==== 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 LIGASE 18-JAN-07 2OLA . COMPND 2 MOLECULE: O-SUCCINYLBENZOIC ACID SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR Y.PATSKOVSKY,J.M.SAUDER,S.OZYURT,S.R.WASSERMAN,D.SMITH,M.DIC . 340 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15959.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 214 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 10.9 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 19 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 2 0 1 0 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 3 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 PARALLEL BRIDGES PER LADDER . 2 1 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 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 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 0 A S 0 0 83 0, 0.0 81,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 109.3 57.7 -0.6 18.8 2 1 A L B -A 81 0A 11 79,-0.9 79,-2.0 80,-0.2 2,-0.3 -0.285 360.0-148.4-117.6 164.0 57.9 -3.1 21.6 3 2 A K - 0 0 85 77,-0.2 37,-1.1 -2,-0.1 2,-0.4 -0.884 31.5-119.6-114.6 153.2 59.2 -6.1 23.4 4 3 A L E +B 39 0B 0 75,-0.4 74,-2.0 72,-0.3 35,-0.2 -0.849 35.4 168.9 -97.7 139.3 57.2 -8.5 25.7 5 4 A T E + 0 0 53 33,-2.8 2,-0.3 -2,-0.4 34,-0.2 0.693 51.5 20.6-133.4 -38.4 58.7 -8.6 29.1 6 5 A A E -B 38 0B 21 32,-1.4 32,-1.8 2,-0.0 -1,-0.4 -0.973 49.2-163.9-138.4 156.3 56.5 -10.4 31.7 7 6 A L E -B 37 0B 28 -2,-0.3 2,-0.5 30,-0.2 30,-0.2 -0.929 6.9-175.7-139.0 119.5 53.6 -12.9 31.7 8 7 A H E -B 36 0B 80 28,-2.1 28,-1.2 -2,-0.3 2,-0.4 -0.956 13.2-150.1-108.3 130.8 51.3 -13.6 34.7 9 8 A F E -B 35 0B 27 -2,-0.5 325,-1.5 26,-0.2 2,-0.3 -0.796 18.7-178.6 -92.7 140.2 48.7 -16.3 34.6 10 9 A Y E -BC 34 333B 31 24,-3.2 24,-1.8 -2,-0.4 2,-0.3 -0.849 12.8-150.9-129.5 168.9 45.5 -15.8 36.7 11 10 A K E -BC 33 332B 46 321,-2.7 321,-1.6 -2,-0.3 2,-0.3 -0.984 10.5-173.8-143.2 147.0 42.4 -17.9 37.4 12 11 A Y E -B 32 0B 1 20,-2.0 20,-2.1 -2,-0.3 2,-0.3 -0.977 3.6-179.7-147.2 153.9 38.9 -16.9 38.2 13 12 A S + 0 0 23 -2,-0.3 18,-0.2 18,-0.2 16,-0.1 -0.966 3.8 174.2-163.5 129.4 35.7 -18.7 39.2 14 13 A E - 0 0 21 16,-0.4 16,-1.7 -2,-0.3 2,-0.2 -0.983 34.8-102.6-143.4 147.6 32.2 -17.6 40.0 15 14 A P E -E 29 0C 83 0, 0.0 2,-0.4 0, 0.0 289,-0.3 -0.527 34.0-124.4 -65.3 137.0 28.8 -19.2 40.7 16 15 A F E - 0 0 16 12,-2.4 287,-0.2 -2,-0.2 3,-0.1 -0.713 19.1-128.4 -68.5 135.5 26.3 -19.1 37.9 17 16 A K E S+ 0 0 98 285,-1.9 2,-0.3 -2,-0.4 -1,-0.1 0.786 100.2 21.6 -57.7 -32.2 23.2 -17.4 39.2 18 17 A S E S- 0 0 93 284,-0.2 -1,-0.2 10,-0.0 0, 0.0 -0.991 99.3-103.1-130.6 141.1 21.4 -20.5 37.9 19 18 A Q E - 0 0 136 -2,-0.3 2,-0.5 -3,-0.1 9,-0.2 -0.201 30.8-139.7 -52.2 142.2 23.0 -23.9 37.2 20 19 A I E -E 27 0C 35 7,-2.2 7,-3.6 -4,-0.0 2,-0.6 -0.961 9.6-154.9-111.9 120.7 23.7 -24.8 33.5 21 20 A V E +E 26 0C 102 -2,-0.5 5,-0.2 5,-0.2 3,-0.0 -0.840 16.9 174.4 -94.9 121.6 23.0 -28.4 32.3 22 21 A T - 0 0 19 3,-2.8 3,-0.3 -2,-0.6 -2,-0.0 -0.781 46.8 -97.4-113.8 163.8 25.0 -29.6 29.3 23 22 A P S S+ 0 0 140 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 0.823 120.0 25.4 -44.3 -44.4 24.9 -33.1 27.9 24 23 A K S S+ 0 0 165 1,-0.2 2,-0.3 32,-0.1 33,-0.0 0.575 129.4 14.9-103.0 -15.2 28.1 -34.3 29.6 25 24 A V - 0 0 49 -3,-0.3 -3,-2.8 31,-0.0 2,-0.4 -0.992 60.4-126.9-161.2 148.2 28.2 -32.1 32.7 26 25 A T E -E 21 0C 67 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.897 30.3-141.0 -99.9 140.2 26.4 -29.6 34.8 27 26 A L E +E 20 0C 14 -7,-3.6 -7,-2.2 -2,-0.4 3,-0.1 -0.886 37.6 152.5-106.5 133.5 28.1 -26.3 35.4 28 27 A T E S+ 0 0 76 -2,-0.4 -12,-2.4 1,-0.4 2,-0.4 0.585 72.3 41.7-123.2 -42.0 28.0 -24.4 38.7 29 28 A H E -E 15 0C 101 -14,-0.2 2,-1.0 -16,-0.1 -1,-0.4 -0.912 68.5-142.2-105.6 139.1 31.3 -22.5 38.3 30 29 A R - 0 0 0 -16,-1.7 -16,-0.4 -2,-0.4 2,-0.3 -0.827 25.8-163.4 -87.0 93.7 32.7 -20.7 35.3 31 30 A D - 0 0 15 -2,-1.0 2,-0.3 -18,-0.2 -18,-0.2 -0.626 14.8-179.0 -77.7 139.6 36.3 -21.5 35.7 32 31 A C E -B 12 0B 0 -20,-2.1 -20,-2.0 -2,-0.3 2,-0.5 -0.989 26.9-138.7-153.5 129.0 38.4 -19.2 33.6 33 32 A L E -B 11 0B 0 18,-0.4 16,-2.5 -2,-0.3 2,-0.4 -0.765 21.5-172.6 -87.5 130.0 42.0 -18.5 32.7 34 33 A F E -BD 10 48B 0 -24,-1.8 -24,-3.2 -2,-0.5 2,-0.3 -0.966 3.9-161.2-116.7 140.2 43.2 -14.9 32.4 35 34 A I E -BD 9 47B 0 12,-2.7 12,-1.6 -2,-0.4 2,-0.4 -0.769 4.3-157.5-109.0 164.2 46.6 -13.8 31.2 36 35 A E E -BD 8 46B 17 -28,-1.2 -28,-2.1 -2,-0.3 2,-0.4 -0.944 6.6-165.3-141.8 121.4 48.5 -10.5 31.7 37 36 A L E -BD 7 45B 1 8,-3.0 8,-3.0 -2,-0.4 2,-0.4 -0.872 3.5-160.9-108.3 140.6 51.3 -9.4 29.3 38 37 A I E -BD 6 44B 33 -32,-1.8 -33,-2.8 -2,-0.4 -32,-1.4 -0.983 6.0-152.5-124.7 124.2 53.7 -6.6 30.2 39 38 A D E > -B 4 0B 6 4,-1.6 3,-1.4 -2,-0.4 -35,-0.2 -0.287 36.4 -96.1 -85.3 179.9 55.7 -4.6 27.7 40 39 A D T 3 S+ 0 0 70 -37,-1.1 -36,-0.1 1,-0.3 -1,-0.1 0.440 120.6 63.4 -77.3 -0.3 59.1 -2.9 28.1 41 40 A K T 3 S- 0 0 121 -38,-0.2 -1,-0.3 2,-0.1 -39,-0.0 0.300 119.5-104.7-104.5 6.2 57.3 0.4 28.7 42 41 A G S < S+ 0 0 64 -3,-1.4 2,-0.3 1,-0.2 -2,-0.1 0.589 70.9 144.1 88.3 14.2 55.6 -0.9 31.9 43 42 A N - 0 0 75 68,-0.0 -4,-1.6 2,-0.0 2,-0.5 -0.710 39.9-142.8 -96.1 137.9 52.1 -1.4 30.6 44 43 A A E -D 38 0B 51 -2,-0.3 2,-0.4 -6,-0.2 -6,-0.2 -0.837 16.3-176.1-100.8 126.0 49.8 -4.2 31.6 45 44 A Y E -D 37 0B 40 -8,-3.0 -8,-3.0 -2,-0.5 2,-0.3 -0.980 10.8-152.3-125.7 125.1 47.5 -5.9 29.0 46 45 A F E -D 36 0B 27 -2,-0.4 2,-0.4 -10,-0.2 -10,-0.2 -0.681 8.3-169.1 -98.6 142.0 44.9 -8.6 30.0 47 46 A G E -D 35 0B 0 -12,-1.6 -12,-2.7 -2,-0.3 2,-0.4 -0.990 10.6-148.6-124.3 140.5 43.5 -11.4 27.9 48 47 A E E -D 34 0B 4 -2,-0.4 2,-0.3 -14,-0.2 -14,-0.2 -0.920 11.5-149.4-107.0 133.3 40.5 -13.7 28.8 49 48 A C - 0 0 0 -16,-2.5 -16,-0.3 -2,-0.4 51,-0.1 -0.759 8.0-152.0-100.5 144.6 40.4 -17.4 27.6 50 49 A N + 0 0 10 -2,-0.3 -1,-0.1 49,-0.3 12,-0.1 0.630 57.2 117.9 -93.5 -14.5 37.2 -19.2 26.8 51 50 A A - 0 0 6 48,-0.1 -18,-0.4 10,-0.1 2,-0.2 -0.065 56.1-132.7 -48.0 148.6 38.5 -22.7 27.6 52 51 A F B -f 61 0D 12 8,-0.6 10,-2.2 2,-0.3 11,-0.3 -0.554 24.4 -99.4-105.2 168.9 37.0 -24.8 30.4 53 52 A Q S S+ 0 0 95 8,-0.2 10,-0.4 -2,-0.2 2,-0.2 0.906 106.7 23.1 -47.6 -51.8 38.3 -26.8 33.3 54 53 A T S > S- 0 0 84 7,-0.1 3,-0.6 8,-0.1 -2,-0.3 -0.729 89.2-102.0-121.8 170.6 37.8 -30.1 31.4 55 54 A D T 3 S+ 0 0 110 -2,-0.2 6,-0.1 1,-0.2 5,-0.1 0.088 78.9 116.4 -83.8 24.2 37.6 -31.1 27.7 56 55 A W T 3 S+ 0 0 37 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 0.809 85.3 28.0 -64.8 -35.9 33.8 -31.5 27.6 57 56 A Y S < S- 0 0 81 -3,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.750 133.4 -1.1 -90.3 -29.0 33.1 -28.7 25.0 58 57 A D S S- 0 0 61 -4,-0.2 -1,-0.3 2,-0.2 -6,-0.1 -0.972 71.5-103.4-165.7 152.2 36.3 -28.7 23.1 59 58 A H S S+ 0 0 130 -2,-0.3 2,-0.3 -3,-0.1 -4,-0.1 0.677 97.9 80.8 -66.8 -17.9 39.7 -30.4 23.0 60 59 A E - 0 0 4 -6,-0.1 -8,-0.6 4,-0.1 2,-0.3 -0.700 61.1-175.4 -92.5 141.9 41.4 -27.4 24.6 61 60 A T B > -f 52 0D 24 -2,-0.3 4,-3.2 -10,-0.2 5,-0.3 -0.884 42.8 -99.7-131.0 163.0 41.4 -26.8 28.4 62 61 A I H > S+ 0 0 3 -10,-2.2 4,-1.7 -2,-0.3 -9,-0.1 0.846 126.6 43.8 -42.4 -44.9 42.4 -24.1 31.0 63 62 A A H > S+ 0 0 55 -10,-0.4 4,-1.2 -11,-0.3 -1,-0.2 0.822 114.4 48.5 -73.7 -35.2 45.5 -26.3 31.7 64 63 A S H > S+ 0 0 39 2,-0.2 4,-1.5 -3,-0.2 -2,-0.2 0.888 113.1 47.1 -74.0 -40.7 46.3 -27.0 28.0 65 64 A V H X S+ 0 0 0 -4,-3.2 4,-2.6 2,-0.2 5,-0.2 0.921 107.8 56.4 -63.0 -48.2 46.0 -23.4 27.0 66 65 A K H X S+ 0 0 24 -4,-1.7 4,-2.0 -5,-0.3 -1,-0.2 0.834 108.7 48.7 -52.7 -39.7 48.2 -22.2 29.9 67 66 A H H X S+ 0 0 94 -4,-1.2 4,-1.4 2,-0.2 -1,-0.2 0.875 110.8 48.9 -67.2 -42.6 50.9 -24.6 28.6 68 67 A V H X S+ 0 0 30 -4,-1.5 4,-1.2 2,-0.2 -2,-0.2 0.878 114.2 45.1 -70.2 -37.9 50.7 -23.3 25.0 69 68 A I H X S+ 0 0 1 -4,-2.6 4,-2.5 2,-0.2 3,-0.4 0.946 109.6 55.8 -70.7 -49.8 50.8 -19.7 26.0 70 69 A E H X S+ 0 0 76 -4,-2.0 4,-1.2 -5,-0.2 -2,-0.2 0.805 112.9 42.7 -37.7 -43.4 53.7 -20.4 28.5 71 70 A Q H X S+ 0 0 100 -4,-1.4 4,-1.2 2,-0.2 -1,-0.2 0.677 110.9 54.3 -88.8 -23.1 55.7 -21.9 25.5 72 71 A W H X S+ 0 0 7 -4,-1.2 4,-1.2 -3,-0.4 -2,-0.2 0.833 106.7 52.9 -74.9 -37.4 54.7 -19.2 23.1 73 72 A F H X S+ 0 0 16 -4,-2.5 4,-2.2 2,-0.2 3,-0.3 0.924 107.9 50.5 -63.1 -44.8 56.0 -16.6 25.5 74 73 A E H < S+ 0 0 122 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.859 112.6 45.9 -63.4 -38.8 59.4 -18.3 25.8 75 74 A D H < S+ 0 0 124 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.742 126.0 31.7 -70.8 -24.9 59.8 -18.5 22.0 76 75 A N H >< S+ 0 0 23 -4,-1.2 3,-1.2 -3,-0.3 -72,-0.3 0.457 82.6 121.1-121.4 -2.6 58.7 -14.9 21.6 77 76 A R T 3< S+ 0 0 104 -4,-2.2 -72,-0.2 1,-0.2 3,-0.1 -0.388 82.3 13.8 -68.2 143.7 59.9 -12.9 24.6 78 77 A N T 3 S+ 0 0 81 -74,-2.0 2,-0.5 1,-0.3 -1,-0.2 0.732 89.5 137.9 51.7 29.7 62.2 -9.9 24.0 79 78 A K < - 0 0 95 -3,-1.2 -75,-0.4 -75,-0.1 2,-0.4 -0.872 55.1-126.3 -86.6 133.5 61.5 -10.0 20.3 80 79 A S + 0 0 66 -2,-0.5 2,-0.4 -77,-0.1 -77,-0.2 -0.682 31.4 179.9 -73.1 129.3 61.1 -6.6 18.8 81 80 A F B -A 2 0A 5 -79,-2.0 -79,-0.9 -2,-0.4 6,-0.0 -0.994 13.8-167.9-135.6 138.5 57.8 -6.2 16.9 82 81 A E + 0 0 120 -2,-0.4 -80,-0.2 -81,-0.2 2,-0.2 0.957 61.7 24.9 -89.1 -56.9 56.7 -3.0 15.1 83 82 A T S > S- 0 0 75 -82,-0.1 4,-1.9 1,-0.1 5,-0.1 -0.521 76.4-106.8-110.8 169.7 53.1 -3.2 14.1 84 83 A Y H > S+ 0 0 43 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.937 122.7 54.5 -55.3 -49.7 49.9 -5.0 15.1 85 84 A E H > S+ 0 0 158 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.843 108.1 49.1 -51.1 -41.2 50.3 -7.1 11.9 86 85 A A H > S+ 0 0 28 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.877 109.8 51.3 -67.4 -40.3 53.8 -8.0 13.0 87 86 A A H >< S+ 0 0 0 -4,-1.9 3,-0.8 1,-0.2 -2,-0.2 0.891 109.5 50.7 -63.5 -40.7 52.5 -9.0 16.4 88 87 A L H >< S+ 0 0 27 -4,-2.4 3,-1.7 1,-0.2 -1,-0.2 0.796 98.7 63.9 -68.9 -32.9 49.8 -11.2 14.8 89 88 A K H >< S+ 0 0 127 -4,-1.5 3,-0.7 1,-0.3 4,-0.3 0.691 93.3 65.3 -68.2 -15.0 52.3 -13.0 12.6 90 89 A L T << S+ 0 0 12 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.542 100.6 50.2 -78.0 -11.1 53.8 -14.3 15.9 91 90 A V T X S+ 0 0 0 -3,-1.7 3,-0.5 -4,-0.1 -1,-0.2 0.131 78.3 99.1-113.8 19.8 50.6 -16.3 16.6 92 91 A D G X S+ 0 0 83 -3,-0.7 3,-1.6 1,-0.2 -2,-0.1 0.887 80.2 57.4 -58.1 -43.1 50.4 -17.9 13.2 93 92 A S G 3 S+ 0 0 90 1,-0.3 3,-0.3 -4,-0.3 -1,-0.2 0.574 98.3 61.7 -70.6 -10.6 51.9 -21.1 14.7 94 93 A L G X + 0 0 13 -3,-0.5 3,-1.9 1,-0.2 7,-0.5 0.207 68.8 109.7 -95.8 12.4 49.0 -21.2 17.2 95 94 A E T < S+ 0 0 119 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.829 74.2 55.5 -59.8 -37.0 46.3 -21.6 14.5 96 95 A N T 3 S+ 0 0 121 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.459 108.1 52.6 -76.2 -4.2 45.7 -25.2 15.5 97 96 A T X> + 0 0 19 -3,-1.9 4,-2.5 1,-0.1 3,-0.6 -0.619 67.5 168.4-126.0 74.4 45.0 -24.0 19.1 98 97 A P H 3> S+ 0 0 23 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.766 73.9 55.6 -64.3 -30.1 42.4 -21.2 18.5 99 98 A A H 3> S+ 0 0 4 2,-0.2 4,-1.0 1,-0.2 -49,-0.3 0.874 112.4 43.1 -68.1 -38.4 41.4 -20.8 22.2 100 99 A A H <> S+ 0 0 0 -3,-0.6 4,-1.5 2,-0.2 3,-0.2 0.916 115.1 50.3 -69.6 -47.1 45.1 -20.1 23.1 101 100 A R H X S+ 0 0 4 -4,-2.5 4,-2.8 -7,-0.5 3,-0.3 0.927 108.7 51.2 -51.6 -52.6 45.5 -17.9 20.1 102 101 A A H X S+ 0 0 12 -4,-2.8 4,-1.9 1,-0.2 149,-0.3 0.787 105.5 56.4 -60.1 -32.8 42.4 -15.8 20.9 103 102 A T H X S+ 0 0 1 -4,-1.0 4,-0.9 2,-0.2 -1,-0.2 0.911 112.7 40.7 -65.5 -44.0 43.6 -15.2 24.5 104 103 A I H >X S+ 0 0 0 -4,-1.5 4,-2.8 -3,-0.3 3,-0.8 0.931 111.9 54.9 -71.9 -48.1 46.8 -13.7 23.3 105 104 A V H 3X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.3 5,-0.2 0.875 102.1 59.0 -52.4 -39.8 45.2 -11.7 20.4 106 105 A M H 3X S+ 0 0 11 -4,-1.9 4,-0.8 1,-0.2 -1,-0.3 0.875 111.9 40.6 -57.2 -38.9 42.8 -10.1 23.0 107 106 A A H << S+ 0 0 0 -4,-0.9 3,-0.5 -3,-0.8 4,-0.4 0.936 115.4 49.6 -73.2 -49.6 46.0 -8.8 24.8 108 107 A L H >< S+ 0 0 0 -4,-2.8 3,-1.3 1,-0.2 4,-0.3 0.838 104.0 60.2 -60.8 -37.6 47.9 -7.8 21.6 109 108 A Y H >X S+ 0 0 37 -4,-3.0 3,-1.5 1,-0.3 4,-0.5 0.902 101.3 54.5 -55.7 -43.1 44.8 -6.0 20.2 110 109 A Q T 3< S+ 0 0 29 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.592 97.8 64.5 -69.7 -13.5 44.9 -3.6 23.2 111 110 A M T <4 S+ 0 0 27 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.553 114.8 28.2 -84.1 -10.3 48.5 -2.7 22.6 112 111 A F T <4 S+ 0 0 63 -3,-1.5 2,-0.3 -4,-0.3 -2,-0.2 0.305 112.6 60.3-135.8 1.2 47.8 -1.1 19.2 113 112 A H < - 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0 0 66 -2,-2.2 2,-0.3 1,-0.2 -1,-0.2 0.666 68.2 -6.9 -89.2 -21.9 34.9 -23.4 12.4 225 224 A S S > S- 0 0 41 -3,-0.3 4,-2.3 1,-0.1 -1,-0.2 -0.941 73.8-100.1-163.1 162.6 37.0 -21.2 10.0 226 225 A L H > S+ 0 0 40 -2,-0.3 4,-2.2 2,-0.2 5,-0.2 0.855 122.0 53.2 -55.8 -41.0 36.4 -18.7 7.2 227 226 A L H >> S+ 0 0 98 2,-0.2 4,-2.4 1,-0.2 3,-0.8 0.996 108.0 46.6 -47.1 -74.3 37.1 -21.4 4.7 228 227 A D H 3> S+ 0 0 63 1,-0.3 4,-1.7 2,-0.2 -2,-0.2 0.798 112.8 53.3 -49.2 -35.5 34.6 -23.9 6.1 229 228 A I H 3X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -1,-0.3 0.940 109.5 45.0 -60.6 -51.6 32.0 -21.1 6.2 230 229 A I H > - 0 0 12 -2,-0.5 4,-1.9 -21,-0.4 3,-1.0 -0.970 21.6-142.8-114.4 128.1 32.7 -16.8 17.8 245 244 A P H 3>>S+ 0 0 16 0, 0.0 4,-2.1 0, 0.0 5,-1.2 0.831 100.6 54.3 -55.8 -39.0 36.2 -15.5 18.4 246 245 A F H 345S+ 0 0 23 1,-0.2 -144,-0.2 3,-0.2 -145,-0.1 0.778 110.3 48.3 -68.4 -25.9 37.4 -18.6 20.4 247 246 A R H <45S+ 0 0 33 -3,-1.0 -1,-0.2 1,-0.1 -148,-0.1 0.896 116.5 39.0 -80.4 -41.7 36.4 -20.8 17.5 248 247 A L H <5S- 0 0 22 -4,-1.9 -2,-0.2 -150,-0.1 -1,-0.1 0.720 119.4-106.9 -80.5 -23.5 38.0 -18.8 14.7 249 248 A G T <5S- 0 0 0 -4,-2.1 2,-0.2 -5,-0.3 -144,-0.2 0.477 74.2 -17.9 110.5 4.5 41.0 -18.1 16.8 250 249 A G S > S+ 0 0 9 -149,-0.3 4,-2.6 -2,-0.2 5,-0.1 0.873 123.0 55.8 -48.6 -46.0 39.4 -10.9 17.2 252 251 A D H > S+ 0 0 20 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.896 106.9 47.5 -63.9 -42.8 41.4 -10.5 14.1 253 252 A K H > S+ 0 0 74 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.877 112.4 50.4 -65.8 -39.3 40.0 -13.6 12.4 254 253 A V H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.896 109.7 50.6 -63.6 -41.6 36.5 -12.5 13.3 255 254 A Q H X S+ 0 0 49 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.940 111.2 48.4 -63.5 -47.2 37.2 -9.0 11.8 256 255 A T H X S+ 0 0 72 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.929 112.0 50.3 -51.2 -49.9 38.5 -10.6 8.6 257 256 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.877 107.0 53.4 -63.6 -41.3 35.4 -12.9 8.5 258 257 A I H X S+ 0 0 12 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.935 111.3 46.5 -52.2 -50.2 32.9 -9.9 9.0 259 258 A D H X S+ 0 0 87 -4,-1.9 4,-1.0 1,-0.2 3,-0.3 0.918 113.7 47.4 -62.9 -48.5 34.5 -8.0 6.0 260 259 A T H >X S+ 0 0 53 -4,-2.2 4,-1.4 1,-0.2 3,-0.5 0.908 114.5 44.6 -60.2 -47.2 34.5 -11.0 3.7 261 260 A L H 3< S+ 0 0 0 -4,-2.2 5,-0.2 1,-0.2 -1,-0.2 0.586 98.5 72.0 -84.0 -10.1 31.0 -12.1 4.3 262 261 A K H 3< S+ 0 0 161 -4,-1.2 3,-0.4 -3,-0.3 -1,-0.2 0.894 109.7 34.3 -63.5 -41.5 29.6 -8.6 4.1 263 262 A S H << S+ 0 0 90 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.848 108.0 69.7 -76.2 -36.0 30.2 -8.8 0.4 264 263 A H S < S- 0 0 68 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.327 106.9-117.1 -77.0 5.8 29.4 -12.5 0.1 265 264 A G S S+ 0 0 62 -3,-0.4 2,-0.2 1,-0.3 -1,-0.1 0.053 74.6 120.5 90.2 -27.4 25.6 -12.0 0.8 266 265 A A - 0 0 8 -5,-0.2 -1,-0.3 -2,-0.1 -26,-0.2 -0.472 63.3-122.2 -68.8 139.6 25.4 -13.9 4.1 267 266 A K E -n 240 0F 88 -28,-3.2 -26,-2.0 -2,-0.2 2,-0.4 -0.484 27.1-141.0 -77.7 154.8 24.3 -12.1 7.2 268 267 A V E -n 241 0F 3 -28,-0.2 23,-2.0 -2,-0.2 24,-1.1 -0.966 19.0-178.3-130.8 134.5 26.6 -12.2 10.2 269 268 A V E -n 242 0F 0 -28,-2.7 -26,-3.4 -2,-0.4 2,-0.4 -0.990 16.2-145.8-131.4 138.8 26.1 -12.6 14.0 270 269 A I E +n 243 0F 0 22,-0.4 25,-1.4 -2,-0.4 2,-0.3 -0.872 23.5 177.7-109.4 141.9 28.8 -12.4 16.7 271 270 A G B -p 295 0H 0 -28,-2.3 2,-0.2 -2,-0.4 25,-0.2 -0.953 17.7-162.4-145.6 157.1 28.6 -14.5 19.8 272 271 A G - 0 0 15 23,-2.2 2,-0.3 -2,-0.3 8,-0.0 -0.652 19.0-127.6-126.4-173.4 30.3 -15.5 23.0 273 272 A M S S- 0 0 22 -2,-0.2 23,-0.0 23,-0.0 -2,-0.0 -0.832 74.3 -39.0-148.8 101.9 30.0 -18.3 25.6 274 273 A Y S S- 0 0 49 -2,-0.3 2,-0.2 1,-0.2 6,-0.0 0.921 87.4-176.8 47.4 57.5 29.7 -17.7 29.3 275 274 A E - 0 0 4 1,-0.1 -1,-0.2 22,-0.1 27,-0.1 -0.578 27.6-132.2 -89.2 144.2 32.1 -14.8 29.2 276 275 A Y > - 0 0 0 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.365 45.6 -90.3 -75.7 175.0 33.5 -12.6 31.9 277 276 A G H > S+ 0 0 0 1,-0.2 4,-1.1 2,-0.2 5,-0.1 0.633 122.0 58.1 -75.3 -18.1 33.4 -8.9 31.2 278 277 A L H > S+ 0 0 0 2,-0.2 4,-1.4 3,-0.1 3,-0.4 0.977 114.3 35.8 -68.0 -60.0 36.8 -8.7 29.5 279 278 A S H > S+ 0 0 10 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.874 113.7 60.5 -61.0 -38.3 36.0 -11.1 26.8 280 279 A R H X S+ 0 0 3 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.864 101.1 53.9 -56.7 -40.2 32.4 -9.8 26.7 281 280 A Y H X S+ 0 0 0 -4,-1.1 4,-3.4 -3,-0.4 -1,-0.2 0.956 111.4 43.9 -60.2 -52.8 33.7 -6.3 25.7 282 281 A F H X S+ 0 0 3 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.877 113.8 50.6 -62.3 -39.7 35.7 -7.6 22.8 283 282 A T H X S+ 0 0 1 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.943 113.7 44.8 -60.1 -52.3 32.8 -9.9 21.6 284 283 A A H X S+ 0 0 0 -4,-2.9 4,-1.6 2,-0.2 -2,-0.2 0.925 106.6 61.0 -57.5 -48.0 30.4 -7.0 21.8 285 284 A M H < S+ 0 0 5 -4,-3.4 3,-0.3 1,-0.3 4,-0.2 0.902 112.4 37.8 -45.0 -47.3 32.9 -4.7 20.1 286 285 A L H >< S+ 0 0 2 -4,-1.9 3,-1.6 1,-0.2 -1,-0.3 0.848 107.4 68.2 -72.0 -33.1 32.8 -7.1 17.1 287 286 A A H >< S+ 0 0 8 -4,-2.2 3,-1.5 1,-0.3 -17,-0.2 0.750 86.8 64.5 -62.7 -29.1 29.0 -7.6 17.5 288 287 A R T 3< S+ 0 0 104 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.1 0.683 97.5 59.2 -68.2 -15.9 28.0 -4.1 16.5 289 288 A K T < S+ 0 0 100 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.535 90.5 97.3 -84.1 -8.8 29.4 -4.8 13.1 290 289 A G S < S- 0 0 17 -3,-1.5 -21,-0.2 -4,-0.2 4,-0.1 -0.363 79.4-125.3 -81.4 162.2 27.0 -7.7 12.7 291 290 A D S S+ 0 0 88 -23,-2.0 -22,-0.2 -2,-0.1 -1,-0.1 0.737 92.8 27.6 -78.0 -25.4 23.7 -7.7 10.8 292 291 A Y S S- 0 0 47 -24,-1.1 -22,-0.4 -5,-0.1 -2,-0.1 -0.878 104.7 -69.8-131.4 162.6 21.6 -8.9 13.8 293 292 A P - 0 0 13 0, 0.0 -171,-0.1 0, 0.0 2,-0.1 -0.238 56.8-122.5 -54.5 141.4 21.9 -8.8 17.6 294 293 A G - 0 0 6 -173,-0.4 2,-2.1 -25,-0.1 -171,-0.4 -0.379 21.4-101.6 -85.3 160.5 24.8 -10.9 19.0 295 294 A D B S+p 271 0H 23 -25,-1.4 -23,-2.2 -2,-0.1 2,-0.4 -0.553 75.1 135.9 -73.7 69.5 24.8 -13.7 21.5 296 295 A V - 0 0 6 -2,-2.1 -173,-0.5 -173,-0.3 -2,-0.0 -0.994 43.5-150.0-122.3 128.4 26.1 -11.2 24.1 297 296 A T - 0 0 17 -2,-0.4 4,-0.2 1,-0.1 5,-0.1 -0.858 24.0 -99.2-112.6 134.3 24.5 -11.5 27.5 298 297 A P > - 0 0 9 0, 0.0 3,-1.3 0, 0.0 4,-0.4 0.107 41.6 -92.2 -49.6 152.8 24.1 -8.5 29.9 299 298 A A T 3 S+ 0 0 19 13,-2.9 15,-0.3 1,-0.2 13,-0.1 -0.417 115.8 25.0 -51.1 137.6 26.4 -7.7 32.8 300 299 A G T 3 S+ 0 0 37 3,-0.5 -1,-0.2 -3,-0.1 4,-0.1 0.717 93.3 105.1 69.8 22.6 24.9 -9.4 35.9 301 300 A Y S < S+ 0 0 77 -3,-1.3 -2,-0.1 -4,-0.2 -284,-0.1 0.781 98.3 10.8 -96.3 -39.4 23.1 -12.0 33.9 302 301 A Y S S+ 0 0 35 -4,-0.4 -285,-1.9 1,-0.3 2,-0.4 0.743 132.9 39.9-100.6 -37.6 25.4 -15.0 34.7 303 302 A F - 0 0 2 -287,-0.2 -3,-0.5 1,-0.2 -1,-0.3 -0.974 49.9-163.0-129.8 123.8 27.6 -13.5 37.4 304 303 A E S S+ 0 0 155 -2,-0.4 2,-0.5 -289,-0.3 -1,-0.2 0.959 93.2 39.1 -57.1 -57.7 26.8 -11.2 40.4 305 304 A Q S S- 0 0 102 -290,-0.2 2,-0.3 4,-0.1 -1,-0.2 -0.871 75.5-179.1-101.6 129.7 30.5 -10.4 40.7 306 305 A D - 0 0 17 -2,-0.5 3,-0.1 -3,-0.1 24,-0.1 -0.853 38.2-125.6-119.8 157.5 32.7 -9.9 37.6 307 306 A V S S+ 0 0 0 -2,-0.3 20,-2.9 1,-0.2 2,-0.5 0.686 111.5 43.3 -70.8 -23.0 36.4 -9.1 37.0 308 307 A V S > S- 0 0 7 18,-0.2 3,-0.9 3,-0.1 -1,-0.2 -0.976 98.2-130.4-122.2 115.8 35.2 -6.2 34.9 309 308 A A T 3 S- 0 0 74 -2,-0.5 16,-0.2 16,-0.4 3,-0.1 -0.454 76.4 -11.0 -74.3 129.0 32.4 -4.4 36.6 310 309 A H T > S+ 0 0 123 -2,-0.2 2,-1.0 1,-0.2 3,-0.6 0.835 74.0 166.1 51.8 45.1 29.2 -3.6 34.6 311 310 A S T < S+ 0 0 3 -3,-0.9 -1,-0.2 1,-0.3 10,-0.2 -0.825 76.4 16.3 -82.6 101.0 30.6 -4.5 31.1 312 311 A G T 3 S- 0 0 0 8,-1.9 -13,-2.9 -2,-1.0 2,-0.4 0.853 82.0-176.2 97.6 49.3 27.4 -4.6 29.2 313 312 A I E < -H 320 0E 81 7,-1.5 7,-1.9 -3,-0.6 2,-0.4 -0.650 26.0-122.9 -84.0 129.8 24.9 -2.9 31.4 314 313 A L E +H 319 0E 50 -2,-0.4 2,-0.3 -15,-0.3 5,-0.2 -0.590 38.7 163.4 -82.4 124.1 21.4 -3.0 30.0 315 314 A K E > -H 318 0E 126 3,-3.1 3,-0.8 -2,-0.4 -175,-0.0 -0.931 68.3 -19.3-144.0 116.6 19.6 0.4 29.4 316 315 A E T 3 S- 0 0 176 -2,-0.3 3,-0.1 1,-0.2 -175,-0.1 0.888 126.9 -46.9 53.9 50.0 16.5 0.8 27.2 317 316 A G T 3 S+ 0 0 10 -177,-0.4 -195,-1.9 1,-0.2 -174,-0.3 0.601 122.5 95.9 74.8 12.9 16.9 -2.4 25.2 318 317 A R E < -GH 121 315E 108 -3,-0.8 -3,-3.1 -197,-0.2 2,-0.4 -0.967 68.9-129.5-134.8 149.1 20.6 -1.8 24.6 319 318 A L E -GH 120 314E 1 -199,-2.7 -199,-1.9 -2,-0.3 2,-0.4 -0.861 23.8-143.3-104.0 134.5 23.8 -3.0 26.3 320 319 A E E -GH 119 313E 66 -7,-1.9 -8,-1.9 -2,-0.4 -7,-1.5 -0.817 15.8-172.8-110.3 129.3 26.4 -0.4 27.2 321 320 A F E +G 118 0E 2 -203,-3.4 -203,-2.2 -2,-0.4 -10,-0.1 -0.968 9.0 176.0-125.2 133.0 30.2 -0.9 27.0 322 321 A R - 0 0 160 -2,-0.4 -205,-0.2 -205,-0.2 3,-0.1 -0.841 57.4 -63.5-116.7 162.0 33.1 1.3 28.2 323 322 A P - 0 0 55 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.185 64.7-109.6 -45.2 132.0 36.8 0.3 28.0 324 323 A P - 0 0 11 0, 0.0 2,-0.5 0, 0.0 -16,-0.1 -0.554 33.4-170.0 -79.3 123.6 37.3 -2.8 30.2 325 324 A L - 0 0 146 -2,-0.4 2,-0.4 -16,-0.2 -16,-0.4 -0.964 20.0-131.6-113.4 122.7 39.3 -2.2 33.4 326 325 A V - 0 0 30 -2,-0.5 2,-1.2 -18,-0.1 -18,-0.2 -0.587 5.2-138.5 -78.5 123.1 40.3 -5.3 35.3 327 326 A D >> - 0 0 69 -20,-2.9 3,-0.9 -2,-0.4 4,-0.8 -0.737 18.8-168.1 -69.9 96.5 39.7 -5.4 39.0 328 327 A I T 34 S+ 0 0 81 -2,-1.2 -1,-0.2 1,-0.2 -21,-0.0 0.655 81.3 63.7 -66.5 -17.1 43.0 -7.1 39.9 329 328 A T T 34 S+ 0 0 109 1,-0.2 -1,-0.2 -22,-0.1 -22,-0.0 0.833 98.0 54.4 -74.8 -33.5 41.7 -7.7 43.5 330 329 A Q T <4 S+ 0 0 44 -3,-0.9 -2,-0.2 -23,-0.1 -1,-0.2 0.780 97.7 81.0 -70.7 -29.6 39.0 -10.0 42.2 331 330 A L < - 0 0 6 -4,-0.8 -319,-0.2 -24,-0.1 -321,-0.0 -0.499 62.8-161.9 -76.9 146.1 41.6 -12.2 40.4 332 331 A Q E -C 11 0B 53 -321,-1.6 -321,-2.7 -2,-0.2 6,-0.0 -0.890 30.9 -99.7-116.8 155.8 43.7 -14.8 42.1 333 332 A P E -C 10 0B 65 0, 0.0 -323,-0.3 0, 0.0 3,-0.1 -0.263 28.2-119.8 -73.1 168.9 46.9 -16.2 40.5 334 333 A Y S S+ 0 0 53 -325,-1.5 -324,-0.1 1,-0.2 -326,-0.0 0.947 99.5 50.8 -70.4 -50.9 46.9 -19.5 38.7 335 334 A E S S+ 0 0 141 -326,-0.2 -1,-0.2 2,-0.1 -325,-0.1 0.643 97.2 70.5 -76.7 -22.5 49.4 -21.6 40.6 336 335 A G S S- 0 0 37 -3,-0.1 2,-0.4 1,-0.1 -4,-0.0 0.016 81.1-105.7 -86.5-171.7 48.1 -21.3 44.2 337 336 A H - 0 0 188 2,-0.0 2,-0.4 0, 0.0 -2,-0.1 -0.992 46.3-175.3-117.1 129.1 45.2 -22.5 46.2 338 337 A H - 0 0 82 -2,-0.4 2,-0.3 -6,-0.0 -6,-0.1 -0.961 33.4-141.6-136.0 137.2 42.6 -19.7 47.0 339 338 A H 0 0 180 -2,-0.4 -2,-0.0 1,-0.0 0, 0.0 -0.700 360.0 360.0 -77.6 150.6 39.4 -18.8 48.8 340 339 A H 0 0 128 -2,-0.3 -9,-0.1 -8,-0.0 -10,-0.1 -0.655 360.0 360.0-109.7 360.0 37.4 -16.5 46.5