==== 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 TRANSFERASE 24-JUN-11 3SLF . COMPND 2 MOLECULE: AMINOGLYCOSIDE N3-ACETYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR M.M.KLIMECKA,M.CHRUSZCZ,P.J.POREBSKI,M.CYMBOROWSKI,W.ANDERSO . 529 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22541.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 362 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 12.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 2 0.4 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 . 28 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 140 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.1 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 3 2 4 3 2 0 2 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 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 PARALLEL BRIDGES PER LADDER . 0 2 0 0 6 0 0 0 0 2 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 0 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 0 A A > 0 0 93 0, 0.0 4,-1.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 123.8 28.9 0.2 13.4 2 1 A X H > + 0 0 86 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.724 360.0 70.2 -60.6 -28.9 26.8 2.5 15.6 3 2 A N H > S+ 0 0 108 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.933 98.7 44.2 -55.9 -49.9 30.2 2.8 17.5 4 3 A D H > S+ 0 0 116 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.870 111.1 55.6 -64.2 -37.0 31.8 4.8 14.7 5 4 A I H < S+ 0 0 33 -4,-1.1 39,-0.7 2,-0.2 -2,-0.2 0.917 111.2 42.4 -65.4 -42.3 28.6 6.9 14.3 6 5 A V H >< S+ 0 0 15 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.927 112.7 53.6 -68.2 -44.4 28.6 8.0 18.0 7 6 A A H 3< S+ 0 0 88 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.808 108.3 52.3 -56.7 -30.8 32.4 8.5 18.0 8 7 A S T 3< S+ 0 0 68 -4,-1.6 2,-0.5 -5,-0.2 -1,-0.2 0.386 93.2 87.5 -91.2 2.1 32.1 10.8 15.0 9 8 A T < - 0 0 13 -3,-1.5 34,-0.1 -4,-0.2 33,-0.0 -0.903 52.7-166.5-113.0 129.6 29.4 13.1 16.5 10 9 A Q S S- 0 0 145 -2,-0.5 -1,-0.2 1,-0.3 33,-0.0 0.947 78.9 -3.1 -77.5 -53.6 30.1 16.2 18.6 11 10 A L S S- 0 0 94 33,-0.1 -1,-0.3 344,-0.0 33,-0.1 -0.951 92.8 -80.0-135.3 159.3 26.6 16.8 19.9 12 11 A P - 0 0 8 0, 0.0 2,-0.3 0, 0.0 33,-0.2 -0.278 35.5-132.2 -61.2 139.5 23.3 15.0 19.3 13 12 A N B -a 45 0A 12 31,-2.3 33,-3.0 4,-0.1 2,-0.3 -0.715 35.2-179.9 -80.6 139.2 21.3 15.8 16.2 14 13 A T > - 0 0 3 -2,-0.3 4,-3.0 31,-0.2 5,-0.3 -0.866 47.2 -94.2-134.2 172.0 17.7 16.4 17.1 15 14 A I H > S+ 0 0 32 347,-0.3 4,-2.7 31,-0.3 5,-0.2 0.937 127.1 50.0 -49.6 -46.2 14.5 17.2 15.4 16 15 A K H > S+ 0 0 125 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.892 111.6 43.4 -64.3 -47.0 15.3 20.9 16.3 17 16 A T H > S+ 0 0 41 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.887 115.0 51.1 -66.0 -36.9 18.9 20.9 14.9 18 17 A I H X S+ 0 0 2 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.941 109.1 50.6 -65.9 -45.3 17.9 19.0 11.8 19 18 A T H X S+ 0 0 3 -4,-2.7 4,-2.3 -5,-0.3 5,-0.2 0.923 111.6 49.2 -54.9 -50.7 15.0 21.5 11.2 20 19 A N H X S+ 0 0 99 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.913 111.3 47.6 -50.5 -52.2 17.6 24.3 11.6 21 20 A D H X S+ 0 0 42 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.878 111.5 52.0 -60.8 -40.9 20.1 22.8 9.2 22 21 A L H X>S+ 0 0 1 -4,-2.6 5,-2.4 2,-0.2 4,-1.0 0.904 111.1 46.2 -64.2 -44.1 17.3 22.1 6.6 23 22 A R H ><5S+ 0 0 127 -4,-2.3 3,-0.6 1,-0.2 -2,-0.2 0.917 110.0 54.5 -65.8 -42.4 16.1 25.7 6.7 24 23 A K H 3<5S+ 0 0 187 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.888 106.3 51.7 -54.7 -43.3 19.6 27.0 6.4 25 24 A L H 3<5S- 0 0 12 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.718 129.7 -94.7 -69.0 -23.3 20.1 24.9 3.3 26 25 A G T <<5S+ 0 0 27 -4,-1.0 -3,-0.2 -3,-0.6 2,-0.2 0.454 74.6 141.4 122.2 3.3 17.0 26.4 1.8 27 26 A L < + 0 0 3 -5,-2.4 -1,-0.3 4,-0.0 2,-0.3 -0.553 29.2 171.6 -69.9 143.7 14.1 24.0 2.5 28 27 A K > - 0 0 127 -2,-0.2 3,-1.8 33,-0.0 31,-0.1 -0.968 37.9 -70.5-153.1 163.6 11.0 26.0 3.3 29 28 A K T 3 S+ 0 0 140 -2,-0.3 31,-0.2 1,-0.2 32,-0.2 -0.247 114.4 21.1 -56.7 137.1 7.2 25.7 3.9 30 29 A G T 3 S+ 0 0 32 30,-2.4 -1,-0.2 1,-0.3 30,-0.1 0.220 88.7 138.0 92.1 -13.2 5.2 24.9 0.8 31 30 A X < - 0 0 16 -3,-1.8 34,-2.3 33,-0.2 2,-0.6 -0.317 51.6-135.3 -69.1 145.6 8.0 23.4 -1.2 32 31 A T E +b 65 0B 13 32,-0.2 137,-2.9 135,-0.2 2,-0.4 -0.925 38.1 171.9 -95.5 120.4 7.7 20.2 -3.2 33 32 A V E -bc 66 169B 0 32,-2.9 34,-2.6 -2,-0.6 2,-0.5 -0.983 32.4-154.1-142.5 128.3 10.7 18.0 -2.5 34 33 A I E -bc 67 170B 0 135,-2.5 137,-2.8 -2,-0.4 2,-0.4 -0.864 27.7-155.6 -95.2 131.6 11.9 14.6 -3.3 35 34 A V E - c 0 171B 1 32,-2.7 2,-0.4 -2,-0.5 137,-0.2 -0.879 18.4-176.0-117.3 136.6 14.3 13.3 -0.7 36 35 A H E + c 0 172B 10 135,-2.5 137,-3.2 -2,-0.4 2,-0.3 -0.999 23.2 179.8-128.7 134.0 17.1 10.8 -0.7 37 36 A S E - c 0 173B 15 74,-0.4 2,-0.4 -2,-0.4 137,-0.2 -0.942 38.5-158.7-142.2 153.1 19.0 10.0 2.5 38 37 A S > - 0 0 33 135,-1.5 4,-0.5 -2,-0.3 3,-0.3 -0.983 18.2-162.2-120.7 118.0 21.6 8.1 4.4 39 38 A L T >4 S+ 0 0 37 -2,-0.4 3,-1.4 1,-0.2 4,-0.4 0.937 88.5 54.0 -67.3 -45.9 20.7 8.2 8.1 40 39 A S G >4 S+ 0 0 73 1,-0.3 3,-1.1 2,-0.2 -1,-0.2 0.764 95.6 69.5 -61.4 -27.5 24.2 7.3 9.3 41 40 A S G 34 S+ 0 0 28 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.2 0.742 91.6 60.6 -62.5 -25.6 25.8 10.2 7.3 42 41 A I G << S- 0 0 1 -3,-1.4 201,-3.0 -4,-0.5 -1,-0.2 0.754 108.4-119.4 -72.2 -22.4 24.2 12.8 9.6 43 42 A G < - 0 0 4 -3,-1.1 -1,-0.3 -4,-0.4 -37,-0.1 -0.584 63.4 -17.9 96.4-176.8 26.0 11.6 12.8 44 43 A W - 0 0 18 -39,-0.7 -31,-2.3 -2,-0.2 2,-0.5 -0.416 67.1-162.2 -68.6 133.9 24.1 10.3 15.9 45 44 A I B > -a 13 0A 11 -33,-0.2 3,-1.6 -2,-0.1 2,-0.9 -0.970 20.8-130.2-120.4 127.7 20.4 11.4 15.9 46 45 A S T 3 S+ 0 0 1 -33,-3.0 -31,-0.3 -2,-0.5 294,-0.1 -0.675 105.5 14.2 -71.4 106.8 18.1 11.4 19.0 47 46 A G T >> S- 0 0 14 -2,-0.9 3,-1.2 292,-0.2 4,-0.6 0.274 98.7-144.6 104.2 -4.3 15.1 9.5 17.6 48 47 A G H X> S+ 0 0 18 -3,-1.6 4,-1.2 1,-0.2 3,-0.5 -0.141 73.7 1.2 51.0-130.7 16.9 8.2 14.5 49 48 A A H 3> S+ 0 0 3 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.842 130.7 59.4 -61.9 -34.6 14.8 8.0 11.4 50 49 A V H <> S+ 0 0 12 -3,-1.2 4,-3.0 1,-0.2 -1,-0.2 0.904 101.7 54.0 -60.2 -40.9 11.7 9.4 13.1 51 50 A A H < - 0 0 30 -4,-2.3 3,-1.8 -5,-0.3 78,-0.3 0.185 44.6 -70.8 69.4 167.8 4.4 21.3 6.3 62 61 A E T 3 S+ 0 0 122 1,-0.3 77,-0.6 76,-0.1 -1,-0.2 0.651 131.7 67.0 -61.8 -20.6 1.2 19.9 5.0 63 62 A E T 3 S+ 0 0 102 -3,-0.2 -1,-0.3 75,-0.2 2,-0.2 0.532 104.9 49.0 -79.6 -9.2 1.1 22.9 2.7 64 63 A G S < S- 0 0 1 -3,-1.8 75,-2.4 -7,-0.1 2,-0.4 -0.487 87.0-118.2-110.2-169.0 4.1 21.5 0.9 65 64 A T E -bD 32 138B 0 -34,-2.3 -32,-2.9 73,-0.3 2,-0.4 -0.995 14.3-163.2-140.2 129.4 4.9 18.0 -0.4 66 65 A I E -bD 33 137B 1 71,-2.7 71,-2.5 -2,-0.4 2,-0.4 -0.942 13.5-175.2-108.0 134.3 7.5 15.4 0.5 67 66 A I E +bD 34 136B 0 -34,-2.6 -32,-2.7 -2,-0.4 69,-0.2 -0.972 5.0 178.0-126.4 142.8 8.2 12.6 -1.9 68 67 A X E - D 0 135B 0 67,-2.8 67,-3.0 -2,-0.4 2,-0.2 -0.996 34.0-109.3-140.3 145.0 10.5 9.6 -1.5 69 68 A P E - D 0 134B 5 0, 0.0 65,-0.3 0, 0.0 64,-0.1 -0.542 25.5-172.1 -72.0 136.5 11.3 6.6 -3.7 70 69 A T + 0 0 0 63,-2.6 63,-0.4 -2,-0.2 64,-0.1 -0.388 18.4 173.7-125.4 48.8 9.8 3.3 -2.3 71 70 A Q - 0 0 42 61,-0.2 38,-2.1 1,-0.1 61,-0.2 -0.268 19.0-167.3 -64.9 145.6 11.4 0.9 -4.8 72 71 A S > + 0 0 0 59,-1.7 3,-1.8 36,-0.3 60,-0.1 -0.590 19.5 162.1-137.0 67.9 10.9 -2.8 -4.2 73 72 A S G > + 0 0 42 36,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.581 64.3 85.0 -70.4 -10.8 13.4 -4.6 -6.5 74 73 A D G 3 S+ 0 0 47 1,-0.2 -1,-0.3 33,-0.2 238,-0.2 0.728 91.6 51.1 -52.1 -24.7 12.9 -7.7 -4.3 75 74 A L G < S+ 0 0 9 -3,-1.8 -1,-0.2 55,-0.2 -2,-0.2 0.334 90.1 106.8 -99.5 2.9 9.9 -8.3 -6.5 76 75 A S S < S- 0 0 23 -3,-1.7 124,-0.2 1,-0.1 5,-0.1 -0.309 86.4 -77.7 -85.5 168.4 11.6 -8.0 -9.9 77 76 A D > - 0 0 10 122,-0.7 3,-1.2 1,-0.1 -1,-0.1 -0.502 39.0-142.1 -65.9 125.5 12.5 -10.8 -12.3 78 77 A P G > S+ 0 0 0 0, 0.0 3,-1.6 0, 0.0 8,-0.4 0.601 88.1 80.7 -73.2 -12.3 15.6 -12.5 -11.0 79 78 A K G 3 S+ 0 0 60 1,-0.3 -2,-0.0 12,-0.1 9,-0.0 0.792 97.7 45.8 -58.7 -28.8 17.2 -13.1 -14.4 80 79 A H G < S+ 0 0 99 -3,-1.2 2,-0.4 5,-0.0 -1,-0.3 0.261 87.1 121.9 -96.0 7.3 18.5 -9.5 -14.2 81 80 A W < + 0 0 44 -3,-1.6 5,-0.3 1,-0.1 -4,-0.0 -0.602 13.7 145.6 -80.1 130.3 19.7 -9.7 -10.6 82 81 A S + 0 0 93 -2,-0.4 -1,-0.1 2,-0.2 -3,-0.0 0.320 50.4 90.5-134.0 3.4 23.3 -8.9 -9.8 83 82 A R S S- 0 0 139 1,-1.0 3,-0.0 3,-0.0 -2,-0.0 -0.427 132.7 -19.3-126.3 56.8 23.1 -7.2 -6.4 84 83 A P S S- 0 0 16 0, 0.0 -1,-1.0 0, 0.0 -2,-0.2 0.625 93.0-141.5 -88.2 166.6 23.5 -10.1 -5.6 85 84 A P - 0 0 72 0, 0.0 -3,-0.2 0, 0.0 -6,-0.1 -0.458 14.2-146.4 -72.7 161.3 22.6 -12.6 -8.4 86 85 A V - 0 0 10 -8,-0.4 -5,-0.1 -5,-0.3 5,-0.1 -0.942 33.2 -81.6-124.5 153.3 20.9 -15.8 -7.5 87 86 A P > - 0 0 44 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.103 34.4-122.6 -53.7 149.0 21.3 -19.2 -9.2 88 87 A E G > S+ 0 0 135 1,-0.3 3,-1.4 2,-0.2 4,-0.4 0.847 108.4 68.5 -61.8 -36.3 19.4 -19.7 -12.5 89 88 A E G 3 S+ 0 0 140 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.609 98.8 50.9 -58.5 -15.0 17.7 -22.8 -11.0 90 89 A W G X> S+ 0 0 3 -3,-1.5 4,-1.9 1,-0.1 3,-0.6 0.626 84.5 92.5 -92.6 -18.4 15.8 -20.5 -8.5 91 90 A W H <> S+ 0 0 54 -3,-1.4 4,-1.6 -4,-0.4 -2,-0.1 0.847 86.8 40.9 -52.1 -51.7 14.4 -18.1 -11.1 92 91 A Q H 3> S+ 0 0 99 -4,-0.4 4,-1.8 1,-0.2 -1,-0.3 0.769 110.8 56.9 -71.6 -27.7 11.0 -19.7 -11.9 93 92 A I H <> S+ 0 0 51 -3,-0.6 4,-1.3 -4,-0.2 -1,-0.2 0.893 106.7 51.8 -69.4 -35.6 10.2 -20.6 -8.3 94 93 A I H X S+ 0 0 0 -4,-1.9 4,-3.2 2,-0.2 3,-0.4 0.921 108.8 49.5 -62.2 -45.8 10.6 -17.0 -7.5 95 94 A R H < S+ 0 0 38 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.853 115.1 44.6 -61.2 -39.1 8.2 -15.9 -10.3 96 95 A D H < S+ 0 0 91 -4,-1.8 -1,-0.2 1,-0.1 -2,-0.2 0.705 128.1 25.0 -77.5 -19.6 5.7 -18.5 -9.0 97 96 A N H < S+ 0 0 53 -4,-1.3 183,-0.4 -3,-0.4 -2,-0.2 0.585 78.9 113.9-127.6 -18.3 6.0 -17.6 -5.3 98 97 A V S < S- 0 0 0 -4,-3.2 214,-0.1 -5,-0.2 -23,-0.0 -0.423 75.6-107.5 -62.1 131.0 7.3 -14.0 -4.6 99 98 A P - 0 0 20 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.337 36.5-103.9 -67.3 146.0 4.4 -12.2 -2.9 100 99 A A - 0 0 11 1,-0.1 102,-0.2 102,-0.1 2,-0.2 -0.272 41.5 -90.2 -68.6 152.1 2.5 -9.6 -4.9 101 100 A F + 0 0 8 100,-2.4 102,-0.5 -26,-0.1 -1,-0.1 -0.439 43.6 175.5 -61.1 127.1 3.0 -5.9 -4.4 102 101 A E >> - 0 0 76 -2,-0.2 4,-2.7 -3,-0.1 3,-1.4 -0.973 26.0-142.9-132.6 120.9 0.6 -4.3 -1.8 103 102 A P T 34 S+ 0 0 44 0, 0.0 -1,-0.1 0, 0.0 24,-0.1 0.783 98.6 47.6 -61.9 -31.6 1.4 -0.6 -1.2 104 103 A H T 34 S+ 0 0 154 1,-0.1 -3,-0.0 22,-0.1 21,-0.0 0.754 126.0 28.6 -74.3 -22.0 0.7 -0.7 2.5 105 104 A I T <4 S+ 0 0 10 -3,-1.4 -1,-0.1 2,-0.1 280,-0.1 0.872 86.0 99.3-109.0 -52.6 2.7 -3.8 3.1 106 105 A T < - 0 0 8 -4,-2.7 -5,-0.0 -6,-0.1 -6,-0.0 -0.202 64.9-136.0 -55.4 113.0 5.6 -4.4 0.6 107 106 A P - 0 0 28 0, 0.0 -33,-0.2 0, 0.0 2,-0.2 -0.228 17.2-118.5 -64.7 157.1 9.0 -3.3 2.1 108 107 A T - 0 0 16 4,-0.1 2,-0.4 -36,-0.1 -36,-0.3 -0.503 19.2-140.4 -87.2 163.8 11.4 -1.2 0.1 109 108 A R S S- 0 0 72 -38,-2.1 -36,-0.3 -2,-0.2 -38,-0.1 -0.998 77.1 -4.6-128.1 130.6 14.9 -2.4 -0.8 110 109 A A S S+ 0 0 91 -2,-0.4 -1,-0.1 -38,-0.1 -38,-0.1 0.647 99.4 108.6 68.6 18.7 18.0 -0.2 -0.7 111 110 A X S S- 0 0 39 -40,-0.2 -74,-0.4 1,-0.1 4,-0.2 0.770 77.2-121.2 -95.8 -29.6 15.9 2.9 0.0 112 111 A G >> - 0 0 36 1,-0.1 4,-1.8 2,-0.1 3,-0.6 -0.065 24.7 -76.7 106.5 158.4 17.1 3.4 3.7 113 112 A K H 3> S+ 0 0 101 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.759 123.8 61.6 -60.6 -29.8 15.5 3.5 7.1 114 113 A V H 3> S+ 0 0 1 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.925 106.7 46.4 -64.8 -42.0 14.2 7.1 6.6 115 114 A V H <> S+ 0 0 2 -3,-0.6 4,-2.6 2,-0.2 -2,-0.2 0.897 110.5 52.0 -65.9 -43.2 12.1 5.8 3.7 116 115 A E H X S+ 0 0 53 -4,-1.8 4,-0.6 2,-0.2 -1,-0.2 0.889 113.8 44.7 -62.4 -37.2 10.9 2.8 5.7 117 116 A C H >< S+ 0 0 4 -4,-2.5 3,-1.3 1,-0.2 4,-0.3 0.985 114.9 48.4 -66.5 -55.7 9.8 5.2 8.5 118 117 A F H >< S+ 0 0 0 -4,-3.2 3,-1.8 1,-0.2 -2,-0.2 0.831 103.1 58.7 -51.1 -46.3 8.2 7.7 6.1 119 118 A R H 3< S+ 0 0 24 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.1 0.728 106.0 49.4 -70.0 -17.3 6.1 5.3 4.0 120 119 A T T << S+ 0 0 32 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.382 85.6 115.8 -99.2 3.3 4.2 4.0 7.1 121 120 A Y S X S- 0 0 15 -3,-1.8 3,-1.5 -4,-0.3 2,-0.1 -0.366 78.7 -94.5 -66.4 151.5 3.4 7.5 8.4 122 121 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.414 110.5 19.1 -63.8 143.3 -0.2 8.5 8.5 123 122 A N T 3 S+ 0 0 125 1,-0.3 2,-0.5 -2,-0.1 15,-0.5 0.544 91.1 128.2 72.7 7.6 -1.4 10.4 5.5 124 123 A V < - 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0 0 87 -23,-2.5 -23,-0.2 -2,-0.1 2,-0.1 -0.576 41.1-150.2 -78.2 77.8 16.3 -3.7 35.5 483 217 B Y - 0 0 52 -2,-2.1 2,-0.4 -25,-0.1 -34,-0.1 -0.348 20.3-179.7 -61.1 123.1 15.5 -6.3 32.9 484 218 B D - 0 0 74 -2,-0.1 3,-0.3 1,-0.1 -32,-0.0 -0.993 20.2-178.6-132.0 120.1 18.5 -8.5 32.4 485 219 B S >> + 0 0 34 -2,-0.4 3,-1.5 1,-0.2 4,-0.5 0.282 56.7 105.6-100.3 9.2 18.5 -11.4 29.9 486 220 B D T 34 S+ 0 0 129 1,-0.3 4,-0.3 2,-0.2 -1,-0.2 0.742 82.9 46.1 -68.9 -21.8 22.1 -12.5 30.6 487 221 B K T 3> S+ 0 0 98 -3,-0.3 4,-2.1 1,-0.1 -1,-0.3 0.521 89.8 89.0 -91.4 -6.1 20.9 -15.5 32.6 488 222 B F H <> S+ 0 0 1 -3,-1.5 4,-2.7 1,-0.2 5,-0.2 0.885 83.4 52.5 -63.6 -41.6 18.3 -16.6 30.0 489 223 B V H X S+ 0 0 71 -4,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.938 110.6 48.2 -59.0 -48.5 20.7 -18.8 28.0 490 224 B E H > S+ 0 0 107 -4,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.890 112.4 48.6 -60.3 -42.9 21.7 -20.7 31.1 491 225 B I H X S+ 0 0 1 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.906 109.6 53.5 -60.2 -44.3 18.1 -21.2 32.2 492 226 B G H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.883 105.2 52.7 -61.6 -43.2 17.1 -22.4 28.7 493 227 B V H < S+ 0 0 89 -4,-2.1 4,-0.5 1,-0.2 -1,-0.2 0.911 112.8 44.6 -56.4 -47.0 19.8 -25.1 28.6 494 228 B E H >< S+ 0 0 84 -4,-1.5 3,-0.8 1,-0.2 4,-0.4 0.857 110.0 56.0 -69.5 -36.0 18.6 -26.5 31.9 495 229 B F H >< S+ 0 0 2 -4,-2.3 3,-1.5 1,-0.2 5,-0.5 0.866 99.5 59.8 -63.4 -36.7 14.9 -26.3 30.9 496 230 B E G >< S+ 0 0 36 -4,-1.8 3,-0.8 1,-0.3 -1,-0.2 0.613 88.5 70.6 -76.5 -12.1 15.4 -28.4 27.7 497 231 B Q G < S+ 0 0 154 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.729 87.3 68.4 -68.4 -25.2 16.7 -31.4 29.7 498 232 B K G < S- 0 0 67 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.714 105.9-134.8 -61.7 -24.7 13.0 -31.6 30.8 499 233 B G < + 0 0 61 -3,-0.8 2,-0.2 -4,-0.2 -3,-0.1 0.501 68.0 122.8 84.4 8.4 12.3 -32.6 27.2 500 234 B T + 0 0 61 -5,-0.5 15,-0.5 2,-0.1 2,-0.4 -0.145 47.3 93.2 -98.4 38.9 9.3 -30.3 26.7 501 235 B V - 0 0 15 -5,-0.2 2,-0.5 -2,-0.2 13,-0.2 -0.982 66.0-140.9-134.5 121.5 10.6 -28.3 23.7 502 236 B T E -O 513 0E 72 11,-2.5 11,-2.1 -2,-0.4 2,-0.3 -0.720 17.3-155.4 -83.7 123.8 10.0 -29.3 20.0 503 237 B X E +O 512 0E 114 -2,-0.5 2,-0.3 9,-0.2 9,-0.2 -0.734 26.4 146.0 -94.4 146.6 13.0 -28.8 17.8 504 238 B G E -O 511 0E 23 7,-1.4 7,-3.1 -2,-0.3 2,-0.4 -0.981 39.9-108.5-167.9 171.5 12.6 -28.2 14.1 505 239 B K E -O 510 0E 126 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.900 11.8-172.8-111.3 135.6 13.9 -26.5 11.0 506 240 B I E > S-O 509 0E 1 3,-1.6 3,-1.7 -2,-0.4 2,-0.3 -0.939 80.7 -54.4-114.9 102.4 12.5 -23.7 9.0 507 241 B G T 3 S- 0 0 21 -2,-0.5 -199,-0.2 1,-0.3 -200,-0.1 -0.525 121.1 -20.0 62.4-121.8 15.0 -23.7 6.2 508 242 B N T 3 S+ 0 0 76 -201,-2.8 2,-0.3 -2,-0.3 -1,-0.3 0.627 113.6 104.9 -87.3 -17.4 18.4 -23.5 7.7 509 243 B A E < - O 0 506E 3 -3,-1.7 -3,-1.6 -202,-0.2 2,-0.5 -0.491 67.4-135.9 -75.8 130.7 17.3 -22.1 11.1 510 244 B K E - O 0 505E 64 -2,-0.3 -71,-1.2 -5,-0.2 2,-0.3 -0.732 34.6-167.9 -80.2 126.3 17.2 -24.3 14.1 511 245 B C E -NO 438 504E 3 -7,-3.1 -7,-1.4 -2,-0.5 2,-0.4 -0.761 18.1-153.4-120.4 164.2 13.9 -23.5 15.9 512 246 B R E -NO 437 503E 67 -75,-1.9 -75,-3.1 -2,-0.3 2,-0.4 -0.999 4.9-170.6-139.6 131.2 12.2 -24.2 19.2 513 247 B L E +NO 436 502E 7 -11,-2.1 -11,-2.5 -2,-0.4 2,-0.3 -0.987 22.5 150.9-121.8 134.3 8.5 -24.4 20.0 514 248 B X E -N 435 0E 5 -79,-2.0 -79,-3.0 -2,-0.4 2,-0.3 -0.975 48.3 -91.9-155.5 162.9 7.3 -24.6 23.6 515 249 B K E > -N 434 0E 43 -15,-0.5 4,-1.3 -2,-0.3 -81,-0.3 -0.654 30.7-139.7 -79.8 137.5 4.5 -23.7 26.0 516 250 B Q H > S+ 0 0 0 -83,-3.2 4,-2.3 -2,-0.3 5,-0.2 0.866 99.6 55.1 -69.4 -37.0 4.9 -20.3 27.6 517 251 B R H > S+ 0 0 92 -84,-0.5 4,-2.3 1,-0.2 5,-0.3 0.864 104.5 58.3 -63.5 -37.1 3.7 -21.3 31.1 518 252 B D H > S+ 0 0 62 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.965 111.9 35.9 -50.7 -62.7 6.3 -24.1 31.1 519 253 B I H X S+ 0 0 0 -4,-1.3 4,-3.1 2,-0.2 -2,-0.2 0.898 116.2 54.5 -67.5 -40.2 9.3 -21.9 30.7 520 254 B V H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.924 112.2 42.9 -61.6 -45.5 8.0 -19.0 32.8 521 255 B D H X S+ 0 0 76 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.931 113.9 50.8 -66.5 -46.7 7.3 -21.2 35.8 522 256 B F H X S+ 0 0 59 -4,-2.3 4,-2.5 -5,-0.3 -2,-0.2 0.949 112.7 48.4 -53.1 -49.4 10.7 -23.0 35.4 523 257 B G H X S+ 0 0 0 -4,-3.1 4,-2.9 2,-0.2 -2,-0.2 0.901 108.8 51.2 -58.4 -47.1 12.4 -19.6 35.2 524 258 B T H X S+ 0 0 11 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.947 114.0 45.4 -56.9 -49.4 10.6 -18.2 38.3 525 259 B E H X S+ 0 0 58 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.868 111.7 53.8 -57.9 -41.0 11.7 -21.4 40.2 526 260 B W H < S+ 0 0 27 -4,-2.5 3,-0.3 -5,-0.2 -2,-0.2 0.925 109.8 45.9 -62.5 -46.5 15.2 -21.0 38.8 527 261 B F H >< S+ 0 0 28 -4,-2.9 3,-1.3 1,-0.2 -1,-0.2 0.836 106.2 58.2 -67.2 -35.6 15.7 -17.4 39.9 528 262 B R H 3< S+ 0 0 170 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.788 107.1 47.3 -69.3 -29.8 14.3 -17.9 43.5 529 263 B K T 3< 0 0 169 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.326 360.0 360.0 -87.6 7.6 17.0 -20.6 44.2 530 264 B K < 0 0 128 -3,-1.3 -1,-0.3 -5,-0.1 -2,-0.1 -0.378 360.0 360.0 53.2 360.0 19.6 -18.2 42.8