==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-JAN-00 1DY6 . COMPND 2 MOLECULE: CARBAPENEM-HYDROLYSING BETA-LACTAMASE SME-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR W.SOUGAKOFF,G.L'HERMITE,I.BILLY,V.GUILLET,T.NAAS,P.NORDMAN, . 534 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22206.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 370 69.3 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 . 77 14.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 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 . 15 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.4 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 2 0 0 0 0 4 2 4 2 3 1 0 0 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 . 1 4 0 2 0 1 1 2 2 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 . 3 1 0 2 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 24 A N >> 0 0 111 0, 0.0 3,-2.2 0, 0.0 4,-1.4 0.000 360.0 360.0 360.0 -88.5 -12.3 -28.2 13.8 2 25 A K H 3> + 0 0 66 1,-0.3 4,-0.8 2,-0.2 265,-0.1 0.539 360.0 56.1 -23.8 -21.9 -11.3 -26.4 17.1 3 26 A S H 3> S+ 0 0 55 2,-0.2 4,-2.1 3,-0.1 -1,-0.3 0.861 102.9 47.9 -83.9 -49.6 -11.8 -23.2 15.0 4 27 A D H <> S+ 0 0 99 -3,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.797 114.2 49.8 -63.9 -31.4 -15.4 -23.8 13.8 5 28 A A H X S+ 0 0 51 -4,-1.4 4,-2.5 2,-0.2 3,-0.4 0.933 109.5 50.5 -71.6 -46.6 -16.4 -24.6 17.4 6 29 A A H X S+ 0 0 1 -4,-0.8 4,-1.8 -5,-0.3 -2,-0.2 0.857 110.6 49.7 -58.7 -38.0 -14.7 -21.5 18.7 7 30 A A H X S+ 0 0 26 -4,-2.1 4,-1.9 2,-0.2 -1,-0.3 0.772 108.7 52.8 -71.8 -30.3 -16.6 -19.4 16.1 8 31 A K H X S+ 0 0 132 -4,-1.0 4,-2.1 -3,-0.4 -2,-0.2 0.924 109.6 49.3 -68.7 -46.3 -19.8 -21.0 17.1 9 32 A Q H X S+ 0 0 82 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.865 110.9 49.3 -60.2 -39.5 -19.1 -20.1 20.7 10 33 A I H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.896 108.0 54.1 -68.5 -40.1 -18.3 -16.5 19.7 11 34 A K H X S+ 0 0 88 -4,-1.9 4,-1.3 1,-0.2 -2,-0.2 0.902 109.8 47.7 -59.9 -40.6 -21.5 -16.2 17.7 12 35 A K H X S+ 0 0 132 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.905 107.7 56.5 -67.5 -39.6 -23.5 -17.3 20.8 13 36 A L H X S+ 0 0 28 -4,-1.9 4,-1.2 1,-0.2 -1,-0.2 0.839 108.1 46.3 -62.1 -36.5 -21.6 -14.9 22.9 14 37 A E H <>S+ 0 0 12 -4,-1.8 5,-2.5 2,-0.2 4,-0.4 0.764 111.2 52.5 -79.1 -24.4 -22.6 -11.9 20.7 15 38 A E H ><5S+ 0 0 117 -4,-1.3 3,-0.8 -3,-0.2 -2,-0.2 0.932 105.3 56.1 -70.9 -48.6 -26.3 -13.1 20.6 16 39 A D H 3<5S+ 0 0 119 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.820 119.4 29.3 -51.9 -44.1 -26.4 -13.3 24.4 17 40 A F T 3<5S- 0 0 23 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.386 107.2-123.4-100.9 3.9 -25.4 -9.7 25.0 18 41 A D T < 5S+ 0 0 106 -3,-0.8 226,-1.4 -4,-0.4 -3,-0.2 0.958 73.0 101.9 53.7 59.4 -26.9 -8.4 21.7 19 42 A G E > -A 235 0A 10 5,-2.8 4,-2.8 -2,-0.4 3,-1.4 -0.910 15.6-164.9 -96.5 100.4 0.1 -18.0 17.8 28 51 A T T 34 S+ 0 0 45 206,-1.8 -1,-0.1 -2,-0.9 207,-0.1 0.739 82.1 62.6 -63.8 -18.8 3.5 -16.5 16.9 29 52 A G T 34 S+ 0 0 54 205,-0.5 -1,-0.3 204,-0.2 206,-0.1 0.674 122.4 15.4 -80.0 -15.8 5.2 -19.8 17.4 30 53 A S T <4 S- 0 0 58 -3,-1.4 -2,-0.2 2,-0.2 -1,-0.1 0.544 94.3-120.0-130.5 -19.2 3.3 -21.6 14.7 31 54 A G < + 0 0 52 -4,-2.8 -3,-0.1 1,-0.3 2,-0.1 0.395 63.0 146.4 88.8 -5.8 1.6 -19.0 12.5 32 55 A N - 0 0 88 -5,-0.4 -5,-2.8 234,-0.1 -1,-0.3 -0.411 26.0-174.4 -64.5 141.8 -1.8 -20.4 13.4 33 56 A T E -B 26 0A 76 -7,-0.2 2,-0.3 -3,-0.1 -7,-0.2 -0.897 20.2-158.5-138.2 162.5 -4.5 -17.8 13.6 34 57 A F E +B 25 0A 6 -9,-1.9 -9,-2.5 -2,-0.3 2,-0.3 -0.978 16.4 176.1-143.4 130.8 -8.2 -17.5 14.5 35 59 A G E -B 24 0A 32 -2,-0.3 2,-0.4 -11,-0.2 -11,-0.2 -0.986 15.9-178.8-139.7 149.0 -10.5 -14.7 13.4 36 60 A Y E S-B 23 0A 32 -13,-2.2 -13,-2.9 -2,-0.3 4,-0.0 -0.945 88.8 -13.7-145.5 117.7 -14.2 -13.8 13.8 37 61 A R S > S+ 0 0 86 -2,-0.4 3,-1.3 -15,-0.2 124,-0.1 0.815 90.1 154.3 54.4 30.8 -15.4 -10.7 12.1 38 62 A S T 3 + 0 0 18 1,-0.3 123,-1.8 -15,-0.1 124,-0.4 0.655 65.9 45.4 -64.5 -21.5 -11.7 -9.9 11.8 39 63 A D T 3 S+ 0 0 102 120,-0.1 2,-0.3 121,-0.1 -1,-0.3 0.385 92.0 102.1-103.8 2.7 -12.0 -7.7 8.7 40 64 A E S < S- 0 0 68 -3,-1.3 2,-0.2 1,-0.1 121,-0.1 -0.632 76.6-112.9 -86.3 146.6 -15.0 -5.8 10.1 41 65 A R + 0 0 68 -2,-0.3 118,-0.2 118,-0.2 -2,-0.1 -0.522 34.2 178.8 -81.1 143.0 -14.4 -2.3 11.5 42 66 A F E -E 158 0B 0 116,-2.6 116,-1.5 -2,-0.2 200,-0.1 -0.981 39.9 -91.9-140.2 146.0 -14.8 -1.6 15.2 43 67 A P E -E 157 0B 17 0, 0.0 114,-0.3 0, 0.0 198,-0.2 -0.329 27.0-149.1 -59.4 141.4 -14.3 1.7 17.0 44 68 A L > + 0 0 0 112,-2.6 3,-1.8 102,-0.2 113,-0.1 0.853 27.0 176.2 -78.4 -35.2 -10.8 2.0 18.3 45 69 A a G > S- 0 0 0 111,-0.5 3,-0.7 101,-0.4 -1,-0.2 -0.406 70.5 -26.5 59.4-139.0 -11.8 4.1 21.3 46 70 A S G > S+ 0 0 10 1,-0.2 3,-1.6 2,-0.1 -1,-0.3 0.451 118.0 93.1 -86.0 4.4 -8.7 4.7 23.5 47 71 A S G X + 0 0 0 -3,-1.8 3,-1.9 1,-0.3 4,-0.4 0.777 69.6 74.1 -69.2 -19.8 -6.9 1.5 22.3 48 72 A F G X> S+ 0 0 0 -3,-0.7 4,-1.3 1,-0.3 3,-1.3 0.722 78.7 78.1 -63.8 -18.6 -5.1 3.5 19.6 49 73 A K H <> S+ 0 0 0 -3,-1.6 4,-1.6 1,-0.3 -1,-0.3 0.675 81.9 63.6 -63.9 -21.5 -3.0 4.9 22.4 50 74 A G H <> S+ 0 0 0 -3,-1.9 4,-0.8 1,-0.2 -1,-0.3 0.780 107.2 43.4 -72.3 -27.4 -0.9 1.7 22.5 51 75 A F H <> S+ 0 0 0 -3,-1.3 4,-2.2 -4,-0.4 -2,-0.2 0.720 107.2 60.0 -85.8 -26.7 0.2 2.6 19.0 52 76 A L H X S+ 0 0 0 -4,-1.3 4,-1.7 2,-0.2 -2,-0.2 0.892 103.3 52.0 -66.5 -40.9 0.7 6.2 19.8 53 77 A A H X S+ 0 0 0 -4,-1.6 4,-1.6 1,-0.2 -1,-0.2 0.893 110.0 49.2 -61.7 -40.2 3.3 5.2 22.4 54 78 A A H X S+ 0 0 0 -4,-0.8 4,-1.5 2,-0.2 -2,-0.2 0.893 106.8 54.6 -65.9 -43.3 5.1 3.1 19.7 55 79 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.873 108.3 50.1 -58.8 -37.9 5.1 6.0 17.2 56 80 A V H X S+ 0 0 0 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.886 107.8 52.8 -68.1 -39.6 6.8 8.1 19.9 57 81 A L H X S+ 0 0 0 -4,-1.6 4,-1.6 1,-0.2 -1,-0.2 0.761 107.2 53.4 -66.9 -26.0 9.4 5.4 20.5 58 82 A E H X S+ 0 0 30 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.894 107.1 49.4 -74.4 -42.1 10.1 5.3 16.7 59 83 A R H <>S+ 0 0 67 -4,-1.8 5,-2.3 1,-0.2 6,-1.2 0.859 112.1 50.5 -61.8 -36.1 10.7 9.1 16.7 60 84 A V H ><5S+ 0 0 24 -4,-1.8 3,-0.9 4,-0.2 -1,-0.2 0.872 109.7 50.0 -68.1 -38.1 13.0 8.4 19.6 61 85 A Q H 3<5S+ 0 0 60 -4,-1.6 -2,-0.2 1,-0.3 -1,-0.2 0.902 109.2 49.6 -66.8 -43.4 14.8 5.6 17.7 62 86 A Q T 3<5S- 0 0 85 -4,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.369 115.6-122.3 -77.1 5.1 15.3 7.9 14.6 63 87 A K T < 5S+ 0 0 184 -3,-0.9 -3,-0.2 2,-0.2 -2,-0.1 0.635 79.6 123.7 59.1 21.1 16.7 10.4 17.2 64 88 A K S - 0 0 89 -2,-0.3 3,-1.3 1,-0.1 29,-0.3 -0.872 10.7-144.3-100.5 133.2 14.6 12.6 23.1 67 91 A I T 3 S+ 0 0 37 -2,-0.5 29,-2.5 1,-0.3 30,-0.3 0.655 102.6 48.2 -68.1 -15.3 12.8 10.3 25.5 68 92 A N T 3 S+ 0 0 111 27,-0.2 -1,-0.3 26,-0.2 2,-0.1 0.348 79.8 124.2-106.1 2.4 14.0 12.5 28.4 69 93 A Q < - 0 0 59 -3,-1.3 26,-2.0 1,-0.1 2,-0.3 -0.448 66.6-114.8 -67.7 136.5 13.1 15.8 26.9 70 94 A K E -F 94 0C 129 24,-0.2 2,-0.6 -2,-0.1 24,-0.2 -0.548 23.6-157.7 -74.5 132.8 10.8 17.8 29.2 71 95 A V E -F 93 0C 2 22,-3.0 22,-1.9 -2,-0.3 2,-0.3 -0.956 11.8-166.3-115.5 110.2 7.3 18.5 28.0 72 96 A K + 0 0 90 -2,-0.6 18,-0.1 20,-0.2 17,-0.1 -0.759 27.2 153.4-100.0 145.4 5.7 21.5 29.7 73 97 A Y > + 0 0 5 16,-0.5 3,-1.9 -2,-0.3 -1,-0.1 -0.065 17.9 144.2-159.6 37.4 2.0 22.4 29.6 74 98 A E T 3 S+ 0 0 87 1,-0.3 15,-0.1 16,-0.1 16,-0.0 0.682 79.1 43.6 -59.6 -20.2 1.4 24.3 32.8 75 99 A S T 3 S+ 0 0 104 2,-0.1 2,-0.4 15,-0.0 -1,-0.3 0.332 91.3 112.7-107.2 6.2 -1.1 26.7 31.2 76 100 A R < - 0 0 42 -3,-1.9 2,-0.8 13,-0.1 -3,-0.1 -0.644 68.4-129.3 -87.4 132.6 -2.9 23.9 29.3 77 101 A D - 0 0 146 -2,-0.4 2,-0.3 1,-0.0 -2,-0.1 -0.688 33.7-134.8 -78.4 109.3 -6.5 23.0 30.1 78 102 A L - 0 0 38 -2,-0.8 3,-0.1 1,-0.1 4,-0.1 -0.521 14.5-117.3 -74.4 133.5 -6.3 19.2 30.5 79 103 A E - 0 0 43 -2,-0.3 30,-0.3 1,-0.2 29,-0.1 -0.062 47.2 -73.7 -60.0 163.2 -8.9 16.9 28.9 80 104 A Y S S+ 0 0 188 1,-0.2 28,-0.2 28,-0.1 -1,-0.2 -0.358 116.9 27.9 -60.7 139.3 -11.2 14.7 31.0 81 105 A H + 0 0 85 -3,-0.1 27,-2.8 1,-0.1 28,-0.3 0.995 69.1 139.5 67.3 70.6 -9.3 11.7 32.3 82 106 A S > + 0 0 5 25,-0.2 4,-2.1 26,-0.2 5,-0.3 -0.519 12.6 158.7-135.5 61.0 -5.7 12.9 32.6 83 107 A P H > S+ 0 0 42 0, 0.0 4,-0.7 0, 0.0 -1,-0.1 0.860 76.7 35.6 -57.4 -38.0 -4.8 11.3 36.0 84 108 A I H >> S+ 0 0 22 2,-0.2 4,-0.9 1,-0.1 3,-0.6 0.954 116.2 48.9 -83.5 -53.8 -1.1 11.5 35.3 85 109 A T H 34 S+ 0 0 0 1,-0.2 3,-0.3 2,-0.2 4,-0.2 0.805 108.5 55.3 -59.6 -29.1 -0.6 14.7 33.4 86 110 A T H >< S+ 0 0 78 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.879 105.1 52.7 -73.6 -30.8 -2.7 16.7 35.9 87 111 A K H << S+ 0 0 127 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.687 118.2 36.2 -75.5 -15.9 -0.5 15.6 38.8 88 112 A Y T 3X S+ 0 0 107 -4,-0.9 4,-2.6 -3,-0.3 3,-0.4 0.188 82.5 115.5-117.4 15.2 2.7 16.7 37.0 89 113 A K T <4 S+ 0 0 64 -3,-0.8 -16,-0.5 1,-0.2 -13,-0.1 0.780 76.4 48.4 -55.7 -34.5 1.1 19.8 35.4 90 114 A G T 4 S+ 0 0 64 -4,-0.2 -1,-0.2 1,-0.1 -16,-0.1 0.854 122.1 30.6 -77.7 -34.3 3.3 22.2 37.3 91 115 A S T 4 S- 0 0 76 -3,-0.4 -2,-0.2 1,-0.2 -1,-0.1 0.605 101.1-133.9-100.2 -13.3 6.6 20.6 36.6 92 116 A G < - 0 0 7 -4,-2.6 2,-0.3 -7,-0.2 -20,-0.2 -0.192 18.8-108.6 81.4 176.5 6.0 19.0 33.2 93 117 A M E -F 71 0C 8 -22,-1.9 -22,-3.0 -4,-0.1 2,-0.0 -0.976 25.0 -98.5-142.6 157.8 7.0 15.4 32.3 94 118 A T E > -F 70 0C 15 -2,-0.3 4,-2.3 -24,-0.2 -24,-0.2 -0.377 37.4-114.0 -73.0 156.6 9.5 13.7 30.1 95 119 A L H > S+ 0 0 0 -26,-2.0 4,-2.2 -29,-0.3 -27,-0.2 0.884 116.8 52.9 -56.8 -38.7 8.4 12.6 26.7 96 120 A G H > S+ 0 0 4 -29,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.928 109.0 45.7 -64.0 -48.8 8.9 9.0 27.8 97 121 A D H > S+ 0 0 93 -30,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.875 113.0 50.9 -63.2 -38.7 6.8 9.2 30.9 98 122 A M H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.928 109.4 50.6 -66.7 -41.8 4.0 11.1 29.1 99 123 A A H X S+ 0 0 0 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.879 113.3 44.5 -63.1 -40.6 3.9 8.4 26.3 100 124 A S H X S+ 0 0 14 -4,-2.0 4,-3.7 2,-0.2 5,-0.4 0.814 110.6 55.3 -73.5 -31.4 3.7 5.6 28.8 101 125 A A H X S+ 0 0 2 -4,-2.0 4,-2.3 1,-0.2 6,-1.5 0.932 105.0 53.7 -64.9 -42.2 1.1 7.5 30.8 102 126 A A H < S+ 0 0 0 -4,-2.6 4,-0.2 4,-0.2 -1,-0.2 0.867 119.8 34.1 -58.6 -36.6 -0.9 7.8 27.6 103 127 A L H < S+ 0 0 0 -4,-1.3 109,-0.2 3,-0.2 -2,-0.2 0.953 123.3 39.2 -84.1 -57.2 -0.7 4.0 27.3 104 128 A Q H < S+ 0 0 34 -4,-3.7 88,-1.7 1,-0.2 -3,-0.2 0.714 133.2 23.7 -69.3 -24.1 -0.8 2.7 30.9 105 129 A Y S < S- 0 0 92 -4,-2.3 -1,-0.2 -5,-0.4 -3,-0.2 0.359 96.9-125.0-122.3 2.1 -3.4 5.1 32.1 106 130 A S - 0 0 11 -5,-0.4 -4,-0.2 -6,-0.2 -3,-0.2 0.778 41.6-170.9 55.7 28.3 -5.1 6.0 28.9 107 131 A D > - 0 0 0 -6,-1.5 4,-1.7 1,-0.2 -25,-0.2 -0.300 16.2-161.2 -55.0 119.6 -4.3 9.6 29.9 108 132 A N H > S+ 0 0 5 -27,-2.8 4,-2.6 -28,-0.2 5,-0.2 0.819 87.8 53.4 -76.1 -33.0 -6.0 12.0 27.4 109 133 A G H > S+ 0 0 0 -30,-0.3 4,-2.5 -28,-0.3 5,-0.3 0.944 110.7 48.1 -66.2 -44.9 -3.9 15.0 28.1 110 134 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.937 113.5 49.1 -57.0 -49.1 -0.8 13.0 27.4 111 135 A T H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.951 114.9 40.6 -57.7 -57.7 -2.4 11.7 24.2 112 136 A N H X S+ 0 0 6 -4,-2.6 4,-1.7 2,-0.2 -1,-0.2 0.819 114.6 51.9 -65.2 -35.0 -3.5 15.0 22.8 113 137 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.2 5,-0.3 0.929 112.5 46.1 -66.3 -45.8 -0.4 16.9 23.7 114 138 A I H X>S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.3 5,-1.8 0.892 113.7 49.4 -63.6 -39.5 1.8 14.3 22.1 115 139 A M H <5S+ 0 0 0 -4,-2.3 6,-3.7 -5,-0.2 5,-0.5 0.813 114.7 43.8 -71.1 -31.0 -0.4 14.3 19.0 116 140 A E H <5S+ 0 0 88 -4,-1.7 -2,-0.2 4,-0.2 -1,-0.2 0.867 126.0 29.2 -82.7 -33.6 -0.4 18.0 18.6 117 141 A R H <5S+ 0 0 107 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.830 134.1 14.7 -95.9 -33.7 3.3 18.6 19.3 118 141BA F T <5S+ 0 0 32 -4,-2.3 -3,-0.2 -5,-0.3 -4,-0.1 0.751 122.4 41.3-115.9 -32.7 5.1 15.4 18.1 119 142 A L S - 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0 0 10 -4,-2.9 2,-0.3 -7,-0.2 -20,-0.2 -0.184 20.8-104.8 85.0 172.2 28.8 68.4 68.7 361 117 B M E -M 339 0F 14 -22,-2.1 -22,-3.2 -4,-0.1 2,-0.1 -0.951 25.9-102.5-135.2 156.3 29.8 64.8 67.9 362 118 B T E > -M 338 0F 30 -2,-0.3 4,-2.2 -24,-0.2 3,-0.3 -0.474 38.2-113.4 -74.2 153.3 32.9 63.2 66.3 363 119 B L H > S+ 0 0 0 -26,-2.4 4,-2.0 -29,-0.3 -27,-0.2 0.892 116.2 53.2 -52.1 -44.9 32.3 62.2 62.7 364 120 B G H > S+ 0 0 4 -29,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.858 109.5 46.5 -60.2 -41.3 32.6 58.5 63.6 365 121 B D H > S+ 0 0 91 -3,-0.3 4,-1.8 -30,-0.3 -1,-0.2 0.868 111.2 52.1 -70.0 -37.3 30.0 58.6 66.3 366 122 B M H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.864 111.1 48.0 -67.8 -34.0 27.6 60.6 64.1 367 123 B A H X S+ 0 0 0 -4,-2.0 4,-1.2 -5,-0.2 -2,-0.2 0.850 114.1 44.4 -74.6 -37.7 28.0 57.9 61.4 368 124 B S H X S+ 0 0 13 -4,-1.8 4,-3.5 2,-0.2 5,-0.3 0.780 110.7 56.2 -76.5 -27.0 27.5 55.0 63.7 369 125 B A H X S+ 0 0 4 -4,-1.8 4,-2.3 2,-0.2 6,-1.6 0.901 104.8 53.3 -68.2 -40.0 24.5 56.9 65.3 370 126 B A H < S+ 0 0 0 -4,-1.7 -2,-0.2 4,-0.2 -1,-0.2 0.861 119.7 33.3 -61.6 -39.0 23.1 57.1 61.8 371 127 B L H < S+ 0 0 0 -4,-1.2 109,-0.2 3,-0.1 -2,-0.2 0.941 123.9 41.6 -81.8 -53.2 23.4 53.3 61.4 372 128 B Q H < S+ 0 0 34 -4,-3.5 88,-1.7 1,-0.2 89,-0.2 0.700 132.8 20.0 -70.3 -26.4 22.8 52.1 65.0 373 129 B Y S < S- 0 0 91 -4,-2.3 -1,-0.2 -5,-0.3 3,-0.2 0.251 97.8-123.5-125.5 6.4 19.9 54.5 66.0 374 130 B S - 0 0 12 -5,-0.3 -4,-0.2 -6,-0.2 -3,-0.1 0.797 41.5-170.3 52.7 31.9 18.8 55.3 62.5 375 131 B D > - 0 0 0 -6,-1.6 4,-1.6 1,-0.2 -25,-0.2 -0.331 15.6-160.9 -56.9 120.6 19.4 59.0 63.5 376 132 B N H > S+ 0 0 7 -27,-2.4 4,-2.5 -28,-0.2 5,-0.2 0.818 88.3 53.0 -76.4 -32.9 18.0 61.3 60.8 377 133 B G H > S+ 0 0 0 -30,-0.3 4,-2.4 -28,-0.2 5,-0.2 0.910 110.5 48.0 -67.5 -42.1 19.9 64.4 61.8 378 134 B A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.924 113.5 50.2 -61.2 -44.3 23.2 62.4 61.7 379 135 B T H X S+ 0 0 0 -4,-1.6 4,-1.9 1,-0.2 -2,-0.2 0.916 115.1 39.5 -59.8 -52.9 22.1 61.1 58.3 380 136 B N H X S+ 0 0 6 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.820 114.1 53.4 -71.0 -34.7 21.2 64.4 56.7 381 137 B I H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 5,-0.3 0.923 112.5 45.1 -66.0 -43.5 24.1 66.3 58.3 382 138 B I H X>S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 5,-1.9 0.881 114.6 48.8 -67.7 -38.2 26.6 63.8 56.9 383 139 B M H <>S+ 0 0 0 -4,-1.9 6,-3.7 -5,-0.2 5,-0.6 0.908 115.2 43.0 -70.3 -38.4 24.9 63.8 53.5 384 140 B E H <5S+ 0 0 93 -4,-2.4 -2,-0.2 4,-0.2 -1,-0.2 0.838 125.7 32.4 -78.2 -27.4 24.8 67.6 53.2 385 141 B R H <5S+ 0 0 105 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.805 133.2 9.9 -99.8 -32.6 28.4 68.1 54.5 386 141BB F T <5S+ 0 0 48 -4,-2.4 -3,-0.2 -5,-0.3 -4,-0.1 0.739 123.1 43.7-120.9 -33.4 30.5 65.1 53.4 387 142 B L T < - 0 0 53 -5,-0.6 4,-2.0 -6,-0.3 3,-0.3 0.890 56.7 -83.6 78.6 38.3 27.2 65.2 48.5 389 144 B G H > S- 0 0 5 -6,-3.7 4,-2.1 2,-0.2 5,-0.2 -0.053 80.8 -34.1 64.1-165.1 23.6 64.5 49.3 390 145 B P H > S+ 0 0 13 0, 0.0 4,-2.5 0, 0.0 17,-0.4 0.812 139.5 55.6 -57.8 -36.0 21.4 61.6 47.8 391 146 B E H > S+ 0 0 137 -3,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.941 109.2 45.0 -64.6 -48.2 23.3 61.9 44.5 392 147 B G H X S+ 0 0 5 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.862 111.9 52.6 -64.6 -36.9 26.7 61.4 46.2 393 148 B M H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.943 111.0 47.4 -63.3 -45.3 25.3 58.5 48.2 394 149 B T H X S+ 0 0 22 -4,-2.5 4,-1.7 13,-0.3 -2,-0.2 0.805 108.4 55.8 -65.2 -30.8 24.1 57.0 45.0 395 150 B K H X S+ 0 0 131 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.867 103.4 55.0 -69.2 -38.0 27.5 57.6 43.4 396 151 B F H X S+ 0 0 4 -4,-1.9 4,-0.7 2,-0.2 -2,-0.2 0.893 107.9 48.4 -62.2 -40.5 29.1 55.7 46.2 397 152 B M H ><>S+ 0 0 0 -4,-1.5 5,-2.5 2,-0.2 3,-0.9 0.897 110.2 50.5 -68.8 -39.1 27.0 52.6 45.5 398 153 B R H ><5S+ 0 0 87 -4,-1.7 3,-2.0 1,-0.2 -1,-0.2 0.920 104.2 61.6 -62.0 -39.8 27.7 52.8 41.8 399 154 B S H 3<5S+ 0 0 76 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.719 104.3 47.2 -59.7 -25.2 31.4 53.0 42.8 400 155 B I T <<5S- 0 0 16 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.326 130.1 -90.0-100.0 8.8 31.1 49.5 44.5 401 156 B G T < 5S+ 0 0 47 -3,-2.0 2,-0.8 1,-0.2 -3,-0.2 0.573 83.1 135.3 97.4 11.3 29.3 47.9 41.6 402 157 B D < + 0 0 4 -5,-2.5 -1,-0.2 -6,-0.1 -2,-0.1 -0.833 17.0 164.6 -97.4 109.6 25.7 48.5 42.6 403 158 B N S S+ 0 0 115 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.420 71.7 58.7-102.7 -0.2 23.7 49.7 39.6 404 159 B E S S+ 0 0 84 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.847 79.4 95.3 -94.2 -43.7 20.3 49.2 41.2 405 160 B F + 0 0 0 -8,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.206 48.2 173.1 -53.3 134.9 20.6 51.4 44.3 406 161 B R B -L 425 0E 75 19,-1.7 19,-0.6 16,-0.1 2,-0.5 -0.966 15.5-176.6-151.3 125.1 19.1 54.9 44.0 407 162 B L + 0 0 4 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.999 15.0 158.4-122.3 122.9 18.6 57.5 46.5 408 163 B D + 0 0 68 -2,-0.5 2,-0.2 2,-0.1 -17,-0.1 0.638 57.4 48.1-114.9 -29.8 16.8 60.7 45.3 409 164 B R S S- 0 0 35 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.0 -0.670 72.8-117.2-117.1 168.6 15.4 62.2 48.4 410 165 B W > - 0 0 84 -2,-0.2 4,-2.0 1,-0.1 3,-0.4 -0.455 54.7 -49.9 -94.1 167.8 16.4 63.2 51.9 411 166 B E T 4 S+ 0 0 2 1,-0.3 -1,-0.1 2,-0.2 -64,-0.0 -0.635 119.8 11.4 -72.4 139.6 15.2 61.9 55.2 412 167 B L T >4 S+ 0 0 59 -2,-0.3 3,-1.7 71,-0.1 -1,-0.3 -0.965 119.1 62.7-106.1 10.8 12.3 61.8 55.9 413 168 B E G >4 S+ 0 0 118 -3,-0.4 3,-1.3 1,-0.3 -2,-0.2 0.759 92.2 70.4 -61.3 -29.5 10.7 62.5 52.5 414 169 B L G 3< S+ 0 0 1 -4,-2.0 3,-0.5 1,-0.2 -101,-0.4 0.540 84.2 73.9 -68.7 -3.1 12.3 59.3 51.1 415 170 B N G < + 0 0 18 -3,-1.7 -1,-0.2 -5,-0.2 -2,-0.1 0.413 57.3 104.9 -91.8 2.6 9.9 57.2 53.2 416 171 B T < - 0 0 53 -3,-1.3 -1,-0.2 1,-0.1 -2,-0.1 0.788 58.4-167.2 -54.3 -29.1 6.7 57.8 51.2 417 172 B A - 0 0 5 -3,-0.5 -1,-0.1 1,-0.2 -2,-0.1 0.824 11.2-178.3 40.8 47.4 7.0 54.3 49.9 418 173 B I > - 0 0 69 1,-0.1 3,-1.9 2,-0.0 -1,-0.2 -0.596 33.1-108.2 -75.8 126.6 4.4 54.9 47.2 419 174 B P T 3 S+ 0 0 85 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.323 103.2 18.9 -58.0 135.1 3.8 51.7 45.1 420 175 B G T 3 S+ 0 0 79 1,-0.3 2,-0.4 -111,-0.1 -2,-0.0 0.203 93.2 125.3 89.5 -18.2 5.3 51.9 41.6 421 176 B D < - 0 0 43 -3,-1.9 -1,-0.3 1,-0.1 -4,-0.0 -0.648 44.0-165.4 -78.6 129.4 7.6 54.8 42.6 422 177 B K > + 0 0 130 -2,-0.4 3,-0.7 -3,-0.1 -1,-0.1 0.557 51.3 112.7 -91.4 -9.4 11.2 54.0 41.8 423 178 B R T 3 S+ 0 0 93 1,-0.2 -6,-0.1 -16,-0.1 -16,-0.1 -0.378 85.4 7.1 -66.8 138.2 12.7 56.9 43.8 424 179 B D T 3 S+ 0 0 0 1,-0.2 -112,-2.4 -113,-0.1 -111,-0.5 0.915 103.5 124.4 57.0 49.5 14.8 55.7 46.9 425 180 B T E < +KL 311 406E 2 -3,-0.7 -19,-1.7 -19,-0.6 2,-0.2 -0.847 31.6 170.5-132.9 169.2 14.6 52.0 46.0 426 181 B S E -K 310 0E 0 -116,-1.8 -116,-2.7 -2,-0.3 -21,-0.1 -0.818 35.5 -99.4-157.0-173.0 16.9 49.1 45.4 427 182 B T > - 0 0 3 -2,-0.2 4,-2.4 -118,-0.2 5,-0.2 -0.897 26.9-116.2-120.5 154.9 16.4 45.4 45.0 428 183 B P H > S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 -136,-0.2 0.862 117.9 49.2 -55.6 -36.2 16.9 42.6 47.7 429 184 B K H > S+ 0 0 69 -123,-2.3 4,-2.5 2,-0.2 5,-0.2 0.898 109.2 50.7 -69.7 -43.8 19.7 41.2 45.6 430 185 B A H > S+ 0 0 6 -124,-0.4 4,-2.6 1,-0.2 5,-0.2 0.924 112.2 47.2 -60.0 -47.6 21.5 44.5 45.1 431 186 B V H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.896 111.9 50.5 -61.4 -43.9 21.4 45.2 48.8 432 187 B A H X S+ 0 0 0 -4,-1.9 4,-1.6 -5,-0.2 -2,-0.2 0.902 113.4 45.3 -62.3 -44.1 22.7 41.7 49.6 433 188 B N H X S+ 0 0 59 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.910 113.6 48.3 -66.7 -44.0 25.6 41.9 47.2 434 189 B S H X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.860 111.8 50.0 -64.9 -36.9 26.6 45.4 48.3 435 190 B L H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.4 0.836 110.6 51.5 -68.9 -34.8 26.5 44.4 52.0 436 191 B N H X>S+ 0 0 44 -4,-1.6 4,-2.0 -5,-0.2 5,-1.4 0.955 112.2 44.5 -66.5 -48.1 28.6 41.4 51.1 437 192 B K H <5S+ 0 0 65 -4,-2.6 6,-0.8 3,-0.2 4,-0.4 0.923 120.8 40.6 -61.9 -45.0 31.2 43.6 49.3 438 193 B L H <5S+ 0 0 0 -4,-2.6 6,-0.2 -5,-0.2 -2,-0.2 0.875 123.5 33.9 -74.1 -41.4 31.2 46.2 52.1 439 194 B A H <5S+ 0 0 0 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.793 140.7 10.5 -87.1 -30.5 31.1 44.0 55.2 440 195 B L T <5S+ 0 0 44 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.2 0.533 113.6 79.5-122.6 -17.3 33.1 41.0 54.1 441 196 B G S - 0 0 71 -2,-0.3 4,-3.0 1,-0.1 5,-0.3 -0.356 39.6 -94.8 -72.9 160.7 40.6 47.8 54.5 446 201 B A H > S+ 0 0 81 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.808 122.7 47.3 -43.7 -43.2 40.8 45.3 57.4 447 202 B K H > S+ 0 0 141 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.964 117.8 38.3 -67.5 -53.1 40.9 48.0 60.1 448 203 B V H > S+ 0 0 4 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.808 113.2 58.2 -68.7 -30.9 38.0 50.1 58.8 449 204 B K H X S+ 0 0 37 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.863 102.8 53.5 -67.0 -36.3 36.0 47.0 57.8 450 205 B A H X S+ 0 0 40 -4,-1.4 4,-2.4 -5,-0.3 -1,-0.2 0.907 108.4 50.1 -64.4 -41.1 36.2 45.7 61.4 451 206 B I H X S+ 0 0 40 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.939 110.4 49.2 -61.4 -49.5 34.8 49.0 62.6 452 207 B Y H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.896 110.4 51.9 -56.8 -44.0 31.9 48.8 60.1 453 208 B Q H X S+ 0 0 39 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.914 109.0 49.0 -60.2 -44.9 31.3 45.2 61.2 454 209 B N H X S+ 0 0 96 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.834 108.6 54.6 -65.6 -31.8 31.1 46.3 64.9 455 210 B W H < S+ 0 0 30 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.935 109.9 46.0 -66.0 -45.3 28.7 49.1 64.0 456 211 B L H >< S+ 0 0 0 -4,-2.1 22,-2.0 1,-0.2 3,-1.9 0.921 111.3 52.1 -62.4 -45.3 26.4 46.6 62.3 457 212 B K H 3< S+ 0 0 62 -4,-2.4 -1,-0.2 20,-0.3 -2,-0.2 0.789 107.0 55.0 -62.7 -28.4 26.6 44.2 65.2 458 213 B G T 3< S+ 0 0 31 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.292 74.4 136.5 -88.7 8.8 25.7 47.1 67.5 459 214 B N < - 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