==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 26-AUG-04 1XAL . COMPND 2 MOLECULE: 3-DEHYDROQUINATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.E.NICHOLS,J.REN,K.LESLIE,B.DHALIWAL,M.LOCKYER,I.CHARLES, . 672 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26468.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 534 79.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 6.8 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 53 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 228 33.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 4 2 0 2 2 4 0 2 2 2 0 0 2 0 2 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 2 4 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 PARALLEL BRIDGES PER LADDER . 4 0 2 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 1 A M 0 0 112 0, 0.0 15,-1.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 126.9 72.0 -42.0 -22.8 2 2 A K E -A 15 0A 101 13,-0.2 2,-0.3 2,-0.0 13,-0.2 -0.997 360.0-165.2-145.4 145.2 71.1 -42.5 -19.2 3 3 A L E -A 14 0A 27 11,-1.5 11,-3.3 -2,-0.3 2,-0.3 -0.906 8.6-169.4-126.7 154.6 72.7 -41.5 -15.9 4 4 A Q E -A 13 0A 121 -2,-0.3 -2,-0.0 9,-0.3 149,-0.0 -0.989 27.0 -99.1-146.3 152.7 72.0 -42.8 -12.4 5 5 A T - 0 0 7 7,-2.3 6,-0.1 -2,-0.3 215,-0.1 -0.198 18.3-151.2 -67.0 162.1 72.8 -41.9 -8.8 6 6 A T + 0 0 98 213,-0.3 -1,-0.1 3,-0.1 5,-0.1 0.419 46.2 133.8-115.2 -2.5 75.6 -43.7 -6.9 7 7 A Y S S- 0 0 13 1,-0.1 4,-0.1 3,-0.1 3,-0.1 0.107 71.2-104.7 -44.5 162.4 74.3 -43.4 -3.3 8 8 A P S S- 0 0 133 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.871 96.1 -8.5 -61.0 -37.7 74.5 -46.5 -1.1 9 9 A S S S+ 0 0 72 1,-0.1 -3,-0.1 0, 0.0 -2,-0.0 -0.977 114.7 47.2-156.0 161.2 70.7 -47.1 -1.4 10 10 A N S S+ 0 0 125 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.922 71.4 174.5 69.1 48.4 67.6 -45.4 -2.7 11 11 A N - 0 0 54 -4,-0.1 -1,-0.2 -3,-0.1 141,-0.0 -0.713 16.1-154.8 -94.5 137.0 69.1 -44.4 -6.1 12 12 A Y - 0 0 3 -2,-0.4 -7,-2.3 141,-0.0 141,-0.2 -0.774 11.1-124.7-111.4 152.7 67.2 -42.8 -8.9 13 13 A P E -A 4 0A 21 0, 0.0 141,-2.5 0, 0.0 2,-0.3 -0.485 7.5-153.7 -89.2 160.1 67.8 -42.8 -12.8 14 14 A I E -Ab 3 154A 0 -11,-3.3 -11,-1.5 139,-0.2 2,-0.8 -0.719 8.8-160.8-137.1 82.9 68.1 -39.8 -15.0 15 15 A Y E -Ab 2 155A 47 139,-1.9 141,-2.8 -2,-0.3 2,-0.7 -0.542 12.1-174.3 -67.6 107.1 67.0 -40.7 -18.6 16 16 A V E + b 0 156A 7 -15,-1.1 2,-0.3 -2,-0.8 141,-0.2 -0.846 32.6 100.7-110.4 98.2 68.6 -37.9 -20.7 17 17 A E E > S- b 0 157A 36 139,-2.2 3,-1.6 -2,-0.7 141,-1.2 -0.993 74.1 -80.0-169.1 163.3 67.5 -38.2 -24.3 18 18 A H T 3 S+ 0 0 79 -2,-0.3 139,-0.1 139,-0.3 -2,-0.0 -0.586 117.0 12.2 -71.8 115.2 65.3 -37.0 -27.2 19 19 A G T > S+ 0 0 20 -2,-0.6 3,-2.0 3,-0.0 -1,-0.3 0.506 78.1 140.5 96.1 6.2 61.9 -38.6 -26.8 20 20 A A G X + 0 0 0 -3,-1.6 3,-0.8 1,-0.3 4,-0.3 0.490 49.3 91.9 -60.7 -2.1 62.4 -39.9 -23.3 21 21 A I G > S+ 0 0 30 1,-0.2 3,-0.8 2,-0.2 -1,-0.3 0.698 75.7 68.4 -65.6 -15.9 58.8 -38.9 -22.6 22 22 A K G X> S+ 0 0 132 -3,-2.0 3,-1.3 1,-0.2 4,-0.5 0.885 83.3 68.4 -68.2 -41.8 58.1 -42.5 -23.6 23 23 A Y G <4 S+ 0 0 32 -3,-0.8 -1,-0.2 1,-0.2 4,-0.2 0.620 82.8 81.4 -53.9 -14.6 59.8 -43.9 -20.5 24 24 A I G X> S+ 0 0 9 -3,-0.8 3,-1.4 -4,-0.3 4,-1.4 0.881 82.5 54.7 -64.8 -42.6 57.0 -42.4 -18.4 25 25 A G H <> S+ 0 0 30 -3,-1.3 4,-1.1 -4,-0.3 -1,-0.2 0.919 90.2 75.5 -58.3 -43.9 54.4 -45.1 -19.0 26 26 A T H 3< S+ 0 0 97 -4,-0.5 -1,-0.2 1,-0.2 -2,-0.1 0.581 112.0 25.4 -44.5 -15.5 56.7 -47.9 -17.7 27 27 A Y H X4 S+ 0 0 39 -3,-1.4 3,-0.7 -4,-0.2 -1,-0.2 0.733 102.6 78.5-110.1 -67.8 56.1 -46.6 -14.1 28 28 A L H >< S+ 0 0 5 -4,-1.4 3,-0.8 1,-0.3 2,-0.4 0.540 90.3 55.1 -11.6 -54.1 52.7 -44.9 -14.1 29 29 A N T 3< S+ 0 0 118 -4,-1.1 -1,-0.3 1,-0.3 -4,-0.1 -0.099 93.7 70.1 -88.9 38.9 50.6 -48.0 -14.0 30 30 A Q T < S+ 0 0 109 -3,-0.7 2,-0.3 -2,-0.4 -1,-0.3 -0.068 87.6 81.8-137.1 22.8 52.3 -49.4 -10.9 31 31 A F S < S- 0 0 17 -3,-0.8 58,-0.2 1,-0.1 3,-0.1 -0.949 81.7-126.3-130.1 150.7 50.8 -46.7 -8.6 32 32 A D S S- 0 0 43 56,-1.8 2,-0.3 -2,-0.3 57,-0.2 0.962 93.7 -20.3 -58.8 -50.6 47.3 -46.5 -7.0 33 33 A Q - 0 0 20 55,-0.5 57,-1.1 53,-0.1 2,-0.3 -0.874 63.1-145.8-146.8 176.2 46.9 -43.1 -8.6 34 34 A S E -c 90 0A 0 21,-0.4 23,-2.7 -2,-0.3 2,-0.5 -0.916 5.3-149.7-156.6 125.3 49.1 -40.3 -10.1 35 35 A F E -cd 91 57A 0 55,-2.4 57,-2.3 -2,-0.3 2,-0.9 -0.844 10.2-148.2-100.9 126.9 48.8 -36.6 -10.1 36 36 A L E -cd 92 58A 13 21,-3.3 23,-5.0 -2,-0.5 2,-0.6 -0.819 11.9-168.0 -96.3 105.1 50.2 -34.6 -13.0 37 37 A L E +cd 93 59A 0 55,-1.7 57,-2.7 -2,-0.9 2,-0.4 -0.838 18.8 173.4 -94.2 119.8 51.4 -31.2 -11.9 38 38 A I E -cd 94 60A 0 21,-2.0 23,-3.3 -2,-0.6 57,-0.2 -0.977 36.6-101.4-136.5 145.5 52.1 -29.0 -14.9 39 39 A D E > - d 0 61A 12 55,-1.6 4,-3.4 -2,-0.4 24,-0.2 -0.252 31.4-127.5 -55.9 139.3 53.0 -25.4 -15.7 40 40 A E H > S+ 0 0 96 21,-1.1 4,-0.9 2,-0.2 -1,-0.1 0.915 112.4 35.3 -57.2 -45.1 50.1 -23.3 -16.9 41 41 A Y H >> S+ 0 0 136 2,-0.2 4,-2.3 1,-0.2 3,-0.7 0.941 117.9 51.3 -73.4 -50.5 52.0 -22.3 -20.0 42 42 A V H 3> S+ 0 0 16 1,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.863 104.4 59.0 -55.4 -37.5 53.8 -25.6 -20.4 43 43 A N H 3X S+ 0 0 12 -4,-3.4 4,-1.4 2,-0.2 -1,-0.3 0.886 106.7 48.1 -58.4 -39.2 50.4 -27.3 -20.2 44 44 A Q H X< S+ 0 0 145 -4,-0.9 3,-1.0 -3,-0.7 4,-0.3 0.995 110.4 52.1 -60.5 -61.8 49.4 -25.3 -23.2 45 45 A Y H 3< S+ 0 0 132 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.802 130.4 11.9 -43.2 -46.1 52.6 -26.2 -25.0 46 46 A F H 3X S+ 0 0 24 -4,-2.5 4,-0.8 -5,-0.1 -1,-0.2 0.148 79.2 125.2-128.7 25.1 52.3 -30.0 -24.6 47 47 A A T << S+ 0 0 21 -4,-1.4 4,-0.5 -3,-1.0 3,-0.5 0.841 82.0 48.3 -51.5 -37.1 48.8 -30.8 -23.3 48 48 A N T >> S+ 0 0 132 -4,-0.3 3,-2.2 1,-0.2 4,-0.8 0.948 97.1 65.3 -70.2 -51.6 48.3 -33.2 -26.2 49 49 A K T 34 S+ 0 0 73 1,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.674 105.8 48.7 -46.7 -19.7 51.5 -35.2 -25.9 50 50 A F T >< S+ 0 0 14 -4,-0.8 3,-2.1 -3,-0.5 -1,-0.3 0.640 85.3 81.0 -98.7 -18.2 50.2 -36.4 -22.6 51 51 A D T <4 S+ 0 0 124 -3,-2.2 -2,-0.2 -4,-0.5 -1,-0.1 0.874 76.4 79.1 -53.4 -33.7 46.7 -37.5 -23.5 52 52 A D T 3< 0 0 131 -4,-0.8 -1,-0.3 1,-0.3 -2,-0.1 0.449 360.0 360.0 -54.4 2.2 48.6 -40.6 -24.7 53 53 A I < 0 0 87 -3,-2.1 -2,-0.3 3,-0.0 -1,-0.3 0.280 360.0 360.0-155.3 360.0 48.5 -41.4 -21.0 54 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 55 58 A N 0 0 93 0, 0.0 -21,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 20.2 44.9 -43.7 -12.5 56 59 A V - 0 0 44 -23,-0.2 2,-0.5 -21,-0.0 -21,-0.2 -0.960 360.0-177.5-140.1 121.6 46.1 -40.2 -13.6 57 60 A H E -d 35 0A 65 -23,-2.7 -21,-3.3 -2,-0.4 2,-0.3 -0.962 22.1-136.9-117.3 123.7 44.7 -36.8 -12.7 58 61 A K E -d 36 0A 83 -2,-0.5 2,-0.4 -23,-0.2 -21,-0.2 -0.609 15.7-169.2 -81.6 140.8 46.2 -33.7 -14.2 59 62 A V E -d 37 0A 14 -23,-5.0 -21,-2.0 -2,-0.3 2,-0.5 -0.918 10.4-153.1-130.3 100.2 46.8 -30.8 -11.9 60 63 A I E -d 38 0A 85 -2,-0.4 -21,-0.2 -23,-0.2 -23,-0.1 -0.651 17.6-169.4 -78.6 125.4 47.6 -27.6 -13.8 61 64 A I E -d 39 0A 4 -23,-3.3 -21,-1.1 -2,-0.5 -18,-0.2 -0.693 30.6 -71.9-112.0 166.1 49.7 -25.2 -11.6 62 65 A P - 0 0 26 0, 0.0 2,-0.4 0, 0.0 5,-0.2 -0.004 57.5 -92.7 -52.0 158.0 50.8 -21.5 -12.0 63 66 A A S > S- 0 0 12 -24,-0.2 3,-1.3 3,-0.1 4,-0.1 -0.620 75.2 -44.5 -80.2 127.8 53.4 -20.5 -14.6 64 67 A G G > S- 0 0 25 -2,-0.4 3,-2.4 1,-0.2 4,-0.3 -0.081 122.7 -1.2 56.3-148.0 57.0 -20.4 -13.3 65 68 A E G > S+ 0 0 78 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.587 117.0 80.8 -49.6 -18.9 58.1 -18.9 -10.0 66 69 A K G < S+ 0 0 144 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.724 87.3 56.8 -62.8 -22.5 54.4 -17.9 -9.4 67 70 A T G < S+ 0 0 0 -3,-2.4 2,-1.7 -5,-0.2 -1,-0.2 0.721 83.6 86.0 -84.3 -22.7 53.7 -21.4 -8.2 68 71 A K < + 0 0 4 -3,-0.8 69,-1.6 -4,-0.3 2,-0.3 -0.443 65.8 107.5 -83.6 68.6 56.3 -21.5 -5.5 69 72 A T S > S- 0 0 45 -2,-1.7 4,-1.5 67,-0.2 5,-0.1 -0.919 76.3-117.8-136.2 159.6 54.3 -19.9 -2.6 70 73 A F H >> S+ 0 0 10 -2,-0.3 4,-2.5 67,-0.3 3,-0.8 0.966 116.1 58.2 -60.2 -52.2 52.8 -21.2 0.7 71 74 A E H 3> S+ 0 0 100 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.899 109.3 43.6 -42.0 -51.8 49.3 -20.2 -0.6 72 75 A Q H 3> S+ 0 0 28 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.764 110.7 56.2 -69.3 -27.5 49.9 -22.5 -3.7 73 76 A Y H X S+ 0 0 33 -4,-2.2 4,-2.2 1,-0.2 3,-0.8 0.885 111.0 49.6 -40.7 -53.9 44.2 -30.3 -0.1 79 82 A Y H >< S+ 0 0 115 -4,-2.2 3,-0.8 -5,-0.3 -1,-0.2 0.974 111.5 48.2 -51.1 -59.0 43.0 -30.9 -3.7 80 83 A I H 3< S+ 0 0 0 -4,-2.8 3,-0.4 1,-0.3 5,-0.4 0.705 111.2 54.1 -56.2 -20.0 45.3 -33.9 -3.9 81 84 A L H X< S+ 0 0 3 -4,-1.8 3,-1.1 -3,-0.8 4,-0.4 0.841 88.9 71.2 -84.6 -35.5 44.0 -35.0 -0.5 82 85 A S T << S+ 0 0 60 -4,-2.2 -1,-0.2 -3,-0.8 -2,-0.2 0.348 87.0 74.9 -64.4 11.9 40.3 -35.0 -1.4 83 86 A H T 3 S- 0 0 42 -3,-0.4 -1,-0.3 -5,-0.2 -2,-0.1 -0.027 105.5-121.7-113.8 27.8 41.2 -38.0 -3.5 84 87 A H < - 0 0 89 -3,-1.1 -2,-0.1 552,-0.0 -3,-0.1 0.799 51.2-174.3 34.1 41.6 41.6 -40.5 -0.6 85 88 A V - 0 0 4 -5,-0.4 2,-0.3 -4,-0.4 -4,-0.0 0.281 12.2-139.9 -51.6-175.3 45.1 -40.9 -1.9 86 89 A T > - 0 0 6 -53,-0.0 3,-0.7 557,-0.0 -53,-0.1 -0.972 28.8 -98.9-149.7 160.3 47.6 -43.5 -0.6 87 90 A R T 3 S+ 0 0 40 554,-0.4 2,-0.5 552,-0.3 28,-0.2 0.762 117.7 64.8 -52.7 -27.5 51.4 -43.7 0.2 88 91 A N T 3 S+ 0 0 59 26,-0.1 -56,-1.8 2,-0.1 -55,-0.5 -0.229 79.8 116.7 -92.8 45.6 51.9 -45.4 -3.1 89 92 A T < - 0 0 0 -3,-0.7 26,-3.3 -2,-0.5 2,-0.4 -0.771 54.9-137.3-109.1 157.2 50.8 -42.4 -5.1 90 93 A A E -ce 34 115A 0 -57,-1.1 -55,-2.4 -2,-0.3 2,-0.5 -0.930 5.8-152.7-123.4 143.7 53.1 -40.4 -7.5 91 94 A I E -ce 35 116A 0 24,-3.1 26,-3.4 -2,-0.4 2,-0.6 -0.941 14.8-161.0-109.1 127.8 53.6 -36.7 -8.1 92 95 A I E -ce 36 117A 10 -57,-2.3 -55,-1.7 -2,-0.5 2,-0.7 -0.911 3.7-154.8-118.0 108.4 54.8 -35.9 -11.7 93 96 A A E -ce 37 118A 1 24,-2.5 26,-2.8 -2,-0.6 2,-0.7 -0.699 11.8-176.6 -84.4 113.0 56.5 -32.5 -12.3 94 97 A V E +ce 38 119A 1 -57,-2.7 -55,-1.6 -2,-0.7 2,-0.3 -0.879 51.1 27.2-112.0 98.3 56.1 -31.4 -15.9 95 98 A G E S- e 0 120A 2 24,-1.4 26,-1.5 -2,-0.7 27,-0.5 -0.992 92.6 -20.0 155.0-160.8 58.0 -28.2 -16.4 96 99 A G S >> S- 0 0 10 -2,-0.3 4,-2.1 25,-0.2 3,-0.5 0.052 76.6 -83.0 -70.4-174.8 60.8 -25.9 -15.3 97 100 A G H 3> S+ 0 0 13 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.822 128.7 62.2 -62.1 -30.8 62.6 -26.1 -12.0 98 101 A A H 3> S+ 0 0 13 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.895 106.8 44.8 -61.5 -39.0 59.9 -24.0 -10.5 99 102 A T H <> S+ 0 0 0 -3,-0.5 4,-2.5 2,-0.2 5,-0.3 0.924 118.7 41.8 -71.0 -45.5 57.4 -26.7 -11.2 100 103 A G H X S+ 0 0 0 -4,-2.1 4,-3.5 2,-0.2 5,-0.4 0.984 112.4 52.4 -64.7 -58.1 59.7 -29.5 -10.0 101 104 A D H X S+ 0 0 25 -4,-3.5 34,-2.8 2,-0.2 4,-1.4 0.853 119.3 38.8 -44.5 -42.2 60.9 -27.6 -6.9 102 105 A F H >X S+ 0 0 0 -4,-1.5 4,-2.1 -5,-0.3 3,-0.5 0.991 117.1 44.1 -72.8 -70.8 57.3 -27.1 -6.0 103 106 A A H 3X S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.3 5,-0.3 0.876 113.5 55.3 -41.4 -48.4 55.6 -30.4 -7.0 104 107 A G H 3X S+ 0 0 0 -4,-3.5 4,-2.7 -5,-0.3 -1,-0.3 0.934 103.8 51.6 -53.5 -50.8 58.5 -32.2 -5.4 105 108 A F H X S+ 0 0 0 -4,-2.1 4,-3.8 1,-0.2 3,-0.7 0.967 113.3 44.9 -57.8 -54.2 54.4 -31.5 -2.3 107 110 A A H 3< S+ 0 0 0 -4,-3.1 7,-2.4 1,-0.3 -1,-0.2 0.744 111.2 55.5 -62.2 -25.2 55.5 -35.0 -3.0 108 111 A A H 3< S+ 0 0 5 -4,-2.7 -1,-0.3 -5,-0.3 -2,-0.2 0.788 120.2 28.9 -79.7 -26.9 58.0 -34.8 -0.2 109 112 A T H X< S+ 0 0 3 -4,-1.7 3,-2.7 -3,-0.7 376,-1.5 0.787 86.7 108.7-102.9 -34.3 55.4 -33.8 2.3 110 113 A L B >< S-G 484 0B 0 -4,-3.8 3,-2.1 1,-0.3 374,-0.2 -0.259 110.4 -13.8 -49.7 114.0 52.2 -35.5 1.1 111 114 A L T 3 S- 0 0 5 372,-3.5 -1,-0.3 1,-0.3 373,-0.2 0.881 125.0 -65.4 54.8 40.4 51.7 -38.3 3.6 112 115 A R T < S- 0 0 15 -3,-2.7 375,-0.5 371,-0.3 -1,-0.3 0.488 121.7 -4.7 62.7 3.4 55.3 -37.7 4.8 113 116 A G < + 0 0 5 -3,-2.1 -5,-0.2 -4,-0.2 2,-0.1 0.115 65.1 174.4 140.8 104.6 56.5 -38.9 1.4 114 117 A V - 0 0 5 -7,-2.4 2,-0.3 1,-0.1 -24,-0.2 -0.254 50.8 -59.2-108.2-161.3 54.9 -40.3 -1.7 115 118 A H E -e 90 0A 54 -26,-3.3 -24,-3.1 -28,-0.2 2,-0.5 -0.665 47.7-155.8 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141,-0.0 141,-0.2 -0.774 11.1-124.4-111.7 152.8 70.4 -39.7 17.5 352 13 B P E -M 343 0F 19 0, 0.0 141,-2.6 0, 0.0 2,-0.3 -0.491 7.6-153.7 -89.4 160.0 70.4 -40.2 21.3 353 14 B I E -Mn 342 493F 0 -11,-3.3 -11,-1.5 139,-0.2 2,-0.8 -0.718 8.8-161.0-136.9 82.9 67.3 -40.5 23.6 354 15 B Y E -Mn 341 494F 47 139,-1.9 141,-2.8 -2,-0.3 2,-0.7 -0.535 12.1-174.5 -67.4 106.9 68.2 -39.4 27.1 355 16 B V E + n 0 495F 6 -15,-1.1 2,-0.3 -2,-0.8 141,-0.2 -0.844 32.5 100.6-110.4 98.6 65.5 -41.0 29.3 356 17 B E E > S- n 0 496F 37 139,-2.3 3,-1.6 -2,-0.7 141,-1.2 -0.992 74.1 -80.0-169.3 163.1 65.7 -39.9 32.9 357 18 B H T 3 S+ 0 0 78 -2,-0.3 139,-0.1 139,-0.3 -2,-0.0 -0.587 117.0 12.2 -71.7 114.9 64.5 -37.7 35.8 358 19 B G T > S+ 0 0 22 -2,-0.6 3,-2.0 3,-0.0 -1,-0.3 0.497 78.1 140.4 96.4 6.0 66.1 -34.3 35.4 359 20 B A G X + 0 0 0 -3,-1.6 3,-0.8 1,-0.3 4,-0.3 0.493 49.3 91.9 -60.6 -1.8 67.4 -34.9 31.9 360 21 B I G > S+ 0 0 29 1,-0.2 3,-0.8 2,-0.2 -1,-0.3 0.700 75.7 68.4 -65.9 -15.9 66.4 -31.2 31.1 361 22 B K G X> S+ 0 0 132 -3,-2.0 3,-1.3 1,-0.2 4,-0.5 0.886 83.4 68.3 -68.0 -42.0 70.0 -30.6 32.2 362 23 B Y G <4 S+ 0 0 33 -3,-0.8 -1,-0.2 1,-0.2 4,-0.2 0.618 82.8 81.5 -53.6 -14.7 71.4 -32.3 29.1 363 24 B I G X> S+ 0 0 9 -3,-0.8 3,-1.4 -4,-0.3 4,-1.4 0.884 82.5 54.8 -64.7 -42.6 70.0 -29.4 27.0 364 25 B G H <> S+ 0 0 29 -3,-1.3 4,-1.0 -4,-0.3 -1,-0.2 0.920 90.1 75.5 -58.2 -44.0 72.7 -26.8 27.5 365 26 B T H 3< S+ 0 0 96 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.580 112.0 25.4 -44.6 -15.4 75.4 -29.2 26.3 366 27 B Y H X4 S+ 0 0 38 -3,-1.4 3,-0.7 -4,-0.2 -1,-0.2 0.733 102.6 78.5-110.1 -67.2 74.1 -28.5 22.7 367 28 B L H >< S+ 0 0 6 -4,-1.4 3,-0.8 1,-0.3 2,-0.4 0.543 90.4 54.7 -12.0 -54.2 72.4 -25.1 22.7 368 29 B N T 3< S+ 0 0 119 -4,-1.0 -1,-0.3 1,-0.2 -4,-0.1 -0.118 93.7 70.5 -89.1 39.3 75.5 -23.0 22.6 369 30 B Q T < S+ 0 0 108 -3,-0.7 2,-0.3 -2,-0.4 -1,-0.2 -0.074 87.7 81.8-137.0 23.0 76.9 -24.7 19.5 370 31 B F S < S- 0 0 16 -3,-0.8 58,-0.2 1,-0.1 3,-0.1 -0.951 81.9-126.5-130.1 150.5 74.2 -23.2 17.2 371 32 B D S S- 0 0 44 56,-1.8 2,-0.3 -2,-0.3 57,-0.2 0.963 93.6 -20.1 -58.9 -50.7 74.0 -19.8 15.6 372 33 B Q - 0 0 19 55,-0.5 57,-1.2 53,-0.1 2,-0.3 -0.873 63.1-145.9-146.4 175.7 70.6 -19.4 17.2 373 34 B S E -o 429 0F 0 21,-0.4 23,-2.7 -2,-0.3 2,-0.5 -0.918 5.3-149.9-156.4 125.3 67.9 -21.6 18.7 374 35 B F E -op 430 396F 0 55,-2.4 57,-2.3 -2,-0.3 2,-0.9 -0.846 10.1-148.2-100.8 127.1 64.1 -21.2 18.7 375 36 B L E -op 431 397F 13 21,-3.4 23,-5.0 -2,-0.5 2,-0.6 -0.819 11.8-168.0 -96.6 104.7 62.1 -22.6 21.6 376 37 B L E +op 432 398F 0 55,-1.7 57,-2.6 -2,-0.9 2,-0.4 -0.838 18.8 173.8 -93.9 119.9 58.7 -23.8 20.4 377 38 B I E -op 433 399F 0 21,-2.0 23,-3.4 -2,-0.6 57,-0.2 -0.976 36.5-101.6-136.3 145.5 56.5 -24.5 23.5 378 39 B D E > - p 0 400F 12 55,-1.6 4,-3.4 -2,-0.4 5,-0.2 -0.253 31.4-127.5 -55.9 139.1 52.9 -25.5 24.3 379 40 B E H > S+ 0 0 95 21,-1.1 4,-0.9 2,-0.2 -1,-0.1 0.918 112.3 35.2 -56.9 -45.4 50.9 -22.5 25.5 380 41 B Y H >> S+ 0 0 132 2,-0.2 4,-2.3 1,-0.2 3,-0.7 0.939 117.9 51.4 -73.1 -50.5 49.8 -24.5 28.6 381 42 B V H 3> S+ 0 0 15 1,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.867 104.4 59.0 -55.2 -38.2 53.1 -26.2 29.0 382 43 B N H 3X S+ 0 0 12 -4,-3.4 4,-1.4 2,-0.2 -1,-0.3 0.886 106.7 48.1 -58.1 -38.9 54.9 -22.9 28.8 383 44 B Q H X< S+ 0 0 145 -4,-0.9 3,-1.0 -3,-0.7 4,-0.3 0.995 110.4 52.1 -60.7 -61.7 52.8 -21.8 31.8 384 45 B Y H 3< S+ 0 0 132 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.803 130.4 11.8 -43.1 -46.3 53.7 -25.0 33.6 385 46 B F H 3X S+ 0 0 23 -4,-2.5 4,-0.8 -5,-0.1 -1,-0.2 0.142 79.3 125.3-128.7 25.0 57.5 -24.7 33.2 386 47 B A T << S+ 0 0 20 -4,-1.4 4,-0.5 -3,-1.0 3,-0.5 0.841 82.0 48.2 -51.4 -37.2 58.3 -21.2 31.9 387 48 B N T >> S+ 0 0 129 -4,-0.3 3,-2.2 1,-0.2 4,-0.8 0.948 97.2 65.3 -70.1 -51.5 60.7 -20.7 34.8 388 49 B K T 34 S+ 0 0 73 1,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.672 105.7 48.6 -46.6 -19.9 62.7 -23.9 34.5 389 50 B F T >< S+ 0 0 14 -4,-0.8 3,-2.1 -3,-0.5 -1,-0.3 0.643 85.3 81.1 -98.7 -18.3 63.9 -22.7 31.2 390 51 B D T <4 S+ 0 0 128 -3,-2.2 -2,-0.2 -4,-0.5 -1,-0.1 0.872 76.4 79.1 -53.3 -33.7 65.0 -19.2 32.1 391 52 B D T 3< 0 0 134 -4,-0.8 -1,-0.3 1,-0.3 -2,-0.1 0.443 360.0 360.0 -54.6 2.4 68.1 -21.0 33.3 392 53 B I < 0 0 86 -3,-2.1 -2,-0.3 3,-0.0 -1,-0.3 0.279 360.0 360.0-155.3 360.0 68.9 -20.9 29.6 393 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 394 58 B N 0 0 91 0, 0.0 -21,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 21.0 71.2 -17.3 21.1 395 59 B V - 0 0 45 -23,-0.2 2,-0.5 -21,-0.0 -21,-0.2 -0.960 360.0-177.3-140.1 121.6 67.8 -18.5 22.2 396 60 B H E -p 374 0F 68 -23,-2.7 -21,-3.4 -2,-0.4 2,-0.3 -0.964 22.0-136.9-117.3 123.6 64.3 -17.2 21.3 397 61 B K E -p 375 0F 82 -2,-0.5 2,-0.5 -23,-0.2 -21,-0.2 -0.610 15.7-169.3 -81.8 140.6 61.2 -18.6 22.8 398 62 B V E -p 376 0F 14 -23,-5.0 -21,-2.0 -2,-0.3 2,-0.5 -0.919 10.4-153.1-130.0 100.0 58.3 -19.2 20.5 399 63 B I E -p 377 0F 85 -2,-0.5 -21,-0.2 -23,-0.2 -23,-0.1 -0.651 17.6-169.3 -78.4 125.9 55.1 -20.1 22.4 400 64 B I E -p 378 0F 4 -23,-3.4 -21,-1.1 -2,-0.5 -18,-0.2 -0.702 30.6 -71.9-112.3 165.8 52.7 -22.2 20.2 401 65 B P - 0 0 26 0, 0.0 2,-0.4 0, 0.0 5,-0.2 0.004 57.6 -92.7 -51.4 158.1 49.1 -23.3 20.6 402 66 B A S > S- 0 0 11 -24,-0.2 3,-1.3 3,-0.1 -24,-0.0 -0.621 75.1 -44.8 -80.6 128.3 48.1 -25.9 23.2 403 67 B G G > S- 0 0 26 -2,-0.4 3,-2.2 1,-0.2 4,-0.3 -0.078 122.9 -0.5 55.8-147.2 48.0 -29.4 21.9 404 68 B E G > S+ 0 0 78 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.595 116.6 81.5 -49.9 -17.0 46.4 -30.5 18.6 405 69 B K G < S+ 0 0 149 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.701 86.9 56.0 -58.6 -29.8 45.5 -26.8 18.0 406 70 B T G < S+ 0 0 0 -3,-2.2 2,-1.7 -5,-0.2 -1,-0.2 0.654 83.6 86.6 -82.3 -25.2 49.0 -26.1 16.8 407 71 B K < + 0 0 4 -3,-0.8 69,-1.6 -4,-0.3 2,-0.3 -0.443 65.6 106.4 -83.5 68.6 49.0 -28.8 14.1 408 72 B T S > S- 0 0 45 -2,-1.7 4,-1.5 67,-0.2 5,-0.1 -0.919 76.8-116.9-137.3 160.5 47.4 -26.8 11.1 409 73 B F H >> S+ 0 0 10 -2,-0.3 4,-2.5 67,-0.3 3,-0.8 0.966 116.1 58.2 -60.2 -52.2 48.8 -25.2 7.9 410 74 B E H 3> S+ 0 0 97 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.891 109.4 43.6 -42.0 -51.7 47.8 -21.8 9.2 411 75 B Q H 3> S+ 0 0 30 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.757 110.7 56.2 -69.3 -27.7 50.0 -22.3 12.3 412 76 B Y H X S+ 0 0 34 -4,-2.3 4,-2.2 1,-0.2 3,-0.7 0.885 110.9 49.5 -40.8 -53.9 57.8 -16.7 8.7 418 82 B Y H >< S+ 0 0 114 -4,-2.2 3,-0.8 -5,-0.3 -1,-0.2 0.975 111.6 48.1 -51.2 -58.9 58.4 -15.5 12.2 419 83 B I H 3< S+ 0 0 0 -4,-2.8 3,-0.5 1,-0.3 5,-0.4 0.708 111.2 54.1 -56.2 -20.3 61.4 -17.8 12.5 420 84 B L H X< S+ 0 0 4 -4,-1.8 3,-1.1 -3,-0.7 4,-0.4 0.840 88.9 71.2 -84.3 -35.4 62.6 -16.4 9.1 421 85 B S T << S+ 0 0 60 -4,-2.2 -1,-0.2 -3,-0.8 -2,-0.2 0.348 87.0 74.8 -64.4 11.8 62.5 -12.7 10.0 422 86 B H T 3 S- 0 0 39 -3,-0.5 -1,-0.3 -4,-0.1 -2,-0.1 -0.034 105.6-121.7-114.1 28.2 65.6 -13.6 12.1 423 87 B H < - 0 0 93 -3,-1.1 -2,-0.1 -126,-0.0 -3,-0.1 0.798 51.2-174.2 33.8 41.8 68.0 -14.0 9.2 424 88 B V - 0 0 4 -5,-0.4 2,-0.3 -4,-0.4 -4,-0.0 0.276 12.1-139.6 -51.8-175.4 68.5 -17.5 10.5 425 89 B T > - 0 0 6 -53,-0.0 3,-0.7 -121,-0.0 -53,-0.1 -0.972 28.8 -99.1-149.4 160.2 71.0 -20.1 9.2 426 90 B R T 3 S+ 0 0 40 -124,-0.4 2,-0.5 -126,-0.3 28,-0.1 0.763 117.7 64.9 -52.7 -27.1 71.2 -23.8 8.4 427 91 B N T 3 S+ 0 0 58 26,-0.1 -56,-1.8 2,-0.1 -55,-0.5 -0.234 79.7 116.6 -93.1 45.8 73.0 -24.3 11.7 428 92 B T < - 0 0 0 -3,-0.7 26,-3.2 -2,-0.5 2,-0.4 -0.774 55.0-137.2-109.1 157.1 69.9 -23.3 13.7 429 93 B A E -oq 373 454F 0 -57,-1.2 -55,-2.4 -2,-0.3 2,-0.5 -0.929 5.8-152.8-123.2 143.5 68.0 -25.5 16.1 430 94 B I E -oq 374 455F 0 24,-3.1 26,-3.5 -2,-0.4 2,-0.6 -0.939 14.9-161.2-108.9 127.8 64.3 -26.1 16.7 431 95 B I E -oq 375 456F 10 -57,-2.3 -55,-1.7 -2,-0.5 2,-0.7 -0.911 3.9-154.8-118.3 108.8 63.5 -27.2 20.3 432 96 B A E -oq 376 457F 0 24,-2.5 26,-2.8 -2,-0.6 2,-0.7 -0.702 11.8-176.7 -84.6 112.5 60.1 -28.9 20.9 433 97 B V E +oq 377 458F 1 -57,-2.6 -55,-1.6 -2,-0.7 2,-0.3 -0.875 51.3 27.2-111.7 98.1 58.9 -28.5 24.5 434 98 B G E S- q 0 459F 2 24,-1.4 26,-1.5 -2,-0.7 27,-0.5 -0.991 92.7 -19.8 154.8-161.4 55.7 -30.4 25.0 435 99 B G S >> S- 0 0 10 -2,-0.3 4,-2.1 25,-0.2 3,-0.5 0.058 76.5 -83.2 -69.6-174.9 53.5 -33.3 23.9 436 100 B G H 3> S+ 0 0 12 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.820 128.7 62.2 -62.2 -30.9 53.6 -35.1 20.6 437 101 B A H 3> S+ 0 0 14 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.893 106.8 44.9 -61.7 -38.9 51.5 -32.3 19.0 438 102 B T H <> S+ 0 0 0 -3,-0.5 4,-2.5 2,-0.2 5,-0.3 0.925 118.8 41.7 -71.0 -45.6 54.3 -29.9 19.8 439 103 B G H X S+ 0 0 0 -4,-2.1 4,-3.5 2,-0.2 5,-0.4 0.985 112.4 52.5 -64.6 -58.4 57.0 -32.1 18.6 440 104 B D H X S+ 0 0 23 -4,-3.5 34,-2.8 2,-0.2 4,-1.3 0.853 119.2 38.9 -44.0 -42.4 55.2 -33.4 15.5 441 105 B F H >X S+ 0 0 0 -4,-1.5 4,-2.1 -5,-0.3 3,-0.6 0.991 117.1 44.2 -73.0 -70.8 54.6 -29.7 14.6 442 106 B A H 3X S+ 0 0 0 -4,-2.5 4,-3.2 1,-0.3 5,-0.3 0.878 113.4 55.3 -41.4 -48.3 57.9 -28.1 15.6 443 107 B G H 3X S+ 0 0 0 -4,-3.5 4,-2.7 -5,-0.3 -1,-0.3 0.932 103.9 51.7 -53.6 -50.0 59.7 -31.0 13.9 444 108 B F H X S+ 0 0 0 -4,-2.1 4,-3.7 1,-0.2 3,-0.7 0.968 113.3 44.8 -58.6 -54.1 59.0 -26.8 10.9 446 110 B A H 3< S+ 0 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