==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-NOV-12 4I36 . COMPND 2 MOLECULE: 6-PHOSPHOFRUCTOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR R.MOSSER,M.REDDY,J.B.BRUNING,J.C.SACCHETTINI,G.D.REINHART . 1275 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40928.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 968 75.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 168 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 4.1 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 . 8 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 . 87 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 149 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 440 34.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 2.2 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 1 2 3 2 0 2 5 1 8 7 5 1 2 1 0 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 7 4 1 12 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 . 4 0 4 0 0 4 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 . 3 1 0 0 0 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 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 70 0, 0.0 3,-0.1 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0 134.3 39.2 -48.3 3.8 2 2 A K + 0 0 66 1,-0.3 31,-2.5 30,-0.1 2,-0.3 0.783 360.0 15.2 -81.1 -28.2 39.5 -50.1 0.5 3 3 A R E +a 33 0A 56 29,-0.2 92,-2.8 90,-0.1 93,-0.5 -0.982 62.3 179.1-154.9 130.9 36.3 -48.6 -0.9 4 4 A I E -a 34 0A 2 29,-3.3 31,-2.6 -2,-0.3 2,-0.3 -0.825 16.3-137.1-125.9 169.3 33.9 -45.8 -0.1 5 5 A G E -ab 35 97A 0 91,-3.0 93,-3.2 -2,-0.3 2,-0.4 -0.869 7.9-158.2-126.1 161.2 30.7 -44.4 -1.5 6 6 A V E +ab 36 98A 0 29,-2.1 31,-2.8 -2,-0.3 2,-0.3 -0.998 13.3 171.4-138.3 138.6 29.3 -41.0 -2.2 7 7 A L E -ab 37 99A 0 91,-2.5 93,-3.4 -2,-0.4 2,-0.4 -0.981 22.9-137.6-143.1 163.0 25.7 -39.7 -2.7 8 8 A T E + b 0 100A 0 61,-0.6 63,-0.3 29,-0.5 2,-0.3 -0.938 27.8 168.4-118.8 141.5 23.7 -36.5 -3.1 9 9 A S E + b 0 101A 14 91,-2.1 93,-0.7 -2,-0.4 96,-0.2 -0.979 45.2 48.1-149.6 154.9 20.4 -35.9 -1.3 10 10 A G S S- 0 0 55 -2,-0.3 91,-0.1 91,-0.2 -1,-0.1 0.541 107.7 -64.5 93.2 8.3 18.0 -33.0 -0.6 11 11 A G S S- 0 0 7 1105,-0.1 -2,-0.2 91,-0.1 91,-0.1 0.010 77.5 -41.9 91.6 157.7 17.7 -31.5 -4.0 12 12 A A + 0 0 5 58,-0.1 114,-0.3 -4,-0.1 1103,-0.1 -0.124 47.3 175.8 -68.1 144.1 20.2 -29.7 -6.3 13 13 A S > - 0 0 0 52,-0.1 3,-2.0 112,-0.1 4,-0.3 -0.982 39.4-107.1-141.3 135.3 22.8 -27.2 -5.2 14 14 A P T 3 S+ 0 0 0 0, 0.0 127,-0.2 0, 0.0 50,-0.1 -0.448 107.7 35.1 -63.1 127.2 25.4 -25.6 -7.5 15 15 A G T 3> S+ 0 0 0 48,-0.5 4,-2.1 50,-0.3 5,-0.2 0.240 77.5 113.7 110.6 -11.6 28.7 -27.1 -6.5 16 16 A M H <> S+ 0 0 0 -3,-2.0 4,-2.5 49,-0.2 5,-0.2 0.897 81.3 49.5 -54.4 -40.9 27.5 -30.6 -5.7 17 17 A N H > S+ 0 0 3 48,-0.7 4,-2.8 46,-0.5 -1,-0.2 0.877 107.4 53.1 -69.5 -37.5 29.4 -31.9 -8.7 18 18 A A H > S+ 0 0 0 43,-0.3 4,-1.8 45,-0.3 -1,-0.2 0.868 112.0 47.6 -57.2 -38.9 32.6 -30.1 -7.6 19 19 A A H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.876 111.5 48.3 -74.2 -39.5 32.1 -31.9 -4.3 20 20 A I H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.932 111.1 52.3 -62.4 -45.9 31.6 -35.3 -5.8 21 21 A R H X S+ 0 0 9 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.899 110.2 48.3 -55.5 -44.1 34.6 -34.7 -8.0 22 22 A S H X S+ 0 0 0 -4,-1.8 4,-3.1 2,-0.2 5,-0.3 0.921 110.2 50.0 -66.3 -47.1 36.7 -33.8 -4.9 23 23 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 5,-0.2 0.936 114.8 45.5 -54.4 -47.6 35.6 -36.9 -3.0 24 24 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.937 117.8 41.0 -64.7 -48.6 36.4 -39.1 -5.9 25 25 A R H X S+ 0 0 5 -4,-2.7 4,-2.3 -5,-0.2 -2,-0.2 0.891 114.0 52.4 -68.4 -41.2 39.8 -37.6 -6.7 26 26 A K H X S+ 0 0 2 -4,-3.1 4,-1.2 -5,-0.2 -1,-0.2 0.924 114.3 43.1 -62.0 -43.7 40.8 -37.3 -3.1 27 27 A A H ><>S+ 0 0 0 -4,-2.1 5,-2.6 -5,-0.3 3,-0.7 0.945 113.1 49.6 -68.1 -50.1 40.1 -40.9 -2.4 28 28 A I H ><5S+ 0 0 47 -4,-2.4 3,-1.6 1,-0.3 -1,-0.2 0.890 106.2 60.3 -56.1 -36.4 41.6 -42.3 -5.6 29 29 A Y H 3<5S+ 0 0 113 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.880 107.4 43.7 -56.5 -40.2 44.7 -40.2 -4.6 30 30 A H T <<5S- 0 0 85 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.298 125.7-101.3 -91.6 9.9 45.0 -42.1 -1.4 31 31 A G T < 5S+ 0 0 68 -3,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.521 78.2 138.4 84.7 6.7 44.4 -45.5 -3.2 32 32 A V < - 0 0 8 -5,-2.6 -1,-0.3 -6,-0.2 2,-0.3 -0.604 50.8-126.9 -85.1 142.9 40.8 -45.7 -2.1 33 33 A E E -a 3 0A 57 -31,-2.5 -29,-3.3 -2,-0.3 2,-0.4 -0.659 20.9-152.7 -84.4 145.1 38.0 -46.9 -4.4 34 34 A V E -a 4 0A 1 18,-0.5 18,-3.0 -2,-0.3 2,-0.5 -0.977 7.1-165.9-123.4 130.8 34.9 -44.7 -4.8 35 35 A Y E -aC 5 51A 37 -31,-2.6 -29,-2.1 -2,-0.4 2,-0.4 -0.937 18.3-132.0-113.8 132.0 31.4 -45.9 -5.7 36 36 A G E -aC 6 50A 0 14,-3.3 14,-2.1 -2,-0.5 2,-0.7 -0.667 11.2-155.9 -79.8 131.2 28.6 -43.6 -6.8 37 37 A V E > -aC 7 49A 0 -31,-2.8 3,-0.6 -2,-0.4 -29,-0.5 -0.944 18.5-151.6-104.0 113.0 25.3 -44.0 -5.1 38 38 A Y T 3 + 0 0 42 10,-2.4 10,-0.2 -2,-0.7 31,-0.2 -0.541 68.0 17.9 -86.7 146.9 22.6 -42.7 -7.5 39 39 A H T >> S- 0 0 59 29,-3.0 4,-1.2 -2,-0.2 3,-1.0 0.792 106.5-101.7 68.0 31.1 19.3 -41.2 -6.5 40 40 A G H <> S- 0 0 0 29,-0.7 4,-1.2 -3,-0.6 3,-0.2 -0.198 84.4 -17.1 62.1-145.7 20.3 -40.6 -2.9 41 41 A Y H 3> S+ 0 0 14 30,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.736 135.7 62.8 -65.6 -24.2 19.1 -42.9 -0.1 42 42 A A H <> S+ 0 0 32 -3,-1.0 4,-2.3 29,-0.6 -2,-0.2 0.936 105.9 43.9 -65.2 -46.5 16.4 -44.3 -2.5 43 43 A G H <>S+ 0 0 2 -4,-1.2 5,-3.4 2,-0.2 4,-0.5 0.757 109.6 58.8 -68.2 -25.4 19.1 -45.5 -4.9 44 44 A L H ><5S+ 0 0 0 -4,-1.2 3,-1.0 3,-0.2 -2,-0.2 0.961 109.5 41.5 -67.6 -51.9 21.1 -46.9 -1.9 45 45 A I H 3<5S+ 0 0 19 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.919 116.5 50.6 -58.0 -43.9 18.2 -49.1 -0.8 46 46 A A T 3<5S- 0 0 73 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.568 112.4-121.8 -73.0 -8.9 17.6 -50.0 -4.5 47 47 A G T < 5 + 0 0 18 -3,-1.0 2,-2.1 -4,-0.5 -3,-0.2 0.784 52.0 161.9 69.8 28.1 21.3 -50.9 -4.9 48 48 A N < + 0 0 74 -5,-3.4 -10,-2.4 -10,-0.2 2,-0.4 -0.528 26.5 143.3 -79.4 76.3 21.7 -48.3 -7.7 49 49 A I E +C 37 0A 20 -2,-2.1 2,-0.3 -12,-0.2 -12,-0.2 -0.922 24.1 167.8-129.6 140.1 25.4 -48.3 -7.3 50 50 A K E -C 36 0A 144 -14,-2.1 -14,-3.3 -2,-0.4 -2,-0.0 -0.971 38.5-100.7-156.9 136.7 28.3 -48.0 -9.7 51 51 A K E -C 35 0A 70 -2,-0.3 2,-0.6 -16,-0.3 -16,-0.3 -0.257 31.1-140.4 -56.2 136.3 32.1 -47.5 -9.5 52 52 A L - 0 0 4 -18,-3.0 -18,-0.5 -28,-0.0 2,-0.2 -0.918 17.3-157.6-101.6 120.2 33.3 -43.9 -10.2 53 53 A E > - 0 0 85 -2,-0.6 3,-1.6 1,-0.1 4,-0.4 -0.538 33.2-103.1 -90.3 160.4 36.5 -43.8 -12.2 54 54 A V G > S+ 0 0 30 1,-0.3 3,-0.9 -2,-0.2 -1,-0.1 0.836 123.8 51.8 -49.0 -38.2 38.9 -40.8 -12.4 55 55 A G G > S+ 0 0 44 1,-0.2 3,-1.3 2,-0.2 -1,-0.3 0.710 92.8 73.6 -75.0 -20.6 37.5 -39.9 -15.8 56 56 A D G < S+ 0 0 77 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.615 106.6 35.5 -70.6 -12.6 33.9 -40.0 -14.5 57 57 A V G X S+ 0 0 0 -3,-0.9 3,-0.8 -4,-0.4 4,-0.3 0.160 88.8 102.1-121.7 15.9 34.5 -36.7 -12.7 58 58 A G T < S+ 0 0 19 -3,-1.3 476,-0.2 1,-0.2 -2,-0.1 0.524 89.9 31.8 -81.2 -6.2 36.8 -35.1 -15.3 59 59 A D T 3 S+ 0 0 60 -4,-0.2 -1,-0.2 -3,-0.1 -4,-0.0 -0.143 102.0 75.3-141.6 42.9 34.3 -32.8 -16.8 60 60 A I X + 0 0 14 -3,-0.8 3,-1.9 -43,-0.1 -42,-0.1 0.500 56.4 96.6-131.8 -8.0 31.9 -31.9 -14.0 61 61 A I T 3 S+ 0 0 1 -4,-0.3 -43,-0.3 1,-0.3 443,-0.1 0.805 96.3 40.4 -60.4 -27.7 33.5 -29.4 -11.8 62 62 A H T 3 S+ 0 0 10 -45,-0.1 2,-0.4 441,-0.1 -1,-0.3 0.366 95.4 104.1-101.1 2.0 31.8 -26.6 -13.6 63 63 A R < - 0 0 55 -3,-1.9 -48,-0.5 192,-0.1 -46,-0.5 -0.692 63.8-134.2 -91.7 136.7 28.4 -28.2 -14.0 64 64 A G S S+ 0 0 9 -2,-0.4 191,-0.1 -50,-0.1 189,-0.1 -0.195 70.9 26.6 -70.4 175.2 25.4 -27.4 -12.0 65 65 A G S S- 0 0 3 187,-0.4 -48,-0.7 189,-0.3 2,-0.3 -0.315 97.5 -71.7 68.5-151.9 23.2 -30.1 -10.4 66 66 A T > - 0 0 17 1048,-0.3 3,-1.2 -50,-0.1 4,-0.1 -0.970 17.3-148.1-149.3 127.0 24.5 -33.5 -9.5 67 67 A I T 3 S+ 0 0 53 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.620 104.2 55.7 -69.0 -11.6 25.5 -36.4 -11.8 68 68 A L T 3 S- 0 0 0 -30,-0.1 -29,-3.0 1,-0.1 -28,-0.3 0.585 101.5-145.1 -94.9 -12.2 24.4 -38.7 -9.0 69 69 A Y < - 0 0 85 -3,-1.2 -29,-0.7 -31,-0.2 -61,-0.6 0.198 6.9-114.1 65.0 166.2 20.8 -37.3 -8.9 70 70 A T B +g 1117 0B 3 1046,-0.8 1048,-1.4 -31,-0.2 2,-0.3 -0.978 27.5 179.6-133.0 150.9 18.8 -36.9 -5.7 71 71 A A - 0 0 11 -2,-0.3 -29,-0.6 -63,-0.3 -30,-0.4 -0.961 31.6-114.5-150.9 132.4 15.5 -38.5 -4.6 72 72 A R - 0 0 177 -2,-0.3 3,-0.1 -32,-0.1 -2,-0.0 -0.380 32.3-174.5 -60.0 139.8 13.4 -38.2 -1.4 73 73 A C > + 0 0 23 1,-0.1 3,-1.1 -2,-0.1 4,-0.5 -0.664 22.6 167.5-145.7 87.2 13.3 -41.5 0.6 74 74 A P G > S+ 0 0 86 0, 0.0 3,-1.3 0, 0.0 7,-0.1 0.806 79.2 72.9 -63.1 -30.2 11.1 -41.7 3.6 75 75 A E G > S+ 0 0 90 1,-0.3 3,-0.8 2,-0.2 6,-0.5 0.796 91.9 55.0 -55.0 -31.3 11.7 -45.4 3.5 76 76 A F G < S+ 0 0 6 -3,-1.1 -1,-0.3 1,-0.3 6,-0.2 0.758 90.7 73.3 -75.9 -24.1 15.3 -44.7 4.8 77 77 A K G < S+ 0 0 82 -3,-1.3 2,-0.3 -4,-0.5 -1,-0.3 0.150 94.5 73.2 -74.2 21.5 13.8 -42.9 7.8 78 78 A T S <> S- 0 0 65 -3,-0.8 4,-2.3 1,-0.1 5,-0.2 -0.927 88.0-117.0-135.1 162.2 12.8 -46.4 9.1 79 79 A E H > S+ 0 0 138 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 0.918 113.4 48.6 -64.1 -47.3 14.6 -49.4 10.6 80 80 A E H > S+ 0 0 63 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.830 113.1 49.2 -65.1 -32.8 13.8 -51.8 7.8 81 81 A G H > S+ 0 0 0 -6,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.892 107.9 51.8 -73.4 -42.6 14.9 -49.3 5.1 82 82 A Q H X S+ 0 0 13 -4,-2.3 4,-2.9 -7,-0.2 -2,-0.2 0.849 108.1 55.3 -59.8 -34.3 18.2 -48.5 6.9 83 83 A K H X S+ 0 0 48 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.899 105.3 50.1 -67.0 -42.8 18.8 -52.3 6.9 84 84 A K H X S+ 0 0 86 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.881 112.4 49.3 -61.1 -38.8 18.3 -52.6 3.2 85 85 A G H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.967 110.8 47.6 -64.0 -55.5 20.8 -49.8 2.8 86 86 A I H X S+ 0 0 18 -4,-2.9 4,-2.5 1,-0.2 5,-0.2 0.904 112.4 51.5 -49.0 -46.2 23.4 -51.4 5.1 87 87 A E H X S+ 0 0 104 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.889 109.7 48.6 -62.6 -40.1 22.9 -54.6 3.2 88 88 A Q H X S+ 0 0 34 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.845 110.6 51.5 -69.4 -34.0 23.4 -52.9 -0.2 89 89 A L H <>S+ 0 0 0 -4,-2.4 5,-2.6 2,-0.2 4,-0.3 0.932 111.6 46.5 -66.2 -46.1 26.6 -51.3 1.1 90 90 A K H ><5S+ 0 0 119 -4,-2.5 3,-0.8 1,-0.2 -2,-0.2 0.856 109.1 54.5 -66.2 -35.9 28.0 -54.5 2.4 91 91 A K H 3<5S+ 0 0 143 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.823 112.2 44.5 -67.6 -30.0 27.1 -56.3 -0.9 92 92 A H T 3<5S- 0 0 41 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.379 113.7-117.8 -95.9 2.7 29.1 -53.7 -2.8 93 93 A G T < 5 + 0 0 28 -3,-0.8 2,-0.6 -4,-0.3 -3,-0.2 0.734 58.7 156.4 71.0 23.1 32.0 -53.7 -0.4 94 94 A I < - 0 0 2 -5,-2.6 -1,-0.2 -6,-0.2 -90,-0.2 -0.740 19.8-179.9 -87.8 121.9 31.4 -50.1 0.6 95 95 A E + 0 0 80 -92,-2.8 2,-0.3 -2,-0.6 -91,-0.2 0.589 64.0 15.3-100.7 -14.7 32.9 -49.4 4.0 96 96 A G - 0 0 1 -93,-0.5 -91,-3.0 21,-0.2 2,-0.4 -0.987 65.2-141.0-159.4 158.7 32.0 -45.7 4.4 97 97 A L E -bd 5 119A 1 21,-2.2 23,-2.2 -2,-0.3 2,-0.6 -0.974 4.9-152.9-134.2 132.5 29.8 -43.0 2.8 98 98 A V E -bd 6 120A 0 -93,-3.2 -91,-2.5 -2,-0.4 2,-0.6 -0.937 19.4-161.4-101.1 119.1 30.1 -39.4 1.9 99 99 A V E -bd 7 121A 0 21,-2.4 23,-3.5 -2,-0.6 2,-0.6 -0.895 4.6-168.6-104.9 114.2 26.7 -37.8 2.0 100 100 A I E +bd 8 122A 0 -93,-3.4 -91,-2.1 -2,-0.6 2,-0.3 -0.903 43.7 73.6-105.0 117.4 26.4 -34.4 0.1 101 101 A G E S-bd 9 123A 0 21,-2.7 23,-2.7 -2,-0.6 -91,-0.2 -0.973 74.6 -40.6 175.3-162.5 23.2 -32.6 0.8 102 102 A G >> - 0 0 8 -93,-0.7 3,-0.7 -2,-0.3 4,-0.7 -0.169 68.5 -82.5 -84.4-178.9 21.0 -30.5 3.1 103 103 A D H >> S+ 0 0 74 1,-0.2 4,-0.8 2,-0.2 3,-0.7 0.810 127.2 62.5 -54.2 -32.8 20.4 -30.8 6.9 104 104 A G H >> S+ 0 0 56 1,-0.2 3,-0.8 2,-0.2 4,-0.8 0.913 97.8 54.2 -58.7 -44.9 17.8 -33.5 6.1 105 105 A S H <> S+ 0 0 3 -3,-0.7 4,-1.1 1,-0.2 -1,-0.2 0.705 97.0 69.5 -64.0 -18.9 20.4 -35.8 4.5 106 106 A Y H S+ 0 0 1 -4,-1.8 5,-1.8 1,-0.2 -1,-0.2 0.852 106.2 49.8 -54.8 -39.3 24.4 -45.4 9.2 113 113 A T H ><5S+ 0 0 31 -4,-1.1 3,-2.5 -3,-0.5 -1,-0.2 0.910 102.7 59.6 -68.4 -42.6 27.3 -44.8 11.6 114 114 A E H 3<5S+ 0 0 122 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.803 104.3 52.4 -54.7 -30.8 25.5 -46.1 14.6 115 115 A H T 3<5S- 0 0 90 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.050 135.1 -90.4 -95.2 23.5 25.1 -49.4 12.7 116 116 A G T < 5S+ 0 0 59 -3,-2.5 -3,-0.2 1,-0.2 -2,-0.2 0.773 91.0 122.9 78.4 28.4 28.9 -49.4 12.1 117 117 A F < - 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0 0 55 -3,-2.2 -48,-0.5 192,-0.2 -46,-0.5 -0.700 62.5-136.6 -91.3 134.8 24.3 -0.4 -20.8 1023 64 D G S S+ 0 0 5 -2,-0.4 191,-0.1 -50,-0.1 189,-0.1 -0.128 70.3 31.0 -67.7 176.9 20.7 -1.7 -20.3 1024 65 D G S S- 0 0 4 187,-0.4 -48,-0.7 189,-0.3 2,-0.3 -0.285 96.1 -75.7 71.0-155.6 17.9 0.8 -19.8 1025 66 D T > - 0 0 18 -870,-0.2 3,-1.0 -50,-0.1 4,-0.1 -0.964 17.0-148.6-147.8 127.0 17.8 4.3 -21.3 1026 67 D I T 3 S+ 0 0 51 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.628 104.2 54.0 -68.6 -11.9 19.7 7.3 -20.1 1027 68 D L T 3 S- 0 0 0 -30,-0.1 -29,-2.9 1,-0.1 -28,-0.3 0.579 102.8-144.8 -96.8 -14.7 16.8 9.4 -21.4 1028 69 D Y < - 0 0 115 -3,-1.0 -29,-0.9 -31,-0.2 -61,-0.6 0.195 6.0-111.9 69.7 167.5 14.2 7.5 -19.3 1029 70 D T + 0 0 5 -872,-0.3 -870,-1.2 -31,-0.2 2,-0.3 -0.970 29.3 176.9-136.5 152.2 10.6 6.7 -20.3 1030 71 D A - 0 0 7 -63,-0.3 -29,-0.6 -2,-0.3 -30,-0.5 -0.963 33.2-105.2-157.5 136.0 7.2 7.9 -19.1 1031 72 D R - 0 0 135 -2,-0.3 -63,-0.0 -31,-0.1 -2,-0.0 -0.267 31.8-175.5 -56.0 142.0 3.5 7.3 -19.9 1032 73 D C > + 0 0 31 1,-0.1 3,-0.5 -31,-0.1 4,-0.1 -0.616 18.3 165.1-146.5 86.8 1.8 10.2 -21.7 1033 74 D P G > S+ 0 0 102 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 0.860 78.5 66.3 -61.0 -39.4 -1.9 9.9 -22.4 1034 75 D E G > S+ 0 0 48 1,-0.3 3,-1.9 2,-0.2 6,-0.9 0.821 89.8 64.4 -54.0 -34.2 -2.2 13.7 -23.1 1035 76 D F G < S+ 0 0 7 -3,-0.5 -1,-0.3 1,-0.3 6,-0.0 0.568 87.4 72.1 -70.6 -6.0 0.0 13.2 -26.2 1036 77 D K G < S+ 0 0 81 -3,-2.5 2,-0.3 -4,-0.1 -1,-0.3 0.298 95.5 68.4 -85.8 8.5 -2.9 11.1 -27.5 1037 78 D T S <> S- 0 0 62 -3,-1.9 4,-2.3 1,-0.1 5,-0.2 -0.893 92.3-111.9-127.8 158.6 -4.8 14.4 -27.9 1038 79 D E H > S+ 0 0 114 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.892 117.0 55.2 -50.4 -44.8 -4.6 17.4 -30.1 1039 80 D E H > S+ 0 0 124 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.918 108.3 45.9 -57.1 -49.7 -3.6 19.5 -27.1 1040 81 D G H > S+ 0 0 1 -6,-0.9 4,-2.6 1,-0.2 -5,-0.2 0.886 111.9 51.4 -63.6 -41.3 -0.6 17.3 -26.1 1041 82 D Q H X S+ 0 0 4 -4,-2.3 4,-2.4 -7,-0.4 -1,-0.2 0.910 110.9 49.1 -62.2 -40.8 0.7 17.1 -29.7 1042 83 D K H X S+ 0 0 85 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.915 111.6 48.0 -65.2 -44.8 0.5 21.0 -29.9 1043 84 D K H X S+ 0 0 85 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.909 110.7 52.9 -61.4 -41.5 2.3 21.4 -26.6 1044 85 D G H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.937 110.0 47.0 -57.7 -48.4 4.9 18.9 -27.8 1045 86 D I H X S+ 0 0 15 -4,-2.4 4,-3.0 1,-0.2 5,-0.3 0.900 107.3 57.4 -62.3 -41.8 5.5 20.8 -31.0 1046 87 D E H X S+ 0 0 124 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.894 108.6 47.0 -52.8 -44.1 5.7 24.1 -29.1 1047 88 D Q H X S+ 0 0 39 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.896 112.2 48.3 -69.9 -40.8 8.6 22.7 -27.0 1048 89 D L H <>S+ 0 0 0 -4,-2.0 5,-2.9 2,-0.2 3,-0.3 0.942 114.9 45.7 -61.7 -49.7 10.4 21.3 -30.0 1049 90 D K H ><5S+ 0 0 149 -4,-3.0 3,-1.9 1,-0.2 -2,-0.2 0.909 108.9 56.4 -59.5 -43.6 10.1 24.6 -31.9 1050 91 D K H 3<5S+ 0 0 154 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.819 110.9 44.1 -60.5 -31.3 11.1 26.5 -28.8 1051 92 D H T 3<5S- 0 0 37 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.292 115.5-115.4 -97.3 9.1 14.4 24.5 -28.6 1052 93 D G T < 5 + 0 0 32 -3,-1.9 2,-0.5 1,-0.2 -3,-0.2 0.789 58.6 159.8 61.1 30.4 15.0 24.8 -32.3 1053 94 D I < - 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