==== 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 3DGA . 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) . 49768.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 757 69.2 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 . 135 12.3 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 . 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 . 111 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 135 12.3 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 . 16 1.5 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 3 5 4 3 2 2 1 3 5 0 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 . 7 5 4 2 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 1 0 0 2 0 0 0 1 0 1 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 0 218 0, 0.0 2,-1.4 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 165.8 46.9 -23.0 53.0 2 2 A M - 0 0 166 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.283 360.0-134.8 -53.7 85.1 46.2 -21.6 56.5 3 3 A E - 0 0 105 -2,-1.4 2,-0.3 1,-0.1 -1,-0.1 -0.053 16.8-119.7 -45.0 137.7 42.9 -19.9 55.8 4 4 A Q >> - 0 0 73 1,-0.1 4,-2.5 -3,-0.0 3,-1.1 -0.652 10.9-127.9 -87.1 140.1 42.6 -16.3 57.2 5 5 A V H 3> S+ 0 0 40 -2,-0.3 4,-3.0 1,-0.3 5,-0.1 0.886 110.4 53.9 -50.2 -46.2 40.0 -15.5 59.8 6 6 A C H 34>S+ 0 0 1 161,-0.3 5,-1.8 1,-0.2 -1,-0.3 0.807 111.5 47.5 -61.6 -28.2 38.7 -12.5 57.8 7 7 A D H X45S+ 0 0 59 -3,-1.1 3,-0.8 3,-0.2 -2,-0.2 0.921 113.3 44.9 -78.7 -46.2 38.3 -14.8 54.8 8 8 A V H 3<5S+ 0 0 2 -4,-2.5 69,-0.2 1,-0.2 -2,-0.2 0.935 125.4 33.7 -63.8 -44.5 36.5 -17.6 56.6 9 9 A F T 3<5S- 0 0 1 -4,-3.0 142,-0.4 -5,-0.2 -1,-0.2 0.208 103.2-128.7 -98.0 16.6 34.2 -15.2 58.3 10 10 A D T < 5 + 0 0 6 -3,-0.8 141,-3.0 1,-0.2 2,-0.6 0.890 37.8 179.7 34.4 73.5 34.0 -12.6 55.6 11 11 A I E < +a 151 0A 0 -5,-1.8 159,-3.0 139,-0.2 160,-0.4 -0.910 4.3 168.6-108.2 114.8 34.9 -9.6 57.7 12 12 A Y E -a 152 0A 0 139,-3.3 141,-2.7 -2,-0.6 2,-0.3 -0.659 24.5-135.8-117.5 173.6 35.0 -6.3 55.9 13 13 A A E -ab 153 172A 2 158,-2.0 160,-3.1 139,-0.2 2,-0.3 -0.930 15.0-170.6-128.2 151.9 35.2 -2.6 56.9 14 14 A I E + b 0 173A 6 139,-1.8 2,-0.3 -2,-0.3 160,-0.2 -0.980 17.3 147.7-147.1 132.1 33.3 0.3 55.5 15 15 A C E - b 0 174A 9 158,-2.6 160,-2.1 -2,-0.3 2,-0.4 -0.907 36.6-129.4-152.5 179.1 33.8 4.0 56.2 16 16 A A E - b 0 175A 12 -2,-0.3 2,-0.4 158,-0.2 160,-0.2 -0.949 24.1-172.3-141.9 115.8 33.6 7.5 54.8 17 17 A C E - b 0 176A 0 158,-2.9 160,-2.8 -2,-0.4 23,-0.2 -0.913 3.4-167.7-115.8 139.5 36.5 9.9 55.1 18 18 A C E -C 39 0A 0 21,-2.2 21,-2.7 -2,-0.4 20,-1.7 -0.521 40.0 -78.6-108.9 179.5 36.6 13.7 54.2 19 19 A K E -Cb 37 180A 16 160,-2.4 162,-1.5 158,-0.4 18,-0.2 -0.673 47.1-123.1 -86.8 134.9 39.6 15.9 53.9 20 20 A V E - b 0 181A 29 16,-0.7 2,-2.1 -2,-0.4 162,-0.1 -0.460 19.6-113.2 -77.9 146.2 41.3 17.2 57.0 21 21 A E + 0 0 89 160,-0.6 2,-1.7 -2,-0.2 -1,-0.1 -0.506 40.4 173.3 -77.3 75.3 41.8 20.8 57.9 22 22 A S >> - 0 0 49 -2,-2.1 3,-2.0 1,-0.0 4,-1.0 -0.684 38.3-126.9 -85.7 87.8 45.6 20.9 57.7 23 23 A K T 34 S- 0 0 184 -2,-1.7 -2,-0.0 1,-0.2 -1,-0.0 -0.124 77.1 -6.3 -45.3 119.4 45.8 24.7 58.1 24 24 A N T 34 S+ 0 0 144 1,-0.1 -1,-0.2 0, 0.0 3,-0.2 0.448 106.4 87.7 69.2 12.1 47.9 26.2 55.3 25 25 A E T <4 S+ 0 0 131 -3,-2.0 -2,-0.2 1,-0.1 -1,-0.1 0.578 77.7 93.1 -93.1 -16.2 49.2 23.3 53.4 26 26 A G < + 0 0 51 -4,-1.0 2,-0.1 4,-0.1 -1,-0.1 0.508 65.4 70.5 -44.1 -30.3 45.8 24.1 51.9 27 27 A K S S- 0 0 172 1,-0.2 3,-0.0 -3,-0.2 0, 0.0 -0.453 101.0 -54.9 -90.0 172.9 46.7 26.5 49.1 28 28 A K S S+ 0 0 105 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 0.286 114.7 54.1 -44.0 169.9 48.4 25.3 45.9 29 29 A N S S+ 0 0 155 1,-0.3 2,-0.4 -3,-0.1 -1,-0.2 0.665 81.4 143.2 73.3 17.2 51.7 23.4 45.6 30 30 A E - 0 0 60 -4,-0.1 2,-0.3 1,-0.0 -1,-0.3 -0.714 48.4-132.9 -88.7 138.0 49.9 21.1 48.0 31 31 A V - 0 0 118 -2,-0.4 2,-0.3 -3,-0.1 732,-0.1 -0.732 19.9-158.2 -93.7 141.5 50.6 17.4 47.6 32 32 A F + 0 0 31 -2,-0.3 2,-0.3 730,-0.3 732,-0.1 -0.885 20.0 151.7-120.4 151.7 47.7 14.9 47.5 33 33 A N > - 0 0 72 -2,-0.3 3,-2.8 730,-0.1 4,-0.3 -0.942 62.3 -76.6-161.7 176.0 47.5 11.1 48.1 34 34 A N G > S+ 0 0 47 1,-0.3 3,-1.2 -2,-0.3 156,-0.1 0.798 126.1 63.3 -55.8 -26.7 45.1 8.5 49.3 35 35 A Y G 3 S+ 0 0 68 1,-0.2 -1,-0.3 155,-0.1 152,-0.1 0.452 77.5 87.2 -77.9 2.3 45.7 9.7 52.9 36 36 A T G < S+ 0 0 14 -3,-2.8 2,-0.8 1,-0.2 -16,-0.7 0.810 85.8 59.3 -66.9 -29.7 44.2 13.1 51.9 37 37 A F E < +C 19 0A 4 -3,-1.2 -18,-0.2 -4,-0.3 -1,-0.2 -0.874 67.6 113.8-102.6 100.5 40.9 11.5 52.8 38 38 A R E + 0 0 51 -20,-1.7 149,-2.2 -2,-0.8 2,-0.6 0.421 29.8 120.1-144.8 -9.6 41.2 10.5 56.5 39 39 A G E +CD 18 186A 0 -21,-2.7 -21,-2.2 -3,-0.3 147,-0.2 -0.533 25.7 160.7 -69.5 114.3 38.7 12.7 58.4 40 40 A L E - 0 0 17 145,-2.0 2,-0.3 -2,-0.6 146,-0.2 0.843 54.9 -6.5-100.6 -48.9 36.3 10.3 60.2 41 41 A G E - D 0 185A 8 144,-1.4 143,-2.8 5,-0.2 144,-1.8 -0.964 44.1-160.7-149.6 167.2 34.6 12.2 63.0 42 42 A N B > S-L 45 0B 22 3,-3.2 3,-1.3 -2,-0.3 141,-0.1 -0.956 78.8 -3.6-151.8 128.3 34.5 15.4 65.0 43 43 A K T 3 S- 0 0 134 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.923 127.6 -56.2 55.0 49.9 32.9 15.9 68.5 44 44 A G T 3 S+ 0 0 48 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.637 128.0 71.5 60.1 15.7 31.6 12.4 68.7 45 45 A V B < S-L 42 0B 80 -3,-1.3 -3,-3.2 57,-0.0 -1,-0.2 -0.787 96.7 -60.1-143.3-175.1 29.7 12.9 65.4 46 46 A L - 0 0 81 -5,-0.2 -5,-0.2 -2,-0.2 -6,-0.1 -0.525 36.5-136.8 -77.2 140.6 30.4 13.2 61.7 47 47 A P S S+ 0 0 8 0, 0.0 135,-0.2 0, 0.0 -1,-0.1 0.992 98.1 41.0 -56.6 -67.1 32.6 16.1 60.4 48 48 A W S S- 0 0 7 1,-0.1 3,-0.1 133,-0.1 -6,-0.1 -0.343 104.9-111.8 -71.3 168.3 30.3 16.9 57.6 49 49 A K - 0 0 169 1,-0.3 2,-0.3 158,-0.1 -3,-0.2 0.948 68.2 -40.2 -68.7 -95.1 26.8 16.7 58.6 50 50 A C - 0 0 65 -3,-0.1 2,-0.5 157,-0.0 -1,-0.3 -0.972 48.3-148.1-135.7 149.2 25.0 13.8 57.0 51 51 A N > - 0 0 3 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 -0.909 3.3-162.0-125.7 104.5 25.3 12.6 53.4 52 52 A S H > S+ 0 0 72 -2,-0.5 4,-2.8 1,-0.2 3,-0.3 0.917 92.1 44.4 -46.4 -58.1 22.2 11.1 52.0 53 53 A L H > S+ 0 0 21 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.928 112.1 52.9 -58.2 -44.8 23.9 9.3 49.1 54 54 A D H > S+ 0 0 20 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.860 111.7 48.0 -58.7 -32.9 26.6 8.0 51.4 55 55 A M H X S+ 0 0 78 -4,-2.2 4,-3.0 -3,-0.3 5,-0.3 0.912 107.0 53.3 -72.4 -45.8 23.9 6.7 53.7 56 56 A K H X S+ 0 0 104 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.919 113.0 47.0 -54.7 -42.4 22.0 5.0 50.9 57 57 A Y H X S+ 0 0 1 -4,-2.6 4,-2.8 -5,-0.2 5,-0.3 0.934 110.1 51.7 -64.0 -50.1 25.3 3.4 50.0 58 58 A F H X S+ 0 0 41 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.936 114.2 42.2 -53.6 -53.2 26.0 2.4 53.6 59 59 A C H X S+ 0 0 50 -4,-3.0 4,-1.2 1,-0.2 5,-0.3 0.910 112.8 54.9 -62.0 -42.8 22.6 0.7 54.1 60 60 A A H X S+ 0 0 33 -4,-2.4 4,-1.3 -5,-0.3 3,-0.4 0.946 114.6 38.4 -56.8 -50.9 22.7 -0.9 50.7 61 61 A V H < S+ 0 0 0 -4,-2.8 3,-0.3 1,-0.2 -2,-0.2 0.965 117.5 47.0 -65.7 -54.1 26.0 -2.6 51.3 62 62 A T H < S+ 0 0 0 -4,-2.5 28,-0.3 -5,-0.3 -1,-0.2 0.513 119.4 38.3 -70.2 -6.6 25.6 -3.6 55.0 63 63 A T H < S+ 0 0 50 -4,-1.2 -1,-0.2 -3,-0.4 2,-0.2 0.587 87.4 108.5-115.8 -18.5 22.1 -5.1 54.5 64 64 A Y < + 0 0 69 -4,-1.3 2,-0.3 -3,-0.3 721,-0.0 -0.419 44.6 175.6 -64.9 130.9 22.4 -6.8 51.1 65 65 A V - 0 0 30 -2,-0.2 2,-0.5 84,-0.1 -2,-0.0 -0.942 27.1-148.1-136.4 154.9 22.5 -10.5 51.3 66 66 A N > - 0 0 30 -2,-0.3 3,-2.0 1,-0.1 4,-0.4 -0.871 8.8-170.6-127.0 95.1 22.7 -13.4 48.8 67 67 A E G >> S+ 0 0 75 -2,-0.5 3,-1.7 1,-0.3 4,-0.5 0.856 83.3 63.5 -52.8 -42.1 20.8 -16.4 50.1 68 68 A S G 34 S+ 0 0 98 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.620 102.3 53.3 -62.1 -10.0 22.0 -18.7 47.3 69 69 A K G <> S+ 0 0 17 -3,-2.0 4,-1.5 2,-0.1 -1,-0.3 0.518 86.0 82.2-102.3 -6.8 25.6 -18.2 48.6 70 70 A Y H X> S+ 0 0 23 -3,-1.7 4,-3.1 -4,-0.4 3,-1.0 0.980 81.8 58.8 -63.2 -59.0 25.1 -19.1 52.2 71 71 A E H 3X S+ 0 0 117 -4,-0.5 4,-2.6 1,-0.3 -1,-0.2 0.834 108.6 49.4 -36.5 -45.1 25.4 -22.9 52.0 72 72 A K H 3> S+ 0 0 91 -4,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.918 114.0 44.7 -63.1 -43.8 28.8 -22.3 50.5 73 73 A L H S+ 0 0 15 -4,-2.8 5,-1.3 -5,-0.3 4,-0.6 0.984 109.6 47.0 -67.1 -57.8 32.1 -25.3 59.5 79 79 A K H ><5S+ 0 0 128 -4,-2.7 3,-1.1 1,-0.2 -2,-0.2 0.899 113.1 53.2 -49.5 -42.4 35.0 -27.1 57.9 80 80 A Y H 3<5S+ 0 0 76 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.925 114.4 38.6 -59.4 -48.5 37.2 -24.4 59.4 81 81 A L H 3<5S- 0 0 62 -4,-2.2 -1,-0.3 -3,-0.2 -2,-0.2 0.258 122.0-106.1 -87.1 10.9 35.8 -24.9 63.0 82 82 A N T <<5S+ 0 0 148 -3,-1.1 -3,-0.2 -4,-0.6 2,-0.2 0.980 78.9 116.8 62.2 62.1 35.7 -28.7 62.4 83 83 A K < 0 0 93 -5,-1.3 -1,-0.1 -8,-0.2 -5,-0.0 -0.550 360.0 360.0-134.6-159.9 31.9 -29.2 62.1 84 84 A E 0 0 191 -2,-0.2 0, 0.0 -6,-0.0 0, 0.0 -0.886 360.0 360.0-148.8 360.0 29.5 -30.4 59.4 85 ! 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 86 96 A K 0 0 221 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-166.1 14.8 -17.1 58.7 87 97 A K - 0 0 159 1,-0.0 24,-0.0 2,-0.0 0, 0.0 0.939 360.0-122.5 80.0 85.3 16.0 -14.2 56.7 88 98 A L - 0 0 20 60,-0.1 2,-0.3 1,-0.0 60,-0.1 -0.275 37.3-170.8 -54.9 134.2 19.8 -14.3 56.3 89 99 A Q - 0 0 58 58,-0.4 60,-1.9 -25,-0.0 2,-0.2 -0.881 20.4-121.9-129.5 161.9 21.3 -11.1 57.7 90 100 A N E -e 112 0A 0 21,-0.6 23,-2.5 -2,-0.3 2,-0.4 -0.468 28.0-124.0 -92.5 170.2 24.7 -9.4 57.8 91 101 A V E -ef 113 151A 0 59,-2.6 61,-3.6 21,-0.2 2,-0.5 -0.948 16.9-161.6-120.1 138.7 26.5 -8.4 61.0 92 102 A V E -ef 114 152A 0 21,-2.5 23,-2.8 -2,-0.4 2,-0.5 -0.985 4.8-163.1-121.4 131.1 27.6 -4.9 61.8 93 103 A V E +ef 115 153A 0 59,-2.7 61,-1.5 -2,-0.5 62,-0.7 -0.957 16.0 171.4-115.5 126.7 30.2 -4.4 64.6 94 104 A M E -ef 116 155A 1 21,-2.8 23,-2.9 -2,-0.5 62,-0.2 -0.948 33.6-109.3-137.9 157.4 30.7 -1.0 66.1 95 105 A G E > -e 117 0A 9 60,-2.9 4,-2.1 -2,-0.3 5,-0.2 -0.379 38.7-111.1 -75.3 160.3 32.6 0.8 69.0 96 106 A R H > S+ 0 0 67 21,-1.1 4,-2.1 2,-0.2 5,-0.2 0.927 117.6 53.1 -61.0 -45.6 30.5 2.1 71.8 97 107 A T H > S+ 0 0 86 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.937 109.8 50.2 -54.6 -46.1 31.1 5.7 71.0 98 108 A S H 4 S+ 0 0 31 1,-0.2 4,-0.2 57,-0.2 -1,-0.2 0.907 107.9 52.9 -59.4 -42.5 29.9 5.0 67.5 99 109 A W H >< S+ 0 0 8 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.863 109.5 48.5 -62.5 -35.6 26.8 3.3 68.8 100 110 A E H 3< S+ 0 0 107 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.836 100.5 64.1 -75.4 -30.0 25.8 6.3 70.9 101 111 A S T 3< S+ 0 0 57 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.466 85.0 95.5 -72.9 -0.1 26.3 8.8 68.2 102 112 A I S < S- 0 0 30 -3,-0.9 5,-0.1 -4,-0.2 -57,-0.0 -0.796 87.3-109.9 -93.8 130.7 23.5 7.2 66.3 103 113 A P >> - 0 0 70 0, 0.0 3,-2.4 0, 0.0 4,-0.8 -0.258 27.3-118.1 -56.1 142.5 20.0 8.7 66.7 104 114 A K G >4 S+ 0 0 154 1,-0.3 3,-0.7 2,-0.2 -2,-0.0 0.816 110.4 69.6 -53.2 -32.5 17.7 6.5 68.8 105 115 A K G 34 S+ 0 0 158 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.682 104.2 41.9 -61.9 -16.8 15.3 6.2 65.8 106 116 A F G <4 S+ 0 0 101 -3,-2.4 4,-0.3 3,-0.1 -1,-0.2 0.584 88.1 137.7-104.6 -14.9 18.0 4.1 64.0 107 117 A K << + 0 0 48 -4,-0.8 2,-0.1 -3,-0.7 -8,-0.0 -0.690 66.3 29.4 -85.3 127.5 19.1 1.9 66.9 108 118 A P S S- 0 0 45 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.608 105.2-111.7 -85.7 155.6 19.5 -0.9 66.3 109 119 A L > - 0 0 16 1,-0.1 3,-1.0 -2,-0.1 -2,-0.1 -0.244 46.0-106.0 -51.4 124.6 20.5 -0.7 62.7 110 120 A S T 3 S+ 0 0 74 -4,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.194 91.9 5.7 -60.9 140.8 17.6 -2.3 60.8 111 121 A N T 3 S+ 0 0 109 1,-0.2 -21,-0.6 -3,-0.1 2,-0.3 0.799 110.2 105.5 58.6 31.5 17.8 -5.8 59.2 112 122 A R E < S-e 90 0A 17 -3,-1.0 2,-0.9 -23,-0.1 -21,-0.2 -0.999 77.0-120.5-144.0 142.2 21.2 -6.2 60.7 113 123 A I E -e 91 0A 23 -23,-2.5 -21,-2.5 -2,-0.3 2,-0.4 -0.740 39.2-147.0 -81.0 108.4 22.7 -8.2 63.6 114 124 A N E -e 92 0A 2 -2,-0.9 17,-2.7 15,-0.4 2,-0.5 -0.674 18.6-176.4 -84.4 126.9 24.2 -5.4 65.7 115 125 A V E -eg 93 131A 0 -23,-2.8 -21,-2.8 -2,-0.4 2,-0.4 -0.979 6.3-163.0-124.6 122.7 27.3 -6.0 67.7 116 126 A I E -eg 94 132A 0 15,-3.1 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-8.7 13.9 817 324 D P T >> S+ 0 0 7 0, 0.0 3,-2.4 0, 0.0 4,-0.5 0.775 104.5 73.3 -47.0 -32.6 25.2 -5.1 13.0 818 325 D E H >> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 3,-1.1 0.782 83.7 69.8 -56.4 -24.9 21.5 -4.2 12.4 819 326 D Y H <> S+ 0 0 3 -3,-2.7 4,-3.4 1,-0.3 5,-0.3 0.724 81.8 70.7 -68.3 -17.3 21.1 -4.3 16.2 820 327 D Q H <> S+ 0 0 60 -3,-2.4 4,-0.7 -4,-0.3 -1,-0.3 0.895 108.9 37.0 -63.5 -34.5 23.1 -1.2 16.6 821 328 D Y H XX S+ 0 0 0 -3,-1.1 4,-1.9 -4,-0.5 3,-0.8 0.964 118.3 48.9 -75.5 -58.6 20.1 0.5 15.0 822 329 D L H 3X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.3 -2,-0.2 0.861 108.0 54.0 -48.7 -47.5 17.5 -1.7 16.7 823 330 D N H 3X S+ 0 0 62 -4,-3.4 4,-2.7 1,-0.2 -1,-0.3 0.840 107.2 51.9 -60.4 -34.9 19.0 -1.2 20.2 824 331 D I H - 0 0 16 -2,-0.2 3,-1.3 -203,-0.0 -204,-0.1 -0.929 39.7 -73.5-153.6 178.6 8.1 19.3 18.2 838 345 D R T 3 S+ 0 0 146 -2,-0.3 -205,-0.0 1,-0.3 -2,-0.0 0.547 132.9 40.8 -51.2 -7.7 8.1 21.5 15.2 839 346 D T T 3 S- 0 0 70 0, 0.0 -1,-0.3 0, 0.0 -3,-0.0 0.607 99.1-133.5-115.0 -22.3 5.2 19.3 14.0 840 347 D G S < S+ 0 0 58 -3,-1.3 -2,-0.1 1,-0.0 3,-0.1 0.134 74.8 117.1 87.6 -21.1 3.3 18.8 17.3 841 348 D V S S- 0 0 74 1,-0.1 -5,-0.1 -5,-0.1 -3,-0.0 0.809 75.2-128.3 -47.2 -37.2 3.1 15.1 16.5 842 349 D G - 0 0 9 205,-0.1 205,-2.1 204,-0.1 206,-0.3 0.202 28.7-158.1 94.3 143.0 5.1 14.4 19.7 843 350 D V E -GH 8351046J 3 -8,-3.0 -8,-2.5 203,-0.2 2,-0.4 -0.907 21.6-125.4-148.4 174.9 8.2 12.3 20.1 844 351 D L E -GH 8341045J 5 201,-1.6 201,-2.5 -2,-0.3 2,-0.3 -0.993 41.8-179.7-122.2 127.4 10.5 10.4 22.3 845 352 D S E -GH 8331044J 0 -12,-1.7 -12,-2.4 -2,-0.4 2,-0.3 -0.972 23.7-177.0-140.9 153.8 14.1 11.6 22.2 846 353 D K E - H 01043J 60 197,-2.5 197,-2.5 -2,-0.3 2,-0.5 -0.848 26.9-124.6-132.5 167.2 17.6 11.0 23.5 847 354 D F E S+ H 01042J 7 -2,-0.3 195,-0.2 195,-0.2 194,-0.1 -0.968 70.6 14.9-125.4 122.4 20.8 12.9 22.8 848 355 D G E + 0 0 1 193,-2.1 2,-0.3 -2,-0.5 -1,-0.2 0.745 58.3 162.7 87.0 110.0 24.1 11.4 21.5 849 356 D Y E - H 01040J 29 191,-1.4 191,-2.1 -3,-0.1 2,-0.4 -0.975 19.5-151.5-150.2 156.9 24.5 7.9 19.9 850 357 D I E - H 01039J 48 -2,-0.3 2,-0.4 189,-0.2 189,-0.2 -0.994 9.6-176.1-140.0 130.6 27.1 6.3 17.8 851 358 D M E - H 01038J 0 187,-2.6 187,-3.2 -2,-0.4 2,-0.4 -0.976 4.9-166.0-124.6 141.0 26.8 3.5 15.2 852 359 D K E - H 01037J 57 -2,-0.4 2,-0.4 185,-0.2 185,-0.2 -0.981 3.1-173.5-131.9 124.5 29.6 1.8 13.2 853 360 D F E - H 01036J 2 183,-2.0 183,-1.9 -2,-0.4 2,-1.1 -0.931 23.7-132.5-115.8 136.7 29.1 -0.4 10.2 854 361 D D E >> - H 01035J 57 -2,-0.4 3,-2.0 181,-0.2 4,-1.2 -0.735 16.8-170.5 -92.9 96.3 32.0 -2.3 8.6 855 362 D L T 34 S+ 0 0 10 179,-2.0 180,-0.2 -2,-1.1 -1,-0.2 0.581 82.0 65.4 -61.6 -10.2 31.7 -1.6 4.8 856 363 D S T 34 S+ 0 0 59 178,-0.6 -1,-0.3 1,-0.1 3,-0.1 0.671 110.0 36.1 -85.1 -19.3 34.4 -4.3 4.1 857 364 D Q T <4 S- 0 0 46 -3,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.572 128.2 -19.4-108.3 -15.4 32.1 -7.0 5.4 858 365 D Y < - 0 0 13 -4,-1.2 -1,-0.3 -423,-0.1 208,-0.2 -0.974 56.3-100.7 179.3 164.6 28.7 -5.8 4.2 859 366 D F - 0 0 0 206,-1.7 2,-2.4 -2,-0.3 157,-0.1 -0.927 40.2-134.4-102.0 115.2 26.4 -3.0 3.0 860 367 D P + 0 0 1 0, 0.0 2,-0.7 0, 0.0 159,-0.1 -0.317 46.2 151.3 -69.3 59.6 24.2 -2.0 6.0 861 368 D L - 0 0 2 -2,-2.4 -2,-0.1 154,-0.1 -43,-0.1 -0.853 55.0-107.4 -95.6 116.7 20.8 -1.9 4.4 862 369 D L - 0 0 2 -2,-0.7 5,-0.3 150,-0.2 3,-0.2 -0.072 32.5-172.8 -44.4 134.2 18.2 -2.7 7.0 863 370 D T S S+ 0 0 0 1,-0.1 229,-2.4 199,-0.1 -1,-0.1 0.519 70.8 80.4-107.7 -11.5 16.7 -6.1 6.6 864 371 D T S S+ 0 0 0 227,-0.2 2,-0.3 195,-0.1 -1,-0.1 0.306 110.4 13.1 -78.9 11.5 13.9 -6.0 9.2 865 372 D K S S- 0 0 9 227,-0.2 2,-0.4 -3,-0.2 229,-0.2 -0.928 94.8 -85.6-174.8 159.0 11.9 -4.0 6.7 866 373 D K - 0 0 37 227,-0.4 2,-0.4 -2,-0.3 229,-0.3 -0.654 40.3-171.7 -85.3 128.0 12.0 -3.3 2.9 867 374 D L - 0 0 9 -2,-0.4 2,-0.4 -5,-0.3 -6,-0.0 -0.954 11.4-151.9-120.7 135.7 14.1 -0.3 1.7 868 375 D F - 0 0 132 -2,-0.4 4,-0.3 1,-0.1 -2,-0.0 -0.862 9.7-175.5-103.3 139.9 14.2 1.2 -1.8 869 376 D L > + 0 0 15 -2,-0.4 4,-2.2 2,-0.1 5,-0.2 0.515 59.7 87.5-116.7 -5.2 17.4 2.9 -2.9 870 377 D R H > S+ 0 0 119 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.968 92.2 50.1 -57.6 -53.4 16.8 4.4 -6.3 871 378 D G H > S+ 0 0 19 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.944 113.5 44.2 -50.4 -55.4 15.5 7.7 -4.9 872 379 D I H > S+ 0 0 11 -4,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.822 111.2 53.2 -65.0 -29.9 18.3 8.2 -2.5 873 380 D I H X S+ 0 0 10 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.930 110.7 47.5 -70.3 -40.9 21.0 7.3 -5.0 874 381 D E H X S+ 0 0 14 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.885 110.1 53.5 -63.8 -38.0 19.6 9.9 -7.4 875 382 D E H X S+ 0 0 17 -4,-2.2 4,-2.3 -5,-0.3 -1,-0.2 0.927 108.9 49.8 -60.8 -43.6 19.5 12.4 -4.5 876 383 D L H X S+ 0 0 6 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.927 110.9 46.9 -61.6 -45.9 23.1 11.6 -4.0 877 384 D L H X S+ 0 0 7 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.885 110.1 55.6 -63.2 -35.3 24.0 12.2 -7.7 878 385 D W H X>S+ 0 0 0 -4,-2.6 5,-1.7 2,-0.2 4,-0.6 0.904 107.8 48.7 -61.8 -43.0 21.9 15.4 -7.4 879 386 D F H ><5S+ 0 0 5 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.957 107.8 53.9 -61.8 -52.0 24.1 16.5 -4.5 880 387 D I H 3<5S+ 0 0 6 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.806 106.4 52.7 -54.3 -32.3 27.3 15.7 -6.4 881 388 D R H 3<5S- 0 0 109 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.645 111.3-123.8 -79.1 -13.3 26.1 17.9 -9.3 882 389 D G T <<5 + 0 0 10 -3,-1.9 -3,-0.2 -4,-0.6 -2,-0.1 0.681 52.2 164.9 79.4 18.2 25.5 20.8 -6.9 883 390 D E < + 0 0 44 -5,-1.7 41,-0.4 1,-0.1 42,-0.3 -0.330 29.3 176.1 -70.9 149.4 21.9 21.1 -7.9 884 391 D T + 0 0 5 53,-0.3 35,-2.1 40,-0.1 2,-0.8 0.292 49.6 111.1-129.2 -0.6 19.3 23.0 -5.9 885 392 D N B > -L 918 0K 19 52,-0.2 3,-0.8 33,-0.2 4,-0.5 -0.686 48.9-166.1 -82.8 110.1 16.4 22.5 -8.4 886 393 D G T >> S+ 0 0 3 31,-3.3 4,-2.5 -2,-0.8 3,-0.9 0.752 83.5 69.6 -67.1 -23.1 13.8 20.2 -6.9 887 394 D N H 3> S+ 0 0 44 30,-0.3 4,-2.8 1,-0.3 -1,-0.2 0.873 87.3 66.4 -62.0 -36.5 12.2 19.7 -10.3 888 395 D T H <4 S+ 0 0 31 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.839 110.7 35.4 -53.1 -35.5 15.2 17.7 -11.4 889 396 D L H X4>S+ 0 0 2 -3,-0.9 5,-2.6 -4,-0.5 3,-1.9 0.877 112.7 57.8 -86.5 -42.2 14.2 15.1 -8.9 890 397 D L H ><5S+ 0 0 24 -4,-2.5 3,-1.5 1,-0.3 -2,-0.2 0.857 102.4 55.8 -55.7 -37.9 10.5 15.4 -9.3 891 398 D N T 3<5S+ 0 0 137 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.576 109.0 47.2 -71.5 -10.8 10.8 14.6 -13.0 892 399 D K T < 5S- 0 0 81 -3,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.175 121.1-113.1-109.5 9.3 12.5 11.4 -12.0 893 400 D N T < 5S+ 0 0 107 -3,-1.5 2,-0.8 1,-0.2 -3,-0.2 0.810 71.8 140.6 60.8 33.9 9.8 10.7 -9.5 894 401 D V < + 0 0 4 -5,-2.6 3,-0.4 1,-0.1 -1,-0.2 -0.911 24.1 176.9-106.5 100.9 12.1 11.2 -6.5 895 402 D R + 0 0 114 -2,-0.8 4,-0.5 1,-0.2 3,-0.2 -0.021 39.0 118.4 -99.6 29.8 9.9 13.1 -4.1 896 403 D I S S+ 0 0 75 1,-0.2 -1,-0.2 2,-0.1 3,-0.2 0.904 89.8 30.0 -59.5 -42.3 12.2 13.3 -1.1 897 404 D W S > S+ 0 0 18 -3,-0.4 3,-1.0 1,-0.1 4,-0.5 0.450 89.0 102.4 -99.4 -1.2 12.2 17.1 -1.4 898 405 D E G > S+ 0 0 79 1,-0.3 3,-1.5 -3,-0.2 4,-0.3 0.874 81.5 50.3 -50.8 -46.8 8.7 17.8 -2.8 899 406 D A G > S+ 0 0 69 -4,-0.5 3,-0.6 1,-0.3 -1,-0.3 0.796 107.6 55.8 -66.3 -24.4 7.1 18.9 0.4 900 407 D N G < S+ 0 0 35 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.511 105.3 53.1 -85.8 -3.0 9.9 21.3 1.1 901 408 D G G < S+ 0 0 0 -3,-1.5 16,-1.7 -4,-0.5 17,-0.2 0.304 78.2 117.4-113.6 9.0 9.5 23.1 -2.2 902 409 D T S <> S- 0 0 47 -3,-0.6 4,-2.7 -4,-0.3 5,-0.2 -0.346 74.6-116.3 -75.4 159.1 5.8 24.0 -2.2 903 410 D R H > S+ 0 0 69 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.955 117.4 51.3 -55.5 -51.8 4.6 27.6 -2.2 904 411 D E H > S+ 0 0 125 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.919 111.4 45.9 -52.3 -51.3 3.1 27.1 1.2 905 412 D F H > S+ 0 0 45 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.924 114.6 46.5 -62.5 -45.7 6.3 25.7 2.7 906 413 D L H ><>S+ 0 0 0 -4,-2.7 5,-3.2 1,-0.2 3,-0.6 0.919 111.1 52.9 -62.7 -42.3 8.6 28.3 1.2 907 414 D D H ><5S+ 0 0 45 -4,-3.1 3,-1.2 1,-0.3 5,-0.2 0.850 106.9 51.7 -62.6 -34.0 6.2 31.1 2.4 908 415 D N H 3<5S+ 0 0 127 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.747 105.5 55.2 -74.7 -21.1 6.2 29.8 5.9 909 416 D R T <<5S- 0 0 53 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.306 122.7-113.3 -87.5 5.7 10.0 29.8 5.8 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