==== 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 14-APR-10 3MKF . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR F.VAN DEN AKKER,W.KE . 266 2 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 69.2 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 . 7 2.6 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 . 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 68 0, 0.0 254,-0.0 0, 0.0 253,-0.0 0.000 360.0 360.0 360.0 150.1 61.0 59.0 8.7 2 27 A P - 0 0 55 0, 0.0 260,-0.1 0, 0.0 259,-0.1 -0.220 360.0 -75.8 -66.2 169.7 61.1 60.2 12.4 3 28 A Q > - 0 0 97 1,-0.1 4,-2.6 258,-0.1 3,-0.3 -0.366 54.4-104.1 -60.3 149.1 59.9 57.8 15.1 4 29 A P H > S+ 0 0 17 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.874 119.3 44.8 -49.1 -48.1 56.0 57.8 15.1 5 30 A L H > S+ 0 0 56 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.864 113.0 51.9 -68.4 -34.4 55.6 60.0 18.2 6 31 A E H > S+ 0 0 94 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.903 110.4 48.4 -65.3 -42.2 58.2 62.5 17.0 7 32 A Q H X S+ 0 0 21 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.923 110.5 51.9 -62.3 -44.0 56.4 62.7 13.6 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.925 109.1 49.6 -58.8 -43.8 53.1 63.3 15.4 9 34 A K H X S+ 0 0 101 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.926 110.7 50.1 -61.2 -44.2 54.6 66.1 17.5 10 35 A L H X S+ 0 0 75 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.920 109.4 51.8 -58.5 -44.8 56.0 67.7 14.4 11 36 A S H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 6,-0.3 0.923 110.1 48.0 -59.8 -45.3 52.6 67.4 12.7 12 37 A E H X>S+ 0 0 30 -4,-2.6 4,-1.9 2,-0.2 5,-0.8 0.913 113.0 48.9 -61.1 -44.2 50.8 69.1 15.7 13 38 A S H <5S+ 0 0 91 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.917 116.4 42.1 -59.8 -45.8 53.5 71.9 15.7 14 39 A Q H <5S+ 0 0 100 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.854 121.8 39.7 -72.8 -35.1 53.1 72.5 11.9 15 40 A L H <5S- 0 0 3 -4,-2.7 228,-0.4 -5,-0.2 -1,-0.2 0.689 92.1-139.0 -82.9 -22.4 49.3 72.2 11.9 16 41 A S T <5S+ 0 0 96 -4,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.852 73.3 100.7 52.6 38.3 48.6 74.1 15.1 17 42 A G S -A 232 0A 19 5,-2.8 4,-1.8 -2,-0.4 207,-0.3 -0.456 24.2-146.3 -59.2 130.8 46.6 44.5 17.0 26 51 A L T 4 S+ 0 0 17 205,-2.6 -1,-0.1 -2,-0.2 206,-0.1 0.918 93.0 49.3 -65.3 -43.6 43.3 43.3 15.4 27 52 A A T 4 S+ 0 0 76 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.939 130.8 11.0 -67.5 -45.7 43.4 39.8 16.8 28 53 A S T 4 S- 0 0 72 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.677 91.0-119.1-107.4 -22.3 44.1 40.7 20.5 29 54 A G < + 0 0 21 -4,-1.8 2,-0.2 1,-0.3 -3,-0.1 0.514 51.6 163.6 86.6 5.3 43.6 44.4 21.0 30 55 A R - 0 0 100 -6,-0.1 -5,-2.8 1,-0.1 2,-0.6 -0.402 36.5-132.1 -55.1 125.2 47.2 44.8 22.1 31 56 A T E -B 24 0A 76 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.748 26.0-179.7 -86.4 121.4 48.0 48.6 21.9 32 57 A L E - 0 0 40 -9,-2.8 2,-0.3 -2,-0.6 -1,-0.2 0.885 67.0 -16.3 -84.1 -46.2 51.4 49.1 20.1 33 58 A T E -B 23 0A 36 -10,-1.2 -10,-2.3 2,-0.0 -1,-0.4 -0.976 64.0-179.2-161.1 156.2 51.5 52.9 20.3 34 59 A A E -B 22 0A 38 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.989 12.8-166.5-161.5 153.5 49.1 55.8 21.0 35 60 A W E S-B 21 0A 54 -14,-2.7 -14,-2.7 -2,-0.3 4,-0.1 -0.928 82.9 -15.6-152.4 123.3 48.8 59.6 21.2 36 61 A R S > S+ 0 0 77 -2,-0.3 3,-1.8 -16,-0.2 123,-0.1 0.833 83.3 156.6 50.2 35.9 45.9 61.5 22.7 37 62 A A T 3 + 0 0 13 1,-0.3 122,-2.6 -16,-0.1 123,-0.4 0.673 67.3 47.8 -71.5 -15.0 44.1 58.2 22.4 38 63 A D T 3 S+ 0 0 137 120,-0.2 2,-0.3 119,-0.1 -1,-0.3 0.273 92.1 100.1-105.4 9.4 41.5 59.1 25.1 39 64 A E S < S- 0 0 62 -3,-1.8 2,-0.2 -4,-0.1 120,-0.1 -0.698 77.7-107.4 -96.4 149.4 40.8 62.5 23.7 40 65 A R + 0 0 81 -2,-0.3 117,-0.2 117,-0.2 -2,-0.1 -0.540 37.6 173.7 -82.5 138.0 37.6 63.3 21.7 41 66 A F E -E 156 0B 0 115,-2.6 115,-2.4 -2,-0.2 2,-0.1 -0.991 40.4 -98.2-136.2 143.8 37.7 63.9 17.9 42 67 A P E -E 155 0B 4 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.397 27.6-150.1 -57.4 133.0 34.9 64.3 15.4 43 68 A M > + 0 0 4 111,-2.4 3,-1.8 101,-0.1 112,-0.1 0.817 25.9 175.5 -71.9 -35.3 34.3 61.0 13.6 44 69 A M G > S- 0 0 1 110,-0.5 3,-1.9 100,-0.4 4,-0.1 -0.263 70.9 -16.6 50.8-143.0 33.2 62.5 10.3 45 70 A S G > S+ 0 0 0 1,-0.3 3,-1.8 167,-0.2 4,-0.3 0.564 120.6 85.3 -72.4 -6.5 32.6 59.8 7.7 46 71 A T G X> S+ 0 0 0 -3,-1.8 3,-1.2 1,-0.3 4,-0.7 0.786 77.3 71.8 -61.7 -21.4 34.6 57.2 9.7 47 72 A F H <> S+ 0 0 1 -3,-1.9 4,-2.6 1,-0.2 -1,-0.3 0.753 77.9 78.9 -62.0 -22.7 31.3 56.7 11.5 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.780 88.5 54.2 -62.3 -26.4 30.0 55.0 8.3 49 74 A V H <> S+ 0 0 0 -3,-1.2 4,-1.7 -4,-0.3 -1,-0.2 0.929 110.4 45.2 -70.5 -43.5 31.8 51.7 9.2 50 75 A V H X S+ 0 0 2 -4,-0.7 4,-2.1 -3,-0.2 -2,-0.2 0.907 110.3 56.4 -65.6 -42.1 30.2 51.6 12.7 51 76 A L H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.928 108.6 45.3 -51.1 -50.6 26.9 52.4 11.1 52 77 A a H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.786 106.1 60.4 -73.1 -23.7 27.2 49.4 8.7 53 78 A G H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.921 107.1 46.8 -59.9 -44.4 28.3 47.2 11.7 54 79 A A H X S+ 0 0 3 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.894 110.7 52.0 -63.7 -41.9 24.9 48.0 13.2 55 80 A V H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.939 109.6 49.3 -58.7 -47.2 23.1 47.2 9.9 56 81 A L H X S+ 0 0 1 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.868 106.4 56.1 -62.7 -36.0 24.9 43.9 9.8 57 82 A A H X S+ 0 0 27 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.890 107.0 49.8 -62.4 -37.8 23.9 43.2 13.4 58 83 A R H X>S+ 0 0 74 -4,-1.8 5,-2.9 2,-0.2 6,-0.8 0.886 110.0 50.9 -66.1 -38.6 20.2 43.7 12.3 59 84 A V H ><5S+ 0 0 38 -4,-2.0 3,-1.5 4,-0.2 5,-0.2 0.958 110.6 48.5 -61.4 -49.6 20.8 41.3 9.4 60 85 A D H 3<5S+ 0 0 62 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.837 110.0 53.0 -57.8 -35.8 22.2 38.7 11.8 61 86 A A H 3<5S- 0 0 72 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.562 117.3-114.0 -77.0 -9.5 19.2 39.3 14.1 62 87 A G T <<5S+ 0 0 63 -3,-1.5 -3,-0.2 -4,-0.6 -2,-0.1 0.684 91.0 109.5 80.8 21.0 16.8 38.6 11.2 63 88 A D S - 0 0 115 -2,-0.3 3,-1.1 1,-0.1 29,-0.4 -0.998 17.1-142.3-132.0 136.9 18.4 41.8 4.7 66 91 A L T 3 S+ 0 0 23 -2,-0.4 29,-2.8 1,-0.2 30,-0.4 0.779 106.2 57.1 -62.6 -25.0 21.3 43.1 2.6 67 92 A E T 3 S+ 0 0 137 27,-0.2 -1,-0.2 26,-0.2 2,-0.1 0.673 76.7 117.0 -75.8 -22.2 19.1 42.3 -0.4 68 93 A R < - 0 0 97 -3,-1.1 26,-1.9 25,-0.1 2,-0.5 -0.298 61.7-138.4 -59.2 123.6 16.2 44.5 0.7 69 94 A K E -F 93 0C 99 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.730 13.0-157.8 -91.0 125.9 15.7 47.2 -1.9 70 95 A I E -F 92 0C 23 22,-3.2 22,-2.1 -2,-0.5 2,-0.5 -0.896 0.7-157.9-103.0 123.8 15.0 50.7 -0.6 71 96 A H + 0 0 125 -2,-0.5 2,-0.2 20,-0.2 17,-0.1 -0.890 22.4 172.3-101.1 127.4 13.3 53.2 -2.9 72 97 A Y - 0 0 11 -2,-0.5 2,-0.3 15,-0.3 19,-0.1 -0.786 22.7-117.8-131.3 175.4 13.9 56.8 -1.9 73 98 A R > - 0 0 172 -2,-0.2 3,-2.2 1,-0.1 4,-0.3 -0.766 25.7-109.9-122.1 161.8 13.2 60.3 -3.3 74 99 A Q G > S+ 0 0 146 1,-0.3 3,-1.6 -2,-0.3 -1,-0.1 0.826 116.6 63.1 -57.3 -34.4 15.2 63.3 -4.4 75 100 A Q G 3 S+ 0 0 154 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.662 95.3 61.9 -64.3 -18.1 14.0 65.2 -1.3 76 101 A D G < S+ 0 0 75 -3,-2.2 -1,-0.3 2,-0.0 2,-0.2 0.562 85.5 105.8 -82.6 -10.4 15.8 62.6 0.8 77 102 A L < - 0 0 43 -3,-1.6 2,-0.2 -4,-0.3 -3,-0.0 -0.506 45.4-173.7 -85.1 139.8 19.2 63.6 -0.6 78 103 A V - 0 0 49 -2,-0.2 30,-0.3 1,-0.2 3,-0.1 -0.686 42.4 -73.4-112.5 173.8 22.0 65.6 1.0 79 104 A D S S+ 0 0 101 -2,-0.2 28,-0.2 1,-0.2 -1,-0.2 -0.196 108.4 37.7 -69.7 160.9 25.2 66.7 -0.7 80 105 A Y S S+ 0 0 103 1,-0.1 27,-2.3 27,-0.1 -1,-0.2 0.941 72.6 134.4 63.7 53.8 28.2 64.4 -1.6 81 106 A S > + 0 0 4 25,-0.3 4,-2.0 26,-0.2 5,-0.2 -0.556 16.5 159.8-127.4 62.6 25.9 61.5 -2.6 82 107 A P T 4 S+ 0 0 46 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.750 76.1 34.3 -66.6 -27.0 27.5 60.4 -5.9 83 108 A V T >4 S+ 0 0 29 2,-0.1 3,-1.5 -3,-0.1 4,-0.2 0.901 116.9 48.9 -91.4 -51.1 26.0 56.9 -6.0 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 7,-0.1 0.831 102.8 62.4 -63.6 -30.7 22.6 57.3 -4.4 85 110 A E G 3< S+ 0 0 119 -4,-2.0 3,-0.5 1,-0.3 -1,-0.3 0.750 98.8 59.0 -66.5 -18.7 21.8 60.3 -6.6 86 111 A K G < S+ 0 0 166 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.480 101.2 56.0 -84.5 -3.4 22.0 58.0 -9.6 87 112 A H <> + 0 0 53 -3,-1.7 4,-2.0 -4,-0.2 -15,-0.3 -0.110 58.0 121.2-128.1 38.7 19.3 55.6 -8.3 88 113 A L T 4 S+ 0 0 58 -3,-0.5 -16,-0.2 2,-0.2 -1,-0.1 0.857 85.9 40.5 -66.6 -34.8 16.2 57.7 -7.8 89 114 A A T 4 S+ 0 0 98 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.938 128.1 27.1 -77.2 -49.8 14.2 55.5 -10.2 90 115 A D T 4 S- 0 0 70 -4,-0.2 -2,-0.2 1,-0.2 -1,-0.1 0.599 94.0-146.3 -97.3 -14.7 15.5 52.1 -9.3 91 116 A G < - 0 0 0 -4,-2.0 2,-0.3 -7,-0.1 -20,-0.2 -0.150 16.1 -96.9 75.2-176.2 16.5 52.4 -5.6 92 117 A M E -F 70 0C 3 -22,-2.1 -22,-3.2 -4,-0.1 2,-0.1 -0.991 25.1-114.8-142.1 146.6 19.4 50.6 -3.9 93 118 A T E > -F 69 0C 31 -2,-0.3 4,-2.6 -24,-0.3 -24,-0.2 -0.387 33.5-110.7 -73.3 160.0 19.7 47.5 -1.7 94 119 A V H > S+ 0 0 0 -26,-1.9 4,-2.2 -29,-0.4 -28,-0.2 0.920 121.9 50.5 -57.5 -41.7 20.7 47.8 1.9 95 120 A G H > S+ 0 0 12 -29,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.905 109.8 49.2 -62.4 -43.3 24.0 46.1 1.0 96 121 A E H > S+ 0 0 95 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.863 108.4 55.0 -63.2 -37.8 24.6 48.5 -1.9 97 122 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.919 109.1 46.5 -61.6 -43.3 23.8 51.4 0.4 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.917 111.8 51.1 -66.6 -40.4 26.5 50.2 2.8 99 124 A A H X S+ 0 0 26 -4,-2.4 4,-2.9 2,-0.2 5,-0.4 0.924 113.2 45.6 -60.2 -42.3 28.9 49.8 -0.0 100 125 A A H X S+ 0 0 3 -4,-2.6 6,-2.3 1,-0.2 4,-1.7 0.917 113.8 49.0 -66.4 -43.8 28.2 53.3 -1.2 101 126 A A H < S+ 0 0 0 -4,-2.8 4,-0.4 4,-0.3 -2,-0.2 0.911 122.2 32.9 -61.1 -45.1 28.4 54.8 2.3 102 127 A I H < S+ 0 0 0 -4,-2.8 108,-0.3 -5,-0.2 -2,-0.2 0.940 127.1 35.0 -80.4 -47.1 31.8 53.1 3.0 103 128 A T H < S+ 0 0 12 -4,-2.9 87,-2.3 -5,-0.3 88,-0.7 0.698 134.1 23.6 -87.8 -19.7 33.5 53.0 -0.4 104 129 A M S < S- 0 0 45 -4,-1.7 -1,-0.2 -5,-0.4 3,-0.2 0.280 98.1-123.3-122.8 4.7 32.3 56.3 -1.8 105 130 A S - 0 0 17 -4,-0.4 2,-0.3 -6,-0.2 -4,-0.3 0.777 41.4-172.2 53.1 33.3 31.5 58.1 1.4 106 131 A D > - 0 0 0 -6,-2.3 4,-1.8 1,-0.2 -25,-0.3 -0.346 13.0-162.4 -65.0 117.8 28.0 58.5 0.1 107 132 A N H > S+ 0 0 0 -27,-2.3 4,-2.1 -2,-0.3 34,-0.3 0.884 85.3 47.5 -74.0 -42.1 26.1 60.8 2.5 108 133 A S H > S+ 0 0 1 -30,-0.3 4,-2.6 2,-0.2 5,-0.2 0.888 110.2 54.4 -67.7 -37.7 22.5 60.1 1.5 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.942 109.1 49.1 -57.4 -46.3 23.2 56.4 1.6 110 135 A A H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.895 110.9 49.5 -59.5 -43.0 24.5 56.8 5.2 111 136 A N H X S+ 0 0 20 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.906 109.9 50.6 -65.4 -39.8 21.4 58.8 6.2 112 137 A L H X S+ 0 0 31 -4,-2.6 4,-1.2 1,-0.2 -2,-0.2 0.939 114.4 44.6 -62.2 -44.8 19.0 56.2 4.7 113 138 A L H X S+ 0 0 0 -4,-2.4 4,-0.9 -5,-0.2 3,-0.2 0.891 107.7 59.1 -64.9 -40.6 20.9 53.5 6.7 114 139 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 3,-1.0 0.897 102.2 53.6 -55.3 -42.8 21.0 55.6 9.8 115 140 A A H ><5S+ 0 0 60 -4,-2.0 3,-1.5 1,-0.2 -1,-0.2 0.880 102.4 58.5 -61.2 -35.9 17.2 55.7 9.8 116 141 A T H 3<5S+ 0 0 29 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.718 107.2 47.1 -68.2 -20.5 17.0 51.9 9.7 117 142 A V T <<5S- 0 0 18 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.229 131.2 -88.0-105.0 12.6 19.0 51.7 12.9 118 143 A G T <>5 - 0 0 54 -3,-1.5 4,-1.5 4,-0.2 3,-0.3 0.721 67.9 -87.9 91.6 23.6 16.9 54.3 14.8 119 144 A G H > S+ 0 0 8 0, 0.0 4,-2.2 0, 0.0 17,-0.5 0.870 142.5 52.4 -51.2 -40.4 21.9 58.8 15.6 121 146 A A H > S+ 0 0 76 -3,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.895 108.9 49.9 -63.8 -39.3 20.3 57.8 19.0 122 147 A G H X S+ 0 0 20 -4,-1.5 4,-2.1 -3,-0.3 -1,-0.2 0.890 110.8 48.7 -65.0 -41.3 19.8 54.2 17.8 123 148 A L H X S+ 0 0 3 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.901 110.3 51.6 -66.7 -39.7 23.4 54.0 16.6 124 149 A T H X S+ 0 0 23 -4,-2.2 4,-2.4 13,-0.3 -2,-0.2 0.910 108.5 51.7 -62.6 -40.0 24.6 55.4 19.9 125 150 A A H X S+ 0 0 52 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.909 107.9 52.0 -61.8 -42.1 22.5 52.7 21.7 126 151 A F H X S+ 0 0 39 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.911 107.8 52.2 -57.8 -45.4 24.1 50.0 19.6 127 152 A L H ><>S+ 0 0 2 -4,-2.2 5,-2.7 1,-0.2 3,-0.8 0.940 108.9 49.3 -57.3 -47.2 27.5 51.3 20.6 128 153 A R H ><5S+ 0 0 80 -4,-2.4 3,-1.7 1,-0.2 -1,-0.2 0.900 106.9 57.7 -58.3 -39.7 26.6 51.1 24.3 129 154 A Q H 3<5S+ 0 0 158 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.724 105.9 47.9 -64.7 -25.7 25.4 47.6 23.7 130 155 A I T <<5S- 0 0 13 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.258 127.9 -98.5 -97.2 11.8 28.8 46.5 22.3 131 156 A G T < 5S+ 0 0 40 -3,-1.7 2,-0.8 1,-0.2 -3,-0.2 0.659 80.1 135.0 84.3 17.1 30.5 48.2 25.3 132 157 A D < + 0 0 5 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.2 -0.886 20.7 170.0 -94.7 107.2 31.6 51.5 23.8 133 158 A N S S+ 0 0 116 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.228 70.3 48.7 -99.8 12.8 30.6 54.0 26.4 134 159 A V S S+ 0 0 44 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.762 83.0 84.8-119.0 -52.5 32.4 56.9 24.7 135 160 A T + 0 0 1 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.292 55.7 179.6 -60.9 138.5 31.6 57.2 21.0 136 161 A R - 0 0 75 19,-2.4 2,-0.4 16,-0.2 19,-0.4 -0.993 22.5-160.7-145.1 136.7 28.4 59.1 20.2 137 162 A L + 0 0 2 -17,-0.5 -13,-0.3 -2,-0.3 -14,-0.1 -0.980 20.9 159.6-111.9 135.0 26.5 60.1 17.1 138 163 A D + 0 0 58 -2,-0.4 2,-0.2 1,-0.1 -17,-0.2 0.619 56.8 39.8-124.7 -29.7 24.0 62.9 17.5 139 164 A R S S- 0 0 32 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.695 70.6-117.5-123.9 172.5 23.4 64.3 14.1 140 165 A W > - 0 0 99 -2,-0.2 4,-2.1 1,-0.1 2,-0.3 -0.492 57.0 -41.6 -97.9 170.5 22.9 63.2 10.4 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.3 -30,-0.0 -0.605 119.4 12.3 -68.3 138.8 25.0 64.0 7.4 142 167 A T T >4 S+ 0 0 8 -2,-0.3 3,-1.9 -64,-0.1 -1,-0.3 -0.992 120.9 56.9-104.7 2.4 26.2 66.6 6.7 143 168 A E G >4 S+ 0 0 96 1,-0.3 3,-2.1 -3,-0.2 -2,-0.2 0.779 92.0 74.6 -61.2 -26.8 25.8 68.5 10.0 144 169 A L G 3< S+ 0 0 2 -4,-2.1 -100,-0.4 1,-0.3 3,-0.4 0.628 88.4 63.6 -63.4 -11.2 27.7 65.8 11.9 145 170 A N G < + 0 0 0 -3,-1.9 69,-2.5 -5,-0.2 -1,-0.3 0.354 67.8 106.4 -89.5 4.0 30.9 67.3 10.3 146 171 A E < - 0 0 60 -3,-2.1 -1,-0.2 67,-0.2 -2,-0.1 0.808 59.4-164.0 -60.8 -34.8 30.6 70.7 11.9 147 172 A A - 0 0 9 -3,-0.4 93,-0.2 -4,-0.2 70,-0.1 0.910 10.6-175.1 52.4 55.7 33.5 70.0 14.4 148 173 A L > - 0 0 56 5,-0.1 3,-1.5 1,-0.1 -1,-0.2 -0.639 31.0-108.0 -77.1 137.2 32.9 72.8 16.9 149 174 A P T 3 S+ 0 0 84 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.397 105.0 19.4 -58.9 140.1 35.4 73.2 19.7 150 175 A G T 3 S+ 0 0 91 1,-0.2 2,-0.6 -2,-0.0 -2,-0.0 0.377 96.1 123.9 81.4 -2.4 34.1 72.0 23.1 151 176 A D < - 0 0 34 -3,-1.5 -1,-0.2 1,-0.1 -4,-0.0 -0.824 42.1-172.2-101.5 118.3 31.3 70.0 21.4 152 177 A A > + 0 0 31 -2,-0.6 3,-1.0 -3,-0.1 -16,-0.2 0.504 48.8 121.1 -83.1 -6.4 31.2 66.3 22.2 153 178 A R T 3 S+ 0 0 85 1,-0.2 -6,-0.1 -5,-0.1 -5,-0.1 -0.337 81.8 2.8 -61.2 136.7 28.5 65.7 19.5 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.4 -112,-0.1 -110,-0.5 0.828 103.0 134.5 61.3 36.8 29.5 63.1 16.9 155 180 A T E < +E 42 0B 1 -3,-1.0 -19,-2.4 -19,-0.4 2,-0.2 -0.779 31.0 175.5-117.4 159.6 32.8 62.3 18.5 156 181 A T E -E 41 0B 0 -115,-2.4 -115,-2.6 -2,-0.3 3,-0.1 -0.783 28.1-118.7-135.5-176.0 34.9 59.2 19.3 157 182 A T > - 0 0 5 -2,-0.2 4,-2.8 -117,-0.2 5,-0.3 -0.935 27.5-115.6-120.1 154.6 38.3 58.7 20.8 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.934 117.7 48.4 -51.9 -43.4 41.1 56.9 18.9 159 184 A A H > S+ 0 0 22 -122,-2.6 4,-2.3 2,-0.2 5,-0.2 0.895 113.6 44.8 -64.0 -43.4 41.0 54.1 21.6 160 185 A S H > S+ 0 0 22 -123,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.911 113.5 49.6 -70.4 -41.2 37.3 53.7 21.6 161 186 A M H X S+ 0 0 1 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.924 112.6 47.7 -62.1 -43.6 37.0 53.7 17.8 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.3 -2,-0.2 0.937 113.3 47.6 -63.0 -46.3 39.8 51.1 17.5 163 188 A A H X S+ 0 0 33 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.900 113.7 48.6 -59.9 -41.6 38.2 48.9 20.2 164 189 A T H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.915 110.5 49.2 -67.1 -44.4 34.8 49.2 18.5 165 190 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.925 111.1 51.6 -59.8 -43.3 36.2 48.4 15.1 166 191 A R H X>S+ 0 0 64 -4,-2.5 4,-2.5 -5,-0.2 5,-0.7 0.922 108.6 50.6 -59.3 -43.8 38.0 45.4 16.5 167 192 A K H X5S+ 0 0 36 -4,-2.2 4,-1.0 1,-0.2 6,-0.6 0.892 113.3 45.7 -61.1 -41.4 34.7 44.2 18.2 168 193 A L H <5S+ 0 0 2 -4,-2.2 6,-0.2 1,-0.2 -1,-0.2 0.871 119.2 40.2 -69.8 -35.5 32.8 44.5 14.9 169 194 A L H <5S+ 0 0 11 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.779 134.4 4.1 -88.1 -28.6 35.5 42.8 12.8 170 195 A T H <5S+ 0 0 42 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.528 97.6 89.4-136.9 -10.9 36.7 39.9 15.0 171 196 A S S < - 0 0 47 -2,-0.3 4,-2.7 -119,-0.2 5,-0.2 -0.175 37.5-103.5 -60.2 162.9 28.3 36.5 12.3 176 201 A A H > S+ 0 0 39 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.933 123.4 47.4 -54.5 -48.9 31.2 35.2 10.3 177 202 A R H > S+ 0 0 188 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.897 111.8 50.4 -65.8 -39.1 29.7 36.3 7.0 178 203 A S H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.909 109.4 50.5 -62.5 -43.2 28.9 39.8 8.4 179 204 A Q H X S+ 0 0 20 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.910 112.4 48.3 -59.0 -42.4 32.5 40.2 9.8 180 205 A R H X S+ 0 0 183 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.879 110.5 51.1 -67.5 -37.0 33.8 39.3 6.3 181 206 A Q H X S+ 0 0 54 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.914 108.2 51.0 -66.6 -44.1 31.4 41.7 4.6 182 207 A L H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.936 112.2 46.8 -62.1 -45.2 32.4 44.6 6.8 183 208 A L H X S+ 0 0 45 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.922 110.0 53.6 -61.3 -42.3 36.1 44.1 6.1 184 209 A Q H X S+ 0 0 91 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.900 104.2 54.8 -63.2 -38.9 35.5 43.7 2.4 185 210 A W H < S+ 0 0 12 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.924 111.2 45.7 -57.8 -43.2 33.6 47.1 2.2 186 211 A M H >< S+ 0 0 0 -4,-1.6 22,-2.0 1,-0.2 3,-1.4 0.888 109.6 53.8 -67.7 -40.2 36.7 48.7 3.8 187 212 A V H 3< S+ 0 0 33 -4,-2.6 -1,-0.2 20,-0.3 -2,-0.2 0.881 107.7 54.0 -55.1 -37.6 39.0 46.8 1.4 188 213 A D T 3< S+ 0 0 77 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.304 74.5 144.1 -86.6 8.3 37.0 48.2 -1.4 189 214 A D < - 0 0 2 -3,-1.4 -86,-0.2 19,-0.2 -85,-0.1 -0.218 25.8-176.1 -50.2 132.4 37.2 51.9 -0.4 190 215 A R S S+ 0 0 157 -87,-2.3 -86,-0.2 3,-0.2 -1,-0.2 0.565 70.6 69.1-105.4 -15.0 37.4 54.1 -3.6 191 216 A V S S- 0 0 76 -88,-0.7 -87,-0.1 1,-0.1 -88,-0.1 0.955 129.3 -13.6 -72.4 -48.5 37.9 57.5 -1.9 192 217 A A S > S+ 0 0 13 16,-0.1 4,-3.0 -89,-0.1 5,-0.3 0.590 113.2 89.1-127.6 -23.8 41.5 56.9 -0.6 193 218 A G H > S+ 0 0 0 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.901 91.2 44.8 -48.5 -57.9 42.2 53.1 -0.8 194 219 A P H > S+ 0 0 70 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.889 115.9 47.6 -57.7 -40.9 43.7 53.0 -4.3 195 220 A L H > S+ 0 0 123 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.941 115.1 45.2 -64.3 -48.0 45.8 56.1 -3.7 196 221 A I H >X S+ 0 0 40 -4,-3.0 3,-1.1 1,-0.2 4,-1.1 0.943 111.9 52.3 -59.4 -47.1 47.1 54.8 -0.4 197 222 A R H >< S+ 0 0 103 -4,-3.1 3,-0.5 -5,-0.3 -1,-0.2 0.873 104.9 56.5 -59.2 -37.8 47.7 51.4 -1.9 198 223 A S H 3< S+ 0 0 86 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.723 113.4 39.3 -67.8 -24.1 49.8 52.9 -4.7 199 224 A V H << S+ 0 0 109 -3,-1.1 -1,-0.2 -4,-0.9 -2,-0.2 0.451 93.4 99.8-107.7 -4.1 52.2 54.6 -2.3 200 225 A L S << S- 0 0 27 -4,-1.1 3,-0.1 -3,-0.5 6,-0.0 -0.569 85.5 -99.5 -75.8 146.9 52.5 51.9 0.3 201 226 A P > - 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