==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 21-JUL-01 1JN1 . COMPND 2 MOLECULE: 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR C.LEHMANN,K.LIM,J.TOEDT,W.KRAJEWSKI,A.HOWARD,E.EISENSTEIN, . 471 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20205.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 327 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 15.9 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 32 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 122 25.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.3 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 9 0 0 0 0 0 0 2 0 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 3 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 . 2 1 0 0 0 0 0 1 2 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 3 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 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 0 126 0, 0.0 156,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 157.8 57.6 91.5 58.8 2 2 A I E -A 156 0A 34 154,-0.2 2,-0.4 155,-0.2 154,-0.2 -0.984 360.0-155.8-126.4 138.3 58.4 90.5 62.4 3 3 A R E -A 155 0A 2 152,-3.0 152,-3.9 -2,-0.4 2,-0.3 -0.960 5.7-151.4-123.9 135.2 58.1 86.9 63.7 4 4 A I E -A 154 0A 0 -2,-0.4 2,-0.3 150,-0.2 150,-0.3 -0.693 21.1-178.6 -93.8 148.4 57.6 85.5 67.2 5 5 A G E -A 153 0A 0 148,-2.5 148,-2.5 -2,-0.3 2,-0.3 -0.989 11.8-168.4-146.5 156.0 59.0 82.0 68.1 6 6 A H E +A 152 0A 0 -2,-0.3 2,-0.3 41,-0.3 146,-0.2 -0.988 5.6 177.5-149.8 138.8 59.0 79.6 71.1 7 7 A G E -A 151 0A 0 144,-2.0 144,-2.1 -2,-0.3 2,-0.3 -0.997 5.8-167.6-142.9 147.9 60.9 76.4 71.8 8 8 A F E -A 150 0A 25 -2,-0.3 2,-0.3 142,-0.2 142,-0.2 -0.982 5.1-177.1-138.4 142.5 61.1 74.1 74.8 9 9 A D E -A 149 0A 4 140,-1.7 140,-1.5 -2,-0.3 2,-0.4 -0.994 9.6-170.2-148.3 138.6 63.4 71.2 75.8 10 10 A V E -A 148 0A 2 440,-0.6 2,-0.4 -2,-0.3 138,-0.2 -0.965 13.1-177.7-122.4 136.6 63.7 68.7 78.5 11 11 A H E -A 147 0A 11 136,-3.4 136,-2.9 -2,-0.4 2,-0.1 -0.996 20.4-137.2-141.1 140.7 66.7 66.4 79.0 12 12 A A E -A 146 0A 26 -2,-0.4 134,-0.2 134,-0.2 133,-0.1 -0.466 19.6-131.3 -84.0 159.5 67.6 63.7 81.4 13 13 A F S S+ 0 0 110 132,-1.0 2,-0.1 -2,-0.1 -1,-0.1 0.709 76.8 102.0 -83.2 -22.3 71.2 63.6 82.8 14 14 A G S S- 0 0 47 131,-0.3 2,-0.8 1,-0.1 -2,-0.2 -0.375 73.7-125.9 -74.0 145.2 71.5 60.0 81.9 15 15 A E - 0 0 196 -2,-0.1 2,-0.1 0, 0.0 -1,-0.1 -0.762 26.9-162.9 -88.5 107.0 73.3 58.4 79.0 16 16 A D - 0 0 75 -2,-0.8 3,-0.0 1,-0.1 0, 0.0 -0.369 19.4-118.6 -81.8 168.9 70.9 56.1 77.1 17 17 A R - 0 0 194 -2,-0.1 -1,-0.1 1,-0.1 3,-0.0 -0.801 25.3 -84.1-122.6 160.3 72.4 53.6 74.7 18 18 A P - 0 0 116 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.298 52.1-134.0 -49.8 127.5 72.4 52.6 71.1 19 19 A L - 0 0 51 7,-0.4 7,-0.9 2,-0.0 2,-0.5 -0.801 26.2-177.6 -94.3 126.4 69.3 50.5 70.8 20 20 A I B +D 25 0B 98 -2,-0.6 2,-0.5 5,-0.2 5,-0.2 -0.956 2.8 177.5-126.7 113.3 69.8 47.3 68.9 21 21 A I - 0 0 105 3,-1.8 3,-0.2 -2,-0.5 -2,-0.0 -0.940 67.8 -21.9-120.8 116.6 66.8 45.1 68.3 22 22 A G S S- 0 0 84 -2,-0.5 2,-0.7 1,-0.3 -1,-0.1 0.744 125.2 -52.3 65.2 25.1 66.8 41.9 66.4 23 23 A G S S+ 0 0 55 1,-0.4 -1,-0.3 0, 0.0 -2,-0.0 -0.777 121.4 96.3 109.6 -78.6 69.9 42.9 64.5 24 24 A V S S- 0 0 98 -2,-0.7 -3,-1.8 -3,-0.2 2,-0.6 0.225 75.1-121.8 -37.9 156.4 68.6 46.3 63.3 25 25 A E B -D 20 0B 138 -5,-0.2 -5,-0.2 -3,-0.1 -1,-0.1 -0.943 25.1-151.2-109.1 117.0 69.3 49.6 65.1 26 26 A V - 0 0 70 -7,-0.9 2,-0.9 -2,-0.6 -7,-0.4 -0.790 10.4-132.8 -95.8 127.9 66.1 51.3 66.2 27 27 A P - 0 0 79 0, 0.0 5,-0.1 0, 0.0 37,-0.1 -0.672 13.3-140.7 -81.7 99.1 66.1 55.1 66.4 28 28 A Y S S- 0 0 85 -2,-0.9 2,-0.3 4,-0.0 -2,-0.0 0.676 71.6 -28.8 -22.3 -59.2 64.5 56.2 69.7 29 29 A H S > S- 0 0 51 1,-0.1 3,-0.6 -3,-0.0 4,-0.2 -0.829 79.4 -82.3-152.2-170.1 62.6 59.2 68.4 30 30 A T T > S+ 0 0 36 -2,-0.3 34,-0.6 1,-0.2 3,-0.5 0.996 116.8 30.5 -77.8 -69.6 63.2 61.6 65.5 31 31 A G T 3> S+ 0 0 4 1,-0.2 4,-1.8 32,-0.1 -1,-0.2 0.062 88.1 128.2 -78.6 35.8 65.6 64.5 66.2 32 32 A F H <> + 0 0 51 -3,-0.6 4,-1.6 -2,-0.4 -1,-0.2 0.887 65.6 43.9 -57.2 -51.2 67.2 62.0 68.6 33 33 A I H <4 S+ 0 0 25 -3,-0.5 4,-0.4 2,-0.2 3,-0.3 0.948 112.7 51.8 -61.2 -51.0 70.8 62.2 67.4 34 34 A A H 4 S+ 0 0 0 28,-0.4 3,-0.5 1,-0.2 -1,-0.2 0.849 115.2 43.8 -53.9 -36.5 70.9 66.1 67.1 35 35 A H H >< S+ 0 0 15 -4,-1.8 3,-3.5 1,-0.2 4,-0.3 0.757 84.5 96.2 -78.4 -31.2 69.5 66.3 70.7 36 36 A S T 3< S+ 0 0 71 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.1 0.666 74.6 66.9 -32.1 -33.8 71.9 63.6 72.1 37 37 A D T 3 S- 0 0 67 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.1 0.900 96.4-148.1 -56.0 -45.2 74.2 66.4 73.2 38 38 A G < + 0 0 25 -3,-3.5 2,-1.5 1,-0.2 3,-0.1 0.747 42.6 149.7 78.6 27.9 71.4 67.3 75.7 39 39 A D > - 0 0 56 -4,-0.3 4,-2.5 1,-0.2 3,-0.4 -0.669 22.0-177.2 -94.7 81.8 72.1 71.0 75.6 40 40 A V H > S+ 0 0 5 -2,-1.5 4,-1.7 1,-0.2 5,-0.2 0.726 77.4 59.7 -51.8 -23.1 68.5 72.2 76.3 41 41 A A H > S+ 0 0 12 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.959 110.5 35.1 -75.3 -48.1 69.6 75.7 76.0 42 42 A L H > S+ 0 0 18 -3,-0.4 4,-2.2 1,-0.2 -2,-0.2 0.904 119.6 50.9 -73.2 -37.8 71.0 75.6 72.5 43 43 A H H X S+ 0 0 1 -4,-2.5 4,-2.6 2,-0.2 15,-0.2 0.878 112.1 45.9 -66.0 -42.0 68.3 73.2 71.3 44 44 A A H X S+ 0 0 0 -4,-1.7 4,-2.0 -5,-0.2 107,-0.2 0.910 112.5 50.0 -66.6 -46.5 65.4 75.2 72.6 45 45 A L H X S+ 0 0 0 -4,-1.8 4,-1.9 -5,-0.2 -2,-0.2 0.876 111.8 49.9 -59.9 -39.0 66.8 78.4 71.3 46 46 A T H X S+ 0 0 1 -4,-2.2 4,-2.7 1,-0.2 5,-0.3 0.966 108.0 52.3 -65.1 -47.9 67.2 76.7 67.9 47 47 A D H X S+ 0 0 1 -4,-2.6 4,-2.5 1,-0.2 -41,-0.3 0.867 108.2 53.6 -54.6 -36.9 63.6 75.4 68.0 48 48 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.905 109.1 46.3 -67.2 -42.8 62.6 79.1 68.7 49 49 A I H X S+ 0 0 0 -4,-1.9 4,-1.7 -3,-0.2 -2,-0.2 0.928 115.2 45.6 -65.2 -48.8 64.4 80.4 65.6 50 50 A L H <>S+ 0 0 0 -4,-2.7 5,-2.6 1,-0.2 3,-0.5 0.978 112.8 51.6 -60.3 -50.2 63.1 77.7 63.3 51 51 A G H ><5S+ 0 0 0 -4,-2.5 3,-1.4 -5,-0.3 -1,-0.2 0.885 105.4 57.2 -52.0 -39.8 59.6 78.2 64.8 52 52 A A H 3<5S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.898 111.7 40.1 -59.4 -43.6 59.8 81.9 64.1 53 53 A A T 3<5S- 0 0 0 -4,-1.7 -1,-0.3 -3,-0.5 -2,-0.2 0.312 112.8-116.6 -88.1 11.4 60.4 81.4 60.4 54 54 A A T < 5S+ 0 0 11 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.901 72.5 140.7 52.1 39.9 57.9 78.6 60.2 55 55 A L < - 0 0 18 -5,-2.6 2,-0.7 -6,-0.2 -4,-0.2 0.507 63.5-117.1 -89.5 -3.6 60.9 76.5 59.3 56 56 A G - 0 0 10 -6,-0.4 2,-0.3 -5,-0.1 -1,-0.2 -0.888 42.4 -85.1 112.1-108.3 59.7 73.5 61.3 57 57 A D >> - 0 0 4 -2,-0.7 4,-1.6 -7,-0.1 3,-1.1 -0.940 50.6 -63.8 176.7-179.9 62.0 72.5 64.2 58 58 A I H 3> S+ 0 0 1 -2,-0.3 4,-0.8 1,-0.2 -24,-0.1 0.721 124.4 56.3 -56.8 -31.4 65.1 70.5 65.0 59 59 A G H 34 S+ 0 0 4 1,-0.2 -1,-0.2 2,-0.2 5,-0.1 0.690 111.7 44.5 -78.4 -18.1 63.6 67.1 64.2 60 60 A K H <4 S+ 0 0 123 -3,-1.1 -2,-0.2 2,-0.1 -1,-0.2 0.752 114.6 45.3 -95.9 -30.0 62.7 68.3 60.7 61 61 A L H < S+ 0 0 28 -4,-1.6 -2,-0.2 1,-0.2 -3,-0.1 0.626 126.4 31.5 -85.8 -9.6 66.0 70.1 59.9 62 62 A F S < S- 0 0 15 -4,-0.8 -28,-0.4 -5,-0.2 -1,-0.2 -0.306 72.5-175.3-143.8 59.5 68.0 67.1 61.3 63 63 A P > - 0 0 33 0, 0.0 4,-3.1 0, 0.0 5,-0.3 -0.128 43.0-107.5 -54.0 154.2 66.5 63.7 60.9 64 64 A D H > S+ 0 0 19 -34,-0.6 4,-2.0 2,-0.2 -33,-0.1 0.909 121.1 52.8 -48.1 -43.9 68.5 60.9 62.6 65 65 A T H >4 S+ 0 0 92 2,-0.2 3,-2.6 1,-0.2 4,-0.3 0.978 111.7 40.6 -58.8 -73.6 69.5 59.7 59.2 66 66 A D H 34 S+ 0 0 101 1,-0.3 4,-0.3 2,-0.1 -1,-0.2 0.808 122.2 45.3 -39.7 -38.2 70.8 63.1 57.9 67 67 A M H 3< S+ 0 0 13 -4,-3.1 -1,-0.3 1,-0.1 -2,-0.2 0.630 86.6 102.1 -82.1 -18.2 72.4 63.6 61.4 68 68 A Q S << S+ 0 0 95 -3,-2.6 4,-0.2 -4,-2.0 -1,-0.1 0.842 103.2 2.7 -26.3 -85.0 73.8 60.0 61.6 69 69 A Y S S+ 0 0 216 -4,-0.3 2,-0.3 -3,-0.1 -1,-0.2 0.438 106.6 107.7 -93.5 -2.6 77.5 60.5 60.8 70 70 A K S S- 0 0 137 -4,-0.3 2,-0.2 1,-0.1 0, 0.0 -0.641 91.9 -89.7 -75.4 131.8 77.2 64.4 60.5 71 71 A N - 0 0 145 -2,-0.3 2,-2.2 1,-0.1 -1,-0.1 -0.230 34.3-142.6 -55.2 111.8 78.9 65.8 63.6 72 72 A A + 0 0 29 -2,-0.2 2,-0.6 -4,-0.2 -35,-0.2 -0.144 47.6 140.3 -68.5 43.0 76.4 66.2 66.4 73 73 A D > - 0 0 83 -2,-2.2 4,-1.3 1,-0.1 3,-0.4 -0.798 43.7-150.7 -89.0 128.7 77.6 69.5 67.9 74 74 A S H > S+ 0 0 1 -2,-0.6 4,-1.3 1,-0.2 -1,-0.1 0.589 90.2 63.5 -77.8 -6.1 74.6 71.5 68.9 75 75 A R H > S+ 0 0 41 2,-0.2 4,-2.1 1,-0.1 -1,-0.2 0.873 103.6 47.3 -80.9 -36.1 76.3 74.9 68.4 76 76 A G H > S+ 0 0 20 -3,-0.4 4,-3.9 2,-0.2 -2,-0.2 0.854 109.0 55.2 -69.0 -37.5 76.7 74.2 64.6 77 77 A L H X S+ 0 0 7 -4,-1.3 4,-3.7 2,-0.2 5,-0.3 0.931 107.4 49.7 -59.2 -46.6 73.1 73.1 64.4 78 78 A L H X S+ 0 0 1 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.954 113.3 46.6 -59.6 -46.6 72.1 76.5 65.9 79 79 A R H >X S+ 0 0 120 -4,-2.1 4,-1.5 2,-0.2 3,-0.7 0.993 114.1 48.2 -53.1 -65.7 74.3 78.2 63.4 80 80 A E H >X S+ 0 0 41 -4,-3.9 4,-2.5 1,-0.3 3,-1.5 0.895 108.9 51.6 -39.4 -59.1 72.9 76.1 60.6 81 81 A A H 3X S+ 0 0 0 -4,-3.7 4,-0.9 1,-0.3 -1,-0.3 0.911 111.8 48.9 -49.0 -42.3 69.3 76.7 61.7 82 82 A F H S+ 0 0 0 -4,-0.9 5,-0.6 -5,-0.3 -1,-0.3 0.652 103.1 46.3 -84.3 -17.7 66.8 81.7 58.6 86 86 A Q H X<5S+ 0 0 84 -3,-1.9 3,-5.4 -4,-0.6 -2,-0.2 0.841 97.7 71.9 -87.5 -39.8 68.6 84.4 56.7 87 87 A E T 3<5S+ 0 0 150 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.519 100.4 49.8 -51.3 -3.5 67.9 82.5 53.4 88 88 A K T 3 5S- 0 0 95 -3,-0.2 -1,-0.3 2,-0.2 -2,-0.2 0.225 127.9-102.2-118.4 8.1 64.3 83.8 54.2 89 89 A G T < 5S+ 0 0 31 -3,-5.4 2,-0.4 1,-0.3 -3,-0.2 0.958 74.7 141.3 69.1 54.6 65.4 87.3 54.8 90 90 A Y < - 0 0 15 -5,-0.6 2,-0.3 -4,-0.1 -1,-0.3 -0.999 30.7-170.4-133.9 131.0 65.3 87.2 58.6 91 91 A K E -B 156 0A 110 65,-3.6 65,-2.7 -2,-0.4 2,-0.7 -0.784 40.1 -95.1-113.6 152.9 67.7 88.8 61.0 92 92 A I E -B 155 0A 6 29,-0.3 63,-0.2 -2,-0.3 3,-0.1 -0.646 35.5-176.0 -75.3 113.1 67.7 88.2 64.8 93 93 A G E - 0 0 10 61,-1.4 2,-0.3 -2,-0.7 -1,-0.2 0.976 65.2 -47.7 -67.7 -73.2 65.7 91.0 66.4 94 94 A N E -B 154 0A 0 60,-1.4 60,-1.4 29,-0.1 -1,-0.3 -0.977 54.3-138.8-160.8 158.0 66.5 89.7 69.9 95 95 A V E -Bc 153 128A 0 32,-3.0 34,-2.4 -2,-0.3 2,-0.3 -0.901 9.4-170.4-128.6 147.5 66.5 86.5 71.9 96 96 A D E -Bc 152 129A 0 56,-2.0 56,-2.5 -2,-0.3 2,-0.4 -0.891 7.3-177.0-146.7 114.4 65.4 85.3 75.4 97 97 A I E -Bc 151 130A 2 32,-2.0 34,-1.6 -2,-0.3 2,-0.4 -0.880 10.5-163.3-116.0 138.2 66.1 82.0 77.1 98 98 A T E -Bc 150 131A 0 52,-3.1 52,-2.0 -2,-0.4 2,-0.5 -0.975 8.5-159.4-117.7 127.4 65.1 80.6 80.5 99 99 A I E -Bc 149 132A 4 32,-3.8 34,-2.0 -2,-0.4 2,-0.7 -0.955 3.9-157.1-109.1 128.3 66.9 77.5 81.8 100 100 A I E +Bc 148 133A 8 48,-2.8 48,-2.0 -2,-0.5 2,-0.3 -0.907 35.1 137.7-108.1 106.7 65.1 75.5 84.5 101 101 A A - 0 0 3 32,-2.0 5,-0.2 -2,-0.7 46,-0.1 -0.943 36.6-156.7-154.9 130.9 67.5 73.6 86.7 102 102 A Q S S+ 0 0 39 39,-0.8 -1,-0.2 44,-0.4 40,-0.1 0.924 84.0 7.8 -69.9 -97.1 67.8 72.9 90.4 103 103 A A S S+ 0 0 57 38,-0.3 39,-0.1 39,-0.1 -1,-0.1 0.880 97.3 100.4 -60.7 -45.2 71.3 72.0 91.5 104 104 A P S S- 0 0 42 0, 0.0 2,-0.9 0, 0.0 -3,-0.1 -0.213 74.1-136.8 -43.7 118.4 73.3 72.6 88.4 105 105 A K + 0 0 104 1,-0.1 4,-0.3 2,-0.0 -2,-0.1 -0.734 33.7 166.6 -90.0 107.4 74.8 76.1 89.2 106 106 A M > + 0 0 28 -2,-0.9 4,-1.5 -5,-0.2 3,-0.3 0.636 49.0 89.2 -90.5 -21.9 74.6 78.3 86.0 107 107 A R T 4 S+ 0 0 65 1,-0.2 4,-0.5 2,-0.2 3,-0.4 0.882 87.5 53.9 -48.7 -44.5 75.3 81.9 87.1 108 108 A P T 4 S+ 0 0 90 0, 0.0 3,-0.4 0, 0.0 4,-0.2 0.926 117.2 35.2 -55.2 -48.7 79.0 81.6 86.6 109 109 A H T >> S+ 0 0 108 -3,-0.3 4,-1.4 -4,-0.3 3,-0.7 0.541 88.0 95.9 -85.5 -10.4 78.7 80.5 83.0 110 110 A I H 3X S+ 0 0 17 -4,-1.5 4,-2.3 -3,-0.4 3,-0.5 0.866 84.7 51.0 -52.8 -42.0 75.7 82.4 81.8 111 111 A D H 3> S+ 0 0 95 -4,-0.5 4,-2.1 -3,-0.4 -1,-0.3 0.848 109.1 50.2 -67.1 -30.8 77.8 85.2 80.2 112 112 A A H <> S+ 0 0 51 -3,-0.7 4,-1.5 -4,-0.2 -1,-0.3 0.734 109.8 53.1 -74.6 -21.8 79.9 82.7 78.3 113 113 A M H X S+ 0 0 45 -4,-1.4 4,-1.9 -3,-0.5 -2,-0.2 0.893 109.7 47.8 -72.5 -46.5 76.6 81.2 77.2 114 114 A R H X S+ 0 0 32 -4,-2.3 4,-1.7 -5,-0.2 -2,-0.2 0.868 107.0 58.0 -62.6 -39.9 75.6 84.6 76.0 115 115 A A H X S+ 0 0 37 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.968 108.9 43.2 -54.5 -60.5 78.9 85.1 74.3 116 116 A K H >X S+ 0 0 99 -4,-1.5 4,-1.8 1,-0.2 3,-0.6 0.950 107.5 56.2 -53.4 -61.1 78.5 82.0 72.0 117 117 A I H 3X S+ 0 0 4 -4,-1.9 4,-3.3 1,-0.2 5,-0.2 0.894 106.0 54.2 -42.2 -48.7 74.9 82.4 71.0 118 118 A A H 3<>S+ 0 0 3 -4,-1.7 5,-2.5 2,-0.2 -1,-0.2 0.890 107.9 47.4 -57.9 -44.8 75.7 85.9 69.7 119 119 A E H X<5S+ 0 0 126 -4,-1.4 3,-2.6 -3,-0.6 -1,-0.2 0.996 116.5 44.7 -55.2 -64.0 78.5 84.7 67.4 120 120 A D H 3<5S+ 0 0 6 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.891 119.2 41.0 -45.9 -48.7 76.3 81.9 66.0 121 121 A L T 3<5S- 0 0 0 -4,-3.3 -29,-0.3 -5,-0.3 -1,-0.3 0.360 105.5-133.3 -84.3 6.8 73.3 84.2 65.6 122 122 A Q T < 5 + 0 0 132 -3,-2.6 2,-0.2 -5,-0.2 -3,-0.2 0.905 68.9 116.6 39.6 54.1 75.7 86.8 64.3 123 123 A C S - 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0 0 8 32,-2.2 46,-0.1 -2,-0.6 41,-0.1 -0.992 41.8-150.8-143.4 145.5 47.6 76.1 89.4 260 102 B Q S S+ 0 0 27 39,-0.6 -1,-0.1 44,-0.4 40,-0.1 0.908 83.4 0.4 -83.6 -43.5 45.4 73.1 89.9 261 103 B A S S+ 0 0 37 38,-0.2 -2,-0.1 1,-0.1 3,-0.1 0.836 89.4 91.6-116.2 -75.5 43.3 74.4 92.6 262 104 B P S S- 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.077 76.7-134.3 -32.3 88.8 43.3 77.8 94.3 263 105 B K + 0 0 91 1,-0.1 4,-0.1 -3,-0.0 -2,-0.1 -0.305 30.9 177.6 -57.5 132.1 40.7 79.2 91.9 264 106 B M >> + 0 0 34 2,-0.1 3,-1.1 -5,-0.1 4,-0.8 0.467 49.6 102.0-115.6 -7.6 41.9 82.7 90.7 265 107 B R H >> S+ 0 0 61 1,-0.3 3,-1.8 2,-0.2 4,-0.5 0.936 84.8 56.6 -44.4 -50.6 39.3 83.9 88.2 266 108 B P H 34 S+ 0 0 99 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 0.824 111.6 39.5 -48.2 -41.2 37.9 86.1 91.0 267 109 B H H <> S+ 0 0 102 -3,-1.1 4,-1.2 1,-0.2 -2,-0.2 0.290 92.9 92.9 -97.5 8.4 41.1 87.9 91.7 268 110 B I H S+ 0 0 56 -4,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.854 104.9 52.5 -69.9 -34.2 42.4 93.0 90.3 271 113 B M H X S+ 0 0 47 -4,-1.2 4,-2.6 -3,-0.4 5,-0.2 0.955 108.9 49.5 -63.7 -50.0 45.8 91.6 89.4 272 114 B R H X S+ 0 0 30 -4,-2.0 4,-3.3 1,-0.2 -2,-0.2 0.921 105.5 58.5 -52.8 -49.4 45.7 93.3 86.0 273 115 B A H X S+ 0 0 36 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.905 112.3 39.5 -43.4 -54.9 44.8 96.6 87.7 274 116 B K H X S+ 0 0 99 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.857 113.4 51.8 -67.8 -43.4 48.0 96.5 89.8 275 117 B I H X S+ 0 0 5 -4,-2.6 4,-1.7 1,-0.2 6,-0.3 0.899 106.7 57.2 -65.1 -35.5 50.3 95.2 87.1 276 118 B A H X>S+ 0 0 4 -4,-3.3 5,-1.5 -5,-0.2 4,-0.6 0.941 109.5 44.1 -58.0 -51.7 49.0 98.0 84.9 277 119 B E H ><5S+ 0 0 121 -4,-1.6 3,-0.6 1,-0.2 -1,-0.2 0.869 109.7 54.1 -57.8 -47.6 50.0 100.7 87.4 278 120 B D H 3<5S+ 0 0 3 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.827 117.5 38.8 -62.3 -27.5 53.4 99.1 88.2 279 121 B L H 3<5S- 0 0 2 -4,-1.7 -29,-0.5 -3,-0.2 -1,-0.3 0.448 103.5-131.7-101.1 -3.1 54.1 99.2 84.5 280 122 B Q T <<5S+ 0 0 126 -4,-0.6 -3,-0.2 -3,-0.6 -4,-0.1 0.610 74.1 108.0 65.1 10.9 52.5 102.6 83.9 281 123 B C S - 0 0 99 -2,-0.1 3,-2.6 -3,-0.1 4,-0.1 -0.885 33.0 -96.0-123.2 153.7 46.8 100.6 81.1 283 125 B I G > S+ 0 0 93 -2,-0.3 3,-0.9 1,-0.3 -1,-0.0 0.632 116.0 66.4 -32.1 -26.4 44.7 97.6 82.0 284 126 B E G 3 S+ 0 0 88 1,-0.2 -1,-0.3 3,-0.0 -12,-0.0 0.797 93.7 52.4 -78.9 -26.7 44.3 96.8 78.3 285 127 B Q G < S+ 0 0 37 -3,-2.6 -32,-2.2 1,-0.1 2,-0.4 0.059 101.2 77.8 -93.8 26.1 47.9 95.9 77.4 286 128 B V E < -g 253 0C 0 -3,-0.9 2,-0.3 -34,-0.2 -32,-0.2 -0.874 57.3-179.9-137.3 102.0 47.9 93.4 80.3 287 129 B N E -g 254 0C 1 -34,-2.6 -32,-1.4 -2,-0.4 2,-0.3 -0.808 2.3-174.9-105.6 148.3 46.2 90.0 80.1 288 130 B V E +g 255 0C 6 -2,-0.3 2,-0.2 -34,-0.2 -32,-0.2 -0.945 9.3 168.5-141.5 115.4 46.2 87.4 82.9 289 131 B K E -g 256 0C 1 -34,-2.9 -32,-2.3 -2,-0.3 2,-0.3 -0.670 20.2-142.0-122.9 177.7 44.7 83.8 82.7 290 132 B A E +g 257 0C 20 -2,-0.2 2,-0.3 -34,-0.2 -32,-0.2 -0.975 18.2 170.0-146.8 129.8 44.7 80.6 84.7 291 133 B T E -g 258 0C 11 -34,-2.2 -32,-2.2 -2,-0.3 2,-0.3 -0.816 23.1-133.7-129.5 167.2 44.8 76.9 83.6 292 134 B T - 0 0 36 -2,-0.3 34,-0.6 -34,-0.2 -32,-0.2 -0.899 19.1-129.6-122.0 152.6 45.2 73.6 85.4 293 135 B T > - 0 0 4 -2,-0.3 3,-2.6 3,-0.2 7,-0.1 -0.093 55.1-108.0 -91.5 35.6 47.5 70.9 84.5 294 136 B E T 3 S- 0 0 31 1,-0.3 3,-0.1 32,-0.1 6,-0.1 0.842 72.4 -51.3 39.4 55.1 44.4 68.6 84.8 295 137 B K T 3 S+ 0 0 123 1,-0.2 -1,-0.3 4,-0.1 2,-0.2 0.465 112.8 117.0 68.9 4.2 45.5 66.9 88.0 296 138 B L <> + 0 0 23 -3,-2.6 4,-1.7 4,-0.1 -1,-0.2 -0.630 58.1 9.1-102.8 162.1 48.9 66.0 86.6 297 139 B G H > S- 0 0 8 -2,-0.2 4,-2.5 3,-0.2 5,-0.2 -0.041 106.4 -54.0 66.4-172.6 52.4 67.0 87.6 298 140 B F H 4>S+ 0 0 33 2,-0.2 5,-3.1 1,-0.2 6,-1.0 0.831 139.7 50.6 -74.2 -29.9 53.3 68.9 90.7 299 141 B T H >45S+ 0 0 9 3,-0.2 3,-1.0 4,-0.2 -39,-0.6 0.938 114.8 47.0 -70.3 -39.7 51.0 71.7 90.0 300 142 B G H 3<5S+ 0 0 4 -4,-1.7 -2,-0.2 1,-0.3 -3,-0.2 0.848 108.1 51.6 -67.2 -39.3 48.3 69.1 89.5 301 143 B R T 3<5S- 0 0 103 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.442 117.6-119.3 -77.3 3.0 49.2 67.1 92.6 302 144 B Q T < 5S+ 0 0 107 -3,-1.0 -3,-0.2 -6,-0.2 -2,-0.1 0.832 76.4 129.7 62.9 36.4 48.8 70.5 94.3 303 145 B E S S-L 340 0F 106 3,-2.2 3,-0.6 -2,-0.3 -2,-0.0 -0.984 72.8 -12.8-125.5 130.7 26.2 62.8 94.6 338 22 C G T 3 S- 0 0 84 -2,-0.4 2,-0.6 1,-0.3 -1,-0.1 0.783 127.1 -57.7 53.3 28.6 23.2 62.7 96.8 339 23 C G T 3 S+ 0 0 60 1,-0.3 -1,-0.3 0, 0.0 0, 0.0 -0.460 116.0 106.3 99.8 -58.5 21.0 62.8 93.7 340 24 C V B < S-L 337 0F 100 -3,-0.6 -3,-2.2 -2,-0.6 2,-0.7 -0.121 70.6-126.2 -57.0 148.3 22.4 66.1 92.3 341 25 C E - 0 0 147 -5,-0.2 -5,-0.2 -3,-0.1 -1,-0.1 -0.860 27.0-152.3 -99.6 113.5 24.7 66.1 89.3 342 26 C V - 0 0 66 -2,-0.7 -7,-0.6 -7,-0.4 2,-0.2 -0.685 4.8-138.2 -93.0 130.5 27.9 68.0 90.2 343 27 C P - 0 0 100 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.586 13.7-140.9 -81.1 149.5 30.0 69.9 87.5 344 28 C Y - 0 0 94 1,-0.2 2,-0.4 -2,-0.2 3,-0.0 0.954 62.5 -14.9 -76.4 -93.1 33.9 69.5 87.8 345 29 C H S > S- 0 0 60 1,-0.1 3,-2.9 35,-0.0 4,-0.3 -0.957 73.8 -96.1-123.2 146.4 35.9 72.8 87.0 346 30 C T T 3 S+ 0 0 52 -2,-0.4 34,-1.0 1,-0.3 3,-0.2 0.582 119.0 24.2 -15.5 -58.9 34.9 76.1 85.3 347 31 C G T 3> S+ 0 0 11 1,-0.1 4,-2.0 32,-0.1 -1,-0.3 -0.085 84.3 115.5-110.2 32.8 36.0 75.4 81.7 348 32 C F H <> S+ 0 0 50 -3,-2.9 4,-0.6 1,-0.2 -1,-0.1 0.801 74.9 58.0 -71.0 -28.5 36.0 71.5 81.8 349 33 C I H >4 S+ 0 0 48 -4,-0.3 3,-0.6 -3,-0.2 4,-0.5 0.953 110.9 41.6 -66.7 -47.2 33.3 71.5 79.2 350 34 C A H >4 S+ 0 0 0 28,-0.3 3,-1.7 1,-0.2 -2,-0.2 0.996 118.4 44.4 -57.8 -69.2 35.4 73.5 76.8 351 35 C H H >< S+ 0 0 29 -4,-2.0 3,-1.3 1,-0.3 -1,-0.2 0.451 88.8 91.5 -55.2 -4.4 38.7 71.5 77.5 352 36 C S T << S+ 0 0 59 -4,-0.6 -1,-0.3 -3,-0.6 -2,-0.2 0.911 70.5 71.3 -60.1 -41.3 36.8 68.2 77.4 353 37 C D T < S- 0 0 55 -3,-1.7 -1,-0.3 -4,-0.5 -2,-0.1 0.326 96.0-145.1 -60.5 13.1 37.7 68.0 73.7 354 38 C G < + 0 0 39 -3,-1.3 2,-0.7 1,-0.2 -1,-0.1 0.625 48.1 143.5 20.6 48.6 41.2 67.3 74.9 355 39 C D > - 0 0 49 1,-0.2 4,-2.3 -29,-0.1 5,-0.3 -0.719 25.1-178.5-110.5 76.5 42.9 69.2 72.0 356 40 C V H > S+ 0 0 11 -2,-0.7 4,-2.0 1,-0.2 5,-0.2 0.745 77.0 52.3 -47.9 -30.7 45.9 70.8 73.8 357 41 C A H > S+ 0 0 13 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.976 110.8 41.0 -76.4 -53.4 47.0 72.5 70.6 358 42 C L H > S+ 0 0 17 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.873 119.6 48.7 -62.9 -32.1 43.9 74.2 69.4 359 43 C H H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.894 110.8 47.8 -72.2 -42.0 43.2 75.2 73.1 360 44 C A H X S+ 0 0 0 -4,-2.0 4,-1.5 -5,-0.3 107,-0.2 0.882 115.5 47.1 -64.9 -39.4 46.8 76.5 73.8 361 45 C L H X S+ 0 0 0 -4,-2.6 4,-1.6 2,-0.2 -2,-0.2 0.926 107.1 56.1 -68.0 -45.8 46.5 78.5 70.5 362 46 C T H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 3,-0.4 0.929 110.4 45.6 -48.8 -53.6 43.1 79.8 71.3 363 47 C D H X S+ 0 0 0 -4,-2.0 4,-3.7 1,-0.2 -1,-0.2 0.785 108.1 54.6 -62.5 -34.7 44.4 81.3 74.6 364 48 C A H X S+ 0 0 0 -4,-1.5 4,-1.2 2,-0.2 -1,-0.2 0.789 110.0 50.1 -70.6 -25.5 47.5 82.8 73.1 365 49 C I H X S+ 0 0 0 -4,-1.6 4,-1.7 -3,-0.4 3,-0.3 0.969 116.2 38.9 -76.0 -51.5 45.2 84.6 70.7 366 50 C L H X>S+ 0 0 0 -4,-2.2 4,-3.9 1,-0.2 5,-1.8 0.905 109.7 62.3 -62.1 -43.8 43.0 85.9 73.4 367 51 C G H <5S+ 0 0 0 -4,-3.7 -1,-0.2 1,-0.2 -2,-0.2 0.879 108.1 43.9 -49.9 -40.2 46.0 86.6 75.7 368 52 C A H <5S+ 0 0 0 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.847 115.9 43.0 -76.6 -36.4 47.2 89.0 73.1 369 53 C A H <5S- 0 0 1 -4,-1.7 -2,-0.2 -50,-0.1 -1,-0.2 0.878 113.5-125.7 -73.2 -32.9 43.9 90.8 72.3 370 54 C A T <5 + 0 0 8 -4,-3.9 -3,-0.2 -5,-0.2 -4,-0.1 0.867 68.1 135.0 88.7 51.5 43.6 90.6 76.1 371 55 C L < - 0 0 25 -5,-1.8 2,-0.6 1,-0.3 6,-0.2 0.149 65.0-122.0-109.7 12.6 40.2 88.9 76.2 372 56 C G - 0 0 9 -6,-0.5 -1,-0.3 -5,-0.1 2,-0.3 -0.754 47.2 -56.8 89.3-117.7 41.3 86.5 78.9 373 57 C D >> - 0 0 6 -2,-0.6 3,-1.6 1,-0.1 4,-1.0 -0.911 57.3 -75.7-154.9 179.7 41.0 82.8 78.0 374 58 C I H >> S+ 0 0 0 1,-0.3 4,-1.8 -2,-0.3 3,-0.5 0.951 120.4 54.1 -51.7 -70.5 38.5 80.2 76.9 375 59 C G H 34 S+ 0 0 3 1,-0.2 -1,-0.3 2,-0.2 5,-0.2 0.585 103.7 64.5 -42.0 -9.9 36.5 79.5 80.1 376 60 C K H <4 S+ 0 0 94 -3,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.975 111.9 27.9 -78.4 -64.2 35.9 83.2 80.2 377 61 C L H << S+ 0 0 50 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.1 0.531 130.0 47.0 -72.4 -9.0 33.8 83.6 77.0 378 62 C F S < S- 0 0 19 -4,-1.8 -28,-0.3 -5,-0.2 -1,-0.3 -0.506 77.2-179.3-132.4 63.8 32.6 80.0 77.4 379 63 C P > - 0 0 23 0, 0.0 4,-2.0 0, 0.0 5,-0.3 -0.313 46.7-110.4 -64.5 149.3 31.6 79.6 81.1 380 64 C D T 4 S+ 0 0 30 -34,-1.0 -33,-0.1 1,-0.2 -5,-0.0 0.636 122.8 59.9 -54.7 -5.8 30.3 76.1 82.0 381 65 C T T >4 S+ 0 0 100 2,-0.1 3,-3.0 -35,-0.1 4,-0.2 0.929 110.5 29.9 -83.3 -78.1 27.1 78.2 82.2 382 66 C D G >4 S+ 0 0 93 1,-0.3 3,-1.0 2,-0.2 -2,-0.2 0.921 125.5 48.2 -43.1 -57.5 26.7 79.6 78.5 383 67 C M G 3< S+ 0 0 1 -4,-2.0 -1,-0.3 1,-0.3 -3,-0.1 0.294 74.1 115.3 -68.8 5.7 28.5 76.5 77.1 384 68 C Q G < S+ 0 0 103 -3,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.839 103.4 10.9 -42.1 -37.0 26.1 74.4 79.3 385 69 C Y S < S+ 0 0 191 -3,-1.0 -1,-0.3 -4,-0.2 -2,-0.2 0.233 103.8 119.8-125.4 3.1 25.0 73.3 75.8 386 70 C K S S- 0 0 115 -4,-0.1 2,-0.4 1,-0.1 -3,-0.0 -0.457 71.9 -91.8 -75.3 150.9 27.7 74.8 73.5 387 71 C N - 0 0 118 -2,-0.1 2,-3.1 1,-0.1 6,-0.2 -0.486 19.6-137.2 -75.6 123.0 29.8 72.4 71.3 388 72 C A + 0 0 36 -2,-0.4 2,-0.5 1,-0.1 -1,-0.1 -0.297 61.1 128.3 -68.1 59.0 33.0 70.9 72.5 389 73 C D >> - 0 0 80 -2,-3.1 3,-3.0 1,-0.1 4,-1.4 -0.849 46.7-159.7-124.3 93.1 34.8 71.4 69.1 390 74 C S H 3> S+ 0 0 5 -2,-0.5 4,-1.1 1,-0.3 -1,-0.1 0.649 89.1 63.0 -42.2 -27.4 38.0 73.3 69.8 391 75 C R H 3> S+ 0 0 51 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.777 103.2 47.8 -73.7 -30.2 38.1 74.4 66.2 392 76 C G H X> S+ 0 0 33 -3,-3.0 4,-3.0 2,-0.2 3,-0.6 0.959 109.6 51.5 -73.2 -53.0 34.9 76.3 66.6 393 77 C L H 3X S+ 0 0 10 -4,-1.4 4,-1.5 1,-0.3 -2,-0.2 0.780 108.8 54.7 -53.3 -28.9 36.2 78.0 69.8 394 78 C L H 3X S+ 0 0 0 -4,-1.1 4,-2.4 -5,-0.3 -1,-0.3 0.896 109.6 44.6 -71.1 -41.6 39.3 78.9 67.8 395 79 C R H X S+ 0 0 130 -4,-1.2 3,-2.4 1,-0.2 4,-1.5 0.998 103.8 41.6 -62.0 -63.4 36.3 86.5 65.7 400 84 C Q H 3X S+ 0 0 40 -4,-1.7 4,-1.7 1,-0.3 -1,-0.2 0.736 107.8 61.8 -55.1 -27.0 36.8 88.9 68.7 401 85 C V H 3<>S+ 0 0 0 -4,-1.3 5,-1.8 2,-0.2 -1,-0.3 0.486 105.2 50.7 -78.3 -7.8 40.5 89.5 67.7 402 86 C Q H X45S+ 0 0 77 -3,-2.4 3,-4.6 3,-0.2 -2,-0.2 0.864 101.9 56.7 -92.8 -55.6 39.0 90.9 64.5 403 87 C E H 3<5S+ 0 0 122 -4,-1.5 -2,-0.2 1,-0.3 -3,-0.1 0.889 108.5 49.6 -38.1 -54.9 36.5 93.3 66.3 404 88 C K T 3<5S- 0 0 83 -4,-1.7 -1,-0.3 1,-0.1 -2,-0.1 0.492 128.8-105.5 -65.8 -5.8 39.5 94.8 68.0 405 89 C G T < 5 + 0 0 29 -3,-4.6 2,-0.4 1,-0.2 -3,-0.2 0.928 64.8 154.8 82.7 49.9 41.1 95.1 64.6 406 90 C Y < - 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