==== 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 1K4P . 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) . 10251.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 144 66.7 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 . 34 15.7 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 . 1 0.5 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 . 13 6.0 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 . 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 0 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 1 2 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 0 122 0, 0.0 199,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 156.1 21.0 14.3 -6.1 2 13 A D - 0 0 32 197,-3.0 199,-0.2 1,-0.1 2,-0.2 -0.520 360.0 -98.9 -84.2 156.1 19.4 17.7 -5.8 3 14 A A >> - 0 0 54 -2,-0.2 4,-1.7 1,-0.1 3,-1.0 -0.486 32.6-117.6 -72.9 142.2 20.9 20.3 -3.5 4 15 A I H 3> S+ 0 0 8 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.863 112.1 58.5 -51.8 -40.7 19.2 20.6 -0.1 5 16 A P H 3> S+ 0 0 72 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.905 107.7 47.9 -58.0 -35.6 18.0 24.2 -0.6 6 17 A D H <> S+ 0 0 86 -3,-1.0 4,-2.1 2,-0.2 -2,-0.2 0.842 110.4 51.4 -72.5 -34.3 16.1 23.0 -3.7 7 18 A V H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.924 109.2 51.0 -65.0 -45.2 14.6 20.1 -1.8 8 19 A I H X S+ 0 0 23 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.930 108.9 51.4 -58.7 -43.8 13.5 22.5 0.9 9 20 A Q H X S+ 0 0 94 -4,-1.9 4,-1.8 -5,-0.2 -1,-0.2 0.932 110.4 47.8 -61.1 -45.1 11.8 24.8 -1.6 10 21 A A H <>S+ 0 0 0 -4,-2.1 5,-2.1 1,-0.2 -1,-0.2 0.924 112.7 49.1 -61.6 -41.0 9.9 21.9 -3.2 11 22 A F H ><5S+ 0 0 0 -4,-2.6 3,-1.8 1,-0.2 23,-0.3 0.895 108.1 53.9 -64.7 -40.7 8.8 20.7 0.2 12 23 A K H 3<5S+ 0 0 111 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.876 103.2 58.1 -61.7 -33.5 7.7 24.2 1.1 13 24 A N T 3<5S- 0 0 97 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.351 124.2-104.4 -77.8 6.5 5.6 24.2 -2.1 14 25 A G T < 5S+ 0 0 24 -3,-1.8 2,-0.2 1,-0.2 -3,-0.2 0.715 74.9 139.7 80.8 17.6 3.7 21.1 -0.8 15 26 A E < - 0 0 63 -5,-2.1 19,-0.4 1,-0.1 -1,-0.2 -0.590 56.9-109.7 -91.5 157.4 5.4 18.6 -3.1 16 27 A F - 0 0 11 -2,-0.2 182,-0.6 17,-0.1 2,-0.3 -0.558 32.8-159.6 -73.1 150.5 6.6 15.1 -2.2 17 28 A V E -Ab 32 198A 0 15,-2.5 15,-2.6 -2,-0.2 2,-0.5 -0.931 15.0-127.2-126.8 153.3 10.4 14.8 -2.0 18 29 A V E -Ab 31 199A 0 180,-2.6 182,-2.5 -2,-0.3 2,-0.5 -0.909 28.1-172.1-105.9 121.6 12.3 11.5 -2.3 19 30 A V E -Ab 30 200A 0 11,-2.6 11,-2.2 -2,-0.5 2,-0.4 -0.960 8.2-159.2-126.7 121.8 14.8 10.9 0.6 20 31 A L E -Ab 29 201A 12 180,-2.6 182,-2.7 -2,-0.5 183,-0.4 -0.806 8.0-149.6 -98.8 133.9 17.3 8.1 0.9 21 32 A D - 0 0 6 7,-2.3 120,-0.1 -2,-0.4 -1,-0.0 -0.262 46.6 -61.6 -88.5-179.6 18.8 7.0 4.1 22 33 A D > > - 0 0 63 118,-0.4 3,-2.6 1,-0.1 5,-1.5 -0.383 39.8-127.4 -66.9 144.6 22.3 5.6 4.4 23 34 A P T 3 5S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.783 112.5 54.3 -60.0 -21.8 23.1 2.4 2.5 24 35 A S T 3 5S+ 0 0 102 2,-0.0 -2,-0.1 3,-0.0 -3,-0.0 0.493 112.4 45.8 -91.4 1.6 24.4 0.9 5.7 25 36 A R T < 5S- 0 0 47 -3,-2.6 116,-0.1 115,-0.0 0, 0.0 0.460 137.7 -35.7-106.6-110.0 21.1 1.7 7.5 26 37 A E T 5 - 0 0 46 2,-0.1 3,-0.1 -4,-0.0 -2,-0.0 0.748 65.1-146.1 -86.1 -23.6 17.9 0.8 5.7 27 38 A N < + 0 0 53 -5,-1.5 2,-0.3 1,-0.2 158,-0.2 0.900 56.4 130.5 56.3 42.0 19.2 1.7 2.2 28 39 A E - 0 0 37 -6,-0.2 -7,-2.3 156,-0.1 2,-0.4 -0.900 54.2-139.0-127.1 154.3 15.6 2.8 1.4 29 40 A A E -A 20 0A 1 154,-0.6 135,-3.0 135,-0.3 2,-0.4 -0.923 18.3-164.2-110.6 138.4 14.0 5.8 -0.1 30 41 A D E -AC 19 163A 1 -11,-2.2 -11,-2.6 -2,-0.4 2,-0.5 -0.889 23.8-123.0-117.3 150.8 10.8 7.3 1.3 31 42 A L E -AC 18 162A 0 131,-2.4 131,-1.4 -2,-0.4 2,-0.4 -0.800 36.2-169.0 -81.0 135.6 8.3 9.7 -0.2 32 43 A I E +AC 17 161A 0 -15,-2.6 -15,-2.5 -2,-0.5 2,-0.3 -0.998 12.1 165.1-132.6 130.9 8.2 12.6 2.3 33 44 A I E - C 0 160A 1 127,-2.1 127,-2.0 -2,-0.4 2,-0.3 -0.977 43.5 -97.2-143.9 152.1 5.6 15.4 2.2 34 45 A A E > - C 0 159A 4 -19,-0.4 3,-0.6 -2,-0.3 125,-0.2 -0.530 29.9-146.4 -68.6 135.4 4.3 18.1 4.5 35 46 A A G > S+ 0 0 0 123,-2.2 3,-1.1 -2,-0.3 76,-0.2 0.768 79.7 84.7 -72.6 -26.2 1.1 16.9 6.3 36 47 A E G 3 S+ 0 0 66 122,-0.5 -1,-0.2 1,-0.3 123,-0.1 0.766 109.6 10.8 -52.4 -36.5 -0.6 20.2 6.5 37 48 A S G < S+ 0 0 84 -3,-0.6 -1,-0.3 2,-0.0 -2,-0.1 0.013 80.6 152.4-131.1 26.8 -2.1 20.3 3.0 38 49 A V < - 0 0 1 -3,-1.1 70,-0.2 66,-0.2 2,-0.2 -0.400 37.7-139.9 -60.0 130.6 -1.6 16.7 1.7 39 50 A T > - 0 0 51 -2,-0.1 4,-2.8 1,-0.1 5,-0.2 -0.504 17.9-112.7 -94.0 166.0 -4.5 16.1 -0.8 40 51 A T H > S+ 0 0 40 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.922 119.7 47.5 -55.3 -47.3 -6.6 13.1 -1.5 41 52 A E H > S+ 0 0 144 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.841 111.1 50.3 -68.1 -34.6 -5.0 12.7 -4.9 42 53 A Q H > S+ 0 0 47 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.911 110.2 50.2 -66.0 -44.7 -1.5 13.0 -3.5 43 54 A M H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.896 106.8 55.5 -61.2 -36.4 -2.3 10.4 -0.8 44 55 A A H X S+ 0 0 49 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.898 108.7 47.7 -62.6 -39.7 -3.6 8.1 -3.5 45 56 A F H X S+ 0 0 46 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.934 111.0 51.5 -64.9 -44.6 -0.3 8.4 -5.4 46 57 A M H X S+ 0 0 0 -4,-2.6 4,-1.2 1,-0.2 6,-0.3 0.934 111.8 45.9 -59.6 -44.8 1.6 7.8 -2.1 47 58 A V H < S+ 0 0 44 -4,-3.0 3,-0.4 1,-0.2 -1,-0.2 0.910 111.4 53.8 -63.7 -41.8 -0.4 4.6 -1.4 48 59 A R H < S+ 0 0 138 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.858 118.6 31.7 -60.1 -41.0 0.0 3.4 -5.0 49 60 A H H < S+ 0 0 29 -4,-2.1 116,-1.1 -3,-0.1 -1,-0.2 0.422 114.5 61.7-100.9 -0.7 3.8 3.7 -5.1 50 61 A S B < S-H 164 0B 5 -4,-1.2 114,-0.2 -3,-0.4 4,-0.1 -0.554 98.5 -89.1-115.1-175.0 4.7 2.9 -1.4 51 62 A S - 0 0 56 112,-1.7 3,-0.1 -2,-0.2 113,-0.1 0.693 58.0-124.4 -63.8 -20.6 4.4 0.1 1.1 52 63 A G S S+ 0 0 19 -6,-0.3 2,-1.3 111,-0.3 -1,-0.1 0.394 77.8 122.0 87.0 -4.6 1.0 1.7 2.0 53 64 A L - 0 0 73 110,-0.1 2,-0.6 -6,-0.1 110,-0.3 -0.786 52.0-162.9 -91.0 93.8 2.0 1.9 5.7 54 65 A I - 0 0 0 -2,-1.3 73,-1.8 71,-0.3 2,-0.3 -0.797 9.9-174.8 -86.3 117.1 1.5 5.7 5.8 55 66 A C E -dE 127 161A 6 106,-2.6 106,-2.4 -2,-0.6 28,-0.0 -0.756 19.9-145.5-113.9 159.7 3.2 7.3 8.8 56 67 A A E -d 128 0A 0 71,-2.1 73,-1.8 -2,-0.3 104,-0.2 -0.827 12.9-152.7-130.0 89.5 3.2 10.8 10.2 57 68 A P E +d 129 0A 0 0, 0.0 102,-2.7 0, 0.0 2,-0.3 -0.384 27.8 163.0 -59.9 136.9 6.5 12.0 11.7 58 69 A L E -dF 130 158A 0 71,-2.7 73,-2.8 100,-0.2 100,-0.2 -0.937 36.3 -90.7-152.0 166.9 5.9 14.7 14.4 59 70 A T > - 0 0 30 98,-0.9 4,-2.2 -2,-0.3 3,-0.3 -0.420 32.9-113.7 -81.5 163.1 7.8 16.3 17.3 60 71 A P H > S+ 0 0 44 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.904 119.6 58.9 -57.0 -37.6 7.8 15.2 20.9 61 72 A E H > S+ 0 0 107 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.904 106.4 48.3 -60.8 -37.9 5.9 18.5 21.6 62 73 A R H > S+ 0 0 26 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.903 107.5 54.1 -69.2 -37.6 3.2 17.4 19.2 63 74 A T H <>S+ 0 0 10 -4,-2.2 5,-2.6 2,-0.2 4,-0.3 0.888 114.2 42.4 -64.4 -35.2 2.9 13.9 20.8 64 75 A T H ><5S+ 0 0 116 -4,-2.2 3,-1.1 3,-0.2 -2,-0.2 0.948 114.7 49.0 -75.5 -46.4 2.4 15.5 24.2 65 76 A A H 3<5S+ 0 0 32 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.853 119.5 37.9 -59.8 -36.6 -0.0 18.2 22.9 66 77 A L T 3<5S- 0 0 0 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.395 108.9-121.4 -99.3 4.3 -2.1 15.7 21.1 67 78 A D T < 5 + 0 0 102 -3,-1.1 -3,-0.2 -4,-0.3 -4,-0.1 0.959 50.8 160.1 56.1 60.6 -1.9 12.9 23.6 68 79 A L < - 0 0 6 -5,-2.6 -1,-0.2 -6,-0.1 3,-0.1 -0.823 23.9-158.3-114.3 90.6 -0.4 10.3 21.4 69 80 A P - 0 0 70 0, 0.0 16,-2.2 0, 0.0 2,-0.1 -0.255 30.0 -92.6 -67.6 156.2 1.2 7.7 23.7 70 81 A Q B -I 84 0C 43 14,-0.3 14,-0.3 1,-0.1 13,-0.1 -0.406 31.2-126.9 -65.8 146.7 4.0 5.4 22.3 71 82 A M S S+ 0 0 99 12,-3.0 2,-0.4 1,-0.1 -1,-0.1 0.867 90.1 24.3 -63.8 -40.1 2.6 2.1 21.0 72 83 A V - 0 0 60 11,-0.4 3,-0.3 1,-0.1 -1,-0.1 -0.967 55.6-154.2-128.0 150.7 4.9 -0.0 23.1 73 84 A T S S+ 0 0 129 -2,-0.4 2,-0.7 1,-0.2 -1,-0.1 0.755 99.7 47.7 -86.1 -29.6 6.8 0.5 26.4 74 85 A H S S- 0 0 166 2,-0.0 2,-0.5 0, 0.0 -1,-0.2 -0.757 84.1-159.5-115.6 80.6 9.5 -2.0 25.4 75 86 A N + 0 0 68 -2,-0.7 7,-0.0 -3,-0.3 -2,-0.0 -0.445 15.3 178.1 -64.8 111.8 10.3 -1.0 21.9 76 87 A A + 0 0 98 -2,-0.5 -1,-0.1 3,-0.0 3,-0.0 0.276 39.2 119.6-102.3 11.3 12.0 -4.1 20.2 77 88 A D > - 0 0 57 4,-0.2 3,-0.9 1,-0.1 -2,-0.0 -0.579 68.6-130.5 -73.8 136.4 12.5 -2.5 16.7 78 89 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.838 108.0 41.3 -59.5 -31.0 16.3 -2.5 15.9 79 90 A R T 3 S- 0 0 108 2,-0.0 3,-0.1 -3,-0.0 -2,-0.0 0.424 109.6-120.5 -94.6 -2.4 16.1 1.2 15.0 80 91 A G < - 0 0 35 -3,-0.9 -5,-0.1 1,-0.2 -4,-0.0 0.817 35.2-166.4 68.8 27.9 13.8 2.2 17.8 81 92 A T - 0 0 17 1,-0.1 2,-1.6 48,-0.0 -1,-0.2 -0.258 17.1-136.0 -51.1 120.9 11.1 3.5 15.3 82 93 A A + 0 0 14 48,-0.3 48,-2.5 -3,-0.1 -1,-0.1 -0.404 29.3 179.0 -89.6 67.3 8.9 5.5 17.6 83 94 A Y B -G 129 0A 64 -2,-1.6 -12,-3.0 46,-0.2 -11,-0.4 -0.410 12.2-156.9 -67.8 134.9 5.4 4.6 16.7 84 95 A T B -I 70 0C 0 44,-2.5 -14,-0.3 -14,-0.3 3,-0.1 -0.419 46.2 -69.8 -91.8-178.5 2.6 6.2 18.7 85 96 A V - 0 0 34 -16,-2.2 -1,-0.2 -2,-0.2 -14,-0.1 -0.414 66.3-102.0 -63.6 152.5 -0.8 4.5 18.9 86 97 A S - 0 0 11 38,-0.1 2,-0.3 41,-0.1 41,-0.2 -0.346 41.3-155.3 -76.5 161.5 -2.5 4.8 15.5 87 98 A V E -J 126 0D 0 39,-2.6 39,-2.0 36,-0.2 38,-0.7 -0.963 20.0-164.1-139.7 155.8 -5.2 7.3 14.6 88 99 A D E -J 121 0D 16 33,-1.9 33,-2.6 -2,-0.3 2,-0.4 -0.890 41.6 -98.3-122.4 162.5 -8.1 8.1 12.5 89 100 A A E -J 120 0D 2 -2,-0.3 2,-1.2 13,-0.3 31,-0.2 -0.625 22.5-139.1 -81.3 133.0 -9.6 11.7 12.1 90 101 A E + 0 0 96 29,-3.0 -1,-0.1 -2,-0.4 3,-0.0 -0.796 59.8 124.6 -87.8 100.7 -12.7 12.3 14.2 91 102 A H S > S- 0 0 67 -2,-1.2 3,-1.4 4,-0.1 -2,-0.0 -0.979 72.8-114.2-156.7 148.4 -14.5 14.2 11.5 92 103 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.746 113.0 55.7 -61.6 -22.1 -17.9 13.9 9.8 93 104 A S T 3 S+ 0 0 49 8,-0.0 2,-0.1 9,-0.0 9,-0.1 0.590 83.4 101.0 -86.9 -13.0 -16.4 13.0 6.5 94 105 A T < + 0 0 12 -3,-1.4 -3,-0.0 1,-0.1 -6,-0.0 -0.491 41.0 167.4 -69.7 142.9 -14.4 10.1 7.7 95 106 A T S S- 0 0 103 -2,-0.1 -1,-0.1 4,-0.0 -4,-0.1 0.428 72.7 -11.3-116.7 -93.5 -15.9 6.7 7.0 96 107 A T S S- 0 0 94 1,-0.0 -2,-0.1 29,-0.0 0, 0.0 0.487 83.7-125.8 -90.4 -3.3 -13.6 3.7 7.5 97 108 A G S S+ 0 0 1 1,-0.1 28,-0.2 27,-0.1 9,-0.1 0.237 88.7 85.3 86.0 -18.4 -10.4 5.5 8.0 98 109 A I + 0 0 77 4,-0.1 -1,-0.1 5,-0.1 5,-0.0 0.724 59.2 100.2 -94.9 -23.4 -8.4 3.7 5.3 99 110 A S S > S- 0 0 46 1,-0.1 4,-3.0 4,-0.1 5,-0.3 -0.127 84.6-109.9 -62.0 162.9 -9.2 5.5 2.0 100 111 A A H > S+ 0 0 23 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.904 121.3 53.2 -56.6 -42.2 -6.8 8.0 0.5 101 112 A H H > S+ 0 0 68 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.939 112.4 43.4 -57.7 -48.4 -9.4 10.7 1.4 102 113 A D H > S+ 0 0 4 1,-0.2 4,-2.3 2,-0.2 -13,-0.3 0.895 114.2 47.8 -69.3 -39.4 -9.5 9.6 5.0 103 114 A R H X S+ 0 0 23 -4,-3.0 4,-2.2 2,-0.2 -1,-0.2 0.902 112.2 50.2 -68.4 -40.3 -5.8 9.1 5.6 104 115 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 -5,-0.3 5,-0.2 0.923 110.0 51.7 -61.8 -41.0 -5.0 12.5 4.0 105 116 A L H X S+ 0 0 11 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.927 107.8 51.6 -61.3 -44.8 -7.6 14.1 6.3 106 117 A A H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.923 110.5 49.0 -59.4 -42.3 -6.0 12.5 9.4 107 118 A C H X S+ 0 0 0 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.920 111.4 48.0 -62.4 -46.6 -2.6 13.8 8.3 108 119 A R H X S+ 0 0 74 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.894 112.4 50.4 -60.2 -40.5 -4.0 17.4 7.8 109 120 A M H >< S+ 0 0 27 -4,-2.6 3,-0.6 1,-0.2 -1,-0.2 0.880 105.4 54.7 -67.8 -40.1 -5.7 17.3 11.1 110 121 A L H 3< S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.854 113.7 44.4 -59.2 -32.5 -2.6 16.1 13.0 111 122 A A H 3< S+ 0 0 0 -4,-1.4 -1,-0.2 -76,-0.2 -2,-0.2 0.588 85.9 117.3 -87.5 -12.7 -0.8 19.2 11.5 112 123 A A X< - 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0 0 15 -5,-2.7 -1,-0.2 -6,-0.2 2,-0.2 -0.735 54.3-115.4-106.5 156.5 10.2 15.3 -7.7 198 209 A K E -b 17 0A 62 -182,-0.6 -180,-2.6 -2,-0.3 2,-0.4 -0.537 32.1-160.7 -82.8 152.5 13.4 16.4 -5.9 199 210 A V E +b 18 0A 0 -182,-0.2 -197,-3.0 -2,-0.2 2,-0.3 -0.992 18.5 150.9-137.7 139.1 15.6 13.7 -4.5 200 211 A C E -b 19 0A 0 -182,-2.5 -180,-2.6 -2,-0.4 2,-0.3 -0.944 36.9-106.5-155.2 176.1 18.3 13.7 -1.9 201 212 A T E > -b 20 0A 18 -2,-0.3 4,-2.0 -199,-0.2 -180,-0.2 -0.843 22.5-128.1-109.8 153.0 20.1 11.8 0.8 202 213 A I H > S+ 0 0 2 -182,-2.7 4,-2.9 -2,-0.3 5,-0.2 0.873 111.7 63.0 -65.0 -31.2 19.8 12.2 4.6 203 214 A E H > S+ 0 0 127 -183,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.938 104.9 43.6 -58.7 -46.7 23.6 12.5 4.6 204 215 A D H > S+ 0 0 64 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.865 111.1 55.6 -67.9 -33.5 23.3 15.7 2.6 205 216 A M H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.921 107.9 49.2 -63.1 -40.1 20.5 16.9 4.7 206 217 A I H X S+ 0 0 6 -4,-2.9 4,-2.9 1,-0.2 -2,-0.2 0.937 108.5 52.3 -63.4 -43.9 22.7 16.5 7.8 207 218 A A H X S+ 0 0 43 -4,-2.2 4,-0.8 1,-0.2 -1,-0.2 0.892 109.1 51.3 -59.4 -39.3 25.5 18.4 6.1 208 219 A H H >X S+ 0 0 42 -4,-2.2 3,-1.3 1,-0.2 4,-0.6 0.963 110.9 46.8 -61.1 -50.8 23.1 21.2 5.4 209 220 A V H >X S+ 0 0 6 -4,-2.5 4,-2.8 1,-0.3 3,-1.3 0.894 105.3 60.5 -60.4 -38.9 21.9 21.4 9.0 210 221 A E H 3X S+ 0 0 32 -4,-2.9 4,-2.1 1,-0.3 -1,-0.3 0.732 88.1 73.4 -60.4 -23.4 25.5 21.3 10.2 211 222 A K H << S+ 0 0 174 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.866 115.2 23.4 -61.4 -30.8 26.2 24.6 8.2 212 223 A T H << S+ 0 0 110 -3,-1.3 -2,-0.2 -4,-0.6 -1,-0.2 0.779 135.8 32.5-100.3 -36.2 24.2 26.3 10.9 213 224 A E H < S- 0 0 97 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.570 94.4-135.3-102.7 -7.6 24.5 24.0 13.9 214 225 A G < - 0 0 35 -4,-2.1 2,-0.3 -5,-0.3 -1,-0.2 -0.105 50.4 -40.1 73.7 174.5 27.9 22.4 13.6 215 226 A K 0 0 161 1,-0.1 -8,-0.0 -5,-0.1 -78,-0.0 -0.603 360.0 360.0 -75.0 128.8 28.6 18.6 14.1 216 227 A L 0 0 130 -2,-0.3 -1,-0.1 -79,-0.1 -2,-0.1 -0.190 360.0 360.0 -51.5 360.0 26.5 17.2 16.9