==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-JAN-08 3C4O . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR K.A.REYNOLDS,M.S.HANES,J.M.THOMSON,A.J.ANTCZAK,J.M.BERGER, . 430 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16731.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 284 66.0 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 . 90 20.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 5 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 2 0 2 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 . 2 3 1 1 0 3 3 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 1 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 97 0, 0.0 2,-0.2 0, 0.0 257,-0.0 0.000 360.0 360.0 360.0 -55.3 75.4 -2.7 30.1 2 27 A P - 0 0 39 0, 0.0 260,-0.1 0, 0.0 259,-0.1 -0.538 360.0 -88.6 -58.2 159.0 77.0 -2.0 26.9 3 28 A Q > - 0 0 102 -2,-0.2 4,-2.9 1,-0.1 5,-0.3 -0.355 43.9-100.3 -65.7 156.9 75.4 1.3 26.0 4 29 A P H > S+ 0 0 15 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.892 123.5 43.9 -48.3 -51.0 72.1 1.0 24.1 5 30 A L H > S+ 0 0 65 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.851 113.3 52.4 -67.4 -33.0 73.7 1.7 20.6 6 31 A E H > S+ 0 0 99 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.929 110.2 48.5 -62.2 -46.4 76.7 -0.5 21.4 7 32 A Q H X S+ 0 0 28 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.895 109.4 53.0 -62.4 -40.7 74.3 -3.4 22.3 8 33 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 -5,-0.3 5,-0.2 0.927 108.8 48.4 -62.1 -43.3 72.3 -2.8 19.1 9 34 A K H X S+ 0 0 126 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.917 112.2 49.9 -63.8 -40.1 75.5 -3.1 17.0 10 35 A L H X S+ 0 0 79 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.924 111.7 48.9 -60.4 -44.7 76.4 -6.3 18.9 11 36 A S H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 6,-0.4 0.908 110.3 49.3 -64.6 -43.2 72.9 -7.7 18.3 12 37 A E H X>S+ 0 0 23 -4,-2.8 4,-1.8 1,-0.2 5,-0.8 0.922 113.1 48.3 -62.3 -41.6 72.9 -6.9 14.6 13 38 A S H <5S+ 0 0 98 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.910 115.7 43.2 -62.9 -43.3 76.3 -8.5 14.3 14 39 A Q H <5S+ 0 0 112 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.861 123.3 36.5 -73.3 -36.4 75.3 -11.6 16.2 15 40 A L H <5S- 0 0 7 -4,-2.8 228,-0.4 -5,-0.2 -1,-0.2 0.641 92.5-136.2 -86.1 -18.1 71.9 -11.9 14.4 16 41 A S T <5S+ 0 0 92 -4,-1.8 -3,-0.2 -5,-0.2 2,-0.2 0.843 70.7 120.3 51.6 35.3 72.9 -10.8 11.0 17 42 A G < - 0 0 4 -5,-0.8 2,-0.5 -6,-0.4 -1,-0.2 -0.503 69.8-106.8-117.0-175.8 69.7 -8.9 11.3 18 43 A R E -A 239 0A 104 221,-2.5 221,-2.0 -2,-0.2 2,-0.4 -0.980 28.7-162.6-118.3 125.7 68.4 -5.3 11.2 19 44 A V E -A 238 0A 0 -2,-0.5 2,-0.4 219,-0.2 219,-0.2 -0.854 3.4-166.1-105.8 141.0 67.3 -3.6 14.4 20 45 A G E +A 237 0A 0 217,-2.6 217,-2.8 -2,-0.4 2,-0.4 -0.995 16.7 172.3-123.5 133.4 65.2 -0.5 14.6 21 46 A M E +AB 236 35A 0 14,-2.7 14,-2.3 -2,-0.4 2,-0.4 -0.998 18.0 179.1-146.3 138.8 64.8 1.4 17.9 22 47 A I E -AB 235 34A 2 213,-1.9 213,-2.5 -2,-0.4 2,-0.5 -0.997 7.0-168.6-130.8 137.3 63.4 4.6 19.3 23 48 A E E -AB 234 33A 10 10,-2.5 9,-2.9 -2,-0.4 10,-1.6 -0.997 22.6-178.6-118.7 121.1 63.6 5.7 22.9 24 49 A M E -AB 233 31A 12 209,-2.8 209,-2.8 -2,-0.5 2,-0.4 -0.962 33.1-116.1-129.1 135.1 61.3 8.7 23.4 25 50 A D E > -A 232 0A 35 5,-2.8 4,-2.0 -2,-0.4 207,-0.2 -0.554 24.8-149.2 -65.7 125.0 60.4 11.0 26.3 26 51 A L T 4 S+ 0 0 21 205,-2.3 -1,-0.2 -2,-0.4 206,-0.1 0.931 90.4 44.1 -65.6 -45.4 56.7 10.4 26.9 27 52 A A T 4 S+ 0 0 84 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.951 127.8 24.1 -64.4 -52.7 55.9 13.9 28.2 28 53 A S T 4 S- 0 0 56 2,-0.1 -1,-0.2 1,-0.0 -2,-0.2 0.652 92.0-130.8 -93.1 -20.1 57.8 16.0 25.7 29 54 A G < + 0 0 17 -4,-2.0 -3,-0.1 1,-0.3 2,-0.1 0.476 53.0 153.9 78.3 1.6 58.0 13.7 22.7 30 55 A R - 0 0 190 -6,-0.1 -5,-2.8 1,-0.1 2,-0.6 -0.373 48.1-121.3 -64.7 139.4 61.7 14.3 22.4 31 56 A T E +B 24 0A 81 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.740 33.1 175.3 -83.6 121.3 63.7 11.5 20.8 32 57 A L E + 0 0 79 -9,-2.9 2,-0.3 -2,-0.6 -8,-0.2 0.818 67.0 8.8 -96.9 -40.0 66.4 10.4 23.3 33 58 A T E -B 23 0A 29 -10,-1.6 -10,-2.5 -29,-0.0 -1,-0.4 -0.992 69.3-179.7-142.9 142.0 68.0 7.5 21.4 34 59 A A E +B 22 0A 44 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -1.000 12.0 174.7-147.0 146.4 67.5 6.3 17.8 35 60 A W E S-B 21 0A 52 -14,-2.3 -14,-2.7 -2,-0.3 4,-0.1 -0.924 80.7 -17.4-154.1 125.3 68.7 3.6 15.5 36 61 A R S > S+ 0 0 64 -2,-0.3 3,-1.6 -16,-0.2 123,-0.1 0.847 83.4 159.4 44.6 39.5 67.5 2.9 11.9 37 62 A A T 3 + 0 0 16 1,-0.3 122,-2.4 121,-0.1 123,-0.4 0.663 66.2 46.4 -70.8 -16.3 64.5 5.0 13.1 38 63 A D T 3 S+ 0 0 138 120,-0.1 -1,-0.3 119,-0.1 2,-0.3 0.304 90.7 102.4-106.6 7.2 63.5 5.9 9.5 39 64 A E S < S- 0 0 61 -3,-1.6 2,-0.3 -4,-0.1 120,-0.1 -0.660 75.7-111.6 -88.8 148.2 63.7 2.4 8.1 40 65 A R + 0 0 91 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.572 35.1 178.0 -82.4 140.5 60.6 0.3 7.6 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.3 -2,-0.3 2,-0.1 -0.991 38.1-100.1-135.6 143.8 59.8 -2.8 9.7 42 67 A P E -E 155 0B 16 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.442 27.1-150.0 -60.3 132.3 56.8 -5.1 9.7 43 68 A M > + 0 0 3 111,-2.4 3,-1.9 1,-0.1 112,-0.1 0.837 24.9 176.5 -71.3 -35.1 54.5 -4.2 12.5 44 69 A M G > S- 0 0 1 110,-0.5 3,-1.8 100,-0.4 4,-0.2 -0.316 72.7 -16.2 52.8-144.8 53.1 -7.7 13.1 45 70 A S G > S+ 0 0 4 1,-0.3 3,-2.1 167,-0.2 4,-0.3 0.615 121.5 85.8 -67.4 -8.4 50.7 -7.6 16.1 46 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.3 1,-0.3 4,-0.6 0.787 76.5 71.2 -62.3 -21.7 52.1 -4.3 17.2 47 72 A F H <> S+ 0 0 2 -3,-1.8 4,-2.4 1,-0.2 3,-0.4 0.739 79.0 78.5 -61.9 -19.7 49.6 -2.7 14.8 48 73 A K H <> S+ 0 0 0 -3,-2.1 4,-2.3 1,-0.3 -1,-0.2 0.724 84.7 58.7 -69.6 -20.1 46.8 -3.8 17.2 49 74 A V H <> S+ 0 0 0 -3,-1.3 4,-1.7 -4,-0.3 -1,-0.3 0.922 109.5 44.5 -69.9 -42.2 47.4 -0.9 19.6 50 75 A V H X S+ 0 0 2 -4,-0.6 4,-2.2 -3,-0.4 -2,-0.2 0.922 111.9 54.7 -64.4 -44.3 46.7 1.4 16.7 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.939 110.6 42.8 -52.4 -53.4 43.7 -0.6 15.7 52 77 A a H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.787 108.6 60.5 -72.7 -22.1 42.1 -0.4 19.1 53 78 A G H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.917 106.3 46.8 -62.2 -44.1 43.0 3.3 19.3 54 79 A A H X S+ 0 0 3 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.881 111.0 52.2 -65.0 -39.1 40.9 3.7 16.2 55 80 A V H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.920 110.1 48.0 -61.2 -45.7 38.1 1.7 17.8 56 81 A L H X S+ 0 0 1 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.847 105.5 58.6 -65.8 -35.3 38.2 3.8 20.9 57 82 A A H X S+ 0 0 28 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.890 106.9 48.4 -59.5 -38.9 38.1 7.0 18.8 58 83 A R H <>S+ 0 0 72 -4,-1.6 5,-2.8 2,-0.2 6,-0.8 0.892 109.6 52.0 -68.4 -39.3 34.8 5.7 17.4 59 84 A V H ><5S+ 0 0 36 -4,-1.9 3,-1.3 4,-0.2 -2,-0.2 0.925 108.3 51.5 -60.0 -45.1 33.6 5.0 20.9 60 85 A D H 3<5S+ 0 0 60 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.858 109.9 50.0 -58.3 -36.8 34.5 8.6 21.9 61 86 A A T 3<5S- 0 0 67 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.491 117.0-114.3 -82.5 -4.9 32.5 9.8 18.9 62 87 A G T < 5S+ 0 0 52 -3,-1.3 -3,-0.2 -4,-0.5 -2,-0.1 0.650 89.7 112.0 78.7 16.6 29.5 7.7 19.9 63 88 A D S - 0 0 90 -2,-0.3 3,-1.8 1,-0.1 29,-0.4 -0.999 17.2-142.2-132.3 133.5 30.3 0.8 22.1 66 91 A L T 3 S+ 0 0 29 -2,-0.4 29,-2.8 1,-0.3 30,-0.4 0.783 105.6 57.4 -61.4 -25.4 32.8 -1.5 23.8 67 92 A E T 3 S+ 0 0 132 27,-0.2 -1,-0.3 26,-0.2 2,-0.2 0.515 78.4 117.8 -83.9 -5.1 29.8 -3.5 25.0 68 93 A R < - 0 0 94 -3,-1.8 26,-2.0 25,-0.1 2,-0.4 -0.456 63.2-132.1 -68.2 129.5 28.5 -4.1 21.5 69 94 A K E -F 93 0C 100 24,-0.2 2,-0.5 -2,-0.2 24,-0.3 -0.667 16.3-159.9 -88.3 132.4 28.5 -7.8 20.7 70 95 A I E -F 92 0C 19 22,-3.5 22,-2.2 -2,-0.4 2,-0.3 -0.943 4.5-158.5-111.0 129.9 29.9 -9.1 17.4 71 96 A H + 0 0 133 -2,-0.5 2,-0.2 20,-0.2 17,-0.1 -0.844 18.1 171.2-106.7 147.2 28.9 -12.4 16.1 72 97 A Y - 0 0 18 16,-0.5 2,-0.2 -2,-0.3 19,-0.1 -0.799 19.1-127.1-147.3-175.6 31.1 -14.4 13.6 73 98 A R > - 0 0 169 -2,-0.2 3,-2.1 1,-0.0 4,-0.4 -0.795 37.6 -91.7-137.4 170.5 31.6 -17.6 11.7 74 99 A Q G > S+ 0 0 28 1,-0.3 3,-1.8 -2,-0.2 -1,-0.0 0.843 119.4 65.1 -53.2 -36.9 34.1 -20.4 10.9 75 100 A Q G 3 S+ 0 0 94 1,-0.3 -1,-0.3 341,-0.0 339,-0.0 0.728 97.5 56.5 -61.5 -21.0 35.1 -18.5 7.8 76 101 A D G < S+ 0 0 50 -3,-2.1 2,-0.4 2,-0.0 -1,-0.3 0.558 84.5 103.2 -86.3 -10.2 36.4 -15.7 10.1 77 102 A L < + 0 0 4 -3,-1.8 2,-0.2 -4,-0.4 337,-0.0 -0.627 44.1 168.0 -85.4 127.5 38.8 -18.0 12.0 78 103 A V - 0 0 0 -2,-0.4 30,-0.3 1,-0.2 3,-0.2 -0.770 43.2 -63.6-126.9 174.2 42.5 -17.8 11.2 79 104 A D S S+ 0 0 10 -2,-0.2 28,-0.2 1,-0.2 -1,-0.2 -0.065 112.7 28.9 -56.9 158.6 45.7 -19.1 12.9 80 105 A Y S S+ 0 0 11 1,-0.1 27,-2.4 27,-0.1 -1,-0.2 0.901 77.9 129.9 56.2 51.2 46.7 -17.9 16.3 81 106 A S > + 0 0 0 25,-0.3 4,-1.9 -3,-0.2 5,-0.2 -0.465 15.8 154.9-129.1 61.1 43.2 -17.1 17.6 82 107 A P T 4 S+ 0 0 0 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.819 76.9 34.0 -63.6 -34.8 43.0 -18.8 21.0 83 108 A V T >> S+ 0 0 3 2,-0.1 4,-1.1 -3,-0.1 3,-0.8 0.928 117.1 48.7 -87.0 -51.2 40.3 -16.6 22.5 84 109 A S T 34 S+ 0 0 0 1,-0.3 3,-0.3 2,-0.2 7,-0.2 0.853 107.7 55.5 -61.9 -35.6 38.1 -15.7 19.5 85 110 A E T >< S+ 0 0 23 -4,-1.9 3,-0.8 1,-0.2 -1,-0.3 0.820 104.2 56.2 -67.3 -27.0 37.8 -19.4 18.3 86 111 A K T <4 S+ 0 0 46 -3,-0.8 3,-0.4 -4,-0.4 -1,-0.2 0.826 108.3 46.1 -71.5 -31.7 36.5 -20.3 21.8 87 112 A H T >X S+ 0 0 30 -4,-1.1 4,-3.0 -3,-0.3 3,-0.9 0.197 74.9 118.6 -98.2 16.4 33.6 -17.8 21.6 88 113 A L T <4 S+ 0 0 44 -3,-0.8 -16,-0.5 1,-0.3 -1,-0.2 0.865 78.5 44.3 -50.7 -43.1 32.5 -18.7 18.1 89 114 A A T 34 S+ 0 0 79 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.771 124.0 33.1 -75.4 -24.8 29.1 -19.8 19.3 90 115 A D T <4 S- 0 0 92 -3,-0.9 -2,-0.2 1,-0.2 -1,-0.2 0.640 98.3-134.4-109.2 -19.3 28.4 -16.9 21.6 91 116 A G < - 0 0 2 -4,-3.0 2,-0.3 -7,-0.2 -20,-0.2 -0.162 16.4-108.5 82.4 174.5 30.2 -13.9 20.0 92 117 A M E -F 70 0C 2 -22,-2.2 -22,-3.5 -4,-0.1 2,-0.1 -0.984 21.1-113.5-141.2 150.1 32.4 -11.3 21.7 93 118 A T E > -F 69 0C 24 -2,-0.3 4,-2.3 -24,-0.3 -24,-0.2 -0.436 33.2-110.8 -77.2 159.4 32.0 -7.7 22.6 94 119 A V H > S+ 0 0 0 -26,-2.0 4,-2.3 -29,-0.4 -27,-0.2 0.906 121.1 50.3 -54.3 -43.4 34.1 -5.0 20.9 95 120 A G H > S+ 0 0 13 -29,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.887 109.3 49.9 -64.0 -40.6 36.0 -4.5 24.2 96 121 A E H > S+ 0 0 92 -30,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.858 109.1 53.4 -66.2 -35.6 36.6 -8.2 24.7 97 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.917 109.2 47.6 -65.5 -44.6 37.9 -8.4 21.1 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.4 0.917 110.1 53.2 -62.5 -42.2 40.4 -5.6 21.8 99 124 A A H X S+ 0 0 26 -4,-2.3 4,-2.5 1,-0.2 5,-0.4 0.925 113.4 43.3 -57.0 -44.3 41.5 -7.3 25.1 100 125 A A H X S+ 0 0 2 -4,-2.1 6,-1.9 2,-0.2 4,-1.6 0.912 114.2 49.9 -69.7 -43.2 42.2 -10.5 23.1 101 126 A A H X S+ 0 0 0 -4,-2.8 4,-0.7 4,-0.3 -2,-0.2 0.928 120.9 34.2 -60.3 -47.0 43.9 -8.7 20.2 102 127 A I H < S+ 0 0 0 -4,-2.8 108,-0.3 -5,-0.2 -2,-0.2 0.952 125.3 36.3 -76.8 -50.0 46.2 -6.7 22.5 103 128 A T H < S+ 0 0 10 -4,-2.5 87,-2.2 -5,-0.4 88,-0.5 0.749 134.8 20.9 -80.5 -22.4 46.9 -9.1 25.4 104 129 A M H < S- 0 0 1 -4,-1.6 -1,-0.2 -5,-0.4 -3,-0.2 0.302 96.3-120.3-127.1 4.0 47.0 -12.4 23.5 105 130 A S < - 0 0 4 -4,-0.7 2,-0.5 1,-0.2 -4,-0.3 0.860 41.9-173.5 52.5 38.7 47.7 -11.3 19.9 106 131 A D > - 0 0 0 -6,-1.9 4,-1.6 1,-0.2 -25,-0.3 -0.503 10.7-161.7 -68.6 116.9 44.5 -12.9 18.9 107 132 A N H > S+ 0 0 7 -27,-2.4 4,-2.2 -2,-0.5 34,-0.2 0.914 84.6 46.7 -70.8 -48.2 44.4 -12.7 15.1 108 133 A S H > S+ 0 0 1 -30,-0.3 4,-2.4 2,-0.2 5,-0.2 0.887 109.7 56.5 -64.3 -36.5 40.7 -13.3 14.3 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.939 108.2 48.0 -55.8 -47.4 39.8 -10.8 17.0 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 -2,-0.2 0.900 110.0 51.8 -62.0 -41.4 41.9 -8.2 15.2 111 136 A N H X S+ 0 0 22 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.888 109.1 50.0 -63.2 -39.4 40.3 -9.1 11.9 112 137 A L H X S+ 0 0 19 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.929 113.8 45.6 -64.4 -43.8 36.8 -8.6 13.3 113 138 A L H >X S+ 0 0 0 -4,-2.3 3,-0.8 1,-0.2 4,-0.8 0.881 106.7 59.4 -64.3 -40.7 37.9 -5.2 14.8 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.8 1,-0.3 3,-1.1 0.893 99.8 57.3 -56.6 -39.9 39.5 -4.2 11.5 115 140 A A H ><5S+ 0 0 64 -4,-1.7 3,-1.0 1,-0.2 -1,-0.3 0.824 100.3 58.2 -61.4 -30.4 36.2 -4.6 9.7 116 141 A T H <<5S+ 0 0 26 -3,-0.8 -1,-0.2 -4,-0.8 -2,-0.2 0.708 108.5 44.9 -74.0 -19.4 34.6 -2.1 12.1 117 142 A V T <<5S- 0 0 22 -3,-1.1 -1,-0.2 -4,-0.8 -2,-0.2 0.198 130.0 -86.4-110.0 14.4 37.1 0.6 11.1 118 143 A G T <>5 - 0 0 53 -3,-1.0 4,-1.5 -4,-0.2 3,-0.3 0.692 67.9 -90.3 92.2 20.8 37.0 0.1 7.3 119 144 A G H > S+ 0 0 10 0, 0.0 4,-2.3 0, 0.0 17,-0.4 0.883 143.2 51.4 -54.0 -40.5 43.4 -2.0 6.5 121 146 A A H > S+ 0 0 77 -3,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.898 109.9 49.8 -64.6 -40.2 42.6 0.9 4.3 122 147 A G H X S+ 0 0 19 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.898 111.0 48.2 -64.0 -42.8 40.4 2.4 7.0 123 148 A L H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.896 111.0 51.2 -65.6 -39.3 43.0 2.0 9.6 124 149 A T H X S+ 0 0 23 -4,-2.3 4,-2.4 13,-0.3 -2,-0.2 0.888 107.7 53.1 -64.6 -38.0 45.6 3.6 7.4 125 150 A A H X S+ 0 0 57 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.895 106.9 52.5 -62.4 -40.3 43.2 6.5 6.8 126 151 A F H X S+ 0 0 19 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.918 107.8 51.9 -59.9 -44.9 42.9 6.9 10.6 127 152 A L H <>S+ 0 0 3 -4,-2.2 5,-2.6 1,-0.2 3,-0.3 0.932 109.7 48.1 -57.8 -46.9 46.7 7.0 10.8 128 153 A R H ><5S+ 0 0 86 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.902 107.8 57.7 -60.9 -38.1 46.9 9.8 8.2 129 154 A Q H 3<5S+ 0 0 152 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.849 106.5 47.2 -60.0 -37.4 44.2 11.6 10.1 130 155 A I T 3<5S- 0 0 8 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.350 127.9 -96.3 -91.1 8.1 46.3 11.7 13.3 131 156 A G T < 5S+ 0 0 39 -3,-1.4 2,-0.8 -4,-0.3 -3,-0.2 0.589 82.1 131.5 94.2 11.5 49.3 12.9 11.3 132 157 A D < + 0 0 5 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.1 -0.864 21.8 169.8 -95.3 106.6 51.2 9.6 10.7 133 158 A N S S+ 0 0 119 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.253 70.7 50.3 -99.3 12.9 52.0 9.7 7.0 134 159 A V S S+ 0 0 42 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.777 82.8 84.2-116.9 -52.1 54.3 6.6 7.2 135 160 A T - 0 0 0 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.305 56.8-179.8 -62.0 139.6 52.7 3.7 9.0 136 161 A R - 0 0 73 19,-2.3 2,-0.5 16,-0.1 19,-0.3 -0.997 24.5-159.6-146.3 136.1 50.5 1.6 6.7 137 162 A L + 0 0 4 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.985 22.0 160.0-112.5 129.4 48.3 -1.5 7.0 138 163 A D + 0 0 60 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.671 56.7 36.2-117.3 -31.5 47.6 -3.2 3.7 139 164 A R S S- 0 0 29 -19,-0.1 2,-0.1 -20,-0.1 -1,-0.1 -0.719 70.2-119.1-125.5 171.3 46.5 -6.8 4.6 140 165 A W > - 0 0 104 -2,-0.2 4,-1.9 1,-0.1 2,-0.3 -0.420 56.5 -40.1 -96.3 176.0 44.6 -8.7 7.2 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.2 0, 0.0 -0.647 119.4 17.6 -69.9 138.8 45.7 -11.5 9.5 142 167 A T T >4 S+ 0 0 28 -2,-0.3 3,-1.9 -64,-0.1 -1,-0.3 -0.999 119.7 55.2-103.5 -3.7 47.5 -13.6 8.8 143 168 A E G >4 S+ 0 0 70 1,-0.3 3,-2.2 -3,-0.2 4,-0.2 0.778 92.0 74.8 -58.9 -28.5 49.2 -12.3 5.7 144 169 A L G 3< S+ 0 0 1 -4,-1.9 -100,-0.4 1,-0.3 3,-0.3 0.646 90.7 58.8 -62.8 -12.9 50.3 -9.1 7.3 145 170 A N G < S+ 0 0 6 -3,-1.9 69,-2.6 1,-0.2 -1,-0.3 0.330 72.5 104.4 -93.8 6.7 53.1 -11.1 9.2 146 171 A E < - 0 0 44 -3,-2.2 -1,-0.2 67,-0.2 -2,-0.1 0.821 59.2-166.0 -61.7 -36.0 54.7 -12.4 5.9 147 172 A A - 0 0 16 -3,-0.3 93,-0.2 -4,-0.2 70,-0.1 0.865 8.0-174.1 52.3 46.2 57.6 -9.9 6.3 148 173 A L > - 0 0 56 1,-0.1 3,-2.1 2,-0.1 -1,-0.2 -0.517 39.3 -92.0 -67.6 139.9 59.0 -10.3 2.7 149 174 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.294 108.1 4.5 -58.7 130.0 62.3 -8.4 2.4 150 175 A G T 3 S+ 0 0 89 1,-0.2 2,-0.5 -110,-0.1 -2,-0.1 0.456 90.8 142.6 76.2 0.7 61.7 -4.9 1.1 151 176 A D < - 0 0 37 -3,-2.1 -1,-0.2 1,-0.2 -4,-0.0 -0.646 36.8-163.9 -77.1 119.6 57.9 -5.2 1.2 152 177 A A > + 0 0 32 -2,-0.5 3,-1.1 -3,-0.1 -1,-0.2 0.649 53.1 114.5 -78.4 -15.0 56.4 -1.9 2.4 153 178 A R T 3 S+ 0 0 90 1,-0.2 -6,-0.1 -16,-0.1 -16,-0.1 -0.297 85.2 2.4 -58.9 136.3 53.1 -3.5 3.1 154 179 A D T 3 S+ 0 0 2 1,-0.2 -111,-2.4 -112,-0.1 -110,-0.5 0.816 101.8 134.2 61.0 36.8 52.1 -3.5 6.8 155 180 A T E < -E 42 0B 2 -3,-1.1 -19,-2.3 -19,-0.3 2,-0.3 -0.731 32.7-179.1-114.7 161.8 55.1 -1.6 8.0 156 181 A T E -E 41 0B 0 -115,-2.3 -115,-2.5 -2,-0.3 3,-0.1 -0.789 25.9-121.0-134.5-176.7 55.9 1.3 10.3 157 182 A T > - 0 0 6 -2,-0.3 4,-3.0 -117,-0.2 5,-0.3 -0.941 26.5-115.9-122.4 153.5 59.2 3.0 11.2 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.913 117.2 49.9 -53.5 -41.9 60.5 3.2 14.8 159 184 A A H > S+ 0 0 29 -122,-2.4 4,-2.1 2,-0.2 5,-0.2 0.920 113.7 43.8 -61.8 -46.3 60.1 7.0 14.6 160 185 A S H > S+ 0 0 20 -123,-0.4 4,-2.6 2,-0.2 5,-0.2 0.918 113.4 50.1 -67.8 -43.3 56.6 6.9 13.3 161 186 A M H X S+ 0 0 0 -4,-3.0 4,-2.6 2,-0.2 5,-0.2 0.917 110.7 50.0 -62.5 -42.8 55.4 4.2 15.7 162 187 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.3 -1,-0.2 0.950 112.8 46.2 -60.6 -49.1 56.8 6.0 18.7 163 188 A A H X S+ 0 0 34 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.908 113.5 49.4 -58.4 -44.4 55.1 9.3 17.7 164 189 A T H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.890 108.9 51.7 -65.9 -40.1 51.8 7.6 17.0 165 190 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.930 110.5 49.3 -60.3 -44.6 51.8 5.7 20.3 166 191 A R H X>S+ 0 0 75 -4,-2.2 4,-2.1 1,-0.2 5,-0.7 0.921 111.3 49.9 -61.0 -44.0 52.4 9.0 22.1 167 192 A K H X5S+ 0 0 42 -4,-2.4 4,-1.2 1,-0.2 6,-0.7 0.921 113.5 45.2 -58.4 -46.7 49.5 10.6 20.2 168 193 A L H <5S+ 0 0 2 -4,-2.6 -2,-0.2 1,-0.2 6,-0.2 0.886 121.5 35.7 -67.6 -38.7 47.1 7.8 21.0 169 194 A L H <5S+ 0 0 13 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.682 134.3 11.6 -94.2 -19.0 48.0 7.5 24.7 170 195 A T H <5S+ 0 0 54 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.1 0.549 99.7 82.8-136.2 -12.4 48.6 11.1 25.8 171 196 A S S < - 0 0 44 -2,-0.3 4,-2.7 -119,-0.2 5,-0.2 -0.203 34.9-108.1 -61.3 160.5 39.2 10.8 25.7 176 201 A A H > S+ 0 0 53 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.896 122.5 51.9 -57.1 -40.7 40.9 10.3 29.1 177 202 A R H > S+ 0 0 177 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.898 110.7 46.9 -64.5 -41.8 38.8 7.2 29.6 178 203 A S H > S+ 0 0 5 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.894 110.5 52.1 -68.0 -40.3 39.9 5.8 26.2 179 204 A Q H X S+ 0 0 28 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.926 111.0 48.3 -60.7 -43.9 43.5 6.6 26.9 180 205 A R H X S+ 0 0 156 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.893 112.4 49.2 -62.7 -39.3 43.3 4.8 30.3 181 206 A Q H X S+ 0 0 61 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.914 111.1 47.7 -68.7 -43.6 41.6 1.8 28.6 182 207 A L H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.929 114.3 47.6 -63.3 -44.2 44.2 1.4 25.8 183 208 A L H X S+ 0 0 48 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.908 109.4 54.4 -62.5 -40.6 47.0 1.7 28.4 184 209 A Q H X S+ 0 0 92 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.913 104.8 52.7 -62.4 -43.0 45.3 -0.9 30.6 185 210 A W H < S+ 0 0 15 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.915 111.6 47.5 -57.7 -41.2 45.1 -3.4 27.8 186 211 A M H >< S+ 0 0 0 -4,-1.7 22,-1.9 1,-0.2 3,-1.4 0.881 108.3 53.8 -68.8 -39.1 48.8 -2.9 27.2 187 212 A V H 3< S+ 0 0 39 -4,-2.5 -1,-0.2 20,-0.3 -2,-0.2 0.909 108.1 52.1 -57.0 -40.0 49.5 -3.3 31.0 188 213 A D T 3< S+ 0 0 81 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.303 77.5 143.7 -85.0 8.8 47.7 -6.6 30.9 189 214 A D < - 0 0 8 -3,-1.4 -86,-0.2 19,-0.2 -85,-0.1 -0.234 29.8-170.6 -47.9 130.0 49.7 -7.9 28.0 190 215 A R S S+ 0 0 90 -87,-2.2 3,-0.3 1,-0.1 -1,-0.1 0.582 72.1 54.1-104.1 -11.2 50.2 -11.7 28.5 191 216 A V S S+ 0 0 6 -88,-0.5 -1,-0.1 1,-0.2 -87,-0.1 0.258 83.1 83.6-111.3 12.7 52.7 -12.7 25.9 192 217 A A > > + 0 0 0 1,-0.2 3,-1.7 -89,-0.1 5,-0.7 0.290 51.6 113.4-104.7 10.7 55.6 -10.3 26.5 193 218 A G T 3 5S+ 0 0 40 -3,-0.3 5,-0.3 1,-0.3 -1,-0.2 0.843 74.9 50.2 -47.9 -47.9 57.4 -12.2 29.3 194 219 A P T 3 5S+ 0 0 53 0, 0.0 -1,-0.3 0, 0.0 59,-0.2 0.516 109.9 55.9 -75.4 -4.1 60.6 -13.0 27.4 195 220 A L T X 5S- 0 0 0 -3,-1.7 3,-1.1 57,-0.1 4,-0.4 0.461 122.3 -23.4-102.2-124.3 61.1 -9.4 26.2 196 221 A I G >>5S+ 0 0 2 1,-0.3 3,-1.7 2,-0.2 4,-0.5 0.868 130.1 63.4 -61.5 -34.5 61.4 -6.2 28.2 197 222 A R G >4 - 0 0 46 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.267 35.1 -88.1 -67.1 153.2 63.6 -3.9 37.6 202 227 A A T 3 S+ 0 0 104 1,-0.2 3,-0.1 24,-0.0 0, 0.0 -0.311 114.1 29.2 -54.7 138.0 61.2 -4.4 40.5 203 228 A G T 3 S+ 0 0 57 1,-0.3 25,-1.7 -3,-0.1 -1,-0.2 0.355 91.3 124.1 92.8 -4.6 59.0 -1.4 41.1 204 229 A W < - 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0 0 111 -2,-0.3 3,-1.7 1,-0.0 54,-0.3 -0.881 26.7 -96.4-128.3 151.2 38.9 -37.6 25.7 280 14 B F T 3 S+ 0 0 55 -2,-0.3 54,-0.2 1,-0.2 3,-0.1 -0.378 111.8 38.8 -54.9 141.2 35.4 -36.4 25.1 281 15 B G T 3 S+ 0 0 19 52,-2.1 -1,-0.2 1,-0.3 2,-0.1 0.317 86.8 130.4 95.0 -8.2 33.3 -37.2 28.1 282 16 B M < - 0 0 20 -3,-1.7 51,-2.1 51,-0.1 -1,-0.3 -0.426 55.7-120.3 -77.3 153.7 36.0 -36.4 30.7 283 17 B T > - 0 0 31 49,-0.2 4,-2.0 -2,-0.1 5,-0.2 -0.423 29.5-103.6 -82.9 166.7 35.5 -34.2 33.7 284 18 B R H > S+ 0 0 37 45,-0.5 4,-2.6 47,-0.4 5,-0.2 0.916 122.7 51.9 -54.2 -46.3 37.4 -31.0 34.4 285 19 B Q H > S+ 0 0 111 44,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.876 107.1 52.9 -62.8 -36.8 39.5 -32.8 37.0 286 20 B Q H > S+ 0 0 85 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.906 110.5 47.8 -62.9 -42.6 40.4 -35.6 34.6 287 21 B V H X S+ 0 0 0 -4,-2.0 4,-3.0 1,-0.2 5,-0.3 0.943 112.2 48.6 -62.4 -49.0 41.6 -33.0 32.0 288 22 B L H X S+ 0 0 42 -4,-2.6 4,-2.5 1,-0.2 5,-0.3 0.878 108.0 55.2 -60.8 -39.2 43.6 -31.1 34.6 289 23 B D H < S+ 0 0 113 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.882 115.4 37.8 -63.5 -39.4 45.2 -34.3 35.9 290 24 B I H < S+ 0 0 29 -4,-1.6 -2,-0.2 -3,-0.2 -1,-0.2 0.924 120.8 44.0 -76.4 -46.8 46.5 -35.3 32.4 291 25 B A H < S- 0 0 0 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.860 114.1-110.2 -67.9 -36.1 47.4 -31.8 31.2 292 26 B G >< - 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