==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 05-OCT-98 1BXK . COMPND 2 MOLECULE: PROTEIN (DTDP-GLUCOSE 4,6-DEHYDRATASE); . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.B.THODEN,A.D.HEGEMAN,P.A.FREY,H.M.HOLDEN . 685 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28063.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 468 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 90 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 43 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 236 34.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 5 1 0 2 1 3 0 2 4 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 3 8 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 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 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 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 0 154 0, 0.0 2,-0.2 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 133.6 11.2 33.3 -7.4 2 2 A R - 0 0 98 74,-0.0 26,-3.0 73,-0.0 2,-0.6 -0.567 360.0-146.4 -81.7 145.0 13.2 33.7 -4.2 3 3 A K E -a 28 0A 71 -2,-0.2 73,-3.1 24,-0.2 74,-1.3 -0.971 21.2-164.1-114.0 108.7 15.8 31.2 -3.1 4 4 A I E -ab 29 77A 1 24,-2.6 26,-2.3 -2,-0.6 2,-0.6 -0.858 11.0-148.7-102.4 128.6 15.7 31.0 0.7 5 5 A L E -ab 30 78A 0 72,-2.7 74,-3.1 -2,-0.5 2,-0.5 -0.843 17.2-169.2 -96.0 119.1 18.4 29.5 2.7 6 6 A I E > -ab 31 79A 0 24,-2.3 26,-2.6 -2,-0.6 3,-0.7 -0.945 8.7-156.4-114.6 119.7 17.1 28.0 5.9 7 7 A T E 3 S+ab 32 80A 0 72,-2.5 74,-1.2 -2,-0.5 26,-0.2 -0.672 84.2 21.5 -88.6 148.3 19.4 26.8 8.7 8 8 A G T > S+ 0 0 10 24,-1.9 3,-2.1 -2,-0.3 6,-0.4 0.736 78.8 151.9 67.5 23.6 18.0 24.1 11.0 9 9 A G T < + 0 0 0 -3,-0.7 9,-0.2 23,-0.5 24,-0.1 0.619 65.0 55.0 -62.1 -15.7 15.5 23.2 8.3 10 10 A A T 3 S+ 0 0 1 22,-0.1 30,-1.7 4,-0.1 -1,-0.3 0.292 93.1 94.1-100.7 8.9 15.2 19.6 9.4 11 11 A G S <> S- 0 0 16 -3,-2.1 4,-2.0 28,-0.2 5,-0.2 -0.146 95.1 -86.8 -89.3-172.1 14.2 20.6 13.0 12 12 A F H > S+ 0 0 40 2,-0.2 4,-1.4 3,-0.1 179,-0.0 0.985 124.4 26.3 -62.6 -63.8 10.8 21.0 14.4 13 13 A I H > S+ 0 0 37 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.932 122.0 56.0 -66.7 -44.9 10.0 24.6 13.4 14 14 A G H > S+ 0 0 3 -6,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.886 104.9 50.3 -54.3 -43.1 12.3 24.6 10.5 15 15 A S H X S+ 0 0 0 -4,-2.0 4,-2.6 -7,-0.2 -1,-0.2 0.894 108.0 53.5 -67.8 -36.3 10.7 21.6 8.8 16 16 A A H X S+ 0 0 5 -4,-1.4 4,-1.7 -5,-0.2 -1,-0.2 0.864 109.6 49.5 -63.9 -32.9 7.3 23.1 9.1 17 17 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.909 109.7 50.7 -70.8 -42.5 8.6 26.3 7.4 18 18 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 -9,-0.2 5,-0.3 0.928 110.2 49.6 -61.7 -43.8 10.1 24.3 4.6 19 19 A R H X S+ 0 0 22 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.921 109.6 51.6 -63.4 -37.6 6.9 22.4 4.0 20 20 A Y H X S+ 0 0 42 -4,-1.7 4,-3.1 -5,-0.2 5,-0.2 0.939 108.9 50.2 -64.3 -44.4 5.0 25.6 3.9 21 21 A I H X S+ 0 0 0 -4,-2.4 4,-1.4 2,-0.2 6,-0.4 0.934 115.5 41.3 -62.4 -45.0 7.2 27.2 1.4 22 22 A I H < S+ 0 0 9 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.966 122.4 40.0 -68.6 -46.6 7.1 24.3 -1.0 23 23 A N H < S+ 0 0 110 -4,-2.6 -2,-0.2 -5,-0.3 -3,-0.2 0.898 129.1 23.6 -70.6 -41.4 3.5 23.7 -0.6 24 24 A E H < S+ 0 0 124 -4,-3.1 2,-0.2 -5,-0.3 -1,-0.2 0.354 117.4 51.6-112.3 10.0 2.0 27.1 -0.4 25 25 A T < - 0 0 20 -4,-1.4 -4,-0.0 -5,-0.2 0, 0.0 -0.767 68.6-130.4-132.3-179.6 4.5 29.3 -2.2 26 26 A S S S+ 0 0 93 -2,-0.2 -4,-0.1 2,-0.1 2,-0.1 0.139 73.7 110.7-113.5 9.3 6.4 29.4 -5.5 27 27 A D - 0 0 10 -6,-0.4 2,-0.3 -26,-0.1 -24,-0.2 -0.348 60.8-128.2 -84.0 169.2 9.7 29.9 -3.8 28 28 A A E -a 3 0A 4 -26,-3.0 -24,-2.6 -2,-0.1 2,-0.3 -0.748 17.3-151.7-113.8 159.8 12.7 27.7 -3.5 29 29 A V E -ac 4 53A 3 23,-3.2 25,-0.7 -2,-0.3 2,-0.4 -0.974 15.0-162.5-136.5 153.1 14.7 26.5 -0.5 30 30 A V E -ac 5 54A 0 -26,-2.3 -24,-2.3 -2,-0.3 2,-0.4 -0.978 23.1-152.1-131.3 107.8 18.2 25.4 0.5 31 31 A V E -ac 6 55A 0 23,-2.9 25,-2.8 -2,-0.4 2,-0.5 -0.760 7.6-165.4 -88.5 132.5 18.3 23.7 3.8 32 32 A V E +ac 7 56A 1 -26,-2.6 -24,-1.9 -2,-0.4 -23,-0.5 -0.971 27.9 145.0-120.7 104.3 21.4 23.8 5.8 33 33 A D - 0 0 16 23,-2.1 26,-0.1 -2,-0.5 25,-0.1 -0.979 41.8-156.8-146.8 130.9 21.4 21.3 8.6 34 34 A K - 0 0 84 -2,-0.3 25,-0.1 23,-0.2 23,-0.1 0.536 45.9-125.3 -81.1 -10.4 24.2 19.2 10.1 35 35 A L + 0 0 44 23,-0.2 24,-0.0 5,-0.0 -2,-0.0 0.981 40.9 174.2 63.2 66.7 21.6 16.7 11.4 36 36 A T > - 0 0 44 1,-0.1 3,-1.8 4,-0.0 -1,-0.0 -0.164 59.2 -71.1 -81.0-168.9 22.2 16.4 15.1 37 37 A Y T 3 S+ 0 0 56 1,-0.3 -1,-0.1 3,-0.0 -2,-0.0 0.754 136.3 57.6 -53.6 -26.5 19.8 14.3 17.3 38 38 A A T 3 S+ 0 0 36 158,-0.0 -1,-0.3 2,-0.0 2,-0.2 0.640 90.2 87.5 -82.6 -17.9 17.2 17.1 16.8 39 39 A G < - 0 0 7 -3,-1.8 2,-0.3 -28,-0.1 -28,-0.2 -0.604 52.0-176.9 -87.7 147.7 17.2 16.8 13.0 40 40 A N > - 0 0 3 -30,-1.7 3,-2.1 -2,-0.2 4,-0.4 -0.831 18.7-164.6-149.1 103.3 14.9 14.4 11.1 41 41 A L G >> S+ 0 0 32 297,-0.4 3,-1.4 1,-0.3 4,-0.9 0.786 90.0 68.7 -59.5 -20.5 15.0 14.0 7.3 42 42 A M G 34 S+ 0 0 57 1,-0.3 -1,-0.3 296,-0.2 287,-0.0 0.751 88.6 62.6 -71.9 -23.7 11.7 12.3 7.5 43 43 A S G <4 S+ 0 0 3 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.643 108.6 45.0 -75.1 -11.1 10.0 15.5 8.5 44 44 A L T X> S+ 0 0 2 -3,-1.4 3,-2.0 -4,-0.4 4,-1.4 0.546 86.1 93.8-103.7 -17.1 11.1 16.8 5.1 45 45 A A T 3< S+ 0 0 45 -4,-0.9 4,-0.5 1,-0.3 3,-0.4 0.842 72.8 65.9 -45.4 -48.1 10.1 13.8 3.0 46 46 A P T 34 S+ 0 0 78 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.755 119.9 20.8 -51.9 -26.4 6.7 15.1 2.1 47 47 A V T X4 S+ 0 0 6 -3,-2.0 3,-2.2 1,-0.1 -2,-0.2 0.437 91.8 103.6-123.5 -2.9 8.3 17.9 -0.0 48 48 A A T 3< S+ 0 0 31 -4,-1.4 -3,-0.1 -3,-0.4 5,-0.1 0.661 74.1 64.6 -57.1 -17.6 11.8 16.6 -0.7 49 49 A Q T 3 S+ 0 0 185 -4,-0.5 -1,-0.3 3,-0.1 2,-0.1 0.553 75.1 109.1 -90.2 -1.3 11.0 15.7 -4.2 50 50 A S S X S- 0 0 31 -3,-2.2 3,-1.3 1,-0.1 -3,-0.0 -0.448 71.2-135.1 -69.9 148.1 10.3 19.3 -5.4 51 51 A E T 3 S+ 0 0 202 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.1 0.553 107.7 66.1 -75.5 -9.0 12.9 20.8 -7.7 52 52 A R T 3 S+ 0 0 70 -25,-0.1 -23,-3.2 -24,-0.1 2,-0.4 0.293 89.4 88.6 -90.5 4.0 12.5 23.8 -5.5 53 53 A F E < +c 29 0A 37 -3,-1.3 2,-0.3 -25,-0.2 -23,-0.2 -0.888 49.3 168.9-110.0 139.1 14.1 21.8 -2.7 54 54 A A E -c 30 0A 28 -25,-0.7 -23,-2.9 -2,-0.4 2,-0.4 -0.997 14.9-156.1-144.9 141.5 17.8 21.5 -1.8 55 55 A F E -c 31 0A 59 -2,-0.3 2,-0.4 -25,-0.2 -23,-0.2 -0.974 8.2-176.7-126.8 135.4 19.6 20.0 1.1 56 56 A E E -c 32 0A 29 -25,-2.8 -23,-2.1 -2,-0.4 2,-1.6 -0.982 18.5-149.8-131.4 113.7 23.1 20.7 2.4 57 57 A K + 0 0 136 -2,-0.4 2,-0.4 -25,-0.2 -23,-0.2 -0.683 49.4 140.9 -83.9 82.2 24.3 18.7 5.4 58 58 A V - 0 0 5 -2,-1.6 2,-0.5 -25,-0.1 -23,-0.2 -0.970 53.2-127.7-131.9 144.3 26.5 21.5 6.7 59 59 A D > - 0 0 47 -2,-0.4 3,-2.5 -26,-0.1 7,-0.2 -0.797 17.7-137.9 -91.1 129.9 27.4 22.9 10.1 60 60 A I T 3 S+ 0 0 5 -2,-0.5 -1,-0.1 1,-0.3 48,-0.0 0.603 103.5 65.4 -61.6 -12.3 26.9 26.6 10.4 61 61 A C T 3 S+ 0 0 28 1,-0.1 2,-1.1 46,-0.1 -1,-0.3 0.518 78.8 92.4 -89.3 -3.4 30.2 26.7 12.3 62 62 A D <> - 0 0 65 -3,-2.5 4,-2.5 1,-0.2 5,-0.2 -0.762 55.8-172.5 -97.6 96.9 32.1 25.6 9.2 63 63 A R H > S+ 0 0 89 -2,-1.1 4,-2.3 1,-0.2 -1,-0.2 0.851 82.8 49.6 -50.8 -44.9 33.2 28.8 7.5 64 64 A A H > S+ 0 0 50 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.923 112.6 45.3 -65.3 -46.3 34.5 27.0 4.4 65 65 A E H > S+ 0 0 65 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.875 112.5 51.4 -67.2 -38.5 31.4 25.0 3.8 66 66 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-0.3 0.934 108.2 53.1 -64.0 -40.5 29.1 28.0 4.4 67 67 A A H X S+ 0 0 36 -4,-2.3 4,-1.9 -5,-0.2 5,-0.2 0.933 109.6 49.0 -59.6 -41.2 31.2 29.9 1.9 68 68 A R H X S+ 0 0 61 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.950 110.1 50.0 -65.6 -43.5 30.7 27.1 -0.6 69 69 A V H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.4 0.906 111.1 47.1 -61.5 -44.0 26.9 26.9 -0.1 70 70 A F H X S+ 0 0 3 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.924 115.4 46.8 -63.7 -41.5 26.3 30.7 -0.5 71 71 A T H < S+ 0 0 99 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.918 116.6 43.4 -67.6 -38.3 28.4 30.8 -3.5 72 72 A E H < S+ 0 0 121 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.857 126.1 27.4 -77.2 -39.1 26.8 27.7 -5.1 73 73 A H H < S- 0 0 29 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.691 85.1-151.0 -97.8 -21.6 23.1 28.4 -4.4 74 74 A Q < - 0 0 99 -4,-1.8 -71,-0.2 -5,-0.4 -4,-0.1 0.924 17.7-155.7 44.7 70.9 23.0 32.2 -4.2 75 75 A P - 0 0 0 0, 0.0 -71,-0.2 0, 0.0 -1,-0.1 -0.256 18.6-152.0 -69.7 158.7 20.2 32.7 -1.9 76 76 A D S S+ 0 0 41 -73,-3.1 52,-1.0 1,-0.3 2,-0.3 0.543 81.9 19.6-101.1 -18.6 18.2 35.9 -1.9 77 77 A C E -bd 4 128A 7 -74,-1.3 -72,-2.7 50,-0.2 2,-0.4 -0.993 65.7-143.6-151.4 154.4 17.3 35.5 1.8 78 78 A V E -bd 5 129A 0 50,-2.6 52,-3.3 -2,-0.3 2,-0.5 -0.993 8.0-170.7-126.1 130.4 18.5 33.8 4.9 79 79 A M E -bd 6 130A 0 -74,-3.1 -72,-2.5 -2,-0.4 2,-0.9 -0.990 14.2-158.1-118.7 112.7 16.2 32.3 7.6 80 80 A H E +bd 7 131A 0 50,-2.8 52,-1.7 -2,-0.5 -72,-0.1 -0.762 36.6 140.3-105.2 97.3 18.3 31.2 10.6 81 81 A L + 0 0 24 -74,-1.2 -73,-0.2 -2,-0.9 -1,-0.2 0.517 30.9 121.6-108.5 -6.6 16.7 28.7 12.9 82 82 A A + 0 0 18 -50,-0.1 2,-0.3 22,-0.1 50,-0.1 -0.396 34.0 142.9 -64.5 129.4 19.6 26.4 13.7 83 83 A A - 0 0 43 -2,-0.1 2,-0.6 -75,-0.0 14,-0.1 -0.975 47.4-121.5-159.6 158.5 20.3 26.2 17.5 84 84 A E - 0 0 15 -2,-0.3 17,-0.1 13,-0.2 -2,-0.0 -0.938 18.6-176.0-111.4 117.1 21.3 23.8 20.2 85 85 A S + 0 0 57 -2,-0.6 2,-0.5 2,-0.0 -1,-0.1 0.654 57.8 91.1 -84.9 -19.9 18.8 23.3 23.0 86 86 A H - 0 0 70 74,-0.0 2,-0.7 1,-0.0 11,-0.4 -0.673 58.6-159.5 -87.0 134.0 20.9 21.0 25.1 87 87 A V + 0 0 51 -2,-0.5 2,-0.3 9,-0.1 73,-0.1 -0.911 23.6 163.2-109.0 111.0 23.2 22.4 27.7 88 88 A D - 0 0 105 -2,-0.7 9,-0.2 1,-0.1 7,-0.1 -0.883 40.2-100.0-125.7 154.2 26.0 19.9 28.6 89 89 A R - 0 0 185 -2,-0.3 2,-0.3 6,-0.1 -1,-0.1 -0.198 32.6-162.9 -63.2 164.4 29.3 20.3 30.4 90 90 A S - 0 0 26 5,-0.1 3,-0.2 1,-0.0 5,-0.1 -0.865 16.7-174.0-159.7 114.3 32.4 20.6 28.4 91 91 A I S S+ 0 0 129 -2,-0.3 2,-0.3 1,-0.2 -1,-0.0 0.508 83.4 38.4 -87.3 -14.0 36.0 20.0 29.8 92 92 A D S S- 0 0 126 1,-0.3 -1,-0.2 314,-0.1 313,-0.1 -0.903 120.6 -18.2-142.3 108.9 37.7 21.0 26.6 93 93 A G S S- 0 0 35 -2,-0.3 -1,-0.3 311,-0.3 2,-0.1 -0.072 98.8 -42.0 83.6 170.1 36.4 23.8 24.4 94 94 A P - 0 0 35 0, 0.0 -3,-0.1 0, 0.0 -2,-0.0 -0.385 63.1-107.1 -70.9 151.4 33.0 25.4 24.5 95 95 A A >> - 0 0 6 -5,-0.1 4,-2.4 1,-0.1 3,-0.6 -0.333 36.7-102.7 -71.4 161.2 29.9 23.2 24.8 96 96 A A H 3>>S+ 0 0 51 1,-0.2 4,-3.6 2,-0.2 5,-0.5 0.802 119.3 59.2 -55.9 -39.6 27.7 22.8 21.6 97 97 A F H 3>5S+ 0 0 2 -11,-0.4 4,-1.4 1,-0.2 5,-0.4 0.875 112.3 41.9 -61.3 -35.3 25.0 25.3 22.8 98 98 A I H <>>S+ 0 0 0 -3,-0.6 4,-2.0 3,-0.2 5,-1.9 0.932 118.1 44.9 -74.2 -48.9 27.8 28.0 22.9 99 99 A E H <>S+ 0 0 58 -4,-2.4 5,-2.0 3,-0.2 -2,-0.2 0.950 123.1 33.7 -61.8 -50.9 29.5 27.0 19.8 100 100 A T H <5S+ 0 0 19 -4,-3.6 5,-0.2 3,-0.2 -3,-0.2 0.920 122.6 43.9 -74.8 -46.2 26.4 26.6 17.7 101 101 A N H < S+ 0 0 1 -3,-0.2 4,-2.8 -5,-0.2 5,-0.2 0.938 111.3 50.1 -67.1 -38.9 25.5 32.8 14.4 106 106 A Y H X S+ 0 0 4 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.894 110.2 50.6 -60.7 -40.9 28.6 34.9 14.1 107 107 A T H X S+ 0 0 11 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.935 111.9 45.7 -64.2 -46.4 29.9 32.5 11.4 108 108 A L H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.899 110.9 53.4 -63.3 -44.2 26.8 32.7 9.4 109 109 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.930 111.9 46.1 -56.5 -46.6 26.6 36.5 9.8 110 110 A E H X S+ 0 0 16 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.880 112.1 50.0 -67.0 -35.8 30.1 36.8 8.4 111 111 A A H X S+ 0 0 16 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.907 112.7 46.8 -69.2 -39.0 29.4 34.4 5.6 112 112 A A H X S+ 0 0 0 -4,-3.0 4,-3.4 2,-0.2 5,-0.3 0.941 110.6 54.2 -65.7 -39.6 26.3 36.2 4.6 113 113 A R H X S+ 0 0 55 -4,-2.6 4,-3.3 1,-0.2 5,-0.3 0.966 107.4 49.6 -56.6 -53.7 28.2 39.6 4.8 114 114 A A H X S+ 0 0 68 -4,-2.3 4,-0.6 1,-0.2 -1,-0.2 0.859 115.2 44.8 -54.1 -38.5 30.9 38.4 2.5 115 115 A Y H >< S+ 0 0 25 -4,-1.7 3,-0.9 -5,-0.2 -1,-0.2 0.953 114.9 44.6 -73.2 -50.9 28.3 37.2 0.1 116 116 A W H >< S+ 0 0 25 -4,-3.4 3,-2.5 1,-0.3 -2,-0.2 0.893 104.1 65.2 -60.8 -39.8 26.0 40.3 0.2 117 117 A N H 3< S+ 0 0 74 -4,-3.3 -1,-0.3 -5,-0.3 -2,-0.2 0.821 105.4 45.4 -55.8 -26.3 29.0 42.6 0.0 118 118 A A T << S+ 0 0 85 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.425 91.2 108.4 -98.5 5.5 29.6 41.3 -3.4 119 119 A L S < S- 0 0 25 -3,-2.5 2,-0.1 -4,-0.2 -3,-0.0 -0.402 80.7 -93.0 -78.7 162.0 26.1 41.4 -4.7 120 120 A T >> - 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