==== 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 TRANSFERASE 10-AUG-00 1E6C . COMPND 2 MOLECULE: SHIKIMATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ERWINIA CHRYSANTHEMI; . AUTHOR J.MACLEAN,T.KRELL,J.R.COGGINS,A.J.LAPTHORN . 340 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16414.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 77.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 19 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 170 50.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 0 0 0 0 2 2 2 4 0 0 0 0 0 0 0 0 0 2 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 6 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 A M 0 0 200 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 100.8 11.5 -12.7 5.1 2 2 A T + 0 0 70 2,-0.1 70,-2.2 69,-0.0 71,-0.3 0.409 360.0 124.9-154.5 -4.8 9.4 -9.9 4.2 3 3 A E - 0 0 105 68,-0.2 92,-0.2 1,-0.1 93,-0.1 -0.307 67.7 -99.8 -60.5 149.7 6.9 -9.1 6.9 4 4 A P - 0 0 8 0, 0.0 92,-1.9 0, 0.0 2,-0.6 -0.138 31.4-129.9 -64.4 154.5 6.9 -5.6 8.3 5 5 A I E -ab 74 96A 7 68,-2.5 70,-3.5 90,-0.2 2,-0.5 -0.969 18.3-151.6-108.4 119.2 8.7 -5.0 11.5 6 6 A F E -ab 75 97A 0 90,-3.3 92,-2.9 -2,-0.6 2,-0.5 -0.821 3.0-156.4 -92.6 127.6 6.7 -3.1 14.1 7 7 A M E -ab 76 98A 0 68,-3.0 70,-1.0 -2,-0.5 2,-0.3 -0.909 16.8-178.2-102.1 127.9 8.6 -1.0 16.6 8 8 A V E + b 0 99A 0 90,-3.1 92,-2.7 -2,-0.5 2,-0.3 -0.859 27.7 82.4-125.6 156.0 6.8 -0.4 19.9 9 9 A G S S- 0 0 0 -2,-0.3 72,-0.2 69,-0.3 2,-0.1 -0.870 78.5 -43.1 140.7 179.3 7.7 1.6 23.0 10 10 A A > - 0 0 9 90,-0.5 3,-0.6 -2,-0.3 5,-0.3 -0.465 62.5-102.8 -74.0 159.1 7.5 5.2 24.2 11 11 A R T 3 S+ 0 0 79 1,-0.2 -1,-0.1 -2,-0.1 67,-0.0 -0.352 103.7 45.4 -78.9 154.2 8.4 8.1 22.0 12 12 A G T 3 S+ 0 0 61 1,-0.1 -1,-0.2 -2,-0.0 -2,-0.0 0.657 82.6 102.9 86.2 14.9 11.9 9.6 22.6 13 13 A C S < S- 0 0 4 -3,-0.6 -2,-0.1 89,-0.0 -1,-0.1 -0.002 105.3 -88.8-115.9 23.9 13.6 6.3 22.9 14 14 A G S > S+ 0 0 23 140,-0.1 4,-2.7 4,-0.1 5,-0.4 0.574 79.3 140.8 78.8 20.9 15.2 6.3 19.5 15 15 A M H > S+ 0 0 3 -5,-0.3 4,-2.8 1,-0.2 5,-0.2 0.920 75.7 46.0 -57.2 -48.6 12.4 4.7 17.5 16 16 A T H > S+ 0 0 44 2,-0.2 4,-2.7 3,-0.2 5,-0.3 0.964 116.5 42.0 -59.8 -52.1 13.0 7.0 14.5 17 17 A T H > S+ 0 0 87 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.950 120.9 42.5 -59.2 -50.3 16.9 6.7 14.4 18 18 A V H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.945 114.6 51.9 -63.0 -43.1 16.8 2.9 15.0 19 19 A G H X S+ 0 0 0 -4,-2.8 4,-2.8 -5,-0.4 -2,-0.2 0.920 111.9 44.1 -59.9 -51.9 13.9 2.4 12.6 20 20 A R H X S+ 0 0 129 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.892 115.5 48.1 -63.6 -45.2 15.5 4.3 9.7 21 21 A E H X S+ 0 0 73 -4,-2.2 4,-2.4 -5,-0.3 -2,-0.2 0.939 112.7 48.4 -58.9 -47.5 18.9 2.6 10.3 22 22 A L H X S+ 0 0 0 -4,-2.9 4,-1.2 -5,-0.2 6,-0.2 0.944 110.7 51.3 -58.4 -47.2 17.2 -0.8 10.4 23 23 A A H >X>S+ 0 0 5 -4,-2.8 5,-2.9 -5,-0.2 4,-0.9 0.927 108.6 52.8 -54.4 -46.4 15.2 0.0 7.3 24 24 A R H ><5S+ 0 0 173 -4,-2.7 3,-0.9 1,-0.2 -2,-0.2 0.921 107.7 50.5 -58.4 -42.4 18.5 1.0 5.5 25 25 A A H 3<5S+ 0 0 54 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.705 118.0 38.4 -71.0 -21.9 20.2 -2.3 6.5 26 26 A L H <<5S- 0 0 46 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.379 109.0-113.7-103.0 -9.4 17.3 -4.4 5.1 27 27 A G T <<5S+ 0 0 67 -4,-0.9 2,-0.2 -3,-0.9 -3,-0.2 0.865 73.0 139.5 74.8 30.9 16.4 -2.4 2.0 28 28 A Y < - 0 0 41 -5,-2.9 2,-0.4 -6,-0.2 45,-0.2 -0.664 55.3-115.8-102.6 168.9 13.1 -1.6 3.7 29 29 A E E -c 73 0A 110 43,-2.5 45,-2.0 -2,-0.2 2,-0.4 -0.859 25.5-133.0-103.2 133.3 11.1 1.6 3.8 30 30 A F E +c 74 0A 31 -2,-0.4 2,-0.3 43,-0.2 45,-0.2 -0.714 30.1 170.1 -89.6 134.2 10.6 3.4 7.2 31 31 A V E -c 75 0A 20 43,-2.3 45,-2.9 -2,-0.4 2,-0.4 -0.940 19.6-151.0-139.4 160.8 7.1 4.6 8.1 32 32 A D E > -c 76 0A 13 -2,-0.3 4,-2.1 43,-0.2 3,-0.3 -0.981 11.3-149.7-143.9 117.4 5.6 6.0 11.4 33 33 A T H > S+ 0 0 0 43,-2.8 4,-2.2 -2,-0.4 44,-0.2 0.787 99.3 56.5 -56.1 -36.5 1.9 5.7 12.4 34 34 A D H > S+ 0 0 53 42,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.902 108.9 45.4 -68.0 -35.4 2.0 9.0 14.3 35 35 A I H > S+ 0 0 65 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.887 110.9 54.2 -68.3 -40.1 3.2 10.9 11.2 36 36 A F H X S+ 0 0 66 -4,-2.1 4,-1.7 1,-0.2 5,-0.2 0.932 109.6 48.9 -59.4 -44.2 0.5 9.1 9.1 37 37 A M H X>S+ 0 0 10 -4,-2.2 4,-3.3 2,-0.2 5,-0.6 0.920 108.8 50.6 -65.6 -40.4 -2.0 10.3 11.6 38 38 A Q H X5S+ 0 0 75 -4,-2.2 4,-1.0 1,-0.2 -1,-0.2 0.913 113.6 48.2 -60.0 -43.2 -0.8 14.0 11.5 39 39 A H H <5S+ 0 0 148 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.777 125.3 25.7 -66.5 -41.2 -1.0 13.8 7.7 40 40 A T H <5S+ 0 0 85 -4,-1.7 -2,-0.2 -3,-0.2 -3,-0.2 0.701 134.7 28.5 -98.5 -24.4 -4.5 12.3 7.5 41 41 A S H <5S- 0 0 23 -4,-3.3 3,-0.3 1,-0.3 -3,-0.2 0.376 109.2-112.4-117.4 1.7 -6.2 13.4 10.8 42 42 A G << - 0 0 36 -4,-1.0 -1,-0.3 -5,-0.6 -2,-0.2 -0.211 35.9 -63.7 91.3 176.4 -4.4 16.6 11.5 43 43 A M S S+ 0 0 41 282,-0.3 2,-0.4 -4,-0.1 -1,-0.2 0.433 102.8 64.5 -84.5 -6.2 -2.0 18.0 14.0 44 44 A T > - 0 0 18 -3,-0.3 4,-1.0 1,-0.1 5,-0.1 -0.958 56.0-153.5-125.3 148.9 -4.0 17.8 17.2 45 45 A V H > S+ 0 0 13 -2,-0.4 4,-2.8 1,-0.2 5,-0.3 0.884 99.3 66.5 -70.3 -41.0 -5.6 15.2 19.4 46 46 A A H > S+ 0 0 36 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.840 99.0 47.6 -52.0 -50.7 -8.1 17.9 20.4 47 47 A D H > S+ 0 0 121 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.870 114.6 46.1 -60.2 -40.2 -9.8 18.2 16.9 48 48 A V H X S+ 0 0 7 -4,-1.0 4,-2.9 2,-0.2 5,-0.5 0.945 115.1 45.3 -67.9 -51.3 -10.2 14.5 16.5 49 49 A V H X S+ 0 0 28 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.921 112.9 51.3 -62.0 -43.2 -11.6 13.8 20.0 50 50 A A H < S+ 0 0 88 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.867 119.9 35.5 -58.5 -42.1 -13.9 16.8 19.7 51 51 A A H < S+ 0 0 79 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.768 140.5 8.4 -79.6 -38.0 -15.3 15.6 16.3 52 52 A E H X S- 0 0 87 -4,-2.9 4,-1.0 -5,-0.2 -3,-0.2 0.384 95.6-126.7-130.1 1.0 -15.2 11.8 16.9 53 53 A G H X - 0 0 23 -4,-2.1 4,-2.2 -5,-0.5 3,-0.4 0.073 45.8 -60.3 74.6-179.4 -14.4 11.0 20.5 54 54 A W H > S+ 0 0 27 1,-0.3 4,-3.3 2,-0.2 5,-0.3 0.891 137.1 55.9 -61.0 -40.0 -11.7 8.8 22.0 55 55 A P H > S+ 0 0 97 0, 0.0 4,-1.5 0, 0.0 -1,-0.3 0.900 109.0 47.4 -60.9 -32.8 -13.2 5.8 20.2 56 56 A G H X S+ 0 0 2 -4,-1.0 4,-2.1 -3,-0.4 -2,-0.2 0.891 110.9 51.3 -79.9 -27.2 -12.8 7.7 16.9 57 57 A F H X S+ 0 0 17 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.956 112.5 45.9 -66.2 -51.9 -9.2 8.7 17.8 58 58 A R H X S+ 0 0 11 -4,-3.3 4,-2.2 1,-0.2 -1,-0.2 0.782 110.8 54.0 -57.3 -40.0 -8.4 5.0 18.5 59 59 A R H X S+ 0 0 153 -4,-1.5 4,-2.5 -5,-0.3 -1,-0.2 0.896 108.0 48.2 -61.6 -42.9 -10.1 4.0 15.3 60 60 A R H X S+ 0 0 76 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.926 112.6 50.5 -64.9 -34.5 -8.0 6.4 13.2 61 61 A E H X S+ 0 0 5 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.927 110.9 47.3 -68.4 -44.4 -4.9 5.0 14.9 62 62 A S H X S+ 0 0 15 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.908 112.8 50.1 -66.2 -39.2 -5.9 1.4 14.2 63 63 A E H X S+ 0 0 106 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.914 108.4 52.5 -68.7 -34.5 -6.6 2.3 10.6 64 64 A A H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.927 108.2 51.4 -65.1 -41.9 -3.2 4.0 10.3 65 65 A L H X S+ 0 0 1 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.950 113.6 43.7 -59.5 -46.5 -1.5 0.9 11.6 66 66 A Q H < S+ 0 0 127 -4,-2.1 3,-0.3 1,-0.2 -2,-0.2 0.921 112.3 54.0 -69.0 -35.1 -3.3 -1.3 9.1 67 67 A A H < S+ 0 0 54 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.850 113.4 38.1 -68.7 -42.1 -2.7 1.1 6.2 68 68 A V H < S+ 0 0 6 -4,-2.2 2,-2.0 1,-0.1 -1,-0.2 0.595 89.5 98.9 -86.7 -11.4 1.1 1.5 6.6 69 69 A A < + 0 0 15 -4,-1.2 -1,-0.1 -3,-0.3 3,-0.1 -0.402 50.8 134.8 -75.8 65.5 1.8 -2.2 7.5 70 70 A T - 0 0 58 -2,-2.0 3,-0.5 1,-0.2 -2,-0.0 -0.481 62.5 -71.6-111.2 166.4 2.9 -3.5 4.0 71 71 A P S S+ 0 0 77 0, 0.0 -68,-0.2 0, 0.0 -1,-0.2 -0.262 112.4 26.4 -55.2 155.4 5.8 -5.8 3.2 72 72 A N S S+ 0 0 72 -70,-2.2 -43,-2.5 1,-0.2 2,-0.4 0.868 95.1 122.5 58.1 44.5 9.4 -4.5 3.4 73 73 A R E - c 0 29A 51 -3,-0.5 -68,-2.5 -71,-0.3 2,-0.5 -0.980 54.8-150.0-136.1 143.4 8.6 -1.8 5.9 74 74 A V E -ac 5 30A 0 -45,-2.0 -43,-2.3 -2,-0.4 2,-0.6 -0.973 28.8-157.2-103.6 117.2 9.9 -0.9 9.4 75 75 A V E -ac 6 31A 0 -70,-3.5 -68,-3.0 -2,-0.5 2,-0.3 -0.917 9.9-158.0-108.7 112.3 6.9 0.7 11.2 76 76 A A E -ac 7 32A 0 -45,-2.9 -43,-2.8 -2,-0.6 2,-0.3 -0.630 20.2-156.4 -80.6 139.3 7.3 3.1 14.2 77 77 A T - 0 0 0 -70,-1.0 -62,-0.1 -2,-0.3 -68,-0.0 -0.870 21.5 -93.2-116.5 157.1 4.1 3.3 16.3 78 78 A G > - 0 0 3 -2,-0.3 3,-2.1 1,-0.1 4,-0.4 -0.222 39.8-111.3 -65.7 153.8 2.6 5.8 18.7 79 79 A G T 3 S+ 0 0 6 1,-0.3 3,-0.4 2,-0.1 -70,-0.1 0.832 119.2 47.8 -60.1 -31.8 3.4 5.4 22.4 80 80 A G T > S+ 0 0 2 1,-0.2 3,-1.5 2,-0.1 4,-0.3 0.300 79.1 101.4 -90.4 10.5 -0.3 4.4 23.0 81 81 A M G X S+ 0 0 0 -3,-2.1 3,-0.9 1,-0.3 6,-0.2 0.871 79.4 54.9 -64.9 -28.0 -0.7 1.9 20.1 82 82 A V G 3 S+ 0 0 0 -4,-0.4 -1,-0.3 -3,-0.4 6,-0.2 0.568 83.7 88.3 -81.8 -9.2 -0.4 -1.1 22.4 83 83 A L G < S+ 0 0 26 -3,-1.5 2,-0.5 1,-0.1 -1,-0.2 0.757 80.9 62.1 -64.6 -28.9 -3.2 0.1 24.7 84 84 A L S X> S- 0 0 55 -3,-0.9 3,-1.4 -4,-0.3 4,-1.4 -0.891 77.8-141.0 -99.6 130.7 -5.9 -1.6 22.6 85 85 A E H 3> S+ 0 0 115 -2,-0.5 4,-3.0 1,-0.3 5,-0.2 0.837 99.1 62.5 -54.2 -38.8 -5.8 -5.4 22.3 86 86 A Q H 3> S+ 0 0 114 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.846 103.7 49.1 -57.5 -38.3 -6.9 -5.4 18.7 87 87 A N H <> S+ 0 0 3 -3,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.894 110.9 49.5 -68.3 -42.7 -3.7 -3.5 17.7 88 88 A R H X S+ 0 0 36 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.916 112.9 47.6 -57.9 -47.2 -1.5 -5.9 19.7 89 89 A Q H X S+ 0 0 115 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.928 111.0 51.1 -62.5 -41.3 -3.2 -8.8 18.0 90 90 A F H X S+ 0 0 37 -4,-2.1 4,-1.5 -5,-0.2 -2,-0.2 0.913 110.2 49.6 -58.8 -44.0 -2.8 -7.2 14.5 91 91 A M H X S+ 0 0 0 -4,-2.2 4,-1.5 1,-0.2 3,-0.3 0.925 112.1 46.2 -64.2 -51.2 0.9 -6.6 15.1 92 92 A R H < S+ 0 0 112 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.809 114.4 49.1 -61.6 -38.9 1.7 -10.1 16.1 93 93 A A H < S+ 0 0 80 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.673 117.4 38.2 -72.9 -26.8 -0.4 -11.6 13.3 94 94 A H H < S- 0 0 89 -4,-1.5 2,-0.3 -3,-0.3 -2,-0.2 0.537 121.5 -29.3-105.2 -8.5 1.2 -9.4 10.5 95 95 A G S < S- 0 0 4 -4,-1.5 2,-0.4 -5,-0.2 -90,-0.2 -0.910 78.4 -47.0-179.2-166.1 4.9 -9.1 11.4 96 96 A T E -b 5 0A 26 -92,-1.9 -90,-3.3 -2,-0.3 2,-0.5 -0.841 44.1-148.8 -95.4 130.3 7.7 -9.0 13.9 97 97 A V E -b 6 0A 0 -2,-0.4 51,-2.5 -92,-0.2 52,-2.3 -0.952 11.0-172.0-109.4 123.3 7.4 -6.8 17.0 98 98 A V E -bd 7 149A 0 -92,-2.9 -90,-3.1 -2,-0.5 2,-0.7 -0.959 11.5-151.5-113.3 123.3 10.4 -5.1 18.7 99 99 A Y E -bd 8 150A 3 50,-2.8 52,-2.5 -2,-0.5 2,-1.2 -0.891 4.4-151.6 -95.9 118.5 10.0 -3.3 22.0 100 100 A L E - d 0 151A 1 -92,-2.7 -90,-0.5 -2,-0.7 2,-0.3 -0.662 29.2-150.5 -86.3 93.7 12.5 -0.5 22.5 101 101 A F E + d 0 152A 48 50,-2.5 52,-2.2 -2,-1.2 53,-0.4 -0.525 30.0 165.9 -81.8 135.9 12.5 -0.7 26.3 102 102 A A - 0 0 3 -2,-0.3 5,-0.1 51,-0.2 -92,-0.1 -0.982 45.3-104.7-138.1 125.4 13.1 2.1 28.7 103 103 A P >> - 0 0 44 0, 0.0 4,-2.0 0, 0.0 3,-1.0 -0.235 22.9-122.6 -50.9 142.3 12.3 1.6 32.4 104 104 A A H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.883 113.7 59.3 -56.8 -31.1 9.1 3.3 33.7 105 105 A E H 3> S+ 0 0 116 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.871 105.2 48.3 -65.0 -36.8 11.3 5.0 36.3 106 106 A E H <> S+ 0 0 5 -3,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.869 109.4 52.1 -72.1 -41.0 13.4 6.6 33.5 107 107 A L H X S+ 0 0 20 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.902 109.5 50.4 -61.0 -41.0 10.3 7.8 31.6 108 108 A A H X S+ 0 0 9 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.898 109.0 50.9 -61.0 -42.3 9.0 9.4 34.8 109 109 A L H X S+ 0 0 36 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.839 107.9 54.2 -63.5 -34.0 12.4 11.2 35.3 110 110 A R H X S+ 0 0 56 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.899 107.9 48.8 -68.0 -38.9 12.1 12.4 31.7 111 111 A L H X S+ 0 0 48 -4,-2.1 4,-1.4 2,-0.2 3,-0.3 0.977 112.2 48.7 -64.3 -47.8 8.6 13.9 32.4 112 112 A Q H >X S+ 0 0 33 -4,-2.5 4,-2.9 1,-0.2 3,-0.8 0.936 108.8 53.7 -56.7 -46.9 10.0 15.6 35.5 113 113 A A H 3< S+ 0 0 10 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.860 111.7 45.3 -54.8 -43.0 13.0 17.0 33.6 114 114 A S H 3< S+ 0 0 30 -4,-2.0 -1,-0.3 -3,-0.3 -2,-0.2 0.696 126.4 27.9 -76.4 -17.8 10.7 18.5 31.0 115 115 A L H << S+ 0 0 16 -4,-1.4 2,-0.4 -3,-0.8 -2,-0.2 0.619 114.2 41.6-119.2 -28.2 8.2 20.0 33.6 116 116 A Q < - 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