==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-JUL-12 4B3U . COMPND 2 MOLECULE: GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR M.S.ALPHEY,L.PIRRIE,L.S.TORRIE,M.GARDINER,A.SARKAR,R.BRENK, . 1183 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50893.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 809 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 9.7 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 . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 92 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 155 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 301 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.4 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 8 2 4 4 10 7 7 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 6 8 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 . 6 4 2 8 5 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 ANTIPARALLEL BRIDGES PER LADDER . 8 0 0 0 0 0 0 2 2 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 -9 A H 0 0 99 0, 0.0 2,-0.4 0, 0.0 966,-0.1 0.000 360.0 360.0 360.0 172.8 10.4 24.1 38.7 2 -8 A H - 0 0 151 964,-0.3 2,-0.2 1,-0.0 967,-0.1 -0.615 360.0-164.2 -86.2 128.5 13.1 26.1 36.9 3 -7 A H - 0 0 113 -2,-0.4 2,-0.3 968,-0.1 968,-0.1 -0.669 9.3-140.7-101.3 162.2 15.6 24.4 34.7 4 -6 A H - 0 0 90 -2,-0.2 2,-0.5 968,-0.1 962,-0.1 -0.815 6.0-135.1-127.6 169.4 18.8 25.9 33.4 5 -5 A H 0 0 162 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.917 360.0 360.0-143.1 99.2 20.7 25.7 30.1 6 -4 A H 0 0 128 -2,-0.5 -2,-0.1 0, 0.0 987,-0.0 -0.965 360.0 360.0-158.9 360.0 24.3 25.1 29.5 7 ! 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 8 1 A M 0 0 229 0, 0.0 126,-0.0 0, 0.0 125,-0.0 0.000 360.0 360.0 360.0 -40.6 28.6 15.8 21.8 9 2 A K + 0 0 135 46,-0.1 100,-0.1 47,-0.1 46,-0.0 0.490 360.0 133.7 -85.8 -7.8 26.4 14.4 24.6 10 3 A R - 0 0 8 123,-0.1 47,-0.4 99,-0.1 46,-0.3 -0.207 48.1-143.2 -45.0 127.0 24.2 12.2 22.4 11 4 A K E -a 111 0A 11 99,-2.5 101,-1.6 44,-0.1 2,-0.3 -0.638 8.3-137.4 -96.3 155.2 23.9 8.8 24.0 12 5 A G E -ab 112 58A 0 45,-3.0 47,-2.5 -2,-0.2 2,-0.4 -0.832 11.8-165.8-116.2 155.0 23.8 5.5 22.3 13 6 A I E -ab 113 59A 0 99,-2.0 101,-2.7 -2,-0.3 2,-0.5 -0.999 4.0-162.2-137.5 132.3 21.8 2.3 22.7 14 7 A I E -ab 114 60A 0 45,-2.9 47,-2.8 -2,-0.4 2,-0.8 -0.971 11.7-149.8-113.8 117.8 22.5 -1.1 21.2 15 8 A L E +ab 115 61A 12 99,-2.4 101,-2.8 -2,-0.5 102,-0.2 -0.798 29.9 159.3 -86.7 111.5 19.6 -3.5 21.2 16 9 A A + 0 0 0 45,-3.4 47,-0.5 -2,-0.8 17,-0.1 -0.310 27.7 130.6-130.3 47.3 21.1 -6.9 21.5 17 10 A G - 0 0 7 45,-0.3 16,-0.3 1,-0.2 2,-0.3 0.262 60.9 -39.5 -86.6-155.3 18.2 -9.0 22.7 18 11 A G - 0 0 40 71,-0.2 -1,-0.2 1,-0.1 3,-0.1 -0.550 28.5-159.2 -77.5 135.0 16.6 -12.3 21.7 19 12 A S > - 0 0 23 1,-0.4 3,-1.2 -2,-0.3 4,-0.4 -0.071 45.2-133.5 -89.6 29.6 16.1 -13.3 18.0 20 13 A G T 3 - 0 0 43 1,-0.2 -1,-0.4 2,-0.1 3,-0.2 -0.206 53.0 -43.4 51.8-141.5 13.4 -15.6 19.4 21 14 A T T > S+ 0 0 63 1,-0.1 3,-1.6 -3,-0.1 -1,-0.2 0.340 107.9 109.2 -94.7 5.4 13.6 -19.2 18.1 22 15 A R T < S+ 0 0 174 -3,-1.2 558,-0.3 1,-0.3 -1,-0.1 0.786 85.3 30.6 -61.2 -39.7 14.2 -18.0 14.5 23 16 A L T >> S+ 0 0 8 -4,-0.4 3,-1.0 -3,-0.2 4,-0.7 0.196 98.9 164.2-105.4 13.4 17.8 -19.1 14.1 24 17 A H T <4 + 0 0 34 -3,-1.6 557,-0.4 1,-0.3 310,-0.1 -0.527 53.1 32.6 -64.7 141.4 17.5 -22.1 16.5 25 18 A P T >4 S+ 0 0 2 0, 0.0 3,-1.8 0, 0.0 4,-0.4 -0.979 121.0 51.7 -92.7 -4.1 19.2 -24.4 16.9 26 19 A A T <4 S+ 0 0 2 -3,-1.0 -2,-0.2 307,-0.8 3,-0.2 0.721 117.5 42.5 -59.0 -28.0 22.4 -22.4 16.1 27 20 A T T 3< S+ 0 0 11 -4,-0.7 -1,-0.3 306,-0.1 -3,-0.2 0.164 84.9 97.9-106.5 16.5 21.3 -19.7 18.7 28 21 A L S < S+ 0 0 66 -3,-1.8 -2,-0.1 -5,-0.2 -1,-0.1 0.858 91.0 39.1 -67.5 -35.7 20.1 -22.1 21.4 29 22 A A S S+ 0 0 1 -4,-0.4 2,-0.3 299,-0.3 -1,-0.2 0.602 127.3 9.4 -95.2 -15.0 23.4 -21.8 23.4 30 23 A I S S- 0 0 3 -4,-0.1 -1,-0.2 298,-0.1 5,-0.1 -0.982 82.2 -83.3-160.0 160.3 24.1 -18.0 22.8 31 24 A S >> - 0 0 13 -2,-0.3 3,-1.8 1,-0.1 4,-0.5 -0.249 35.1-124.3 -60.2 141.9 22.7 -14.7 21.6 32 25 A K G >4 S+ 0 0 8 1,-0.3 3,-1.7 -15,-0.2 10,-0.3 0.881 111.1 60.6 -53.5 -40.2 22.9 -14.0 17.9 33 26 A Q G 34 S+ 0 0 10 -16,-0.3 10,-2.0 1,-0.3 -1,-0.3 0.548 101.1 53.8 -75.4 -4.1 24.7 -10.7 18.7 34 27 A L G <4 S+ 0 0 1 -3,-1.8 -1,-0.3 8,-0.2 -2,-0.2 0.505 84.4 106.2 -98.6 -7.2 27.5 -12.8 20.3 35 28 A L S << S- 0 0 3 -3,-1.7 7,-2.2 -4,-0.5 2,-0.1 -0.447 78.9-111.8 -65.4 138.0 28.0 -14.9 17.2 36 29 A P E -J 41 0B 21 0, 0.0 2,-0.6 0, 0.0 207,-0.1 -0.475 14.9-151.5 -72.8 145.4 31.2 -14.0 15.3 37 30 A V E > S-J 40 0B 1 3,-2.6 3,-1.0 -2,-0.1 2,-0.9 -0.961 76.3 -52.3-106.8 103.6 31.1 -12.3 11.9 38 31 A Y T 3 S- 0 0 26 -2,-0.6 205,-0.1 1,-0.2 206,-0.1 -0.543 129.8 -3.7 61.5 -98.0 34.4 -13.6 10.6 39 32 A D T 3 S+ 0 0 3 -2,-0.9 281,-0.6 204,-0.1 -1,-0.2 0.312 125.9 43.0-113.7 4.5 36.9 -12.7 13.4 40 33 A K E < S-J 37 0B 0 -3,-1.0 -3,-2.6 279,-0.1 280,-0.1 -0.990 90.5 -81.6-149.3 155.6 35.0 -10.7 16.0 41 34 A P E > -J 36 0B 0 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.239 42.0-117.1 -56.8 146.1 31.6 -10.8 17.8 42 35 A M T > S+ 0 0 0 -7,-2.2 3,-1.8 -10,-0.3 -8,-0.2 0.872 111.4 64.3 -51.4 -42.0 28.7 -9.4 15.9 43 36 A I T 3> S+ 0 0 0 -10,-2.0 4,-1.8 1,-0.3 -1,-0.3 0.696 85.7 72.2 -64.0 -19.0 28.2 -6.7 18.4 44 37 A Y H <> S+ 0 0 5 -3,-1.8 4,-2.5 -11,-0.2 -1,-0.3 0.842 93.1 59.1 -58.9 -32.7 31.6 -5.1 17.7 45 38 A Y H <> S+ 0 0 5 -3,-1.8 4,-1.9 -4,-0.5 -2,-0.2 0.984 110.2 35.3 -66.9 -56.7 30.1 -3.9 14.4 46 39 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.845 116.8 56.2 -66.7 -29.5 27.2 -1.7 15.6 47 40 A L H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.947 107.8 48.2 -62.3 -46.1 29.3 -0.7 18.6 48 41 A S H X S+ 0 0 2 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.863 107.4 57.2 -60.4 -35.6 31.9 0.5 16.1 49 42 A T H X S+ 0 0 5 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.945 108.2 45.1 -63.6 -44.7 29.1 2.3 14.2 50 43 A L H <>S+ 0 0 0 -4,-2.3 5,-2.2 2,-0.2 4,-0.3 0.912 112.4 52.5 -61.4 -43.4 28.2 4.3 17.3 51 44 A M H ><5S+ 0 0 0 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.910 105.9 53.6 -60.1 -41.0 31.8 5.0 18.0 52 45 A L H 3<5S+ 0 0 41 -4,-2.6 -1,-0.2 1,-0.3 78,-0.2 0.792 103.8 56.8 -65.1 -28.4 32.3 6.3 14.5 53 46 A A T 3<5S- 0 0 8 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.492 124.3-107.5 -75.5 -4.1 29.3 8.7 15.2 54 47 A G T < 5S+ 0 0 34 -3,-1.8 2,-0.4 -4,-0.3 -3,-0.2 0.516 70.6 146.3 89.9 9.9 31.3 10.0 18.1 55 48 A I < + 0 0 3 -5,-2.2 -1,-0.3 -6,-0.1 -44,-0.1 -0.673 16.0 164.5 -87.1 124.6 29.2 8.4 20.8 56 49 A R + 0 0 109 -2,-0.4 27,-3.0 -46,-0.3 2,-0.6 0.585 59.2 72.6-114.4 -18.2 31.0 7.3 23.9 57 50 A E E + c 0 83A 48 -47,-0.4 -45,-3.0 25,-0.2 2,-0.4 -0.914 67.2 170.2-106.2 112.8 28.2 6.7 26.4 58 51 A I E -bc 12 84A 0 25,-2.6 27,-2.9 -2,-0.6 2,-0.5 -0.972 28.3-152.8-136.2 136.4 26.3 3.5 25.4 59 52 A L E -bc 13 85A 6 -47,-2.5 -45,-2.9 -2,-0.4 2,-0.6 -0.909 12.2-154.9-104.5 127.7 23.7 1.2 26.8 60 53 A I E -bc 14 86A 0 25,-2.8 27,-2.4 -2,-0.5 2,-0.6 -0.922 7.1-161.8-103.9 120.8 23.6 -2.4 25.8 61 54 A I E +bc 15 87A 0 -47,-2.8 -45,-3.4 -2,-0.6 2,-0.2 -0.915 26.4 146.8-102.9 119.3 20.2 -4.1 26.1 62 55 A S E - c 0 88A 0 25,-2.0 27,-2.6 -2,-0.6 -45,-0.3 -0.787 50.1 -75.4-136.2-178.1 20.3 -7.9 26.2 63 56 A T > - 0 0 31 -47,-0.5 4,-1.7 25,-0.2 3,-0.2 -0.429 42.7-113.3 -74.7 156.6 18.4 -10.8 27.7 64 57 A P T 4 S+ 0 0 20 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.918 116.7 57.2 -53.9 -40.2 18.8 -11.6 31.3 65 58 A Q T 4 S+ 0 0 91 1,-0.2 4,-0.2 2,-0.1 616,-0.0 0.869 116.6 30.5 -60.3 -42.2 20.5 -14.9 30.2 66 59 A D T >> S+ 0 0 6 -3,-0.2 4,-1.8 1,-0.2 3,-0.6 0.527 88.3 94.5-104.0 -3.0 23.2 -13.3 28.1 67 60 A T H 3X S+ 0 0 0 -4,-1.7 4,-2.7 -3,-0.3 5,-0.2 0.914 85.1 56.0 -55.9 -41.4 23.9 -9.9 29.8 68 61 A P H 3> S+ 0 0 13 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.867 105.7 50.4 -60.8 -35.2 26.8 -11.5 31.7 69 62 A R H <> S+ 0 0 4 -3,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.865 110.5 49.4 -69.4 -35.1 28.5 -12.7 28.6 70 63 A F H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 5,-0.4 0.909 112.1 50.2 -67.2 -39.5 28.2 -9.2 27.0 71 64 A Q H X S+ 0 0 17 -4,-2.7 4,-2.1 -5,-0.2 -2,-0.2 0.877 109.0 49.9 -63.0 -41.2 29.7 -7.8 30.2 72 65 A Q H < S+ 0 0 86 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.901 117.1 42.8 -63.0 -41.8 32.6 -10.3 30.1 73 66 A L H < S+ 0 0 11 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.912 131.1 19.5 -67.8 -46.3 33.3 -9.3 26.5 74 67 A L H >< S- 0 0 11 -4,-2.8 3,-1.1 1,-0.2 -3,-0.2 0.664 82.0-170.9-109.3 -24.2 32.9 -5.5 26.7 75 68 A G T 3< - 0 0 32 -4,-2.1 -1,-0.2 -5,-0.4 -2,-0.1 -0.198 63.5 -40.3 62.9-151.7 33.2 -4.6 30.4 76 69 A D T 3 S- 0 0 46 7,-0.1 8,-2.4 590,-0.0 -1,-0.2 0.368 81.3-111.8 -93.0 5.0 32.4 -1.0 31.4 77 70 A G S X >S+ 0 0 2 -3,-1.1 5,-2.5 6,-0.3 3,-1.8 0.268 84.9 120.1 90.1 -9.4 34.1 0.4 28.3 78 71 A S G > 5 + 0 0 51 1,-0.3 3,-1.5 3,-0.2 -3,-0.1 0.838 66.7 63.5 -62.3 -35.8 37.0 2.0 30.1 79 72 A N G 3 5S+ 0 0 96 1,-0.3 -1,-0.3 -5,-0.2 199,-0.1 0.775 113.2 36.5 -53.4 -29.1 39.6 -0.0 28.2 80 73 A W G < 5S- 0 0 13 -3,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.119 119.6-100.6-115.0 17.7 38.3 1.7 25.1 81 74 A G T < 5S+ 0 0 15 -3,-1.5 2,-0.2 1,-0.3 -3,-0.2 0.766 88.4 112.0 68.2 25.6 37.6 5.2 26.3 82 75 A L < - 0 0 3 -5,-2.5 2,-0.5 2,-0.0 -1,-0.3 -0.730 64.0-133.3-115.5 169.1 33.9 4.5 26.5 83 76 A D E -c 57 0A 11 -27,-3.0 -25,-2.6 -2,-0.2 2,-0.5 -0.964 26.3-170.0-123.8 116.8 31.3 4.2 29.2 84 77 A L E -c 58 0A 3 -8,-2.4 2,-0.3 -2,-0.5 -25,-0.2 -0.904 4.5-175.0-109.8 129.7 29.1 1.1 28.8 85 78 A Q E -c 59 0A 7 -27,-2.9 -25,-2.8 -2,-0.5 2,-0.4 -0.789 13.7-139.4-116.1 162.6 26.0 0.5 30.8 86 79 A Y E +c 60 0A 11 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.945 19.2 173.4-128.7 141.6 23.7 -2.6 30.7 87 80 A A E -c 61 0A 15 -27,-2.4 -25,-2.0 -2,-0.4 2,-0.3 -0.972 23.2-130.0-140.2 154.4 20.0 -3.2 30.8 88 81 A V E -c 62 0A 7 570,-0.4 -25,-0.2 -2,-0.3 -71,-0.1 -0.761 3.1-154.8-105.3 148.9 17.9 -6.4 30.4 89 82 A Q - 0 0 11 -27,-2.6 -71,-0.2 -2,-0.3 9,-0.0 -0.927 9.2-169.8-117.0 101.8 14.9 -7.0 28.2 90 83 A P S S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -27,-0.0 0.861 75.5 21.9 -58.7 -39.6 13.0 -9.8 29.9 91 84 A S S S- 0 0 58 3,-0.1 2,-2.3 -28,-0.0 -74,-0.0 -0.995 85.1-115.5-134.0 136.7 10.6 -10.3 26.9 92 85 A P + 0 0 70 0, 0.0 3,-0.1 0, 0.0 -29,-0.0 -0.414 50.1 158.0 -73.8 78.7 11.2 -9.3 23.3 93 86 A D - 0 0 56 -2,-2.3 111,-2.3 1,-0.3 2,-0.1 0.250 58.8 -68.5 -92.4 12.8 8.4 -6.7 23.1 94 87 A G > - 0 0 8 109,-0.3 3,-0.9 1,-0.1 -1,-0.3 -0.300 45.4 -86.2 117.2 160.4 9.7 -4.7 20.2 95 88 A L G > S+ 0 0 62 1,-0.2 3,-1.5 109,-0.2 4,-0.2 0.807 117.5 63.7 -73.5 -30.7 12.6 -2.3 19.3 96 89 A A G > S+ 0 0 0 108,-2.1 3,-1.2 1,-0.3 4,-0.5 0.641 85.3 76.4 -70.2 -13.2 10.8 0.9 20.5 97 90 A Q G <> S+ 0 0 35 -3,-0.9 4,-3.3 107,-0.4 3,-0.5 0.695 74.1 80.7 -69.0 -20.5 10.9 -0.6 24.1 98 91 A A H <> S+ 0 0 0 -3,-1.5 4,-2.7 1,-0.2 -1,-0.3 0.835 89.9 53.2 -51.6 -34.5 14.6 0.3 24.1 99 92 A F H <4 S+ 0 0 0 -3,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.821 111.5 42.5 -76.5 -31.1 13.5 3.9 24.9 100 93 A L H >4 S+ 0 0 61 -3,-0.5 3,-1.1 -4,-0.5 4,-0.3 0.913 118.2 46.6 -76.0 -46.9 11.4 2.8 27.9 101 94 A I H 3< S+ 0 0 43 -4,-3.3 3,-0.3 1,-0.2 4,-0.2 0.909 121.2 38.7 -56.5 -43.9 14.1 0.4 29.1 102 95 A G T 3X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.3 -1,-0.2 0.200 81.5 113.9 -95.3 16.9 16.7 3.1 28.6 103 96 A E H <> S+ 0 0 78 -3,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.898 82.0 41.5 -54.4 -48.5 14.7 6.1 29.8 104 97 A S H 4 S+ 0 0 87 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.890 114.6 52.6 -70.4 -36.3 16.9 6.7 32.9 105 98 A F H 4 S+ 0 0 4 -4,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.898 111.7 46.2 -61.8 -43.1 20.0 6.2 30.9 106 99 A I H >< S+ 0 0 4 -4,-2.7 3,-1.8 1,-0.2 -2,-0.2 0.911 81.1 163.4 -69.6 -45.1 18.9 8.7 28.2 107 100 A G T 3< S- 0 0 50 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.1 -0.426 72.4 -24.6 64.6-129.0 17.9 11.4 30.7 108 101 A N T 3 S+ 0 0 139 -2,-0.1 -1,-0.2 -4,-0.1 79,-0.1 0.139 112.5 109.9-101.5 17.0 17.5 14.7 29.0 109 102 A D S < S- 0 0 28 -3,-1.8 2,-0.1 1,-0.1 -99,-0.1 -0.367 73.2-102.3 -96.6 166.5 20.0 13.9 26.2 110 103 A L - 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0 0 99 -2,-0.3 4,-2.5 -3,-0.1 5,-0.2 -0.418 33.3 -93.1 -97.8 175.2 46.5 6.8 23.7 272 265 A A H > S+ 0 0 47 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.865 123.8 52.6 -51.7 -44.5 49.4 4.7 22.3 273 266 A A H > S+ 0 0 51 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.915 110.8 46.4 -63.2 -44.4 50.3 3.4 25.8 274 267 A Q H > S+ 0 0 48 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.914 111.8 51.2 -63.0 -44.5 46.8 2.2 26.5 275 268 A L H X S+ 0 0 0 -4,-2.5 4,-1.4 1,-0.2 -2,-0.2 0.901 107.1 54.8 -58.7 -40.5 46.6 0.6 23.0 276 269 A E H X S+ 0 0 119 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.894 107.0 50.6 -59.3 -41.7 49.9 -1.2 23.8 277 270 A K H < S+ 0 0 149 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.887 107.8 52.2 -64.7 -40.3 48.4 -2.6 27.0 278 271 A L H < S+ 0 0 22 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.779 109.2 51.9 -66.2 -26.6 45.3 -3.9 25.1 279 272 A A H >< S+ 0 0 1 -4,-1.4 3,-0.6 -5,-0.2 4,-0.3 0.792 92.4 75.1 -79.4 -29.6 47.6 -5.7 22.6 280 273 A A G >< S+ 0 0 64 -4,-1.3 3,-1.1 1,-0.2 4,-0.2 0.884 96.6 44.4 -54.1 -49.1 49.7 -7.5 25.2 281 274 A P G 3 S+ 0 0 96 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.752 119.3 42.2 -69.9 -26.1 47.1 -10.2 26.1 282 275 A L G X S+ 0 0 27 -3,-0.6 3,-1.7 -4,-0.4 6,-1.0 0.216 81.4 116.9 -98.3 12.8 46.2 -10.9 22.5 283 276 A A T < + 0 0 22 -3,-1.1 -1,-0.2 1,-0.3 -3,-0.1 0.728 67.4 57.6 -59.5 -28.2 49.8 -10.8 21.3 284 277 A K T 3 S+ 0 0 178 -3,-0.3 -1,-0.3 -4,-0.2 2,-0.2 0.673 103.1 60.8 -79.1 -18.1 50.0 -14.4 20.1 285 278 A N S <> S- 0 0 14 -3,-1.7 4,-1.9 30,-0.1 5,-0.2 -0.628 95.0-103.1-106.9 170.1 47.1 -14.1 17.7 286 279 A G H > S+ 0 0 45 30,-0.3 4,-2.0 -2,-0.2 5,-0.1 0.746 116.2 59.8 -60.7 -27.1 46.5 -12.0 14.6 287 280 A Y H > S+ 0 0 9 31,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.972 108.4 41.0 -69.7 -53.0 44.2 -9.6 16.5 288 281 A G H > S+ 0 0 0 -6,-1.0 4,-1.8 1,-0.2 -5,-0.2 0.857 114.6 54.5 -60.7 -33.1 46.8 -8.6 19.1 289 282 A Q H X S+ 0 0 102 -4,-1.9 4,-2.3 -7,-0.4 -1,-0.2 0.872 106.2 51.8 -69.6 -37.9 49.4 -8.4 16.3 290 283 A Y H X S+ 0 0 10 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.922 108.0 50.9 -61.1 -47.5 47.1 -6.0 14.3 291 284 A L H X S+ 0 0 0 -4,-2.1 4,-0.6 1,-0.2 -2,-0.2 0.886 110.1 50.9 -58.1 -39.6 46.8 -3.7 17.4 292 285 A K H >< S+ 0 0 106 -4,-1.8 3,-1.5 1,-0.2 4,-0.5 0.942 106.8 52.7 -62.7 -49.4 50.6 -3.7 17.8 293 286 A R H >< S+ 0 0 95 -4,-2.3 3,-1.4 1,-0.3 -1,-0.2 0.830 98.1 67.3 -57.3 -35.8 51.1 -2.7 14.1 294 287 A L H >< S+ 0 0 2 -4,-1.7 3,-0.6 1,-0.3 -1,-0.3 0.748 94.0 58.5 -54.7 -31.0 48.7 0.2 14.5 295 288 A L T << S+ 0 0 39 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.724 111.8 39.5 -71.4 -22.7 51.2 1.9 16.8 296 289 A T T < S+ 0 0 120 -3,-1.4 2,-0.4 -4,-0.5 -1,-0.2 0.146 105.8 74.1-116.9 17.0 53.9 2.0 14.2 297 290 A E < - 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0 0 93 -2,-0.3 4,-2.5 -3,-0.1 3,-0.2 -0.523 32.2 -92.4-109.1 174.9 42.7 -23.9 42.8 866 265 C A H > S+ 0 0 47 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.830 122.8 53.6 -56.6 -37.0 45.7 -21.9 43.9 867 266 C A H > S+ 0 0 52 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.923 111.0 45.7 -63.6 -45.5 46.5 -20.7 40.3 868 267 C Q H > S+ 0 0 44 -3,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.901 111.7 51.8 -65.9 -41.6 43.0 -19.3 39.9 869 268 C L H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.875 108.6 52.0 -60.9 -37.5 43.0 -17.7 43.3 870 269 C E H X S+ 0 0 115 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.913 108.0 51.7 -65.6 -40.9 46.3 -16.0 42.4 871 270 C K H < S+ 0 0 143 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.865 110.5 47.9 -61.6 -38.8 44.7 -14.7 39.1 872 271 C L H < S+ 0 0 24 -4,-2.1 4,-0.4 1,-0.2 -1,-0.2 0.794 109.6 54.3 -72.3 -29.5 41.8 -13.2 41.2 873 272 C A H >< S+ 0 0 0 -4,-1.7 3,-0.9 -5,-0.2 -2,-0.2 0.850 93.7 74.5 -69.0 -35.2 44.3 -11.7 43.6 874 273 C A G >< S+ 0 0 56 -4,-1.7 3,-1.6 1,-0.2 4,-0.2 0.891 95.9 42.7 -47.2 -60.5 46.2 -9.9 40.7 875 274 C P G 3 S+ 0 0 87 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.698 117.9 48.2 -64.5 -18.6 43.7 -7.1 39.9 876 275 C L G X S+ 0 0 18 -3,-0.9 3,-1.6 -4,-0.4 6,-1.1 0.188 75.3 111.1-105.9 15.7 43.1 -6.4 43.6 877 276 C A T < + 0 0 37 -3,-1.6 -1,-0.2 1,-0.3 -3,-0.1 0.764 69.5 63.4 -62.3 -29.0 46.8 -6.3 44.7 878 277 C K T 3 S+ 0 0 175 -3,-0.3 2,-0.3 -4,-0.2 -1,-0.3 0.438 103.7 54.5 -76.7 -1.5 46.7 -2.5 45.5 879 278 C N S <> S- 0 0 7 -3,-1.6 4,-1.7 1,-0.0 5,-0.2 -0.851 93.1-101.7-133.0 167.7 44.1 -3.0 48.3 880 279 C G H > S+ 0 0 49 30,-0.4 4,-1.2 -2,-0.3 5,-0.1 0.786 115.1 58.2 -57.7 -31.3 43.6 -4.9 51.5 881 280 C Y H > S+ 0 0 9 31,-0.3 4,-2.0 2,-0.2 3,-0.4 0.957 107.9 41.8 -69.7 -51.5 41.3 -7.4 49.8 882 281 C G H > S+ 0 0 0 -6,-1.1 4,-2.1 1,-0.2 -5,-0.2 0.842 112.7 55.8 -64.9 -32.0 43.7 -8.7 47.1 883 282 C Q H X S+ 0 0 110 -4,-1.7 4,-1.8 -7,-0.5 -1,-0.2 0.788 106.8 51.7 -70.1 -28.2 46.5 -8.8 49.7 884 283 C Y H X S+ 0 0 8 -4,-1.2 4,-1.5 -3,-0.4 -2,-0.2 0.920 108.8 48.4 -69.7 -47.0 44.2 -11.0 51.8 885 284 C L H X S+ 0 0 0 -4,-2.0 4,-0.5 1,-0.2 -2,-0.2 0.884 110.7 52.9 -61.9 -37.8 43.6 -13.4 48.9 886 285 C K H >< S+ 0 0 89 -4,-2.1 3,-1.4 1,-0.2 4,-0.4 0.938 106.4 51.9 -62.3 -46.7 47.4 -13.5 48.3 887 286 C R H >X S+ 0 0 92 -4,-1.8 4,-2.2 1,-0.3 3,-1.2 0.807 99.4 66.1 -58.4 -32.8 48.1 -14.4 51.9 888 287 C L H 3< S+ 0 0 2 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.713 92.1 62.2 -61.0 -26.8 45.6 -17.3 51.6 889 288 C L T << S+ 0 0 41 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.690 116.9 26.8 -74.5 -20.0 47.9 -19.0 49.1 890 289 C T T <4 S+ 0 0 125 -3,-1.2 2,-0.4 -4,-0.4 -2,-0.2 0.674 104.9 81.4-114.2 -25.7 50.8 -19.4 51.7 891 290 C E < - 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0 0 44 -5,-0.3 -1,-0.3 -6,-0.3 2,-0.3 -0.948 67.8-124.4-125.5 149.3 16.8 16.4 63.0 1144 249 D K - 0 0 43 -2,-0.3 2,-0.5 -3,-0.1 3,-0.3 -0.649 8.2-136.6 -96.6 150.0 18.9 15.4 60.0 1145 250 D V S S+ 0 0 20 -2,-0.3 -136,-0.0 1,-0.2 -7,-0.0 -0.911 87.2 1.6 -97.4 129.8 22.4 16.3 59.0 1146 251 D A S S+ 0 0 13 -2,-0.5 -1,-0.2 1,-0.2 -210,-0.1 0.901 74.6 159.4 61.8 47.1 22.8 17.2 55.3 1147 252 D C > - 0 0 1 -3,-0.3 4,-2.2 1,-0.1 3,-0.3 -0.889 26.1-160.4 -93.0 104.9 19.3 16.7 54.1 1148 253 D P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.836 86.6 57.0 -63.6 -30.3 19.4 18.8 50.9 1149 254 D E H > S+ 0 0 7 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.922 109.9 46.3 -63.7 -42.3 15.6 19.2 50.6 1150 255 D E H > S+ 0 0 18 -3,-0.3 4,-2.7 2,-0.2 5,-0.2 0.941 112.9 47.7 -63.6 -48.9 15.6 20.8 54.1 1151 256 D I H X S+ 0 0 16 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.897 112.5 49.6 -64.0 -39.4 18.6 23.1 53.4 1152 257 D A H <>S+ 0 0 0 -4,-2.6 5,-2.8 -5,-0.2 6,-1.0 0.917 111.9 49.1 -61.3 -44.6 17.0 24.2 50.1 1153 258 D Y H ><5S+ 0 0 54 -4,-2.2 3,-0.9 -5,-0.2 -2,-0.2 0.896 112.4 46.9 -62.1 -43.3 13.7 24.9 51.8 1154 259 D R H 3<5S+ 0 0 91 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.763 110.4 53.2 -71.9 -26.0 15.4 26.9 54.6 1155 260 D Q T 3<5S- 0 0 43 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.467 113.9-120.9 -82.3 -4.1 17.4 28.8 52.0 1156 261 D K T < 5S+ 0 0 175 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.742 79.5 124.3 68.5 24.5 14.1 29.7 50.2 1157 262 D W S - 0 0 94 -2,-0.3 4,-2.1 -3,-0.1 3,-0.3 -0.439 33.7 -89.9-103.8 179.4 8.8 26.6 48.7 1160 265 D A H > S+ 0 0 46 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.857 123.1 53.8 -57.5 -42.7 6.3 24.7 50.8 1161 266 D A H > S+ 0 0 52 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.864 111.1 46.7 -62.7 -36.7 4.4 23.3 47.8 1162 267 D Q H > S+ 0 0 10 -3,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.857 110.7 50.8 -75.3 -37.6 7.6 21.9 46.3 1163 268 D L H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.913 109.8 51.5 -62.4 -42.4 8.8 20.3 49.7 1164 269 D E H X S+ 0 0 117 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.846 110.1 50.1 -61.9 -34.1 5.3 18.7 50.0 1165 270 D K H < S+ 0 0 138 -4,-1.2 -2,-0.2 2,-0.2 -1,-0.2 0.882 111.6 47.0 -69.3 -42.1 5.8 17.3 46.4 1166 271 D L H X S+ 0 0 21 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.817 111.8 51.9 -68.3 -33.6 9.3 16.0 47.3 1167 272 D A H >< S+ 0 0 0 -4,-2.3 3,-0.9 -5,-0.2 4,-0.2 0.880 94.6 75.6 -68.9 -39.3 7.9 14.4 50.5 1168 273 D A G >< S+ 0 0 52 -4,-1.6 3,-2.0 1,-0.3 4,-0.2 0.862 95.2 42.4 -42.5 -62.1 5.0 12.7 48.6 1169 274 D P G 34 S+ 0 0 93 0, 0.0 3,-0.3 0, 0.0 -1,-0.3 0.777 118.2 47.7 -63.8 -23.8 6.9 9.7 47.0 1170 275 D L G X< S+ 0 0 16 -3,-0.9 3,-2.0 -4,-0.5 6,-1.0 0.249 78.8 116.5 -95.1 12.2 9.0 9.1 50.1 1171 276 D A T < + 0 0 33 -3,-2.0 -1,-0.2 1,-0.3 -3,-0.1 0.720 66.7 58.6 -56.1 -29.2 5.8 9.3 52.3 1172 277 D K T 3 S+ 0 0 166 -3,-0.3 2,-0.3 -4,-0.2 -1,-0.3 0.305 102.3 58.7 -93.5 9.6 6.1 5.6 53.5 1173 278 D N S <> S- 0 0 9 -3,-2.0 4,-2.0 -558,-0.0 3,-0.3 -0.877 93.6-101.8-128.4 168.7 9.5 6.0 55.1 1174 279 D G H > S+ 0 0 46 -558,-0.3 4,-1.8 -2,-0.3 5,-0.1 0.736 115.7 59.1 -58.5 -28.3 11.1 8.1 57.8 1175 280 D Y H > S+ 0 0 6 -557,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.944 109.1 42.0 -69.9 -48.3 12.8 10.5 55.4 1176 281 D G H > S+ 0 0 0 -6,-1.0 4,-2.0 -3,-0.3 -5,-0.2 0.862 113.0 54.0 -64.5 -38.1 9.5 11.6 53.7 1177 282 D Q H X S+ 0 0 113 -4,-2.0 4,-2.4 -7,-0.4 -1,-0.2 0.876 108.6 51.0 -64.0 -36.8 7.8 11.8 57.1 1178 283 D Y H X S+ 0 0 9 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.931 108.2 49.7 -64.5 -47.9 10.7 14.1 58.1 1179 284 D L H < S+ 0 0 0 -4,-2.2 4,-0.5 1,-0.2 -2,-0.2 0.883 111.7 51.2 -57.1 -37.5 10.3 16.4 55.1 1180 285 D K H >< S+ 0 0 89 -4,-2.0 3,-1.7 1,-0.2 4,-0.4 0.938 106.5 51.9 -66.7 -47.1 6.5 16.5 55.9 1181 286 D R H >X S+ 0 0 93 -4,-2.4 4,-2.6 1,-0.3 3,-1.5 0.845 98.5 67.7 -57.7 -34.7 7.1 17.5 59.5 1182 287 D L T 3< S+ 0 0 7 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.728 91.3 63.5 -54.4 -27.6 9.3 20.3 58.2 1183 288 D L T <4 S+ 0 0 44 -3,-1.7 -1,-0.3 -4,-0.5 -2,-0.2 0.739 118.1 21.2 -68.7 -27.1 6.2 21.9 56.7 1184 289 D T T <4 S+ 0 0 121 -3,-1.5 2,-0.2 -4,-0.4 -2,-0.2 0.740 103.9 85.3-115.2 -35.1 4.6 22.5 60.2 1185 290 D E < - 0 0 85 -4,-2.6 2,-0.6 1,-0.1 0, 0.0 -0.479 66.5-135.9 -79.1 139.9 7.3 22.4 62.9 1186 291 D T - 0 0 95 -2,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.855 23.4-173.7 -87.6 120.3 9.3 25.5 63.8 1187 292 D V 0 0 32 -2,-0.6 -2,-0.0 -5,-0.1 -5,-0.0 -0.977 360.0 360.0-118.3 120.9 13.0 24.5 64.2 1188 293 D Y 0 0 268 -2,-0.5 -1,-0.1 0, 0.0 -2,-0.0 0.614 360.0 360.0 -85.6 360.0 15.4 27.2 65.5