==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-DEC-06 2ODT . COMPND 2 MOLECULE: INOSITOL-TETRAKISPHOSPHATE 1-KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.D.BUSAM,C.ARROWSMITH,H.BERGLUND,R.COLLINS,A.EDWARDS, . 315 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15547.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 29 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 0 0 3 1 0 1 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 . 1 0 1 3 0 1 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 . 0 0 1 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 6 X K 0 0 209 0, 0.0 30,-0.2 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 144.9 4.1 -3.5 -18.1 2 7 X G + 0 0 53 28,-2.2 2,-0.3 1,-0.3 29,-0.2 0.409 360.0 133.1 78.2 -0.0 3.7 -0.1 -19.8 3 8 X K - 0 0 77 27,-0.1 29,-3.3 45,-0.0 2,-0.5 -0.666 46.6-146.5 -82.0 136.9 4.6 1.8 -16.6 4 9 X R E -a 32 0A 52 -2,-0.3 45,-1.8 27,-0.2 46,-1.5 -0.921 11.7-168.3-108.3 124.9 7.1 4.6 -17.1 5 10 X V E -ab 33 50A 6 27,-2.9 29,-2.9 -2,-0.5 2,-0.4 -0.958 1.1-167.3-115.1 128.3 9.6 5.5 -14.4 6 11 X G E -ab 34 51A 0 44,-2.6 46,-2.2 -2,-0.5 2,-0.3 -0.897 13.7-177.3-109.8 141.9 11.6 8.6 -14.6 7 12 X Y E -ab 35 52A 1 27,-1.9 29,-2.4 -2,-0.4 2,-0.4 -0.974 20.8-164.6-138.1 157.7 14.6 9.1 -12.2 8 13 X W E + b 0 53A 56 44,-1.9 46,-2.7 -2,-0.3 2,-0.3 -0.896 26.0 148.2-142.2 116.0 17.2 11.6 -11.3 9 14 X L - 0 0 7 -2,-0.4 46,-0.1 44,-0.2 -2,-0.0 -0.993 46.6-104.7-143.9 145.4 20.3 10.6 -9.4 10 15 X S > - 0 0 39 -2,-0.3 4,-2.6 44,-0.3 5,-0.2 -0.261 36.2-109.8 -66.1 157.1 23.8 11.8 -9.3 11 16 X E H > S+ 0 0 180 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.868 120.9 52.0 -47.5 -40.4 26.5 9.6 -11.0 12 17 X K H > S+ 0 0 163 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.915 108.7 46.5 -69.7 -48.7 27.8 8.8 -7.5 13 18 X K H > S+ 0 0 28 2,-0.2 4,-2.5 1,-0.2 6,-0.2 0.920 110.7 54.2 -60.5 -45.1 24.4 7.7 -6.0 14 19 X I H X>S+ 0 0 21 -4,-2.6 5,-2.6 1,-0.2 4,-1.0 0.908 110.1 48.3 -50.4 -45.3 23.7 5.5 -9.1 15 20 X K H ><5S+ 0 0 170 -4,-1.7 3,-0.5 -5,-0.2 -2,-0.2 0.932 110.7 48.6 -66.4 -49.6 27.1 3.8 -8.5 16 21 X K H 3<5S+ 0 0 117 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.894 119.1 39.4 -58.0 -45.4 26.5 3.2 -4.7 17 22 X L H 3<5S- 0 0 10 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.629 102.3-128.9 -77.9 -13.2 23.1 1.8 -5.3 18 23 X N T XX5 + 0 0 101 -4,-1.0 4,-1.2 -3,-0.5 3,-0.7 0.928 47.2 170.4 55.1 43.9 24.1 -0.2 -8.5 19 24 X F H 3>< + 0 0 4 -5,-2.6 4,-2.9 1,-0.2 5,-0.2 0.792 60.6 61.4 -63.2 -31.3 21.0 1.7 -9.8 20 25 X Q H 3> S+ 0 0 76 -6,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.911 103.9 51.0 -66.2 -32.6 21.4 0.8 -13.5 21 26 X A H <> S+ 0 0 43 -3,-0.7 4,-2.1 2,-0.2 -1,-0.2 0.900 111.1 49.8 -66.2 -35.0 21.1 -2.9 -12.6 22 27 X F H X S+ 0 0 4 -4,-1.2 4,-2.1 2,-0.2 -2,-0.2 0.887 108.7 51.7 -66.8 -42.3 18.0 -1.9 -10.7 23 28 X A H X S+ 0 0 0 -4,-2.9 4,-1.7 2,-0.2 -2,-0.2 0.922 109.8 49.2 -58.7 -43.6 16.7 0.0 -13.8 24 29 X E H X S+ 0 0 95 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.908 105.9 57.4 -69.5 -36.3 17.2 -3.0 -16.0 25 30 X L H >X S+ 0 0 49 -4,-2.1 4,-0.7 1,-0.2 3,-0.5 0.952 106.2 49.3 -51.6 -56.9 15.4 -5.2 -13.5 26 31 X C H ><>S+ 0 0 3 -4,-2.1 5,-2.0 1,-0.2 3,-0.9 0.834 106.3 57.7 -46.4 -40.6 12.4 -2.9 -13.9 27 32 X R H ><5S+ 0 0 89 -4,-1.7 3,-1.5 1,-0.2 -1,-0.2 0.866 101.6 54.3 -64.5 -34.5 12.7 -3.2 -17.7 28 33 X K H <<5S+ 0 0 154 -4,-1.8 -1,-0.2 -3,-0.5 -2,-0.2 0.627 101.8 59.6 -73.2 -16.3 12.4 -7.0 -17.5 29 34 X R T <<5S- 0 0 138 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.290 129.9 -96.8 -90.6 2.7 9.1 -6.5 -15.5 30 35 X G T < 5S+ 0 0 23 -3,-1.5 -28,-2.2 1,-0.3 -3,-0.2 0.395 81.3 134.6 100.2 -1.5 7.7 -4.6 -18.5 31 36 X X < - 0 0 19 -5,-2.0 2,-0.4 -30,-0.2 -1,-0.3 -0.397 51.8-134.1 -78.9 153.8 8.5 -1.1 -17.3 32 37 X E E -a 4 0A 103 -29,-3.3 -27,-2.9 -2,-0.1 2,-0.4 -0.886 23.7-167.0 -98.4 140.2 10.0 1.8 -19.3 33 38 X V E -a 5 0A 12 -2,-0.4 2,-0.4 -29,-0.2 -27,-0.2 -0.989 6.2-177.4-134.3 122.9 12.7 3.6 -17.3 34 39 X V E -a 6 0A 39 -29,-2.9 -27,-1.9 -2,-0.4 2,-0.7 -0.962 27.5-129.9-126.2 138.7 14.1 6.9 -18.4 35 40 X Q E -a 7 0A 105 -2,-0.4 2,-0.3 -29,-0.2 -27,-0.2 -0.767 36.2-128.7 -81.3 117.8 16.8 9.1 -16.9 36 41 X L - 0 0 4 -29,-2.4 2,-0.9 -2,-0.7 6,-0.1 -0.562 10.2-151.0 -72.0 126.6 15.3 12.5 -16.7 37 42 X N > - 0 0 59 -2,-0.3 3,-1.0 1,-0.1 8,-0.1 -0.885 10.8-169.5 -88.5 104.9 17.2 15.4 -18.2 38 43 X L T 3 S+ 0 0 2 -2,-0.9 -1,-0.1 1,-0.2 37,-0.1 0.576 80.2 67.2 -74.7 -9.2 16.0 18.2 -15.9 39 44 X S T 3 S+ 0 0 95 2,-0.1 -1,-0.2 -3,-0.0 3,-0.0 0.670 99.6 57.1 -84.5 -17.7 17.6 20.8 -18.3 40 45 X R S < S- 0 0 98 -3,-1.0 2,-0.1 1,-0.1 5,-0.0 -0.638 109.0 -79.3 -99.2 165.6 15.1 19.9 -21.0 41 46 X P - 0 0 64 0, 0.0 4,-0.2 0, 0.0 -4,-0.1 -0.420 34.7-143.4 -66.4 144.5 11.2 20.1 -20.6 42 47 X I S > S+ 0 0 2 1,-0.2 3,-1.1 2,-0.2 4,-0.4 0.743 93.3 65.7 -89.1 -27.9 9.8 17.1 -18.7 43 48 X E G > S+ 0 0 110 1,-0.2 3,-2.5 2,-0.2 -1,-0.2 0.939 96.0 59.7 -50.4 -51.2 6.6 16.7 -20.7 44 49 X E G 3 S+ 0 0 119 1,-0.3 -1,-0.2 3,-0.0 -2,-0.2 0.660 109.1 43.8 -51.9 -21.7 8.7 15.8 -23.8 45 50 X Q G < S+ 0 0 14 -3,-1.1 -1,-0.3 -4,-0.2 -2,-0.2 0.401 114.0 132.5-107.9 -4.9 10.0 12.9 -21.8 46 51 X G < + 0 0 21 -3,-2.5 2,-0.2 -4,-0.4 -3,-0.1 0.038 21.1 83.3 -80.4-173.7 6.6 11.9 -20.4 47 52 X P - 0 0 103 0, 0.0 2,-0.4 0, 0.0 -4,-0.0 0.682 60.1-173.1 -71.7 164.2 4.1 10.6 -19.6 48 53 X L - 0 0 7 -2,-0.2 -43,-0.2 1,-0.1 3,-0.1 -0.996 24.7-177.1-131.7 128.5 5.5 9.5 -16.2 49 54 X D S S+ 0 0 51 -45,-1.8 38,-2.4 -2,-0.4 2,-0.3 0.811 79.7 13.7 -86.5 -37.8 3.8 7.2 -13.7 50 55 X V E -bc 5 87A 0 -46,-1.5 -44,-2.6 36,-0.2 2,-0.5 -0.991 59.9-159.7-137.5 139.4 6.6 7.4 -11.0 51 56 X I E -bc 6 88A 0 36,-3.2 38,-3.3 -2,-0.3 2,-0.5 -0.984 8.8-171.4-117.0 122.2 9.6 9.7 -10.5 52 57 X I E +bc 7 89A 1 -46,-2.2 -44,-1.9 -2,-0.5 2,-0.3 -0.923 25.3 148.1-106.2 130.6 12.4 8.4 -8.2 53 58 X H E -b 8 0A 2 36,-2.2 2,-0.2 -2,-0.5 -44,-0.2 -0.991 47.5-150.6-150.4 162.9 15.1 11.0 -7.4 54 59 X K + 0 0 32 -46,-2.7 3,-0.4 -2,-0.3 -44,-0.3 -0.653 28.7 163.2-135.2 88.2 17.7 12.4 -5.0 55 60 X L > + 0 0 3 -2,-0.2 4,-2.5 1,-0.2 3,-0.2 0.154 29.7 124.5 -90.8 19.9 17.8 16.1 -5.9 56 61 X T H > S+ 0 0 5 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.822 70.1 48.8 -49.0 -44.9 19.5 17.2 -2.7 57 62 X D H > S+ 0 0 70 -3,-0.4 4,-2.9 1,-0.2 -1,-0.2 0.925 113.2 47.9 -68.7 -42.2 22.5 19.0 -4.3 58 63 X V H > S+ 0 0 10 2,-0.2 4,-2.7 -3,-0.2 -1,-0.2 0.884 109.7 53.6 -60.5 -43.9 20.4 21.0 -6.7 59 64 X I H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.941 111.8 46.2 -59.0 -41.1 18.0 21.9 -3.7 60 65 X L H X S+ 0 0 31 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.925 112.1 48.7 -69.0 -44.6 21.1 23.2 -1.8 61 66 X E H ><>S+ 0 0 80 -4,-2.9 5,-1.8 1,-0.2 3,-0.7 0.916 108.4 54.9 -63.0 -42.6 22.5 25.2 -4.8 62 67 X A H ><5S+ 0 0 4 -4,-2.7 3,-1.9 1,-0.2 -1,-0.2 0.928 106.0 51.3 -55.1 -46.9 19.0 26.8 -5.4 63 68 X D H 3<5S+ 0 0 102 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.757 104.5 58.3 -58.8 -26.6 18.9 28.0 -1.8 64 69 X Q T <<5S- 0 0 143 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.226 126.2-104.3 -86.4 13.8 22.4 29.5 -2.4 65 70 X N T < 5 + 0 0 134 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.789 60.5 166.8 61.9 38.6 20.8 31.6 -5.3 66 71 X D >< - 0 0 64 -5,-1.8 4,-2.7 1,-0.1 -1,-0.2 -0.757 29.4-149.7 -85.2 123.7 22.3 29.4 -8.1 67 72 X S H > S+ 0 0 92 -2,-0.6 4,-1.7 1,-0.2 -1,-0.1 0.847 92.9 47.6 -61.9 -51.2 20.6 30.3 -11.4 68 73 X Q H > S+ 0 0 149 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.909 116.2 43.0 -53.2 -49.2 20.9 26.9 -13.0 69 74 X S H > S+ 0 0 6 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.848 109.3 57.4 -78.0 -31.7 19.6 25.0 -10.0 70 75 X L H X S+ 0 0 81 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.889 109.6 46.0 -61.7 -39.5 16.9 27.4 -9.3 71 76 X E H X S+ 0 0 87 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.915 111.1 51.6 -68.7 -44.0 15.6 26.8 -12.8 72 77 X L H X S+ 0 0 32 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.929 111.7 46.8 -53.4 -51.3 15.9 23.0 -12.5 73 78 X V H X S+ 0 0 19 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.884 112.8 50.8 -63.1 -40.9 14.0 23.0 -9.2 74 79 X H H X S+ 0 0 92 -4,-1.9 4,-2.5 -5,-0.2 -1,-0.2 0.920 110.4 46.7 -63.5 -45.9 11.3 25.2 -10.7 75 80 X R H X S+ 0 0 86 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.879 114.7 48.1 -67.4 -37.0 10.7 23.1 -13.8 76 81 X F H X S+ 0 0 1 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.918 113.2 46.2 -66.6 -46.5 10.6 19.9 -11.7 77 82 X Q H X S+ 0 0 61 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.901 112.4 51.9 -66.2 -43.1 8.1 21.4 -9.1 78 83 X E H X S+ 0 0 113 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.900 109.8 48.3 -54.5 -46.8 6.0 22.8 -11.9 79 84 X Y H < S+ 0 0 7 -4,-2.0 4,-0.5 1,-0.2 -2,-0.2 0.936 111.5 50.7 -65.4 -43.1 5.8 19.4 -13.7 80 85 X I H >< S+ 0 0 26 -4,-2.2 3,-0.8 1,-0.2 6,-0.2 0.868 111.3 48.4 -56.3 -45.3 4.9 17.7 -10.4 81 86 X D H 3< S+ 0 0 108 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.909 110.0 50.7 -64.1 -45.0 2.1 20.3 -9.8 82 87 X A T 3< S+ 0 0 62 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.495 117.2 42.5 -68.4 -9.7 0.7 19.9 -13.3 83 88 X H X + 0 0 38 -3,-0.8 3,-3.2 -4,-0.5 -1,-0.2 -0.332 59.6 165.7-140.0 59.1 0.6 16.1 -12.9 84 89 X P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.606 76.5 66.9 -57.8 -9.9 -0.7 15.1 -9.4 85 90 X E T 3 S+ 0 0 129 -3,-0.1 2,-0.4 2,-0.1 -5,-0.1 0.614 78.1 95.0 -85.8 -15.1 -1.1 11.6 -10.6 86 91 X T S < S- 0 0 10 -3,-3.2 2,-0.5 -6,-0.2 -36,-0.2 -0.644 77.5-133.9 -71.7 127.6 2.7 11.1 -11.0 87 92 X I E -c 50 0A 55 -38,-2.4 -36,-3.2 -2,-0.4 2,-0.6 -0.789 18.2-154.6 -86.4 126.7 4.1 9.5 -7.8 88 93 X V E -c 51 0A 21 -2,-0.5 2,-0.7 -38,-0.2 -36,-0.2 -0.922 11.5-133.9-108.1 117.5 7.2 11.3 -6.6 89 94 X L E S+c 52 0A 5 -38,-3.3 -36,-2.2 -2,-0.6 180,-0.1 -0.908 91.7 2.1-108.6 96.8 9.6 9.3 -4.5 90 95 X D S S- 0 0 7 -2,-0.7 -1,-0.3 178,-0.2 5,-0.2 0.711 84.4-119.3-128.3 163.8 10.0 11.4 -2.5 91 96 X P >> - 0 0 43 0, 0.0 4,-1.4 0, 0.0 3,-1.1 -0.069 28.4-122.2 -52.2 145.2 8.3 14.9 -2.3 92 97 X L H 3> S+ 0 0 6 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.837 109.9 57.7 -56.7 -40.2 10.5 17.9 -2.4 93 98 X P H 3> S+ 0 0 82 0, 0.0 4,-1.0 0, 0.0 -1,-0.2 0.743 103.8 56.1 -62.3 -19.3 9.4 19.3 1.1 94 99 X A H <> S+ 0 0 0 -3,-1.1 4,-2.5 2,-0.2 3,-0.3 0.931 106.5 47.5 -75.8 -47.7 10.5 16.0 2.6 95 100 X I H X S+ 0 0 6 -4,-1.4 4,-2.1 1,-0.2 5,-0.2 0.881 108.8 55.9 -53.8 -42.4 14.0 16.3 1.2 96 101 X R H < S+ 0 0 83 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.838 111.4 42.1 -69.3 -29.7 14.2 19.9 2.5 97 102 X T H >< S+ 0 0 34 -4,-1.0 7,-0.8 -3,-0.3 3,-0.7 0.917 116.3 47.9 -79.0 -42.7 13.4 18.9 6.0 98 103 X L H 3< S+ 0 0 2 -4,-2.5 194,-0.2 1,-0.2 -2,-0.2 0.732 103.7 60.4 -72.7 -24.6 15.6 15.8 6.0 99 104 X L T 3< S+ 0 0 16 -4,-2.1 57,-3.8 -5,-0.2 2,-0.6 0.750 99.6 63.7 -72.0 -22.9 18.7 17.6 4.6 100 105 X D B X> -D 155 0B 30 -3,-0.7 4,-3.1 -4,-0.4 3,-0.7 -0.901 69.2-158.9-111.8 114.4 18.8 19.9 7.5 101 106 X R H 3> S+ 0 0 0 53,-3.6 4,-2.7 -2,-0.6 5,-0.3 0.874 92.7 54.9 -63.3 -38.2 19.5 18.3 11.0 102 107 X S H 3> S+ 0 0 17 52,-0.2 4,-0.9 1,-0.2 -1,-0.3 0.877 114.5 42.7 -68.3 -21.8 18.1 21.1 13.0 103 108 X K H <> S+ 0 0 120 -3,-0.7 4,-2.7 -6,-0.2 3,-0.4 0.955 115.2 47.3 -83.2 -52.2 14.8 20.8 11.0 104 109 X S H X S+ 0 0 1 -4,-3.1 4,-2.3 -7,-0.8 -2,-0.2 0.902 112.6 49.0 -55.6 -39.2 14.7 17.0 11.1 105 110 X Y H X S+ 0 0 8 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.809 109.9 51.8 -71.6 -30.7 15.4 16.8 14.8 106 111 X E H X S+ 0 0 59 -4,-0.9 4,-1.9 -3,-0.4 5,-0.2 0.917 108.4 52.1 -68.1 -45.1 12.8 19.3 15.5 107 112 X L H X S+ 0 0 31 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.926 109.9 48.3 -51.2 -49.4 10.4 17.2 13.5 108 113 X I H X S+ 0 0 6 -4,-2.3 4,-3.2 1,-0.2 -1,-0.2 0.912 109.0 54.1 -57.0 -45.8 11.3 14.1 15.5 109 114 X R H X S+ 0 0 133 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.836 112.9 42.8 -58.5 -39.1 10.8 16.0 18.7 110 115 X K H X S+ 0 0 124 -4,-1.9 4,-1.0 2,-0.2 -1,-0.2 0.851 113.3 51.2 -77.3 -41.0 7.3 17.0 17.6 111 116 X I H X S+ 0 0 12 -4,-2.8 4,-2.8 -5,-0.2 3,-0.3 0.918 111.2 48.9 -59.7 -43.4 6.5 13.6 16.3 112 117 X E H X>S+ 0 0 19 -4,-3.2 4,-1.1 1,-0.2 5,-0.5 0.980 111.5 47.7 -63.2 -53.7 7.6 12.0 19.6 113 118 X A H <5S+ 0 0 77 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.645 114.8 49.5 -59.4 -18.6 5.5 14.5 21.7 114 119 X Y H <5S+ 0 0 182 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.893 103.2 58.5 -76.4 -49.7 2.6 13.7 19.3 115 120 X X H <5S- 0 0 38 -4,-2.8 -2,-0.2 1,-0.1 -3,-0.1 0.658 86.9-152.0 -59.3 -23.0 3.0 9.9 19.6 116 121 X E T <5 + 0 0 180 -4,-1.1 2,-0.5 1,-0.2 -3,-0.1 0.911 44.5 142.4 43.7 50.0 2.5 9.9 23.4 117 122 X D > < - 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