==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-APR-01 1IG0 . COMPND 2 MOLECULE: THIAMIN PYROPHOSPHOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR L.-J.BAKER,J.A.DOROCKE,R.A.HARRIS,D.E.TIMM . 636 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27318.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 456 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 98 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 2 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 . 60 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 154 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.8 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 3 0 1 3 3 2 3 0 1 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 6 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 PARALLEL BRIDGES PER LADDER . 4 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 3 A E 0 0 140 0, 0.0 2,-0.3 0, 0.0 271,-0.2 0.000 360.0 360.0 360.0 128.4 7.3 34.3 13.7 2 4 A E E -A 271 0A 100 269,-2.0 269,-1.8 2,-0.0 2,-0.3 -0.983 360.0-165.9-150.5 160.4 5.7 34.3 17.1 3 5 A C E -A 270 0A 55 -2,-0.3 2,-0.4 267,-0.2 267,-0.2 -0.972 13.7-172.5-147.2 128.3 6.2 34.6 20.9 4 6 A I E -A 269 0A 78 265,-2.5 265,-1.8 -2,-0.3 2,-0.7 -0.973 22.0-134.7-129.0 141.1 3.7 33.7 23.6 5 7 A E E -A 268 0A 100 -2,-0.4 263,-0.2 263,-0.2 262,-0.1 -0.841 32.5-156.2 -94.8 114.8 3.7 34.1 27.3 6 8 A N - 0 0 29 261,-3.1 4,-0.0 -2,-0.7 261,-0.0 -0.294 24.6 -85.3 -87.4 170.1 2.4 30.9 28.9 7 9 A P - 0 0 82 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.278 49.8-102.9 -66.1 162.9 0.8 30.1 32.3 8 10 A E S S+ 0 0 79 1,-0.2 2,-0.4 282,-0.0 259,-0.1 0.795 105.3 23.6 -61.9 -28.4 3.3 29.6 35.1 9 11 A R S S+ 0 0 97 258,-0.0 2,-0.3 2,-0.0 281,-0.2 -0.987 71.5 151.3-144.0 131.4 2.8 25.8 34.9 10 12 A I B -f 290 0B 46 279,-2.3 281,-2.9 -2,-0.4 2,-0.6 -0.922 41.6-122.6-147.5 170.8 1.7 23.5 32.1 11 13 A K - 0 0 121 -2,-0.3 279,-0.1 279,-0.2 254,-0.1 -0.948 38.6-134.3-120.2 103.6 2.0 20.0 30.8 12 14 A I - 0 0 7 -2,-0.6 2,-0.2 281,-0.3 252,-0.0 -0.214 13.5-128.0 -60.6 147.2 3.2 20.3 27.2 13 15 A G - 0 0 45 2,-0.1 -1,-0.1 1,-0.1 0, 0.0 -0.502 2.8-147.3 -89.4 165.1 1.5 18.2 24.5 14 16 A T > + 0 0 92 -2,-0.2 3,-1.3 2,-0.0 2,-0.1 0.382 58.3 119.9-112.5 -0.1 3.5 16.1 22.1 15 17 A D T 3 S+ 0 0 122 1,-0.2 -2,-0.1 3,-0.0 3,-0.1 -0.441 79.9 10.9 -69.6 137.4 1.3 16.5 19.1 16 18 A L T 3 S+ 0 0 142 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.616 104.9 108.5 72.1 15.4 2.9 18.0 16.1 17 19 A I < - 0 0 28 -3,-1.3 2,-0.7 2,-0.0 -1,-0.2 -0.974 59.3-143.8-128.6 142.5 6.4 17.8 17.4 18 20 A N - 0 0 130 -2,-0.4 2,-1.1 -3,-0.1 -3,-0.0 -0.877 12.3-159.8-103.8 106.2 9.4 15.5 16.5 19 21 A I + 0 0 50 -2,-0.7 213,-0.1 1,-0.2 214,-0.1 -0.747 23.3 161.9 -89.5 99.4 11.4 14.6 19.5 20 22 A R + 0 0 147 -2,-1.1 2,-0.4 212,-1.0 213,-0.2 0.781 64.4 27.8 -86.7 -32.1 14.8 13.5 18.1 21 23 A N E -b 233 0A 40 211,-2.3 213,-3.0 208,-0.1 2,-0.4 -0.989 61.6-164.0-136.7 144.1 16.8 13.8 21.3 22 24 A K E +b 234 0A 139 -2,-0.4 2,-0.3 211,-0.2 213,-0.2 -0.977 11.8 173.9-127.3 139.1 16.1 13.5 25.0 23 25 A M E -b 235 0A 34 211,-2.5 213,-3.2 -2,-0.4 2,-0.5 -0.999 21.8-141.5-146.6 144.4 18.2 14.6 27.9 24 26 A N E -b 236 0A 47 -2,-0.3 3,-0.5 211,-0.2 4,-0.4 -0.923 10.9-144.8-109.6 126.9 17.8 14.8 31.7 25 27 A L S > S+ 0 0 1 211,-2.2 3,-1.9 -2,-0.5 4,-0.5 0.895 99.7 56.5 -54.0 -46.2 19.2 17.8 33.6 26 28 A K G >> S+ 0 0 55 210,-0.3 4,-3.0 1,-0.3 3,-1.8 0.874 97.9 62.4 -55.8 -39.2 20.1 15.7 36.6 27 29 A E G 34 S+ 0 0 102 -3,-0.5 -1,-0.3 1,-0.3 5,-0.2 0.641 88.3 71.6 -63.1 -14.3 22.3 13.4 34.4 28 30 A L G <4 S+ 0 0 23 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.818 116.4 21.9 -68.9 -29.6 24.4 16.5 33.6 29 31 A I T <4 S+ 0 0 0 -3,-1.8 -2,-0.2 -4,-0.5 -1,-0.1 0.780 123.1 55.7-104.0 -41.5 25.7 16.2 37.2 30 32 A H S < S- 0 0 78 -4,-3.0 -1,-0.2 30,-0.0 30,-0.1 -0.820 87.5-134.9-101.4 98.5 25.0 12.6 38.1 31 33 A P - 0 0 12 0, 0.0 -3,-0.1 0, 0.0 6,-0.1 -0.073 24.5 -98.8 -52.1 146.1 26.7 10.3 35.5 32 34 A N > - 0 0 62 -5,-0.2 3,-1.5 4,-0.2 151,-0.1 -0.329 40.2-102.1 -65.2 147.1 24.9 7.3 34.0 33 35 A E T 3 S+ 0 0 165 1,-0.3 -1,-0.1 -2,-0.0 0, 0.0 0.847 111.8 20.1 -35.5 -65.4 25.6 3.9 35.4 34 36 A D T 3 S+ 0 0 148 2,-0.0 2,-0.3 0, 0.0 -1,-0.3 -0.085 97.8 98.1-109.3 37.0 28.0 2.6 32.8 35 37 A E S < S- 0 0 22 -3,-1.5 147,-0.2 145,-0.1 145,-0.1 -0.832 79.5-103.8-112.0 154.5 29.3 5.6 30.9 36 38 A N E -g 182 0C 43 145,-2.4 147,-3.3 -2,-0.3 2,-0.3 -0.347 40.7-162.8 -73.7 163.6 32.7 7.0 31.8 37 39 A S E -g 183 0C 10 145,-0.3 25,-2.0 -6,-0.1 2,-0.3 -0.994 13.9-176.1-148.7 154.9 32.9 10.1 33.9 38 40 A T E -gh 184 62C 0 145,-2.6 147,-2.2 -2,-0.3 2,-0.6 -0.982 19.2-146.8-154.4 138.7 35.3 12.9 34.9 39 41 A L E -gh 185 63C 0 23,-2.9 25,-2.4 -2,-0.3 2,-0.5 -0.943 24.5-160.8-105.6 115.9 35.3 15.9 37.1 40 42 A L E -gh 186 64C 0 145,-2.8 147,-2.9 -2,-0.6 2,-0.6 -0.883 5.0-161.6-104.4 124.9 37.4 18.6 35.5 41 43 A I E -gh 187 65C 1 23,-3.2 25,-2.9 -2,-0.5 28,-0.2 -0.918 10.0-163.5-108.5 115.3 38.8 21.4 37.7 42 44 A L - 0 0 13 145,-3.2 2,-1.8 -2,-0.6 147,-0.1 -0.504 38.9 -81.7 -92.8 164.5 40.0 24.5 35.7 43 45 A N S S+ 0 0 66 -2,-0.2 2,-0.3 23,-0.1 26,-0.1 -0.453 88.9 100.1 -73.4 83.2 42.2 27.2 37.1 44 46 A Q S S- 0 0 49 -2,-1.8 145,-0.0 143,-0.1 -2,-0.0 -0.958 83.7 -79.7-158.1 146.5 39.8 29.5 38.9 45 47 A K - 0 0 150 -2,-0.3 2,-0.4 1,-0.1 143,-0.1 -0.218 46.4-129.1 -52.0 135.1 39.0 29.8 42.6 46 48 A I + 0 0 19 26,-0.3 -1,-0.1 1,-0.1 -5,-0.0 -0.726 41.3 155.5 -88.1 136.6 36.6 27.1 43.8 47 49 A D + 0 0 101 -2,-0.4 -1,-0.1 2,-0.1 3,-0.1 0.262 24.1 130.0-144.6 9.1 33.6 28.3 45.7 48 50 A I S S- 0 0 12 1,-0.1 5,-0.1 171,-0.1 -2,-0.0 -0.379 75.9 -84.8 -64.4 144.2 31.0 25.6 45.2 49 51 A P > - 0 0 31 0, 0.0 4,-2.3 0, 0.0 3,-0.2 -0.269 36.3-124.7 -54.7 137.8 29.5 24.5 48.6 50 52 A R H > S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.892 108.7 52.6 -51.5 -48.0 31.6 21.9 50.3 51 53 A P H > S+ 0 0 77 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.919 111.5 46.7 -57.1 -43.3 28.8 19.4 50.6 52 54 A L H > S+ 0 0 2 -3,-0.2 4,-2.7 1,-0.2 5,-0.3 0.867 109.4 55.4 -65.7 -36.9 28.0 19.6 46.9 53 55 A F H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.936 107.1 48.8 -60.8 -48.8 31.7 19.3 46.1 54 56 A Y H X S+ 0 0 58 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.906 112.9 50.1 -57.0 -43.9 32.0 16.0 48.1 55 57 A K H X S+ 0 0 50 -4,-1.9 4,-2.0 -5,-0.2 -2,-0.2 0.945 111.7 43.3 -63.4 -52.6 28.9 14.7 46.2 56 58 A I H X S+ 0 0 0 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.819 111.3 57.6 -65.9 -27.8 30.0 15.5 42.7 57 59 A W H >< S+ 0 0 9 -4,-2.1 3,-0.8 -5,-0.3 -1,-0.2 0.928 109.6 44.0 -66.4 -43.4 33.5 14.2 43.5 58 60 A K H 3< S+ 0 0 112 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.825 108.4 58.8 -69.6 -31.9 32.0 10.9 44.5 59 61 A L H 3< S+ 0 0 35 -4,-2.0 2,-0.4 -5,-0.1 -1,-0.2 0.587 101.4 66.8 -74.7 -10.2 29.7 10.8 41.5 60 62 A H << - 0 0 4 -3,-0.8 -22,-0.1 -4,-0.6 -21,-0.1 -0.910 64.3-155.3-118.3 143.8 32.6 11.0 39.1 61 63 A D S S+ 0 0 88 -2,-0.4 2,-0.3 1,-0.1 -23,-0.2 0.992 77.3 39.8 -74.2 -71.8 35.3 8.5 38.4 62 64 A L E -h 38 0C 1 -25,-2.0 -23,-2.9 27,-0.0 2,-0.5 -0.596 65.5-161.0 -86.3 141.8 38.3 10.4 37.1 63 65 A K E -h 39 0C 28 -2,-0.3 27,-2.4 -25,-0.2 28,-1.6 -0.990 10.4-174.2-123.9 124.5 39.4 13.8 38.5 64 66 A V E -hi 40 91C 0 -25,-2.4 -23,-3.2 -2,-0.5 2,-0.5 -0.968 12.1-154.8-125.6 134.4 41.6 16.1 36.5 65 67 A C E -hi 41 92C 0 26,-2.6 28,-2.0 -2,-0.4 2,-1.0 -0.908 15.6-137.6-107.7 129.1 43.2 19.4 37.5 66 68 A A E > - i 0 93C 1 -25,-2.9 3,-2.5 -2,-0.5 28,-0.2 -0.745 51.3 -82.5 -89.0 99.5 44.2 21.9 34.8 67 69 A D T > S+ 0 0 4 26,-2.0 3,-2.2 -2,-1.0 4,-0.3 -0.169 126.0 25.4 46.6-109.5 47.6 23.3 35.8 68 70 A G T >> S+ 0 0 0 1,-0.3 4,-1.5 2,-0.2 3,-1.2 0.618 103.3 85.3 -57.9 -14.0 47.0 26.0 38.3 69 71 A A H <> S+ 0 0 0 -3,-2.5 4,-2.5 1,-0.3 -1,-0.3 0.757 79.4 66.8 -59.8 -23.3 43.7 24.3 39.3 70 72 A A H <> S+ 0 0 0 -3,-2.2 4,-2.2 2,-0.2 -1,-0.3 0.874 99.4 48.7 -64.9 -37.3 45.9 22.2 41.6 71 73 A N H <> S+ 0 0 23 -3,-1.2 4,-2.6 -4,-0.3 5,-0.3 0.922 110.2 52.9 -66.0 -43.2 46.6 25.4 43.6 72 74 A R H X S+ 0 0 81 -4,-1.5 4,-1.9 1,-0.2 -26,-0.3 0.904 110.8 45.1 -58.2 -46.3 42.9 26.0 43.7 73 75 A L H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.907 112.3 52.2 -65.9 -42.9 42.0 22.6 45.0 74 76 A Y H < S+ 0 0 31 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.926 115.3 40.2 -59.3 -48.2 44.8 22.7 47.6 75 77 A D H < S+ 0 0 86 -4,-2.6 3,-0.5 1,-0.2 -1,-0.2 0.784 108.8 61.5 -73.3 -28.3 43.6 26.1 49.0 76 78 A Y H < S+ 0 0 30 -4,-1.9 2,-1.2 1,-0.3 -1,-0.2 0.909 103.5 50.6 -63.8 -42.7 39.9 25.1 48.7 77 79 A L S < S+ 0 0 0 -4,-1.8 -1,-0.3 1,-0.2 3,-0.2 -0.551 74.9 126.5 -95.7 67.8 40.5 22.3 51.2 78 80 A D + 0 0 112 -2,-1.2 -1,-0.2 -3,-0.5 3,-0.1 0.141 52.3 71.3-111.5 17.2 42.2 24.4 53.8 79 81 A D S S+ 0 0 101 1,-0.3 2,-0.2 -3,-0.1 -1,-0.1 0.418 106.3 21.5-113.0 -0.8 40.1 23.6 56.9 80 82 A D >> - 0 0 69 -3,-0.2 4,-1.7 1,-0.1 3,-1.0 -0.741 58.5-151.2-168.9 115.2 41.2 20.1 57.6 81 83 A E H 3> S+ 0 0 159 1,-0.3 4,-1.5 -2,-0.2 5,-0.1 0.795 98.8 58.7 -60.5 -30.6 44.4 18.3 56.4 82 84 A T H 34 S+ 0 0 94 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.782 107.0 47.9 -71.4 -25.6 42.7 14.9 56.4 83 85 A L H <> S+ 0 0 37 -3,-1.0 4,-1.0 2,-0.2 3,-0.4 0.850 106.5 56.2 -81.2 -35.8 40.1 16.1 53.9 84 86 A R H < S+ 0 0 29 -4,-1.7 3,-0.3 1,-0.2 -2,-0.2 0.863 110.4 45.1 -63.0 -36.0 42.7 17.7 51.6 85 87 A I T < S+ 0 0 84 -4,-1.5 3,-0.3 1,-0.2 -1,-0.2 0.623 105.6 63.1 -82.7 -13.3 44.5 14.3 51.4 86 88 A K T 4 S+ 0 0 119 -3,-0.4 2,-0.5 -4,-0.4 -1,-0.2 0.711 101.1 52.9 -82.1 -22.0 41.1 12.5 50.8 87 89 A Y S < S+ 0 0 5 -4,-1.0 -1,-0.2 -3,-0.3 -10,-0.1 -0.622 71.0 159.4-117.8 73.9 40.5 14.4 47.6 88 90 A L - 0 0 50 -2,-0.5 -25,-0.1 -3,-0.3 -3,-0.1 -0.785 37.7-124.8 -95.9 132.8 43.5 13.9 45.4 89 91 A P - 0 0 4 0, 0.0 24,-0.2 0, 0.0 -25,-0.2 -0.375 8.7-135.9 -72.4 156.0 43.1 14.4 41.6 90 92 A N S S+ 0 0 66 -27,-2.4 23,-1.8 1,-0.2 2,-0.3 0.886 86.1 18.1 -77.2 -39.9 44.1 11.6 39.3 91 93 A Y E -ij 64 113C 9 -28,-1.6 -26,-2.6 21,-0.2 2,-0.4 -0.945 52.9-168.0-134.4 154.4 46.0 13.9 36.9 92 94 A I E +ij 65 114C 0 21,-1.8 23,-3.0 -2,-0.3 2,-0.4 -0.979 24.8 175.6-137.0 119.6 47.5 17.4 36.9 93 95 A I E +ij 66 115C 0 -28,-2.0 -26,-2.0 -2,-0.4 2,-0.3 -0.987 22.8 77.9-135.5 143.9 48.4 18.6 33.4 94 96 A G E S- j 0 116C 0 21,-1.6 23,-1.9 -2,-0.4 25,-0.1 -0.940 91.8 -56.7 153.8-171.4 49.7 21.9 32.0 95 97 A D - 0 0 29 -2,-0.3 -1,-0.1 21,-0.2 21,-0.1 0.704 64.0-142.4 -71.9 -18.1 53.0 23.9 31.6 96 98 A L > + 0 0 33 19,-0.1 3,-0.6 1,-0.1 -1,-0.1 0.448 68.4 117.6 71.6 3.2 53.1 23.7 35.4 97 99 A D T 3 S+ 0 0 130 1,-0.2 -1,-0.1 3,-0.0 -3,-0.0 0.802 71.6 57.4 -69.2 -27.9 54.5 27.3 35.7 98 100 A S T 3 S+ 0 0 54 2,-0.1 -1,-0.2 0, 0.0 2,-0.2 0.696 86.0 100.9 -75.1 -20.7 51.4 28.3 37.6 99 101 A L S < S- 0 0 20 -3,-0.6 2,-0.2 1,-0.1 -31,-0.1 -0.455 72.1-131.1 -70.8 134.7 52.0 25.7 40.3 100 102 A S > - 0 0 43 -2,-0.2 4,-2.8 1,-0.1 5,-0.3 -0.569 21.2-119.9 -80.5 148.2 53.5 26.8 43.6 101 103 A E H > S+ 0 0 168 1,-0.2 4,-2.5 -2,-0.2 5,-0.2 0.880 115.5 57.1 -55.3 -37.0 56.4 24.7 44.7 102 104 A K H > S+ 0 0 124 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.916 111.1 39.8 -60.0 -47.4 54.3 23.9 47.9 103 105 A V H > S+ 0 0 2 2,-0.2 4,-2.2 -3,-0.2 5,-0.3 0.881 114.3 52.7 -72.2 -40.1 51.4 22.5 45.9 104 106 A Y H X S+ 0 0 86 -4,-2.8 4,-1.9 1,-0.2 5,-0.2 0.927 111.7 47.0 -60.5 -45.7 53.6 20.7 43.3 105 107 A K H X S+ 0 0 144 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.870 110.1 53.9 -64.5 -38.8 55.4 18.9 46.2 106 108 A Y H X S+ 0 0 41 -4,-1.6 4,-1.5 -5,-0.2 -2,-0.2 0.960 114.9 37.1 -61.8 -54.5 52.2 18.0 48.0 107 109 A Y H <>S+ 0 0 0 -4,-2.2 5,-2.9 2,-0.2 -1,-0.2 0.777 116.2 53.5 -71.4 -27.0 50.5 16.3 45.1 108 110 A R H ><5S+ 0 0 160 -4,-1.9 3,-1.7 -5,-0.3 -1,-0.2 0.934 109.3 49.0 -70.9 -44.8 53.8 14.8 43.8 109 111 A K H 3<5S+ 0 0 152 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.839 108.7 54.8 -60.4 -34.0 54.4 13.3 47.3 110 112 A N T 3<5S- 0 0 31 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.084 120.3-109.7 -90.1 23.4 50.8 12.0 47.2 111 113 A K T < 5 + 0 0 178 -3,-1.7 -3,-0.2 1,-0.2 2,-0.2 0.659 57.0 163.8 60.6 24.9 51.5 10.2 44.0 112 114 A V < - 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