==== 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 01-FEB-13 3ZLK . COMPND 2 MOLECULE: GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; . AUTHOR M.S.ALPHEY,L.PIRRIE,L.S.TORRIE,M.GARDINER,A.SARKAR,R.BRENK, . 1175 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50859.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 810 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 9.6 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 . 95 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 151 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 304 25.9 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 7 3 3 3 10 6 8 1 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 1 8 7 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 5 5 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 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 0 197 0, 0.0 2,-0.3 0, 0.0 959,-0.1 0.000 360.0 360.0 360.0 139.0 13.4 26.2 36.9 2 -8 A H - 0 0 139 960,-0.1 2,-0.5 954,-0.0 960,-0.1 -0.692 360.0-138.0-101.1 159.1 15.9 24.5 34.6 3 -7 A H - 0 0 98 -2,-0.3 954,-0.1 1,-0.2 960,-0.0 -0.980 5.7-157.8-124.9 121.9 19.0 26.2 33.3 4 -6 A H 0 0 198 -2,-0.5 -1,-0.2 1,-0.2 0, 0.0 0.972 360.0 360.0 -63.0 -63.7 20.1 25.8 29.7 5 -5 A H 0 0 140 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 -0.153 360.0 360.0 63.9 360.0 23.8 26.5 29.7 6 ! 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 7 2 A K 0 0 136 0, 0.0 100,-0.0 0, 0.0 46,-0.0 0.000 360.0 360.0 360.0 -84.8 26.5 14.9 24.1 8 3 A R - 0 0 16 123,-0.1 47,-0.4 99,-0.1 46,-0.3 -0.212 360.0-139.3 -68.2 137.4 24.5 12.2 22.4 9 4 A K E -a 109 0A 11 99,-2.1 101,-1.6 44,-0.1 2,-0.3 -0.707 12.7-140.9 -96.3 141.6 23.9 8.8 24.2 10 5 A G E -ab 110 56A 0 45,-3.2 47,-2.8 -2,-0.3 2,-0.4 -0.773 11.9-168.9-104.7 147.8 24.0 5.4 22.4 11 6 A I E -ab 111 57A 0 99,-2.2 101,-2.5 -2,-0.3 2,-0.5 -1.000 4.3-163.7-129.3 132.3 21.9 2.3 22.8 12 7 A I E -ab 112 58A 0 45,-3.1 47,-2.9 -2,-0.4 2,-0.8 -0.972 11.2-151.2-111.6 119.7 22.6 -1.1 21.3 13 8 A L E +ab 113 59A 13 99,-2.0 101,-2.8 -2,-0.5 102,-0.3 -0.830 29.2 158.6 -91.8 112.4 19.6 -3.5 21.3 14 9 A A E + b 0 60A 0 45,-3.3 47,-0.5 -2,-0.8 2,-0.2 -0.407 12.3 143.5-132.2 53.2 21.1 -7.0 21.5 15 10 A G - 0 0 19 45,-0.3 3,-0.4 1,-0.2 45,-0.1 -0.115 60.2-111.9 -92.5 36.9 18.2 -9.1 22.8 16 11 A G - 0 0 18 -2,-0.2 -1,-0.2 1,-0.2 13,-0.1 -0.396 33.1 -88.8 74.9-147.8 18.8 -12.3 20.8 17 12 A S > - 0 0 32 1,-0.4 3,-1.4 8,-0.1 4,-0.3 0.062 46.1-118.4-157.3 34.3 16.4 -13.5 18.1 18 13 A G T 3 S- 0 0 54 -3,-0.4 -1,-0.4 1,-0.2 3,-0.2 -0.323 71.6 -42.0 54.8-138.3 13.7 -15.7 19.7 19 14 A T T > S+ 0 0 80 1,-0.1 3,-1.2 2,-0.1 -1,-0.2 0.290 108.8 108.3-101.6 8.5 13.7 -19.3 18.2 20 15 A R T < S+ 0 0 140 -3,-1.4 558,-0.3 1,-0.3 -1,-0.1 0.840 87.3 31.0 -55.6 -45.4 14.3 -18.1 14.6 21 16 A L T >> S+ 0 0 5 -4,-0.3 4,-1.0 -3,-0.2 3,-0.8 0.210 97.7 162.8-104.7 16.0 17.9 -19.3 14.3 22 17 A H T <4 + 0 0 38 -3,-1.2 557,-0.3 1,-0.3 310,-0.1 -0.590 54.7 31.2 -69.0 138.2 17.5 -22.2 16.7 23 18 A P T >4 S+ 0 0 2 0, 0.0 3,-1.7 0, 0.0 4,-0.4 -0.968 120.5 52.9 -93.8 -6.7 19.3 -24.6 17.0 24 19 A A T <4 S+ 0 0 1 307,-0.9 3,-0.4 -3,-0.8 -2,-0.2 0.847 118.3 39.8 -50.0 -39.9 22.4 -22.6 16.1 25 20 A T T 3< S+ 0 0 8 -4,-1.0 -1,-0.3 1,-0.2 3,-0.2 0.245 82.2 103.4-102.2 13.1 21.5 -20.0 18.7 26 21 A L S < S+ 0 0 71 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.1 0.884 90.1 38.0 -58.1 -38.4 20.3 -22.3 21.5 27 22 A A S S+ 0 0 4 -4,-0.4 2,-0.3 -3,-0.4 -1,-0.2 0.637 126.2 16.3 -92.2 -16.4 23.6 -21.9 23.5 28 23 A I S S- 0 0 4 -3,-0.2 -1,-0.2 -4,-0.1 2,-0.1 -0.995 81.8 -91.7-156.8 152.7 24.3 -18.1 22.8 29 24 A S >> - 0 0 10 -2,-0.3 3,-1.8 1,-0.1 4,-0.5 -0.365 34.6-123.0 -66.7 141.4 22.8 -14.9 21.6 30 25 A K G >4 S+ 0 0 6 1,-0.3 3,-1.9 2,-0.2 10,-0.3 0.882 110.5 62.1 -46.7 -43.7 23.0 -14.1 17.9 31 26 A Q G 34 S+ 0 0 5 1,-0.3 10,-1.8 9,-0.1 -1,-0.3 0.591 101.7 52.5 -73.9 -5.1 24.8 -10.8 18.7 32 27 A L G <4 S+ 0 0 3 -3,-1.8 -1,-0.3 8,-0.2 -2,-0.2 0.545 83.7 105.5 -98.5 -11.0 27.6 -12.8 20.3 33 28 A L S << S- 0 0 11 -3,-1.9 7,-2.2 -4,-0.5 2,-0.2 -0.412 79.1-113.5 -62.9 140.2 28.2 -15.0 17.3 34 29 A P E -J 39 0B 37 0, 0.0 2,-0.6 0, 0.0 207,-0.1 -0.537 13.5-148.0 -77.7 148.3 31.3 -13.9 15.5 35 30 A V E > S-J 38 0B 5 3,-2.6 3,-1.1 -2,-0.2 2,-0.9 -0.978 74.9 -52.5-106.7 106.5 31.2 -12.4 12.0 36 31 A Y T 3 S- 0 0 30 -2,-0.6 205,-0.1 1,-0.2 206,-0.1 -0.482 130.1 -1.4 59.6 -95.8 34.6 -13.7 10.7 37 32 A D T 3 S+ 0 0 1 -2,-0.9 281,-0.7 204,-0.1 -1,-0.2 0.327 125.9 41.5-111.0 3.6 37.2 -12.7 13.4 38 33 A K E < S-J 35 0B 0 -3,-1.1 -3,-2.6 279,-0.2 280,-0.1 -0.994 90.3 -79.2-151.8 156.7 35.2 -10.8 16.0 39 34 A P E > -J 34 0B 1 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.221 42.1-121.6 -57.9 144.3 31.9 -10.8 17.9 40 35 A M T > S+ 0 0 0 -7,-2.2 3,-1.5 1,-0.3 -8,-0.2 0.860 110.3 63.3 -56.4 -38.1 28.9 -9.5 15.9 41 36 A I T 3> S+ 0 0 0 -10,-1.8 4,-2.0 1,-0.3 -1,-0.3 0.703 86.5 73.2 -64.8 -21.7 28.3 -6.7 18.5 42 37 A Y H <> S+ 0 0 5 -3,-1.8 4,-2.7 2,-0.2 -1,-0.3 0.856 93.1 57.1 -54.9 -36.8 31.7 -5.2 17.7 43 38 A Y H <> S+ 0 0 3 -3,-1.5 4,-1.5 -4,-0.5 -2,-0.2 0.982 111.4 36.5 -65.8 -57.8 30.3 -3.9 14.4 44 39 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.858 118.1 52.8 -63.5 -33.4 27.3 -1.9 15.7 45 40 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.952 108.3 49.8 -64.0 -46.4 29.4 -0.8 18.7 46 41 A S H X S+ 0 0 5 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.813 107.5 57.3 -61.1 -27.7 32.1 0.4 16.3 47 42 A T H X S+ 0 0 8 -4,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.932 106.9 45.4 -71.0 -46.5 29.4 2.3 14.4 48 43 A L H <>S+ 0 0 1 -4,-2.1 5,-2.3 2,-0.2 -2,-0.2 0.911 113.0 52.4 -58.3 -42.4 28.3 4.3 17.5 49 44 A M H ><5S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.890 106.2 52.6 -63.1 -40.2 32.0 5.0 18.2 50 45 A L H 3<5S+ 0 0 39 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.847 103.5 58.6 -61.3 -34.9 32.4 6.2 14.6 51 46 A A T 3<5S- 0 0 14 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.475 124.1-107.4 -72.7 -3.5 29.5 8.5 15.3 52 47 A G T < 5S+ 0 0 41 -3,-1.7 2,-0.5 1,-0.3 -3,-0.2 0.497 71.2 146.5 90.0 8.8 31.5 10.0 18.2 53 48 A I < + 0 0 4 -5,-2.3 -1,-0.3 -6,-0.2 -44,-0.1 -0.667 16.8 165.1 -90.8 120.8 29.3 8.4 20.9 54 49 A R + 0 0 111 -2,-0.5 27,-2.9 -46,-0.3 2,-0.6 0.598 59.9 71.6-108.7 -18.5 31.2 7.4 24.1 55 50 A E E + c 0 81A 50 -47,-0.4 -45,-3.2 25,-0.2 2,-0.4 -0.918 67.3 170.5-109.4 110.9 28.2 6.7 26.5 56 51 A I E -bc 10 82A 0 25,-2.5 27,-2.6 -2,-0.6 2,-0.5 -0.967 28.2-152.8-137.4 132.0 26.5 3.5 25.5 57 52 A L E -bc 11 83A 7 -47,-2.8 -45,-3.1 -2,-0.4 2,-0.6 -0.901 11.6-155.7-104.0 123.1 23.8 1.2 26.9 58 53 A I E -bc 12 84A 0 25,-2.9 27,-2.3 -2,-0.5 2,-0.5 -0.904 8.9-163.8 -98.6 118.2 23.8 -2.4 25.9 59 54 A I E +bc 13 85A 0 -47,-2.9 -45,-3.3 -2,-0.6 2,-0.3 -0.909 25.2 145.6-102.3 122.0 20.4 -4.0 26.2 60 55 A S E -bc 14 86A 0 25,-2.1 27,-2.2 -2,-0.5 -45,-0.3 -0.843 50.7 -70.0-142.1 179.4 20.4 -7.8 26.2 61 56 A T > - 0 0 20 -47,-0.5 4,-1.3 -2,-0.3 3,-0.2 -0.319 43.8-115.0 -65.6 156.8 18.5 -10.8 27.7 62 57 A P T >4 S+ 0 0 7 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.951 115.5 57.3 -53.1 -47.0 18.9 -11.6 31.4 63 58 A Q T 34 S+ 0 0 120 1,-0.2 4,-0.2 2,-0.1 609,-0.0 0.824 115.8 30.8 -52.9 -43.8 20.6 -14.9 30.4 64 59 A D T 3> S+ 0 0 5 -3,-0.2 4,-1.9 1,-0.1 3,-0.5 0.512 86.9 96.8-107.0 -2.1 23.4 -13.3 28.3 65 60 A T H S+ 0 0 12 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.871 105.6 51.3 -57.5 -40.5 27.1 -11.4 31.9 67 62 A R H > S+ 0 0 5 -3,-0.5 4,-2.1 2,-0.2 -2,-0.2 0.904 111.1 48.3 -62.3 -42.0 28.7 -12.7 28.7 68 63 A F H X S+ 0 0 0 -4,-1.9 4,-3.0 1,-0.2 5,-0.4 0.934 112.1 50.2 -61.2 -43.6 28.4 -9.2 27.1 69 64 A Q H X S+ 0 0 19 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.849 109.7 50.0 -63.0 -36.9 29.9 -7.7 30.3 70 65 A Q H < S+ 0 0 86 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.881 116.8 42.3 -68.4 -40.9 32.8 -10.1 30.2 71 66 A L H < S+ 0 0 11 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.913 131.7 20.0 -66.5 -47.0 33.5 -9.2 26.6 72 67 A L H >< S- 0 0 9 -4,-3.0 3,-1.1 1,-0.2 -3,-0.2 0.654 82.3-172.0-108.8 -22.9 33.0 -5.5 26.8 73 68 A G T 3< - 0 0 31 -4,-2.2 -1,-0.2 -5,-0.4 -2,-0.1 -0.226 63.7 -39.4 60.6-147.2 33.4 -4.5 30.5 74 69 A D T 3 S- 0 0 41 7,-0.1 8,-3.1 6,-0.0 -1,-0.2 0.416 80.9-111.8 -94.9 0.5 32.6 -1.0 31.5 75 70 A G S X >S+ 0 0 2 -3,-1.1 5,-2.4 6,-0.3 3,-2.3 0.226 84.9 120.6 93.1 -12.2 34.2 0.4 28.3 76 71 A S G > 5 + 0 0 51 1,-0.3 3,-1.3 3,-0.2 -3,-0.1 0.813 65.9 63.3 -60.4 -33.8 37.1 2.1 30.2 77 72 A N G 3 5S+ 0 0 93 1,-0.2 -1,-0.3 -5,-0.2 199,-0.1 0.734 113.2 36.4 -56.1 -25.5 39.7 0.1 28.2 78 73 A W G < 5S- 0 0 12 -3,-2.3 -1,-0.2 2,-0.1 -2,-0.2 0.111 120.6 -99.3-119.0 18.1 38.4 1.8 25.0 79 74 A G T < 5S+ 0 0 16 -3,-1.3 2,-0.2 1,-0.3 -3,-0.2 0.781 88.4 113.5 69.1 27.2 37.7 5.3 26.3 80 75 A L < - 0 0 5 -5,-2.4 2,-0.4 -25,-0.0 -1,-0.3 -0.714 63.7-132.5-116.5 170.8 33.9 4.6 26.6 81 76 A D E -c 55 0A 6 -27,-2.9 -25,-2.5 -2,-0.2 2,-0.5 -0.962 26.5-169.2-123.1 116.5 31.4 4.2 29.4 82 77 A L E -c 56 0A 2 -8,-3.1 2,-0.3 -2,-0.4 -25,-0.2 -0.893 6.0-178.4-109.2 127.7 29.2 1.1 28.9 83 78 A Q E -c 57 0A 34 -27,-2.6 -25,-2.9 -2,-0.5 2,-0.3 -0.834 14.3-141.7-117.8 159.4 26.1 0.5 30.9 84 79 A Y E +c 58 0A 20 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.914 18.0 175.1-125.4 145.5 23.9 -2.6 30.8 85 80 A A E -c 59 0A 16 -27,-2.3 -25,-2.1 -2,-0.3 2,-0.3 -0.972 23.1-127.8-141.0 157.9 20.1 -3.3 30.9 86 81 A V E -c 60 0A 6 563,-0.4 -25,-0.2 -2,-0.3 3,-0.1 -0.727 2.1-152.4-103.8 150.3 18.0 -6.4 30.5 87 82 A Q - 0 0 13 -27,-2.2 9,-0.0 -2,-0.3 -2,-0.0 -0.910 10.3-171.1-117.6 100.8 15.0 -7.0 28.3 88 83 A P S S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 585,-0.0 0.859 75.3 21.2 -59.8 -36.9 13.0 -9.7 30.1 89 84 A S S S- 0 0 57 -3,-0.1 2,-2.2 3,-0.1 3,-0.1 -0.996 83.9-116.2-136.7 136.6 10.7 -10.2 27.1 90 85 A P + 0 0 93 0, 0.0 3,-0.1 0, 0.0 -29,-0.0 -0.420 50.2 154.7 -73.9 75.5 11.2 -9.3 23.4 91 86 A D - 0 0 57 -2,-2.2 111,-2.8 1,-0.3 3,-0.1 0.339 59.3 -77.6 -89.7 5.9 8.4 -6.7 23.2 92 87 A G > - 0 0 8 109,-0.3 3,-1.0 1,-0.1 -1,-0.3 -0.308 43.7 -75.1 119.0 165.4 10.0 -4.8 20.2 93 88 A L G > S+ 0 0 47 1,-0.2 3,-1.8 2,-0.2 4,-0.2 0.819 118.4 60.7 -65.8 -37.9 12.7 -2.3 19.2 94 89 A A G > S+ 0 0 0 108,-2.1 3,-1.4 1,-0.3 4,-0.5 0.693 86.4 78.1 -68.8 -17.6 11.0 0.9 20.6 95 90 A Q G X> S+ 0 0 31 -3,-1.0 4,-2.7 107,-0.4 3,-0.6 0.685 73.4 80.7 -59.2 -19.6 11.1 -0.6 24.1 96 91 A A H <> S+ 0 0 0 -3,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.841 88.7 54.4 -57.8 -31.7 14.7 0.4 24.2 97 92 A F H <4 S+ 0 0 0 -3,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.805 110.3 43.0 -76.7 -29.8 13.6 3.9 25.1 98 93 A L H X4 S+ 0 0 64 -3,-0.6 3,-1.2 -4,-0.5 4,-0.3 0.908 117.9 45.4 -78.6 -46.8 11.5 2.9 28.1 99 94 A I H 3< S+ 0 0 43 -4,-2.7 3,-0.4 1,-0.2 4,-0.3 0.922 122.0 40.3 -57.0 -42.1 14.2 0.4 29.3 100 95 A G T 3X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.3 -1,-0.2 0.246 81.9 110.7 -94.3 14.7 16.8 3.2 28.6 101 96 A E H <> S+ 0 0 76 -3,-1.2 4,-1.9 1,-0.2 -1,-0.2 0.906 83.3 41.4 -56.8 -47.2 14.7 6.1 30.0 102 97 A S H 4 S+ 0 0 74 -3,-0.4 -1,-0.2 -4,-0.3 -2,-0.1 0.894 115.3 52.7 -69.2 -36.6 16.9 6.7 33.0 103 98 A F H 4 S+ 0 0 12 -4,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.914 110.7 47.0 -61.6 -43.3 20.0 6.1 30.9 104 99 A I H >< S+ 0 0 4 -4,-2.9 3,-1.9 -7,-0.2 -2,-0.2 0.889 79.4 165.5 -71.8 -40.1 19.0 8.7 28.3 105 100 A G T 3< S- 0 0 53 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.1 -0.372 72.4 -28.2 61.4-133.9 18.0 11.4 30.8 106 101 A N T 3 S+ 0 0 134 -2,-0.0 -1,-0.2 2,-0.0 79,-0.1 0.116 112.0 111.0 -99.3 18.2 17.6 14.8 29.0 107 102 A D S < S- 0 0 48 -3,-1.9 -99,-0.1 1,-0.1 2,-0.1 -0.393 73.5-102.0 -92.3 167.9 20.1 14.0 26.2 108 103 A L - 0 0 11 -2,-0.1 -99,-2.1 77,-0.1 2,-0.3 -0.345 46.9-158.8 -70.0 165.4 19.9 13.3 22.5 109 104 A S E -aD 9 183A 0 74,-2.9 74,-3.0 -101,-0.2 2,-0.3 -0.930 20.7-155.6-147.5 170.4 20.2 9.6 21.6 110 105 A A E -aD 10 182A 0 -101,-1.6 -99,-2.2 -2,-0.3 2,-0.4 -0.976 10.7-156.5-147.9 137.2 21.0 7.0 18.9 111 106 A L E -aD 11 181A 0 70,-3.1 70,-2.8 -2,-0.3 2,-0.4 -0.960 10.8-179.6-116.0 133.4 19.8 3.5 18.6 112 107 A V E -aD 12 180A 0 -101,-2.5 -99,-2.0 -2,-0.4 2,-0.4 -0.994 30.5-119.1-128.3 143.1 21.5 0.7 16.7 113 108 A L E > -a 13 0A 32 66,-2.3 3,-1.7 -2,-0.4 -99,-0.2 -0.627 21.9-134.8 -73.5 131.5 20.5 -2.9 16.2 114 109 A G T 3 S+ 0 0 0 -101,-2.8 -71,-0.2 -2,-0.4 -69,-0.1 0.513 103.4 51.0 -67.3 -6.8 23.2 -5.2 17.7 115 110 A D T 3 S+ 0 0 29 -102,-0.3 2,-0.5 -72,-0.1 -1,-0.3 0.189 84.5 107.9-111.3 14.4 23.1 -7.4 14.6 116 111 A N < - 0 0 10 -3,-1.7 2,-0.4 63,-0.2 114,-0.1 -0.831 47.7-167.4-100.6 124.0 23.5 -4.7 11.9 117 112 A L E -K 229 0C 1 112,-0.8 112,-2.0 -2,-0.5 2,-0.3 -0.921 5.9-176.8-112.8 133.9 26.8 -4.4 10.0 118 113 A Y E +K 228 0C 11 -2,-0.4 2,-0.3 110,-0.2 110,-0.2 -0.937 4.8 175.2-126.6 152.3 27.8 -1.4 7.9 119 114 A Y E +K 227 0C 71 108,-1.4 108,-3.1 -2,-0.3 2,-0.2 -0.968 20.7 103.1-153.6 139.1 30.8 -0.7 5.7 120 115 A G > - 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0 0 96 -2,-0.3 4,-2.6 -3,-0.1 3,-0.4 -0.530 33.6 -93.2-106.0 173.8 42.9 -24.0 43.0 857 265 C A H > S+ 0 0 45 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.859 124.5 53.2 -52.2 -40.1 45.9 -22.0 44.3 858 266 C A H > S+ 0 0 48 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.897 110.6 45.9 -63.4 -43.2 46.7 -20.7 40.8 859 267 C Q H > S+ 0 0 43 -3,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.899 110.9 52.7 -68.8 -40.1 43.1 -19.5 40.3 860 268 C L H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.859 108.2 52.0 -60.7 -36.8 43.1 -17.8 43.7 861 269 C E H X S+ 0 0 107 -4,-1.9 4,-1.9 -5,-0.2 -1,-0.2 0.882 106.3 52.9 -67.0 -40.8 46.3 -16.0 42.8 862 270 C K H < S+ 0 0 134 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.902 111.9 46.5 -58.3 -42.4 44.8 -14.7 39.6 863 271 C L H X S+ 0 0 22 -4,-2.0 4,-0.6 1,-0.2 -2,-0.2 0.820 109.7 53.9 -71.1 -33.6 41.9 -13.3 41.6 864 272 C A H >< S+ 0 0 4 -4,-1.8 3,-0.7 -5,-0.2 4,-0.3 0.880 95.3 73.5 -64.1 -37.7 44.3 -11.8 44.2 865 273 C A G >< S+ 0 0 62 -4,-1.9 3,-2.4 1,-0.2 4,-0.2 0.888 94.1 44.4 -48.3 -63.5 46.2 -9.9 41.5 866 274 C P G 34 S+ 0 0 88 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 0.791 118.5 46.2 -56.0 -28.9 43.7 -7.1 40.5 867 275 C L G X< S+ 0 0 18 -3,-0.7 3,-2.2 -4,-0.6 6,-1.1 0.295 77.9 111.2 -96.4 9.2 43.0 -6.4 44.2 868 276 C A T < + 0 0 55 -3,-2.4 -1,-0.2 -4,-0.3 -3,-0.1 0.758 68.8 64.4 -53.9 -31.6 46.7 -6.5 45.3 869 277 C K T 3 S+ 0 0 168 -3,-0.4 -1,-0.3 -4,-0.2 2,-0.2 0.533 103.6 52.2 -72.9 -10.0 46.6 -2.7 46.0 870 278 C N S <> S- 0 0 9 -3,-2.2 4,-2.1 30,-0.1 3,-0.2 -0.789 93.7-102.0-125.1 171.6 44.1 -3.2 48.9 871 279 C G H > S+ 0 0 44 30,-0.3 4,-1.9 -2,-0.2 5,-0.1 0.713 115.4 59.6 -63.3 -25.1 43.7 -5.3 52.0 872 280 C Y H > S+ 0 0 7 31,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.941 109.7 40.6 -72.2 -48.3 41.2 -7.7 50.4 873 281 C G H > S+ 0 0 0 -6,-1.1 4,-2.1 2,-0.2 -5,-0.3 0.881 113.9 54.1 -65.4 -39.6 43.7 -8.8 47.7 874 282 C Q H X S+ 0 0 111 -4,-2.1 4,-2.2 -7,-0.5 -2,-0.2 0.895 108.0 52.1 -61.5 -38.8 46.5 -8.9 50.2 875 283 C Y H X S+ 0 0 8 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.932 108.1 49.1 -62.0 -45.6 44.3 -11.1 52.3 876 284 C L H X S+ 0 0 0 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.885 110.2 52.0 -62.9 -38.5 43.7 -13.6 49.4 877 285 C K H >X S+ 0 0 132 -4,-2.1 3,-1.8 1,-0.2 4,-0.5 0.947 106.1 54.4 -60.1 -49.7 47.4 -13.7 48.7 878 286 C R H >X S+ 0 0 93 -4,-2.2 4,-1.2 1,-0.3 3,-1.1 0.830 98.9 63.4 -55.2 -35.6 48.1 -14.6 52.4 879 287 C L H 3< S+ 0 0 3 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.678 90.3 68.1 -63.1 -23.4 45.7 -17.5 52.1 880 288 C L H << S+ 0 0 36 -3,-1.8 -1,-0.2 -4,-0.5 -2,-0.2 0.831 116.3 21.5 -63.9 -34.4 48.0 -19.2 49.5 881 289 C T H << S+ 0 0 131 -3,-1.1 2,-0.4 -4,-0.5 -2,-0.2 0.397 106.0 88.1-119.4 -0.2 50.7 -19.8 52.1 882 290 C E < - 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0 0 44 -5,-0.4 -1,-0.3 -6,-0.3 2,-0.3 -0.966 66.7-125.2-129.4 148.1 17.0 16.6 63.2 1135 249 D K - 0 0 42 -2,-0.3 2,-0.5 -3,-0.1 3,-0.3 -0.666 7.0-134.5-100.8 149.3 19.0 15.6 60.2 1136 250 D V S S- 0 0 20 -2,-0.3 -209,-0.0 1,-0.2 -136,-0.0 -0.876 87.4 -2.3 -94.5 128.5 22.6 16.4 59.1 1137 251 D A S S+ 0 0 16 -2,-0.5 -1,-0.2 1,-0.2 -210,-0.2 0.907 74.1 162.8 57.2 50.7 23.0 17.4 55.5 1138 252 D C > - 0 0 1 -3,-0.3 4,-2.2 1,-0.2 3,-0.3 -0.899 24.1-160.6 -92.6 103.6 19.4 16.9 54.2 1139 253 D P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.856 87.8 57.7 -58.5 -37.5 19.6 18.9 50.9 1140 254 D E H > S+ 0 0 7 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.920 110.0 45.5 -58.1 -44.6 15.8 19.3 50.8 1141 255 D E H > S+ 0 0 20 -3,-0.3 4,-2.8 2,-0.2 5,-0.2 0.927 112.6 48.4 -63.8 -46.6 15.9 21.0 54.2 1142 256 D I H X S+ 0 0 26 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.922 112.2 49.9 -65.0 -41.1 18.9 23.3 53.4 1143 257 D A H <>S+ 0 0 0 -4,-2.7 5,-3.0 2,-0.2 6,-0.7 0.927 112.7 47.2 -56.0 -50.5 17.2 24.4 50.1 1144 258 D Y H ><5S+ 0 0 56 -4,-2.1 3,-1.1 -5,-0.2 -2,-0.2 0.920 113.3 47.6 -58.5 -48.7 14.0 25.1 51.9 1145 259 D R H 3<5S+ 0 0 95 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.777 111.0 51.1 -67.7 -28.9 15.7 27.1 54.7 1146 260 D Q T 3<5S- 0 0 50 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.488 116.1-118.9 -81.6 -6.0 17.7 29.0 52.1 1147 261 D K T < 5S+ 0 0 182 -3,-1.1 -3,-0.2 -4,-0.4 -2,-0.1 0.820 79.1 125.5 69.9 33.9 14.4 29.8 50.3 1148 262 D W S - 0 0 100 -2,-0.3 4,-2.3 -3,-0.1 3,-0.2 -0.340 34.4 -91.9 -99.3-178.3 9.0 26.8 48.8 1151 265 D A H > S+ 0 0 45 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.847 123.6 55.1 -62.7 -36.3 6.6 24.8 51.1 1152 266 D A H > S+ 0 0 60 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.845 110.6 44.7 -66.6 -37.0 4.6 23.4 48.1 1153 267 D Q H > S+ 0 0 44 -3,-0.2 4,-2.6 2,-0.2 5,-0.2 0.883 111.2 53.1 -73.9 -40.4 7.8 22.0 46.5 1154 268 D L H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.887 108.9 50.6 -61.0 -35.9 9.0 20.6 49.8 1155 269 D E H X S+ 0 0 122 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.905 109.8 50.3 -67.7 -39.9 5.6 18.9 50.1 1156 270 D K H < S+ 0 0 151 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.880 110.7 48.5 -61.1 -42.6 6.0 17.5 46.6 1157 271 D L H X S+ 0 0 21 -4,-2.6 4,-0.5 1,-0.2 -1,-0.2 0.854 109.9 54.0 -66.8 -34.0 9.5 16.2 47.4 1158 272 D A H >< S+ 0 0 6 -4,-1.8 3,-0.9 -5,-0.2 4,-0.2 0.878 93.1 73.7 -67.2 -41.0 8.1 14.6 50.6 1159 273 D A G >< S+ 0 0 57 -4,-1.8 3,-2.0 1,-0.2 4,-0.2 0.874 94.4 45.7 -43.8 -61.2 5.3 12.6 48.9 1160 274 D P G 34 S+ 0 0 87 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.813 119.5 43.1 -59.5 -27.5 7.3 9.8 47.2 1161 275 D L G X< S+ 0 0 13 -3,-0.9 3,-1.9 -4,-0.5 6,-1.1 0.234 80.5 113.3 -96.6 12.1 9.4 9.2 50.5 1162 276 D A T < + 0 0 37 -3,-2.0 -1,-0.2 1,-0.3 -3,-0.1 0.713 67.0 61.8 -63.6 -22.3 6.3 9.5 52.7 1163 277 D K T 3 S+ 0 0 147 -3,-0.3 -1,-0.3 -4,-0.2 2,-0.3 0.393 102.8 56.5 -88.9 2.9 6.4 5.8 53.8 1164 278 D N S <> S- 0 0 10 -3,-1.9 4,-2.0 -558,-0.1 5,-0.2 -0.814 96.6 -99.2-127.0 172.0 9.9 6.1 55.4 1165 279 D G H > S+ 0 0 45 -558,-0.3 4,-1.5 -2,-0.3 5,-0.1 0.717 115.4 59.0 -63.6 -23.6 11.4 8.3 58.1 1166 280 D Y H > S+ 0 0 5 -557,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.953 109.4 39.4 -76.7 -51.8 13.0 10.7 55.6 1167 281 D G H > S+ 0 0 1 -6,-1.1 4,-2.5 2,-0.2 -5,-0.2 0.871 114.3 56.8 -61.7 -36.8 9.9 11.8 53.8 1168 282 D Q H X S+ 0 0 117 -4,-2.0 4,-2.0 -7,-0.5 -2,-0.2 0.883 108.2 48.0 -61.1 -36.2 8.1 11.9 57.2 1169 283 D Y H X S+ 0 0 7 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.929 108.7 52.2 -71.7 -45.0 10.9 14.3 58.4 1170 284 D L H X S+ 0 0 0 -4,-2.5 4,-0.5 1,-0.2 -2,-0.2 0.926 110.8 49.2 -54.5 -43.5 10.5 16.5 55.3 1171 285 D K H >< S+ 0 0 148 -4,-2.5 3,-1.9 1,-0.2 4,-0.4 0.945 107.8 53.2 -63.2 -46.9 6.7 16.7 56.0 1172 286 D R H >X S+ 0 0 90 -4,-2.0 3,-1.9 1,-0.3 4,-1.0 0.893 99.2 65.0 -54.2 -41.6 7.3 17.6 59.6 1173 287 D L H 3< S+ 0 0 3 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.703 90.0 67.2 -54.2 -23.9 9.6 20.5 58.5 1174 288 D L T << S+ 0 0 38 -3,-1.9 -1,-0.3 -4,-0.5 -2,-0.2 0.766 116.2 21.5 -69.5 -27.1 6.5 22.2 56.9 1175 289 D T T <4 S+ 0 0 134 -3,-1.9 2,-0.4 -4,-0.4 -2,-0.2 0.279 104.1 88.7-128.9 8.7 4.8 22.9 60.2 1176 290 D E < - 0 0 83 -4,-1.0 2,-0.6 2,-0.0 0, 0.0 -0.922 65.7-137.7-107.5 137.2 7.6 22.8 62.9 1177 291 D T - 0 0 108 -2,-0.4 2,-0.5 2,-0.0 -3,-0.1 -0.843 23.6-173.4 -86.5 117.8 9.6 25.8 63.9 1178 292 D V 0 0 33 -2,-0.6 -2,-0.0 -5,-0.1 -44,-0.0 -0.970 360.0 360.0-115.1 121.1 13.3 24.7 64.3 1179 293 D Y 0 0 266 -2,-0.5 -1,-0.1 0, 0.0 -2,-0.0 0.617 360.0 360.0 -82.8 360.0 15.7 27.3 65.7