==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-NOV-07 2ZD8 . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR M.NUKAGA,J.R.KNOX,A.HUJER,R.A.BONOMO . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11183.0 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 . 6 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.9 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 . 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 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 74 0, 0.0 2,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 149.9 37.1 30.8 10.8 2 27 A P - 0 0 39 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.322 360.0 -79.2 -67.7 166.1 36.4 31.6 14.5 3 28 A Q > - 0 0 112 1,-0.1 4,-2.8 4,-0.1 5,-0.2 -0.277 53.5-103.8 -51.2 147.7 35.0 29.0 16.9 4 29 A P H > S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.895 120.5 48.3 -51.8 -47.1 31.2 28.8 16.3 5 30 A L H > S+ 0 0 67 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.927 112.5 49.5 -62.7 -39.3 30.3 30.7 19.5 6 31 A E H > S+ 0 0 94 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.917 110.4 50.2 -64.6 -40.2 32.8 33.4 18.6 7 32 A Q H X S+ 0 0 24 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.911 108.6 52.4 -65.9 -38.1 31.4 33.7 15.1 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.933 110.3 48.6 -61.8 -43.0 27.8 34.0 16.4 9 34 A K H X S+ 0 0 86 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.929 111.1 50.3 -61.5 -45.9 29.0 36.8 18.7 10 35 A L H X S+ 0 0 60 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.898 111.3 49.1 -58.7 -40.9 30.8 38.5 15.8 11 36 A S H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.919 108.9 51.4 -63.7 -46.2 27.6 38.2 13.7 12 37 A E H X>S+ 0 0 32 -4,-2.5 4,-1.4 1,-0.2 5,-1.0 0.930 113.4 46.9 -59.2 -42.8 25.4 39.7 16.4 13 38 A S H <5S+ 0 0 89 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.936 113.4 46.3 -64.4 -44.8 27.8 42.6 16.7 14 39 A Q H <5S+ 0 0 119 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.879 115.6 46.6 -68.4 -35.4 28.1 43.2 12.9 15 40 A L H <5S- 0 0 6 -4,-2.6 228,-0.5 -5,-0.2 -1,-0.2 0.669 95.7-141.0 -79.8 -22.5 24.3 43.0 12.5 16 41 A S T <5S+ 0 0 91 -4,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.941 71.0 88.0 57.2 47.4 23.5 45.2 15.4 17 42 A G S -A 232 0A 25 5,-2.9 4,-2.2 -2,-0.4 207,-0.3 -0.558 24.7-148.3 -69.2 123.7 22.4 16.4 17.7 26 51 A L T 4 S+ 0 0 23 205,-2.6 -1,-0.2 -2,-0.3 206,-0.1 0.929 92.7 43.3 -61.4 -45.2 19.4 15.0 15.7 27 52 A A T 4 S+ 0 0 81 204,-0.6 -1,-0.2 1,-0.2 205,-0.1 0.931 129.2 21.7 -69.7 -48.1 19.7 11.5 17.1 28 53 A S T 4 S- 0 0 69 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.685 90.5-128.9 -97.1 -22.0 20.4 12.2 20.7 29 54 A G < + 0 0 19 -4,-2.2 -3,-0.1 1,-0.3 137,-0.0 0.425 51.3 154.2 86.0 -1.1 19.1 15.7 21.3 30 55 A R - 0 0 123 -6,-0.1 -5,-2.9 1,-0.1 2,-0.6 -0.326 43.5-128.3 -63.2 141.9 22.3 16.9 22.9 31 56 A T E +B 24 0A 68 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.806 30.7 172.7 -91.3 120.1 22.9 20.7 22.7 32 57 A L E + 0 0 31 -9,-3.1 2,-0.4 -2,-0.6 -8,-0.2 0.797 68.4 16.4 -95.7 -43.9 26.3 21.5 21.3 33 58 A T E +B 23 0A 15 -10,-1.2 -10,-2.3 -29,-0.1 -1,-0.4 -0.988 67.3 175.6-132.2 137.9 26.2 25.2 20.8 34 59 A A E +B 22 0A 49 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.995 8.1 171.6-145.5 140.2 23.7 27.6 22.3 35 60 A W E S-B 21 0A 53 -14,-2.3 -14,-2.7 -2,-0.4 4,-0.1 -0.924 81.1 -17.7-150.1 121.7 23.4 31.4 22.2 36 61 A R S > S+ 0 0 65 -2,-0.3 3,-1.6 -16,-0.2 123,-0.1 0.845 84.6 159.7 48.4 40.6 20.4 33.2 23.5 37 62 A A T 3 + 0 0 15 1,-0.3 122,-2.6 -16,-0.1 123,-0.4 0.693 66.5 45.1 -71.3 -20.3 18.7 29.8 23.3 38 63 A D T 3 S+ 0 0 139 120,-0.2 -1,-0.3 119,-0.1 2,-0.3 0.253 92.3 102.4-103.1 10.2 15.9 30.7 25.7 39 64 A E S < S- 0 0 57 -3,-1.6 2,-0.3 -4,-0.1 120,-0.1 -0.643 76.3-107.3 -92.5 153.6 15.1 34.1 24.3 40 65 A R + 0 0 81 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.565 36.6 174.3 -84.5 141.4 12.1 34.7 22.0 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.3 -2,-0.3 2,-0.1 -0.997 39.3-100.2-138.6 142.3 12.3 35.3 18.3 42 67 A P E -E 155 0B 5 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.386 26.3-149.9 -57.8 133.6 9.6 35.6 15.7 43 68 A M > + 0 0 4 111,-2.3 3,-1.9 101,-0.2 112,-0.1 0.814 26.8 174.3 -72.7 -35.0 9.2 32.3 13.8 44 69 A M G > S- 0 0 1 110,-0.5 3,-2.0 100,-0.4 4,-0.2 -0.231 71.4 -14.0 52.5-141.4 8.1 33.8 10.5 45 70 A S G > S+ 0 0 15 1,-0.3 3,-2.0 167,-0.2 -1,-0.3 0.625 122.4 82.2 -68.3 -14.7 7.8 31.2 7.8 46 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.4 1,-0.3 4,-0.6 0.737 75.9 74.7 -60.4 -20.1 9.7 28.6 9.9 47 72 A F H <> S+ 0 0 1 -3,-2.0 4,-2.4 1,-0.2 3,-0.3 0.728 77.5 78.0 -59.7 -24.8 6.4 27.9 11.7 48 73 A K H <> S+ 0 0 0 -3,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.739 85.3 58.1 -63.3 -24.0 5.3 26.1 8.6 49 74 A V H <> S+ 0 0 0 -3,-1.4 4,-1.6 -4,-0.2 -1,-0.2 0.943 109.5 44.2 -68.9 -43.5 7.3 23.0 9.4 50 75 A V H X S+ 0 0 2 -4,-0.6 4,-2.1 -3,-0.3 -2,-0.2 0.911 110.6 57.2 -63.7 -42.4 5.4 22.7 12.8 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.928 107.5 45.6 -51.9 -50.7 2.2 23.4 11.0 52 77 A a H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.794 107.0 59.9 -72.5 -24.9 2.7 20.4 8.6 53 78 A G H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.902 105.7 48.4 -58.4 -43.2 3.7 18.3 11.6 54 79 A A H X S+ 0 0 3 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.887 110.7 51.0 -66.4 -38.6 0.2 19.1 13.0 55 80 A V H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.938 109.9 49.3 -60.6 -47.1 -1.4 18.1 9.7 56 81 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.891 105.6 57.5 -64.3 -35.8 0.5 14.8 9.6 57 82 A A H X S+ 0 0 22 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.918 106.8 49.4 -60.5 -40.3 -0.6 14.1 13.2 58 83 A R H <>S+ 0 0 68 -4,-1.7 5,-2.5 2,-0.2 6,-0.7 0.910 109.4 51.6 -64.7 -40.1 -4.2 14.4 12.0 59 84 A V H ><5S+ 0 0 28 -4,-2.1 3,-1.7 4,-0.2 5,-0.2 0.950 109.0 50.4 -60.4 -46.7 -3.5 12.0 9.1 60 85 A D H 3<5S+ 0 0 61 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.842 108.1 53.6 -60.3 -34.2 -2.0 9.5 11.4 61 86 A A T 3<5S- 0 0 66 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.445 117.9-110.7 -78.7 -4.9 -5.0 9.7 13.6 62 87 A G T < 5S+ 0 0 56 -3,-1.7 -3,-0.2 -4,-0.3 -2,-0.1 0.638 92.9 108.6 85.4 15.9 -7.4 9.0 10.7 63 88 A D S - 0 0 108 -2,-0.3 3,-1.4 1,-0.1 29,-0.4 -0.998 17.6-140.6-130.4 137.2 -5.8 12.6 4.3 66 91 A L T 3 S+ 0 0 26 -2,-0.4 29,-2.8 1,-0.3 30,-0.4 0.783 105.3 59.7 -61.9 -24.1 -2.9 14.3 2.4 67 92 A E T 3 S+ 0 0 124 27,-0.2 -1,-0.3 26,-0.2 2,-0.2 0.606 75.5 118.0 -75.7 -17.1 -5.0 13.5 -0.7 68 93 A R < - 0 0 111 -3,-1.4 26,-1.9 25,-0.1 2,-0.4 -0.370 63.2-132.2 -64.2 128.6 -8.0 15.6 0.3 69 94 A K E -F 93 0C 107 24,-0.2 2,-0.6 -2,-0.2 24,-0.3 -0.641 13.9-154.4 -83.1 128.3 -8.6 18.5 -2.1 70 95 A I E -F 92 0C 21 22,-3.0 22,-2.0 -2,-0.4 2,-0.4 -0.899 6.6-154.2-101.1 123.2 -9.2 21.9 -0.6 71 96 A H + 0 0 108 -2,-0.6 2,-0.3 20,-0.2 17,-0.1 -0.753 22.8 169.5 -92.3 138.6 -11.2 24.3 -2.7 72 97 A Y - 0 0 6 16,-0.4 2,-0.3 -2,-0.4 19,-0.1 -0.911 23.1-127.7-147.4 173.7 -10.6 28.0 -2.2 73 98 A R > - 0 0 158 -2,-0.3 3,-2.0 1,-0.1 4,-0.4 -0.789 29.8-106.6-127.8 164.5 -11.3 31.4 -3.6 74 99 A Q G > S+ 0 0 143 1,-0.3 3,-1.9 -2,-0.3 -1,-0.1 0.862 115.9 63.1 -61.3 -36.1 -9.4 34.5 -4.7 75 100 A Q G 3 S+ 0 0 162 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.681 95.8 62.9 -63.8 -17.2 -10.5 36.4 -1.7 76 101 A D G < S+ 0 0 70 -3,-2.0 -1,-0.3 2,-0.0 -2,-0.2 0.606 82.7 103.3 -79.5 -15.4 -8.7 33.9 0.4 77 102 A L < - 0 0 45 -3,-1.9 2,-0.2 -4,-0.4 3,-0.1 -0.470 47.6-175.3 -79.8 141.7 -5.3 34.7 -1.0 78 103 A V - 0 0 47 -2,-0.2 30,-0.3 1,-0.2 29,-0.1 -0.623 45.4 -52.7-115.2 177.5 -2.8 36.8 0.9 79 104 A D S S+ 0 0 102 -2,-0.2 28,-0.2 1,-0.1 -1,-0.2 -0.281 117.0 28.7 -55.4 141.1 0.6 38.2 -0.2 80 105 A Y + 0 0 157 27,-0.1 27,-2.7 26,-0.1 28,-0.6 0.993 66.1 149.6 67.6 79.6 3.1 35.7 -1.6 81 106 A S > + 0 0 9 25,-0.2 4,-2.3 26,-0.2 5,-0.2 -0.406 5.0 153.0-128.2 52.6 0.9 33.0 -3.2 82 107 A P T 4 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.770 80.4 25.5 -64.8 -30.7 3.1 31.6 -6.0 83 108 A V T >4 S+ 0 0 31 -3,-0.1 3,-1.6 2,-0.1 4,-0.2 0.840 120.9 52.3 -92.0 -51.5 1.6 28.2 -6.1 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.8 2,-0.2 7,-0.1 0.827 98.1 65.4 -65.1 -30.6 -1.9 28.7 -4.7 85 110 A E G >< S+ 0 0 124 -4,-2.3 3,-0.6 1,-0.3 -1,-0.3 0.789 98.4 57.6 -60.7 -21.5 -2.7 31.5 -7.1 86 111 A K G < S+ 0 0 83 -3,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.596 102.3 54.1 -82.2 -7.8 -2.6 29.0 -9.9 87 112 A H G <> + 0 0 50 -3,-1.8 4,-2.8 -4,-0.2 -15,-0.3 -0.117 59.5 120.5-123.1 29.1 -5.2 26.6 -8.5 88 113 A L T <4 S+ 0 0 52 -3,-0.6 -16,-0.4 1,-0.2 -1,-0.1 0.865 87.1 37.0 -55.9 -41.4 -8.3 28.6 -7.8 89 114 A A T 4 S+ 0 0 97 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.816 127.6 32.5 -86.6 -26.9 -10.4 26.5 -10.2 90 115 A D T 4 S- 0 0 58 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.568 95.2-144.2-110.7 -3.7 -8.9 23.1 -9.4 91 116 A G < - 0 0 2 -4,-2.8 2,-0.3 -7,-0.1 -20,-0.2 0.023 12.6-100.4 77.9 175.8 -7.9 23.3 -5.8 92 117 A M E -F 70 0C 0 -22,-2.0 -22,-3.0 -4,-0.1 2,-0.1 -0.998 26.2-117.2-139.2 143.7 -4.9 21.8 -4.0 93 118 A T E > -F 69 0C 31 -2,-0.3 4,-2.6 -24,-0.3 -24,-0.2 -0.383 31.7-110.0 -71.9 160.9 -4.6 18.7 -1.9 94 119 A V H > S+ 0 0 0 -26,-1.9 4,-2.2 -29,-0.4 -27,-0.2 0.910 122.5 48.7 -54.9 -45.4 -3.6 19.0 1.8 95 120 A G H > S+ 0 0 11 -29,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.903 109.5 51.0 -64.5 -39.6 -0.2 17.4 0.9 96 121 A E H > S+ 0 0 79 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.860 108.4 53.7 -63.7 -35.6 0.2 19.8 -2.0 97 122 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.922 108.2 48.4 -65.8 -43.3 -0.5 22.7 0.3 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.4 0.915 111.6 50.7 -62.4 -41.0 2.2 21.5 2.8 99 124 A A H X S+ 0 0 27 -4,-2.4 4,-2.7 1,-0.2 5,-0.5 0.932 112.9 45.9 -61.2 -42.8 4.6 21.2 -0.2 100 125 A A H X S+ 0 0 3 -4,-2.6 6,-1.6 3,-0.2 4,-1.5 0.906 114.9 47.2 -65.3 -44.3 3.8 24.7 -1.3 101 126 A A H X S+ 0 0 0 -4,-2.7 4,-0.7 4,-0.2 -2,-0.2 0.945 123.1 31.6 -63.1 -49.1 4.1 26.1 2.2 102 127 A I H < S+ 0 0 0 -4,-2.9 108,-0.2 -5,-0.2 -2,-0.2 0.916 129.9 32.3 -80.1 -41.6 7.4 24.5 3.1 103 128 A T H < S+ 0 0 18 -4,-2.7 87,-2.4 -5,-0.4 88,-0.7 0.702 132.8 25.7 -93.5 -17.9 9.1 24.3 -0.3 104 129 A M H < S- 0 0 75 -4,-1.5 -3,-0.2 -5,-0.5 -2,-0.1 0.300 96.7-122.3-125.3 2.4 7.8 27.5 -2.0 105 130 A S < + 0 0 26 -4,-0.7 2,-0.8 -6,-0.2 -4,-0.2 0.916 43.1 176.2 50.5 51.1 6.9 29.7 0.9 106 131 A D > - 0 0 0 -6,-1.6 4,-1.6 1,-0.2 -25,-0.2 -0.774 17.4-166.4 -89.2 113.5 3.3 30.1 -0.1 107 132 A N H > S+ 0 0 6 -27,-2.7 4,-2.2 -2,-0.8 34,-0.2 0.851 86.0 51.9 -69.5 -39.2 1.5 32.1 2.5 108 133 A S H > S+ 0 0 2 -28,-0.6 4,-2.6 -30,-0.3 5,-0.2 0.902 107.4 54.0 -68.6 -35.6 -2.0 31.3 1.3 109 134 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.924 108.1 50.8 -59.2 -45.3 -1.2 27.6 1.4 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.917 110.0 49.1 -60.4 -42.4 -0.1 28.0 5.0 111 136 A N H X S+ 0 0 21 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.916 109.8 51.3 -64.2 -41.3 -3.4 29.8 5.9 112 137 A L H X S+ 0 0 25 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.918 112.7 46.8 -60.8 -41.0 -5.5 27.1 4.3 113 138 A L H >X S+ 0 0 0 -4,-2.3 4,-1.0 -5,-0.2 3,-0.7 0.912 106.6 57.0 -65.9 -42.4 -3.5 24.5 6.3 114 139 A L H ><>S+ 0 0 0 -4,-2.7 5,-3.2 1,-0.3 3,-0.9 0.908 103.4 55.1 -54.6 -40.1 -4.0 26.5 9.5 115 140 A A H ><5S+ 0 0 64 -4,-2.0 3,-0.5 1,-0.3 -1,-0.3 0.810 104.5 54.3 -65.3 -26.9 -7.7 26.3 8.9 116 141 A T H <<5S+ 0 0 21 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.754 110.4 45.7 -78.4 -19.3 -7.5 22.5 8.8 117 142 A V T <<5S- 0 0 16 -4,-1.0 -1,-0.2 -3,-0.9 -2,-0.2 0.253 127.7 -87.3-111.3 11.7 -5.7 22.2 12.1 118 143 A G T <>5 - 0 0 55 -3,-0.5 4,-1.7 -4,-0.4 3,-0.3 0.684 66.9 -91.5 93.4 17.7 -7.9 24.6 14.2 119 144 A G H > S+ 0 0 10 0, 0.0 4,-2.7 0, 0.0 17,-0.4 0.884 142.6 53.0 -52.2 -42.9 -3.3 29.4 15.5 121 146 A A H > S+ 0 0 79 -3,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.919 109.1 48.8 -61.4 -41.1 -5.0 28.2 18.6 122 147 A G H X S+ 0 0 19 -4,-1.7 4,-1.9 -3,-0.2 -1,-0.2 0.880 111.8 49.6 -62.5 -42.9 -5.2 24.6 17.3 123 148 A L H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.914 110.7 49.1 -67.9 -39.2 -1.5 24.8 16.3 124 149 A T H X S+ 0 0 24 -4,-2.7 4,-2.2 13,-0.3 -2,-0.2 0.906 109.3 52.8 -64.0 -40.3 -0.5 26.0 19.7 125 150 A A H X S+ 0 0 57 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.880 107.7 51.6 -59.8 -40.2 -2.6 23.2 21.3 126 151 A F H X S+ 0 0 18 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.920 106.3 54.7 -63.5 -44.8 -0.7 20.7 19.1 127 152 A L H <>S+ 0 0 2 -4,-2.3 5,-3.0 1,-0.2 3,-0.4 0.941 109.8 46.6 -54.8 -45.1 2.6 22.2 20.4 128 153 A R H ><5S+ 0 0 88 -4,-2.2 3,-1.6 3,-0.2 -1,-0.2 0.878 106.1 59.0 -63.3 -37.2 1.5 21.6 23.9 129 154 A Q H 3<5S+ 0 0 151 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.775 108.7 45.8 -61.0 -28.4 0.4 18.1 23.1 130 155 A I T 3<5S- 0 0 5 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.289 126.5-100.2-100.0 10.2 4.0 17.4 22.0 131 156 A G T < 5S+ 0 0 39 -3,-1.6 2,-0.9 1,-0.2 -3,-0.2 0.621 79.2 133.3 85.7 16.2 5.5 19.0 25.1 132 157 A D < + 0 0 5 -5,-3.0 -1,-0.2 -6,-0.2 -2,-0.2 -0.868 20.4 168.3 -97.1 104.0 6.4 22.4 23.7 133 158 A N + 0 0 114 -2,-0.9 -1,-0.1 -3,-0.1 -5,-0.1 0.246 69.7 51.1 -99.4 13.0 5.1 24.8 26.3 134 159 A V S S+ 0 0 46 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.779 83.8 80.9-116.9 -53.2 7.0 27.8 24.8 135 160 A T - 0 0 0 -8,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.331 58.6-179.4 -61.1 141.8 6.4 28.2 21.1 136 161 A R - 0 0 76 19,-2.5 2,-0.5 16,-0.2 19,-0.3 -0.997 23.0-158.6-148.5 140.1 3.1 29.9 20.3 137 162 A L + 0 0 2 -17,-0.4 -13,-0.3 -2,-0.3 3,-0.1 -0.979 21.4 159.7-115.8 133.3 1.2 30.9 17.1 138 163 A D + 0 0 56 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.644 56.2 39.1-120.5 -31.1 -1.4 33.6 17.5 139 164 A R - 0 0 31 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.712 69.6-117.7-127.6 170.4 -2.0 35.1 14.1 140 165 A W > - 0 0 100 -2,-0.2 4,-2.0 1,-0.1 2,-0.3 -0.426 57.8 -39.8 -96.6 172.3 -2.4 34.1 10.4 141 166 A E T 4 S+ 0 0 2 1,-0.3 -1,-0.1 -34,-0.2 -30,-0.0 -0.643 120.0 12.2 -71.6 138.1 -0.3 35.0 7.4 142 167 A T T >4 S+ 0 0 53 -2,-0.3 3,-1.7 -64,-0.1 -1,-0.3 -0.994 120.7 57.4-100.4 -0.7 0.8 37.8 6.9 143 168 A E G >4 S+ 0 0 113 1,-0.3 3,-1.8 -3,-0.2 -2,-0.2 0.726 91.0 74.7 -63.5 -23.6 0.3 39.5 10.3 144 169 A L G 3< S+ 0 0 2 -4,-2.0 -100,-0.4 1,-0.3 3,-0.4 0.602 88.6 62.9 -66.2 -10.2 2.3 36.9 12.2 145 170 A N G < + 0 0 16 -3,-1.7 69,-2.1 -5,-0.2 -1,-0.3 0.356 67.1 109.0 -90.9 7.9 5.5 38.4 10.7 146 171 A E < - 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0 0 4 -2,-0.2 4,-2.9 -117,-0.2 5,-0.3 -0.934 26.8-115.9-120.1 156.2 13.0 30.1 21.2 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.923 117.2 49.0 -54.9 -43.4 16.0 28.4 19.5 159 184 A A H > S+ 0 0 26 -122,-2.6 4,-2.1 1,-0.2 5,-0.2 0.903 113.7 44.8 -64.3 -41.1 16.0 25.7 22.1 160 185 A S H > S+ 0 0 18 -123,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.909 113.6 49.2 -71.0 -42.4 12.2 25.0 21.9 161 186 A M H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 5,-0.2 0.925 111.9 48.6 -63.4 -43.3 12.2 25.0 18.1 162 187 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.936 113.5 46.5 -59.2 -48.9 15.1 22.7 17.9 163 188 A A H X S+ 0 0 33 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.918 113.4 50.0 -61.5 -41.0 13.6 20.3 20.4 164 189 A T H X S+ 0 0 1 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.917 109.3 49.9 -64.7 -43.4 10.2 20.4 18.6 165 190 A L H X S+ 0 0 3 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.932 110.8 50.3 -61.3 -42.4 11.7 19.7 15.2 166 191 A R H X>S+ 0 0 70 -4,-2.4 4,-2.3 -5,-0.2 5,-0.5 0.917 110.3 50.6 -59.8 -45.0 13.6 16.8 16.7 167 192 A K H X5S+ 0 0 40 -4,-2.4 4,-1.5 1,-0.2 6,-0.6 0.925 112.7 45.7 -59.2 -43.9 10.3 15.5 18.2 168 193 A L H <5S+ 0 0 0 -4,-2.6 6,-0.3 1,-0.2 -1,-0.2 0.897 119.5 39.2 -66.6 -41.7 8.4 15.8 14.9 169 194 A L H <5S+ 0 0 15 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.771 134.2 8.5 -79.7 -29.3 11.1 14.2 12.8 170 195 A T H <5S+ 0 0 47 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.555 97.8 85.0-133.5 -12.1 12.3 11.4 15.1 171 196 A S S < - 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