==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE, TRANSFERASE 13-JUN-08 3DG8 . COMPND 2 MOLECULE: BIFUNCTIONAL DIHYDROFOLATE REDUCTASE-THYMIDYLATE . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR T.DASGUPTA,P.CHITNUMSUB,C.MANEERUTTANARUNGROJ, . 1094 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50308.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 754 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 12.9 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 107 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 128 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 241 22.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 1.7 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 2 6 3 4 3 2 2 4 2 1 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 2 0 2 2 0 0 2 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 4 4 2 0 1 3 0 0 2 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 2 0 0 0 0 0 2 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 0 237 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 127.2 48.9 -24.2 56.1 2 2 A M - 0 0 181 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.972 360.0-138.8-170.7 153.4 46.2 -21.9 57.3 3 3 A E - 0 0 108 -2,-0.3 2,-0.4 77,-0.1 3,-0.0 -0.929 32.6-118.7-116.3 141.4 42.8 -20.2 56.6 4 4 A Q >> - 0 0 99 -2,-0.4 4,-2.2 1,-0.1 3,-1.1 -0.683 4.2-141.2 -91.2 130.8 42.1 -16.6 57.5 5 5 A V H 3> S+ 0 0 35 -2,-0.4 4,-2.2 1,-0.3 5,-0.1 0.773 102.4 57.2 -52.0 -32.7 39.4 -15.5 60.0 6 6 A C H 34>S+ 0 0 2 162,-0.3 5,-1.1 2,-0.2 4,-0.4 0.834 109.1 44.0 -72.1 -32.5 38.5 -12.5 57.8 7 7 A D H <45S+ 0 0 65 -3,-1.1 -2,-0.2 3,-0.2 -1,-0.2 0.879 115.6 49.0 -77.6 -38.6 37.8 -14.7 54.7 8 8 A V H <5S+ 0 0 3 -4,-2.2 -2,-0.2 1,-0.2 69,-0.2 0.935 122.8 29.0 -66.6 -50.4 35.8 -17.2 56.8 9 9 A F T <5S- 0 0 1 -4,-2.2 143,-0.3 -5,-0.2 -1,-0.2 0.390 101.3-130.7 -94.5 4.1 33.6 -14.9 58.7 10 10 A D T 5 - 0 0 4 -4,-0.4 142,-2.2 1,-0.2 2,-0.5 0.930 33.0-174.8 45.2 63.8 33.5 -12.2 55.9 11 11 A I E < +a 152 0A 0 -5,-1.1 160,-2.9 158,-0.2 161,-0.5 -0.789 6.5 174.3 -92.0 123.7 34.3 -9.2 58.1 12 12 A Y E -a 153 0A 3 140,-3.6 142,-3.0 -2,-0.5 2,-0.4 -0.824 22.8-138.9-125.1 165.0 34.2 -5.9 56.3 13 13 A A E -ab 154 173A 1 159,-2.0 161,-3.1 -2,-0.3 2,-0.4 -0.955 14.1-170.1-124.8 143.4 34.5 -2.2 57.2 14 14 A I E + b 0 174A 3 140,-1.3 2,-0.3 -2,-0.4 161,-0.2 -0.999 17.6 152.4-134.6 137.3 32.5 0.6 55.8 15 15 A C E - b 0 175A 9 159,-3.0 161,-2.6 -2,-0.4 2,-0.4 -0.960 34.4-137.1-155.8 171.4 33.1 4.3 56.4 16 16 A A E - b 0 176A 14 -2,-0.3 2,-0.4 159,-0.2 161,-0.2 -0.998 23.9-173.3-135.8 128.5 32.7 7.8 55.0 17 17 A C E - b 0 177A 0 159,-3.3 161,-2.9 -2,-0.4 23,-0.2 -0.985 7.4-166.1-132.6 135.1 35.6 10.4 55.2 18 18 A C E -C 39 0A 0 21,-1.6 21,-2.4 -2,-0.4 20,-1.7 -0.420 40.2 -82.4-101.5-179.1 35.8 14.1 54.4 19 19 A K E -Cb 37 181A 17 161,-2.2 163,-1.6 159,-0.4 2,-0.2 -0.682 48.3-114.4 -87.8 140.8 38.9 16.2 54.0 20 20 A V E - b 0 182A 26 16,-0.9 2,-1.8 -2,-0.3 163,-0.1 -0.533 20.3-115.8 -81.4 140.3 40.5 17.6 57.2 21 21 A E + 0 0 86 161,-1.0 2,-0.9 -2,-0.2 3,-0.1 -0.501 46.8 159.7 -74.1 82.0 40.7 21.2 58.0 22 22 A S - 0 0 45 -2,-1.8 -1,-0.1 1,-0.2 -2,-0.0 -0.673 14.3-177.9-105.7 75.0 44.5 21.8 57.9 23 23 A K > + 0 0 167 -2,-0.9 3,-2.4 2,-0.1 2,-0.6 0.813 58.7 91.8 -40.3 -44.7 44.4 25.6 57.5 24 24 A N T 3 S- 0 0 126 1,-0.3 -2,-0.0 -3,-0.1 -1,-0.0 -0.425 119.0 -14.7 -61.2 108.9 48.2 25.7 57.3 25 25 A E T 3 S+ 0 0 139 -2,-0.6 -1,-0.3 1,-0.1 -2,-0.1 0.866 90.2 152.0 61.5 37.6 48.8 25.4 53.5 26 26 A G S < S+ 0 0 35 -3,-2.4 -2,-0.1 -5,-0.0 -3,-0.1 0.495 70.9 20.6 -76.4 -2.3 45.3 24.3 53.1 27 27 A K S > S+ 0 0 164 -4,-0.2 3,-0.7 2,-0.1 -3,-0.0 0.467 105.1 52.2-119.2 -95.9 45.3 25.7 49.6 28 28 A K T 3 S- 0 0 149 1,-0.2 2,-0.5 0, 0.0 -2,-0.0 0.627 115.3 -3.7 -3.9-100.7 48.3 26.5 47.4 29 29 A N T 3 S+ 0 0 116 2,-0.0 2,-0.4 0, 0.0 -1,-0.2 -0.805 83.9 148.0-119.5 69.1 50.9 23.8 46.7 30 30 A E < - 0 0 58 -3,-0.7 2,-0.3 -2,-0.5 -5,-0.0 -0.920 44.5-125.0-111.9 143.2 49.6 21.1 48.9 31 31 A V - 0 0 123 -2,-0.4 2,-0.3 733,-0.0 732,-0.1 -0.645 23.4-147.8 -87.7 143.9 50.2 17.4 48.0 32 32 A F + 0 0 31 730,-0.3 2,-0.3 -2,-0.3 732,-0.2 -0.823 26.2 149.6-113.7 154.2 47.2 15.1 47.8 33 33 A N > - 0 0 74 -2,-0.3 3,-2.6 730,-0.1 4,-0.3 -0.949 63.2 -78.8-167.1 171.4 46.8 11.4 48.5 34 34 A N G > S+ 0 0 54 1,-0.3 3,-0.8 -2,-0.3 157,-0.0 0.675 123.0 68.4 -57.1 -16.5 44.2 8.9 49.7 35 35 A Y G 3 S+ 0 0 81 1,-0.2 -1,-0.3 155,-0.0 3,-0.1 0.396 76.5 83.6 -84.0 3.6 45.0 10.1 53.2 36 36 A T G < S+ 0 0 16 -3,-2.6 2,-0.9 1,-0.2 -16,-0.9 0.814 85.2 61.3 -72.2 -31.4 43.4 13.4 52.3 37 37 A F E < +C 19 0A 3 -3,-0.8 -18,-0.2 -4,-0.3 -1,-0.2 -0.836 67.8 113.4 -99.0 97.9 40.0 11.8 53.1 38 38 A R E + 0 0 54 -20,-1.7 150,-2.5 -2,-0.9 2,-0.7 0.364 28.1 122.7-146.7 -0.1 40.3 10.9 56.8 39 39 A G E +CD 18 187A 0 -21,-2.4 -21,-1.6 -3,-0.2 148,-0.2 -0.614 25.5 166.8 -76.1 112.3 37.8 13.0 58.8 40 40 A L E - 0 0 20 146,-2.1 2,-0.3 -2,-0.7 147,-0.2 0.897 55.4 -23.6 -90.6 -49.8 35.5 10.6 60.6 41 41 A G E - D 0 186A 6 145,-1.5 144,-2.0 5,-0.2 145,-1.7 -0.965 44.3-138.3-157.5 173.2 33.7 12.7 63.1 42 42 A N B > S-L 45 0B 23 3,-3.1 3,-1.1 -2,-0.3 142,-0.1 -0.961 80.1 -12.9-144.9 121.7 33.6 15.9 65.2 43 43 A K T 3 S- 0 0 146 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.946 128.4 -46.6 54.2 58.2 32.4 16.2 68.8 44 44 A G T 3 S+ 0 0 47 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.493 129.6 61.5 67.4 3.8 30.8 12.8 69.1 45 45 A V B < S-L 42 0B 83 -3,-1.1 -3,-3.1 1,-0.0 -1,-0.2 -0.750 95.6 -56.7-142.5-170.3 29.0 13.1 65.8 46 46 A L - 0 0 85 -5,-0.3 -5,-0.2 -2,-0.2 -6,-0.1 -0.455 35.6-133.3 -76.4 147.2 29.4 13.6 62.1 47 47 A P S S+ 0 0 20 0, 0.0 136,-0.3 0, 0.0 2,-0.2 0.804 92.3 54.8 -68.1 -27.0 31.4 16.5 60.7 48 48 A W S S- 0 0 10 1,-0.1 3,-0.2 134,-0.1 -2,-0.1 -0.706 82.9-127.2-107.4 158.7 28.7 17.2 58.2 49 49 A K S S- 0 0 192 -2,-0.2 2,-0.2 1,-0.2 -3,-0.1 0.966 80.5 -29.7 -68.2 -58.0 24.9 17.7 58.7 50 50 A C - 0 0 51 158,-0.1 2,-0.7 5,-0.0 -1,-0.2 -0.750 44.9-174.0-168.4 117.6 23.4 15.2 56.3 51 51 A I >> - 0 0 3 -2,-0.2 4,-1.3 -3,-0.2 3,-1.3 -0.829 15.2-170.7-114.8 86.0 24.6 13.6 53.1 52 52 A S H 3> S+ 0 0 61 -2,-0.7 4,-2.4 1,-0.3 5,-0.2 0.777 78.7 59.0 -48.6 -37.5 21.6 11.6 52.2 53 53 A L H 3> S+ 0 0 18 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.845 104.7 50.4 -67.0 -32.3 23.2 9.8 49.3 54 54 A D H <> S+ 0 0 20 -3,-1.3 4,-2.7 2,-0.2 -1,-0.2 0.846 110.3 50.9 -72.4 -32.5 25.9 8.3 51.6 55 55 A M H X S+ 0 0 89 -4,-1.3 4,-3.0 2,-0.2 5,-0.2 0.931 109.3 49.1 -68.3 -46.1 23.1 7.2 54.0 56 56 A K H X S+ 0 0 103 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.911 115.2 45.6 -59.6 -41.6 21.2 5.4 51.2 57 57 A Y H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 5,-0.2 0.915 111.8 51.2 -66.6 -45.2 24.5 3.8 50.2 58 58 A F H X S+ 0 0 55 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.920 112.2 47.4 -58.2 -44.9 25.4 2.8 53.7 59 59 A R H X S+ 0 0 102 -4,-3.0 4,-1.5 1,-0.2 5,-0.3 0.894 110.0 51.7 -65.2 -41.7 21.9 1.3 54.2 60 60 A A H X S+ 0 0 35 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.922 113.5 43.6 -63.7 -44.8 22.0 -0.7 51.0 61 61 A V H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.949 116.6 44.9 -66.8 -49.4 25.4 -2.3 51.7 62 62 A T H < S+ 0 0 0 -4,-2.2 29,-0.3 -5,-0.2 -1,-0.2 0.661 120.2 39.3 -72.9 -16.2 24.8 -3.1 55.3 63 63 A T H < S+ 0 0 33 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.681 90.2 103.7-104.8 -19.3 21.3 -4.6 54.9 64 64 A Y < + 0 0 66 -4,-1.6 2,-0.3 -5,-0.3 87,-0.1 -0.406 43.3 170.6 -68.1 133.6 21.8 -6.5 51.6 65 65 A V - 0 0 28 -2,-0.2 2,-0.6 85,-0.1 3,-0.1 -0.960 29.9-142.4-138.9 153.2 22.1 -10.2 51.8 66 66 A N >> - 0 0 21 -2,-0.3 3,-2.4 1,-0.1 4,-0.6 -0.842 13.3-172.6-120.4 91.4 22.1 -13.0 49.1 67 67 A E H >> S+ 0 0 117 -2,-0.6 3,-0.6 1,-0.3 4,-0.5 0.759 82.5 64.8 -54.8 -27.6 20.2 -15.9 50.6 68 68 A S H 34 S+ 0 0 109 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.435 105.8 45.4 -78.0 3.3 21.2 -18.1 47.6 69 69 A K H <> S+ 0 0 28 -3,-2.4 4,-1.4 2,-0.1 3,-0.4 0.485 87.7 87.5-119.1 -10.8 24.8 -17.8 48.7 70 70 A Y H XX S+ 0 0 31 -4,-0.6 4,-3.6 -3,-0.6 3,-0.8 0.940 83.2 55.5 -56.2 -54.9 24.5 -18.4 52.5 71 71 A E H 3X S+ 0 0 157 -4,-0.5 4,-2.6 1,-0.3 -1,-0.2 0.837 105.6 54.7 -48.7 -36.2 24.8 -22.2 52.4 72 72 A K H 3> S+ 0 0 97 -3,-0.4 4,-1.5 1,-0.2 -1,-0.3 0.914 114.7 40.5 -62.6 -42.0 28.1 -21.7 50.6 73 73 A L H S+ 0 0 23 -4,-3.2 5,-3.3 -5,-0.2 4,-0.2 0.852 112.0 52.4 -61.9 -32.9 31.1 -24.8 59.9 79 79 A K H ><5S+ 0 0 107 -4,-2.6 3,-1.1 -5,-0.4 -2,-0.2 0.936 109.2 48.4 -67.6 -46.2 34.1 -26.4 58.2 80 80 A Y H 3<5S+ 0 0 76 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.866 113.6 45.7 -61.7 -40.0 36.6 -24.0 59.7 81 81 A L T 3<5S- 0 0 63 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.443 117.8-116.1 -82.8 -0.3 35.1 -24.4 63.2 82 82 A N T < 5S+ 0 0 138 -3,-1.1 -3,-0.2 -4,-0.2 2,-0.2 0.979 74.7 118.7 61.5 60.5 35.1 -28.2 62.6 83 83 A K < - 0 0 133 -5,-3.3 2,-0.2 -8,-0.2 -1,-0.2 -0.525 56.3-107.3-131.6-163.0 31.3 -28.7 62.7 84 84 A E 0 0 157 1,-0.2 -3,-0.0 -2,-0.2 -5,-0.0 -0.720 360.0 360.0-129.6-179.7 28.7 -29.9 60.3 85 85 A T 0 0 135 -2,-0.2 -1,-0.2 -7,-0.0 -14,-0.0 0.009 360.0 360.0 -60.2 360.0 25.8 -28.6 58.1 86 ! 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 87 96 A K 0 0 218 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-147.8 13.9 -15.5 60.5 88 97 A K - 0 0 149 1,-0.1 2,-0.1 0, 0.0 24,-0.0 -0.377 360.0 -96.6 -66.8 140.8 15.1 -13.7 57.4 89 98 A L - 0 0 22 -2,-0.1 2,-0.3 60,-0.1 60,-0.1 -0.343 50.7-177.6 -61.3 135.1 18.9 -13.7 56.8 90 99 A Q - 0 0 27 58,-0.4 60,-2.5 -3,-0.1 2,-0.2 -0.851 24.8-116.8-131.5 165.7 20.6 -10.5 58.1 91 100 A N E -e 113 0A 0 21,-0.5 23,-2.6 -29,-0.3 2,-0.4 -0.563 29.4-122.0 -95.3 165.4 24.0 -9.0 58.2 92 101 A V E -ef 114 152A 0 59,-3.0 61,-3.3 -2,-0.2 2,-0.4 -0.914 21.2-163.4-110.9 135.8 25.8 -8.2 61.4 93 102 A V E -ef 115 153A 0 21,-2.5 23,-2.8 -2,-0.4 2,-0.4 -0.983 4.1-162.6-121.4 130.8 27.0 -4.6 62.2 94 103 A V E +ef 116 154A 0 59,-3.0 61,-1.7 -2,-0.4 62,-1.0 -0.925 13.0 172.7-115.1 134.5 29.5 -3.9 64.9 95 104 A M E -ef 117 156A 0 21,-2.4 23,-2.6 -2,-0.4 62,-0.2 -0.986 31.7-111.7-143.5 152.1 30.1 -0.5 66.5 96 105 A G E > -e 118 0A 8 60,-2.4 4,-2.5 -2,-0.3 23,-0.1 -0.330 39.3-108.6 -71.7 162.0 32.1 1.1 69.3 97 106 A R H > S+ 0 0 74 21,-1.1 4,-2.3 1,-0.2 5,-0.2 0.878 120.8 49.5 -60.2 -39.6 30.2 2.5 72.3 98 107 A T H > S+ 0 0 85 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.871 110.1 52.0 -68.3 -34.9 30.8 6.0 71.3 99 108 A N H 4 S+ 0 0 44 57,-0.3 3,-0.3 1,-0.2 -2,-0.2 0.929 109.9 50.2 -65.0 -43.6 29.7 5.2 67.8 100 109 A W H >< S+ 0 0 6 -4,-2.5 3,-1.4 1,-0.2 -2,-0.2 0.898 108.2 49.4 -62.4 -45.4 26.5 3.7 69.3 101 110 A E H 3< S+ 0 0 106 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.735 99.6 67.5 -69.4 -21.0 25.5 6.6 71.5 102 111 A S T 3< S+ 0 0 45 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.535 83.7 97.2 -76.3 -4.3 26.0 9.1 68.6 103 112 A I S < S- 0 0 29 -3,-1.4 2,-0.2 -4,-0.2 5,-0.1 -0.681 86.4-109.0 -89.1 137.8 23.0 7.5 67.0 104 113 A P > - 0 0 69 0, 0.0 3,-3.5 0, 0.0 4,-0.2 -0.467 27.3-124.0 -65.2 127.0 19.5 9.1 67.3 105 114 A K G > S+ 0 0 123 1,-0.3 3,-2.3 -2,-0.2 -2,-0.0 0.824 109.0 63.5 -37.9 -47.3 17.3 6.9 69.6 106 115 A K G 3 S+ 0 0 173 1,-0.3 -1,-0.3 0, 0.0 -3,-0.0 0.627 105.9 46.8 -58.7 -12.4 14.7 6.6 66.9 107 116 A F G < S+ 0 0 123 -3,-3.5 -1,-0.3 3,-0.1 -2,-0.2 0.177 87.8 136.1-115.5 15.8 17.2 4.8 64.7 108 117 A K < + 0 0 41 -3,-2.3 2,-0.1 -4,-0.2 22,-0.0 -0.961 61.7 28.9-117.3 130.6 18.6 2.3 67.3 109 118 A P S S- 0 0 42 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.605 103.7-106.9 -84.0 162.9 19.0 -0.5 66.8 110 119 A L > - 0 0 21 -2,-0.1 3,-1.3 1,-0.1 5,-0.1 -0.288 44.4-109.1 -53.0 121.8 19.8 -0.4 63.1 111 120 A S T 3 S+ 0 0 53 1,-0.2 -1,-0.1 -4,-0.2 3,-0.1 -0.152 93.1 6.1 -55.4 143.7 16.8 -1.8 61.3 112 121 A N T 3 S+ 0 0 94 1,-0.2 -21,-0.5 -3,-0.1 2,-0.3 0.687 110.3 102.2 55.0 24.8 17.1 -5.2 59.7 113 122 A R E < S-e 91 0A 22 -3,-1.3 2,-1.1 -23,-0.1 -21,-0.2 -0.975 78.2-116.3-137.4 150.5 20.5 -5.8 61.1 114 123 A I E -e 92 0A 23 -23,-2.6 -21,-2.5 -2,-0.3 2,-0.4 -0.760 39.6-146.8 -85.3 102.6 22.1 -7.8 63.9 115 124 A N E -e 93 0A 3 -2,-1.1 17,-2.8 15,-0.5 2,-0.4 -0.600 19.4-178.1 -79.1 125.7 23.5 -5.0 66.1 116 125 A V E -eg 94 132A 0 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22.4 -21.8 33.6 448 284 C D + 0 0 39 2,-0.0 4,-0.2 -156,-0.0 -156,-0.0 0.273 360.0 94.5-149.6 7.3 25.7 -22.4 31.9 449 285 C E S >> S+ 0 0 40 1,-0.2 3,-1.9 2,-0.2 4,-0.7 0.953 88.5 47.9 -68.8 -51.4 24.8 -23.7 28.4 450 286 C E H 3> S+ 0 0 21 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.738 94.4 75.2 -62.3 -24.3 25.0 -20.3 26.7 451 287 C E H 34 S+ 0 0 123 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.665 97.8 51.1 -62.8 -12.7 28.3 -19.6 28.4 452 288 C D H X> S+ 0 0 1 -3,-1.9 4,-1.1 2,-0.2 3,-0.7 0.847 100.3 58.0 -89.9 -42.7 29.6 -22.1 25.8 453 289 C D H 3X S+ 0 0 0 -4,-0.7 4,-2.2 1,-0.2 5,-0.2 0.822 97.3 66.5 -56.8 -32.3 28.0 -20.4 22.7 454 290 C F H 3X S+ 0 0 89 -4,-1.6 4,-0.8 1,-0.2 -1,-0.2 0.915 96.9 52.1 -55.9 -46.8 29.9 -17.2 23.7 455 291 C V H <4 S+ 0 0 54 -3,-0.7 3,-0.5 -4,-0.4 -1,-0.2 0.869 108.7 51.7 -59.5 -37.9 33.2 -19.0 22.9 456 292 C Y H >< S+ 0 0 3 -4,-1.1 3,-1.7 1,-0.2 -1,-0.2 0.941 105.6 52.9 -65.0 -48.5 32.0 -19.9 19.5 457 293 C F H 3< S+ 0 0 5 -4,-2.2 3,-0.3 1,-0.3 -1,-0.2 0.648 107.4 54.8 -63.4 -14.0 30.9 -16.4 18.5 458 294 C N T 3< S+ 0 0 56 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 -0.016 73.5 110.5-108.6 28.2 34.4 -15.2 19.4 459 295 C F S < S+ 0 0 28 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.1 0.728 80.0 43.5 -74.2 -24.5 36.1 -17.6 17.1 460 296 C N S S+ 0 0 54 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.609 80.6 118.0 -98.8 -12.8 37.3 -14.9 14.7 461 297 C K S S- 0 0 115 1,-0.1 -3,-0.0 -3,-0.1 0, 0.0 -0.312 71.6-106.6 -57.3 133.3 38.5 -12.3 17.2 462 298 C E - 0 0 150 1,-0.1 2,-0.2 4,-0.1 -1,-0.1 0.024 32.0-102.0 -57.1 165.2 42.2 -11.6 16.7 463 299 C K > - 0 0 168 1,-0.1 3,-1.2 3,-0.0 2,-0.9 -0.581 29.8-113.7 -88.5 153.9 44.9 -12.7 19.1 464 300 C E T 3 S+ 0 0 154 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 -0.138 116.5 56.4 -84.8 43.2 46.4 -10.3 21.6 465 301 C E T 3 S+ 0 0 175 -2,-0.9 -1,-0.3 2,-0.0 3,-0.2 0.278 111.4 42.9-133.7 -26.7 49.9 -10.4 19.9 466 302 C K S < S+ 0 0 169 -3,-1.2 -2,-0.2 1,-0.2 -4,-0.1 0.078 88.0 104.8-102.6 12.8 48.1 -9.4 16.7 467 303 C N S S- 0 0 46 1,-0.2 2,-0.3 -5,-0.1 -1,-0.2 0.956 89.5-123.7 -56.0 -53.0 46.4 -7.0 19.1 468 304 C K S S+ 0 0 94 -3,-0.2 2,-0.4 36,-0.0 34,-0.2 -0.800 78.0 44.0 147.1 -92.6 48.6 -4.3 17.6 469 305 C N - 0 0 16 32,-1.5 34,-0.0 -2,-0.3 -3,-0.0 -0.697 59.3-155.0 -88.7 130.3 50.7 -2.2 19.9 470 306 C S + 0 0 82 -2,-0.4 2,-1.8 1,-0.2 -1,-0.1 0.957 28.3 160.3 -66.7 -50.5 52.6 -4.1 22.6 471 307 C I - 0 0 18 1,-0.3 4,-0.2 2,-0.1 3,-0.2 0.322 60.7-117.3 45.9 -14.0 53.0 -1.2 25.1 472 308 C H - 0 0 130 -2,-1.8 2,-2.6 1,-0.2 -1,-0.3 0.395 24.5-149.8 67.3 8.3 53.5 -4.1 27.5 473 309 C P S S+ 0 0 39 0, 0.0 -1,-0.2 0, 0.0 7,-0.1 0.429 82.3 92.6 -0.6 26.8 50.4 -3.4 29.8 474 310 C N S > S+ 0 0 108 -2,-2.6 3,-0.6 -3,-0.2 -2,-0.1 0.506 79.7 63.3 -99.8 -18.1 52.4 -4.9 32.8 475 311 C D T 3 S+ 0 0 78 1,-0.3 3,-0.2 -4,-0.2 4,-0.1 0.661 91.1 64.9 -75.8 -18.6 53.2 -1.3 33.1 476 312 C F T 3> + 0 0 0 1,-0.2 4,-2.6 2,-0.1 5,-0.3 -0.237 65.7 144.7 -97.7 41.8 49.5 -0.8 33.7 477 313 C Q H <> S+ 0 0 127 -3,-0.6 4,-1.1 1,-0.2 -1,-0.2 0.931 74.1 33.3 -41.4 -69.0 49.7 -2.8 36.9 478 314 C I H >> S+ 0 0 61 -3,-0.2 4,-1.6 1,-0.2 3,-0.6 0.911 115.5 56.6 -58.2 -50.1 47.1 -0.8 38.9 479 315 C Y H 34 S+ 0 0 6 1,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.875 112.0 41.6 -52.4 -44.3 44.9 0.2 35.9 480 316 C N H 3< S+ 0 0 72 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.680 108.1 62.1 -80.7 -16.3 44.3 -3.5 34.9 481 317 C S H << S+ 0 0 58 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.831 78.9 100.4 -77.4 -31.9 43.9 -4.5 38.5 482 318 C L < - 0 0 10 -4,-1.6 -282,-0.2 1,-0.1 3,-0.2 -0.335 54.9-166.4 -58.4 127.7 40.8 -2.3 39.0 483 319 C K S S+ 0 0 109 -284,-3.1 2,-0.6 1,-0.3 -283,-0.2 0.956 75.4 27.9 -79.7 -59.3 37.6 -4.5 38.8 484 320 C Y E -j 200 0A 30 -285,-0.9 -283,-2.3 1,-0.0 2,-0.6 -0.927 61.6-179.1-111.8 118.5 35.0 -1.8 38.5 485 321 C K E +j 201 0A 59 -2,-0.6 -283,-0.2 -285,-0.2 -285,-0.1 -0.675 25.3 144.0-114.8 75.5 36.0 1.6 36.9 486 322 C Y + 0 0 85 -285,-2.5 -282,-0.2 -2,-0.6 -284,-0.2 0.501 29.9 114.5 -93.0 -5.4 32.8 3.6 37.1 487 323 C H S > S- 0 0 2 -286,-0.6 3,-2.3 -284,-0.2 4,-0.3 -0.463 74.4-124.9 -64.4 132.3 34.3 7.0 37.8 488 324 C P T >> S+ 0 0 4 0, 0.0 3,-2.0 0, 0.0 4,-0.5 0.764 105.1 73.8 -52.5 -26.6 33.6 9.3 34.7 489 325 C E H >> S+ 0 0 0 1,-0.3 4,-2.3 2,-0.2 3,-1.2 0.819 83.9 69.4 -59.0 -26.7 37.3 10.1 34.4 490 326 C Y H <> S+ 0 0 3 -3,-2.3 4,-3.4 1,-0.3 5,-0.3 0.699 82.9 69.9 -66.4 -17.2 37.7 6.5 33.0 491 327 C Q H <> S+ 0 0 63 -3,-2.0 4,-0.8 -4,-0.3 -1,-0.3 0.893 109.0 36.6 -65.6 -34.7 35.8 7.5 29.9 492 328 C Y H > - Z 0 706E 53 -2,-0.4 3,-1.9 181,-0.2 4,-0.9 -0.690 19.7-176.2 -87.4 94.8 26.8 14.6 34.1 526 362 C L T 34 S+ 0 0 8 179,-1.9 -1,-0.2 -2,-1.3 180,-0.2 0.681 80.2 64.9 -63.9 -18.3 27.3 18.2 34.8 527 363 C S T 34 S+ 0 0 60 178,-0.6 -1,-0.3 1,-0.2 3,-0.1 0.662 108.9 39.5 -79.2 -15.1 24.5 18.1 37.3 528 364 C Q T <4 S- 0 0 48 -3,-1.9 2,-0.3 1,-0.3 -2,-0.2 0.523 129.0 -28.6-108.8 -10.6 26.5 15.7 39.5 529 365 C Y < - 0 0 13 -4,-0.9 -1,-0.3 -318,-0.1 208,-0.2 -0.984 59.8 -91.7 178.1 180.0 30.0 17.2 39.1 530 366 C F - 0 0 0 206,-2.0 2,-2.3 -2,-0.3 157,-0.1 -0.979 36.6-135.4-118.3 114.2 32.5 19.2 37.1 531 367 C P + 0 0 0 0, 0.0 2,-0.7 0, 0.0 159,-0.1 -0.373 47.1 148.0 -71.6 66.6 34.7 16.9 34.9 532 368 C L - 0 0 2 -2,-2.3 -2,-0.1 204,-0.1 152,-0.1 -0.910 56.4-110.1-101.3 110.0 38.1 18.4 35.5 533 369 C L - 0 0 0 -2,-0.7 5,-0.2 150,-0.2 3,-0.1 0.007 29.4-169.2 -42.7 139.8 40.6 15.5 35.4 534 370 C T S S+ 0 0 0 199,-0.1 229,-3.2 1,-0.1 -1,-0.1 0.555 71.7 82.0-109.3 -12.5 42.1 14.5 38.7 535 371 C T S S+ 0 0 0 227,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.424 108.7 14.6 -75.0 4.0 44.8 12.1 37.4 536 372 C K S S- 0 0 8 -3,-0.1 229,-0.2 227,-0.1 2,-0.2 -0.935 94.3 -88.8-170.0 152.0 47.0 15.2 36.7 537 373 C K - 0 0 48 227,-0.4 2,-0.3 -2,-0.3 229,-0.3 -0.491 42.2-179.4 -75.1 134.8 47.0 18.9 37.6 538 374 C L - 0 0 12 -2,-0.2 2,-0.3 -5,-0.2 -6,-0.0 -0.975 14.8-154.2-133.2 145.6 45.1 21.3 35.5 539 375 C F - 0 0 126 -2,-0.3 4,-0.2 1,-0.1 -2,-0.0 -0.906 3.7-169.1-116.1 147.6 44.6 25.1 35.7 540 376 C L > + 0 0 14 -2,-0.3 4,-2.3 2,-0.1 5,-0.3 0.522 61.5 94.4-116.8 -6.5 41.6 26.9 34.2 541 377 C R H > S+ 0 0 114 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.918 91.7 47.9 -51.0 -46.9 42.3 30.6 34.3 542 378 C G H > S+ 0 0 18 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.922 112.3 45.5 -61.9 -48.6 43.6 30.5 30.8 543 379 C I H > S+ 0 0 9 -4,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.781 111.9 52.5 -69.4 -26.5 40.8 28.5 29.2 544 380 C I H X S+ 0 0 9 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.919 110.1 47.9 -73.8 -42.4 38.1 30.6 30.9 545 381 C E H X S+ 0 0 15 -4,-2.1 4,-2.5 -5,-0.3 -2,-0.2 0.892 110.3 52.8 -62.8 -39.4 39.7 33.8 29.6 546 382 C E H X S+ 0 0 22 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.912 109.0 50.8 -61.4 -40.2 39.9 32.2 26.2 547 383 C L H X S+ 0 0 4 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.899 111.6 45.2 -64.2 -43.1 36.1 31.5 26.5 548 384 C L H X S+ 0 0 7 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.875 110.7 55.8 -68.0 -35.8 35.3 35.1 27.5 549 385 C W H <>S+ 0 0 0 -4,-2.5 5,-1.8 -5,-0.2 4,-0.5 0.918 109.5 46.2 -61.6 -44.6 37.5 36.2 24.6 550 386 C F H ><5S+ 0 0 7 -4,-2.4 3,-2.6 1,-0.2 -2,-0.2 0.973 109.7 53.6 -61.3 -54.8 35.5 34.0 22.2 551 387 C I H 3<5S+ 0 0 3 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.759 105.4 54.3 -53.4 -28.4 32.2 35.3 23.6 552 388 C R T 3<5S- 0 0 110 -4,-1.7 -1,-0.3 -3,-0.1 -2,-0.2 0.614 114.6-118.8 -81.7 -11.3 33.3 38.9 23.1 553 389 C G T < 5 + 0 0 14 -3,-2.6 -3,-0.2 -4,-0.5 -2,-0.1 0.613 58.5 158.8 83.8 13.2 34.0 38.0 19.4 554 390 C E < + 0 0 45 -5,-1.8 41,-0.4 -6,-0.2 42,-0.3 -0.321 29.0 172.2 -72.5 152.2 37.7 38.9 19.7 555 391 C T + 0 0 5 53,-0.3 35,-1.8 40,-0.1 2,-0.8 0.167 46.0 115.6-139.9 9.6 40.3 37.6 17.4 556 392 C N B >> -D 589 0F 21 52,-0.2 3,-1.2 33,-0.2 4,-0.6 -0.766 47.6-164.9 -89.5 106.4 43.2 39.7 18.8 557 393 C G H 3> S+ 0 0 5 31,-3.0 4,-2.2 -2,-0.8 3,-0.4 0.754 83.3 71.4 -63.1 -25.4 45.8 37.5 20.4 558 394 C N H 3> S+ 0 0 46 30,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.841 89.0 63.7 -60.2 -32.1 47.4 40.4 22.2 559 395 C T H <4 S+ 0 0 26 -3,-1.2 4,-0.5 1,-0.2 -1,-0.2 0.914 107.4 40.1 -59.2 -44.8 44.4 40.5 24.5 560 396 C L H ><>S+ 0 0 3 -4,-0.6 5,-2.4 -3,-0.4 3,-1.3 0.914 113.2 54.8 -71.2 -42.4 45.2 37.0 25.9 561 397 C L H ><5S+ 0 0 33 -4,-2.2 3,-1.3 1,-0.3 -2,-0.2 0.815 102.6 56.9 -61.1 -30.7 48.9 37.7 26.0 562 398 C N T 3<5S+ 0 0 138 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.720 107.7 48.8 -72.0 -20.2 48.3 40.8 28.1 563 399 C K T < 5S- 0 0 80 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.192 123.1-111.1 -99.8 10.7 46.5 38.5 30.5 564 400 C N T < 5S+ 0 0 99 -3,-1.3 2,-0.6 1,-0.2 -3,-0.2 0.841 73.7 139.1 60.7 37.0 49.5 36.2 30.4 565 401 C V < + 0 0 6 -5,-2.4 3,-0.3 1,-0.1 -1,-0.2 -0.963 27.2 180.0-110.4 115.7 47.5 33.5 28.5 566 402 C R >> + 0 0 140 -2,-0.6 3,-1.6 1,-0.2 4,-0.5 0.266 41.1 119.2-104.5 13.4 49.7 32.0 25.8 567 403 C I T 34 S+ 0 0 77 1,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.818 89.6 28.2 -45.0 -42.3 47.3 29.4 24.3 568 404 C W T 3> S+ 0 0 21 -3,-0.3 4,-0.7 -11,-0.1 3,-0.3 0.283 89.5 105.5-106.4 8.6 47.4 31.1 20.9 569 405 C E T X4 S+ 0 0 77 -3,-1.6 3,-1.6 1,-0.2 4,-0.2 0.943 81.2 47.1 -55.0 -53.3 50.8 32.6 20.9 570 406 C A G >< S+ 0 0 68 -4,-0.5 3,-0.8 1,-0.3 -1,-0.2 0.806 109.4 55.7 -61.1 -28.8 52.5 30.2 18.6 571 407 C N G 34 S+ 0 0 33 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.2 0.570 105.2 53.6 -81.5 -8.1 49.6 30.4 16.1 572 408 C G G << S+ 0 0 0 -3,-1.6 16,-2.6 -4,-0.7 17,-0.3 0.267 81.3 117.3-109.7 13.2 50.0 34.2 15.8 573 409 C T S <> S- 0 0 38 -3,-0.8 4,-3.2 -4,-0.2 5,-0.3 -0.332 74.3-115.7 -80.3 162.4 53.7 34.5 15.0 574 410 C R H > S+ 0 0 73 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.942 118.5 47.9 -57.8 -48.2 55.1 36.0 11.8 575 411 C E H > S+ 0 0 122 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.934 114.0 45.1 -60.8 -48.7 56.6 32.6 10.9 576 412 C F H > S+ 0 0 60 -6,-0.2 4,-1.0 2,-0.2 -2,-0.2 0.929 115.8 46.5 -63.3 -44.7 53.4 30.7 11.6 577 413 C L H ><>S+ 0 0 0 -4,-3.2 5,-2.8 1,-0.2 3,-0.6 0.914 111.8 51.1 -64.4 -42.6 51.2 33.2 9.7 578 414 C D H ><5S+ 0 0 46 -4,-3.0 3,-1.3 -5,-0.3 -1,-0.2 0.866 107.8 52.4 -63.8 -35.2 53.6 33.3 6.8 579 415 C N H 3<5S+ 0 0 139 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.743 104.5 55.8 -72.9 -19.7 53.6 29.6 6.5 580 416 C R T <<5S- 0 0 48 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.363 121.6-113.7 -86.5 2.5 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