==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-NOV-09 3KTN . COMPND 2 MOLECULE: CARBOHYDRATE KINASE, PFKB FAMILY; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR L.SATYANARAYANA,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX . 340 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16898.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 8.5 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 0.9 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 . 22 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 30.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 0 2 1 0 0 1 0 1 1 0 2 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 3 1 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 PARALLEL BRIDGES PER LADDER . 1 1 1 1 1 0 0 1 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 . 1 0 1 0 0 0 0 0 1 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 -2 A S 0 0 112 0, 0.0 2,-0.2 0, 0.0 47,-0.1 0.000 360.0 360.0 360.0 46.1 39.2 24.9 16.8 2 -1 A L - 0 0 35 285,-0.1 2,-0.7 288,-0.1 47,-0.6 -0.469 360.0-132.4 -67.8 132.9 41.0 21.6 16.3 3 2 A K E -a 49 0A 69 -2,-0.2 127,-2.3 45,-0.1 128,-1.7 -0.819 29.0-169.3 -92.2 118.0 42.4 20.2 19.6 4 3 A I E -ab 50 131A 1 45,-2.7 47,-1.4 -2,-0.7 2,-0.3 -0.912 11.4-177.3-116.6 134.9 46.0 19.1 19.1 5 4 A A E -ab 51 132A 0 126,-2.3 128,-2.8 -2,-0.4 2,-0.4 -0.815 9.0-155.8-120.3 161.1 48.3 17.1 21.3 6 5 A A E -ab 52 133A 0 45,-1.7 47,-3.4 -2,-0.3 2,-0.6 -0.999 9.5-147.2-140.6 140.6 51.9 16.1 20.8 7 6 A F E +ab 53 134A 0 126,-2.8 128,-2.2 -2,-0.4 2,-0.3 -0.941 53.7 97.4-107.5 114.7 53.9 13.3 22.3 8 7 A G - 0 0 0 45,-1.8 2,-0.3 -2,-0.6 47,-0.3 -0.915 61.8 -57.6-168.8-163.4 57.5 14.4 22.7 9 8 A E - 0 0 3 -2,-0.3 28,-0.5 45,-0.1 2,-0.5 -0.772 24.1-150.2-108.8 144.5 60.5 15.7 24.5 10 9 A V - 0 0 7 -2,-0.3 77,-0.6 45,-0.3 2,-0.3 -0.945 23.7-175.9-109.9 131.1 61.3 18.9 26.4 11 10 A X E -Jk 33 87B 5 22,-3.8 22,-3.1 -2,-0.5 2,-0.5 -0.927 25.9-122.7-128.5 155.4 64.9 20.1 26.3 12 11 A L E -Jk 32 88B 10 75,-2.5 77,-2.1 -2,-0.3 2,-0.5 -0.815 24.9-160.4 -93.7 131.3 66.8 23.0 27.9 13 12 A R E -Jk 31 89B 5 18,-2.8 18,-2.0 -2,-0.5 2,-0.5 -0.969 1.8-163.0-115.1 128.7 68.6 25.3 25.4 14 13 A F E +Jk 30 90B 40 75,-2.6 77,-2.8 -2,-0.5 16,-0.2 -0.943 12.7 176.3-111.7 126.4 71.4 27.4 26.7 15 14 A T E -J 29 0B 9 14,-2.5 14,-2.0 -2,-0.5 77,-0.2 -0.989 26.0-135.4-135.2 128.7 72.5 30.4 24.5 16 15 A P - 0 0 1 0, 0.0 77,-0.3 0, 0.0 12,-0.2 -0.445 44.9 -94.2 -72.8 155.0 75.1 33.1 25.1 17 16 A P S > S- 0 0 14 0, 0.0 3,-2.1 0, 0.0 76,-0.1 -0.206 85.0 -8.8 -69.9 165.5 73.8 36.5 24.2 18 17 A E T 3 S- 0 0 144 1,-0.2 75,-0.2 -3,-0.1 0, 0.0 -0.250 124.9 -40.1 53.0-126.0 74.3 38.2 20.9 19 18 A Y T 3 S+ 0 0 93 73,-0.1 -1,-0.2 2,-0.0 76,-0.0 -0.019 96.8 140.6-120.1 26.7 76.8 36.2 18.7 20 19 A L < - 0 0 45 -3,-2.1 73,-0.3 1,-0.1 2,-0.2 -0.284 44.9-130.3 -72.4 154.3 79.1 35.4 21.6 21 20 A X >> - 0 0 77 71,-0.1 3,-1.7 1,-0.1 4,-1.0 -0.623 24.8-108.8-101.4 163.0 80.8 32.0 22.1 22 21 A L T 34 S+ 0 0 63 1,-0.3 3,-0.4 -2,-0.2 -1,-0.1 0.866 119.9 54.9 -56.7 -39.0 81.0 29.8 25.2 23 22 A E T 34 S+ 0 0 199 1,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.541 105.6 54.6 -74.1 -5.3 84.6 30.7 25.7 24 23 A Q T <4 S+ 0 0 110 -3,-1.7 2,-0.3 1,-0.2 -1,-0.2 0.705 114.6 15.7-100.4 -22.6 83.9 34.4 25.6 25 24 A T < - 0 0 17 -4,-1.0 -1,-0.2 -3,-0.4 0, 0.0 -0.998 46.8-146.1-153.5 154.5 81.3 34.7 28.4 26 25 A E S S+ 0 0 166 -2,-0.3 2,-0.1 -3,-0.1 -1,-0.1 0.516 73.4 108.4 -92.9 -9.7 79.7 33.0 31.3 27 26 A Q + 0 0 108 -10,-0.0 2,-0.3 -3,-0.0 -2,-0.1 -0.425 42.5 165.5 -73.2 142.4 76.4 34.6 30.5 28 27 A L - 0 0 74 -12,-0.2 2,-0.4 -2,-0.1 -14,-0.1 -0.980 32.3-143.9-152.0 158.2 73.5 32.6 29.1 29 28 A R E -J 15 0B 118 -14,-2.0 -14,-2.5 -2,-0.3 2,-0.4 -0.991 26.4-156.3-120.9 130.9 69.8 32.7 28.5 30 29 A X E +J 14 0B 75 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.877 14.0 177.1-110.5 145.2 68.1 29.3 29.0 31 30 A N E -J 13 0B 81 -18,-2.0 -18,-2.8 -2,-0.4 2,-0.7 -0.974 32.4-118.4-143.3 158.1 64.8 28.2 27.4 32 31 A F E +J 12 0B 17 -2,-0.3 -20,-0.2 -20,-0.2 2,-0.2 -0.887 51.5 150.1 -98.5 115.7 62.6 25.2 27.4 33 32 A V E +J 11 0B 2 -22,-3.1 -22,-3.8 -2,-0.7 2,-0.2 -0.667 10.8 142.8-132.3-172.4 62.3 24.0 23.8 34 33 A G > - 0 0 9 -24,-0.2 4,-3.3 -2,-0.2 5,-0.3 -0.587 62.8 -84.9 144.9 154.3 61.9 20.8 21.8 35 34 A T H > S+ 0 0 24 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.923 129.6 44.6 -49.6 -51.2 60.0 19.7 18.6 36 35 A G H > S+ 0 0 0 -27,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.847 114.9 48.8 -64.1 -34.9 56.8 19.2 20.5 37 36 A V H > S+ 0 0 0 -28,-0.5 4,-2.7 2,-0.2 5,-0.2 0.952 112.8 46.4 -69.8 -48.3 57.2 22.4 22.4 38 37 A N H X S+ 0 0 2 -4,-3.3 4,-2.0 2,-0.2 -2,-0.2 0.912 115.8 46.9 -59.6 -45.8 57.9 24.5 19.3 39 38 A L H X S+ 0 0 2 -4,-2.5 4,-2.3 -5,-0.3 5,-0.2 0.973 116.8 40.1 -61.0 -58.8 55.1 23.0 17.4 40 39 A L H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.846 112.3 57.4 -61.8 -35.6 52.4 23.3 20.1 41 40 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 -5,-0.2 -1,-0.2 0.934 110.2 43.3 -61.4 -46.9 53.6 26.8 21.2 42 41 A N H X S+ 0 0 0 -4,-2.0 4,-0.9 -5,-0.2 -2,-0.2 0.921 114.5 49.7 -65.6 -44.3 53.1 28.1 17.6 43 42 A L H <>S+ 0 0 0 -4,-2.3 5,-2.0 1,-0.2 3,-0.2 0.866 109.2 52.4 -62.9 -36.2 49.8 26.4 17.3 44 43 A A H ><5S+ 0 0 18 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.885 107.7 51.9 -67.0 -36.0 48.6 27.8 20.6 45 44 A H H 3<5S+ 0 0 63 -4,-1.8 276,-0.4 1,-0.3 -1,-0.2 0.712 103.6 57.3 -71.2 -18.9 49.6 31.2 19.4 46 45 A F T 3<5S- 0 0 4 -4,-0.9 -1,-0.3 -3,-0.2 -2,-0.2 0.322 126.8-108.6 -89.2 5.5 47.5 30.5 16.3 47 46 A Q T < 5S+ 0 0 171 -3,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.784 73.5 134.7 73.7 33.6 44.7 30.0 18.9 48 47 A L < - 0 0 13 -5,-2.0 2,-0.5 -8,-0.2 -1,-0.3 -0.756 63.4-104.3-105.2 157.1 44.2 26.3 18.8 49 48 A E E -a 3 0A 119 -47,-0.6 -45,-2.7 -2,-0.3 2,-0.3 -0.720 48.5-178.9 -82.6 127.1 43.9 24.2 22.0 50 49 A T E -a 4 0A 10 -2,-0.5 25,-2.3 23,-0.4 2,-0.3 -0.934 16.3-179.2-131.3 152.8 47.2 22.3 22.6 51 50 A A E -ac 5 75A 5 -47,-1.4 -45,-1.7 -2,-0.3 2,-0.5 -0.982 18.7-139.1-151.4 136.4 48.6 19.9 25.1 52 51 A L E -a 6 0A 0 23,-1.5 2,-0.7 -2,-0.3 26,-0.3 -0.841 7.6-154.4-101.7 131.2 52.0 18.2 25.5 53 52 A I E +a 7 0A 2 -47,-3.4 -45,-1.8 -2,-0.5 2,-0.3 -0.911 50.6 97.5-103.8 113.7 52.2 14.6 26.5 54 53 A T E -m 79 0C 0 24,-1.1 26,-2.3 -2,-0.7 2,-0.3 -0.930 64.3 -97.3-171.2-172.3 55.6 14.0 28.1 55 54 A K E -m 80 0C 25 -47,-0.3 57,-0.3 -2,-0.3 -45,-0.3 -0.956 24.5-175.0-129.0 149.2 57.4 13.7 31.5 56 55 A L E -m 81 0C 8 24,-2.8 26,-1.2 -2,-0.3 30,-0.1 -0.989 36.6 -97.9-139.2 143.8 59.4 16.2 33.6 57 56 A P - 0 0 2 0, 0.0 2,-1.9 0, 0.0 27,-0.2 -0.267 33.3-115.3 -62.4 149.1 61.2 15.5 36.8 58 57 A A S S+ 0 0 62 25,-0.6 2,-0.3 4,-0.1 23,-0.1 -0.546 82.6 94.9 -85.0 70.7 59.5 16.4 40.0 59 58 A N S > S- 0 0 56 -2,-1.9 4,-2.5 1,-0.0 5,-0.2 -0.887 94.4 -83.8-146.4 177.3 62.0 19.1 41.0 60 59 A R H > S+ 0 0 225 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.819 127.0 52.1 -58.7 -32.3 62.3 22.9 40.6 61 60 A L H > S+ 0 0 62 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.917 110.6 47.5 -70.5 -42.0 63.7 22.6 37.1 62 61 A G H > S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.893 111.8 51.3 -64.5 -38.4 60.8 20.4 36.1 63 62 A E H X S+ 0 0 89 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.873 108.3 50.7 -65.8 -37.7 58.4 22.9 37.7 64 63 A A H X S+ 0 0 44 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.856 108.0 56.0 -67.9 -32.2 60.0 25.8 35.8 65 64 A G H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.919 107.3 46.0 -65.6 -44.6 59.6 23.7 32.7 66 65 A K H X S+ 0 0 41 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.875 109.7 55.5 -65.7 -36.1 55.9 23.3 33.2 67 66 A A H X S+ 0 0 39 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.889 107.3 50.5 -61.9 -39.5 55.6 27.0 33.9 68 67 A A H X S+ 0 0 23 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.877 107.5 53.0 -66.3 -39.2 57.2 27.7 30.5 69 68 A L H <>S+ 0 0 0 -4,-1.8 5,-2.5 2,-0.2 4,-0.4 0.942 111.8 45.3 -62.0 -46.4 54.8 25.4 28.7 70 69 A R H ><5S+ 0 0 121 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.928 108.7 56.1 -62.9 -45.4 51.8 27.3 30.2 71 70 A K H 3<5S+ 0 0 190 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.879 105.5 52.7 -53.0 -41.1 53.4 30.6 29.4 72 71 A L T 3<5S- 0 0 22 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.582 125.8-105.2 -71.7 -11.2 53.6 29.6 25.8 73 72 A G T < 5S+ 0 0 47 -3,-2.0 -23,-0.4 -4,-0.4 2,-0.4 0.511 77.8 134.2 98.5 6.9 49.9 28.7 25.9 74 73 A I < - 0 0 3 -5,-2.5 -1,-0.3 -6,-0.2 -23,-0.2 -0.756 58.4-120.1 -93.2 133.7 50.4 24.9 26.1 75 74 A S B -c 51 0A 37 -25,-2.3 -23,-1.5 -2,-0.4 3,-0.2 -0.507 17.9-164.5 -70.4 138.5 48.4 22.9 28.6 76 75 A D > + 0 0 34 -2,-0.2 3,-1.7 -25,-0.2 -1,-0.1 0.178 57.8 111.4-107.6 13.9 50.6 21.0 31.0 77 76 A Q T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -24,-0.0 -24,-0.1 0.849 81.4 43.2 -57.1 -37.4 47.8 18.7 32.2 78 77 A W T 3 S+ 0 0 27 -26,-0.3 -24,-1.1 -3,-0.2 2,-0.8 0.150 84.7 109.1 -98.1 19.8 49.3 15.7 30.6 79 78 A V E < -m 54 0C 10 -3,-1.7 -24,-0.2 -26,-0.2 2,-0.1 -0.868 56.0-164.5 -94.8 111.2 52.9 16.4 31.7 80 79 A G E -m 55 0C 20 -26,-2.3 -24,-2.8 -2,-0.8 2,-0.4 -0.433 19.8-105.2 -94.7 170.4 53.7 13.8 34.3 81 80 A E E +m 56 0C 125 -26,-0.2 2,-0.3 -2,-0.1 3,-0.1 -0.776 54.0 133.5 -96.3 138.5 56.4 13.5 36.9 82 81 A K + 0 0 58 -26,-1.2 29,-0.1 -2,-0.4 33,-0.1 -0.925 47.3 3.2-176.1 151.7 59.3 11.1 36.4 83 82 A G - 0 0 22 -2,-0.3 -25,-0.6 -26,-0.1 -1,-0.1 -0.103 66.7-109.0 63.5-160.3 63.1 10.9 36.5 84 83 A D S S+ 0 0 136 25,-0.4 2,-0.2 -27,-0.2 -1,-0.1 0.443 83.2 76.1-143.0 -21.4 65.4 13.7 37.6 85 84 A H - 0 0 72 24,-0.5 26,-2.3 -24,-0.0 2,-0.4 -0.664 53.5-157.8-105.7 153.4 67.1 14.8 34.5 86 85 A I - 0 0 8 -2,-0.2 -75,-0.1 24,-0.2 20,-0.1 -0.991 28.1-115.9-127.0 136.2 66.2 17.0 31.5 87 86 A G E +k 11 0B 0 -77,-0.6 -75,-2.5 -2,-0.4 2,-0.3 -0.291 42.3 175.7 -65.9 157.4 68.0 16.8 28.1 88 87 A S E -k 12 0B 8 18,-0.4 17,-2.7 -77,-0.3 2,-0.3 -0.985 20.3-166.5-158.3 167.3 69.8 19.9 27.0 89 88 A F E -kL 13 104B 11 -77,-2.1 -75,-2.6 -2,-0.3 2,-0.4 -0.986 20.2-127.5-156.1 155.4 72.0 21.6 24.5 90 89 A F E -kL 14 103B 44 13,-2.6 13,-2.4 -2,-0.3 2,-0.5 -0.843 18.8-161.7-104.7 142.7 74.1 24.7 24.0 91 90 A A E - L 0 102B 0 -77,-2.8 2,-0.8 -2,-0.4 11,-0.2 -0.940 4.7-168.9-130.6 110.6 73.7 26.9 21.0 92 91 A E E - L 0 101B 29 9,-2.7 9,-2.4 -2,-0.5 2,-0.2 -0.881 29.2-127.4 -99.1 110.7 76.4 29.4 20.0 93 92 A X - 0 0 12 -2,-0.8 7,-0.1 -73,-0.3 180,-0.1 -0.373 22.5-148.6 -65.6 127.2 74.9 31.7 17.4 94 93 A G - 0 0 11 -2,-0.2 2,-0.3 178,-0.1 6,-0.1 -0.190 5.8-154.3 -84.3-178.7 76.9 32.0 14.2 95 94 A Y B > -N 98 0D 152 3,-1.4 3,-2.6 4,-0.1 177,-0.1 -0.956 56.5 -27.7-158.4 137.0 77.2 35.0 11.9 96 95 A G T 3 S- 0 0 72 -2,-0.3 -2,-0.1 1,-0.3 0, 0.0 -0.274 132.7 -10.9 53.7-129.5 78.1 35.2 8.2 97 96 A I T 3 S+ 0 0 177 2,-0.1 -1,-0.3 -3,-0.1 -3,-0.0 0.558 114.1 99.1 -80.0 -5.5 80.2 32.2 7.2 98 97 A R B < S-N 95 0D 91 -3,-2.6 -3,-1.4 1,-0.0 3,-0.1 -0.722 76.2-134.0 -82.2 113.0 80.8 31.3 10.9 99 98 A P - 0 0 82 0, 0.0 2,-0.3 0, 0.0 -4,-0.1 -0.221 16.1-104.9 -67.3 155.9 78.3 28.5 11.5 100 99 A T - 0 0 47 -6,-0.1 2,-0.5 -7,-0.1 -7,-0.2 -0.605 37.5-141.9 -75.5 139.2 76.0 28.2 14.5 101 100 A Q E -L 92 0B 102 -9,-2.4 -9,-2.7 -2,-0.3 2,-0.5 -0.930 15.7-170.0-114.4 119.5 77.3 25.5 16.9 102 101 A V E -L 91 0B 52 -2,-0.5 2,-0.5 -11,-0.2 -11,-0.2 -0.907 2.1-172.5-107.4 128.0 75.0 23.2 18.7 103 102 A T E -L 90 0B 71 -13,-2.4 -13,-2.6 -2,-0.5 2,-0.2 -0.958 12.4-149.5-124.2 113.4 76.5 21.0 21.5 104 103 A Y E -L 89 0B 93 -2,-0.5 -15,-0.3 -15,-0.2 2,-0.2 -0.474 6.5-160.6 -81.9 149.8 74.2 18.3 23.0 105 104 A Q - 0 0 114 -17,-2.7 -17,-0.1 1,-0.2 -1,-0.0 -0.472 55.8 -40.1-111.6-173.2 74.4 17.1 26.6 106 105 A N + 0 0 60 -2,-0.2 -18,-0.4 1,-0.2 -1,-0.2 -0.282 62.1 163.7 -55.4 128.2 72.9 13.8 27.9 107 106 A R > + 0 0 57 -20,-0.2 3,-1.1 -3,-0.1 6,-0.3 0.717 61.6 60.1-116.7 -35.4 69.6 13.2 26.3 108 107 A H T 3 S+ 0 0 93 1,-0.2 -2,-0.1 33,-0.1 -21,-0.0 0.721 96.8 60.5 -72.8 -20.9 68.6 9.6 26.9 109 108 A Q T 3 S+ 0 0 109 4,-0.1 -24,-0.5 5,-0.1 -25,-0.4 0.220 83.8 120.6 -89.9 16.5 68.7 9.6 30.7 110 109 A S S <> S- 0 0 3 -3,-1.1 4,-1.6 -26,-0.1 -24,-0.2 -0.248 81.9-104.2 -77.0 167.0 66.0 12.3 30.7 111 110 A A T 4 S+ 0 0 2 -26,-2.3 4,-0.2 1,-0.2 -55,-0.2 0.865 125.5 45.0 -56.3 -39.1 62.5 12.0 32.4 112 111 A F T >4 S+ 0 0 4 -57,-0.3 3,-1.1 -27,-0.2 -1,-0.2 0.899 109.4 55.7 -73.4 -40.4 61.0 11.5 28.9 113 112 A G T 34 S+ 0 0 2 -6,-0.3 32,-0.4 1,-0.2 31,-0.3 0.736 109.6 45.0 -64.7 -25.6 63.7 9.0 27.9 114 113 A I T 3< S+ 0 0 56 -4,-1.6 2,-0.3 30,-0.1 -1,-0.2 0.360 93.2 99.1-100.4 3.8 63.1 6.7 30.8 115 114 A S < - 0 0 0 -3,-1.1 2,-0.2 -4,-0.2 33,-0.2 -0.682 55.7-158.9 -93.3 147.2 59.3 6.7 30.6 116 115 A E > - 0 0 59 -2,-0.3 3,-2.9 31,-0.1 4,-0.4 -0.758 36.2 -93.0-121.4 167.8 57.3 3.9 28.9 117 116 A A G > S+ 0 0 16 27,-0.4 3,-1.7 1,-0.3 5,-0.3 0.810 121.2 61.5 -46.7 -37.8 53.9 3.5 27.4 118 117 A K G 3 S+ 0 0 168 1,-0.3 -1,-0.3 3,-0.1 -3,-0.0 0.664 95.0 62.7 -68.2 -14.3 52.5 2.2 30.7 119 118 A D G < S+ 0 0 46 -3,-2.9 2,-0.4 2,-0.0 -1,-0.3 0.576 98.1 69.8 -84.7 -9.1 53.4 5.5 32.3 120 119 A Y S < S- 0 0 14 -3,-1.7 2,-1.4 -4,-0.4 3,-0.2 -0.914 71.2-145.1-115.5 136.4 50.9 7.3 30.0 121 120 A D > + 0 0 93 -2,-0.4 4,-1.8 1,-0.2 3,-0.3 -0.535 32.8 164.5 -93.4 68.8 47.1 7.1 30.0 122 121 A F H > + 0 0 5 -2,-1.4 4,-3.0 -5,-0.3 5,-0.3 0.833 69.4 60.8 -54.4 -37.6 46.9 7.4 26.2 123 122 A E H > S+ 0 0 88 -3,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.950 108.0 43.3 -55.2 -52.7 43.2 6.2 26.3 124 123 A A H 4 S+ 0 0 40 -3,-0.3 4,-0.3 2,-0.2 -1,-0.2 0.854 116.2 48.1 -62.9 -37.6 42.2 9.1 28.4 125 124 A F H >< S+ 0 0 25 -4,-1.8 3,-2.5 1,-0.2 4,-0.4 0.959 107.5 52.8 -69.5 -52.2 44.2 11.6 26.4 126 125 A L H >< S+ 0 0 2 -4,-3.0 3,-1.2 1,-0.3 -1,-0.2 0.815 99.6 66.1 -53.2 -32.5 43.1 10.5 22.9 127 126 A A T 3< S+ 0 0 67 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.669 106.3 42.0 -65.4 -16.1 39.5 10.9 24.2 128 127 A E T < S+ 0 0 111 -3,-2.5 2,-0.3 -4,-0.3 -1,-0.2 0.339 106.9 67.2-114.5 7.4 40.0 14.7 24.4 129 128 A V < - 0 0 7 -3,-1.2 -125,-0.2 -4,-0.4 3,-0.1 -0.914 52.8-160.1-128.3 155.4 42.0 15.4 21.3 130 129 A D S S+ 0 0 66 -127,-2.3 32,-2.1 -2,-0.3 2,-0.3 0.614 84.2 25.9-103.2 -20.6 41.2 15.4 17.5 131 130 A X E -bd 4 162A 1 -128,-1.7 -126,-2.3 30,-0.2 2,-0.4 -0.997 62.2-164.7-145.4 145.3 44.8 15.2 16.4 132 131 A V E -bd 5 163A 1 30,-2.6 32,-2.5 -2,-0.3 2,-0.6 -0.993 8.1-153.2-136.4 128.7 48.1 14.0 17.8 133 132 A H E -bd 6 164A 2 -128,-2.8 -126,-2.8 -2,-0.4 2,-0.7 -0.892 7.2-156.3-103.7 123.5 51.6 14.7 16.6 134 133 A I E -bd 7 165A 0 30,-3.1 32,-1.0 -2,-0.6 2,-0.3 -0.884 19.9-131.1-101.5 113.1 54.2 12.1 17.4 135 134 A C > - 0 0 0 -128,-2.2 3,-2.4 -2,-0.7 4,-0.5 -0.471 9.1-133.5 -68.2 125.1 57.7 13.7 17.4 136 135 A G T >> S+ 0 0 0 30,-0.4 3,-1.0 -2,-0.3 4,-0.6 0.749 103.0 70.4 -48.1 -28.7 60.2 11.7 15.3 137 136 A I H >> S+ 0 0 10 1,-0.2 4,-2.6 2,-0.2 3,-1.2 0.853 86.0 67.3 -59.9 -34.1 62.6 12.0 18.2 138 137 A S H <> S+ 0 0 0 -3,-2.4 4,-0.6 1,-0.3 -1,-0.2 0.849 96.5 55.0 -53.7 -37.8 60.5 9.6 20.2 139 138 A L H <4 S+ 0 0 0 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.730 119.4 28.9 -71.1 -22.7 61.4 6.8 17.7 140 139 A S H << S+ 0 0 48 -3,-1.2 -2,-0.2 -4,-0.6 -1,-0.2 0.636 100.2 78.4-112.9 -18.9 65.1 7.2 18.2 141 140 A L H < S- 0 0 27 -4,-2.6 2,-0.3 1,-0.2 -3,-0.1 0.982 109.8 -24.8 -56.6 -67.3 65.7 8.5 21.7 142 141 A T X - 0 0 26 -4,-0.6 4,-2.4 1,-0.1 -1,-0.2 -0.950 58.1-108.0-143.7 165.1 65.2 5.2 23.6 143 142 A E H > S+ 0 0 130 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.880 120.3 54.4 -60.8 -35.9 63.5 1.9 23.2 144 143 A K H > S+ 0 0 86 -31,-0.3 4,-1.7 2,-0.2 -27,-0.4 0.901 110.1 42.6 -66.5 -42.3 61.0 3.0 25.9 145 144 A T H > S+ 0 0 0 -32,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.845 115.4 52.6 -72.3 -31.8 60.1 6.3 24.1 146 145 A R H X S+ 0 0 21 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.950 109.3 46.9 -66.9 -48.6 59.9 4.3 20.8 147 146 A D H X S+ 0 0 56 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.861 113.5 50.1 -61.4 -35.5 57.6 1.7 22.2 148 147 A A H X S+ 0 0 0 -4,-1.7 4,-2.3 -33,-0.2 -1,-0.2 0.908 109.9 49.8 -69.6 -41.4 55.4 4.4 23.7 149 148 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.933 111.5 48.2 -62.8 -46.7 55.3 6.3 20.4 150 149 A L H X S+ 0 0 5 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.924 112.1 48.9 -60.3 -46.3 54.3 3.2 18.4 151 150 A I H X S+ 0 0 58 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.903 111.0 51.0 -61.1 -41.3 51.6 2.3 20.9 152 151 A L H X S+ 0 0 1 -4,-2.3 4,-3.3 2,-0.2 -1,-0.2 0.898 109.9 49.3 -63.6 -41.5 50.2 5.8 20.8 153 152 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.943 112.1 47.8 -63.1 -48.7 50.1 5.9 17.0 154 153 A Q H X S+ 0 0 87 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.934 115.7 45.5 -56.9 -48.2 48.2 2.5 16.9 155 154 A K H X S+ 0 0 70 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.943 110.2 52.6 -61.4 -50.0 45.8 3.7 19.6 156 155 A A H <>S+ 0 0 0 -4,-3.3 5,-3.5 1,-0.2 -1,-0.2 0.885 109.4 51.6 -53.4 -40.7 45.3 7.1 17.9 157 156 A H H ><5S+ 0 0 102 -4,-2.4 3,-1.6 3,-0.2 -1,-0.2 0.932 107.6 51.4 -62.3 -46.7 44.5 5.2 14.7 158 157 A A H 3<5S+ 0 0 71 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.917 110.0 48.4 -56.6 -47.3 41.9 3.0 16.5 159 158 A Y T 3<5S- 0 0 79 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.451 116.1-120.3 -73.4 1.1 40.2 6.1 18.0 160 159 A Q T < 5 + 0 0 182 -3,-1.6 2,-0.3 -5,-0.2 -3,-0.2 0.862 58.6 157.7 61.5 35.7 40.3 7.4 14.4 161 160 A K < - 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