==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 08-OCT-01 1K4O . 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) . 10469.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 143 66.2 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 . 12 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 26.9 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 1 2 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 0 116 0, 0.0 199,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 146.6 21.0 14.1 -6.2 2 13 A D - 0 0 28 197,-3.0 199,-0.3 1,-0.1 2,-0.2 -0.492 360.0-101.2 -82.6 154.9 19.5 17.5 -5.8 3 14 A A >> - 0 0 52 -2,-0.2 4,-1.7 1,-0.1 3,-1.1 -0.496 32.8-117.0 -72.9 141.6 21.0 20.1 -3.5 4 15 A I H 3> S+ 0 0 8 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.863 111.8 58.3 -51.7 -40.6 19.3 20.4 -0.1 5 16 A P H 3> S+ 0 0 71 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.887 107.8 47.8 -57.5 -36.1 18.1 24.0 -0.7 6 17 A D H <> S+ 0 0 89 -3,-1.1 4,-2.0 2,-0.2 -2,-0.2 0.847 110.1 51.4 -73.6 -32.8 16.3 22.9 -3.8 7 18 A V H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.914 109.3 52.3 -67.2 -42.3 14.7 20.0 -1.9 8 19 A I H X S+ 0 0 23 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.920 107.9 50.3 -58.8 -45.6 13.6 22.4 0.8 9 20 A Q H X S+ 0 0 99 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.2 0.934 111.2 48.0 -61.3 -43.4 11.9 24.7 -1.7 10 21 A A H <>S+ 0 0 4 -4,-2.0 5,-2.1 1,-0.2 -2,-0.2 0.936 112.7 49.4 -62.6 -40.3 10.0 21.8 -3.3 11 22 A F H ><5S+ 0 0 0 -4,-2.6 3,-1.8 1,-0.2 23,-0.3 0.897 107.6 53.9 -65.1 -38.7 9.0 20.7 0.1 12 23 A K H 3<5S+ 0 0 109 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.832 102.7 59.3 -63.3 -30.9 7.8 24.2 1.0 13 24 A N T 3<5S- 0 0 100 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.291 123.5-105.2 -81.1 10.1 5.7 24.1 -2.2 14 25 A G T < 5S+ 0 0 24 -3,-1.8 2,-0.2 1,-0.2 -3,-0.2 0.669 74.7 139.5 77.4 17.3 3.8 21.1 -0.8 15 26 A E < - 0 0 67 -5,-2.1 19,-0.4 1,-0.1 -1,-0.2 -0.560 57.0-109.7 -92.1 158.5 5.5 18.5 -3.1 16 27 A F - 0 0 10 -2,-0.2 182,-0.6 17,-0.1 2,-0.3 -0.580 32.3-160.0 -74.7 148.2 6.7 15.1 -2.2 17 28 A V E -Ab 32 198A 0 15,-2.4 15,-2.5 -2,-0.2 2,-0.6 -0.933 15.6-126.8-126.7 151.0 10.5 14.7 -2.1 18 29 A V E -Ab 31 199A 0 180,-2.5 182,-2.7 -2,-0.3 2,-0.5 -0.894 28.8-171.5-101.9 122.7 12.3 11.4 -2.3 19 30 A V E -Ab 30 200A 0 11,-2.6 11,-2.2 -2,-0.6 2,-0.4 -0.950 8.7-159.4-128.0 123.5 14.8 10.7 0.5 20 31 A L E -Ab 29 201A 11 180,-2.6 182,-2.7 -2,-0.5 183,-0.4 -0.804 8.1-149.2 -99.5 132.9 17.3 8.0 0.8 21 32 A D - 0 0 5 7,-2.4 120,-0.1 -2,-0.4 -1,-0.0 -0.223 47.7 -61.5 -86.1-176.6 18.8 6.9 4.1 22 33 A D > > - 0 0 63 118,-0.4 3,-2.4 1,-0.1 5,-1.4 -0.425 39.9-126.9 -70.4 144.6 22.3 5.5 4.3 23 34 A P T 3 5S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.748 112.2 55.7 -57.6 -24.3 23.1 2.3 2.4 24 35 A S T 3 5S+ 0 0 103 2,-0.0 -2,-0.1 3,-0.0 -3,-0.0 0.479 112.2 44.9 -87.0 -4.2 24.4 0.8 5.6 25 36 A R T < 5S- 0 0 85 -3,-2.4 116,-0.1 115,-0.0 0, 0.0 0.487 137.2 -35.4-107.0-110.7 21.1 1.5 7.4 26 37 A E T 5 - 0 0 69 2,-0.1 3,-0.1 -4,-0.1 115,-0.0 0.767 65.2-147.2 -84.9 -26.0 17.8 0.7 5.7 27 38 A N < + 0 0 50 -5,-1.4 2,-0.3 1,-0.2 158,-0.2 0.883 54.3 134.9 60.5 37.8 19.1 1.6 2.2 28 39 A E - 0 0 33 -6,-0.2 -7,-2.4 156,-0.1 2,-0.4 -0.887 52.0-141.9-119.3 152.6 15.6 2.7 1.5 29 40 A A E -A 20 0A 1 154,-0.6 135,-3.0 135,-0.4 2,-0.3 -0.920 18.9-164.9-110.4 138.5 13.9 5.7 -0.1 30 41 A D E -AC 19 163A 5 -11,-2.2 -11,-2.6 -2,-0.4 2,-0.5 -0.879 24.3-123.5-116.0 153.0 10.8 7.2 1.2 31 42 A L E -AC 18 162A 0 131,-2.5 131,-1.4 -2,-0.3 2,-0.4 -0.814 37.7-171.2 -83.1 132.8 8.3 9.6 -0.2 32 43 A I E +AC 17 161A 0 -15,-2.5 -15,-2.4 -2,-0.5 2,-0.3 -0.999 11.2 164.1-133.3 130.4 8.2 12.5 2.3 33 44 A I E - C 0 160A 1 127,-2.1 127,-2.2 -2,-0.4 2,-0.3 -0.970 44.3 -94.5-142.9 157.0 5.7 15.4 2.2 34 45 A A E > - C 0 159A 4 -19,-0.4 3,-0.5 -2,-0.3 125,-0.2 -0.543 31.2-147.3 -70.3 134.4 4.5 18.1 4.5 35 46 A A G > S+ 0 0 0 123,-2.3 3,-1.2 -2,-0.3 76,-0.2 0.776 79.8 82.7 -72.0 -28.4 1.3 16.9 6.3 36 47 A E G 3 S+ 0 0 70 122,-0.5 -1,-0.2 1,-0.3 123,-0.1 0.766 110.1 13.4 -53.4 -35.8 -0.5 20.2 6.5 37 48 A S G < S+ 0 0 83 -3,-0.5 -1,-0.3 2,-0.0 -2,-0.1 0.025 80.4 151.2-127.5 26.8 -1.9 20.3 3.0 38 49 A V < - 0 0 1 -3,-1.2 70,-0.2 66,-0.2 2,-0.1 -0.416 39.1-138.9 -60.5 128.9 -1.5 16.7 1.7 39 50 A T > - 0 0 50 -2,-0.1 4,-2.6 1,-0.1 5,-0.2 -0.432 17.2-114.1 -92.3 165.6 -4.3 16.2 -0.7 40 51 A T H > S+ 0 0 39 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.928 119.4 48.2 -57.7 -44.2 -6.6 13.2 -1.3 41 52 A E H > S+ 0 0 141 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.849 110.6 50.2 -67.6 -36.3 -5.0 12.8 -4.8 42 53 A Q H > S+ 0 0 48 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.914 109.8 51.1 -66.6 -42.2 -1.5 13.1 -3.5 43 54 A M H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 5,-0.3 0.899 106.5 54.8 -62.0 -38.3 -2.3 10.5 -0.8 44 55 A A H X S+ 0 0 48 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.920 109.4 47.5 -61.3 -39.9 -3.7 8.1 -3.5 45 56 A F H X S+ 0 0 44 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.939 111.3 51.3 -64.8 -44.5 -0.4 8.5 -5.3 46 57 A M H X S+ 0 0 0 -4,-2.7 4,-1.6 1,-0.2 6,-0.3 0.932 111.7 46.5 -58.6 -45.1 1.6 7.8 -2.1 47 58 A V H < S+ 0 0 45 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.917 111.3 52.7 -63.5 -43.7 -0.4 4.7 -1.4 48 59 A R H < S+ 0 0 144 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.866 118.9 32.8 -60.8 -41.0 -0.1 3.4 -4.9 49 60 A H H < S+ 0 0 33 -4,-2.1 116,-0.9 -5,-0.1 -1,-0.2 0.513 113.7 60.2 -98.7 -4.9 3.7 3.7 -5.0 50 61 A S B < S-H 164 0B 9 -4,-1.6 114,-0.2 114,-0.2 4,-0.1 -0.479 99.1 -88.3-109.9-172.7 4.7 3.0 -1.5 51 62 A S - 0 0 50 112,-2.0 3,-0.1 2,-0.2 113,-0.1 0.701 58.8-122.1 -65.6 -20.6 4.4 0.1 1.0 52 63 A G S S+ 0 0 15 -6,-0.3 2,-1.3 111,-0.3 -1,-0.1 0.377 79.7 121.2 90.5 -9.1 1.0 1.6 2.0 53 64 A L - 0 0 94 110,-0.1 2,-0.6 -6,-0.1 110,-0.3 -0.783 52.0-163.5 -89.4 93.0 2.1 2.0 5.7 54 65 A I - 0 0 0 -2,-1.3 73,-1.8 71,-0.3 2,-0.3 -0.772 9.4-173.9 -88.1 116.1 1.5 5.7 5.8 55 66 A C E -dE 127 161A 10 106,-2.8 106,-2.4 -2,-0.6 28,-0.0 -0.733 19.4-146.6-109.8 161.0 3.3 7.3 8.7 56 67 A A E -d 128 0A 0 71,-2.1 73,-1.9 -2,-0.3 104,-0.2 -0.821 13.0-152.8-133.1 88.5 3.3 10.8 10.1 57 68 A P E +d 129 0A 0 0, 0.0 102,-2.7 0, 0.0 2,-0.3 -0.393 27.2 163.2 -59.1 135.2 6.6 12.0 11.7 58 69 A L E -dF 130 158A 0 71,-2.8 73,-2.9 100,-0.2 100,-0.2 -0.947 35.9 -91.1-150.0 165.3 6.1 14.6 14.3 59 70 A T > - 0 0 30 98,-0.9 4,-2.4 -2,-0.3 3,-0.4 -0.393 33.0-113.6 -78.3 161.9 8.0 16.2 17.2 60 71 A P H > S+ 0 0 44 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.895 119.6 59.1 -57.5 -37.7 8.0 15.1 20.8 61 72 A E H > S+ 0 0 110 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.895 107.2 46.3 -59.3 -37.3 6.2 18.4 21.6 62 73 A R H > S+ 0 0 26 -3,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.899 108.0 55.2 -74.6 -36.3 3.4 17.3 19.2 63 74 A T H <>S+ 0 0 10 -4,-2.4 5,-2.6 1,-0.2 4,-0.4 0.883 113.4 42.7 -64.5 -32.1 3.1 13.9 20.7 64 75 A T H ><5S+ 0 0 120 -4,-2.2 3,-1.0 3,-0.2 -2,-0.2 0.948 114.7 49.5 -74.6 -46.5 2.6 15.4 24.1 65 76 A A H 3<5S+ 0 0 39 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.842 119.2 37.9 -59.6 -37.3 0.2 18.1 22.8 66 77 A L T 3<5S- 0 0 0 -4,-2.5 -1,-0.3 50,-0.2 -2,-0.2 0.402 109.4-121.4 -96.7 1.5 -1.9 15.5 21.0 67 78 A D T < 5 + 0 0 98 -3,-1.0 -3,-0.2 -4,-0.4 -4,-0.1 0.956 53.2 157.3 55.7 61.5 -1.6 12.8 23.6 68 79 A L < - 0 0 5 -5,-2.6 -1,-0.2 -6,-0.1 3,-0.1 -0.830 21.5-166.8-118.1 87.1 -0.0 10.2 21.4 69 80 A P - 0 0 77 0, 0.0 16,-2.1 0, 0.0 2,-0.0 -0.313 34.5 -85.5 -72.7 159.5 1.8 7.7 23.6 70 81 A Q B -I 84 0C 40 14,-0.3 14,-0.3 1,-0.1 3,-0.1 -0.356 31.5-128.0 -64.1 141.7 4.3 5.2 22.1 71 82 A M S S+ 0 0 96 12,-2.8 2,-0.4 1,-0.2 -1,-0.1 0.857 96.9 31.2 -59.8 -40.1 2.7 2.0 20.9 72 83 A V - 0 0 68 11,-0.5 3,-0.5 1,-0.1 -1,-0.2 -0.993 65.0-154.0-127.3 133.5 5.1 -0.0 22.9 73 84 A T S S+ 0 0 135 -2,-0.4 2,-0.4 1,-0.2 -1,-0.1 0.827 96.6 36.3 -65.9 -37.6 6.7 1.0 26.3 74 85 A H S S- 0 0 177 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 -0.678 92.7-143.7-123.1 76.9 9.8 -1.2 25.8 75 86 A N - 0 0 64 -3,-0.5 5,-0.1 -2,-0.4 7,-0.0 -0.025 12.9-139.3 -43.6 129.6 10.7 -1.1 22.0 76 87 A A S S+ 0 0 108 1,-0.2 -1,-0.1 2,-0.1 0, 0.0 0.836 101.6 50.2 -58.8 -29.9 12.0 -4.2 20.3 77 88 A D S > S- 0 0 90 4,-0.2 3,-0.8 1,-0.1 -1,-0.2 -0.934 72.6-161.0-112.4 117.8 14.3 -1.7 18.5 78 89 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.774 104.5 28.7 -68.5 -26.6 16.2 0.7 20.8 79 90 A R T 3 S+ 0 0 197 2,-0.0 3,-0.1 -4,-0.0 -2,-0.0 -0.005 107.4 142.6-114.9 18.2 16.9 3.1 17.9 80 91 A G < - 0 0 10 -3,-0.8 -5,-0.1 1,-0.2 0, 0.0 -0.176 66.1 -80.2 -65.8 154.0 13.7 1.7 16.6 81 92 A T - 0 0 34 1,-0.1 2,-1.6 48,-0.0 -4,-0.2 -0.266 45.8-129.8 -52.0 128.6 11.1 3.6 14.8 82 93 A A - 0 0 13 48,-0.3 48,-2.3 -3,-0.1 -1,-0.1 -0.451 31.5-176.7 -89.7 64.6 9.0 5.4 17.4 83 94 A Y B -G 129 0A 77 -2,-1.6 -12,-2.8 46,-0.2 -11,-0.5 -0.419 8.3-158.4 -62.2 135.4 5.5 4.5 16.5 84 95 A T B -I 70 0C 0 44,-2.5 -14,-0.3 -14,-0.3 3,-0.1 -0.428 46.4 -65.2 -94.8-176.6 2.8 6.1 18.6 85 96 A V - 0 0 34 -16,-2.1 -1,-0.2 -2,-0.2 2,-0.1 -0.354 67.0-107.0 -61.8 147.5 -0.7 4.6 18.9 86 97 A S - 0 0 12 41,-0.1 2,-0.3 38,-0.1 41,-0.2 -0.397 39.5-157.7 -77.9 160.9 -2.4 4.8 15.4 87 98 A V E -J 126 0D 0 39,-2.5 39,-1.8 36,-0.2 38,-0.8 -0.949 21.0-161.6-141.6 160.3 -5.1 7.2 14.6 88 99 A D E -J 121 0D 15 33,-1.9 33,-2.6 -2,-0.3 2,-0.4 -0.908 42.6 -96.2-127.7 158.9 -8.0 8.1 12.4 89 100 A A E -J 120 0D 1 -2,-0.3 2,-1.3 13,-0.3 31,-0.2 -0.598 23.3-138.5 -79.0 133.2 -9.5 11.6 12.0 90 101 A E + 0 0 94 29,-3.0 -1,-0.1 -2,-0.4 3,-0.0 -0.758 60.0 123.1 -88.2 96.7 -12.6 12.4 14.1 91 102 A H S > S- 0 0 74 -2,-1.3 3,-1.7 4,-0.1 -2,-0.0 -0.979 73.2-115.0-153.9 149.1 -14.5 14.2 11.4 92 103 A P T 3 S+ 0 0 125 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.750 113.2 57.4 -61.0 -24.2 -17.9 13.8 9.9 93 104 A S T 3 S+ 0 0 44 8,-0.0 2,-0.2 -3,-0.0 9,-0.1 0.553 82.7 102.4 -83.9 -9.0 -16.4 13.0 6.5 94 105 A T < + 0 0 12 -3,-1.7 -3,-0.0 1,-0.1 -6,-0.0 -0.566 40.9 169.4 -73.1 141.9 -14.3 10.1 7.8 95 106 A T S S- 0 0 102 -2,-0.2 -1,-0.1 4,-0.0 -4,-0.1 0.487 72.6 -15.0-113.4 -96.1 -15.7 6.6 7.0 96 107 A T S S- 0 0 91 1,-0.0 -2,-0.1 28,-0.0 0, 0.0 0.577 83.8-121.9 -89.5 -8.2 -13.5 3.6 7.7 97 108 A G S S+ 0 0 1 27,-0.1 28,-0.2 28,-0.0 9,-0.1 0.252 91.0 86.4 90.7 -15.0 -10.2 5.5 8.0 98 109 A I + 0 0 78 4,-0.1 5,-0.1 5,-0.1 -1,-0.0 0.712 58.2 101.0 -95.9 -22.2 -8.3 3.8 5.2 99 110 A S S > S- 0 0 45 1,-0.1 4,-3.0 4,-0.1 5,-0.3 -0.177 84.1-110.6 -61.9 161.3 -9.2 5.6 2.1 100 111 A A H > S+ 0 0 22 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.898 121.9 52.9 -54.1 -41.3 -6.8 8.1 0.5 101 112 A H H > S+ 0 0 67 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.948 112.3 43.3 -58.9 -50.0 -9.3 10.8 1.5 102 113 A D H > S+ 0 0 4 2,-0.2 4,-2.2 1,-0.2 -13,-0.3 0.898 114.8 47.1 -66.9 -41.2 -9.4 9.6 5.1 103 114 A R H X S+ 0 0 22 -4,-3.0 4,-2.1 2,-0.2 -1,-0.2 0.908 112.6 49.9 -68.1 -41.7 -5.7 9.1 5.6 104 115 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 -5,-0.3 5,-0.2 0.927 110.8 51.5 -59.5 -43.3 -4.9 12.5 4.0 105 116 A L H X S+ 0 0 14 -4,-2.2 4,-2.7 -5,-0.3 5,-0.2 0.920 107.7 51.2 -59.7 -44.5 -7.5 14.1 6.4 106 117 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.916 111.0 49.2 -60.4 -42.5 -5.9 12.5 9.4 107 118 A C H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.928 111.4 47.6 -63.0 -44.9 -2.5 13.8 8.4 108 119 A R H X S+ 0 0 73 -4,-2.7 4,-0.7 1,-0.2 -1,-0.2 0.902 112.8 50.2 -63.9 -37.6 -3.8 17.4 7.8 109 120 A M H >< S+ 0 0 30 -4,-2.7 3,-0.6 1,-0.2 -1,-0.2 0.881 105.6 54.9 -68.8 -36.6 -5.5 17.3 11.2 110 121 A L H 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.873 113.2 44.7 -59.9 -35.6 -2.4 16.1 13.0 111 122 A A H 3< S+ 0 0 0 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.560 85.7 118.6 -84.7 -12.5 -0.6 19.1 11.5 112 123 A A X< - 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0 0 15 -5,-2.6 -1,-0.2 -6,-0.2 2,-0.2 -0.758 54.8-117.4-108.3 156.1 10.2 15.2 -7.7 198 209 A K E -b 17 0A 76 -182,-0.6 -180,-2.5 -2,-0.3 2,-0.3 -0.530 31.0-159.7 -84.6 154.1 13.4 16.3 -6.0 199 210 A V E +b 18 0A 0 -182,-0.2 -197,-3.0 -2,-0.2 2,-0.3 -0.993 19.1 150.4-139.4 139.2 15.6 13.5 -4.6 200 211 A C E -b 19 0A 0 -182,-2.7 -180,-2.6 -2,-0.3 2,-0.3 -0.934 36.5-104.0-154.1 179.9 18.3 13.6 -2.0 201 212 A T E > -b 20 0A 17 -2,-0.3 4,-2.1 -199,-0.3 -180,-0.2 -0.872 21.5-129.5-113.2 150.2 20.1 11.7 0.8 202 213 A I H > S+ 0 0 3 -182,-2.7 4,-2.8 -2,-0.3 5,-0.2 0.892 111.5 62.6 -62.1 -33.7 19.8 12.1 4.5 203 214 A E H > S+ 0 0 119 -183,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.939 105.2 43.8 -58.0 -45.0 23.6 12.3 4.5 204 215 A D H > S+ 0 0 64 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.860 111.3 55.7 -67.8 -33.5 23.4 15.5 2.4 205 216 A M H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.916 107.6 48.4 -63.1 -40.9 20.5 16.7 4.7 206 217 A I H X S+ 0 0 4 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.940 109.0 53.0 -62.9 -44.2 22.8 16.3 7.7 207 218 A A H X S+ 0 0 44 -4,-2.2 4,-0.8 -5,-0.2 -2,-0.2 0.909 108.9 51.6 -57.4 -39.2 25.6 18.2 5.9 208 219 A H H >X S+ 0 0 43 -4,-2.2 3,-1.2 1,-0.2 4,-0.5 0.961 111.1 45.5 -62.0 -52.3 23.1 21.0 5.3 209 220 A V H >X S+ 0 0 6 -4,-2.4 4,-3.0 1,-0.3 3,-1.4 0.872 105.1 62.3 -59.5 -39.1 22.1 21.2 8.9 210 221 A E H 3X S+ 0 0 32 -4,-2.7 4,-2.4 1,-0.3 -1,-0.3 0.753 88.1 71.8 -59.3 -25.4 25.7 21.1 10.1 211 222 A K H << S+ 0 0 172 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.842 115.3 24.2 -60.8 -31.3 26.4 24.4 8.2 212 223 A T H << S+ 0 0 121 -3,-1.4 -2,-0.2 -4,-0.5 -1,-0.2 0.800 135.9 31.7 -97.9 -40.5 24.4 26.0 11.0 213 224 A E H < S- 0 0 102 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.553 94.6-134.3 -98.3 -8.8 24.7 23.6 13.9 214 225 A G < - 0 0 35 -4,-2.4 2,-0.2 -5,-0.3 -1,-0.2 -0.096 51.1 -41.3 74.2 173.0 28.2 22.1 13.4 215 226 A K 0 0 157 -5,-0.1 -8,-0.0 1,-0.1 -78,-0.0 -0.557 360.0 360.0 -73.2 142.1 28.7 18.3 13.8 216 227 A L 0 0 133 -2,-0.2 -1,-0.1 -79,-0.1 -2,-0.1 -0.557 360.0 360.0 -69.6 360.0 26.9 16.7 16.6