==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-AUG-08 3E2L . COMPND 2 MOLECULE: CARBAPENEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR M.S.HANES,K.M.JUDE,J.M.BERGER,J.F.KIRSCH,R.A.BONOMO, . 841 7 6 5 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32102.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 555 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 180 21.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 18 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 207 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 1 2 4 0 4 1 4 3 5 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 6 2 2 0 6 6 4 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 2 0 2 0 0 0 2 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 30 A A > 0 0 87 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -59.1 17.3 5.5 -2.0 2 31 A E H > + 0 0 174 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.866 360.0 52.7 -54.1 -41.1 17.3 4.6 1.8 3 32 A P H > S+ 0 0 62 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.927 108.1 50.3 -64.7 -41.9 13.5 3.9 1.5 4 33 A F H > S+ 0 0 10 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.915 109.8 50.8 -60.3 -42.6 14.1 1.5 -1.4 5 34 A A H X S+ 0 0 41 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.891 111.4 47.4 -62.7 -41.8 16.8 -0.4 0.6 6 35 A K H X S+ 0 0 164 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.910 112.2 50.2 -62.6 -44.4 14.5 -0.7 3.6 7 36 A L H X S+ 0 0 28 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.929 111.5 46.9 -63.1 -44.2 11.6 -1.9 1.5 8 37 A E H X>S+ 0 0 14 -4,-2.6 4,-1.8 1,-0.2 5,-1.8 0.872 109.7 54.7 -71.1 -30.3 13.7 -4.5 -0.3 9 38 A Q H <5S+ 0 0 165 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.908 109.7 46.3 -63.9 -44.4 15.1 -5.7 3.0 10 39 A D H <5S+ 0 0 136 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.916 112.2 51.4 -61.6 -44.2 11.6 -6.3 4.4 11 40 A F H <5S- 0 0 31 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.844 108.1-129.3 -58.8 -35.7 10.7 -8.0 1.2 12 41 A G T <5S+ 0 0 38 -4,-1.8 -3,-0.2 1,-0.3 2,-0.2 0.707 76.2 51.7 86.5 25.4 13.7 -10.3 1.5 13 42 A G S -A 228 0A 4 5,-2.7 4,-2.3 -2,-0.4 207,-0.2 -0.862 12.9-159.0 -87.9 111.8 8.5 12.4 -15.6 22 51 A T T 4 S+ 0 0 56 205,-2.3 -1,-0.1 -2,-0.8 206,-0.1 0.645 87.5 53.1 -72.8 -11.1 8.1 13.2 -19.4 23 52 A G T 4 S+ 0 0 53 204,-0.3 -1,-0.2 203,-0.2 205,-0.1 0.928 123.8 19.7 -83.4 -53.8 7.2 16.8 -18.5 24 53 A S T 4 S- 0 0 82 2,-0.1 -2,-0.2 202,-0.1 3,-0.1 0.658 94.8-126.3 -91.6 -19.4 10.2 17.8 -16.3 25 54 A G < + 0 0 56 -4,-2.3 -3,-0.1 1,-0.3 -1,-0.0 0.426 59.4 147.6 80.8 -0.7 12.7 15.2 -17.4 26 55 A A - 0 0 43 -5,-0.2 -5,-2.7 233,-0.1 2,-0.3 -0.296 26.8-167.0 -64.4 152.8 13.2 14.2 -13.8 27 56 A T E -B 20 0A 71 -7,-0.2 2,-0.4 231,-0.1 -7,-0.2 -0.942 20.2-150.7-138.5 161.0 13.9 10.5 -13.0 28 57 A V E -B 19 0A 18 -9,-2.2 -9,-2.4 -2,-0.3 2,-0.4 -0.996 21.9-176.6-129.7 138.3 14.0 8.1 -10.1 29 59 A S E +B 18 0A 67 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.991 16.4 163.1-144.5 123.6 16.4 5.2 -10.3 30 60 A Y E S-B 17 0A 37 -13,-2.7 -13,-2.9 -2,-0.4 -2,-0.0 -0.928 86.7 -22.2-142.5 118.4 17.1 2.2 -8.0 31 61 A R S > S+ 0 0 87 -2,-0.3 3,-1.2 -15,-0.2 123,-0.1 0.828 89.1 153.1 49.3 34.8 18.9 -0.9 -9.3 32 62 A A T 3 + 0 0 3 1,-0.3 122,-2.2 -15,-0.2 123,-0.4 0.643 65.1 49.3 -73.0 -15.6 17.7 0.5 -12.7 33 63 A E T 3 S+ 0 0 112 120,-0.1 -1,-0.3 119,-0.1 2,-0.2 0.484 90.5 101.4 -97.5 -7.4 20.6 -1.1 -14.6 34 64 A E S < S- 0 0 60 -3,-1.2 2,-0.3 1,-0.1 120,-0.1 -0.494 76.2-110.7 -80.3 151.0 20.2 -4.6 -13.1 35 65 A R + 0 0 94 117,-0.2 117,-0.2 -2,-0.2 110,-0.2 -0.593 35.8 176.5 -79.8 136.8 18.6 -7.5 -14.9 36 66 A F E -E 151 0B 1 115,-2.8 115,-2.0 -2,-0.3 199,-0.1 -0.977 39.4 -94.6-132.2 148.9 15.2 -8.8 -13.7 37 67 A P E -E 150 0B 14 0, 0.0 113,-0.3 0, 0.0 197,-0.2 -0.399 25.5-146.6 -62.7 141.2 13.1 -11.6 -15.3 38 68 A L > + 0 0 1 111,-2.6 3,-1.9 93,-0.2 112,-0.1 0.820 29.1 174.1 -74.2 -34.7 10.4 -10.2 -17.6 39 69 A a G > S- 0 0 0 110,-0.5 3,-1.5 100,-0.4 -1,-0.1 -0.262 72.6 -20.9 50.0-142.7 7.8 -12.9 -16.8 40 70 A X G > S+ 0 0 2 1,-0.3 3,-2.2 2,-0.1 4,-0.3 0.597 120.7 89.2 -72.1 -5.9 4.5 -12.0 -18.6 41 71 A S G X> S+ 0 0 0 -3,-1.9 3,-1.3 1,-0.3 4,-0.8 0.781 72.4 74.1 -63.4 -19.6 5.5 -8.4 -18.9 42 72 A F H <> S+ 0 0 0 -3,-1.5 4,-2.0 1,-0.2 -1,-0.3 0.782 80.2 74.9 -60.1 -22.1 7.1 -9.3 -22.2 43 73 A K H <> S+ 0 0 0 -3,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.760 87.7 56.6 -67.3 -27.1 3.5 -9.6 -23.6 44 74 A G H <> S+ 0 0 0 -3,-1.3 4,-2.1 -4,-0.3 -1,-0.2 0.952 109.8 44.7 -66.9 -46.2 3.1 -5.8 -23.8 45 75 A F H X S+ 0 0 0 -4,-0.8 4,-2.3 1,-0.2 -2,-0.2 0.864 109.2 58.2 -66.3 -32.3 6.1 -5.4 -26.0 46 76 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.926 105.6 48.7 -59.8 -47.0 4.9 -8.4 -28.0 47 77 A A H X S+ 0 0 1 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.908 110.4 51.9 -59.9 -42.1 1.7 -6.6 -28.8 48 78 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.884 108.5 50.7 -60.6 -40.3 3.7 -3.5 -29.7 49 79 A A H X S+ 0 0 4 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.893 109.1 51.4 -64.3 -39.1 5.8 -5.6 -32.1 50 80 A V H X S+ 0 0 2 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.945 109.9 50.1 -61.0 -45.9 2.6 -7.0 -33.7 51 81 A L H X S+ 0 0 0 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.913 110.1 49.5 -58.6 -43.9 1.4 -3.5 -34.2 52 82 A A H >< S+ 0 0 16 -4,-2.4 3,-1.2 1,-0.2 4,-0.4 0.921 109.0 52.5 -63.8 -42.6 4.6 -2.4 -35.8 53 83 A R H >< S+ 0 0 92 -4,-2.5 3,-2.1 1,-0.3 4,-0.5 0.884 99.8 62.5 -61.8 -35.1 4.5 -5.3 -38.1 54 84 A S H 3< S+ 0 0 20 -4,-2.0 3,-0.3 1,-0.3 -1,-0.3 0.727 92.1 67.1 -61.6 -21.7 1.0 -4.4 -39.2 55 85 A Q T << S+ 0 0 83 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.708 113.4 30.0 -69.9 -20.3 2.5 -1.2 -40.5 56 86 A Q S < S+ 0 0 169 -3,-2.1 2,-0.3 -4,-0.4 -2,-0.2 0.217 118.8 57.5-120.0 6.5 4.3 -3.3 -43.1 57 87 A Q S > S- 0 0 88 -4,-0.5 3,-1.7 -3,-0.3 -1,-0.2 -0.797 81.5-139.0-142.0 96.9 1.8 -6.2 -43.5 58 88 A A T 3 S+ 0 0 104 -2,-0.3 -3,-0.1 1,-0.3 -4,-0.0 -0.280 83.5 10.5 -61.8 135.7 -1.7 -5.1 -44.5 59 89 A G T 3 S+ 0 0 43 -5,-0.2 4,-0.4 1,-0.0 3,-0.3 0.561 82.8 132.8 82.1 9.5 -4.5 -6.9 -42.8 60 90 A L X + 0 0 8 -3,-1.7 3,-1.8 1,-0.2 29,-0.5 0.940 69.6 51.4 -60.2 -48.1 -2.4 -8.5 -40.2 61 91 A L T 3 S+ 0 0 37 1,-0.3 29,-2.8 28,-0.2 30,-0.4 0.785 110.5 50.0 -63.0 -28.1 -4.5 -7.6 -37.2 62 92 A D T 3 S+ 0 0 127 -3,-0.3 -1,-0.3 27,-0.2 -2,-0.2 0.460 81.6 120.8 -87.1 -4.1 -7.6 -9.0 -38.9 63 93 A T < - 0 0 48 -3,-1.8 26,-1.4 -4,-0.4 2,-0.3 -0.470 62.8-131.4 -69.4 123.4 -6.0 -12.3 -39.8 64 94 A P E -G 88 0C 94 0, 0.0 2,-0.5 0, 0.0 24,-0.3 -0.597 17.8-154.8 -74.5 130.9 -7.9 -15.3 -38.3 65 95 A I E -G 87 0C 21 22,-3.1 22,-1.8 -2,-0.3 2,-0.4 -0.932 3.9-158.9-109.1 123.5 -5.7 -17.8 -36.4 66 96 A R + 0 0 164 -2,-0.5 2,-0.3 20,-0.2 18,-0.1 -0.818 19.7 163.3 -96.7 141.4 -6.9 -21.4 -36.0 67 97 A Y - 0 0 24 16,-0.4 2,-0.2 -2,-0.4 19,-0.1 -0.974 22.8-142.0-151.3 159.5 -5.4 -23.6 -33.3 68 98 A G > - 0 0 30 -2,-0.3 3,-1.7 16,-0.0 4,-0.3 -0.467 44.8 -80.3-114.4-170.7 -6.2 -26.8 -31.6 69 99 A K G > S+ 0 0 22 1,-0.3 3,-1.4 2,-0.2 612,-0.0 0.752 120.4 69.8 -70.8 -21.5 -5.9 -28.1 -28.0 70 100 A N G 3 S+ 0 0 105 1,-0.3 -1,-0.3 612,-0.0 601,-0.0 0.711 93.8 59.4 -66.3 -18.1 -2.2 -28.8 -28.3 71 101 A A G < S+ 0 0 24 -3,-1.7 -1,-0.3 2,-0.0 -2,-0.2 0.588 85.8 104.4 -82.9 -11.8 -1.7 -25.1 -28.5 72 102 A L < + 0 0 1 -3,-1.4 599,-0.1 -4,-0.3 3,-0.0 -0.408 44.1 176.2 -74.9 145.5 -3.2 -24.5 -25.1 73 103 A V - 0 0 0 -2,-0.1 30,-0.4 1,-0.0 29,-0.2 -0.948 43.5 -76.6-137.1 158.8 -1.2 -23.8 -22.0 74 104 A P S S+ 0 0 7 0, 0.0 28,-0.2 0, 0.0 29,-0.1 -0.159 113.1 35.3 -53.0 154.3 -2.3 -23.0 -18.4 75 105 A W S S+ 0 0 10 1,-0.1 27,-2.3 27,-0.1 28,-0.1 0.948 75.0 132.6 64.9 54.0 -3.6 -19.5 -17.8 76 106 A S > + 0 0 0 25,-0.3 4,-2.4 26,-0.2 5,-0.3 -0.476 17.1 160.1-133.4 62.4 -5.3 -19.0 -21.2 77 107 A P H > S+ 0 0 1 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.811 77.1 33.1 -56.2 -42.0 -8.7 -17.6 -20.3 78 108 A I H >> S+ 0 0 2 2,-0.2 4,-1.4 1,-0.1 3,-0.5 0.945 119.5 46.7 -84.4 -52.7 -9.5 -16.1 -23.7 79 109 A S H 34 S+ 0 0 0 1,-0.2 4,-0.3 2,-0.2 7,-0.1 0.823 108.1 58.3 -62.7 -31.2 -7.8 -18.5 -26.1 80 110 A E H >< S+ 0 0 12 -4,-2.4 3,-0.7 1,-0.2 -1,-0.2 0.902 108.3 46.9 -61.4 -41.8 -9.2 -21.5 -24.3 81 111 A K H << S+ 0 0 43 -4,-0.6 3,-0.3 -3,-0.5 -1,-0.2 0.768 112.3 47.2 -73.7 -27.7 -12.8 -20.2 -24.9 82 112 A Y T >X S+ 0 0 54 -4,-1.4 4,-2.4 1,-0.2 3,-1.6 0.299 75.5 115.0-100.3 9.9 -12.3 -19.4 -28.6 83 113 A L T <4 S+ 0 0 30 -3,-0.7 -16,-0.4 -4,-0.3 -1,-0.2 0.873 73.8 52.0 -43.8 -50.0 -10.7 -22.7 -29.5 84 114 A T T 34 S+ 0 0 78 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.689 122.6 27.6 -69.9 -18.3 -13.6 -23.8 -31.7 85 115 A T T <4 S- 0 0 85 -3,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.567 99.9-132.0-116.7 -11.7 -13.6 -20.6 -33.8 86 116 A G < - 0 0 6 -4,-2.4 2,-0.3 -7,-0.1 -20,-0.2 -0.156 20.0-109.7 77.9 175.1 -10.1 -19.3 -33.7 87 117 A M E -G 65 0C 4 -22,-1.8 -22,-3.1 -4,-0.1 2,-0.1 -0.987 21.5-109.8-141.4 151.1 -9.2 -15.7 -33.0 88 118 A T E > -G 64 0C 30 -2,-0.3 4,-2.8 -24,-0.3 5,-0.2 -0.315 34.6-107.8 -72.5 162.7 -7.8 -12.8 -35.0 89 119 A V H > S+ 0 0 0 -26,-1.4 4,-2.4 -29,-0.5 -27,-0.2 0.911 122.9 51.9 -56.8 -41.5 -4.3 -11.4 -34.4 90 120 A A H > S+ 0 0 26 -29,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.924 109.9 47.3 -61.0 -46.6 -5.9 -8.3 -32.8 91 121 A E H > S+ 0 0 91 -30,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.873 111.7 51.3 -63.9 -39.1 -8.0 -10.5 -30.4 92 122 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.924 110.6 48.9 -61.9 -44.8 -4.9 -12.5 -29.5 93 123 A S H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 5,-0.3 0.920 110.4 49.7 -62.1 -46.5 -3.0 -9.3 -28.8 94 124 A A H X S+ 0 0 12 -4,-2.8 4,-2.8 1,-0.2 5,-0.4 0.912 112.8 48.7 -57.3 -41.3 -5.8 -7.9 -26.6 95 125 A A H X S+ 0 0 0 -4,-2.0 6,-2.1 -5,-0.2 4,-1.8 0.903 110.7 49.3 -67.1 -44.2 -5.9 -11.2 -24.7 96 126 A A H < S+ 0 0 0 -4,-2.5 4,-0.4 4,-0.3 -1,-0.2 0.905 119.7 37.5 -62.0 -42.1 -2.2 -11.4 -24.2 97 127 A V H < S+ 0 0 0 -4,-2.3 108,-0.3 -5,-0.2 -2,-0.2 0.937 125.8 33.2 -74.5 -47.5 -2.0 -7.8 -22.9 98 128 A Q H < S+ 0 0 29 -4,-2.8 87,-2.0 -5,-0.3 -3,-0.2 0.693 134.3 22.7 -92.6 -18.7 -5.2 -7.5 -20.9 99 129 A Y S < S- 0 0 13 -4,-1.8 -1,-0.2 -5,-0.4 3,-0.2 0.240 96.9-122.1-128.4 6.9 -5.6 -11.0 -19.5 100 130 A S - 0 0 3 -4,-0.4 -4,-0.3 -6,-0.2 -3,-0.1 0.792 41.2-169.0 50.8 34.9 -2.0 -12.2 -19.7 101 131 A D > - 0 0 0 -6,-2.1 4,-1.6 1,-0.1 -25,-0.3 -0.314 11.2-160.9 -61.2 120.0 -3.3 -15.1 -21.9 102 132 A N H > S+ 0 0 0 -27,-2.3 4,-2.2 2,-0.2 34,-0.2 0.932 85.5 46.2 -73.6 -48.5 -0.5 -17.6 -22.4 103 133 A A H > S+ 0 0 1 -30,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.869 112.3 54.0 -65.0 -34.7 -1.5 -19.5 -25.4 104 134 A A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.920 107.1 50.5 -62.5 -46.7 -2.4 -16.2 -27.2 105 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.904 110.8 49.0 -58.2 -45.2 1.2 -14.9 -26.5 106 136 A N H X S+ 0 0 21 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.899 109.0 52.5 -60.6 -39.8 2.7 -18.1 -27.9 107 137 A L H X S+ 0 0 21 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.907 112.9 45.3 -64.0 -39.0 0.6 -17.9 -31.0 108 138 A L H X S+ 0 0 0 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.884 108.0 55.6 -72.1 -39.1 1.7 -14.3 -31.5 109 139 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.9 1,-0.2 3,-0.7 0.935 105.8 53.9 -56.6 -42.8 5.4 -15.1 -30.9 110 140 A K H ><5S+ 0 0 150 -4,-2.3 3,-1.2 1,-0.3 -1,-0.2 0.906 104.9 53.9 -59.1 -41.8 5.0 -17.7 -33.7 111 141 A E H 3<5S+ 0 0 72 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.798 111.9 45.5 -60.1 -30.6 3.7 -14.9 -36.0 112 142 A L T <<5S- 0 0 10 -4,-1.4 -1,-0.2 -3,-0.7 -2,-0.2 0.269 125.6 -91.9-101.9 10.8 6.8 -12.8 -35.2 113 143 A G T <>5 - 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0 0 55 -3,-0.6 26,-1.3 -4,-0.5 2,-0.1 -0.498 65.5-128.2 -62.2 112.2 40.1 -29.8 -40.8 325 94 B P E -N 349 0F 101 0, 0.0 2,-0.5 0, 0.0 24,-0.2 -0.426 18.5-154.9 -67.8 135.8 42.5 -27.2 -39.2 326 95 B I E -N 348 0F 20 22,-2.0 22,-2.3 -2,-0.1 2,-0.4 -0.966 5.7-162.1-114.9 122.7 40.9 -24.8 -36.6 327 96 B R + 0 0 178 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.843 18.4 163.1-102.7 141.7 42.6 -21.4 -36.1 328 97 B Y - 0 0 27 16,-0.4 2,-0.2 -2,-0.4 19,-0.1 -0.975 23.0-139.0-154.1 163.9 41.8 -19.4 -33.0 329 98 B G > - 0 0 27 -2,-0.3 3,-1.9 16,-0.0 4,-0.3 -0.469 46.4 -79.8-116.6-172.7 43.0 -16.5 -30.8 330 99 B K G > S+ 0 0 25 1,-0.3 3,-1.6 2,-0.2 510,-0.0 0.774 120.7 71.0 -62.1 -26.1 43.4 -15.6 -27.1 331 100 B N G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 499,-0.0 0.738 94.4 54.4 -63.4 -21.3 39.7 -14.7 -27.1 332 101 B A G < S+ 0 0 20 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.536 85.1 111.8 -88.8 -6.1 38.9 -18.4 -27.4 333 102 B L < + 0 0 0 -3,-1.6 497,-0.1 -4,-0.3 -3,-0.0 -0.402 41.3 179.1 -73.1 144.6 40.9 -19.4 -24.4 334 103 B V - 0 0 0 -2,-0.1 30,-0.4 64,-0.0 29,-0.2 -0.965 40.5 -86.8-138.0 148.3 39.2 -20.6 -21.2 335 104 B P S S+ 0 0 18 0, 0.0 28,-0.2 0, 0.0 427,-0.1 -0.230 110.8 37.4 -54.2 150.4 40.8 -21.7 -18.0 336 105 B W S S+ 0 0 37 1,-0.1 27,-2.4 27,-0.1 3,-0.1 0.942 74.7 132.7 67.6 52.4 41.9 -25.4 -17.9 337 106 B S > + 0 0 0 25,-0.3 4,-1.8 26,-0.2 5,-0.2 -0.597 16.5 159.7-128.7 67.8 43.0 -25.6 -21.5 338 107 B P H > S+ 0 0 0 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.837 77.9 33.4 -62.6 -37.6 46.4 -27.4 -21.3 339 108 B I H >> S+ 0 0 4 2,-0.1 4,-1.2 -3,-0.1 3,-0.5 0.932 118.8 46.8 -85.0 -51.6 46.5 -28.5 -25.0 340 109 B S H 34 S+ 0 0 0 1,-0.2 4,-0.2 2,-0.2 7,-0.2 0.846 106.5 61.1 -64.7 -31.1 44.7 -25.7 -26.8 341 110 B E H >< S+ 0 0 11 -4,-1.8 3,-0.7 1,-0.2 -1,-0.2 0.889 105.9 44.1 -62.2 -41.9 46.7 -23.0 -25.0 342 111 B K H << S+ 0 0 42 -4,-0.6 3,-0.4 -3,-0.5 -1,-0.2 0.757 114.3 49.4 -78.4 -21.1 50.1 -24.1 -26.3 343 112 B Y T >X S+ 0 0 42 -4,-1.2 4,-3.2 1,-0.2 3,-1.4 0.307 77.7 107.8 -96.6 10.3 48.9 -24.6 -29.9 344 113 B L T <4 S+ 0 0 27 -3,-0.7 -16,-0.4 1,-0.3 -1,-0.2 0.841 79.2 48.5 -59.0 -34.6 47.3 -21.3 -30.0 345 114 B T T 34 S+ 0 0 80 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.691 121.9 37.5 -76.7 -15.3 50.0 -19.9 -32.3 346 115 B T T <4 S- 0 0 81 -3,-1.4 -2,-0.2 1,-0.1 -1,-0.1 0.823 99.3-127.3-103.9 -42.4 49.6 -23.0 -34.5 347 116 B G < - 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