 22.7 52.3 21.6 126 151 A F H X S+ 0 0 22 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.914 107.1 52.7 -60.5 -45.0 24.3 49.6 19.4 127 152 A L H ><>S+ 0 0 1 -4,-2.2 5,-2.7 1,-0.2 3,-0.8 0.947 109.4 48.5 -54.5 -46.9 27.7 51.0 20.5 128 153 A R H ><5S+ 0 0 89 -4,-2.3 3,-1.8 1,-0.3 -2,-0.2 0.907 106.8 58.1 -61.9 -38.2 26.7 50.7 24.2 129 154 A Q H 3<5S+ 0 0 154 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.767 107.2 46.1 -61.4 -31.5 25.5 47.1 23.4 130 155 A I T <<5S- 0 0 9 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.321 127.0 -99.3 -95.5 9.5 29.0 46.1 22.3 131 156 A G T < 5S+ 0 0 40 -3,-1.8 2,-0.8 1,-0.3 -3,-0.2 0.655 79.1 134.8 85.8 17.6 30.6 47.8 25.3 132 157 A D < + 0 0 7 -5,-2.7 -1,-0.3 -6,-0.2 -2,-0.2 -0.892 21.0 170.4 -95.3 106.5 31.7 51.1 23.7 133 158 A N S S+ 0 0 120 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.224 70.0 50.1 -99.7 13.4 30.6 53.6 26.4 134 159 A V S S+ 0 0 45 -7,-0.1 21,-0.1 23,-0.1 -1,-0.1 0.769 82.1 85.0-117.0 -52.0 32.5 56.5 24.7 135 160 A T - 0 0 0 22,-0.1 2,-0.4 -8,-0.1 21,-0.2 -0.315 55.9-177.7 -62.5 139.2 31.7 56.8 21.0 136 161 A R - 0 0 79 19,-2.4 2,-0.5 16,-0.1 19,-0.4 -0.994 21.2-161.2-143.6 134.8 28.5 58.8 20.2 137 162 A L + 0 0 4 -17,-0.4 -13,-0.3 -2,-0.4 3,-0.1 -0.977 20.9 159.7-112.9 133.8 26.6 59.7 17.1 138 163 A D + 0 0 59 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.618 56.6 38.8-122.9 -30.5 24.2 62.6 17.5 139 164 A R S S- 0 0 31 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.702 70.2-117.4-126.6 172.5 23.5 64.0 14.0 140 165 A W > - 0 0 99 -2,-0.2 4,-2.1 1,-0.1 2,-0.3 -0.484 57.0 -42.5 -98.6 170.1 23.0 62.8 10.4 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.3 -30,-0.0 -0.642 119.1 12.8 -69.0 140.4 25.1 63.5 7.3 142 167 A T T >4 S+ 0 0 9 -2,-0.3 3,-1.8 -64,-0.1 -1,-0.3 -0.993 120.3 57.3-104.3 3.0 26.3 66.1 6.6 143 168 A E G >4 S+ 0 0 89 1,-0.3 3,-2.1 -3,-0.2 -2,-0.2 0.793 91.6 74.8 -61.2 -27.6 25.9 68.1 9.8 144 169 A L G 3< S+ 0 0 2 -4,-2.1 -100,-0.4 1,-0.3 3,-0.4 0.621 88.4 63.2 -62.4 -10.4 27.8 65.5 11.8 145 170 A N G < + 0 0 0 -3,-1.8 69,-2.5 -5,-0.2 -1,-0.3 0.338 68.0 105.5 -89.4 2.8 31.0 66.9 10.1 146 171 A E < - 0 0 59 -3,-2.1 -1,-0.2 67,-0.2 -2,-0.1 0.818 56.4-168.3 -61.1 -33.7 30.7 70.4 11.6 147 172 A A - 0 0 9 -3,-0.4 93,-0.2 -4,-0.2 70,-0.1 0.869 8.6-169.2 48.3 47.9 33.6 69.7 14.1 148 173 A L > - 0 0 54 1,-0.1 3,-1.9 2,-0.1 -1,-0.1 -0.416 35.8 -92.9 -62.5 141.3 32.9 72.8 16.2 149 174 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.359 109.7 6.4 -58.1 132.1 35.7 73.5 18.6 150 175 A G T 3 S+ 0 0 81 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.455 92.4 138.4 78.5 0.9 34.9 71.8 22.0 151 176 A D < - 0 0 34 -3,-1.9 -1,-0.2 1,-0.1 -4,-0.0 -0.693 38.2-164.7 -86.0 120.8 31.7 70.1 20.7 152 177 A A > + 0 0 37 -2,-0.5 3,-0.9 -3,-0.1 -1,-0.1 0.556 52.5 114.9 -80.4 -9.4 31.4 66.5 22.0 153 178 A R T 3 S+ 0 0 87 1,-0.2 -6,-0.1 -15,-0.1 -16,-0.1 -0.354 81.8 6.8 -61.9 142.9 28.7 65.5 19.4 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.3 -112,-0.1 -110,-0.5 0.829 100.7 136.9 60.8 36.4 29.5 62.9 16.8 155 180 A T E < +E 42 0B 0 -3,-0.9 -19,-2.4 -19,-0.4 2,-0.3 -0.749 31.0 177.0-115.7 160.4 32.9 62.0 18.4 156 181 A T E -E 41 0B 0 -115,-2.5 -115,-2.5 -2,-0.3 3,-0.1 -0.797 27.2-119.7-134.0-175.0 34.9 59.0 19.3 157 182 A T > - 0 0 5 -2,-0.3 4,-2.8 -117,-0.2 5,-0.3 -0.941 26.5-117.1-121.6 153.6 38.4 58.4 20.8 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.911 117.0 49.0 -52.4 -42.5 41.2 56.6 19.0 159 184 A A H > S+ 0 0 23 -122,-2.7 4,-2.2 2,-0.2 5,-0.2 0.890 113.4 45.0 -64.8 -42.3 41.1 53.9 21.7 160 185 A S H > S+ 0 0 18 -123,-0.5 4,-2.8 2,-0.2 -1,-0.2 0.926 113.8 48.6 -68.6 -44.5 37.4 53.4 21.6 161 186 A M H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.916 112.2 49.2 -62.5 -41.8 37.2 53.3 17.8 162 187 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 -5,-0.3 -1,-0.2 0.944 113.4 45.9 -64.3 -47.1 40.0 50.8 17.6 163 188 A A H X S+ 0 0 33 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.914 113.7 50.2 -60.2 -42.5 38.4 48.5 20.2 164 189 A T H X S+ 0 0 1 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.917 109.8 49.6 -64.5 -40.0 35.1 48.9 18.5 165 190 A L H X S+ 0 0 3 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.930 111.1 49.6 -63.9 -43.5 36.5 48.0 15.1 166 191 A R H X>S+ 0 0 68 -4,-2.5 4,-2.3 2,-0.2 5,-0.6 0.906 110.0 51.3 -61.1 -42.8 38.2 45.0 16.6 167 192 A K H X5S+ 0 0 41 -4,-2.4 4,-1.5 1,-0.2 6,-0.6 0.932 113.0 45.7 -60.2 -44.9 35.0 43.9 18.2 168 193 A L H <5S+ 0 0 0 -4,-2.6 6,-0.3 1,-0.2 -2,-0.2 0.901 119.6 38.9 -64.7 -40.0 33.1 44.2 15.0 169 194 A L H <5S+ 0 0 14 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.767 134.4 8.1 -84.5 -26.5 35.7 42.4 12.8 170 195 A T H <5S+ 0 0 52 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.552 97.5 85.7-135.3 -10.8 36.8 39.6 15.1 171 196 A S S < - 0 0 45 -2,-0.3 4,-3.0 -119,-0.2 5,-0.2 -0.203 36.9-104.6 -59.4 162.7 28.5 36.0 12.2 176 201 A A H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.937 123.4 49.0 -54.9 -47.2 31.5 34.8 10.3 177 202 A R H > S+ 0 0 197 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.914 112.0 48.7 -64.5 -39.2 30.0 35.9 7.0 178 203 A S H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.909 109.5 50.8 -67.3 -40.5 29.2 39.3 8.4 179 204 A Q H X S+ 0 0 31 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.919 112.5 48.4 -58.4 -43.1 32.7 39.8 9.8 180 205 A R H X S+ 0 0 177 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.879 110.7 51.1 -68.0 -35.3 34.0 38.9 6.3 181 206 A Q H X S+ 0 0 57 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.916 109.0 49.8 -67.6 -43.1 31.6 41.3 4.6 182 207 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.931 112.6 47.3 -64.3 -44.0 32.6 44.2 6.8 183 208 A L H X S+ 0 0 56 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.918 109.8 53.5 -60.0 -45.4 36.3 43.6 6.2 184 209 A Q H X S+ 0 0 89 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.891 104.2 55.6 -62.2 -36.9 35.7 43.3 2.4 185 210 A W H < S+ 0 0 12 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.928 110.5 45.1 -58.8 -45.6 33.9 46.6 2.3 186 211 A M H >< S+ 0 0 2 -4,-1.7 22,-2.0 1,-0.2 3,-1.4 0.888 109.5 55.0 -64.4 -37.6 37.0 48.3 3.9 187 212 A V H 3< S+ 0 0 35 -4,-2.4 -1,-0.2 20,-0.3 -2,-0.2 0.884 107.6 53.1 -59.9 -34.9 39.3 46.4 1.5 188 213 A D T 3< S+ 0 0 56 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.328 74.6 144.1 -86.8 6.2 37.2 47.8 -1.4 189 214 A D < - 0 0 1 -3,-1.4 -86,-0.2 19,-0.2 -85,-0.1 -0.201 26.0-175.9 -48.7 132.5 37.5 51.5 -0.3 190 215 A R S S+ 0 0 152 -87,-2.6 -1,-0.2 3,-0.2 -86,-0.2 0.561 70.6 69.5-106.4 -12.7 37.7 53.7 -3.5 191 216 A V S S- 0 0 66 -88,-0.7 4,-0.1 1,-0.1 -87,-0.1 0.957 129.0 -11.8 -71.9 -48.1 38.2 57.0 -1.8 192 217 A A S > S+ 0 0 11 16,-0.1 4,-2.9 -89,-0.1 5,-0.2 0.597 112.4 89.5-127.1 -22.2 41.7 56.4 -0.5 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.912 92.8 42.6 -48.2 -58.9 42.5 52.7 -0.8 194 219 A P H > S+ 0 0 65 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.901 115.6 50.1 -59.7 -40.7 44.0 52.8 -4.3 195 220 A L H > S+ 0 0 112 2,-0.2 4,-0.7 1,-0.2 -2,-0.2 0.927 110.6 49.8 -61.1 -45.2 45.9 55.9 -3.6 196 221 A I H >X S+ 0 0 36 -4,-2.9 3,-1.3 1,-0.2 4,-1.0 0.934 109.8 50.9 -61.8 -44.6 47.3 54.4 -0.4 197 222 A R H >< S+ 0 0 107 -4,-2.8 3,-0.9 -5,-0.2 -1,-0.2 0.913 102.2 62.1 -57.8 -37.6 48.3 51.3 -2.2 198 223 A S H 3< S+ 0 0 87 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.697 113.8 34.0 -63.6 -17.0 50.1 53.4 -4.8 199 224 A V H << S+ 0 0 108 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.418 96.4 98.9-117.8 -2.8 52.5 54.7 -2.1 200 225 A L S << S- 0 0 31 -4,-1.0 3,-0.1 -3,-0.9 6,-0.0 -0.673 79.8-108.8 -83.7 143.3 52.8 51.7 0.2 201 226 A P > - 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