==== 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 20-MAR-06 2GEV . COMPND 2 MOLECULE: PANTOTHENATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.DAS,P.KUMAR,V.BHOR,A.SUROLIA,M.VIJAYAN . 308 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16004.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 7.5 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 . 1 0.3 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 . 1 0.3 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 . 16 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 29.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 3.6 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 0 2 2 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 4 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 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 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 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 5 A S 0 0 160 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.0 37.6 24.0 28.2 2 6 A E - 0 0 177 2,-0.0 2,-0.0 0, 0.0 0, 0.0 -0.988 360.0-120.0-149.7 136.8 35.7 25.5 31.2 3 7 A P - 0 0 121 0, 0.0 3,-0.0 0, 0.0 0, 0.0 -0.330 32.4-166.0 -69.3 150.8 32.5 24.7 33.1 4 8 A S - 0 0 63 2,-0.1 303,-0.1 1,-0.1 -2,-0.0 -0.972 32.9-135.8-143.1 155.2 29.6 27.2 33.2 5 9 A P S S+ 0 0 54 0, 0.0 302,-2.3 0, 0.0 303,-1.8 0.635 89.3 66.8 -80.6 -16.3 26.4 28.0 35.1 6 10 A Y E -A 306 0A 61 300,-0.2 2,-0.4 301,-0.2 300,-0.2 -0.657 62.0-156.6-108.6 163.7 24.7 28.8 31.8 7 11 A V E -A 305 0A 44 298,-1.7 298,-2.5 -2,-0.2 2,-0.2 -0.991 19.0-143.3-137.9 123.3 23.6 26.9 28.7 8 12 A E E -A 304 0A 129 -2,-0.4 2,-0.3 296,-0.2 296,-0.2 -0.635 18.7-175.3 -90.3 148.3 23.1 28.8 25.4 9 13 A F E -A 303 0A 37 294,-2.4 294,-2.1 -2,-0.2 2,-0.3 -0.960 18.8-146.4-139.1 156.2 20.4 28.0 22.9 10 14 A D E > -A 302 0A 68 -2,-0.3 4,-2.5 292,-0.2 292,-0.3 -0.705 43.8 -99.7-110.7 168.3 19.3 29.2 19.4 11 15 A R H > S+ 0 0 28 290,-1.1 4,-3.0 -2,-0.3 5,-0.2 0.881 122.0 58.3 -60.2 -35.8 15.6 29.2 18.6 12 16 A R H > S+ 0 0 186 1,-0.2 4,-0.8 289,-0.2 -1,-0.2 0.927 112.6 39.9 -59.1 -44.3 15.8 25.9 16.7 13 17 A Q H 4 S+ 0 0 105 -3,-0.2 4,-0.5 1,-0.2 3,-0.4 0.926 118.4 46.5 -70.6 -45.3 17.2 24.2 19.8 14 18 A W H >< S+ 0 0 4 -4,-2.5 3,-1.1 1,-0.2 -2,-0.2 0.852 104.8 59.3 -67.5 -37.4 14.9 25.9 22.3 15 19 A R H >< S+ 0 0 92 -4,-3.0 3,-1.4 1,-0.3 4,-0.2 0.802 96.2 62.9 -64.1 -28.0 11.7 25.4 20.3 16 20 A A G >< S+ 0 0 59 -4,-0.8 3,-1.0 -3,-0.4 -1,-0.3 0.780 89.5 70.1 -66.5 -25.6 12.1 21.7 20.4 17 21 A L G < S+ 0 0 63 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.333 76.3 86.4 -73.8 7.8 11.8 21.9 24.2 18 22 A R G X + 0 0 65 -3,-1.4 3,-1.5 1,-0.2 -1,-0.2 0.864 62.3 171.9 -75.0 -37.8 8.1 22.8 23.7 19 23 A M T < - 0 0 114 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.0 -0.423 68.7 -25.7 62.5-128.8 7.0 19.2 23.6 20 24 A S T 3 S+ 0 0 112 -2,-0.2 -1,-0.2 2,-0.0 -2,-0.1 0.554 85.3 149.4 -94.4 -6.8 3.2 19.0 23.6 21 25 A T < - 0 0 12 -3,-1.5 29,-0.1 1,-0.1 33,-0.0 0.070 47.0-126.5 -31.2 114.3 2.5 22.3 25.4 22 26 A P - 0 0 92 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.242 8.7-126.0 -66.5 156.9 -0.9 23.5 24.0 23 27 A L + 0 0 51 1,-0.1 23,-0.1 2,-0.0 86,-0.0 -0.887 31.6 172.1-108.0 100.7 -1.3 27.0 22.4 24 28 A A + 0 0 43 -2,-0.8 2,-0.4 88,-0.1 -1,-0.1 -0.135 47.3 95.6-101.0 38.8 -4.2 28.6 24.2 25 29 A L - 0 0 10 17,-0.1 2,-0.2 4,-0.0 20,-0.0 -0.983 60.2-146.5-134.9 125.5 -3.8 32.1 22.7 26 30 A T > - 0 0 74 -2,-0.4 4,-2.1 1,-0.1 3,-0.4 -0.507 28.5-114.6 -86.2 155.8 -5.6 33.5 19.7 27 31 A E H > S+ 0 0 125 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.836 118.3 52.4 -56.6 -32.8 -4.0 36.0 17.2 28 32 A E H > S+ 0 0 165 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.840 106.2 51.1 -74.4 -33.4 -6.4 38.6 18.4 29 33 A E H 4 S+ 0 0 64 -3,-0.4 4,-0.4 2,-0.2 -2,-0.2 0.874 105.2 57.7 -69.5 -36.1 -5.7 38.1 22.1 30 34 A L H >X S+ 0 0 3 -4,-2.1 4,-2.4 1,-0.2 3,-2.0 0.918 101.1 57.3 -58.5 -42.8 -2.0 38.5 21.3 31 35 A V H 3< S+ 0 0 87 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.915 100.2 56.9 -53.5 -47.0 -2.9 41.9 19.8 32 36 A G T 3< S+ 0 0 61 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.608 115.6 38.1 -63.0 -9.3 -4.4 43.0 23.1 33 37 A L T <4 S+ 0 0 35 -3,-2.0 -2,-0.2 -4,-0.4 -1,-0.2 0.669 91.7 105.8-109.7 -28.1 -1.0 42.2 24.7 34 38 A R < - 0 0 120 -4,-2.4 2,-0.2 -5,-0.1 3,-0.1 -0.307 61.7-142.3 -60.0 127.9 1.3 43.5 21.9 35 39 A G > - 0 0 20 1,-0.1 3,-1.7 63,-0.1 -1,-0.1 -0.538 34.5 -76.9 -91.8 160.7 3.0 46.8 22.6 36 40 A L T 3 S+ 0 0 81 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.314 120.8 12.9 -56.7 125.3 3.6 49.6 20.2 37 41 A G T 3 S+ 0 0 40 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 -0.053 95.1 132.4 98.6 -32.2 6.6 48.7 18.0 38 42 A E < - 0 0 16 -3,-1.7 -1,-0.3 1,-0.1 260,-0.1 -0.194 40.3-165.9 -58.0 142.4 6.6 45.0 19.0 39 43 A Q + 0 0 113 -3,-0.1 -1,-0.1 259,-0.1 -3,-0.0 0.338 36.7 140.5-109.6 1.7 6.8 42.3 16.3 40 44 A I + 0 0 3 4,-0.1 2,-0.2 3,-0.1 -6,-0.1 -0.213 26.0 178.2 -52.5 127.9 5.8 39.3 18.4 41 45 A D >> - 0 0 67 -7,-0.0 4,-1.5 1,-0.0 3,-0.6 -0.732 47.0 -92.0-123.5 174.9 3.5 36.9 16.5 42 46 A L H 3> S+ 0 0 34 1,-0.2 4,-1.2 -2,-0.2 5,-0.1 0.766 122.0 63.2 -61.3 -24.5 2.0 33.6 17.4 43 47 A L H 3> S+ 0 0 80 1,-0.2 4,-2.5 2,-0.2 3,-0.3 0.917 103.7 46.4 -66.5 -41.6 4.9 31.8 15.9 44 48 A E H <>>S+ 0 0 7 -3,-0.6 4,-1.9 1,-0.2 5,-1.3 0.847 107.7 57.9 -68.8 -31.8 7.3 33.3 18.5 45 49 A V H <>S+ 0 0 0 -4,-1.5 5,-1.1 3,-0.2 -1,-0.2 0.808 112.6 41.3 -66.1 -28.5 4.8 32.4 21.2 46 50 A E H <5S+ 0 0 60 -4,-1.2 -2,-0.2 -3,-0.3 -1,-0.2 0.892 120.4 38.7 -85.1 -45.2 5.1 28.8 20.2 47 51 A E H <5S+ 0 0 30 -4,-2.5 -2,-0.2 -5,-0.1 -3,-0.2 0.654 135.7 14.3 -82.3 -15.5 8.8 28.5 19.6 48 52 A V T X5S+ 0 0 1 -4,-1.9 4,-1.1 -5,-0.2 -3,-0.2 0.727 126.1 41.1-126.2 -48.1 9.8 30.7 22.6 49 53 A Y H > S+ 0 0 5 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.902 112.7 52.1 -67.2 -36.7 8.9 26.2 26.2 52 56 A L H X S+ 0 0 1 -4,-1.1 4,-2.3 1,-0.2 -2,-0.2 0.931 107.8 50.1 -62.1 -46.6 9.3 28.9 28.9 53 57 A A H X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.835 111.6 49.9 -62.4 -32.7 5.8 28.3 30.2 54 58 A R H X S+ 0 0 90 -4,-1.6 4,-1.6 2,-0.2 3,-0.4 0.965 110.0 48.6 -69.2 -53.8 6.6 24.6 30.4 55 59 A L H X S+ 0 0 36 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.860 111.5 52.5 -53.8 -39.0 9.9 25.1 32.2 56 60 A I H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.856 108.0 48.6 -69.8 -34.8 8.1 27.4 34.7 57 61 A H H X S+ 0 0 24 -4,-1.5 4,-0.9 -3,-0.4 -1,-0.2 0.738 108.1 54.7 -79.4 -18.5 5.4 24.9 35.5 58 62 A L H X S+ 0 0 102 -4,-1.6 4,-1.4 1,-0.2 3,-0.2 0.921 112.1 44.7 -74.3 -43.3 7.9 22.2 36.1 59 63 A Q H X S+ 0 0 53 -4,-1.8 4,-3.1 1,-0.2 -2,-0.2 0.710 100.7 68.5 -73.4 -22.5 9.7 24.4 38.6 60 64 A V H X S+ 0 0 15 -4,-1.3 4,-1.6 2,-0.2 -1,-0.2 0.935 104.5 41.4 -64.2 -45.8 6.5 25.6 40.4 61 65 A A H X S+ 0 0 60 -4,-0.9 4,-1.4 -3,-0.2 3,-0.2 0.955 117.6 49.1 -64.7 -47.8 5.8 22.2 41.9 62 66 A A H X S+ 0 0 59 -4,-1.4 4,-1.4 1,-0.2 3,-0.3 0.887 107.8 53.5 -57.6 -43.9 9.5 21.7 42.7 63 67 A R H X S+ 0 0 89 -4,-3.1 4,-1.4 1,-0.2 -1,-0.2 0.873 106.6 53.1 -60.3 -39.0 9.8 25.1 44.3 64 68 A Q H X S+ 0 0 65 -4,-1.6 4,-1.5 1,-0.2 -1,-0.2 0.806 99.9 60.5 -68.8 -29.9 6.9 24.3 46.6 65 69 A R H X S+ 0 0 205 -4,-1.4 4,-2.4 -3,-0.3 -1,-0.2 0.932 103.7 53.1 -61.0 -43.3 8.5 21.0 47.8 66 70 A L H X S+ 0 0 104 -4,-1.4 4,-1.6 1,-0.3 -2,-0.2 0.897 109.5 45.7 -58.9 -44.2 11.4 23.2 49.0 67 71 A F H X S+ 0 0 76 -4,-1.4 4,-1.6 1,-0.2 -1,-0.3 0.756 110.2 57.6 -70.2 -23.3 9.1 25.4 51.0 68 72 A A H X S+ 0 0 50 -4,-1.5 4,-2.9 2,-0.2 -2,-0.2 0.910 100.9 55.1 -71.7 -42.6 7.4 22.2 52.2 69 73 A A H X S+ 0 0 47 -4,-2.4 4,-3.0 1,-0.2 -2,-0.2 0.937 109.5 46.5 -55.2 -49.8 10.7 20.9 53.6 70 74 A T H X S+ 0 0 82 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.882 112.1 51.0 -61.1 -39.2 11.1 24.1 55.7 71 75 A A H <>S+ 0 0 18 -4,-1.6 5,-2.6 2,-0.2 4,-0.2 0.913 112.1 47.4 -64.0 -43.5 7.5 23.8 56.9 72 76 A E H ><5S+ 0 0 157 -4,-2.9 3,-2.3 3,-0.2 -2,-0.2 0.963 110.6 50.7 -61.1 -55.0 8.0 20.2 57.9 73 77 A F H 3<5S+ 0 0 176 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.901 110.0 50.8 -48.3 -48.3 11.3 20.9 59.7 74 78 A L T 3<5S- 0 0 99 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.481 112.6-122.6 -71.2 -3.9 9.5 23.7 61.6 75 79 A G T < 5 + 0 0 65 -3,-2.3 -3,-0.2 -4,-0.2 -2,-0.1 0.874 56.2 157.2 63.2 38.3 6.7 21.3 62.6 76 80 A E < - 0 0 114 -5,-2.6 -1,-0.1 -6,-0.1 3,-0.0 -0.349 52.7 -95.3 -87.4 172.7 4.0 23.5 61.0 77 81 A P - 0 0 130 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.954 53.4-110.9 -50.9 -91.0 0.6 22.3 59.8 78 82 A Q - 0 0 171 -3,-0.0 2,-0.1 2,-0.0 -2,-0.1 -0.219 46.0 -69.6-170.4 -86.4 1.0 21.6 56.0 79 83 A Q - 0 0 61 -8,-0.0 6,-0.1 -3,-0.0 4,-0.1 -0.362 33.8-108.9 165.2 110.7 -0.7 23.8 53.4 80 84 A N > - 0 0 59 3,-0.3 3,-1.2 1,-0.2 -2,-0.0 -0.309 37.2-137.0 -46.6 112.8 -4.3 24.4 52.2 81 85 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 0.669 102.5 49.3 -52.5 -15.0 -3.7 22.6 48.9 82 86 A D T 3 S+ 0 0 143 1,-0.2 -2,-0.1 2,-0.1 110,-0.0 -0.397 110.2 44.4-124.7 54.0 -5.7 25.5 47.4 83 87 A R S < S+ 0 0 73 -3,-1.2 -3,-0.3 -4,-0.1 -1,-0.2 -0.022 83.0 160.3 171.6 52.0 -3.9 28.5 48.9 84 88 A P - 0 0 44 0, 0.0 -4,-0.1 0, 0.0 -2,-0.1 0.675 51.1 -62.6 -59.4-145.4 -0.2 27.4 48.4 85 89 A V - 0 0 46 107,-0.1 77,-0.1 -6,-0.1 78,-0.1 -0.973 59.0-113.5-118.9 113.3 3.0 29.6 48.4 86 90 A P - 0 0 5 0, 0.0 2,-0.7 0, 0.0 107,-0.2 -0.161 20.4-136.1 -50.5 128.1 3.0 32.2 45.6 87 91 A F E -b 193 0A 3 105,-2.3 107,-2.2 127,-0.0 2,-0.4 -0.810 23.6-149.2 -89.2 117.2 5.7 31.6 42.9 88 92 A I E -b 194 0A 0 -2,-0.7 127,-2.7 125,-0.4 128,-1.0 -0.775 12.2-167.1 -96.4 130.1 7.2 35.0 42.2 89 93 A I E -bc 195 216A 0 105,-3.3 107,-3.5 -2,-0.4 2,-0.4 -0.945 5.5-154.9-119.2 135.2 8.6 35.8 38.8 90 94 A G E -bc 196 217A 0 126,-2.1 128,-2.8 -2,-0.4 2,-0.5 -0.894 6.0-170.0-109.4 135.6 10.7 38.8 37.9 91 95 A V E +bc 197 218A 0 105,-2.6 107,-2.2 -2,-0.4 2,-0.2 -0.976 17.4 170.5-125.7 116.9 10.9 40.3 34.4 92 96 A A E + c 0 219A 0 126,-2.8 128,-2.5 -2,-0.5 2,-0.3 -0.730 11.6 113.8-123.3 172.0 13.6 42.9 33.8 93 97 A G E - c 0 220A 0 105,-0.4 128,-0.1 106,-0.3 108,-0.1 -0.845 58.3 -55.1 150.6 174.5 15.1 44.9 31.0 94 98 A S > - 0 0 2 126,-0.6 3,-1.5 -2,-0.3 5,-0.4 -0.240 63.5 -83.8 -76.3 164.9 15.6 48.3 29.5 95 99 A V T 3 S+ 0 0 33 1,-0.3 -1,-0.2 178,-0.2 136,-0.1 -0.423 116.6 14.8 -63.6 144.7 12.9 50.8 28.6 96 100 A A T 3 S+ 0 0 13 1,-0.1 -1,-0.3 134,-0.1 138,-0.1 0.598 91.8 111.4 65.1 14.3 11.6 50.0 25.1 97 101 A V S < S- 0 0 0 -3,-1.5 -2,-0.1 123,-0.1 -1,-0.1 0.657 93.5-104.1 -91.6 -15.6 13.2 46.5 24.9 98 102 A G S >> S+ 0 0 6 -4,-0.3 4,-2.5 -60,-0.1 3,-0.7 0.436 79.7 132.0 110.3 1.3 9.8 44.8 25.0 99 103 A K H 3> S+ 0 0 17 -5,-0.4 4,-2.1 1,-0.2 5,-0.2 0.796 70.4 59.8 -54.8 -32.5 9.8 43.5 28.6 100 104 A S H 3> S+ 0 0 40 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.905 110.2 40.0 -64.8 -42.9 6.2 44.9 29.1 101 105 A T H <> S+ 0 0 3 -3,-0.7 4,-3.0 2,-0.2 5,-0.3 0.927 111.5 57.6 -71.7 -44.8 4.8 42.7 26.4 102 106 A T H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.887 108.8 46.6 -52.1 -42.2 6.9 39.8 27.4 103 107 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.876 112.3 49.1 -70.5 -38.1 5.4 39.9 30.9 104 108 A R H X S+ 0 0 76 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.871 112.9 47.6 -69.1 -37.0 1.9 40.2 29.6 105 109 A V H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.928 111.4 50.9 -69.1 -43.8 2.3 37.3 27.2 106 110 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 -5,-0.3 5,-0.2 0.901 109.8 51.0 -60.6 -40.8 3.8 35.2 30.0 107 111 A Q H X S+ 0 0 54 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.893 109.2 49.9 -64.6 -40.2 0.9 36.0 32.3 108 112 A A H X S+ 0 0 20 -4,-1.8 4,-1.1 2,-0.2 -2,-0.2 0.922 113.5 46.2 -64.6 -44.1 -1.7 35.0 29.6 109 113 A L H >< S+ 0 0 10 -4,-2.4 3,-1.0 1,-0.2 -2,-0.2 0.978 113.2 46.2 -63.3 -57.6 0.1 31.7 29.0 110 114 A L H >< S+ 0 0 0 -4,-2.4 3,-0.8 1,-0.3 -1,-0.2 0.840 110.2 55.5 -54.5 -37.2 0.6 30.7 32.6 111 115 A A H 3< S+ 0 0 33 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.773 100.4 59.4 -69.1 -27.6 -3.0 31.6 33.5 112 116 A R T << S+ 0 0 91 -4,-1.1 2,-0.4 -3,-1.0 -1,-0.3 -0.157 78.2 131.1 -94.8 41.1 -4.4 29.4 30.8 113 117 A W S X S- 0 0 55 -3,-0.8 3,-4.2 4,-0.2 -3,-0.0 -0.781 75.2-105.2 -94.6 138.8 -2.8 26.4 32.3 114 118 A D T 3 S+ 0 0 144 -2,-0.4 -1,-0.1 1,-0.3 -3,-0.0 0.733 123.4 49.1 -28.0 -50.2 -5.0 23.3 32.8 115 119 A H T 3 S- 0 0 120 1,-0.0 -1,-0.3 -3,-0.0 -3,-0.1 0.289 108.4-131.8 -80.8 15.2 -5.3 23.9 36.6 116 120 A H < - 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