==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 31-MAY-05 1ZUI . COMPND 2 MOLECULE: SHIKIMATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR W.C.CHENG,Y.N.CHANG,W.C.WANG . 158 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8528.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 79.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 13 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 41.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.5 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 0 0 0 1 1 1 1 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 Q 0 0 156 0, 0.0 90,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 42.2 24.9 17.5 -8.9 2 3 A H E -a 91 0A 7 88,-0.7 90,-2.5 70,-0.2 2,-0.8 -0.304 360.0-108.3 -47.9 152.4 25.4 16.1 -5.6 3 4 A L E -ab 92 74A 21 70,-2.4 72,-2.6 88,-0.2 2,-0.6 -0.904 42.7-166.5 -94.9 102.9 27.5 18.1 -3.2 4 5 A V E -ab 93 75A 0 88,-2.6 90,-2.4 -2,-0.8 2,-0.4 -0.869 8.5-155.8-106.1 119.6 30.6 16.1 -3.0 5 6 A L E +ab 94 76A 0 70,-2.0 72,-0.7 -2,-0.6 2,-0.3 -0.733 20.4 175.4 -86.5 129.1 33.2 16.7 -0.2 6 7 A I E +a 95 0A 0 88,-2.0 90,-3.4 -2,-0.4 2,-0.3 -0.911 19.8 85.8-130.9 167.1 36.8 15.8 -0.9 7 8 A G S S- 0 0 0 -2,-0.3 74,-0.2 71,-0.3 90,-0.1 -0.837 70.7 -33.5 134.1-168.1 40.2 15.9 0.6 8 9 A F > - 0 0 4 88,-0.4 3,-2.3 -2,-0.3 5,-0.3 -0.299 69.8 -80.3 -93.8 162.5 42.3 14.0 3.0 9 10 A M T 3 S+ 0 0 33 1,-0.3 -1,-0.2 2,-0.1 98,-0.2 -0.327 116.7 24.2 -62.8 129.7 41.4 12.0 6.1 10 11 A G T 3 S+ 0 0 17 96,-0.1 -1,-0.3 -3,-0.1 96,-0.1 0.451 84.0 113.3 101.1 3.8 40.8 14.2 9.1 11 12 A S S < S- 0 0 6 -3,-2.3 -2,-0.1 95,-0.1 -3,-0.1 0.438 93.0-106.2 -85.4 -4.3 40.0 17.3 7.1 12 13 A G > + 0 0 22 -4,-0.2 4,-2.3 -5,-0.1 5,-0.2 0.721 69.3 144.7 101.4 27.5 36.4 17.0 8.5 13 14 A K H > S+ 0 0 15 -5,-0.3 4,-3.6 2,-0.2 5,-0.2 0.963 70.2 48.4 -61.0 -53.9 34.3 15.8 5.5 14 15 A S H > S+ 0 0 69 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.829 113.9 46.7 -64.3 -39.7 31.8 13.5 7.3 15 16 A S H > S+ 0 0 64 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.955 113.6 46.9 -67.3 -51.4 31.0 16.1 9.9 16 17 A L H X S+ 0 0 2 -4,-2.3 4,-3.7 1,-0.2 5,-0.3 0.949 112.3 54.1 -47.4 -46.6 30.6 18.8 7.3 17 18 A A H X S+ 0 0 0 -4,-3.6 4,-2.2 2,-0.2 -2,-0.2 0.898 106.3 47.8 -55.1 -44.4 28.5 16.4 5.4 18 19 A Q H X S+ 0 0 128 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.953 115.2 47.9 -66.3 -42.2 26.1 15.6 8.2 19 20 A E H X S+ 0 0 71 -4,-2.0 4,-3.0 2,-0.2 5,-0.2 0.932 112.0 49.0 -58.9 -53.1 25.7 19.5 8.8 20 21 A L H X S+ 0 0 0 -4,-3.7 4,-2.4 1,-0.2 -1,-0.2 0.904 109.9 50.9 -59.5 -44.8 25.2 20.3 5.1 21 22 A G H X>S+ 0 0 2 -4,-2.2 5,-1.4 -5,-0.3 4,-1.0 0.969 113.5 45.9 -54.0 -51.8 22.5 17.6 4.7 22 23 A L H ><5S+ 0 0 126 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.966 115.0 46.0 -54.6 -56.6 20.7 18.9 7.7 23 24 A A H 3<5S+ 0 0 58 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.817 126.1 30.6 -54.7 -32.7 21.0 22.6 6.6 24 25 A L H 3<5S- 0 0 69 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.380 104.1-126.3-110.2 4.5 19.9 21.8 3.1 25 26 A K T <<5 + 0 0 197 -3,-1.2 2,-0.3 -4,-1.0 -3,-0.2 0.933 61.8 139.6 26.6 67.7 17.7 18.8 3.9 26 27 A L < - 0 0 50 -5,-1.4 2,-0.3 -6,-0.2 -1,-0.2 -0.866 58.7 -99.9-116.6 149.2 19.5 16.6 1.5 27 28 A E E -c 73 0A 143 45,-0.6 47,-2.9 -2,-0.3 2,-0.5 -0.611 35.6-137.7 -70.2 143.5 20.3 13.0 2.1 28 29 A V E -c 74 0A 55 -2,-0.3 2,-0.3 45,-0.2 47,-0.2 -0.946 19.4-176.9-113.5 122.5 23.9 12.2 3.1 29 30 A L E -c 75 0A 40 45,-3.0 47,-3.0 -2,-0.5 2,-0.5 -0.810 11.5-159.9-109.2 153.5 26.0 9.4 1.9 30 31 A D E > -c 76 0A 27 -2,-0.3 4,-2.4 45,-0.2 47,-0.2 -0.961 8.5-154.3-131.8 108.6 29.5 8.5 3.0 31 32 A T H > S+ 0 0 2 45,-3.5 4,-2.1 -2,-0.5 5,-0.2 0.884 93.3 47.5 -57.1 -37.9 31.4 6.3 0.5 32 33 A D H > S+ 0 0 20 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.896 113.8 49.8 -69.1 -42.4 33.8 4.6 2.9 33 34 A M H > S+ 0 0 84 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.866 108.7 52.0 -60.7 -40.2 30.9 3.8 5.2 34 35 A I H X S+ 0 0 27 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.922 113.8 43.6 -69.5 -36.5 28.8 2.4 2.4 35 36 A I H X S+ 0 0 4 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.952 111.7 51.7 -70.5 -47.9 31.6 0.0 1.4 36 37 A S H X>S+ 0 0 16 -4,-2.8 4,-2.3 1,-0.3 5,-0.9 0.947 113.6 46.5 -55.7 -37.9 32.5 -1.0 4.8 37 38 A E H <5S+ 0 0 143 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.856 110.9 48.2 -86.1 -23.4 29.0 -1.9 5.4 38 39 A R H <5S+ 0 0 134 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.880 118.1 43.3 -71.2 -37.8 28.3 -3.7 2.3 39 40 A V H <5S- 0 0 44 -4,-2.7 -2,-0.2 2,-0.2 -3,-0.2 0.752 101.8-132.5 -80.8 -23.3 31.5 -5.8 2.7 40 41 A G T <5S+ 0 0 61 -4,-2.3 2,-0.3 1,-0.3 -3,-0.2 0.805 73.6 96.2 76.5 26.4 31.0 -6.4 6.5 41 42 A L S - 0 0 31 -2,-0.3 4,-2.5 1,-0.1 70,-0.2 -0.331 38.9-110.2 -63.7 163.2 36.2 -2.1 8.5 43 44 A V H > S+ 0 0 3 68,-0.6 4,-2.3 2,-0.2 69,-0.2 0.852 123.9 59.0 -68.7 -37.1 38.1 -0.2 5.7 44 45 A R H > S+ 0 0 100 67,-1.8 4,-2.8 2,-0.2 -1,-0.2 0.965 108.4 43.4 -46.7 -59.3 41.2 -1.1 7.7 45 46 A E H >>S+ 0 0 83 66,-0.3 4,-3.1 2,-0.2 5,-0.6 0.868 108.1 59.4 -64.7 -31.5 40.3 -4.9 7.4 46 47 A I H X>S+ 0 0 0 -4,-2.5 4,-2.8 3,-0.2 5,-1.2 0.976 111.3 40.8 -56.3 -54.2 39.4 -4.4 3.7 47 48 A F H X5S+ 0 0 22 -4,-2.3 4,-0.8 3,-0.2 -2,-0.2 0.934 121.5 42.8 -51.7 -49.5 43.0 -3.2 3.2 48 49 A E H <5S+ 0 0 105 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.952 128.2 26.8 -63.8 -51.4 44.4 -5.9 5.5 49 50 A E H <5S+ 0 0 137 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.797 136.4 21.5 -88.9 -30.3 42.3 -8.8 4.3 50 51 A L H <X< - 0 0 27 -5,-1.2 4,-1.8 -4,-0.8 3,-1.0 0.321 25.9 -85.5 90.0 150.5 44.0 -5.4 -0.5 52 53 A E H 3> S+ 0 0 56 1,-0.3 4,-3.2 2,-0.2 5,-0.3 0.837 120.3 58.2 -63.7 -40.5 43.9 -1.8 -1.7 53 54 A D H 3> S+ 0 0 133 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.823 106.4 48.6 -64.8 -31.8 43.1 -2.5 -5.3 54 55 A N H <> S+ 0 0 77 -3,-1.0 4,-2.2 -4,-0.4 -1,-0.2 0.902 111.7 49.5 -70.5 -40.9 40.0 -4.4 -4.4 55 56 A F H X S+ 0 0 3 -4,-1.8 4,-3.2 1,-0.2 -2,-0.2 0.959 110.0 53.1 -52.4 -47.5 38.9 -1.5 -2.1 56 57 A R H X S+ 0 0 28 -4,-3.2 4,-3.0 1,-0.3 5,-0.2 0.897 107.2 51.8 -64.8 -30.7 39.7 0.9 -5.0 57 58 A M H X S+ 0 0 77 -4,-1.7 4,-2.3 -5,-0.3 -1,-0.3 0.934 106.2 51.7 -73.1 -41.9 37.4 -1.2 -7.2 58 59 A F H X S+ 0 0 64 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.964 111.6 50.2 -54.2 -40.7 34.6 -1.0 -4.7 59 60 A E H X S+ 0 0 2 -4,-3.2 4,-2.6 2,-0.2 -2,-0.2 0.934 109.4 49.7 -61.9 -51.0 35.2 2.8 -4.8 60 61 A K H X S+ 0 0 113 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.944 114.0 45.1 -51.8 -49.8 35.1 3.0 -8.7 61 62 A N H X S+ 0 0 79 -4,-2.3 4,-1.4 -5,-0.2 -1,-0.2 0.922 110.5 52.6 -62.8 -45.2 31.9 1.1 -8.9 62 63 A L H X S+ 0 0 4 -4,-2.3 4,-3.5 -5,-0.3 3,-0.4 0.929 104.0 58.2 -60.9 -40.1 30.2 3.0 -6.1 63 64 A I H X S+ 0 0 0 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.963 109.2 45.1 -52.9 -41.3 31.1 6.2 -7.9 64 65 A D H < S+ 0 0 63 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.803 112.8 49.8 -72.1 -26.9 29.2 5.0 -10.9 65 66 A E H >< S+ 0 0 85 -4,-1.4 3,-2.5 -3,-0.4 4,-0.3 0.954 106.5 54.1 -80.4 -50.5 26.3 3.8 -9.0 66 67 A L H >< S+ 0 0 4 -4,-3.5 3,-1.2 1,-0.3 -1,-0.2 0.768 99.9 65.2 -47.9 -28.7 26.0 7.1 -7.1 67 68 A K T 3< S+ 0 0 80 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.592 96.9 56.3 -70.9 -14.9 25.8 8.8 -10.6 68 69 A T T < S+ 0 0 112 -3,-2.5 -1,-0.3 -4,-0.2 -2,-0.2 0.385 78.5 110.2 -98.4 -9.1 22.5 7.1 -11.3 69 70 A L < - 0 0 50 -3,-1.2 4,-0.1 -4,-0.3 -3,-0.0 -0.510 59.1-151.0 -68.0 147.4 20.7 8.4 -8.2 70 71 A K S S+ 0 0 140 -2,-0.2 -1,-0.1 2,-0.1 -3,-0.0 0.894 72.6 63.3 -88.8 -54.5 18.0 10.9 -9.1 71 72 A T S S- 0 0 74 1,-0.1 -69,-0.1 -69,-0.0 -2,-0.0 -0.536 92.6-107.8 -80.5 141.8 17.8 13.2 -6.2 72 73 A P - 0 0 38 0, 0.0 -45,-0.6 0, 0.0 2,-0.3 -0.337 42.0-171.4 -63.1 141.9 20.9 15.3 -5.2 73 74 A H E - c 0 27A 10 -47,-0.2 -70,-2.4 -4,-0.1 2,-0.5 -0.909 30.1-114.5-133.6 157.9 22.7 14.1 -2.1 74 75 A V E -bc 3 28A 0 -47,-2.9 -45,-3.0 -2,-0.3 2,-0.4 -0.877 41.3-171.7 -90.9 126.7 25.5 15.3 0.1 75 76 A I E -bc 4 29A 0 -72,-2.6 -70,-2.0 -2,-0.5 2,-0.3 -0.965 15.7-161.7-124.6 114.1 28.3 12.8 -0.3 76 77 A S E -bc 5 30A 2 -47,-3.0 -45,-3.5 -2,-0.4 2,-0.3 -0.729 20.0-157.8 -92.9 163.9 31.5 12.6 1.7 77 78 A T - 0 0 4 -72,-0.7 -64,-0.1 -2,-0.3 -63,-0.1 -0.839 17.8 -96.0-139.3 143.0 34.1 10.6 0.1 78 79 A G > - 0 0 0 -2,-0.3 3,-2.6 1,-0.1 -71,-0.3 -0.360 44.0 -99.2 -59.4 158.4 37.2 8.7 1.2 79 80 A G T 3 S+ 0 0 13 1,-0.3 3,-0.4 2,-0.1 -72,-0.1 0.779 120.3 42.8 -44.9 -38.8 40.7 10.2 1.1 80 81 A G T > S+ 0 0 2 1,-0.2 3,-1.9 2,-0.1 -1,-0.3 0.178 73.3 111.7-101.6 17.1 41.6 8.4 -2.2 81 82 A I G X S+ 0 0 2 -3,-2.6 3,-0.9 1,-0.3 6,-0.2 0.679 71.8 65.5 -62.0 -19.7 38.4 9.0 -4.1 82 83 A V G 3 S+ 0 0 4 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.581 80.7 77.9 -82.3 -17.0 40.4 11.4 -6.4 83 84 A M G < S+ 0 0 82 -3,-1.9 2,-0.5 3,-0.0 -1,-0.3 0.457 80.1 94.1 -62.1 -9.5 42.5 8.5 -7.7 84 85 A H X - 0 0 19 -3,-0.9 3,-1.3 1,-0.1 4,-0.3 -0.822 65.2-156.9-104.5 125.1 39.4 7.7 -9.8 85 86 A E G > S+ 0 0 193 -2,-0.5 3,-0.9 1,-0.3 -1,-0.1 0.861 94.2 60.8 -67.0 -27.5 39.1 9.0 -13.4 86 87 A N G 3 S+ 0 0 28 1,-0.2 -1,-0.3 -3,-0.1 -4,-0.1 0.470 75.5 85.6 -87.6 -2.7 35.3 8.7 -13.0 87 88 A L G X + 0 0 2 -3,-1.3 3,-3.4 -6,-0.2 4,-0.4 0.834 67.9 97.2 -51.0 -37.6 34.8 11.1 -10.1 88 89 A K T < S+ 0 0 175 -3,-0.9 4,-0.1 -4,-0.3 49,-0.0 -0.421 92.6 20.6 -71.4 126.6 34.6 14.0 -12.6 89 90 A G T 3 S+ 0 0 66 2,-0.4 -1,-0.3 -2,-0.1 -2,-0.1 0.268 89.6 110.0 97.0 -13.8 31.0 14.5 -13.2 90 91 A L S < S- 0 0 5 -3,-3.4 -88,-0.7 1,-0.2 2,-0.2 0.914 93.9 -64.9 -50.8 -41.1 29.7 12.8 -10.0 91 92 A G E S-a 2 0A 18 -4,-0.4 2,-0.6 -90,-0.2 -2,-0.4 -0.957 72.8 -44.6 170.8-177.6 28.7 16.3 -8.7 92 93 A T E -a 3 0A 43 -90,-2.5 -88,-2.6 -2,-0.2 2,-0.3 -0.827 63.6-148.8 -85.3 126.3 30.0 19.7 -7.6 93 94 A T E -a 4 0A 9 -2,-0.6 47,-1.4 -90,-0.2 46,-0.6 -0.753 15.6-161.6-107.5 151.4 33.0 19.1 -5.5 94 95 A F E -ad 5 140A 1 -90,-2.4 -88,-2.0 -2,-0.3 2,-0.5 -0.922 14.3-142.7-134.1 116.6 34.4 21.0 -2.6 95 96 A Y E -ad 6 141A 4 45,-2.7 47,-3.1 -2,-0.5 2,-1.4 -0.541 6.7-145.8 -83.4 117.0 37.9 20.5 -1.5 96 97 A L E - d 0 142A 2 -90,-3.4 -88,-0.4 -2,-0.5 2,-0.4 -0.627 24.6-156.5 -86.6 95.5 38.5 20.6 2.2 97 98 A K E + d 0 143A 80 45,-2.2 47,-2.6 -2,-1.4 48,-0.4 -0.613 24.2 156.2 -94.2 125.9 41.9 22.2 2.3 98 99 A M - 0 0 16 -2,-0.4 2,-0.4 46,-0.2 -87,-0.1 -0.740 38.9-116.0-140.3 159.2 44.0 21.6 5.2 99 100 A D > - 0 0 60 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.875 30.4-114.3-108.9 157.2 47.6 21.6 5.9 100 101 A F H > S+ 0 0 21 -2,-0.4 4,-1.7 1,-0.2 -1,-0.1 0.807 111.9 58.7 -54.3 -31.3 49.4 18.5 7.0 101 102 A E H > S+ 0 0 139 2,-0.2 4,-0.6 1,-0.2 3,-0.4 0.976 109.5 39.7 -67.6 -56.6 50.1 20.0 10.4 102 103 A T H >> S+ 0 0 31 1,-0.2 4,-0.7 2,-0.2 3,-0.5 0.914 113.9 60.0 -51.5 -48.8 46.5 20.7 11.6 103 104 A L H 3X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.836 90.0 68.9 -51.1 -48.3 45.5 17.4 9.9 104 105 A I H 3< S+ 0 0 42 -4,-1.7 -1,-0.2 -3,-0.4 -2,-0.2 0.796 94.0 50.7 -41.5 -54.7 47.7 15.0 12.0 105 106 A K H << S+ 0 0 134 -4,-0.6 3,-0.2 -3,-0.5 -1,-0.2 0.959 114.4 45.7 -58.2 -51.6 46.1 15.2 15.5 106 107 A R H < S+ 0 0 128 -4,-0.7 2,-1.5 1,-0.2 -1,-0.2 0.790 97.6 73.0 -60.6 -39.8 42.7 14.5 14.0 107 108 A L < + 0 0 1 -4,-1.8 2,-0.5 -98,-0.2 -1,-0.2 -0.335 56.9 122.3 -83.8 55.7 43.8 11.6 11.7 108 109 A N 0 0 111 -2,-1.5 -1,-0.1 -3,-0.2 10,-0.1 -0.888 360.0 360.0-101.6 96.7 44.3 9.2 14.7 109 110 A Q 0 0 88 -2,-0.5 -1,-0.1 5,-0.1 5,-0.1 -0.413 360.0 360.0 44.8 360.0 41.9 6.6 13.2 110 ! 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 0.0 111 113 A R 0 0 147 0, 0.0 -67,-1.8 0, 0.0 -68,-0.6 0.000 360.0 360.0 360.0 -62.4 39.3 2.1 11.8 112 114 A E + 0 0 45 -69,-0.2 2,-0.9 -70,-0.2 -76,-0.0 0.041 360.0 118.9 -94.0 17.6 38.5 3.3 8.2 113 115 A K - 0 0 10 2,-0.0 5,-0.1 1,-0.0 -71,-0.0 -0.835 66.7-131.1 -99.0 100.2 42.2 4.2 8.4 114 116 A R > - 0 0 27 -2,-0.9 3,-0.5 1,-0.1 4,-0.4 0.039 23.7-116.1 -10.1 131.6 44.5 2.4 5.8 115 117 A P G > S+ 0 0 55 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.853 115.1 60.7 -59.4 -32.4 47.5 0.9 7.4 116 118 A L G > S+ 0 0 43 1,-0.3 3,-1.9 2,-0.2 7,-0.4 0.823 94.9 64.0 -66.3 -29.3 49.8 3.3 5.4 117 119 A L G < S+ 0 0 13 -3,-0.5 -1,-0.3 1,-0.3 -8,-0.1 0.543 92.0 64.1 -70.2 -10.8 48.1 6.3 7.2 118 120 A N G < S+ 0 0 75 -3,-1.3 2,-0.6 -4,-0.4 -1,-0.3 0.397 89.6 75.1 -90.5 2.9 49.5 5.0 10.5 119 121 A N S X> S- 0 0 69 -3,-1.9 4,-3.8 1,-0.1 3,-1.2 -0.884 74.3-159.0-107.8 108.9 53.0 5.6 9.0 120 122 A L H 3> S+ 0 0 87 -2,-0.6 4,-3.2 1,-0.3 -1,-0.1 0.757 87.3 49.0 -60.2 -32.4 53.4 9.4 9.3 121 123 A T H 3> S+ 0 0 114 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.802 115.9 44.5 -76.2 -29.0 56.2 9.9 6.6 122 124 A Q H <> S+ 0 0 87 -3,-1.2 4,-3.3 -6,-0.2 -2,-0.2 0.914 111.8 54.3 -76.8 -42.0 54.2 7.8 4.3 123 125 A A H X S+ 0 0 0 -4,-3.8 4,-3.5 -7,-0.4 -2,-0.2 0.946 110.0 46.5 -51.9 -50.0 51.1 9.8 5.3 124 126 A K H X S+ 0 0 102 -4,-3.2 4,-2.9 2,-0.2 -1,-0.2 0.879 112.4 49.3 -60.9 -42.4 53.0 13.0 4.5 125 127 A E H X S+ 0 0 141 -4,-1.6 4,-3.0 2,-0.2 5,-0.2 0.929 113.5 46.2 -63.0 -44.7 54.2 11.7 1.1 126 128 A L H X S+ 0 0 19 -4,-3.3 4,-4.0 2,-0.2 -2,-0.2 0.972 112.7 51.9 -57.5 -53.5 50.6 10.5 0.2 127 129 A F H X S+ 0 0 10 -4,-3.5 4,-2.1 1,-0.2 -2,-0.2 0.937 112.5 45.1 -50.1 -50.5 49.3 13.9 1.4 128 130 A E H X S+ 0 0 103 -4,-2.9 4,-0.8 1,-0.2 -1,-0.2 0.942 114.4 46.7 -60.6 -47.3 51.8 15.7 -0.8 129 131 A K H X S+ 0 0 148 -4,-3.0 4,-0.7 1,-0.2 -1,-0.2 0.898 112.6 52.5 -67.2 -31.4 51.1 13.5 -3.8 130 132 A R H X S+ 0 0 9 -4,-4.0 4,-3.1 -5,-0.2 3,-0.5 0.843 88.0 79.4 -75.7 -26.7 47.3 14.0 -3.2 131 133 A Q H X S+ 0 0 33 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.931 96.0 47.1 -41.6 -55.6 47.4 17.9 -3.1 132 134 A A H X S+ 0 0 72 -4,-0.8 4,-2.3 1,-0.3 -1,-0.2 0.843 112.4 49.5 -60.4 -38.9 47.5 18.0 -6.9 133 135 A L H X S+ 0 0 57 -4,-0.7 4,-2.1 -3,-0.5 -1,-0.3 0.857 109.1 49.9 -64.6 -41.9 44.7 15.5 -7.3 134 136 A Y H >X S+ 0 0 0 -4,-3.1 4,-1.0 2,-0.2 3,-0.7 1.000 115.1 46.2 -58.9 -51.8 42.4 17.3 -4.8 135 137 A E H >< S+ 0 0 75 -4,-2.5 3,-0.9 1,-0.3 -2,-0.2 0.866 111.9 50.2 -58.4 -42.5 43.0 20.6 -6.7 136 138 A K H 3< S+ 0 0 170 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.865 116.1 41.6 -66.9 -38.7 42.5 19.0 -10.1 137 139 A N H << S+ 0 0 32 -4,-2.1 2,-0.6 -3,-0.7 -1,-0.2 0.421 92.2 110.5 -86.6 -3.1 39.2 17.4 -9.0 138 140 A A << - 0 0 24 -4,-1.0 -44,-0.2 -3,-0.9 3,-0.1 -0.662 43.2-174.0 -77.6 113.1 37.8 20.6 -7.0 139 141 A S S S+ 0 0 58 -46,-0.6 2,-0.3 -2,-0.6 -45,-0.2 0.826 89.7 3.8 -59.7 -32.2 34.9 22.6 -8.3 140 142 A F E S-d 94 0A 76 -47,-1.4 -45,-2.7 -3,-0.1 2,-0.5 -0.987 73.8-134.8-155.5 149.7 35.8 24.9 -5.4 141 143 A I E -d 95 0A 78 -2,-0.3 2,-0.5 -47,-0.2 -45,-0.1 -0.923 20.3-159.2-117.9 134.8 38.5 24.9 -2.8 142 144 A I E -d 96 0A 0 -47,-3.1 -45,-2.2 -2,-0.5 2,-0.8 -0.896 21.3-126.8-123.9 129.0 37.7 25.5 0.7 143 145 A D E +d 97 0A 57 -2,-0.5 3,-0.5 1,-0.2 -45,-0.2 -0.533 31.5 178.0 -72.0 106.9 39.9 26.7 3.4 144 146 A A + 0 0 5 -47,-2.6 -1,-0.2 -2,-0.8 -46,-0.2 0.318 50.8 99.1 -93.9 11.7 39.2 24.0 5.9 145 147 A R S S+ 0 0 132 -48,-0.4 -1,-0.2 5,-0.1 3,-0.1 0.797 74.9 59.3 -76.1 -24.7 41.6 25.3 8.6 146 148 A G S S- 0 0 42 -3,-0.5 5,-0.0 1,-0.3 0, 0.0 0.209 104.0 -57.2 -78.5-158.7 39.0 27.0 10.7 147 149 A G > - 0 0 47 1,-0.1 4,-2.0 4,-0.0 -1,-0.3 -0.078 52.4 -93.1 -79.3-172.2 36.1 25.3 12.3 148 150 A L H > S+ 0 0 65 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.942 128.3 53.4 -58.3 -44.7 33.2 23.2 10.9 149 151 A N H > S+ 0 0 127 2,-0.2 4,-3.6 1,-0.2 -1,-0.2 0.888 105.1 50.9 -56.9 -40.1 31.3 26.5 10.8 150 152 A N H > S+ 0 0 68 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.865 113.4 45.9 -73.6 -31.6 33.9 28.3 8.8 151 153 A S H X S+ 0 0 8 -4,-2.0 4,-3.0 2,-0.2 -1,-0.2 0.909 111.3 52.9 -68.9 -43.1 34.0 25.5 6.3 152 154 A L H X S+ 0 0 16 -4,-3.3 4,-3.0 1,-0.2 5,-0.3 0.978 104.5 56.3 -58.4 -48.1 30.2 25.5 6.3 153 155 A K H X S+ 0 0 136 -4,-3.6 4,-1.5 1,-0.2 -1,-0.2 0.884 111.6 42.4 -41.3 -52.8 30.2 29.3 5.6 154 156 A Q H X S+ 0 0 41 -4,-1.5 4,-1.2 1,-0.3 -1,-0.2 0.912 111.3 54.8 -74.3 -42.8 32.3 28.8 2.4 155 157 A V H >< S+ 0 0 0 -4,-3.0 3,-0.9 1,-0.2 -1,-0.3 0.936 105.5 51.0 -48.0 -56.5 30.5 25.8 1.2 156 158 A L H >< S+ 0 0 61 -4,-3.0 3,-3.4 1,-0.2 -1,-0.2 0.865 99.1 64.5 -58.8 -38.4 27.1 27.5 1.3 157 159 A Q H 3< S+ 0 0 132 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.791 98.6 55.4 -59.7 -26.2 28.3 30.6 -0.8 158 160 A F T << 0 0 83 -4,-1.2 -1,-0.3 -3,-0.9 -2,-0.2 0.395 360.0 360.0 -76.6 9.2 28.9 28.2 -3.6 159 161 A I < 0 0 165 -3,-3.4 -1,-0.3 0, 0.0 -2,-0.1 -0.413 360.0 360.0 59.0 360.0 25.2 27.4 -2.9