==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-MAY-12 4FD8 . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR E.A.RODKEY,F.VAN DEN AKKER . 265 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11373.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 188 70.9 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 1 0 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 5,-0.0 0, 0.0 254,-0.0 0.000 360.0 360.0 360.0 138.7 36.5 31.6 10.4 2 27 A P - 0 0 49 0, 0.0 260,-0.1 0, 0.0 259,-0.1 -0.279 360.0 -72.5 -62.0 165.6 36.5 32.2 14.1 3 28 A Q > - 0 0 120 1,-0.1 4,-2.5 258,-0.1 5,-0.2 -0.257 57.9-100.1 -48.8 151.1 35.0 29.5 16.3 4 29 A P H > S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.873 122.9 50.3 -49.9 -48.2 31.1 29.6 15.8 5 30 A L H > S+ 0 0 67 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.903 112.3 48.5 -58.0 -43.6 30.4 31.5 19.0 6 31 A E H > S+ 0 0 98 -3,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.898 111.2 49.2 -64.5 -39.2 33.0 34.1 18.0 7 32 A Q H X S+ 0 0 21 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.882 109.5 52.8 -65.0 -39.4 31.5 34.4 14.5 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.919 109.3 49.0 -62.8 -45.1 28.0 34.8 16.0 9 34 A K H X S+ 0 0 85 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.928 110.7 50.3 -56.0 -48.4 29.2 37.7 18.2 10 35 A L H X S+ 0 0 73 -4,-2.1 4,-2.1 1,-0.2 5,-0.2 0.876 107.4 55.0 -58.6 -40.8 30.9 39.3 15.2 11 36 A S H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.910 106.9 50.1 -60.0 -44.1 27.6 38.9 13.3 12 37 A E H X>S+ 0 0 32 -4,-2.1 4,-1.7 1,-0.2 5,-1.3 0.928 113.0 45.9 -59.5 -44.2 25.7 40.8 16.0 13 38 A S H <5S+ 0 0 84 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.803 116.2 44.4 -73.8 -30.0 28.1 43.7 16.1 14 39 A Q H <5S+ 0 0 116 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.851 119.9 41.4 -77.2 -37.6 28.3 44.0 12.3 15 40 A L H <5S- 0 0 5 -4,-2.6 228,-0.5 -5,-0.2 -2,-0.2 0.705 95.7-138.3 -79.5 -20.5 24.5 43.7 11.9 16 41 A S T <5S+ 0 0 87 -4,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.945 71.4 103.5 51.8 49.9 23.7 45.9 14.9 17 42 A G S -A 232 0A 19 5,-2.8 4,-2.1 -2,-0.4 207,-0.3 -0.575 25.1-148.6 -68.5 125.8 22.6 16.7 17.6 26 51 A L T 4 S+ 0 0 25 205,-2.7 -1,-0.2 -2,-0.3 206,-0.1 0.920 92.0 46.5 -64.6 -44.2 19.6 15.4 15.6 27 52 A A T 4 S+ 0 0 84 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.923 129.5 17.9 -63.0 -48.9 19.9 11.8 17.0 28 53 A S T 4 S- 0 0 71 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.653 92.6-123.8-104.0 -19.9 20.4 12.6 20.8 29 54 A G < + 0 0 20 -4,-2.1 -3,-0.1 1,-0.3 137,-0.0 0.469 50.9 162.5 82.3 3.2 19.2 16.2 21.2 30 55 A R - 0 0 118 -6,-0.1 -5,-2.8 1,-0.1 2,-0.6 -0.314 39.0-131.3 -49.0 125.0 22.6 17.2 22.6 31 56 A T E +B 24 0A 77 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.802 32.0 172.3 -84.1 120.5 23.0 21.0 22.5 32 57 A L E + 0 0 38 -9,-3.1 2,-0.4 -2,-0.6 -8,-0.2 0.785 66.2 14.6 -96.6 -39.6 26.4 21.7 21.0 33 58 A T E +B 23 0A 13 -10,-1.4 -10,-2.5 -29,-0.0 -1,-0.4 -0.993 67.7 177.4-139.4 137.3 26.4 25.5 20.5 34 59 A A E +B 22 0A 47 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.988 8.8 171.5-144.6 136.2 24.0 27.9 22.0 35 60 A W E S-B 21 0A 51 -14,-2.5 -14,-2.9 -2,-0.3 4,-0.1 -0.940 81.9 -18.5-145.9 123.4 23.7 31.7 21.8 36 61 A R S > S+ 0 0 73 -2,-0.3 3,-1.8 -16,-0.2 123,-0.1 0.842 84.9 158.4 49.1 36.4 20.6 33.6 23.2 37 62 A A T 3 + 0 0 13 1,-0.3 122,-2.6 -16,-0.1 123,-0.4 0.730 68.1 45.7 -69.3 -17.6 19.0 30.2 22.9 38 63 A D T 3 S+ 0 0 140 120,-0.2 -1,-0.3 119,-0.1 2,-0.2 0.314 92.9 101.9-104.7 8.0 16.3 31.2 25.5 39 64 A E S < S- 0 0 66 -3,-1.8 2,-0.2 -4,-0.1 120,-0.1 -0.628 76.1-105.9 -90.1 151.2 15.5 34.6 24.0 40 65 A R + 0 0 86 -2,-0.2 117,-0.2 117,-0.2 110,-0.1 -0.541 38.1 171.9 -81.7 139.1 12.5 35.3 21.8 41 66 A F E -E 156 0B 0 115,-2.3 115,-2.5 -2,-0.2 2,-0.1 -0.991 41.0 -99.4-139.4 143.9 12.6 35.8 18.0 42 67 A P E -E 155 0B 5 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.428 26.3-149.5 -60.3 132.2 9.8 36.1 15.4 43 68 A M > + 0 0 3 111,-2.2 3,-1.8 1,-0.1 112,-0.1 0.827 28.7 172.6 -68.8 -35.2 9.4 32.7 13.7 44 69 A M G > S- 0 0 0 110,-0.5 3,-2.0 100,-0.4 4,-0.2 -0.258 71.1 -12.5 49.3-139.3 8.2 34.2 10.4 45 70 A C G > S+ 0 0 14 1,-0.3 3,-1.9 167,-0.2 4,-0.3 0.633 122.9 81.1 -66.9 -16.1 7.9 31.5 7.8 46 71 A T G X> S+ 0 0 0 -3,-1.8 3,-1.3 1,-0.3 4,-0.6 0.755 76.5 73.2 -61.6 -19.1 9.7 29.0 9.9 47 72 A F H <> S+ 0 0 1 -3,-2.0 4,-2.4 1,-0.2 3,-0.4 0.776 79.0 77.6 -61.8 -23.5 6.4 28.4 11.7 48 73 A K H <> S+ 0 0 0 -3,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.773 85.8 58.4 -64.3 -25.3 5.3 26.5 8.6 49 74 A V H <> S+ 0 0 2 -3,-1.3 4,-1.8 -4,-0.3 -1,-0.2 0.957 109.4 43.8 -65.0 -45.7 7.3 23.4 9.6 50 75 A V H X S+ 0 0 2 -4,-0.6 4,-2.1 -3,-0.4 -2,-0.2 0.902 111.8 55.5 -61.7 -42.9 5.3 23.2 12.9 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.932 108.4 45.8 -56.1 -49.7 2.1 23.9 10.9 52 77 A C H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.825 108.0 59.0 -67.3 -29.5 2.7 21.0 8.6 53 78 A G H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.924 105.9 48.1 -56.6 -45.4 3.6 18.9 11.7 54 79 A A H X S+ 0 0 4 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.872 110.5 52.3 -66.6 -37.5 0.1 19.6 13.1 55 80 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.944 109.2 48.4 -60.8 -49.1 -1.4 18.7 9.7 56 81 A L H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.850 106.4 57.1 -62.6 -35.6 0.4 15.4 9.7 57 82 A A H X S+ 0 0 27 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.886 107.4 49.3 -63.7 -37.3 -0.7 14.6 13.2 58 83 A R H <>S+ 0 0 67 -4,-1.8 5,-2.7 2,-0.2 6,-0.8 0.918 110.3 50.3 -62.4 -42.2 -4.3 15.0 12.0 59 84 A V H ><5S+ 0 0 38 -4,-2.1 3,-1.5 4,-0.3 5,-0.2 0.929 109.6 50.7 -62.2 -44.3 -3.6 12.7 9.1 60 85 A D H 3<5S+ 0 0 61 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.846 110.1 50.4 -60.6 -35.7 -2.1 10.1 11.5 61 86 A A T 3<5S- 0 0 68 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.446 118.3-112.3 -82.7 -4.4 -5.2 10.3 13.7 62 87 A G T < 5S+ 0 0 63 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.613 90.8 112.2 79.4 13.9 -7.5 9.8 10.7 63 88 A D S - 0 0 113 -2,-0.3 3,-1.1 1,-0.1 29,-0.4 -0.999 16.6-143.0-132.4 136.5 -6.0 13.2 4.4 66 91 A L T 3 S+ 0 0 24 -2,-0.4 29,-2.9 1,-0.2 30,-0.4 0.771 105.3 58.3 -64.9 -21.9 -3.1 14.7 2.4 67 92 A E T 3 S+ 0 0 137 27,-0.2 -1,-0.2 26,-0.2 2,-0.1 0.691 76.6 117.3 -77.3 -17.6 -5.2 13.8 -0.7 68 93 A R < - 0 0 96 -3,-1.1 26,-2.0 25,-0.1 2,-0.4 -0.302 63.5-133.3 -64.8 125.7 -8.2 15.9 0.4 69 94 A K E -F 93 0C 97 24,-0.2 2,-0.5 -2,-0.1 24,-0.3 -0.642 16.2-157.9 -82.5 127.2 -8.8 18.7 -2.1 70 95 A I E -F 92 0C 21 22,-3.4 22,-2.0 -2,-0.4 2,-0.3 -0.893 3.3-157.0-106.0 126.0 -9.4 22.1 -0.7 71 96 A H + 0 0 113 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.797 19.0 173.4-100.4 144.2 -11.2 24.7 -2.8 72 97 A Y - 0 0 13 -2,-0.3 2,-0.3 16,-0.3 19,-0.1 -0.899 22.9-120.4-147.4 172.0 -10.7 28.4 -2.1 73 98 A R > - 0 0 166 -2,-0.3 3,-1.5 1,-0.1 4,-0.4 -0.797 27.2-113.3-122.0 159.1 -11.5 31.8 -3.4 74 99 A Q G > S+ 0 0 136 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.850 114.4 62.7 -60.3 -34.5 -9.6 34.8 -4.5 75 100 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.737 97.4 60.7 -63.7 -21.2 -10.8 36.9 -1.5 76 101 A D G < S+ 0 0 86 -3,-1.5 -1,-0.3 2,-0.0 -2,-0.2 0.665 84.1 105.0 -76.1 -21.2 -9.0 34.3 0.7 77 102 A L < - 0 0 41 -3,-1.6 2,-0.2 -4,-0.4 4,-0.1 -0.371 49.7-168.4 -73.2 141.2 -5.5 35.0 -0.8 78 103 A V - 0 0 46 1,-0.1 30,-0.3 -2,-0.1 29,-0.1 -0.673 43.5 -52.4-115.4 173.9 -2.9 37.0 1.0 79 104 A D S S+ 0 0 123 -2,-0.2 28,-0.2 1,-0.1 -1,-0.1 -0.253 115.6 19.5 -49.5 123.1 0.4 38.6 -0.1 80 105 A Y + 0 0 134 27,-0.1 27,-2.7 1,-0.1 28,-0.5 0.973 64.1 154.7 77.3 87.2 2.8 36.1 -1.9 81 106 A S > + 0 0 7 25,-0.2 4,-2.4 26,-0.2 5,-0.3 -0.490 2.6 161.2-137.3 58.7 0.9 33.1 -3.2 82 107 A P T 4 S+ 0 0 27 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.787 81.6 25.7 -62.6 -29.8 2.9 31.8 -6.1 83 108 A V T >4 S+ 0 0 29 2,-0.1 3,-1.4 -3,-0.1 4,-0.3 0.860 121.7 50.9 -95.1 -49.9 1.3 28.3 -6.1 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 7,-0.1 0.848 102.0 60.7 -65.5 -32.2 -2.1 28.9 -4.6 85 110 A E G >< S+ 0 0 115 -4,-2.4 3,-0.6 1,-0.3 -1,-0.3 0.815 100.3 59.2 -63.7 -21.1 -2.9 31.9 -6.9 86 111 A K G < S+ 0 0 154 -3,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.542 103.2 51.5 -82.0 -7.2 -2.6 29.4 -9.8 87 112 A H G <> + 0 0 42 -3,-1.7 4,-2.4 -4,-0.3 -15,-0.3 -0.075 60.1 122.1-127.9 33.1 -5.3 27.0 -8.5 88 113 A L T <4 S+ 0 0 55 -3,-0.6 -16,-0.3 1,-0.2 -1,-0.1 0.878 85.7 41.5 -60.3 -37.4 -8.4 29.1 -7.9 89 114 A A T 4 S+ 0 0 100 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.918 127.4 27.3 -76.4 -43.5 -10.4 27.0 -10.3 90 115 A D T 4 S- 0 0 81 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.544 94.5-141.9-105.3 -7.7 -9.2 23.5 -9.4 91 116 A G < - 0 0 1 -4,-2.4 2,-0.3 -7,-0.1 -20,-0.2 -0.084 15.7 -99.1 73.4-177.1 -8.1 23.7 -5.8 92 117 A M E -F 70 0C 1 -22,-2.0 -22,-3.4 -4,-0.1 2,-0.1 -0.987 26.9-112.2-143.0 144.5 -5.1 22.1 -4.1 93 118 A T E > -F 69 0C 32 -2,-0.3 4,-2.6 -24,-0.3 -24,-0.2 -0.405 32.4-112.2 -71.6 155.5 -4.7 19.0 -2.0 94 119 A V H > S+ 0 0 0 -26,-2.0 4,-2.3 -29,-0.4 -28,-0.2 0.929 122.6 50.1 -50.1 -45.5 -3.8 19.3 1.7 95 120 A G H > S+ 0 0 12 -29,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.885 108.9 50.8 -63.9 -39.6 -0.4 17.7 0.8 96 121 A E H > S+ 0 0 86 -30,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.868 109.1 52.2 -60.8 -41.4 0.1 20.2 -2.1 97 122 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.915 108.8 49.4 -62.3 -45.7 -0.7 23.0 0.3 98 123 A C H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.921 112.5 47.9 -55.9 -48.2 1.9 21.7 2.7 99 124 A A H X>S+ 0 0 27 -4,-2.5 4,-2.6 1,-0.2 5,-0.6 0.911 112.5 48.6 -61.1 -41.9 4.5 21.5 -0.1 100 125 A A H X5S+ 0 0 3 -4,-2.7 6,-1.7 3,-0.2 4,-1.4 0.914 113.1 48.8 -64.2 -43.5 3.6 25.0 -1.3 101 126 A A H X5S+ 0 0 0 -4,-2.9 4,-0.6 4,-0.2 -2,-0.2 0.949 122.5 30.2 -58.4 -53.7 3.9 26.3 2.3 102 127 A I H <5S+ 0 0 0 -4,-2.8 108,-0.3 -5,-0.2 -2,-0.2 0.948 129.6 33.5 -78.0 -46.0 7.3 24.7 3.1 103 128 A T H <5S+ 0 0 16 -4,-2.6 87,-2.6 -5,-0.3 88,-0.6 0.710 133.0 24.6 -84.9 -27.2 9.0 24.6 -0.3 104 129 A M H < - 0 0 0 -6,-1.7 4,-1.6 -9,-0.2 -25,-0.2 -0.719 16.6-163.2 -87.4 115.4 3.3 30.3 -0.2 107 132 A N H > S+ 0 0 15 -27,-2.7 4,-2.0 -2,-0.6 34,-0.2 0.843 86.5 50.3 -73.9 -36.7 1.4 32.4 2.4 108 133 A S H > S+ 0 0 2 -28,-0.5 4,-2.6 -30,-0.3 -1,-0.2 0.895 108.4 54.5 -70.2 -37.7 -2.1 31.7 1.3 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.923 107.7 51.0 -56.5 -43.6 -1.3 27.9 1.4 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.5 1,-0.2 -2,-0.2 0.913 109.9 48.7 -61.0 -41.9 -0.2 28.4 5.0 111 136 A N H X S+ 0 0 20 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.907 108.4 53.7 -66.7 -39.8 -3.4 30.2 5.9 112 137 A L H X S+ 0 0 28 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.913 112.5 44.7 -57.7 -41.3 -5.5 27.5 4.3 113 138 A L H X S+ 0 0 0 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.882 107.8 57.5 -70.3 -38.9 -3.7 24.9 6.4 114 139 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.9 1,-0.2 3,-0.9 0.889 101.8 57.8 -55.2 -39.0 -3.9 27.0 9.5 115 140 A A H ><5S+ 0 0 60 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.935 103.8 52.2 -56.2 -44.9 -7.7 26.9 9.0 116 141 A T H 3<5S+ 0 0 24 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.648 109.1 48.5 -70.5 -17.9 -7.6 23.2 9.2 117 142 A V T <<5S- 0 0 19 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.258 126.7 -88.3-106.6 10.7 -5.7 23.0 12.5 118 143 A G T <>5 - 0 0 55 -3,-1.4 4,-1.6 -4,-0.3 3,-0.3 0.682 66.5 -92.3 90.0 21.9 -7.8 25.5 14.4 119 144 A G H > S+ 0 0 9 0, 0.0 4,-2.3 0, 0.0 17,-0.4 0.860 141.9 53.0 -52.1 -40.8 -3.1 30.2 15.5 121 146 A A H > S+ 0 0 78 -3,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.905 109.6 48.5 -65.7 -39.8 -4.8 29.1 18.8 122 147 A G H X S+ 0 0 20 -4,-1.6 4,-2.0 -3,-0.2 -1,-0.2 0.890 111.1 48.9 -63.8 -41.0 -5.0 25.5 17.5 123 148 A L H X S+ 0 0 2 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.905 110.9 51.2 -68.4 -37.2 -1.4 25.4 16.4 124 149 A T H X S+ 0 0 24 -4,-2.3 4,-2.2 13,-0.3 -2,-0.2 0.911 108.5 51.6 -65.0 -40.1 -0.4 26.8 19.8 125 150 A A H X S+ 0 0 55 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.886 108.0 52.6 -60.2 -38.6 -2.4 24.1 21.5 126 151 A F H X S+ 0 0 21 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.933 106.9 52.5 -64.0 -44.8 -0.6 21.5 19.3 127 152 A L H <>S+ 0 0 1 -4,-2.4 5,-2.8 1,-0.2 3,-0.4 0.934 109.9 48.4 -55.8 -44.8 2.8 23.0 20.4 128 153 A R H ><5S+ 0 0 89 -4,-2.2 3,-1.8 1,-0.2 -1,-0.2 0.910 106.8 57.2 -62.4 -39.8 1.7 22.6 24.1 129 154 A Q H 3<5S+ 0 0 155 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.779 107.3 47.6 -63.1 -28.1 0.6 19.0 23.4 130 155 A I T 3<5S- 0 0 10 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.309 127.1-100.4 -94.9 9.6 4.1 18.1 22.1 131 156 A G T < 5S+ 0 0 38 -3,-1.8 2,-0.8 1,-0.3 -3,-0.2 0.652 79.3 134.9 85.2 16.2 5.6 19.7 25.2 132 157 A D < + 0 0 6 -5,-2.8 -1,-0.3 -6,-0.2 -2,-0.2 -0.891 21.3 170.5 -93.4 109.4 6.7 23.0 23.7 133 158 A N + 0 0 116 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.220 69.8 49.5-103.4 15.0 5.5 25.6 26.3 134 159 A V S S+ 0 0 44 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.749 83.2 84.0-120.7 -51.4 7.3 28.5 24.8 135 160 A T - 0 0 0 -8,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.316 56.7-179.5 -62.1 141.4 6.6 28.8 21.0 136 161 A R - 0 0 74 19,-2.4 2,-0.5 16,-0.1 19,-0.4 -0.992 22.7-159.0-147.0 136.6 3.4 30.6 20.2 137 162 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.982 21.4 159.7-112.6 133.3 1.5 31.6 17.1 138 163 A D + 0 0 57 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.661 56.9 41.8-120.6 -31.4 -1.0 34.4 17.5 139 164 A R - 0 0 31 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.694 69.1-120.8-123.9 167.8 -1.6 35.7 14.0 140 165 A W > - 0 0 103 -2,-0.2 4,-2.0 1,-0.1 2,-0.3 -0.449 58.1 -38.9 -95.1 172.6 -2.2 34.6 10.4 141 166 A E T 4 S+ 0 0 2 1,-0.3 -1,-0.1 -34,-0.2 -96,-0.0 -0.626 120.9 10.3 -68.8 137.9 -0.1 35.4 7.3 142 167 A T T >4 S+ 0 0 41 -2,-0.3 3,-2.0 -64,-0.1 -1,-0.3 -0.991 119.8 59.2-104.2 3.5 1.1 38.0 6.8 143 168 A E G >4 S+ 0 0 113 1,-0.3 3,-2.0 -3,-0.2 -2,-0.2 0.787 91.8 74.5 -61.1 -25.0 0.6 39.9 10.0 144 169 A L G 3< S+ 0 0 2 -4,-2.0 -100,-0.4 1,-0.3 3,-0.4 0.675 89.2 60.4 -63.5 -12.1 2.6 37.3 11.9 145 170 A N G < + 0 0 20 -3,-2.0 69,-2.4 1,-0.2 -1,-0.3 0.333 69.4 107.9 -93.1 5.8 5.8 38.8 10.3 146 171 A E < - 0 0 74 -3,-2.0 -1,-0.2 67,-0.2 -2,-0.1 0.826 57.0-166.6 -58.7 -35.5 5.4 42.2 11.8 147 172 A A - 0 0 10 -3,-0.4 93,-0.2 -4,-0.2 70,-0.1 0.869 7.6-170.3 52.7 47.2 8.3 41.7 14.3 148 173 A L > - 0 0 51 1,-0.1 3,-2.1 5,-0.1 -1,-0.2 -0.490 36.6 -93.7 -65.6 136.3 7.5 44.6 16.5 149 174 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.272 107.7 3.1 -54.0 131.8 10.3 45.2 19.0 150 175 A G T 3 S+ 0 0 79 1,-0.2 2,-0.5 -110,-0.1 -2,-0.1 0.395 92.5 139.9 73.6 1.4 9.6 43.4 22.3 151 176 A D < - 0 0 34 -3,-2.1 -1,-0.2 1,-0.1 -4,-0.0 -0.641 40.3-160.5 -84.4 119.8 6.4 41.8 21.0 152 177 A A > + 0 0 35 -2,-0.5 3,-0.9 -3,-0.1 -1,-0.1 0.611 54.6 115.2 -74.8 -10.9 6.0 38.2 22.2 153 178 A R T 3 S+ 0 0 88 1,-0.2 -6,-0.1 -5,-0.1 -16,-0.1 -0.332 82.7 3.9 -63.0 139.4 3.4 37.4 19.5 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.2 -112,-0.1 -110,-0.5 0.831 101.1 136.7 64.6 37.1 4.4 34.8 16.9 155 180 A T E < +E 42 0B 0 -3,-0.9 -19,-2.4 -19,-0.4 2,-0.2 -0.751 31.9 178.4-117.0 162.2 7.7 34.0 18.5 156 181 A T E -E 41 0B 0 -115,-2.5 -115,-2.3 -2,-0.3 3,-0.1 -0.779 26.4-121.5-137.3-178.2 9.9 31.0 19.4 157 182 A T > - 0 0 5 -2,-0.2 4,-2.8 -117,-0.2 5,-0.3 -0.951 26.9-116.2-120.1 155.8 13.3 30.6 21.0 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.926 117.4 49.2 -53.7 -43.9 16.2 28.8 19.3 159 184 A A H > S+ 0 0 27 -122,-2.6 4,-2.3 2,-0.2 5,-0.2 0.921 113.6 45.1 -61.7 -44.2 16.1 26.1 22.0 160 185 A S H > S+ 0 0 18 -123,-0.4 4,-3.0 2,-0.2 5,-0.2 0.947 114.0 48.2 -65.7 -49.2 12.4 25.6 21.8 161 186 A M H X S+ 0 0 3 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.911 112.6 48.8 -60.1 -44.5 12.3 25.5 18.0 162 187 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.953 113.6 45.7 -59.6 -47.4 15.2 23.1 17.8 163 188 A A H X S+ 0 0 34 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.913 114.4 50.0 -61.4 -41.4 13.7 20.7 20.4 164 189 A T H X S+ 0 0 1 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.916 109.2 49.5 -65.1 -43.6 10.3 21.0 18.6 165 190 A L H X S+ 0 0 2 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.869 111.4 50.5 -64.8 -37.4 11.7 20.2 15.2 166 191 A R H X>S+ 0 0 68 -4,-2.2 4,-2.4 -5,-0.2 5,-0.5 0.931 109.9 50.7 -64.3 -42.7 13.5 17.2 16.7 167 192 A K H X5S+ 0 0 40 -4,-2.6 4,-1.5 1,-0.2 6,-0.6 0.914 113.4 44.8 -60.1 -44.1 10.2 16.0 18.2 168 193 A L H <5S+ 0 0 0 -4,-2.6 6,-0.3 1,-0.2 -1,-0.2 0.890 119.9 39.5 -68.5 -41.0 8.4 16.3 15.0 169 194 A L H <5S+ 0 0 13 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.777 134.2 8.3 -79.3 -28.5 11.1 14.6 12.8 170 195 A T H <5S+ 0 0 52 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.565 97.4 86.2-134.5 -12.2 12.3 11.8 15.1 171 196 A S S < - 0 0 46 -2,-0.3 4,-2.7 -119,-0.2 5,-0.2 -0.146 37.0-102.1 -62.2 164.0 3.9 8.1 12.2 176 201 A A H > S+ 0 0 51 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.943 123.7 46.9 -56.1 -49.6 6.9 6.8 10.2 177 202 A R H > S+ 0 0 189 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.891 112.3 49.9 -61.4 -41.0 5.4 7.9 6.9 178 203 A S H > S+ 0 0 8 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.886 109.2 51.1 -67.1 -37.6 4.6 11.4 8.3 179 204 A Q H X S+ 0 0 34 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.925 111.8 49.0 -62.6 -42.8 8.1 11.9 9.7 180 205 A R H X S+ 0 0 163 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.869 111.0 49.4 -64.8 -37.9 9.4 10.9 6.3 181 206 A Q H X S+ 0 0 58 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.911 109.0 50.7 -69.4 -43.0 7.1 13.4 4.6 182 207 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.933 112.9 47.8 -62.3 -43.4 7.9 16.3 6.8 183 208 A L H X S+ 0 0 60 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.930 109.8 52.3 -58.9 -48.3 11.6 15.7 6.2 184 209 A Q H X S+ 0 0 87 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.868 104.5 55.2 -58.6 -40.4 11.1 15.4 2.5 185 210 A W H < S+ 0 0 12 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.926 110.9 46.4 -60.6 -39.8 9.3 18.8 2.3 186 211 A M H >< S+ 0 0 0 -4,-1.7 22,-2.0 1,-0.2 3,-1.3 0.886 109.6 53.5 -68.8 -38.1 12.3 20.4 4.0 187 212 A V H 3< S+ 0 0 34 -4,-2.5 -1,-0.2 20,-0.3 -2,-0.2 0.870 108.4 53.0 -58.0 -34.9 14.7 18.6 1.6 188 213 A D T 3< S+ 0 0 51 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.324 73.5 143.9 -90.5 9.0 12.7 20.0 -1.3 189 214 A D < - 0 0 0 -3,-1.3 -86,-0.2 19,-0.2 -85,-0.1 -0.251 26.5-174.6 -50.3 125.1 12.8 23.7 -0.2 190 215 A R S S+ 0 0 129 -87,-2.6 -1,-0.2 3,-0.2 -86,-0.1 0.573 71.9 67.3 -96.4 -14.5 13.1 25.8 -3.4 191 216 A V S S- 0 0 72 -88,-0.6 4,-0.1 1,-0.1 -1,-0.1 0.959 128.1 -8.9 -73.7 -51.6 13.6 29.1 -1.7 192 217 A A S > S+ 0 0 11 16,-0.1 4,-2.9 2,-0.1 5,-0.2 0.609 113.0 86.6-120.0 -21.7 17.0 28.6 -0.2 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.916 93.1 43.2 -51.4 -57.0 17.9 24.9 -0.6 194 219 A P H > S+ 0 0 60 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.901 115.9 50.0 -61.7 -38.8 19.4 25.0 -4.1 195 220 A L H > S+ 0 0 117 2,-0.2 4,-0.8 1,-0.2 -2,-0.2 0.928 110.8 49.2 -62.6 -46.8 21.4 28.2 -3.2 196 221 A I H >X S+ 0 0 36 -4,-2.9 3,-1.2 1,-0.2 4,-0.8 0.928 109.6 51.8 -58.4 -44.6 22.7 26.7 -0.0 197 222 A R H >< S+ 0 0 95 -4,-2.6 3,-0.9 1,-0.3 -1,-0.2 0.887 101.5 61.8 -59.6 -37.2 23.8 23.5 -1.9 198 223 A S H 3< S+ 0 0 87 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.730 112.9 35.9 -62.2 -22.9 25.7 25.6 -4.4 199 224 A V H << S+ 0 0 110 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.405 97.1 97.4-112.4 2.3 27.9 26.9 -1.6 200 225 A L S << S- 0 0 29 -3,-0.9 3,-0.1 -4,-0.8 4,-0.0 -0.705 80.6-105.9 -88.9 145.4 28.2 23.8 0.5 201 226 A P > - 0 0 60 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.216 50.7 -83.0 -58.0 153.8 31.3 21.5 0.2 202 227 A A T 3 S+ 0 0 104 1,-0.2 25,-0.2 25,-0.0 3,-0.1 -0.290 116.6 34.3 -54.2 140.0 30.7 18.3 -1.5 203 228 A G T 3 S+ 0 0 29 1,-0.2 25,-3.3 23,-0.1 2,-0.6 0.329 84.6 125.9 98.0 -7.9 29.2 15.7 0.8 204 229 A W < - 0 0 40 -3,-1.6 2,-0.2 23,-0.2 -1,-0.2 -0.778 49.5-143.9 -98.5 125.1 27.1 18.0 3.0 205 230 A F E -C 225 0A 46 20,-2.9 20,-1.2 -2,-0.6 2,-0.4 -0.552 19.8-177.0 -73.8 136.5 23.4 17.3 3.5 206 231 A I E +C 224 0A 10 -2,-0.2 2,-0.3 18,-0.2 18,-0.2 -0.991 16.6 160.7-138.3 138.1 21.0 20.2 3.7 207 232 A A E +C 223 0A 0 16,-1.7 16,-2.6 -2,-0.4 2,-0.3 -0.969 26.7 154.6-139.7 146.2 17.2 20.4 4.4 208 233 A D E -C 222 0A 0 -22,-2.0 2,-0.3 -2,-0.3 14,-0.2 -0.993 40.5-145.6-162.4 161.5 15.7 23.7 5.5 209 234 A K E -C 221 0A 0 12,-2.4 12,-2.4 -2,-0.3 2,-0.3 -0.964 26.8-160.9-133.6 131.2 12.9 26.2 5.9 210 235 A T E -C 220 0A 8 -2,-0.3 2,-0.3 -108,-0.3 10,-0.2 -0.715 4.2-164.8-107.4 162.1 13.8 30.0 5.8 211 236 A G E -C 219 0A 1 8,-2.7 8,-2.2 -2,-0.3 2,-0.3 -0.983 6.5-169.9-143.4 154.9 11.8 32.9 7.0 212 237 A A E +C 218 0A 48 -2,-0.3 6,-0.2 6,-0.2 -167,-0.2 -0.995 14.5 156.6-144.6 142.8 11.8 36.7 6.6 213 238 A G - 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0 0 4 -26,-1.2 -1,-0.2 -224,-0.2 -224,-0.2 -0.985 50.8-151.5-124.3 138.8 18.9 44.9 12.6 242 269 A P + 0 0 117 0, 0.0 -26,-0.1 0, 0.0 -226,-0.1 0.409 56.1 129.0 -85.8 6.3 18.7 47.6 9.9 243 270 A A - 0 0 20 -228,-0.5 -2,-0.1 1,-0.1 -228,-0.1 -0.097 65.4 -94.4 -71.1 156.0 21.0 45.7 7.6 244 271 A S > - 0 0 51 1,-0.1 4,-2.3 4,-0.0 5,-0.2 -0.212 31.8-115.0 -57.9 153.0 20.4 44.8 3.9 245 272 A M H > S+ 0 0 123 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.926 117.5 55.6 -53.5 -44.6 18.8 41.5 3.0 246 273 A A H > S+ 0 0 48 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.919 108.6 45.1 -58.5 -44.8 22.1 40.6 1.3 247 274 A E H > S+ 0 0 104 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.867 110.8 53.4 -72.4 -32.7 24.2 41.2 4.4 248 275 A R H X S+ 0 0 27 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.938 111.2 47.1 -61.8 -45.2 21.7 39.3 6.6 249 276 A N H X S+ 0 0 60 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.925 112.6 50.1 -59.2 -46.9 22.0 36.3 4.3 250 277 A Q H X S+ 0 0 125 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.860 109.1 51.1 -61.6 -37.0 25.8 36.6 4.2 251 278 A Q H X S+ 0 0 23 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.910 110.6 47.5 -69.9 -41.1 26.0 36.7 8.0 252 279 A I H X S+ 0 0 23 -4,-2.2 4,-2.3 2,-0.2 3,-0.2 0.933 112.6 50.5 -61.5 -45.2 23.8 33.6 8.4 253 280 A A H X S+ 0 0 58 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.891 107.7 54.8 -59.9 -38.7 26.1 31.9 5.7 254 281 A G H X S+ 0 0 19 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.836 105.9 49.8 -63.1 -37.9 29.1 33.0 7.7 255 282 A I H X S+ 0 0 0 -4,-1.7 4,-2.4 -3,-0.2 -1,-0.2 0.926 111.7 50.0 -66.0 -44.1 27.8 31.3 10.9 256 283 A G H X S+ 0 0 18 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.914 108.4 52.4 -56.4 -44.8 27.3 28.2 8.8 257 284 A A H X S+ 0 0 45 -4,-2.7 4,-2.9 2,-0.2 -1,-0.2 0.908 109.2 49.8 -57.8 -42.3 30.8 28.5 7.4 258 285 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.902 109.8 50.9 -64.6 -42.0 32.1 28.7 11.0 259 286 A L H < S+ 0 0 1 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.913 113.8 44.4 -60.0 -44.2 30.1 25.6 11.9 260 287 A I H >< S+ 0 0 41 -4,-2.5 3,-1.6 1,-0.2 4,-0.2 0.945 113.0 50.2 -66.0 -49.3 31.5 23.7 8.9 261 288 A E H 3< S+ 0 0 116 -4,-2.9 3,-0.2 1,-0.3 -2,-0.2 0.836 123.1 32.5 -56.6 -37.5 35.1 24.8 9.5 262 289 A H T 3< S+ 0 0 50 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 -0.056 84.4 124.8-110.5 32.8 34.9 23.8 13.1 263 290 A W < + 0 0 16 -3,-1.6 2,-3.1 1,-0.2 -1,-0.2 0.848 45.5 84.4 -63.0 -42.6 32.5 20.8 12.8 264 291 A Q 0 0 203 -4,-0.2 -1,-0.2 1,-0.2 -4,-0.0 -0.294 360.0 360.0 -71.9 73.2 34.5 18.0 14.4 265 292 A R 0 0 94 -2,-3.1 -1,-0.2 0, 0.0 -2,-0.1 0.334 360.0 360.0-164.1 360.0 33.2 19.1 17.8