==== 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 1K4I . 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) . 10271.0 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 . 13 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.7 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 0 119 0, 0.0 199,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 152.3 21.0 14.1 -6.2 2 13 A D - 0 0 29 197,-3.1 199,-0.2 1,-0.1 2,-0.2 -0.501 360.0-100.5 -82.5 153.4 19.5 17.5 -5.8 3 14 A A >> - 0 0 51 -2,-0.2 4,-1.7 1,-0.1 3,-1.0 -0.481 32.8-117.3 -70.7 143.2 21.0 20.1 -3.5 4 15 A I H 3> S+ 0 0 8 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.857 111.5 58.1 -54.4 -40.2 19.3 20.4 -0.2 5 16 A P H 3> S+ 0 0 72 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.900 108.3 47.9 -58.0 -35.4 18.1 24.0 -0.6 6 17 A D H <> S+ 0 0 90 -3,-1.0 4,-1.9 2,-0.2 -2,-0.2 0.853 110.6 50.9 -72.8 -33.8 16.3 23.0 -3.8 7 18 A V H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 5,-0.2 0.915 109.0 52.6 -65.3 -43.9 14.7 20.0 -1.9 8 19 A I H X S+ 0 0 22 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.918 107.7 50.4 -58.0 -45.7 13.6 22.4 0.8 9 20 A Q H X S+ 0 0 96 -4,-1.9 4,-1.6 -5,-0.2 -1,-0.2 0.928 110.6 48.9 -61.8 -42.3 11.9 24.7 -1.7 10 21 A A H <>S+ 0 0 4 -4,-1.9 5,-2.2 1,-0.2 -1,-0.2 0.924 112.5 48.7 -62.8 -40.0 10.0 21.9 -3.3 11 22 A F H ><5S+ 0 0 0 -4,-2.4 3,-1.9 1,-0.2 23,-0.3 0.905 107.8 53.9 -65.4 -40.8 8.9 20.7 0.1 12 23 A K H 3<5S+ 0 0 110 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.840 103.0 59.1 -61.8 -30.2 7.8 24.2 1.0 13 24 A N T 3<5S- 0 0 101 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.284 123.8-105.5 -79.8 6.4 5.7 24.1 -2.2 14 25 A G T < 5S+ 0 0 24 -3,-1.9 2,-0.2 1,-0.2 -3,-0.2 0.689 74.5 139.6 79.1 18.6 3.8 21.1 -0.8 15 26 A E < - 0 0 66 -5,-2.2 19,-0.4 1,-0.1 -1,-0.2 -0.558 56.9-109.8 -92.1 158.7 5.5 18.5 -3.1 16 27 A F - 0 0 11 -2,-0.2 182,-0.6 17,-0.1 2,-0.3 -0.578 32.5-159.7 -74.7 150.4 6.7 15.1 -2.2 17 28 A V E -Ab 32 198A 0 15,-2.4 15,-2.4 -2,-0.2 2,-0.5 -0.931 15.8-126.0-127.4 152.8 10.5 14.7 -2.1 18 29 A V E -Ab 31 199A 0 180,-2.6 182,-2.6 -2,-0.3 2,-0.5 -0.907 28.7-170.6-103.5 121.3 12.3 11.4 -2.4 19 30 A V E -Ab 30 200A 0 11,-2.5 11,-2.3 -2,-0.5 2,-0.4 -0.962 7.6-160.3-125.2 122.5 14.8 10.8 0.5 20 31 A L E -Ab 29 201A 10 180,-2.7 182,-2.7 -2,-0.5 183,-0.4 -0.806 8.1-148.9-100.1 133.8 17.3 8.0 0.7 21 32 A D - 0 0 5 7,-2.3 120,-0.1 -2,-0.4 -1,-0.0 -0.268 46.7 -62.2 -88.5-179.5 18.9 6.9 4.0 22 33 A D > > - 0 0 66 118,-0.4 3,-2.5 1,-0.1 5,-1.5 -0.364 39.3-127.5 -67.2 143.8 22.4 5.5 4.2 23 34 A P T 3 5S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.775 113.0 56.2 -59.0 -23.6 23.2 2.3 2.3 24 35 A S T 3 5S+ 0 0 101 2,-0.0 -2,-0.1 3,-0.0 2,-0.0 0.463 111.7 44.8 -85.9 -4.4 24.5 0.9 5.5 25 36 A R T < 5S- 0 0 46 -3,-2.5 116,-0.1 115,-0.0 0, 0.0 0.426 137.1 -36.9-106.9-112.4 21.2 1.6 7.3 26 37 A E T 5 - 0 0 46 2,-0.1 3,-0.1 -4,-0.0 115,-0.0 0.747 64.9-145.7 -85.4 -22.9 17.9 0.6 5.5 27 38 A N < + 0 0 51 -5,-1.5 2,-0.3 1,-0.2 158,-0.2 0.880 55.3 133.9 58.4 39.3 19.2 1.6 2.0 28 39 A E - 0 0 33 -6,-0.2 -7,-2.3 156,-0.1 2,-0.4 -0.887 52.5-140.2-123.2 152.4 15.6 2.7 1.3 29 40 A A E -A 20 0A 1 154,-0.6 135,-3.0 135,-0.3 2,-0.3 -0.909 18.6-165.3-107.5 138.0 14.0 5.7 -0.2 30 41 A D E -AC 19 163A 5 -11,-2.3 -11,-2.5 -2,-0.4 2,-0.5 -0.894 24.0-123.0-116.2 152.7 10.8 7.2 1.2 31 42 A L E -AC 18 162A 0 131,-2.4 131,-1.4 -2,-0.3 2,-0.4 -0.794 37.0-171.1 -82.0 134.3 8.3 9.6 -0.3 32 43 A I E +AC 17 161A 0 -15,-2.4 -15,-2.4 -2,-0.5 2,-0.3 -0.999 11.2 164.2-132.6 132.8 8.2 12.5 2.2 33 44 A I E - C 0 160A 1 127,-2.1 127,-2.0 -2,-0.4 2,-0.3 -0.978 44.3 -95.2-145.5 155.4 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 -0.520 31.0-146.8 -70.7 135.1 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 0.773 79.4 83.8 -72.5 -26.5 1.3 16.9 6.2 36 47 A E G 3 S+ 0 0 69 122,-0.5 -1,-0.2 1,-0.3 123,-0.1 0.782 110.2 11.7 -56.4 -32.6 -0.4 20.2 6.5 37 48 A S G < S+ 0 0 82 -3,-0.5 -1,-0.3 2,-0.0 -2,-0.1 0.011 80.5 151.9-131.4 28.5 -2.0 20.3 3.0 38 49 A V < - 0 0 1 -3,-1.2 70,-0.2 66,-0.2 2,-0.1 -0.431 39.0-139.3 -60.7 130.6 -1.5 16.7 1.7 39 50 A T > - 0 0 50 -2,-0.1 4,-2.7 1,-0.1 5,-0.2 -0.455 17.1-113.1 -93.2 166.7 -4.3 16.2 -0.7 40 51 A T H > S+ 0 0 40 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.919 119.7 47.9 -58.1 -45.3 -6.6 13.3 -1.4 41 52 A E H > S+ 0 0 143 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.848 110.8 50.5 -68.4 -35.2 -5.0 12.8 -4.8 42 53 A Q H > S+ 0 0 47 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.922 110.0 50.9 -65.7 -43.7 -1.5 13.1 -3.5 43 54 A M H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.900 106.5 54.6 -62.0 -38.2 -2.3 10.5 -0.8 44 55 A A H X S+ 0 0 47 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.904 109.4 47.7 -61.5 -39.3 -3.6 8.2 -3.5 45 56 A F H X S+ 0 0 45 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.931 111.1 51.4 -64.0 -44.8 -0.4 8.5 -5.4 46 57 A M H X S+ 0 0 0 -4,-2.6 4,-1.3 1,-0.2 6,-0.3 0.930 111.5 46.3 -59.7 -44.3 1.6 7.8 -2.2 47 58 A V H < S+ 0 0 45 -4,-3.0 3,-0.4 1,-0.2 -1,-0.2 0.923 111.5 52.5 -64.0 -43.5 -0.4 4.7 -1.4 48 59 A R H < S+ 0 0 148 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.866 118.6 33.8 -60.7 -39.9 -0.1 3.4 -5.0 49 60 A H H < S+ 0 0 34 -4,-2.2 116,-0.8 -5,-0.1 -1,-0.2 0.476 113.9 59.6-100.4 -0.9 3.7 3.8 -5.1 50 61 A S B < S-H 164 0B 9 -4,-1.3 114,-0.2 -3,-0.4 4,-0.1 -0.518 98.9 -88.4-116.0-175.0 4.7 3.0 -1.6 51 62 A S - 0 0 54 112,-1.9 3,-0.1 -2,-0.2 113,-0.1 0.683 58.9-124.3 -62.5 -20.4 4.4 0.1 0.9 52 63 A G S S+ 0 0 19 -6,-0.3 2,-1.4 111,-0.2 -1,-0.1 0.388 78.2 121.9 86.4 -6.3 1.0 1.7 1.9 53 64 A L - 0 0 69 110,-0.1 2,-0.6 -6,-0.1 110,-0.3 -0.773 51.9-163.7 -90.5 90.9 2.1 1.9 5.6 54 65 A I - 0 0 0 -2,-1.4 73,-1.8 71,-0.3 2,-0.3 -0.752 9.3-174.6 -85.3 117.7 1.6 5.7 5.7 55 66 A C E -dE 127 161A 9 106,-2.7 106,-2.5 -2,-0.6 28,-0.0 -0.745 19.8-144.4-113.3 161.5 3.3 7.2 8.7 56 67 A A E -d 128 0A 0 71,-2.1 73,-1.9 -2,-0.3 104,-0.2 -0.822 13.1-152.3-131.4 89.1 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 -0.404 27.6 163.5 -59.1 134.1 6.6 11.9 11.6 58 69 A L E -dF 130 158A 0 71,-2.7 73,-2.8 100,-0.2 100,-0.2 -0.943 35.9 -92.1-148.9 166.4 6.1 14.5 14.3 59 70 A T > - 0 0 30 98,-1.0 4,-2.1 -2,-0.3 3,-0.4 -0.397 33.0-113.7 -80.3 163.2 8.0 16.2 17.2 60 71 A P H > S+ 0 0 45 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.887 119.1 58.9 -58.8 -37.1 8.0 15.1 20.8 61 72 A E H > S+ 0 0 109 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.891 106.5 47.6 -60.4 -37.8 6.2 18.3 21.6 62 73 A R H > S+ 0 0 26 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.899 106.9 55.8 -72.0 -35.3 3.4 17.3 19.2 63 74 A T H <>S+ 0 0 10 -4,-2.1 5,-2.7 2,-0.2 4,-0.4 0.882 113.3 42.3 -66.1 -31.1 3.1 13.8 20.7 64 75 A T H ><5S+ 0 0 120 -4,-2.0 3,-1.1 3,-0.2 -2,-0.2 0.953 114.8 49.5 -75.9 -46.7 2.6 15.4 24.1 65 76 A A H 3<5S+ 0 0 37 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.847 119.3 38.1 -58.9 -37.3 0.2 18.0 22.8 66 77 A L T 3<5S- 0 0 0 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.400 109.3-120.5 -96.9 1.2 -1.9 15.5 20.9 67 78 A D T < 5 + 0 0 98 -3,-1.1 -3,-0.2 -4,-0.4 -4,-0.1 0.958 54.8 154.9 58.3 59.3 -1.7 12.8 23.5 68 79 A L < - 0 0 5 -5,-2.7 -1,-0.2 -6,-0.1 3,-0.1 -0.799 22.2-168.1-118.8 87.9 -0.0 10.1 21.4 69 80 A P - 0 0 76 0, 0.0 16,-2.1 0, 0.0 4,-0.0 -0.327 36.1 -83.3 -74.6 160.4 1.9 7.7 23.5 70 81 A Q B -I 84 0C 39 14,-0.3 14,-0.3 1,-0.1 3,-0.1 -0.295 32.9-129.1 -60.2 140.8 4.3 5.2 22.1 71 82 A M S S+ 0 0 98 12,-2.9 2,-0.4 1,-0.2 -1,-0.1 0.891 94.7 29.8 -60.4 -41.8 2.6 2.0 20.9 72 83 A V - 0 0 65 11,-0.5 3,-0.4 1,-0.1 -1,-0.2 -0.981 61.7-156.0-125.3 137.4 5.0 -0.1 22.9 73 84 A T S S+ 0 0 126 -2,-0.4 2,-0.7 1,-0.2 -1,-0.1 0.846 97.1 44.4 -74.1 -33.4 6.8 0.7 26.2 74 85 A H S S- 0 0 167 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.707 90.1-149.6-111.3 74.9 9.6 -1.8 25.6 75 86 A N + 0 0 63 -2,-0.7 7,-0.0 -3,-0.4 -2,-0.0 -0.351 20.4 179.9 -51.8 109.5 10.5 -1.1 21.8 76 87 A A + 0 0 96 -2,-0.3 -1,-0.1 3,-0.0 -2,-0.0 0.347 43.9 117.7 -92.9 3.9 11.9 -4.2 20.1 77 88 A D - 0 0 54 4,-0.2 3,-0.4 1,-0.1 -2,-0.0 -0.509 67.6-134.9 -69.3 132.5 12.4 -2.5 16.7 78 89 A P S S+ 0 0 129 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.760 105.1 38.3 -65.3 -21.2 16.1 -2.6 15.9 79 90 A R S S- 0 0 106 2,-0.0 3,-0.1 0, 0.0 -2,-0.1 0.488 110.0-119.9-102.0 -9.1 16.1 1.0 14.8 80 91 A G - 0 0 32 -3,-0.4 -5,-0.1 1,-0.2 -4,-0.0 0.847 34.6-166.4 76.4 28.1 13.8 2.1 17.5 81 92 A T - 0 0 15 1,-0.1 2,-1.6 48,-0.0 -1,-0.2 -0.293 19.6-135.8 -52.6 121.6 11.2 3.4 15.0 82 93 A A - 0 0 12 48,-0.3 48,-2.4 -3,-0.1 -1,-0.1 -0.428 29.4-179.8 -89.5 63.5 9.0 5.3 17.4 83 94 A Y B -G 129 0A 61 -2,-1.6 -12,-2.9 46,-0.2 -11,-0.5 -0.422 10.8-157.2 -62.6 133.0 5.5 4.4 16.5 84 95 A T B -I 70 0C 0 44,-2.5 -14,-0.3 -14,-0.3 3,-0.1 -0.404 45.4 -67.1 -92.0-179.4 2.8 6.1 18.6 85 96 A V - 0 0 35 -16,-2.1 -1,-0.2 -2,-0.1 2,-0.1 -0.397 67.1-105.8 -60.2 147.7 -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 -0.356 39.3-156.2 -79.2 162.0 -2.4 4.8 15.4 87 98 A V E -J 126 0D 0 39,-2.5 39,-1.9 36,-0.2 38,-0.7 -0.960 20.7-163.1-141.0 157.6 -5.1 7.3 14.6 88 99 A D E -J 121 0D 18 33,-1.9 33,-2.7 -2,-0.3 2,-0.3 -0.919 42.6 -97.1-126.4 157.7 -8.0 8.1 12.4 89 100 A A E -J 120 0D 1 -2,-0.3 2,-1.2 13,-0.3 31,-0.2 -0.582 23.2-138.8 -76.3 133.9 -9.5 11.6 12.0 90 101 A E + 0 0 93 29,-2.8 -1,-0.1 -2,-0.3 3,-0.0 -0.785 59.5 122.3 -90.6 96.4 -12.6 12.4 14.1 91 102 A H S > S- 0 0 75 -2,-1.2 3,-1.6 4,-0.1 -2,-0.0 -0.970 73.4-114.1-154.6 150.4 -14.5 14.3 11.4 92 103 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.729 113.6 57.6 -62.2 -23.1 -17.9 13.8 9.8 93 104 A S T 3 S+ 0 0 46 8,-0.0 2,-0.2 9,-0.0 9,-0.1 0.582 82.6 102.9 -84.2 -11.7 -16.4 13.1 6.5 94 105 A T < + 0 0 13 -3,-1.6 -3,-0.0 1,-0.1 -6,-0.0 -0.537 40.1 167.8 -71.6 140.4 -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 0.474 71.8 -13.5-113.9 -95.5 -15.8 6.7 6.9 96 107 A T S S- 0 0 90 1,-0.0 -2,-0.1 29,-0.0 0, 0.0 0.538 83.1-123.7 -92.0 -2.8 -13.5 3.7 7.5 97 108 A G S S+ 0 0 1 27,-0.1 28,-0.2 1,-0.1 9,-0.1 0.260 90.4 85.1 87.0 -16.0 -10.3 5.5 7.9 98 109 A I + 0 0 79 4,-0.1 -1,-0.1 5,-0.1 5,-0.0 0.712 59.3 100.5 -96.6 -22.1 -8.3 3.7 5.2 99 110 A S S > S- 0 0 45 1,-0.1 4,-3.0 4,-0.1 5,-0.3 -0.162 84.4-109.9 -61.7 161.7 -9.2 5.6 2.0 100 111 A A H > S+ 0 0 22 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.909 121.8 53.1 -54.7 -42.8 -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 0.944 112.3 43.1 -56.5 -50.8 -9.3 10.8 1.5 102 113 A D H > S+ 0 0 5 2,-0.2 4,-2.2 1,-0.2 -13,-0.3 0.904 115.0 47.4 -67.6 -39.7 -9.4 9.6 5.1 103 114 A R H X S+ 0 0 24 -4,-3.0 4,-2.1 2,-0.2 -1,-0.2 0.912 112.6 49.3 -69.8 -40.4 -5.7 9.1 5.5 104 115 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.3 5,-0.2 0.915 110.4 52.1 -62.9 -40.9 -4.9 12.5 4.0 105 116 A L H X S+ 0 0 13 -4,-2.2 4,-2.6 -5,-0.3 -2,-0.2 0.917 107.5 51.5 -60.5 -44.4 -7.5 14.1 6.3 106 117 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.913 110.9 48.9 -59.1 -43.0 -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 -2,-0.2 0.927 111.5 47.8 -63.3 -45.9 -2.5 13.8 8.3 108 119 A R H X S+ 0 0 71 -4,-2.6 4,-0.7 1,-0.2 -1,-0.2 0.908 112.7 50.3 -62.9 -37.6 -3.8 17.4 7.8 109 120 A M H >< S+ 0 0 29 -4,-2.6 3,-0.7 1,-0.2 -1,-0.2 0.885 105.6 54.9 -68.7 -36.0 -5.5 17.2 11.1 110 121 A L H 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.865 113.2 44.4 -60.3 -35.6 -2.4 16.1 12.9 111 122 A A H 3< S+ 0 0 0 -4,-1.5 -1,-0.2 -76,-0.2 -2,-0.2 0.542 85.5 119.0 -85.8 -9.8 -0.6 19.1 11.5 112 123 A A X< - 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0 0 15 -5,-2.9 -1,-0.2 -6,-0.2 2,-0.2 -0.764 54.3-117.3-110.8 154.3 10.2 15.3 -7.8 198 209 A K E -b 17 0A 78 -182,-0.6 -180,-2.6 -2,-0.3 2,-0.4 -0.501 30.9-159.9 -81.8 154.3 13.4 16.3 -6.1 199 210 A V E +b 18 0A 0 -182,-0.2 -197,-3.1 -2,-0.2 2,-0.3 -0.995 18.5 152.1-139.7 139.6 15.6 13.5 -4.6 200 211 A C E -b 19 0A 0 -182,-2.6 -180,-2.7 -2,-0.4 2,-0.3 -0.938 35.7-105.9-154.1 178.1 18.3 13.6 -2.0 201 212 A T E > -b 20 0A 18 -2,-0.3 4,-2.0 -199,-0.2 -180,-0.2 -0.851 21.3-129.5-113.1 151.6 20.1 11.7 0.7 202 213 A I H > S+ 0 0 2 -182,-2.7 4,-2.9 -2,-0.3 5,-0.2 0.881 111.2 62.7 -63.1 -33.6 19.8 12.0 4.5 203 214 A E H > S+ 0 0 118 -183,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.942 105.5 43.8 -57.2 -46.0 23.6 12.3 4.5 204 215 A D H > S+ 0 0 62 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.867 110.9 55.5 -68.8 -32.2 23.4 15.6 2.4 205 216 A M H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.925 107.9 48.3 -64.8 -41.7 20.6 16.8 4.7 206 217 A I H X S+ 0 0 4 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.937 109.2 53.3 -62.6 -43.1 22.8 16.3 7.7 207 218 A A H X S+ 0 0 43 -4,-2.2 4,-0.9 -5,-0.2 -2,-0.2 0.910 108.8 51.2 -58.0 -40.2 25.6 18.2 5.9 208 219 A H H >X S+ 0 0 42 -4,-2.3 3,-1.2 1,-0.2 4,-0.6 0.964 111.2 45.6 -62.1 -50.6 23.2 21.0 5.3 209 220 A V H >X S+ 0 0 7 -4,-2.4 4,-2.7 1,-0.3 3,-1.4 0.886 105.3 61.9 -60.6 -38.9 22.1 21.2 8.9 210 221 A E H 3X S+ 0 0 39 -4,-2.8 4,-2.3 1,-0.3 -1,-0.3 0.748 88.4 72.1 -60.4 -24.3 25.8 21.0 10.0 211 222 A K H << S+ 0 0 173 -3,-1.2 -1,-0.3 -4,-0.9 -2,-0.2 0.847 115.0 24.3 -59.1 -33.1 26.4 24.3 8.2 212 223 A T H << S+ 0 0 120 -3,-1.4 -2,-0.2 -4,-0.6 -1,-0.2 0.799 136.0 31.4 -97.7 -36.7 24.4 26.0 10.9 213 224 A E H < S- 0 0 102 -4,-2.7 -3,-0.2 1,-0.2 -2,-0.2 0.541 94.4-133.7-102.6 -10.1 24.8 23.6 13.9 214 225 A G < - 0 0 34 -4,-2.3 2,-0.2 -5,-0.3 -1,-0.2 -0.103 51.1 -41.1 76.2 172.8 28.2 22.0 13.4 215 226 A K 0 0 169 1,-0.1 -8,-0.0 -5,-0.1 -78,-0.0 -0.549 360.0 360.0 -74.1 138.6 28.8 18.3 13.8 216 227 A L 0 0 130 -2,-0.2 -1,-0.1 -79,-0.1 -2,-0.1 -0.504 360.0 360.0 -65.1 360.0 26.9 16.6 16.6