==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 31-MAR-09 3GW8 . COMPND 2 MOLECULE: 2,3-BISPHOSPHOGLYCERATE-DEPENDENT PHOSPHOGLYCERAT . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA PSEUDOMALLEI; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 460 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 309 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 7.4 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 . 2 0.4 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 0.2 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 . 17 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 135 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 3.0 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 4 0 2 0 2 2 0 1 1 0 4 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 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 0 PARALLEL BRIDGES PER LADDER . 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 1 A M 0 0 134 0, 0.0 2,-0.3 0, 0.0 216,-0.2 0.000 360.0 360.0 360.0 141.2 21.5 -41.7 19.6 2 2 A Y E -A 216 0A 56 214,-3.1 214,-2.8 215,-0.0 2,-0.4 -0.886 360.0-146.5-123.1 151.6 20.2 -39.4 22.4 3 3 A K E -A 215 0A 79 -2,-0.3 174,-0.6 212,-0.2 2,-0.4 -0.981 13.9-175.1-115.4 134.8 17.0 -39.1 24.4 4 4 A L E -Ab 214 177A 0 210,-2.6 210,-3.2 -2,-0.4 2,-0.5 -0.993 11.6-152.3-125.1 131.9 15.7 -35.7 25.5 5 5 A V E -Ab 213 178A 2 172,-2.0 174,-2.5 -2,-0.4 2,-0.3 -0.929 10.2-170.4-113.3 134.2 12.6 -35.5 27.7 6 6 A L E +Ab 212 179A 0 206,-2.8 206,-3.4 -2,-0.5 2,-0.3 -0.894 4.8 179.2-118.3 146.8 10.2 -32.5 27.8 7 7 A I E - b 0 180A 2 172,-2.1 174,-2.5 -2,-0.3 2,-0.2 -0.960 20.2-139.7-150.3 133.4 7.4 -31.8 30.2 8 8 A R E -cb 208 181A 43 199,-0.5 201,-1.7 202,-0.4 174,-0.2 -0.579 44.0 -89.5 -81.6 149.5 4.9 -28.9 30.5 9 9 A H - 0 0 2 172,-1.9 200,-0.4 -2,-0.2 52,-0.2 -0.152 47.0-102.9 -54.3 152.0 4.1 -27.7 34.0 10 10 A G - 0 0 0 50,-0.5 22,-0.2 198,-0.2 199,-0.1 -0.178 65.1 -50.9 -64.8 170.8 1.2 -29.3 35.8 11 11 A E - 0 0 25 20,-0.2 18,-2.3 197,-0.1 21,-0.4 -0.230 63.0-154.6 -49.3 124.8 -2.1 -27.5 36.1 12 12 A S B > -G 28 0B 0 16,-0.3 4,-2.3 -3,-0.1 3,-0.3 -0.564 29.4-105.4 -97.3 164.0 -1.6 -24.0 37.4 13 13 A T H > S+ 0 0 46 14,-2.5 4,-2.3 1,-0.2 15,-0.1 0.873 124.3 49.0 -57.2 -36.9 -4.2 -21.9 39.3 14 14 A W H 4>S+ 0 0 50 13,-0.3 5,-2.8 2,-0.2 -1,-0.2 0.773 104.8 56.8 -79.5 -23.4 -4.8 -19.8 36.2 15 15 A N H >45S+ 0 0 40 -3,-0.3 3,-1.4 3,-0.2 -2,-0.2 0.957 110.6 46.3 -61.2 -49.6 -5.2 -23.0 34.0 16 16 A K H 3<5S+ 0 0 142 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.938 114.8 46.0 -55.4 -48.6 -8.0 -23.9 36.5 17 17 A E T 3<5S- 0 0 93 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.350 111.5-121.2 -79.6 5.0 -9.4 -20.3 36.3 18 18 A N T < 5 + 0 0 70 -3,-1.4 80,-3.1 -4,-0.2 81,-0.4 0.896 62.0 145.6 56.5 46.8 -9.1 -20.2 32.5 19 19 A R B < -H 97 0C 84 -5,-2.8 2,-0.3 78,-0.3 78,-0.2 -0.873 57.2-111.5-114.5 146.3 -6.9 -17.2 32.4 20 20 A F + 0 0 3 76,-2.1 75,-3.0 73,-0.4 76,-0.1 -0.585 39.0 177.7 -67.1 135.5 -4.0 -16.2 30.1 21 21 A T > + 0 0 12 -2,-0.3 3,-1.7 73,-0.2 2,-0.2 0.830 12.5 155.7-109.6 -55.9 -0.8 -16.4 32.3 22 22 A G T 3 S- 0 0 2 1,-0.2 65,-0.3 67,-0.1 67,-0.2 -0.405 81.5 -10.2 58.9-123.3 2.4 -15.6 30.4 23 23 A W T 3 S+ 0 0 20 -2,-0.2 -1,-0.2 63,-0.1 2,-0.2 0.472 98.3 119.8 -88.8 -2.9 5.1 -14.4 32.8 24 24 A V < - 0 0 42 -3,-1.7 2,-1.8 1,-0.1 71,-0.1 -0.475 69.9-126.6 -65.6 131.7 2.9 -14.0 35.9 25 25 A D + 0 0 40 -2,-0.2 -1,-0.1 34,-0.1 2,-0.1 -0.384 45.1 162.9 -87.4 62.6 4.4 -16.3 38.4 26 26 A V - 0 0 17 -2,-1.8 34,-0.6 1,-0.1 2,-0.1 -0.387 28.5-127.2 -80.7 158.1 1.3 -18.4 39.5 27 27 A D - 0 0 44 1,-0.1 -14,-2.5 32,-0.1 -13,-0.3 -0.410 25.2 -85.8-103.3 173.9 1.6 -21.7 41.3 28 28 A L B -G 12 0B 12 -16,-0.3 -16,-0.3 31,-0.2 -1,-0.1 -0.495 34.1-129.5 -76.8 148.6 0.4 -25.2 40.8 29 29 A T > - 0 0 11 -18,-2.3 4,-2.7 -2,-0.2 5,-0.2 -0.345 36.7 -98.8 -76.7 171.3 -3.0 -26.5 42.0 30 30 A E H > S+ 0 0 109 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.908 131.0 53.3 -59.2 -39.3 -3.2 -29.7 44.0 31 31 A Q H > S+ 0 0 81 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.906 108.4 49.5 -60.8 -42.9 -4.2 -31.3 40.7 32 32 A G H > S+ 0 0 0 -21,-0.4 4,-2.3 -22,-0.2 -2,-0.2 0.903 109.4 51.5 -60.8 -43.5 -1.0 -29.8 39.1 33 33 A N H X S+ 0 0 26 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.928 111.4 47.9 -57.1 -43.9 1.1 -31.1 42.0 34 34 A R H X S+ 0 0 111 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.898 108.8 52.8 -68.0 -41.8 -0.4 -34.6 41.4 35 35 A E H X S+ 0 0 37 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.915 110.2 49.6 -56.4 -45.1 0.2 -34.5 37.7 36 36 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.916 111.5 47.3 -61.9 -45.9 3.9 -33.6 38.4 37 37 A R H X S+ 0 0 77 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.921 111.0 52.4 -60.6 -44.9 4.3 -36.5 40.9 38 38 A Q H X S+ 0 0 121 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.886 107.5 51.8 -60.7 -41.6 2.6 -38.9 38.4 39 39 A A H X S+ 0 0 2 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.885 109.6 50.5 -60.6 -42.4 5.0 -37.9 35.6 40 40 A G H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.903 110.4 47.6 -63.1 -45.2 8.0 -38.5 38.0 41 41 A Q H X S+ 0 0 54 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.879 110.6 53.4 -63.5 -38.7 6.7 -42.0 38.9 42 42 A L H X S+ 0 0 45 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.912 111.7 44.0 -61.2 -45.1 6.1 -42.8 35.2 43 43 A L H <>S+ 0 0 0 -4,-2.1 5,-2.1 2,-0.2 4,-0.3 0.921 115.1 50.0 -64.3 -42.8 9.7 -41.8 34.4 44 44 A K H ><5S+ 0 0 116 -4,-2.6 3,-1.4 1,-0.2 -2,-0.2 0.939 111.3 48.0 -59.5 -48.5 11.0 -43.8 37.4 45 45 A E H 3<5S+ 0 0 153 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.847 109.4 52.7 -64.7 -33.8 9.0 -46.9 36.5 46 46 A A T 3<5S- 0 0 56 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.428 117.3-115.2 -82.3 0.1 10.2 -46.7 32.9 47 47 A G T < 5 + 0 0 64 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.591 61.7 152.7 78.0 13.8 13.8 -46.6 34.2 48 48 A Y < + 0 0 43 -5,-2.1 2,-0.3 -6,-0.2 -1,-0.2 -0.387 17.4 178.7 -67.2 147.7 14.6 -43.1 32.9 49 49 A T - 0 0 54 -2,-0.1 2,-0.4 128,-0.0 25,-0.0 -0.946 13.7-142.9-141.7 169.5 17.2 -41.0 34.7 50 50 A F - 0 0 9 -2,-0.3 127,-0.2 1,-0.1 3,-0.1 -0.987 17.4-167.6-137.1 150.2 18.7 -37.6 34.3 51 51 A D S S+ 0 0 71 125,-2.7 2,-0.3 -2,-0.4 126,-0.2 0.679 83.1 4.1 -98.5 -25.2 22.1 -35.9 34.7 52 52 A I E -d 177 0A 17 124,-1.6 126,-1.5 25,-0.2 2,-0.4 -0.971 62.6-152.2-158.1 152.4 20.8 -32.3 34.4 53 53 A A E -de 178 79A 2 25,-2.0 27,-2.7 -2,-0.3 2,-0.4 -0.993 3.1-154.1-133.8 150.5 17.6 -30.4 34.1 54 54 A Y E +de 179 80A 3 124,-2.4 126,-2.6 -2,-0.4 2,-0.3 -0.938 24.0 157.5-116.3 142.2 16.6 -27.1 32.5 55 55 A T E -de 180 81A 0 25,-2.8 27,-3.1 -2,-0.4 30,-0.3 -0.879 36.2 -99.5-150.3 179.9 13.6 -25.0 33.6 56 56 A S - 0 0 0 124,-0.6 27,-0.2 2,-0.3 -1,-0.1 -0.038 36.6-106.4 -86.0-166.5 12.2 -21.5 33.6 57 57 A V S S+ 0 0 7 25,-0.3 2,-0.5 24,-0.2 250,-0.2 0.252 90.1 103.9-101.1 9.4 12.2 -18.9 36.4 58 58 A L S >> S- 0 0 0 1,-0.1 4,-1.8 248,-0.1 3,-1.2 -0.819 71.4-138.3-103.0 129.4 8.5 -19.5 36.9 59 59 A K H 3> S+ 0 0 30 -2,-0.5 4,-2.8 1,-0.3 5,-0.3 0.659 96.6 65.2 -68.2 -22.3 7.5 -21.6 39.9 60 60 A R H 3> S+ 0 0 2 -34,-0.6 4,-1.0 2,-0.2 -50,-0.5 0.886 111.9 37.5 -64.4 -38.5 4.8 -23.6 38.1 61 61 A A H <> S+ 0 0 0 -3,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.892 117.7 50.1 -75.9 -42.6 7.5 -25.2 36.0 62 62 A I H X S+ 0 0 1 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.922 111.1 48.1 -64.8 -44.6 10.1 -25.3 38.7 63 63 A R H X S+ 0 0 29 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.850 108.3 55.8 -66.2 -35.1 7.8 -27.0 41.2 64 64 A T H X S+ 0 0 0 -4,-1.0 4,-2.2 -5,-0.3 -2,-0.2 0.950 109.7 46.3 -56.6 -49.3 6.8 -29.5 38.5 65 65 A L H X S+ 0 0 1 -4,-2.3 4,-3.2 2,-0.2 5,-0.2 0.915 108.1 57.2 -58.0 -45.7 10.5 -30.3 38.2 66 66 A W H X S+ 0 0 21 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.925 108.2 46.1 -52.9 -49.5 10.8 -30.6 42.0 67 67 A H H X S+ 0 0 28 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.899 112.4 50.2 -60.3 -42.3 8.1 -33.3 42.0 68 68 A V H X S+ 0 0 1 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.970 113.8 46.0 -60.0 -50.7 9.7 -35.1 39.2 69 69 A Q H X>S+ 0 0 7 -4,-3.2 5,-3.0 2,-0.2 4,-0.7 0.858 112.5 50.5 -56.3 -42.6 13.1 -35.0 41.0 70 70 A D H ><5S+ 0 0 41 -4,-2.6 3,-1.1 -5,-0.2 -1,-0.2 0.968 112.6 44.5 -64.6 -53.9 11.5 -36.1 44.3 71 71 A Q H 3<5S+ 0 0 51 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.816 118.5 45.4 -60.7 -30.3 9.7 -39.1 42.8 72 72 A M H 3<5S- 0 0 20 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.494 108.2-121.1 -92.0 -5.9 12.8 -40.1 40.8 73 73 A D T <<5S+ 0 0 60 -3,-1.1 -3,-0.2 -4,-0.7 3,-0.1 0.924 78.3 122.3 58.4 48.0 15.3 -39.6 43.7 74 74 A L > < + 0 0 9 -5,-3.0 3,-1.3 -6,-0.1 -4,-0.2 -0.110 17.3 125.9-127.4 35.9 17.2 -37.0 41.6 75 75 A M T 3 S+ 0 0 2 -6,-0.4 -5,-0.1 1,-0.3 -1,-0.1 0.663 70.9 59.7 -70.2 -13.9 17.0 -34.0 43.9 76 76 A Y T 3 S+ 0 0 29 212,-0.2 -1,-0.3 -7,-0.1 236,-0.2 0.437 78.1 110.6 -94.8 -5.5 20.8 -33.6 43.8 77 77 A V S < S- 0 0 6 -3,-1.3 -25,-0.2 1,-0.1 2,-0.1 -0.364 78.3 -95.2 -75.4 151.6 21.2 -33.0 40.0 78 78 A P - 0 0 73 0, 0.0 -25,-2.0 0, 0.0 2,-0.4 -0.413 40.4-162.5 -62.7 139.8 22.2 -29.6 38.5 79 79 A V E -e 53 0A 19 231,-0.5 2,-0.6 -27,-0.2 231,-0.4 -0.995 8.9-155.1-127.0 129.7 19.3 -27.5 37.4 80 80 A V E -e 54 0A 48 -27,-2.7 -25,-2.8 -2,-0.4 2,-0.6 -0.939 9.1-162.7-102.7 116.9 19.6 -24.5 35.1 81 81 A H E +e 55 0A 35 -2,-0.6 2,-0.4 -27,-0.2 -25,-0.3 -0.892 16.3 178.4 -99.9 121.5 16.8 -22.0 35.6 82 82 A S > - 0 0 14 -27,-3.1 3,-2.3 -2,-0.6 -25,-0.3 -0.979 39.3-146.7-133.6 127.8 16.5 -19.7 32.6 83 83 A W G > S+ 0 0 34 -2,-0.4 3,-1.8 1,-0.3 -1,-0.1 0.787 99.8 74.7 -54.0 -26.5 14.2 -16.8 31.8 84 84 A R G 3 S+ 0 0 46 1,-0.3 -1,-0.3 -29,-0.1 -28,-0.1 0.695 92.8 52.2 -61.7 -19.1 14.7 -18.0 28.2 85 85 A L G < S+ 0 0 1 -3,-2.3 97,-0.5 -30,-0.3 -1,-0.3 0.430 84.2 124.6 -94.4 -0.8 12.4 -21.0 29.0 86 86 A N S < S- 0 0 0 -3,-1.8 3,-0.1 -4,-0.3 -63,-0.1 -0.184 72.3 -94.0 -54.6 148.0 9.6 -18.8 30.3 87 87 A E - 0 0 21 -65,-0.3 -1,-0.1 1,-0.2 2,-0.0 -0.119 59.1 -73.2 -51.2 155.7 6.2 -19.1 28.8 88 88 A R - 0 0 3 1,-0.1 2,-0.5 -3,-0.1 -1,-0.2 -0.372 55.3-110.5 -53.7 133.6 5.3 -16.8 25.9 89 89 A H - 0 0 2 -67,-0.2 61,-1.8 62,-0.2 -67,-0.1 -0.616 27.8-164.1 -73.0 120.1 4.7 -13.3 27.3 90 90 A Y > - 0 0 22 -2,-0.5 3,-1.6 1,-0.2 4,-0.2 0.330 18.2-156.4 -93.4 7.1 1.0 -12.5 27.0 91 91 A G G > - 0 0 0 1,-0.2 3,-1.6 2,-0.2 32,-0.3 -0.222 67.4 -7.3 60.7-138.3 1.1 -8.7 27.5 92 92 A A G 3 S+ 0 0 33 30,-3.0 -1,-0.2 1,-0.3 31,-0.1 0.530 128.5 68.2 -74.0 -6.0 -2.0 -6.9 28.7 93 93 A L G X S+ 0 0 4 -3,-1.6 3,-2.4 29,-0.5 -73,-0.4 0.586 70.1 118.3 -82.3 -13.8 -4.0 -10.1 28.4 94 94 A S T < S+ 0 0 5 -3,-1.6 -73,-0.2 1,-0.3 3,-0.1 -0.393 82.2 16.6 -57.2 118.6 -2.0 -11.6 31.3 95 95 A G T 3 S+ 0 0 14 -75,-3.0 2,-0.3 1,-0.3 -1,-0.3 0.251 96.0 125.2 100.5 -10.3 -4.6 -12.3 34.0 96 96 A L < - 0 0 67 -3,-2.4 -76,-2.1 -76,-0.1 -1,-0.3 -0.614 67.7-112.4 -85.5 140.4 -7.7 -12.1 31.9 97 97 A N B > -H 19 0C 30 -2,-0.3 4,-1.6 -78,-0.2 -78,-0.3 -0.543 23.9-139.4 -66.4 130.6 -10.3 -14.8 31.7 98 98 A K H > S+ 0 0 77 -80,-3.1 4,-2.2 -2,-0.3 5,-0.2 0.852 98.8 48.6 -65.4 -37.6 -10.1 -16.3 28.1 99 99 A A H > S+ 0 0 59 -81,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.911 112.3 48.4 -70.6 -43.3 -13.9 -16.7 27.7 100 100 A E H > S+ 0 0 138 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.788 111.2 52.6 -64.5 -30.5 -14.7 -13.1 28.9 101 101 A T H X S+ 0 0 7 -4,-1.6 4,-2.9 2,-0.2 5,-0.4 0.935 110.3 45.3 -70.6 -48.0 -11.9 -11.8 26.5 102 102 A A H X S+ 0 0 17 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.848 111.6 55.1 -63.4 -34.9 -13.4 -13.6 23.5 103 103 A A H < S+ 0 0 87 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.880 114.9 38.7 -63.4 -40.4 -16.9 -12.4 24.6 104 104 A K H < S+ 0 0 160 -4,-1.5 -2,-0.2 -5,-0.1 -3,-0.1 0.962 131.8 22.7 -75.6 -53.5 -15.6 -8.7 24.6 105 105 A Y H < S- 0 0 113 -4,-2.9 4,-0.4 1,-0.1 -3,-0.2 0.625 111.8-108.2 -95.2 -15.6 -13.3 -8.6 21.6 106 106 A G X - 0 0 19 -4,-1.8 4,-2.1 -5,-0.4 5,-0.2 0.108 25.0 -89.6 98.5 147.2 -14.7 -11.5 19.5 107 107 A D H > S+ 0 0 115 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.824 124.1 56.9 -55.9 -34.6 -13.4 -15.0 18.7 108 108 A E H > S+ 0 0 148 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.932 108.1 45.0 -67.1 -47.3 -11.7 -13.6 15.5 109 109 A Q H > S+ 0 0 79 -4,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.884 115.0 47.9 -64.7 -40.6 -9.6 -11.1 17.5 110 110 A V H X S+ 0 0 3 -4,-2.1 4,-2.1 1,-0.2 5,-0.2 0.824 104.3 61.3 -71.7 -30.5 -8.7 -13.6 20.2 111 111 A L H X S+ 0 0 86 -4,-2.1 4,-2.5 -5,-0.2 5,-0.3 0.888 105.7 48.1 -57.7 -42.1 -7.8 -16.2 17.5 112 112 A V H X S+ 0 0 55 -4,-1.4 4,-2.7 2,-0.2 7,-0.2 0.952 111.0 48.8 -64.6 -50.2 -5.1 -13.7 16.3 113 113 A W H < S+ 0 0 27 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.797 120.1 38.1 -62.2 -30.9 -3.7 -13.1 19.8 114 114 A R H < S+ 0 0 93 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.837 132.6 19.5 -86.2 -34.8 -3.5 -16.9 20.5 115 115 A R H < S+ 0 0 113 -4,-2.5 2,-0.6 -5,-0.2 -3,-0.2 0.565 81.8 111.8-120.7 -14.1 -2.4 -18.2 17.1 116 116 A S >< - 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