==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 24-MAY-12 4FCF . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR E.A.RODKEY,F.VAN DEN AKKER . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11271.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 69.8 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 . 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 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 66 0, 0.0 254,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 144.0 36.5 31.0 9.7 2 27 A P - 0 0 55 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.076 360.0 -58.8 -75.9-179.6 36.8 31.2 13.5 3 28 A Q > - 0 0 103 1,-0.1 4,-2.5 258,-0.1 3,-0.3 -0.281 58.1-108.3 -58.5 149.7 35.2 28.9 16.1 4 29 A P H > S+ 0 0 5 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.880 118.7 48.0 -48.2 -50.1 31.4 28.9 15.8 5 30 A L H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.885 112.2 50.5 -63.1 -38.4 30.7 30.9 19.0 6 31 A E H > S+ 0 0 98 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.887 110.7 49.5 -64.8 -41.1 33.4 33.5 18.0 7 32 A Q H X S+ 0 0 19 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.904 107.8 53.5 -65.2 -41.0 31.7 33.8 14.5 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.922 110.4 47.9 -58.7 -44.5 28.3 34.3 16.1 9 34 A K H X S+ 0 0 84 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.935 109.7 51.9 -61.4 -45.3 29.7 37.1 18.2 10 35 A L H X S+ 0 0 69 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.857 106.1 55.0 -60.5 -37.5 31.3 38.7 15.3 11 36 A S H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 6,-0.3 0.908 108.1 49.0 -62.6 -41.5 28.0 38.6 13.4 12 37 A E H X>S+ 0 0 30 -4,-2.0 4,-1.8 1,-0.2 5,-0.6 0.919 112.1 48.3 -61.4 -45.2 26.3 40.5 16.3 13 38 A S H <5S+ 0 0 81 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.863 116.7 42.6 -66.6 -32.2 29.0 43.1 16.3 14 39 A Q H <5S+ 0 0 112 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.824 122.2 37.6 -84.2 -31.9 28.8 43.6 12.5 15 40 A L H <5S- 0 0 7 -4,-2.5 228,-0.4 -5,-0.2 -2,-0.2 0.613 93.9-136.9 -87.4 -17.1 25.0 43.5 12.2 16 41 A S T <5S+ 0 0 99 -4,-1.8 2,-0.2 1,-0.2 -3,-0.2 0.742 71.6 109.2 57.3 27.6 24.3 45.5 15.5 17 42 A G S -A 232 0A 21 5,-2.7 4,-2.3 -2,-0.4 207,-0.3 -0.533 27.1-147.5 -64.2 126.4 22.5 16.3 17.3 26 51 A L T 4 S+ 0 0 22 205,-2.6 -1,-0.2 -2,-0.3 206,-0.1 0.920 92.5 46.8 -63.7 -43.7 19.4 15.1 15.5 27 52 A A T 4 S+ 0 0 77 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.908 129.9 16.5 -69.8 -40.1 19.5 11.6 16.7 28 53 A S T 4 S- 0 0 71 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.686 90.9-122.1-109.4 -23.4 20.1 12.3 20.4 29 54 A G < + 0 0 18 -4,-2.3 -3,-0.1 1,-0.3 2,-0.1 0.463 50.2 161.5 88.4 -1.0 19.3 15.9 21.1 30 55 A R - 0 0 108 -6,-0.1 -5,-2.7 1,-0.1 2,-0.6 -0.355 36.8-133.5 -52.9 130.4 22.8 16.7 22.5 31 56 A T E +B 24 0A 76 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.793 30.6 171.6 -89.8 123.5 23.3 20.4 22.4 32 57 A L E + 0 0 34 -9,-3.0 2,-0.4 -2,-0.6 -8,-0.2 0.803 66.6 15.6-100.5 -40.5 26.6 21.4 20.9 33 58 A T E +B 23 0A 16 -10,-1.3 -10,-2.1 -29,-0.0 -1,-0.4 -0.995 63.2 177.1-138.8 139.1 26.4 25.1 20.5 34 59 A A E +B 22 0A 54 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.994 5.1 169.6-145.3 131.5 24.0 27.5 22.1 35 60 A W E S-B 21 0A 52 -14,-2.6 -14,-2.7 -2,-0.4 4,-0.1 -0.946 81.0 -18.1-144.7 119.9 23.9 31.3 21.9 36 61 A R S > S+ 0 0 70 -2,-0.3 3,-1.7 -16,-0.2 123,-0.1 0.850 85.7 157.5 50.6 40.1 20.9 33.2 23.2 37 62 A A T 3 + 0 0 13 1,-0.3 122,-2.6 -16,-0.1 123,-0.5 0.703 67.0 45.4 -76.7 -13.5 19.1 29.9 23.0 38 63 A D T 3 S+ 0 0 139 120,-0.2 2,-0.3 119,-0.1 -1,-0.3 0.219 93.2 101.4-107.9 10.9 16.5 30.9 25.6 39 64 A E S < S- 0 0 63 -3,-1.7 2,-0.2 -4,-0.1 120,-0.1 -0.700 76.6-108.2 -94.6 152.4 15.8 34.3 24.1 40 65 A R + 0 0 87 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.546 36.8 172.9 -84.0 141.2 12.8 35.0 21.9 41 66 A F E -E 156 0B 0 115,-2.4 115,-2.4 -2,-0.2 2,-0.1 -0.996 40.7 -98.6-139.3 145.7 13.0 35.6 18.1 42 67 A P E -E 155 0B 5 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.402 27.0-149.6 -59.5 134.2 10.2 35.9 15.5 43 68 A M > + 0 0 4 111,-2.3 3,-1.8 101,-0.1 112,-0.1 0.818 26.4 175.2 -70.9 -37.6 9.7 32.6 13.7 44 69 A M G > S- 0 0 0 110,-0.5 3,-2.1 100,-0.4 4,-0.1 -0.241 71.3 -16.9 53.9-146.2 8.6 34.1 10.4 45 70 A S G > S+ 0 0 9 1,-0.3 3,-2.0 167,-0.2 -1,-0.3 0.588 121.9 85.3 -68.9 -6.8 8.1 31.4 7.8 46 71 A T G X> S+ 0 0 0 -3,-1.8 3,-1.4 1,-0.3 4,-0.6 0.778 75.6 72.7 -59.6 -22.5 10.1 28.9 9.9 47 72 A F H <> S+ 0 0 1 -3,-2.1 4,-2.4 1,-0.3 3,-0.3 0.728 76.4 80.9 -62.2 -20.3 6.8 28.3 11.6 48 73 A K H <> S+ 0 0 0 -3,-2.0 4,-2.1 1,-0.2 -1,-0.3 0.768 85.2 57.0 -61.9 -28.4 5.6 26.4 8.5 49 74 A V H <> S+ 0 0 2 -3,-1.4 4,-1.5 -4,-0.3 -1,-0.2 0.940 109.6 44.1 -66.4 -43.6 7.5 23.3 9.6 50 75 A V H X S+ 0 0 3 -4,-0.6 4,-2.1 -3,-0.3 -2,-0.2 0.907 110.6 57.2 -63.6 -43.3 5.6 23.1 12.9 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.929 108.8 44.2 -50.8 -51.5 2.4 23.9 11.0 52 77 A a H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.763 106.6 60.3 -77.6 -18.2 2.8 20.9 8.8 53 78 A G H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.906 106.6 48.0 -62.5 -42.4 3.8 18.7 11.7 54 79 A A H X S+ 0 0 4 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.893 110.7 51.0 -63.4 -39.3 0.3 19.6 13.1 55 80 A V H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.939 110.3 49.5 -61.5 -46.7 -1.3 18.7 9.8 56 81 A L H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.871 105.7 56.3 -63.1 -36.4 0.5 15.4 9.8 57 82 A A H X S+ 0 0 29 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.891 107.9 48.9 -60.1 -43.5 -0.6 14.6 13.3 58 83 A R H X>S+ 0 0 68 -4,-1.7 5,-2.6 2,-0.2 6,-0.8 0.900 110.3 51.5 -61.8 -42.5 -4.2 15.1 12.1 59 84 A V H ><5S+ 0 0 37 -4,-2.2 3,-1.5 4,-0.2 -2,-0.2 0.949 108.7 50.2 -58.4 -46.5 -3.5 12.7 9.1 60 85 A D H 3<5S+ 0 0 61 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.845 109.9 51.3 -62.7 -34.7 -2.1 10.1 11.5 61 86 A A H 3<5S- 0 0 69 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.482 117.4-111.6 -78.3 -8.2 -5.2 10.4 13.7 62 87 A G T <<5S+ 0 0 64 -3,-1.5 -3,-0.2 -4,-0.5 -2,-0.1 0.612 91.4 111.0 86.0 12.9 -7.6 9.9 10.7 63 88 A D S - 0 0 117 -2,-0.3 3,-1.4 1,-0.1 29,-0.4 -0.999 17.5-141.2-132.9 136.5 -5.9 13.3 4.4 66 91 A L T 3 S+ 0 0 25 -2,-0.4 29,-2.8 1,-0.3 30,-0.4 0.787 106.3 58.3 -62.9 -22.9 -3.0 14.7 2.4 67 92 A E T 3 S+ 0 0 137 27,-0.2 -1,-0.3 26,-0.2 2,-0.1 0.641 76.7 117.3 -72.5 -24.1 -5.1 13.9 -0.6 68 93 A R < - 0 0 95 -3,-1.4 26,-1.9 25,-0.1 2,-0.4 -0.337 62.1-135.3 -60.5 129.0 -8.0 16.0 0.4 69 94 A K E -F 93 0C 96 24,-0.2 2,-0.5 -2,-0.1 24,-0.3 -0.677 14.8-159.1 -87.2 128.7 -8.6 18.8 -2.1 70 95 A I E -F 92 0C 23 22,-3.1 22,-2.0 -2,-0.4 2,-0.4 -0.909 2.3-157.3-106.6 126.5 -9.3 22.3 -0.7 71 96 A H + 0 0 117 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.803 20.2 173.3 -99.1 136.2 -11.0 24.8 -2.9 72 97 A Y - 0 0 10 -2,-0.4 2,-0.3 15,-0.3 19,-0.1 -0.902 23.5-116.8-140.5 173.5 -10.5 28.4 -2.0 73 98 A R > - 0 0 166 -2,-0.3 3,-2.1 1,-0.1 4,-0.4 -0.753 27.5-111.0-117.6 159.7 -11.2 31.9 -3.4 74 99 A Q G > S+ 0 0 132 1,-0.3 3,-1.8 -2,-0.3 -1,-0.1 0.869 116.2 62.8 -59.8 -32.9 -9.2 34.8 -4.6 75 100 A Q G 3 S+ 0 0 158 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.613 94.5 63.7 -70.6 -9.1 -10.2 36.8 -1.5 76 101 A D G < S+ 0 0 75 -3,-2.1 -1,-0.3 2,-0.0 2,-0.2 0.585 82.5 103.2 -83.3 -13.2 -8.4 34.2 0.6 77 102 A L < - 0 0 44 -3,-1.8 2,-0.2 -4,-0.4 4,-0.1 -0.494 49.7-171.9 -78.9 140.5 -5.1 35.0 -0.9 78 103 A V - 0 0 47 -2,-0.2 30,-0.3 2,-0.1 29,-0.1 -0.654 46.6 -49.6-114.3 177.8 -2.5 37.1 1.0 79 104 A D S S+ 0 0 120 -2,-0.2 28,-0.1 28,-0.1 -1,-0.1 -0.296 117.1 21.5 -56.2 125.0 0.8 38.6 -0.1 80 105 A Y + 0 0 125 27,-0.1 27,-2.7 26,-0.1 28,-0.6 0.949 62.1 156.6 81.2 88.7 3.1 36.0 -1.9 81 106 A S > + 0 0 6 25,-0.2 4,-2.4 26,-0.2 5,-0.2 -0.494 3.0 160.1-133.7 53.9 1.1 33.1 -3.3 82 107 A P T 4 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 23,-0.0 0.786 82.2 22.5 -60.8 -34.4 3.3 31.7 -6.0 83 108 A V T >4 S+ 0 0 36 2,-0.1 3,-1.8 -3,-0.1 4,-0.2 0.824 122.6 52.1 -92.2 -51.7 1.7 28.3 -6.1 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 7,-0.1 0.811 99.4 62.9 -64.8 -29.5 -1.8 28.9 -4.6 85 110 A E G >< S+ 0 0 115 -4,-2.4 3,-0.5 1,-0.3 -1,-0.3 0.736 99.0 60.1 -67.0 -15.1 -2.6 31.8 -6.9 86 111 A K G < S+ 0 0 156 -3,-1.8 -1,-0.3 -5,-0.2 3,-0.2 0.478 100.4 54.9 -85.1 -6.3 -2.4 29.3 -9.8 87 112 A H G <> + 0 0 45 -3,-1.6 4,-2.2 -4,-0.2 -15,-0.3 -0.052 57.9 120.1-128.2 34.0 -5.2 27.0 -8.4 88 113 A L T <4 S+ 0 0 60 -3,-0.5 -16,-0.2 1,-0.2 -1,-0.1 0.809 86.0 42.5 -67.6 -27.8 -8.2 29.2 -8.0 89 114 A A T 4 S+ 0 0 100 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.850 128.5 23.3 -82.6 -37.5 -10.1 26.9 -10.4 90 115 A D T 4 S- 0 0 81 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.505 94.1-140.5-114.4 -7.0 -9.0 23.5 -9.3 91 116 A G < - 0 0 2 -4,-2.2 2,-0.3 -19,-0.1 -20,-0.2 -0.084 17.2 -97.0 73.6 179.9 -7.9 23.8 -5.7 92 117 A M E -F 70 0C 2 -22,-2.0 -22,-3.1 -4,-0.1 2,-0.1 -0.994 27.4-114.1-137.4 145.4 -4.9 22.2 -4.0 93 118 A T E > -F 69 0C 30 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.384 32.2-111.4 -72.3 157.7 -4.6 19.1 -1.9 94 119 A V H > S+ 0 0 0 -26,-1.9 4,-2.2 -29,-0.4 5,-0.2 0.919 121.9 49.9 -53.3 -46.1 -3.6 19.4 1.8 95 120 A G H > S+ 0 0 11 -29,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.900 108.8 51.0 -62.5 -39.4 -0.3 17.8 0.9 96 121 A E H > S+ 0 0 90 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.860 108.0 54.2 -62.3 -38.2 0.3 20.2 -2.0 97 122 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.916 108.8 47.3 -62.3 -44.1 -0.4 23.1 0.4 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.887 112.1 50.3 -66.3 -36.9 2.2 21.8 2.8 99 124 A A H X S+ 0 0 26 -4,-2.2 4,-2.8 2,-0.2 5,-0.5 0.925 112.2 47.3 -64.1 -42.3 4.7 21.4 -0.0 100 125 A A H X S+ 0 0 3 -4,-2.6 6,-2.1 3,-0.2 4,-1.5 0.915 114.3 47.5 -66.1 -41.1 3.9 25.0 -1.3 101 126 A A H X S+ 0 0 0 -4,-2.7 4,-0.9 4,-0.2 -2,-0.2 0.944 122.9 31.9 -62.5 -49.3 4.3 26.4 2.3 102 127 A I H < S+ 0 0 0 -4,-2.6 108,-0.2 -5,-0.2 -2,-0.2 0.874 127.7 36.2 -80.4 -39.0 7.5 24.6 3.1 103 128 A T H < S+ 0 0 18 -4,-2.8 87,-2.5 -5,-0.3 88,-0.6 0.722 135.3 20.4 -91.8 -17.7 9.2 24.5 -0.3 104 129 A M H < S- 0 0 55 -4,-1.5 -3,-0.2 -5,-0.5 -2,-0.2 0.400 94.1-123.7-124.8 -5.6 8.1 27.8 -1.7 105 130 A S < - 0 0 18 -4,-0.9 2,-0.4 -5,-0.3 -4,-0.2 0.823 41.5-177.5 58.1 34.0 7.1 29.8 1.4 106 131 A D > - 0 0 0 -6,-2.1 4,-1.7 1,-0.2 -25,-0.2 -0.484 13.9-160.5 -66.4 116.0 3.6 30.3 -0.1 107 132 A N H > S+ 0 0 16 -27,-2.7 4,-2.0 -2,-0.4 34,-0.2 0.848 86.2 50.4 -73.4 -38.6 1.8 32.4 2.4 108 133 A S H > S+ 0 0 1 -28,-0.6 4,-2.7 -30,-0.3 -1,-0.2 0.892 108.4 54.4 -66.0 -40.0 -1.8 31.7 1.4 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.932 108.3 50.0 -55.3 -45.4 -1.0 28.0 1.5 110 135 A A H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 -2,-0.2 0.907 111.0 47.9 -60.2 -45.1 0.2 28.4 5.1 111 136 A N H X S+ 0 0 21 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.895 109.7 52.9 -64.9 -41.2 -3.0 30.3 6.1 112 137 A L H X S+ 0 0 27 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.938 113.3 43.7 -57.5 -46.6 -5.2 27.7 4.5 113 138 A L H X S+ 0 0 0 -4,-2.4 4,-0.8 1,-0.2 3,-0.3 0.893 108.6 58.0 -65.0 -39.5 -3.4 25.0 6.5 114 139 A L H ><>S+ 0 0 0 -4,-2.7 5,-3.0 1,-0.2 3,-1.0 0.894 101.9 56.4 -57.8 -37.8 -3.5 27.2 9.7 115 140 A A H ><5S+ 0 0 60 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.909 102.6 55.6 -60.2 -38.3 -7.3 27.2 9.3 116 141 A T H 3<5S+ 0 0 25 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.650 108.6 46.9 -71.7 -15.3 -7.3 23.4 9.3 117 142 A V T <<5S- 0 0 19 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.265 129.1 -87.2-111.6 14.6 -5.5 23.2 12.7 118 143 A G T <>5 - 0 0 53 -3,-1.4 4,-1.6 -4,-0.2 3,-0.3 0.688 66.7 -91.8 89.8 21.4 -7.5 25.8 14.6 119 144 A G H > S+ 0 0 9 0, 0.0 4,-2.4 0, 0.0 17,-0.4 0.889 143.0 52.4 -53.8 -40.1 -2.7 30.4 15.6 121 146 A A H > S+ 0 0 77 -3,-0.3 4,-2.3 1,-0.2 -2,-0.2 0.908 109.5 48.9 -64.3 -41.5 -4.4 29.3 18.8 122 147 A G H X S+ 0 0 20 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.879 111.8 48.0 -63.2 -42.1 -4.8 25.7 17.6 123 148 A L H X S+ 0 0 2 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.904 110.8 51.5 -67.8 -39.7 -1.2 25.5 16.5 124 149 A T H X S+ 0 0 25 -4,-2.4 4,-2.3 13,-0.3 -2,-0.2 0.912 108.8 51.7 -61.5 -43.3 -0.0 26.9 19.8 125 150 A A H X S+ 0 0 38 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.904 107.5 52.5 -59.0 -41.4 -2.2 24.2 21.6 126 151 A F H X S+ 0 0 26 -4,-2.1 4,-1.2 2,-0.2 -2,-0.2 0.928 107.3 52.6 -60.1 -44.5 -0.5 21.5 19.4 127 152 A L H ><>S+ 0 0 1 -4,-2.3 5,-2.7 1,-0.2 3,-0.8 0.943 109.0 49.0 -55.3 -47.8 2.9 22.9 20.5 128 153 A R H ><5S+ 0 0 87 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.893 107.1 57.1 -59.8 -38.1 1.9 22.6 24.2 129 154 A Q H 3<5S+ 0 0 147 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.729 107.2 47.3 -66.3 -23.8 0.7 19.0 23.5 130 155 A I T <<5S- 0 0 11 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.300 127.3 -99.2 -99.0 10.9 4.2 18.0 22.2 131 156 A G T < 5S+ 0 0 38 -3,-1.5 2,-0.8 1,-0.3 -3,-0.2 0.627 79.6 134.2 87.0 13.0 5.8 19.6 25.2 132 157 A D < + 0 0 7 -5,-2.7 -1,-0.3 -6,-0.2 -2,-0.2 -0.891 22.2 172.1 -94.4 106.4 6.9 23.0 23.8 133 158 A N S S+ 0 0 119 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.180 70.3 47.5 -96.2 11.0 5.8 25.5 26.4 134 159 A V S S+ 0 0 45 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.732 82.0 87.2-120.7 -50.2 7.5 28.5 24.9 135 160 A T - 0 0 0 22,-0.1 2,-0.4 -8,-0.1 21,-0.2 -0.328 55.6-177.9 -60.8 140.9 6.8 28.8 21.1 136 161 A R - 0 0 79 19,-2.5 2,-0.4 16,-0.1 19,-0.3 -0.996 22.2-159.6-144.9 137.2 3.7 30.7 20.3 137 162 A L + 0 0 4 -17,-0.4 -13,-0.3 -2,-0.4 -14,-0.1 -0.974 21.3 159.6-114.0 134.1 1.8 31.6 17.2 138 163 A D + 0 0 56 -2,-0.4 2,-0.2 1,-0.1 -17,-0.2 0.640 57.1 36.5-122.4 -31.3 -0.6 34.6 17.5 139 164 A R - 0 0 31 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.686 69.9-117.1-128.3 173.6 -1.2 35.9 14.0 140 165 A W > - 0 0 98 -2,-0.2 4,-2.1 1,-0.1 3,-0.3 -0.490 57.2 -37.6-101.7 172.8 -1.6 34.8 10.4 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.2 -62,-0.0 -0.610 120.1 9.1 -68.6 137.9 0.4 35.5 7.3 142 167 A T T >4 S+ 0 0 43 -2,-0.3 3,-1.9 -64,-0.1 -1,-0.3 -0.988 120.3 59.5-105.7 2.9 1.7 38.1 6.7 143 168 A E G >4 S+ 0 0 113 -3,-0.3 3,-1.9 1,-0.3 -2,-0.2 0.764 91.5 74.8 -59.5 -26.9 1.3 40.0 10.0 144 169 A L G 3< S+ 0 0 2 -4,-2.1 -100,-0.4 1,-0.3 3,-0.3 0.629 88.8 61.4 -62.8 -10.9 3.2 37.4 11.9 145 170 A N G < + 0 0 20 -3,-1.9 69,-2.2 -5,-0.2 -1,-0.3 0.341 69.6 106.4 -93.7 9.0 6.4 38.8 10.3 146 171 A E < - 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0 0 5 -2,-0.2 4,-2.9 -117,-0.2 5,-0.3 -0.927 27.5-115.8-120.1 157.6 13.5 30.4 21.1 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.928 117.6 48.6 -56.7 -42.6 16.4 28.6 19.4 159 184 A A H > S+ 0 0 25 -122,-2.6 4,-2.2 2,-0.2 5,-0.2 0.896 113.1 46.8 -63.2 -42.8 16.3 25.9 22.0 160 185 A S H > S+ 0 0 18 -123,-0.5 4,-2.9 2,-0.2 5,-0.2 0.949 113.5 47.2 -62.4 -50.9 12.5 25.4 21.8 161 186 A M H X S+ 0 0 3 -4,-2.9 4,-2.9 1,-0.2 5,-0.2 0.907 112.6 48.9 -62.9 -42.6 12.5 25.3 18.0 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.945 113.7 46.4 -62.7 -46.7 15.3 22.8 17.8 163 188 A A H X S+ 0 0 33 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.903 114.3 48.7 -59.8 -44.4 13.7 20.5 20.4 164 189 A T H X S+ 0 0 1 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.914 110.4 49.8 -64.2 -43.8 10.4 20.8 18.6 165 190 A L H X S+ 0 0 3 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.922 111.4 49.7 -60.4 -44.3 11.8 20.1 15.2 166 191 A R H X>S+ 0 0 72 -4,-2.4 4,-2.3 -5,-0.2 5,-0.6 0.907 109.6 51.7 -60.6 -43.3 13.6 17.0 16.6 167 192 A K H X5S+ 0 0 44 -4,-2.3 4,-1.5 1,-0.2 6,-0.6 0.924 112.4 45.7 -59.1 -44.7 10.3 15.8 18.2 168 193 A L H <5S+ 0 0 1 -4,-2.5 6,-0.3 1,-0.2 -1,-0.2 0.892 119.7 39.4 -66.5 -40.1 8.5 16.1 14.9 169 194 A L H <5S+ 0 0 14 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.766 134.7 7.6 -80.3 -29.6 11.2 14.4 12.9 170 195 A T H <5S+ 0 0 48 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.569 97.5 86.7-134.3 -14.5 12.3 11.6 15.2 171 196 A S S < - 0 0 45 -2,-0.3 4,-3.0 -119,-0.2 5,-0.2 -0.150 36.6-103.1 -62.6 164.0 4.0 8.0 12.2 176 201 A A H > S+ 0 0 49 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.936 123.7 47.8 -57.2 -46.5 7.0 6.7 10.2 177 202 A R H > S+ 0 0 195 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.895 112.0 49.6 -63.9 -39.0 5.4 7.9 7.0 178 203 A S H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.914 109.5 50.7 -66.6 -43.1 4.6 11.3 8.4 179 204 A Q H X S+ 0 0 32 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.912 111.9 49.0 -56.7 -43.8 8.1 11.8 9.8 180 205 A R H X S+ 0 0 181 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.867 110.7 50.5 -64.9 -39.0 9.5 10.8 6.3 181 206 A Q H X S+ 0 0 57 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.905 108.7 50.1 -64.5 -46.1 7.2 13.3 4.6 182 207 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.926 112.9 47.9 -60.2 -46.3 8.1 16.2 6.9 183 208 A L H X S+ 0 0 60 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.929 110.1 51.7 -57.7 -48.9 11.8 15.6 6.3 184 209 A Q H X S+ 0 0 88 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.897 105.1 55.8 -61.3 -39.1 11.3 15.3 2.5 185 210 A W H < S+ 0 0 12 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.928 110.2 45.7 -57.1 -43.7 9.4 18.6 2.4 186 211 A M H >< S+ 0 0 0 -4,-1.7 22,-2.0 1,-0.2 3,-1.4 0.894 110.4 53.0 -67.0 -38.3 12.4 20.3 4.0 187 212 A V H 3< S+ 0 0 35 -4,-2.4 -1,-0.2 20,-0.3 -2,-0.2 0.879 107.5 55.3 -58.2 -37.4 14.8 18.5 1.6 188 213 A D T 3< S+ 0 0 53 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.369 73.5 141.9 -81.7 5.2 12.7 19.9 -1.2 189 214 A D < - 0 0 0 -3,-1.4 -86,-0.2 19,-0.2 -85,-0.1 -0.236 27.0-176.2 -51.3 128.4 13.0 23.5 -0.2 190 215 A R S S+ 0 0 145 -87,-2.5 -1,-0.2 3,-0.2 -86,-0.1 0.547 71.0 67.8 -99.8 -15.1 13.3 25.6 -3.4 191 216 A V S S- 0 0 74 -88,-0.6 4,-0.1 1,-0.1 -87,-0.1 0.965 127.7 -8.7 -72.1 -52.7 13.8 29.0 -1.8 192 217 A A S > S+ 0 0 11 16,-0.1 4,-3.0 2,-0.1 5,-0.2 0.620 113.5 85.5-117.7 -25.5 17.2 28.5 -0.2 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.918 93.7 43.7 -50.7 -54.0 18.1 24.8 -0.6 194 219 A P H > S+ 0 0 64 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.906 115.5 49.5 -63.1 -39.1 19.6 24.9 -4.1 195 220 A L H > S+ 0 0 117 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.930 110.7 50.4 -62.9 -45.9 21.6 28.1 -3.3 196 221 A I H >X S+ 0 0 36 -4,-3.0 3,-1.2 1,-0.2 4,-0.9 0.938 109.1 51.2 -58.3 -46.1 22.9 26.5 -0.1 197 222 A R H >< S+ 0 0 102 -4,-2.8 3,-0.7 1,-0.3 -1,-0.2 0.885 102.1 61.3 -56.9 -37.6 24.0 23.4 -2.0 198 223 A S H 3< S+ 0 0 87 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.760 113.6 35.8 -63.7 -22.8 25.8 25.5 -4.6 199 224 A V H << S+ 0 0 109 -3,-1.2 -1,-0.2 -4,-0.9 -2,-0.2 0.406 97.3 96.1-111.3 1.3 28.1 26.9 -1.7 200 225 A L S << S- 0 0 30 -4,-0.9 3,-0.1 -3,-0.7 6,-0.0 -0.675 80.9-109.5 -88.4 144.1 28.4 23.7 0.4 201 226 A P > - 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