==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-OCT-04 1XUP . COMPND 2 MOLECULE: GLYCEROL KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS CASSELIFLAVUS; . AUTHOR J.I.YEH,V.CHARRIER,J.PAULO,L.HOU,E.DARBON,W.G.J.HOL,J.DEUTSC . 974 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42108.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 656 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 170 17.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 130 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.5 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 2 1 3 6 3 1 3 1 2 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 1 5 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 . 13 3 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 4 6 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 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 6 O Y 0 0 37 0, 0.0 2,-0.4 0, 0.0 17,-0.2 0.000 360.0 360.0 360.0-169.4 -14.6 15.1 -6.9 2 7 O V E -A 17 0A 1 15,-0.9 2,-1.4 2,-0.1 15,-0.8 -0.976 360.0-156.9-130.8 116.2 -12.0 12.9 -5.1 3 8 O M E +A 16 0A 14 68,-0.9 71,-1.8 69,-0.4 2,-1.4 -0.555 18.6 179.6 -91.6 70.0 -9.7 10.6 -7.1 4 9 O A E +b 74 0B 0 -2,-1.4 2,-0.4 11,-0.6 11,-0.4 -0.589 11.2 178.4 -74.5 92.4 -9.0 8.1 -4.3 5 10 O I E -b 75 0B 5 -2,-1.4 71,-2.1 69,-0.5 2,-0.2 -0.813 10.0-167.9-102.7 140.6 -6.7 5.7 -6.2 6 11 O D E +b 76 0B 16 7,-2.0 7,-0.3 -2,-0.4 71,-0.2 -0.682 15.3 179.6-117.9 170.5 -5.0 2.7 -4.6 7 12 O Q - 0 0 6 69,-1.0 3,-0.4 -2,-0.2 2,-0.3 0.472 8.5-174.0-146.7 -18.4 -2.2 0.4 -5.8 8 13 O G S S- 0 0 13 68,-0.6 233,-0.3 1,-0.2 71,-0.2 -0.348 75.8 -43.2 54.5-112.8 -1.5 -2.3 -3.2 9 14 O T S S- 0 0 5 -2,-0.3 -1,-0.2 69,-0.1 69,-0.1 0.585 122.6 -37.9-115.5 -30.8 1.5 -4.1 -4.7 10 15 O T S S+ 0 0 2 -3,-0.4 2,-1.4 41,-0.0 21,-0.2 0.120 107.0 117.9-166.9 -29.9 0.2 -4.2 -8.2 11 16 O S - 0 0 19 19,-0.2 2,-0.7 1,-0.1 19,-0.2 -0.381 58.1-152.3 -56.0 89.2 -3.5 -4.9 -7.5 12 17 O S E +D 29 0C 0 17,-2.0 17,-1.8 -2,-1.4 2,-0.2 -0.584 33.2 148.0 -73.6 111.0 -4.8 -1.7 -9.0 13 18 O R E +D 28 0C 49 -2,-0.7 -7,-2.0 -7,-0.3 15,-0.2 -0.713 17.2 62.0-132.6-175.9 -8.0 -0.8 -7.2 14 19 O A - 0 0 4 13,-0.7 2,-0.2 -2,-0.2 -9,-0.1 0.243 49.1-154.5 76.2 158.1 -10.1 2.2 -6.1 15 20 O I - 0 0 0 -11,-0.4 2,-1.6 10,-0.1 -11,-0.6 -0.761 44.2 -41.6-147.3-166.8 -11.8 4.9 -8.2 16 21 O I E -A 3 0A 0 43,-0.6 2,-0.5 -13,-0.2 -13,-0.3 -0.511 57.7-147.7 -71.0 87.9 -13.2 8.5 -8.2 17 22 O F E -A 2 0A 2 -2,-1.6 2,-2.3 -15,-0.8 -15,-0.9 -0.447 18.1-125.2 -62.6 112.0 -14.8 8.5 -4.7 18 23 O D - 0 0 25 -2,-0.5 2,-1.4 4,-0.2 -1,-0.1 -0.350 37.2-105.0 -67.1 77.8 -17.8 10.9 -5.2 19 24 O R S S+ 0 0 91 -2,-2.3 2,-2.0 1,-0.2 -1,-0.1 -0.092 111.3 66.7 42.3 -72.9 -17.0 13.4 -2.5 20 25 O N S S- 0 0 157 -2,-1.4 -1,-0.2 1,-0.2 -2,-0.1 -0.042 128.1 -81.2 -71.0 38.7 -19.6 12.4 0.1 21 26 O G S S+ 0 0 42 -2,-2.0 2,-0.2 1,-0.2 -1,-0.2 0.992 91.9 129.2 60.7 62.8 -18.0 9.0 0.8 22 27 O K - 0 0 141 409,-0.0 2,-0.3 -6,-0.0 -4,-0.2 -0.790 47.5-128.4-137.3 177.2 -19.5 7.2 -2.2 23 28 O K + 0 0 79 -2,-0.2 -6,-0.1 -6,-0.2 3,-0.1 -0.890 22.5 169.8-131.1 161.2 -18.3 5.0 -5.1 24 29 O I + 0 0 29 -2,-0.3 38,-1.8 1,-0.1 39,-0.6 -0.032 59.9 55.4-163.3 41.5 -18.8 5.0 -8.9 25 30 O G - 0 0 17 36,-0.2 -10,-0.1 37,-0.1 -11,-0.1 -0.988 56.2-141.4-169.7 164.7 -16.4 2.4 -10.3 26 31 O S + 0 0 90 -2,-0.3 2,-0.9 -12,-0.1 -11,-0.1 -0.428 34.3 162.6-132.8 56.2 -15.2 -1.1 -10.4 27 32 O S + 0 0 4 32,-0.1 -13,-0.7 28,-0.1 2,-0.3 -0.710 14.7 141.0 -82.3 107.4 -11.4 -0.8 -10.7 28 33 O Q E +D 13 0C 113 -2,-0.9 2,-0.4 -15,-0.2 -15,-0.2 -0.786 10.7 150.9-151.9 99.8 -9.9 -4.2 -9.7 29 34 O K E -D 12 0C 21 -17,-1.8 -17,-2.0 -2,-0.3 2,-0.8 -0.952 22.9-167.1-138.7 116.2 -7.0 -5.7 -11.6 30 35 O E - 0 0 117 -2,-0.4 -19,-0.2 -19,-0.2 3,-0.1 -0.884 23.7-141.7-102.9 105.0 -4.3 -8.0 -10.1 31 36 O F - 0 0 44 -2,-0.8 2,-0.7 -21,-0.2 -20,-0.1 -0.355 35.3 -82.8 -68.5 147.2 -1.5 -8.2 -12.6 32 37 O P - 0 0 88 0, 0.0 -1,-0.2 0, 0.0 15,-0.0 -0.287 48.7-146.2 -53.1 97.8 0.3 -11.5 -13.1 33 38 O Q - 0 0 57 -2,-0.7 2,-0.3 -3,-0.1 -23,-0.0 -0.355 11.7-141.9 -66.3 144.1 2.8 -11.7 -10.3 34 39 O Y - 0 0 126 -2,-0.0 8,-0.2 0, 0.0 -1,-0.1 -0.848 12.1-162.6-112.2 148.6 6.1 -13.5 -11.2 35 40 O F - 0 0 115 -2,-0.3 6,-0.1 6,-0.1 3,-0.1 -0.798 16.2-175.4-133.5 90.2 8.2 -15.8 -9.0 36 41 O P - 0 0 61 0, 0.0 5,-0.1 0, 0.0 2,-0.0 0.289 50.1 -28.5 -66.2-160.8 11.8 -16.3 -10.2 37 42 O K S > S- 0 0 142 3,-0.2 2,-2.3 2,-0.1 3,-2.2 -0.304 118.6 -27.2 -61.8 134.4 14.4 -18.6 -8.8 38 43 O S T 3 S- 0 0 73 1,-0.3 -1,-0.1 -3,-0.1 65,-0.0 -0.379 129.5 -36.8 63.1 -76.0 14.1 -19.3 -5.0 39 44 O G T 3 S+ 0 0 1 -2,-2.3 2,-2.0 62,-0.1 -1,-0.3 0.122 90.1 135.6-166.5 25.7 12.4 -16.1 -4.1 40 45 O W < + 0 0 68 -3,-2.2 2,-0.2 62,-0.1 -3,-0.2 -0.372 32.6 168.7 -80.6 57.4 14.0 -13.4 -6.3 41 46 O V + 0 0 11 -2,-2.0 57,-0.9 -5,-0.1 2,-0.2 -0.548 5.3 150.5 -76.0 139.4 10.6 -11.9 -7.1 42 47 O E - 0 0 28 -2,-0.2 2,-0.6 55,-0.2 55,-0.2 -0.715 33.5-144.4-170.0 114.2 10.7 -8.5 -8.8 43 48 O H - 0 0 3 53,-0.3 5,-0.1 -2,-0.2 -10,-0.0 -0.764 29.9-116.8 -92.5 121.2 8.1 -7.0 -11.2 44 49 O N >> - 0 0 67 -2,-0.6 3,-1.3 51,-0.2 4,-1.1 -0.045 24.6-111.1 -48.4 148.3 9.6 -4.9 -14.0 45 50 O A H 3> S+ 0 0 3 49,-0.4 4,-2.6 1,-0.3 5,-0.3 0.736 115.9 72.2 -54.7 -23.9 8.6 -1.2 -14.1 46 51 O N H 3> S+ 0 0 63 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.931 96.6 46.9 -57.0 -49.7 6.7 -2.1 -17.2 47 52 O E H <> S+ 0 0 14 -3,-1.3 4,-1.3 2,-0.2 -1,-0.2 0.835 111.8 53.1 -63.1 -34.6 4.1 -3.9 -15.2 48 53 O I H X S+ 0 0 0 -4,-1.1 4,-2.5 2,-0.2 3,-0.3 0.979 113.8 38.4 -65.8 -59.3 3.9 -1.0 -12.8 49 54 O W H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.913 113.8 55.0 -59.4 -46.0 3.2 1.7 -15.3 50 55 O N H X S+ 0 0 7 -4,-2.4 4,-0.7 -5,-0.3 -1,-0.2 0.829 114.3 41.1 -58.7 -33.7 1.0 -0.4 -17.5 51 56 O S H X S+ 0 0 1 -4,-1.3 4,-1.2 -3,-0.3 3,-0.3 0.880 110.4 56.9 -81.3 -40.1 -1.3 -1.1 -14.6 52 57 O V H X S+ 0 0 8 -4,-2.5 4,-2.8 1,-0.2 3,-0.5 0.887 103.7 53.4 -57.8 -43.1 -1.2 2.4 -13.1 53 58 O Q H X>S+ 0 0 20 -4,-2.3 4,-1.0 1,-0.2 5,-0.9 0.854 102.9 58.9 -61.5 -35.6 -2.5 3.9 -16.4 54 59 O S H <5S+ 0 0 6 -4,-0.7 -1,-0.2 -3,-0.3 -2,-0.2 0.832 115.0 34.9 -62.9 -33.9 -5.5 1.5 -16.3 55 60 O V H X5S+ 0 0 0 -4,-1.2 4,-1.7 -3,-0.5 -2,-0.2 0.898 116.3 52.8 -88.0 -45.0 -6.6 2.9 -12.9 56 61 O I H ><5S+ 0 0 44 -4,-2.8 3,-0.6 2,-0.2 -3,-0.2 0.981 129.0 15.3 -53.9 -75.5 -5.6 6.5 -13.3 57 62 O A G ><5S+ 0 0 19 -4,-1.0 3,-0.9 1,-0.2 -1,-0.2 0.771 125.7 62.8 -72.8 -24.7 -7.4 7.4 -16.6 58 63 O G G 34> - 0 0 9 510,-0.4 3,-1.6 -2,-0.3 4,-0.7 0.069 45.4 -76.2 -59.8 175.9 -13.7 16.2 -17.4 67 72 O P T 34 S+ 0 0 32 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.660 117.1 88.8 -51.2 -15.2 -10.7 18.0 -15.7 68 73 O E T 34 S+ 0 0 155 1,-0.2 -2,-0.1 650,-0.1 -3,-0.0 0.500 111.2 1.8 -64.6 -2.1 -13.2 20.8 -14.9 69 74 O A T <4 S+ 0 0 33 -3,-1.6 -1,-0.2 -4,-0.1 -3,-0.1 0.387 99.7 100.1-166.8 6.1 -14.2 19.2 -11.6 70 75 O I < + 0 0 9 -4,-0.7 -2,-0.1 -5,-0.1 -4,-0.1 0.987 46.7 120.8 -64.0 -80.2 -12.2 16.0 -10.9 71 76 O A + 0 0 28 -4,-0.2 -68,-0.9 1,-0.1 3,-0.1 0.054 26.4 97.9 47.4-159.0 -9.5 17.1 -8.4 72 77 O G + 0 0 1 -70,-0.2 -69,-0.4 1,-0.2 2,-0.3 0.787 58.0 170.5 50.7 31.8 -9.2 15.6 -5.0 73 78 O I + 0 0 17 -71,-0.2 163,-0.6 -69,-0.1 2,-0.2 -0.551 12.5 168.5 -77.5 132.5 -6.5 13.3 -6.3 74 79 O G E -bc 4 236B 0 -71,-1.8 -69,-0.5 -2,-0.3 366,-0.5 -0.643 24.0-147.5-149.3 88.3 -4.5 11.2 -3.8 75 80 O I E -b 5 0B 10 161,-2.3 164,-2.4 364,-0.2 2,-0.5 -0.351 9.3-169.8 -60.2 118.5 -2.3 8.5 -5.1 76 81 O T E +bc 6 239B 0 -71,-2.1 -69,-1.0 -2,-0.2 -68,-0.6 -0.541 28.0 166.6-107.7 62.6 -2.2 5.6 -2.6 77 82 O N E - c 0 240B 0 -2,-0.5 164,-1.6 162,-0.5 -70,-0.2 -0.016 38.8 -89.3 -69.7 177.1 0.6 3.8 -4.4 78 83 O Q - 0 0 1 162,-0.2 2,-0.3 -71,-0.1 84,-0.1 0.075 43.6-132.7 -75.4-167.0 2.7 0.9 -3.1 79 84 O R + 0 0 15 -71,-0.2 20,-0.2 161,-0.1 3,-0.1 -0.982 66.4 26.7-161.4 145.5 5.9 1.4 -1.0 80 85 O E S S+ 0 0 5 -2,-0.3 2,-0.5 1,-0.3 53,-0.2 0.059 77.2 126.1 93.7 -16.5 9.6 0.2 -0.6 81 86 O T - 0 0 0 1,-0.1 80,-1.2 51,-0.1 2,-0.8 -0.603 48.5-155.8 -74.2 120.6 9.9 -0.7 -4.3 82 87 O T E -E 160 0D 4 -2,-0.5 15,-0.7 15,-0.3 78,-0.3 -0.864 15.3-173.9-102.4 105.6 12.9 1.1 -5.7 83 88 O V E -E 159 0D 0 76,-1.9 76,-1.9 -2,-0.8 2,-0.3 -0.536 4.4-158.8 -95.5 162.2 12.5 1.5 -9.5 84 89 O V E -E 158 0D 5 11,-0.5 2,-0.3 74,-0.2 74,-0.2 -0.911 8.6-175.1-138.4 164.9 15.1 2.8 -11.9 85 90 O W E -E 157 0D 0 72,-0.8 2,-0.8 -2,-0.3 72,-0.6 -0.975 30.4-113.6-159.6 148.3 15.2 4.3 -15.4 86 91 O D E > -E 156 0D 12 -2,-0.3 4,-0.7 70,-0.2 70,-0.2 -0.799 25.1-174.6 -93.4 112.5 17.8 5.5 -17.9 87 92 O K T 4 S+ 0 0 131 68,-2.7 -1,-0.2 -2,-0.8 69,-0.1 0.893 78.8 55.6 -72.1 -40.9 17.6 9.2 -18.4 88 93 O T T 4 S+ 0 0 121 67,-0.5 -1,-0.1 1,-0.2 68,-0.1 0.977 118.5 30.1 -62.5 -57.4 20.2 9.5 -21.2 89 94 O T T 4 S- 0 0 75 2,-0.1 -1,-0.2 1,-0.1 -2,-0.2 0.670 101.8-133.9 -73.8 -14.2 18.6 7.0 -23.6 90 95 O G S < S+ 0 0 19 -4,-0.7 464,-0.4 1,-0.1 -3,-0.2 0.472 74.6 100.4 76.5 0.2 15.2 7.9 -22.3 91 96 O Q S S- 0 0 56 462,-0.1 2,-0.3 -5,-0.1 462,-0.2 -0.965 75.7-123.2-126.5 117.9 14.2 4.2 -22.1 92 97 O P - 0 0 31 0, 0.0 2,-0.4 0, 0.0 -7,-0.1 -0.388 24.3-174.3 -56.5 113.9 14.3 2.2 -18.8 93 98 O I + 0 0 65 -2,-0.3 2,-0.3 2,-0.0 -8,-0.1 -0.515 54.3 54.4-111.0 62.2 16.5 -0.9 -19.3 94 99 O A S S- 0 0 24 -2,-0.4 -49,-0.4 -10,-0.2 2,-0.1 -0.969 72.7-102.5-170.7-179.7 15.9 -2.8 -16.0 95 100 O N - 0 0 25 -2,-0.3 -11,-0.5 -51,-0.2 2,-0.4 -0.209 31.1-112.8-104.0-164.7 13.5 -4.4 -13.6 96 101 O A - 0 0 0 -13,-0.1 -53,-0.3 -2,-0.1 -13,-0.2 -0.918 21.5-131.3-143.2 114.0 12.1 -3.3 -10.2 97 102 O I - 0 0 2 -15,-0.7 2,-0.3 -2,-0.4 -15,-0.3 -0.244 25.6-136.0 -60.2 146.2 12.9 -5.0 -6.8 98 103 O V > - 0 0 0 -57,-0.9 3,-1.0 -17,-0.1 -1,-0.1 -0.813 12.1-127.9-110.2 151.6 9.9 -5.8 -4.7 99 104 O W T 3 S+ 0 0 20 -2,-0.3 3,-0.1 1,-0.2 32,-0.1 0.118 103.8 60.9 -77.9 19.4 9.3 -5.3 -0.9 100 105 O Q T 3 S+ 0 0 23 -59,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.094 88.0 74.8-136.4 23.0 8.2 -8.9 -0.5 101 106 O S < - 0 0 2 -3,-1.0 2,-2.1 30,-0.1 -1,-0.1 -0.917 62.8-152.0-142.1 111.0 11.3 -10.8 -1.6 102 107 O R > + 0 0 5 -2,-0.4 3,-0.9 1,-0.2 -62,-0.1 -0.314 47.9 137.7 -80.0 57.0 14.4 -11.1 0.6 103 108 O Q T 3 + 0 0 5 -2,-2.1 -1,-0.2 1,-0.2 -63,-0.1 0.277 55.1 79.1 -85.3 12.8 16.7 -11.5 -2.4 104 109 O S T >> + 0 0 3 1,-0.2 4,-1.8 -3,-0.1 3,-1.3 0.576 63.0 91.5 -93.4 -15.1 19.2 -9.1 -0.7 105 110 O S H <> S+ 0 0 32 -3,-0.9 4,-0.6 1,-0.2 -1,-0.2 0.659 70.9 74.4 -53.6 -21.0 20.6 -11.8 1.7 106 111 O P H 34 S+ 0 0 85 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.830 117.7 7.3 -66.9 -31.5 23.4 -12.6 -0.8 107 112 O I H X> S+ 0 0 47 -3,-1.3 3,-1.6 2,-0.1 4,-0.7 0.756 113.7 71.4-117.1 -46.9 25.4 -9.6 -0.2 108 113 O A H >X S+ 0 0 2 -4,-1.8 4,-1.5 1,-0.3 3,-0.7 0.805 93.4 62.6 -48.9 -35.7 24.0 -7.5 2.8 109 114 O D H 3< S+ 0 0 71 -4,-0.6 -1,-0.3 -5,-0.3 4,-0.2 0.789 97.2 55.7 -65.4 -29.5 25.2 -10.1 5.3 110 115 O Q H <4 S+ 0 0 159 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.729 109.3 46.2 -77.1 -20.7 28.9 -9.7 4.5 111 116 O L H << S+ 0 0 67 -3,-0.7 3,-0.2 -4,-0.7 -2,-0.2 0.819 108.9 51.2 -90.7 -35.5 29.0 -6.0 5.2 112 117 O K < + 0 0 24 -4,-1.5 2,-1.4 1,-0.2 4,-0.2 0.907 69.9 100.6 -64.5 -98.9 27.0 -5.7 8.5 113 118 O V S S+ 0 0 103 -4,-0.2 5,-0.2 3,-0.1 4,-0.2 -0.251 71.1 71.7 50.8 -84.3 28.5 -8.1 11.1 114 119 O D S > S- 0 0 118 -2,-1.4 3,-2.7 -3,-0.2 4,-0.1 -0.042 111.6 -66.5 -60.2 162.2 30.6 -5.6 13.1 115 120 O G T >> S+ 0 0 48 1,-0.3 4,-1.9 2,-0.2 3,-0.8 0.552 123.9 71.1 -13.0 -49.1 29.2 -2.9 15.5 116 121 O H H 3> S+ 0 0 88 1,-0.2 4,-1.0 -4,-0.2 -1,-0.3 0.662 84.4 74.7 -57.2 -14.7 27.5 -0.8 12.7 117 122 O T H <> S+ 0 0 31 -3,-2.7 4,-0.7 -5,-0.2 3,-0.3 0.984 108.5 26.5 -61.1 -58.7 24.9 -3.6 12.4 118 123 O E H <> S+ 0 0 95 -3,-0.8 4,-2.6 -5,-0.2 5,-0.5 0.827 104.0 87.6 -72.9 -32.6 23.1 -2.7 15.7 119 124 O M H X S+ 0 0 104 -4,-1.9 4,-0.6 1,-0.3 5,-0.3 0.807 94.0 40.0 -31.3 -57.2 24.3 1.0 15.3 120 125 O I H X>S+ 0 0 35 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