==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/RNA 24-APR-12 4ARI . COMPND 2 MOLECULE: LEUCINE--TRNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.PALENCIA,T.CREPIN,M.T.VU,T.L.LINCECUM JR,S.A.MARTINIS,S.CU . 821 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38432.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 554 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 57 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 244 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.7 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 5 0 1 2 2 1 3 1 1 0 3 0 1 1 2 1 0 0 1 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 3 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 PARALLEL BRIDGES PER LADDER . 3 3 2 4 0 5 1 1 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 4 4 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 0 A H 0 0 117 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 170.3 -35.3 -1.0 -2.2 2 1 A M - 0 0 19 639,-0.1 2,-0.1 1,-0.1 733,-0.0 -0.393 360.0-113.7 -63.7 132.2 -31.6 -0.7 -1.6 3 2 A Q - 0 0 100 1,-0.1 -1,-0.1 -2,-0.1 4,-0.0 -0.411 15.7-142.4 -62.7 140.7 -29.7 0.9 -4.5 4 3 A E S S+ 0 0 130 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.1 0.858 82.4 66.0 -73.9 -35.3 -27.3 -1.5 -6.1 5 4 A Q S S- 0 0 108 636,-0.0 2,-0.7 2,-0.0 -2,-0.1 -0.724 82.1-129.4 -94.8 133.3 -24.7 1.1 -6.7 6 5 A Y + 0 0 21 -2,-0.4 628,-0.1 628,-0.0 -2,-0.0 -0.760 32.6 174.5 -76.7 118.2 -22.8 2.9 -3.8 7 6 A R >> - 0 0 50 -2,-0.7 3,-2.1 1,-0.1 4,-0.7 -0.858 18.6-170.1-130.0 95.0 -23.0 6.6 -4.5 8 7 A P H >> S+ 0 0 16 0, 0.0 4,-3.1 0, 0.0 3,-1.4 0.864 86.9 63.5 -53.8 -38.5 -21.6 8.8 -1.8 9 8 A E H 34 S+ 0 0 122 1,-0.3 4,-0.2 2,-0.2 5,-0.1 0.719 105.8 43.7 -59.4 -24.0 -23.1 11.9 -3.4 10 9 A E H <4 S+ 0 0 93 -3,-2.1 -1,-0.3 2,-0.1 -4,-0.0 0.490 124.9 33.9 -96.5 -2.3 -26.6 10.6 -2.9 11 10 A I H S+ 0 0 73 -5,-0.3 4,-2.1 -4,-0.2 -1,-0.2 0.813 113.5 54.6 -65.8 -26.7 -25.4 15.1 2.4 14 13 A K H > S+ 0 0 139 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.962 110.4 43.3 -69.2 -53.1 -28.6 13.4 3.4 15 14 A V H X S+ 0 0 6 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.911 113.6 53.6 -54.3 -43.7 -27.1 11.7 6.5 16 15 A Q H X S+ 0 0 24 -4,-2.4 4,-1.8 -5,-0.3 -2,-0.2 0.917 107.7 49.8 -60.4 -41.5 -25.4 15.1 7.3 17 16 A L H X S+ 0 0 93 -4,-2.1 4,-3.1 1,-0.2 5,-0.3 0.939 108.0 54.4 -61.7 -45.5 -28.8 16.8 7.1 18 17 A H H X S+ 0 0 37 -4,-2.5 4,-3.1 1,-0.2 5,-0.3 0.940 106.3 52.0 -51.4 -48.1 -30.2 14.2 9.4 19 18 A W H <>S+ 0 0 16 -4,-2.6 5,-1.4 1,-0.2 4,-0.5 0.844 113.6 42.9 -62.2 -37.0 -27.4 15.0 11.9 20 19 A D H <5S+ 0 0 54 -4,-1.8 3,-0.4 3,-0.2 -1,-0.2 0.934 115.6 48.1 -69.6 -46.5 -28.2 18.7 11.9 21 20 A E H <5S+ 0 0 108 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.890 120.5 36.9 -63.1 -42.7 -32.0 18.2 12.0 22 21 A K T <5S- 0 0 126 -4,-3.1 -1,-0.3 -5,-0.3 -2,-0.2 0.552 99.7-134.6 -86.6 -5.9 -31.9 15.7 14.8 23 22 A R T > 5 + 0 0 151 -4,-0.5 3,-1.9 -3,-0.4 -3,-0.2 0.918 38.3 174.0 53.5 42.7 -29.1 17.5 16.6 24 23 A T T 3 < + 0 0 16 -5,-1.4 -4,-0.1 1,-0.3 -1,-0.1 0.809 68.4 42.6 -55.3 -36.9 -27.6 14.1 17.0 25 24 A F T 3 S+ 0 0 15 -6,-0.4 2,-0.4 95,-0.3 51,-0.4 0.249 85.0 115.1-103.1 18.5 -24.3 15.2 18.5 26 25 A E < - 0 0 71 -3,-1.9 2,-0.3 -4,-0.1 48,-0.1 -0.702 44.2-176.9 -89.8 132.4 -25.6 17.8 20.9 27 26 A V - 0 0 10 -2,-0.4 2,-0.2 46,-0.1 -2,-0.1 -0.903 16.1-158.0-134.4 156.4 -25.1 17.0 24.5 28 27 A T - 0 0 94 -2,-0.3 2,-1.8 47,-0.0 0, 0.0 -0.710 46.2 -81.1-125.3 173.2 -25.9 18.4 27.9 29 28 A E + 0 0 65 -2,-0.2 2,-0.8 438,-0.1 6,-0.0 -0.472 56.9 178.4 -80.1 70.8 -24.3 18.0 31.3 30 29 A D > - 0 0 46 -2,-1.8 3,-1.7 1,-0.2 43,-0.1 -0.618 18.9-168.8 -89.1 108.3 -26.1 14.7 32.1 31 30 A E T 3 S+ 0 0 152 -2,-0.8 -1,-0.2 1,-0.3 4,-0.1 0.611 82.7 67.4 -73.2 -13.2 -25.0 13.4 35.5 32 31 A S T 3 S+ 0 0 106 2,-0.1 2,-0.3 0, 0.0 -1,-0.3 0.411 98.6 62.9 -86.0 7.2 -26.6 10.0 34.9 33 32 A K S < S- 0 0 111 -3,-1.7 2,-0.5 40,-0.0 39,-0.1 -0.916 89.3-110.5-129.6 153.3 -24.1 9.2 32.1 34 33 A E - 0 0 129 -2,-0.3 39,-2.5 37,-0.3 -2,-0.1 -0.744 42.1-133.2 -84.5 123.2 -20.3 8.8 32.1 35 34 A K E -a 73 0A 40 -2,-0.5 2,-0.3 37,-0.2 39,-0.2 -0.333 22.2-173.3 -77.4 155.1 -18.8 11.8 30.3 36 35 A Y E -a 74 0A 24 37,-1.9 39,-2.2 36,-0.1 2,-0.7 -0.880 7.2-161.3-147.7 121.4 -16.1 11.7 27.6 37 36 A Y E -a 75 0A 0 -2,-0.3 451,-1.9 449,-0.3 452,-1.6 -0.917 8.3-174.3-109.7 109.7 -14.6 14.9 26.3 38 37 A C E -b 489 0B 0 37,-2.5 2,-0.4 -2,-0.7 452,-0.2 -0.929 10.2-173.1-104.1 118.6 -12.9 14.4 22.9 39 38 A L E -b 490 0B 0 450,-3.0 452,-3.1 -2,-0.6 2,-0.4 -0.950 16.2-169.3-124.9 135.6 -11.1 17.5 21.7 40 39 A S E -b 491 0B 0 37,-0.5 452,-0.2 -2,-0.4 2,-0.2 -0.911 43.6 -95.9-112.9 141.3 -9.3 18.4 18.5 41 40 A M - 0 0 15 450,-2.3 452,-0.1 -2,-0.4 16,-0.0 -0.380 50.6-114.5 -60.7 123.6 -7.2 21.5 18.2 42 41 A L - 0 0 21 -2,-0.2 38,-0.1 1,-0.1 -1,-0.1 -0.223 31.9-110.2 -68.1 148.3 -9.4 24.1 16.7 43 42 A P - 0 0 2 0, 0.0 38,-2.4 0, 0.0 -1,-0.1 -0.409 12.8-125.4 -78.2 149.8 -8.7 25.5 13.2 44 43 A Y - 0 0 51 36,-0.2 2,-2.5 -2,-0.1 3,-0.3 -0.826 33.7-119.8 -78.1 131.6 -7.4 28.9 12.1 45 44 A P + 0 0 0 0, 0.0 60,-0.2 0, 0.0 61,-0.2 -0.388 57.8 149.0 -73.9 67.5 -10.0 30.1 9.5 46 45 A S - 0 0 46 -2,-2.5 3,-0.1 2,-0.2 60,-0.1 0.774 69.5 -98.0 -73.3 -27.8 -7.4 30.4 6.7 47 46 A G S S+ 0 0 11 -3,-0.3 2,-0.3 58,-0.1 -1,-0.0 0.045 93.1 37.5 139.4 -28.2 -10.0 29.6 4.0 48 47 A R S S- 0 0 90 60,-0.0 -2,-0.2 61,-0.0 2,-0.1 -0.992 80.8-106.0-151.5 141.2 -9.8 25.9 3.1 49 48 A L - 0 0 5 -2,-0.3 545,-0.3 -3,-0.1 2,-0.2 -0.470 32.4-149.3 -64.7 145.0 -9.1 22.7 5.1 50 49 A H >> - 0 0 103 542,-0.1 4,-1.8 -2,-0.1 3,-0.6 -0.676 31.9-100.1-104.7 166.5 -5.7 21.1 4.6 51 50 A M H 3> S+ 0 0 4 540,-0.5 4,-2.6 1,-0.2 5,-0.1 0.820 121.4 59.0 -58.6 -34.1 -5.0 17.4 4.8 52 51 A G H 3> S+ 0 0 33 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.838 104.1 51.1 -65.1 -35.5 -3.7 17.8 8.4 53 52 A H H <> S+ 0 0 37 -3,-0.6 4,-3.0 2,-0.2 5,-0.3 0.948 110.5 50.3 -58.9 -46.8 -7.0 19.2 9.5 54 53 A V H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.926 113.7 43.2 -63.8 -45.3 -8.6 16.2 7.9 55 54 A R H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.959 115.5 49.1 -61.6 -52.1 -6.4 13.7 9.6 56 55 A N H X S+ 0 0 9 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.930 116.8 40.7 -51.0 -51.0 -6.6 15.5 13.0 57 56 A Y H X S+ 0 0 2 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.826 111.2 55.5 -80.1 -26.0 -10.4 15.7 12.9 58 57 A T H X S+ 0 0 0 -4,-2.3 4,-2.8 -5,-0.3 5,-0.2 0.950 108.0 49.7 -67.2 -44.0 -11.0 12.3 11.5 59 58 A I H X S+ 0 0 1 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.944 114.0 46.7 -56.9 -47.3 -9.0 10.8 14.4 60 59 A G H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 5,-0.2 0.954 112.9 48.6 -60.7 -46.3 -11.1 12.9 16.8 61 60 A D H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.877 107.7 53.9 -68.5 -35.6 -14.3 11.9 15.2 62 61 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.952 114.0 43.4 -57.8 -47.8 -13.5 8.2 15.2 63 62 A I H X S+ 0 0 7 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.919 113.6 49.9 -65.0 -44.0 -12.9 8.4 18.9 64 63 A A H X S+ 0 0 5 -4,-3.1 4,-1.8 2,-0.2 -2,-0.2 0.944 113.3 45.7 -64.4 -44.5 -15.9 10.5 19.6 65 64 A R H X S+ 0 0 4 -4,-2.9 4,-2.0 -5,-0.2 -2,-0.2 0.927 113.9 49.9 -67.0 -39.8 -18.3 8.2 17.6 66 65 A Y H X S+ 0 0 9 -4,-2.5 4,-1.7 -5,-0.3 -1,-0.2 0.909 108.5 50.1 -60.3 -48.7 -16.8 5.1 19.3 67 66 A Q H <>S+ 0 0 15 -4,-2.6 5,-2.3 2,-0.2 4,-0.2 0.861 109.5 53.6 -64.5 -32.7 -17.1 6.4 22.8 68 67 A R H ><5S+ 0 0 37 -4,-1.8 3,-2.0 -5,-0.2 -1,-0.2 0.940 106.8 50.3 -65.0 -46.0 -20.8 7.2 22.1 69 68 A M H 3<5S+ 0 0 6 -4,-2.0 681,-2.0 1,-0.3 -1,-0.2 0.803 102.5 61.2 -64.7 -26.7 -21.4 3.7 20.9 70 69 A L T 3<5S- 0 0 73 -4,-1.7 -1,-0.3 679,-0.2 -2,-0.2 0.584 127.3-104.4 -72.9 -8.9 -19.8 2.5 24.2 71 70 A G T < 5S+ 0 0 55 -3,-2.0 -37,-0.3 1,-0.3 -3,-0.2 0.528 74.3 139.5 100.5 12.5 -22.6 4.4 25.8 72 71 A K < - 0 0 46 -5,-2.3 2,-0.9 -39,-0.1 -1,-0.3 -0.415 60.5-114.0 -85.2 159.2 -20.7 7.5 27.1 73 72 A N E -a 35 0A 13 -39,-2.5 -37,-1.9 -43,-0.1 2,-0.5 -0.840 44.9-159.6 -89.4 103.5 -22.0 11.0 26.9 74 73 A V E -a 36 0A 4 -2,-0.9 2,-0.6 -39,-0.2 -37,-0.2 -0.804 19.5-164.4-105.6 124.8 -19.6 12.6 24.5 75 74 A L E +a 37 0A 0 -39,-2.2 -37,-2.5 -2,-0.5 -49,-0.1 -0.895 15.3 167.8 -96.2 120.0 -18.7 16.2 23.9 76 75 A Q - 0 0 4 -2,-0.6 45,-1.7 -51,-0.4 2,-0.2 -0.857 17.3-176.4-129.1 99.8 -16.8 16.8 20.6 77 76 A P - 0 0 0 0, 0.0 -37,-0.5 0, 0.0 2,-0.3 -0.609 11.7-165.7-101.0 159.3 -16.7 20.6 20.0 78 77 A I + 0 0 0 43,-0.4 48,-0.8 -2,-0.2 2,-0.3 -0.899 18.4 142.5-135.3 162.2 -15.5 22.7 17.1 79 78 A G E -e 126 0C 0 -2,-0.3 2,-0.5 46,-0.2 48,-0.2 -0.962 41.2 -86.7 178.9-171.7 -14.7 26.4 16.7 80 79 A W E -e 127 0C 1 46,-2.9 48,-2.8 -2,-0.3 2,-1.5 -0.960 7.6-151.7-135.6 117.0 -12.5 29.0 15.2 81 80 A D + 0 0 27 -38,-2.4 46,-0.1 -2,-0.5 374,-0.0 -0.672 40.7 169.0 -80.7 88.6 -9.3 30.6 16.4 82 81 A A + 0 0 0 -2,-1.5 -1,-0.2 -38,-0.1 5,-0.1 0.615 35.0 77.7 -98.9 -17.4 -10.2 33.6 14.4 83 82 A F + 0 0 2 -3,-0.1 309,-0.2 372,-0.1 2,-0.1 -0.367 62.0 91.7 -80.5 173.9 -7.9 36.5 15.3 84 83 A G S > S- 0 0 10 307,-2.2 3,-0.9 1,-0.1 4,-0.4 -0.437 76.3 -64.3 124.6 168.0 -4.4 36.8 14.0 85 84 A L T >> S+ 0 0 98 1,-0.2 3,-1.9 2,-0.2 4,-1.6 0.801 107.6 66.5 -59.1 -47.4 -2.0 38.1 11.3 86 85 A P H 3> S+ 0 0 75 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.799 96.2 59.2 -55.6 -29.2 -3.0 36.4 8.1 87 86 A A H <> S+ 0 0 0 -3,-0.9 4,-2.2 2,-0.2 -2,-0.2 0.786 103.7 51.9 -67.7 -28.4 -6.4 38.2 7.9 88 87 A E H <> S+ 0 0 27 -3,-1.9 4,-2.4 -4,-0.4 5,-0.3 0.953 109.0 50.1 -72.1 -48.0 -4.6 41.6 7.9 89 88 A G H X S+ 0 0 50 -4,-1.6 4,-2.4 1,-0.2 -2,-0.2 0.957 115.9 42.4 -43.8 -60.2 -2.4 40.4 5.0 90 89 A A H X S+ 0 0 17 -4,-2.3 4,-3.0 1,-0.2 6,-0.3 0.867 110.3 55.9 -61.6 -42.1 -5.5 39.3 3.1 91 90 A A H <>S+ 0 0 2 -4,-2.2 5,-0.7 1,-0.2 -1,-0.2 0.921 112.5 43.4 -56.5 -46.2 -7.6 42.3 4.0 92 91 A V H <5S+ 0 0 74 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.884 114.5 49.2 -67.3 -42.5 -4.9 44.6 2.5 93 92 A K H <5S+ 0 0 183 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.888 115.8 46.8 -66.9 -39.0 -4.4 42.5 -0.6 94 93 A N T <5S- 0 0 75 -4,-3.0 0, 0.0 -5,-0.2 0, 0.0 -0.256 104.0 -95.9 -92.8-175.6 -8.1 42.3 -1.3 95 94 A N T 5S+ 0 0 184 -2,-0.1 -3,-0.1 2,-0.0 -4,-0.1 0.278 94.1 82.9 -79.8 16.9 -10.6 45.1 -1.3 96 95 A T S - 0 0 9 325,-0.1 4,-1.6 1,-0.1 5,-0.2 -0.897 39.6-110.6-117.9 153.7 -11.3 44.2 6.1 98 97 A P H > S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.861 110.3 54.7 -51.6 -40.0 -10.1 41.3 8.4 99 98 A A H > S+ 0 0 0 320,-0.4 4,-3.2 2,-0.2 5,-0.3 0.966 108.6 42.6 -65.5 -56.4 -13.5 40.5 9.9 100 99 A P H > S+ 0 0 56 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.912 116.3 51.2 -57.6 -42.8 -15.6 39.9 6.7 101 100 A W H X S+ 0 0 42 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.880 112.3 46.2 -55.1 -43.2 -12.7 37.9 5.3 102 101 A T H X S+ 0 0 0 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.922 112.0 49.4 -69.6 -42.9 -12.5 35.9 8.4 103 102 A Y H X S+ 0 0 74 -4,-3.2 4,-2.2 1,-0.2 -2,-0.2 0.886 110.1 52.3 -67.7 -34.7 -16.3 35.3 8.6 104 103 A D H X S+ 0 0 110 -4,-2.6 4,-2.3 -5,-0.3 -1,-0.2 0.917 108.8 50.0 -62.0 -46.5 -16.3 34.2 5.0 105 104 A N H X S+ 0 0 21 -4,-1.8 4,-3.0 1,-0.2 5,-0.3 0.919 108.9 52.7 -60.8 -43.4 -13.5 31.7 5.7 106 105 A I H X S+ 0 0 17 -4,-2.5 4,-3.6 2,-0.2 5,-0.3 0.957 109.0 48.7 -56.5 -54.4 -15.4 30.3 8.6 107 106 A A H X S+ 0 0 65 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.929 115.2 45.7 -50.3 -48.8 -18.6 29.7 6.5 108 107 A Y H X S+ 0 0 105 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.942 116.9 42.1 -63.9 -48.9 -16.6 28.0 3.8 109 108 A M H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.879 109.7 58.4 -70.4 -36.1 -14.6 25.8 6.2 110 109 A K H X S+ 0 0 61 -4,-3.6 4,-2.3 -5,-0.3 -1,-0.2 0.901 105.3 50.4 -54.7 -43.0 -17.6 25.0 8.3 111 110 A N H X S+ 0 0 93 -4,-1.8 4,-2.6 -5,-0.3 -2,-0.2 0.904 109.4 52.3 -69.1 -36.7 -19.3 23.6 5.2 112 111 A Q H X S+ 0 0 2 -4,-1.8 4,-0.9 2,-0.2 -1,-0.2 0.909 107.8 50.0 -59.6 -43.1 -16.2 21.5 4.5 113 112 A L H ><>S+ 0 0 0 -4,-2.5 5,-1.5 1,-0.2 3,-0.6 0.927 112.4 47.9 -64.9 -40.1 -16.2 20.1 8.0 114 113 A K H ><5S+ 0 0 50 -4,-2.3 3,-1.4 1,-0.3 -2,-0.2 0.887 106.1 58.0 -67.9 -34.4 -19.9 19.2 7.6 115 114 A M H 3<5S+ 0 0 48 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