==== 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 ISOMERASE 08-OCT-01 1K4L . COMPND 2 MOLECULE: 3,4-DIHYDROXY-2-BUTANONE 4-PHOSPHATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MAGNAPORTHE GRISEA; . AUTHOR D.-I.LIAO,Y.-J.ZHENG,P.V.VIITANEN,D.B.JORDAN . 216 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 145 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 14.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 14 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.3 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 1 0 0 2 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 5 2 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 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 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 12 A F 0 0 119 0, 0.0 199,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 133.3 20.9 14.3 -6.3 2 13 A D - 0 0 30 197,-2.6 199,-0.2 1,-0.1 2,-0.2 -0.273 360.0 -98.7 -74.6 161.0 19.2 17.7 -5.9 3 14 A A >> - 0 0 53 1,-0.1 4,-1.8 197,-0.1 3,-0.8 -0.583 31.6-118.8 -79.9 142.4 20.7 20.3 -3.6 4 15 A I H 3> S+ 0 0 8 1,-0.3 4,-3.7 -2,-0.2 5,-0.2 0.899 111.7 56.2 -49.8 -44.3 19.1 20.6 -0.1 5 16 A P H 3> S+ 0 0 67 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.905 109.0 47.4 -56.8 -38.5 17.9 24.1 -0.6 6 17 A D H <> S+ 0 0 88 -3,-0.8 4,-1.9 2,-0.2 -2,-0.2 0.834 110.6 52.0 -74.2 -28.4 16.1 23.1 -3.7 7 18 A V H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.953 108.7 51.6 -68.2 -43.4 14.6 20.2 -1.9 8 19 A I H X S+ 0 0 23 -4,-3.7 4,-2.9 1,-0.2 5,-0.2 0.912 107.4 52.2 -55.0 -44.7 13.5 22.5 0.8 9 20 A Q H X S+ 0 0 103 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.2 0.920 110.3 47.6 -59.7 -45.6 11.8 24.8 -1.7 10 21 A A H <>S+ 0 0 4 -4,-1.9 5,-2.0 1,-0.2 -1,-0.2 0.950 112.2 50.6 -61.5 -43.0 9.8 21.9 -3.2 11 22 A F H ><5S+ 0 0 0 -4,-2.7 3,-2.0 1,-0.3 23,-0.3 0.903 107.7 51.8 -59.3 -44.4 8.8 20.8 0.2 12 23 A K H 3<5S+ 0 0 110 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.822 103.0 61.3 -64.8 -28.0 7.6 24.3 1.1 13 24 A N T 3<5S- 0 0 93 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.367 123.4-104.5 -81.8 11.6 5.6 24.2 -2.1 14 25 A G T < 5S+ 0 0 22 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.736 75.4 139.9 78.1 18.1 3.6 21.1 -0.7 15 26 A E < - 0 0 67 -5,-2.0 19,-0.3 -6,-0.1 -1,-0.3 -0.659 56.4-113.2 -94.3 156.5 5.4 18.6 -3.0 16 27 A F - 0 0 10 -2,-0.3 182,-0.5 17,-0.1 2,-0.3 -0.537 32.0-161.3 -76.0 152.1 6.6 15.2 -2.1 17 28 A V E -Ab 32 198A 0 15,-2.5 15,-2.7 -2,-0.2 2,-0.6 -0.920 16.6-123.0-129.2 154.8 10.3 14.8 -2.1 18 29 A V E -Ab 31 199A 0 180,-2.7 182,-2.7 -2,-0.3 2,-0.5 -0.900 29.8-169.0-105.2 122.0 12.3 11.5 -2.4 19 30 A V E -Ab 30 200A 0 11,-3.1 11,-2.7 -2,-0.6 2,-0.5 -0.937 9.0-159.9-124.2 126.0 14.6 10.9 0.4 20 31 A L E -Ab 29 201A 12 180,-2.8 182,-2.7 -2,-0.5 183,-0.5 -0.834 6.2-153.5-101.2 130.6 17.3 8.2 0.8 21 32 A D - 0 0 6 7,-2.4 120,-0.1 -2,-0.5 -1,-0.0 -0.188 47.1 -62.9 -86.5-179.2 18.8 7.1 4.0 22 33 A D > > - 0 0 64 118,-0.5 5,-1.9 1,-0.1 3,-1.9 -0.377 38.4-127.6 -71.3 147.6 22.3 5.6 4.2 23 34 A P T 3 5S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.791 112.9 52.9 -58.0 -31.5 23.1 2.4 2.4 24 35 A S T 3 5S+ 0 0 100 2,-0.1 -2,-0.1 3,-0.0 -3,-0.0 0.505 113.5 48.8 -83.0 -6.7 24.4 1.0 5.5 25 36 A R T < 5S- 0 0 44 -3,-1.9 116,-0.1 3,-0.0 0, 0.0 0.474 137.3 -38.8-100.8-112.0 21.2 1.9 7.2 26 37 A E T 5 - 0 0 48 2,-0.1 3,-0.1 -4,-0.1 -2,-0.1 0.699 64.1-146.4 -84.3 -22.7 17.9 0.9 5.6 27 38 A N < + 0 0 51 -5,-1.9 2,-0.3 1,-0.2 158,-0.2 0.876 55.5 134.8 53.8 39.4 19.2 1.8 2.1 28 39 A E - 0 0 31 -6,-0.2 -7,-2.4 156,-0.1 2,-0.5 -0.878 52.4-140.2-118.8 155.6 15.6 2.9 1.4 29 40 A A E -A 20 0A 0 154,-0.5 135,-3.5 135,-0.3 2,-0.3 -0.946 18.6-163.4-112.0 131.1 13.9 5.8 -0.2 30 41 A D E -AC 19 163A 4 -11,-2.7 -11,-3.1 -2,-0.5 2,-0.5 -0.813 23.5-126.2-112.5 156.6 10.8 7.4 1.2 31 42 A L E -AC 18 162A 0 131,-2.1 131,-1.2 -2,-0.3 2,-0.4 -0.855 38.0-170.8 -89.6 125.9 8.2 9.7 -0.3 32 43 A I E +AC 17 161A 0 -15,-2.7 -15,-2.5 -2,-0.5 2,-0.3 -0.999 10.6 166.4-129.5 130.4 8.2 12.6 2.3 33 44 A I E - C 0 160A 1 127,-2.0 127,-2.1 -2,-0.4 2,-0.3 -0.959 42.9 -96.5-141.1 157.8 5.6 15.4 2.2 34 45 A A E > - C 0 159A 4 -19,-0.3 3,-0.6 -2,-0.3 4,-0.3 -0.546 31.4-148.2 -71.6 134.4 4.4 18.1 4.5 35 46 A A G > S+ 0 0 0 123,-2.5 3,-0.9 -2,-0.3 76,-0.2 0.795 79.3 80.6 -73.6 -27.4 1.2 16.9 6.3 36 47 A E G 3 S+ 0 0 68 122,-0.5 -1,-0.2 1,-0.2 123,-0.1 0.788 111.7 14.9 -53.7 -31.8 -0.6 20.2 6.6 37 48 A S G < S+ 0 0 83 -3,-0.6 -1,-0.2 2,-0.0 -2,-0.1 0.083 80.1 150.0-127.5 20.4 -2.0 20.3 3.1 38 49 A V < - 0 0 1 -3,-0.9 70,-0.2 -4,-0.3 2,-0.1 -0.366 40.7-138.3 -56.5 126.3 -1.5 16.7 1.7 39 50 A T > - 0 0 50 1,-0.1 4,-2.4 69,-0.0 5,-0.2 -0.425 16.3-113.3 -89.7 167.1 -4.4 16.2 -0.7 40 51 A T H > S+ 0 0 41 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.953 119.4 46.7 -58.3 -47.6 -6.7 13.2 -1.3 41 52 A E H > S+ 0 0 140 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.835 111.2 50.5 -65.5 -32.6 -5.2 12.7 -4.8 42 53 A Q H > S+ 0 0 47 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.902 109.2 51.6 -71.0 -39.0 -1.6 13.1 -3.5 43 54 A M H X S+ 0 0 0 -4,-2.4 4,-3.4 2,-0.2 5,-0.3 0.919 106.3 55.1 -61.6 -41.9 -2.4 10.5 -0.8 44 55 A A H X S+ 0 0 49 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.924 109.9 47.2 -55.8 -43.8 -3.7 8.1 -3.5 45 56 A F H X S+ 0 0 44 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.920 111.2 50.4 -63.6 -44.9 -0.4 8.5 -5.3 46 57 A M H X S+ 0 0 0 -4,-2.3 4,-1.2 2,-0.2 6,-0.3 0.935 112.4 46.4 -61.1 -44.4 1.5 7.9 -2.1 47 58 A V H < S+ 0 0 45 -4,-3.4 3,-0.4 1,-0.2 -2,-0.2 0.912 111.7 52.7 -62.3 -43.7 -0.5 4.7 -1.3 48 59 A R H < S+ 0 0 144 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.874 117.7 34.4 -60.7 -43.6 -0.1 3.5 -4.9 49 60 A H H < S+ 0 0 33 -4,-2.3 116,-0.7 -5,-0.2 -1,-0.2 0.486 113.2 57.3 -94.3 -3.7 3.7 3.9 -5.0 50 61 A S B < S-H 164 0B 9 -4,-1.2 114,-0.2 -3,-0.4 4,-0.1 -0.573 99.7 -84.7-114.5-169.6 4.7 3.0 -1.4 51 62 A S - 0 0 53 112,-1.9 3,-0.1 -2,-0.2 113,-0.1 0.745 59.7-124.4 -65.0 -22.1 4.4 0.2 1.0 52 63 A G S S+ 0 0 20 -6,-0.3 2,-1.3 111,-0.3 -1,-0.1 0.484 78.1 120.8 89.8 -7.6 1.1 1.7 2.0 53 64 A L - 0 0 67 110,-0.1 2,-0.6 -6,-0.1 110,-0.3 -0.805 53.3-160.5 -95.5 95.9 2.0 1.9 5.6 54 65 A I - 0 0 0 -2,-1.3 73,-2.0 71,-0.3 2,-0.2 -0.778 11.2-174.6 -85.8 115.0 1.5 5.7 5.8 55 66 A C E -dE 127 161A 9 106,-2.7 106,-2.4 -2,-0.6 28,-0.0 -0.663 18.9-146.2-109.1 164.5 3.3 7.3 8.8 56 67 A A E -d 128 0A 0 71,-2.0 73,-1.8 104,-0.3 104,-0.2 -0.826 12.8-151.4-138.4 88.4 3.3 10.8 10.1 57 68 A P E +d 129 0A 0 0, 0.0 102,-2.6 0, 0.0 2,-0.3 -0.371 28.9 161.9 -58.4 135.4 6.6 12.0 11.7 58 69 A L E -dF 130 158A 0 71,-2.6 73,-3.0 100,-0.2 100,-0.2 -0.941 36.3 -90.1-153.8 166.7 6.1 14.6 14.4 59 70 A T > - 0 0 28 98,-0.8 4,-2.4 -2,-0.3 3,-0.3 -0.452 31.8-115.2 -82.4 162.6 7.8 16.2 17.3 60 71 A P H > S+ 0 0 47 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.914 119.8 59.0 -56.7 -39.3 7.8 15.1 20.9 61 72 A E H > S+ 0 0 107 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.893 107.1 46.1 -57.9 -37.6 6.1 18.4 21.6 62 73 A R H > S+ 0 0 25 -3,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.889 107.2 56.2 -75.1 -36.6 3.3 17.3 19.3 63 74 A T H <>S+ 0 0 7 -4,-2.4 5,-3.0 1,-0.2 4,-0.4 0.909 114.2 40.5 -64.1 -33.9 3.1 13.8 20.7 64 75 A T H ><5S+ 0 0 117 -4,-2.4 3,-1.1 3,-0.2 -2,-0.2 0.934 113.7 52.3 -76.0 -45.7 2.4 15.3 24.1 65 76 A A H 3<5S+ 0 0 33 -4,-2.7 -2,-0.2 -5,-0.3 -1,-0.2 0.864 119.9 36.2 -58.1 -31.6 0.2 18.1 22.9 66 77 A L T 3<5S- 0 0 0 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.442 109.4-120.7-105.8 4.8 -1.9 15.6 21.0 67 78 A D T < 5 + 0 0 95 -3,-1.1 -3,-0.2 -4,-0.4 -4,-0.1 0.970 51.4 158.9 56.2 63.6 -1.7 12.8 23.6 68 79 A L < - 0 0 5 -5,-3.0 -1,-0.2 -6,-0.1 3,-0.1 -0.798 23.5-160.8-118.8 88.3 -0.1 10.2 21.3 69 80 A P - 0 0 70 0, 0.0 16,-2.0 0, 0.0 -5,-0.0 -0.303 32.1 -91.6 -67.4 153.6 1.5 7.6 23.5 70 81 A Q B -I 84 0C 43 14,-0.3 14,-0.3 1,-0.1 13,-0.1 -0.363 33.6-125.7 -62.1 140.7 4.2 5.2 22.1 71 82 A M S S+ 0 0 99 12,-3.2 2,-0.4 1,-0.2 13,-0.1 0.838 92.3 28.2 -58.7 -39.5 2.6 2.0 20.8 72 83 A V - 0 0 62 11,-0.5 3,-0.3 1,-0.1 -1,-0.2 -0.980 60.4-152.0-129.7 147.0 4.9 -0.0 23.0 73 84 A T S S+ 0 0 128 -2,-0.4 2,-0.8 1,-0.3 -1,-0.1 0.873 98.3 42.3 -79.9 -38.4 6.7 0.5 26.2 74 85 A H S S- 0 0 169 2,-0.0 2,-0.4 0, 0.0 -1,-0.3 -0.741 87.8-149.5-114.8 88.0 9.6 -1.8 25.5 75 86 A N - 0 0 63 -2,-0.8 7,-0.0 -3,-0.3 5,-0.0 -0.446 18.5-178.8 -62.0 110.0 10.4 -1.1 21.9 76 87 A A + 0 0 97 -2,-0.4 -1,-0.1 3,-0.0 -2,-0.0 0.403 44.7 116.2 -89.3 -6.1 11.8 -4.2 20.1 77 88 A D > - 0 0 53 4,-0.2 3,-1.0 1,-0.1 -2,-0.0 -0.445 67.4-136.7 -64.5 130.7 12.4 -2.5 16.7 78 89 A P T 3 S+ 0 0 134 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.751 105.4 44.4 -65.4 -18.9 16.2 -2.5 16.0 79 90 A R T 3 S- 0 0 107 2,-0.0 3,-0.2 0, 0.0 -2,-0.1 0.401 109.2-122.6-101.7 -3.2 15.9 1.0 14.9 80 91 A G < - 0 0 34 -3,-1.0 2,-0.2 1,-0.2 -5,-0.1 0.847 34.2-165.0 66.1 28.6 13.8 2.2 17.6 81 92 A T - 0 0 16 1,-0.2 2,-2.2 48,-0.0 -1,-0.2 -0.273 18.5-132.6 -54.4 113.5 11.2 3.3 15.1 82 93 A A + 0 0 13 48,-0.3 48,-2.3 -2,-0.2 -1,-0.2 -0.226 32.6 177.9 -71.0 53.9 9.1 5.5 17.4 83 94 A Y B -G 129 0A 62 -2,-2.2 -12,-3.2 46,-0.2 -11,-0.5 -0.327 11.7-159.1 -62.7 135.3 5.5 4.4 16.6 84 95 A T B -I 70 0C 0 44,-2.8 -14,-0.3 -14,-0.3 -13,-0.1 -0.350 45.6 -70.6 -93.2-175.3 2.7 6.1 18.6 85 96 A V - 0 0 34 -16,-2.0 -1,-0.2 -2,-0.1 2,-0.1 -0.411 65.6-104.3 -69.2 150.7 -0.6 4.5 18.9 86 97 A S - 0 0 12 41,-0.1 2,-0.3 38,-0.1 41,-0.2 -0.381 41.4-158.7 -78.0 163.1 -2.4 4.6 15.5 87 98 A V E -J 126 0D 0 39,-2.4 39,-2.2 36,-0.2 38,-0.8 -0.978 21.5-159.7-147.7 161.6 -5.2 7.1 14.6 88 99 A D E -J 121 0D 15 33,-1.8 33,-2.5 -2,-0.3 2,-0.4 -0.824 41.8 -96.3-122.9 161.2 -8.1 8.0 12.5 89 100 A A E -J 120 0D 2 -2,-0.3 2,-1.7 31,-0.2 31,-0.2 -0.623 23.5-139.6 -79.5 127.5 -9.6 11.5 12.0 90 101 A E + 0 0 94 29,-3.6 -1,-0.1 -2,-0.4 3,-0.0 -0.703 59.9 128.1 -86.0 91.8 -12.6 12.3 14.2 91 102 A H S > S- 0 0 69 -2,-1.7 3,-2.1 1,-0.1 -2,-0.1 -0.995 71.0-119.0-146.2 146.3 -14.4 14.1 11.4 92 103 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.802 112.7 55.7 -58.7 -26.1 -17.8 13.7 9.9 93 104 A S T 3 S+ 0 0 46 8,-0.0 2,-0.2 -3,-0.0 9,-0.1 0.560 84.2 104.0 -83.9 -5.2 -16.4 12.9 6.6 94 105 A T < + 0 0 13 -3,-2.1 -6,-0.0 1,-0.1 -3,-0.0 -0.555 38.7 165.2 -74.5 142.7 -14.4 10.0 7.9 95 106 A T S S- 0 0 103 -2,-0.2 -1,-0.1 4,-0.1 -4,-0.1 0.429 73.4 -12.7-117.4 -94.8 -15.8 6.5 7.1 96 107 A T S S- 0 0 90 1,-0.1 -2,-0.1 29,-0.0 0, 0.0 0.507 83.1-127.4 -89.5 -5.0 -13.5 3.5 7.6 97 108 A G S S+ 0 0 1 1,-0.1 28,-0.1 27,-0.1 9,-0.1 0.301 88.0 86.5 82.5 -13.3 -10.3 5.5 7.9 98 109 A I + 0 0 78 4,-0.1 -1,-0.1 5,-0.1 5,-0.0 0.777 59.1 100.9 -96.3 -22.8 -8.3 3.7 5.2 99 110 A S S > S- 0 0 48 1,-0.1 4,-2.9 4,-0.1 5,-0.3 -0.174 86.1-109.7 -58.5 157.9 -9.2 5.5 1.9 100 111 A A H > S+ 0 0 21 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.877 122.1 54.5 -54.2 -38.9 -6.8 8.1 0.5 101 112 A H H > S+ 0 0 63 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.958 111.7 43.6 -59.5 -50.4 -9.4 10.7 1.5 102 113 A D H > S+ 0 0 5 1,-0.2 4,-2.4 2,-0.2 -13,-0.2 0.917 115.9 45.1 -62.7 -45.3 -9.5 9.5 5.2 103 114 A R H X S+ 0 0 21 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.915 112.6 50.6 -68.3 -40.6 -5.8 9.1 5.6 104 115 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 -5,-0.3 -1,-0.2 0.900 110.8 52.0 -61.9 -39.2 -5.0 12.4 4.0 105 116 A L H X S+ 0 0 13 -4,-2.2 4,-2.7 -5,-0.2 5,-0.2 0.929 106.8 51.4 -61.9 -46.2 -7.5 14.0 6.3 106 117 A A H X S+ 0 0 1 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.897 109.5 51.6 -58.7 -39.9 -6.0 12.4 9.4 107 118 A C H X S+ 0 0 0 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.925 110.4 46.3 -63.3 -47.6 -2.6 13.8 8.3 108 119 A R H X S+ 0 0 76 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.918 112.9 51.5 -62.4 -40.8 -3.8 17.4 7.9 109 120 A M H >< S+ 0 0 30 -4,-2.7 3,-0.9 1,-0.3 -2,-0.2 0.906 104.6 54.2 -64.3 -43.9 -5.6 17.2 11.2 110 121 A L H 3< S+ 0 0 0 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.848 114.2 44.9 -59.0 -28.8 -2.6 16.0 13.0 111 122 A A H 3< S+ 0 0 0 -4,-1.2 -1,-0.2 -76,-0.2 -2,-0.2 0.607 84.4 119.3 -89.8 -10.8 -0.8 19.1 11.6 112 123 A A X< - 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0 0 16 -5,-2.5 -1,-0.2 -6,-0.2 2,-0.2 -0.768 54.1-116.5-110.8 158.3 10.1 15.3 -7.7 198 209 A K E -b 17 0A 79 -182,-0.5 -180,-2.7 -2,-0.3 2,-0.4 -0.573 31.3-161.1 -87.7 153.1 13.3 16.4 -6.0 199 210 A V E +b 18 0A 0 -182,-0.2 -197,-2.6 -2,-0.2 2,-0.3 -0.997 17.6 153.0-137.3 138.2 15.4 13.7 -4.6 200 211 A C E -b 19 0A 0 -182,-2.7 -180,-2.8 -2,-0.4 2,-0.3 -0.928 37.3-102.9-152.1 178.7 18.2 13.8 -2.0 201 212 A T E > -b 20 0A 17 -2,-0.3 4,-2.3 -199,-0.2 -180,-0.2 -0.839 20.6-132.8-108.2 146.5 20.1 11.9 0.7 202 213 A I H > S+ 0 0 3 -182,-2.7 4,-2.8 -2,-0.3 5,-0.2 0.905 110.5 64.6 -63.5 -32.4 19.7 12.3 4.5 203 214 A E H > S+ 0 0 126 -183,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.947 104.4 41.6 -54.5 -48.5 23.4 12.5 4.4 204 215 A D H > S+ 0 0 64 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.875 111.0 59.5 -68.9 -31.9 23.3 15.8 2.4 205 216 A M H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.886 106.4 46.8 -58.3 -39.4 20.4 16.8 4.7 206 217 A I H X S+ 0 0 5 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.954 108.6 53.7 -68.2 -45.8 22.7 16.5 7.6 207 218 A A H X S+ 0 0 45 -4,-2.4 4,-0.9 -5,-0.2 -2,-0.2 0.897 108.6 51.8 -55.6 -38.0 25.5 18.4 5.8 208 219 A H H >X S+ 0 0 43 -4,-2.4 3,-1.3 1,-0.2 4,-0.6 0.969 111.5 44.6 -60.4 -56.6 23.0 21.2 5.3 209 220 A V H >X S+ 0 0 4 -4,-2.3 4,-3.1 1,-0.3 3,-1.3 0.861 105.0 62.8 -56.1 -41.7 21.9 21.4 8.9 210 221 A E H 3X S+ 0 0 32 -4,-3.0 4,-2.6 1,-0.2 -1,-0.3 0.800 88.6 71.8 -55.7 -27.5 25.5 21.2 10.1 211 222 A K H << S+ 0 0 170 -3,-1.3 -1,-0.2 -4,-0.9 -2,-0.2 0.887 115.2 23.5 -59.2 -33.5 26.1 24.5 8.2 212 223 A T H << S+ 0 0 116 -3,-1.3 -2,-0.2 -4,-0.6 -1,-0.2 0.832 134.9 34.5 -97.7 -40.4 24.1 26.1 11.0 213 224 A E H < S- 0 0 103 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.562 94.9-131.1 -96.0 -9.6 24.5 23.7 13.9 214 225 A G < - 0 0 35 -4,-2.6 2,-0.3 -5,-0.3 -1,-0.2 -0.077 51.7 -45.4 78.7 170.3 28.0 22.3 13.6 215 226 A K 0 0 157 1,-0.1 -8,-0.0 -5,-0.1 -78,-0.0 -0.607 360.0 360.0 -75.2 134.2 28.6 18.5 13.8 216 227 A L 0 0 126 -2,-0.3 -1,-0.1 -79,-0.1 -2,-0.1 -0.330 360.0 360.0 -53.9 360.0 26.6 16.8 16.6