==== 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 18-JUN-04 1WL0 . COMPND 2 MOLECULE: OCTOPRENYL-DIPHOSPHATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR R.T.GUO,C.J.KUO,Y.S.CHENG,Y.L.CHENG,P.H.LIANG,A.H.-J.WANG . 560 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26778.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 437 78.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.9 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 344 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.7 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 1 0 0 2 2 1 3 2 0 1 1 1 0 2 1 0 1 1 3 2 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 9 A N > 0 0 105 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 57.0 -24.9 -26.1 61.2 2 10 A S H > + 0 0 91 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.575 360.0 77.8 -80.3 -10.4 -27.4 -24.8 63.8 3 11 A Y H > S+ 0 0 175 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.977 107.2 26.5 -60.9 -55.7 -24.3 -23.9 65.8 4 12 A E H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 3,-0.5 0.879 114.4 64.3 -75.1 -41.3 -23.7 -20.8 63.8 5 13 A L H X S+ 0 0 11 -4,-1.6 4,-1.7 1,-0.3 -1,-0.2 0.794 104.3 49.7 -53.9 -28.4 -27.2 -20.2 62.7 6 14 A E H X S+ 0 0 103 -4,-1.2 4,-1.0 2,-0.2 -1,-0.3 0.833 109.0 49.9 -79.5 -34.2 -28.0 -19.7 66.3 7 15 A K H X S+ 0 0 91 -4,-0.8 4,-1.8 -3,-0.5 -2,-0.2 0.805 111.0 51.5 -73.1 -28.4 -25.2 -17.2 66.8 8 16 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.926 105.2 52.7 -73.3 -46.1 -26.4 -15.3 63.7 9 17 A K H X S+ 0 0 55 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.828 111.2 51.0 -56.9 -29.3 -30.0 -15.1 65.0 10 18 A E H X S+ 0 0 105 -4,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.902 106.8 52.2 -74.1 -40.9 -28.3 -13.6 68.0 11 19 A R H X S+ 0 0 64 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.906 109.0 51.3 -59.9 -44.4 -26.4 -11.1 65.8 12 20 A I H >X S+ 0 0 1 -4,-2.7 4,-3.1 2,-0.2 3,-0.7 0.958 108.1 48.3 -59.0 -56.4 -29.6 -10.0 64.2 13 21 A E H 3X S+ 0 0 112 -4,-1.8 4,-2.4 1,-0.3 -1,-0.2 0.886 111.5 53.5 -52.5 -40.7 -31.5 -9.3 67.4 14 22 A Q H 3X S+ 0 0 114 -4,-1.9 4,-0.6 1,-0.2 -1,-0.3 0.836 112.6 43.3 -63.4 -35.7 -28.5 -7.4 68.6 15 23 A I H X S+ 0 0 0 -4,-3.1 4,-3.2 1,-0.2 3,-0.6 0.927 107.7 57.3 -65.8 -41.2 -32.2 -4.6 65.3 17 25 A S H 3< S+ 0 0 53 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.790 101.9 55.9 -59.6 -29.4 -32.2 -3.7 68.9 18 26 A Q H 3< S+ 0 0 157 -4,-0.6 -1,-0.3 -3,-0.2 -2,-0.2 0.878 118.5 32.8 -70.6 -35.6 -29.6 -1.0 68.2 19 27 A F H << S+ 0 0 38 -4,-1.2 -2,-0.2 -3,-0.6 -1,-0.1 0.798 114.1 56.7 -91.9 -33.6 -31.9 0.6 65.6 20 28 A F S < S- 0 0 12 -4,-3.2 2,-0.1 -5,-0.1 394,-0.0 -0.557 86.2 -96.8-102.6 166.2 -35.4 0.0 66.9 21 29 A P > - 0 0 32 0, 0.0 4,-1.2 0, 0.0 3,-0.2 -0.470 31.7-123.9 -74.3 148.8 -37.4 0.8 70.0 22 30 A E H >> S+ 0 0 127 1,-0.2 4,-1.0 2,-0.2 3,-0.9 0.942 110.8 63.6 -58.3 -42.9 -37.5 -2.1 72.5 23 31 A Q H 34 S+ 0 0 96 1,-0.3 3,-0.4 2,-0.2 4,-0.3 0.891 107.8 38.1 -43.6 -54.9 -41.3 -1.7 72.3 24 32 A I H >> S+ 0 0 0 1,-0.2 3,-0.7 -3,-0.2 4,-0.7 0.635 98.6 82.6 -75.7 -17.5 -41.5 -2.7 68.6 25 33 A M H X< S+ 0 0 15 -4,-1.2 3,-1.4 -3,-0.9 -1,-0.2 0.934 85.1 55.3 -54.5 -52.0 -38.7 -5.3 69.0 26 34 A K T 3< S+ 0 0 146 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.1 0.802 109.8 49.9 -52.9 -30.0 -41.0 -8.0 70.2 27 35 A D T <4 S+ 0 0 32 -3,-0.7 -1,-0.2 -4,-0.3 -2,-0.2 0.515 76.3 112.1 -93.0 -6.4 -43.2 -7.6 67.1 28 36 A L S << S- 0 0 7 -3,-1.4 2,-3.1 -4,-0.7 59,-0.0 -0.495 80.9-111.4 -67.8 138.0 -40.7 -7.7 64.2 29 37 A P - 0 0 22 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.318 52.8-172.7 -68.4 63.7 -41.3 -10.9 62.1 30 38 A L - 0 0 45 -2,-3.1 -21,-0.0 -4,-0.1 -4,-0.0 -0.335 41.2 -0.2 -72.4 144.5 -38.0 -12.3 63.2 31 39 A Y + 0 0 64 -2,-0.1 -1,-0.1 32,-0.0 2,-0.1 0.930 62.2 168.2 45.9 108.3 -36.4 -15.5 61.9 32 40 A G - 0 0 47 -3,-0.0 -2,-0.0 0, 0.0 51,-0.0 0.095 69.5 -43.1-110.6-132.2 -38.2 -17.3 59.2 33 41 A K - 0 0 129 -2,-0.1 5,-0.2 1,-0.1 -2,-0.0 0.706 64.5-157.3 -75.5 -19.6 -36.7 -20.2 57.2 34 42 A M > + 0 0 8 1,-0.1 4,-2.0 3,-0.1 3,-0.4 0.860 28.2 164.3 45.0 39.6 -33.5 -18.1 56.9 35 43 A L H > + 0 0 51 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.944 65.7 50.9 -52.3 -52.1 -32.8 -20.2 53.8 36 44 A A H > S+ 0 0 11 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.836 107.5 51.0 -66.0 -27.0 -30.2 -17.9 52.5 37 45 A V H > S+ 0 0 0 -3,-0.4 4,-3.3 2,-0.2 -1,-0.2 0.925 111.9 51.3 -69.4 -41.2 -28.1 -17.7 55.7 38 46 A R H X S+ 0 0 129 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.963 111.0 45.4 -56.4 -55.3 -28.3 -21.5 55.7 39 47 A L H X S+ 0 0 33 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.842 112.8 52.7 -57.7 -35.6 -27.0 -21.7 52.2 40 48 A S H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.3 -2,-0.2 0.948 108.4 48.5 -67.0 -47.9 -24.4 -19.1 53.0 41 49 A I H X S+ 0 0 2 -4,-3.3 4,-1.9 1,-0.2 3,-0.3 0.971 109.9 53.9 -54.3 -52.8 -23.1 -21.1 56.0 42 50 A L H X S+ 0 0 29 -4,-2.8 4,-2.2 1,-0.3 -1,-0.2 0.903 107.9 48.9 -47.1 -52.2 -23.0 -24.2 53.8 43 51 A S H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.3 0.888 104.9 59.0 -57.4 -41.9 -20.9 -22.4 51.2 44 52 A F H <>S+ 0 0 0 -4,-2.3 5,-2.6 -3,-0.3 -1,-0.2 0.941 108.8 44.8 -51.7 -50.9 -18.5 -21.2 53.9 45 53 A K H ><5S+ 0 0 94 -4,-1.9 3,-1.6 1,-0.2 -1,-0.2 0.924 111.0 53.1 -59.2 -49.7 -17.8 -24.8 54.9 46 54 A N H 3<5S+ 0 0 86 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.830 113.0 43.3 -56.9 -36.3 -17.4 -26.0 51.4 47 55 A R T 3<5S- 0 0 96 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.359 112.9-120.8 -92.3 4.5 -14.8 -23.3 50.6 48 56 A G T < 5 + 0 0 68 -3,-1.6 2,-0.5 -4,-0.2 -3,-0.2 0.884 59.6 149.3 58.6 43.3 -13.1 -24.0 53.9 49 57 A V < - 0 0 18 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.1 -0.929 46.8-121.9-111.1 127.4 -13.5 -20.4 55.2 50 58 A E - 0 0 175 -2,-0.5 2,-1.2 1,-0.1 -5,-0.0 -0.388 17.0-130.0 -67.3 143.1 -13.9 -19.9 59.0 51 59 A I + 0 0 24 4,-0.1 -1,-0.1 -2,-0.1 -10,-0.0 -0.703 43.9 162.7 -97.3 82.7 -17.0 -18.1 60.2 52 60 A G > - 0 0 31 -2,-1.2 4,-1.8 4,-0.0 5,-0.1 0.295 57.6 -73.3 -79.2-151.6 -15.7 -15.4 62.4 53 61 A E H > S+ 0 0 167 2,-0.2 4,-2.8 1,-0.2 5,-0.1 0.876 133.9 49.5 -78.0 -38.6 -17.3 -12.3 63.7 54 62 A D H > S+ 0 0 82 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.609 112.0 51.7 -73.6 -13.0 -17.2 -10.5 60.4 55 63 A A H > S+ 0 0 3 2,-0.2 4,-1.9 3,-0.1 -2,-0.2 0.866 110.2 45.6 -87.9 -44.7 -18.7 -13.6 58.9 56 64 A I H X S+ 0 0 15 -4,-1.8 4,-2.5 2,-0.2 3,-0.3 0.952 114.1 51.0 -60.8 -48.2 -21.5 -13.8 61.3 57 65 A S H X S+ 0 0 6 -4,-2.8 4,-2.4 1,-0.3 3,-0.3 0.955 108.0 51.5 -52.7 -55.1 -22.0 -10.0 60.7 58 66 A S H X S+ 0 0 0 -4,-1.3 4,-1.3 1,-0.3 -1,-0.3 0.829 112.3 47.5 -51.0 -37.5 -22.1 -10.5 57.0 59 67 A L H X S+ 0 0 0 -4,-1.9 4,-1.7 -3,-0.3 -1,-0.3 0.825 107.3 54.5 -75.6 -34.7 -24.7 -13.2 57.5 60 68 A A H X S+ 0 0 0 -4,-2.5 4,-1.3 -3,-0.3 -2,-0.2 0.922 109.3 48.6 -64.9 -41.3 -26.8 -11.1 59.8 61 69 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.872 104.4 60.8 -64.0 -37.8 -26.9 -8.4 57.1 62 70 A L H X S+ 0 0 1 -4,-1.3 4,-1.1 -5,-0.3 -1,-0.2 0.925 108.6 42.8 -55.2 -45.1 -27.9 -11.0 54.6 63 71 A E H X S+ 0 0 16 -4,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.746 110.0 56.5 -74.3 -25.6 -31.0 -11.7 56.6 64 72 A L H X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 -1,-0.2 0.825 101.4 57.1 -74.7 -33.1 -31.8 -8.1 57.2 65 73 A V H X S+ 0 0 4 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.903 112.4 42.1 -63.7 -38.1 -31.7 -7.5 53.5 66 74 A H H X S+ 0 0 74 -4,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.927 110.6 55.6 -72.3 -47.4 -34.5 -10.1 53.2 67 75 A L H X S+ 0 0 9 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.933 104.7 54.6 -51.8 -49.0 -36.3 -8.9 56.3 68 76 A A H X S+ 0 0 7 -4,-2.7 4,-1.7 1,-0.2 5,-0.2 0.970 107.6 48.8 -49.6 -63.6 -36.5 -5.4 54.7 69 77 A S H X S+ 0 0 26 -4,-1.5 4,-1.5 1,-0.2 -1,-0.2 0.839 109.3 52.5 -46.3 -44.0 -38.2 -6.7 51.5 70 78 A L H >X S+ 0 0 25 -4,-2.2 4,-1.8 1,-0.2 3,-1.3 0.981 105.6 54.6 -57.8 -53.7 -40.7 -8.7 53.4 71 79 A L H 3X S+ 0 0 8 -4,-2.4 4,-1.0 1,-0.3 -1,-0.2 0.852 109.7 47.7 -46.5 -42.0 -41.8 -5.7 55.5 72 80 A H H 3X S+ 0 0 13 -4,-1.7 4,-0.8 -5,-0.2 -1,-0.3 0.749 107.8 55.1 -75.8 -23.4 -42.4 -3.8 52.3 73 81 A D H XX S+ 0 0 29 -4,-1.5 4,-1.7 -3,-1.3 3,-1.4 0.987 105.8 50.4 -68.4 -59.7 -44.4 -6.5 50.6 74 82 A D H 3X>S+ 0 0 19 -4,-1.8 4,-2.5 1,-0.3 5,-1.3 0.734 105.3 55.9 -48.7 -35.2 -47.0 -6.9 53.4 75 83 A V H 3<5S+ 0 0 16 -4,-1.0 -1,-0.3 -5,-0.3 -2,-0.2 0.824 108.6 49.6 -70.8 -29.9 -47.7 -3.2 53.6 76 84 A I H <<5S+ 0 0 45 -3,-1.4 -2,-0.2 -4,-0.8 -1,-0.2 0.850 117.7 38.0 -74.1 -39.7 -48.6 -3.3 49.9 77 85 A D H <5S- 0 0 101 -4,-1.7 -2,-0.2 299,-0.0 -3,-0.2 0.814 103.1-132.1 -81.8 -33.3 -50.9 -6.3 50.2 78 86 A G T <5 + 0 0 52 -4,-2.5 2,-0.2 -5,-0.2 -3,-0.2 0.922 39.1 172.7 80.2 50.3 -52.4 -5.2 53.6 79 87 A A < - 0 0 36 -5,-1.3 -1,-0.2 1,-0.1 10,-0.2 -0.621 30.3-160.9 -92.2 150.9 -52.1 -8.5 55.5 80 88 A R S S+ 0 0 119 -2,-0.2 7,-1.4 1,-0.2 2,-0.4 0.658 78.2 50.6 -99.4 -21.6 -52.7 -8.9 59.2 81 89 A F B +A 86 0A 128 5,-0.3 2,-0.4 -7,-0.0 5,-0.2 -0.974 53.4 178.7-126.8 130.9 -50.8 -12.2 59.6 82 90 A R S S- 0 0 36 3,-2.8 3,-0.2 -2,-0.4 -8,-0.0 -0.919 79.8 -30.2-129.9 100.5 -47.3 -13.1 58.5 83 91 A R S S- 0 0 159 -2,-0.4 3,-0.1 1,-0.2 -1,-0.1 0.925 130.3 -35.2 56.7 52.7 -46.3 -16.7 59.5 84 92 A G S S+ 0 0 82 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.649 123.2 86.6 81.1 13.9 -48.4 -17.0 62.6 85 93 A K S S- 0 0 49 -3,-0.2 -3,-2.8 -56,-0.0 2,-0.4 -0.962 81.5-100.0-142.4 160.4 -48.1 -13.3 63.8 86 94 A E B -A 81 0A 60 -2,-0.3 -5,-0.3 -5,-0.2 -6,-0.1 -0.691 47.8-116.6 -82.0 130.5 -49.8 -10.0 63.3 87 95 A T >> - 0 0 3 -7,-1.4 4,-2.1 -2,-0.4 3,-1.1 -0.129 17.8-112.1 -65.0 159.8 -47.9 -7.8 60.9 88 96 A I H 3>>S+ 0 0 3 1,-0.3 4,-2.8 2,-0.2 5,-0.7 0.837 117.9 54.6 -60.1 -33.9 -46.3 -4.5 61.8 89 97 A N H 345S+ 0 0 16 3,-0.2 -1,-0.3 2,-0.2 5,-0.1 0.648 107.0 48.4 -78.3 -15.6 -48.7 -2.8 59.6 90 98 A F H <45S+ 0 0 91 -3,-1.1 -2,-0.2 3,-0.1 -1,-0.2 0.854 117.9 42.1 -86.8 -36.8 -51.8 -4.3 61.2 91 99 A M H <5S+ 0 0 62 -4,-2.1 -2,-0.2 2,-0.1 -3,-0.2 0.931 138.3 6.2 -72.8 -48.8 -50.4 -3.4 64.7 92 100 A Y T <5S- 0 0 32 -4,-2.8 4,-0.3 1,-0.3 -3,-0.2 0.494 111.5-102.0-116.0 -8.9 -49.1 0.1 64.1 93 101 A G >< - 0 0 5 -5,-0.7 4,-1.7 1,-0.1 -1,-0.3 -0.455 36.7 -66.9 115.7 172.5 -50.2 0.9 60.6 94 102 A D H > S+ 0 0 75 2,-0.2 4,-1.8 1,-0.2 -1,-0.1 0.841 125.1 50.2 -73.0 -36.0 -48.9 1.1 57.1 95 103 A K H > S+ 0 0 21 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.940 109.9 51.6 -69.0 -42.8 -46.5 4.1 57.5 96 104 A A H > S+ 0 0 0 -4,-0.3 4,-2.5 1,-0.2 -2,-0.2 0.941 109.1 52.0 -54.3 -49.1 -44.9 2.4 60.5 97 105 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.878 112.1 44.5 -54.9 -45.1 -44.4 -0.8 58.4 98 106 A V H X S+ 0 0 4 -4,-1.8 4,-1.9 2,-0.2 5,-0.2 0.974 112.9 49.9 -67.4 -52.8 -42.8 1.1 55.6 99 107 A A H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.845 111.8 51.8 -53.5 -34.7 -40.5 3.1 57.9 100 108 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.942 105.9 52.4 -68.1 -47.2 -39.7 -0.2 59.6 101 109 A G H X S+ 0 0 1 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.823 112.9 46.8 -57.6 -30.6 -38.7 -1.8 56.3 102 110 A D H X S+ 0 0 19 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.830 108.8 51.7 -80.9 -35.7 -36.4 1.2 55.6 103 111 A L H X S+ 0 0 1 -4,-1.9 4,-2.7 -5,-0.2 -2,-0.2 0.884 108.9 53.6 -68.5 -36.4 -34.8 1.2 59.0 104 112 A V H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.954 106.9 49.3 -62.2 -49.8 -34.0 -2.4 58.6 105 113 A L H X S+ 0 0 24 -4,-1.4 4,-2.2 1,-0.2 -1,-0.2 0.883 110.5 52.2 -57.8 -37.2 -32.3 -1.9 55.3 106 114 A V H X S+ 0 0 3 -4,-1.8 4,-2.9 1,-0.2 5,-0.2 0.947 105.8 54.1 -63.4 -44.9 -30.3 0.9 56.9 107 115 A S H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.860 108.2 50.1 -57.5 -35.9 -29.3 -1.5 59.7 108 116 A A H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.956 110.9 48.4 -66.3 -49.0 -28.0 -3.9 57.1 109 117 A F H X S+ 0 0 22 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.897 112.5 49.1 -54.9 -47.2 -26.0 -1.2 55.3 110 118 A H H X S+ 0 0 54 -4,-2.9 4,-2.7 2,-0.2 -1,-0.2 0.910 107.9 54.5 -60.4 -45.1 -24.5 -0.1 58.6 111 119 A T H X S+ 0 0 5 -4,-2.1 4,-1.2 -5,-0.2 -2,-0.2 0.963 111.5 43.4 -55.7 -53.7 -23.6 -3.6 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2,-0.2 -1,-0.2 0.830 113.2 48.0 -76.9 -29.1 -29.8 -12.4 47.0 163 171 A F H X S+ 0 0 18 -4,-0.8 4,-1.9 2,-0.2 -2,-0.2 0.834 107.5 55.9 -78.0 -31.2 -29.0 -16.0 46.7 164 172 A G H >X S+ 0 0 0 -4,-2.5 4,-2.0 21,-0.3 3,-0.5 0.973 108.4 47.3 -61.2 -51.3 -26.0 -15.3 44.6 165 173 A L H 3X S+ 0 0 0 -4,-1.8 4,-1.9 1,-0.3 -1,-0.2 0.872 106.7 59.7 -56.1 -38.6 -24.6 -13.0 47.4 166 174 A A H 3< S+ 0 0 0 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.910 111.9 38.1 -58.0 -42.4 -25.4 -15.8 49.8 167 175 A L H << S+ 0 0 1 -4,-1.9 4,-0.3 -3,-0.5 -1,-0.2 0.724 115.5 54.8 -81.3 -21.0 -23.1 -18.2 48.0 168 176 A Q H >X S+ 0 0 23 -4,-2.0 4,-2.4 -5,-0.2 3,-1.0 0.730 80.9 88.6 -85.6 -22.6 -20.5 -15.5 47.2 169 177 A L H 3X S+ 0 0 0 -4,-1.9 4,-3.3 1,-0.3 5,-0.3 0.840 82.9 56.4 -42.9 -50.5 -19.9 -14.3 50.8 170 178 A P H 3> S+ 0 0 0 0, 0.0 4,-1.1 0, 0.0 -1,-0.3 0.879 112.4 43.0 -53.2 -41.0 -17.1 -16.8 51.6 171 179 A A H <>>S+ 0 0 0 -3,-1.0 5,-2.8 -4,-0.3 4,-1.4 0.938 114.7 49.7 -71.6 -46.6 -15.1 -15.6 48.6 172 180 A L H ><5S+ 0 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190 A Y H X S+ 0 0 35 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.830 108.4 44.2 -63.3 -35.8 -22.6 -15.8 42.5 183 191 A N H X S+ 0 0 94 -4,-1.7 4,-2.3 -3,-0.3 -1,-0.2 0.824 108.6 56.6 -80.1 -29.9 -24.2 -17.3 39.4 184 192 A L H X S+ 0 0 26 -4,-1.8 4,-3.3 -5,-0.2 -2,-0.2 0.943 108.3 50.9 -61.8 -43.0 -24.9 -20.6 41.0 185 193 A G H X S+ 0 0 0 -4,-2.1 4,-3.8 1,-0.2 -21,-0.3 0.907 105.8 53.0 -58.3 -46.4 -26.7 -18.6 43.6 186 194 A V H X S+ 0 0 15 -4,-1.6 4,-3.4 2,-0.2 -1,-0.2 0.918 111.8 48.0 -55.6 -43.1 -28.7 -16.8 41.0 187 195 A T H X S+ 0 0 56 -4,-2.3 4,-2.5 2,-0.2 5,-0.3 0.986 111.6 46.8 -64.0 -57.6 -29.7 -20.2 39.7 188 196 A I H X S+ 0 0 29 -4,-3.3 4,-2.3 1,-0.2 3,-0.3 0.946 114.5 50.5 -47.5 -51.2 -30.6 -21.6 43.1 189 197 A G H X S+ 0 0 0 -4,-3.8 4,-2.1 -29,-0.3 3,-0.3 0.952 109.8 49.8 -50.3 -54.1 -32.5 -18.4 43.6 190 198 A T H X S+ 0 0 16 -4,-3.4 4,-1.2 1,-0.3 -1,-0.2 0.816 110.2 48.8 -54.5 -39.8 -34.3 -18.8 40.3 191 199 A I H X S+ 0 0 22 -4,-2.5 4,-2.2 -3,-0.3 -1,-0.3 0.843 107.9 56.8 -70.8 -33.5 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58.1-120.6 -57.9 -18.7 -56.0 -14.8 39.3 214 222 A D + 0 0 79 1,-0.2 2,-0.5 -7,-0.1 -8,-0.1 0.977 51.2 161.0 72.5 64.7 -54.9 -14.1 42.9 215 223 A L > - 0 0 16 1,-0.1 3,-3.4 -11,-0.1 -1,-0.2 -0.990 48.2-124.4-119.5 122.0 -51.2 -15.0 42.4 216 224 A K T 3 S+ 0 0 117 -2,-0.5 -1,-0.1 1,-0.3 -19,-0.0 0.741 111.6 28.5 -36.0 -35.6 -48.9 -13.5 45.1 217 225 A N T > S- 0 0 25 1,-0.3 3,-1.0 3,-0.1 -1,-0.3 -0.052 101.2-140.6-122.2 33.3 -46.8 -11.9 42.4 218 226 A G T < S- 0 0 37 -3,-3.4 -1,-0.3 1,-0.2 -75,-0.1 -0.046 70.9 -4.6 47.7-141.7 -49.4 -11.3 39.7 219 227 A V T 3 S+ 0 0 9 -77,-0.8 2,-3.1 1,-0.2 -73,-0.2 0.737 109.6 89.0 -54.6 -33.8 -48.4 -11.9 36.0 220 228 A A < + 0 0 8 -3,-1.0 2,-0.4 -82,-0.1 -1,-0.2 -0.417 64.6 137.1 -67.8 75.7 -44.8 -12.6 36.8 221 229 A S > - 0 0 3 -2,-3.1 4,-3.8 1,-0.2 5,-0.3 -0.973 55.4-142.3-134.1 123.0 -45.6 -16.3 37.2 222 230 A F H > S+ 0 0 2 -2,-0.4 4,-2.5 1,-0.3 5,-0.3 0.905 106.0 38.8 -44.3 -62.3 -43.6 -19.2 35.9 223 231 A P H > S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.884 119.4 51.2 -61.3 -31.5 -46.6 -21.4 34.9 224 232 A L H > S+ 0 0 3 1,-0.2 4,-1.3 2,-0.2 -2,-0.2 0.891 112.8 42.9 -70.2 -41.4 -48.3 -18.3 33.7 225 233 A V H X S+ 0 0 0 -4,-3.8 4,-1.7 2,-0.2 5,-0.2 0.841 111.2 55.0 -73.3 -36.1 -45.5 -17.1 31.5 226 234 A T H X S+ 0 0 25 -4,-2.5 4,-1.7 -5,-0.3 5,-0.3 0.945 105.6 53.4 -62.6 -46.9 -44.8 -20.5 30.1 227 235 A A H X S+ 0 0 2 -4,-1.7 4,-1.4 -5,-0.3 7,-0.3 0.891 110.4 46.0 -54.7 -46.6 -48.4 -20.9 29.0 228 236 A M H < S+ 0 0 2 -4,-1.3 7,-0.4 2,-0.2 -1,-0.2 0.855 109.9 48.3 -70.4 -41.1 -48.4 -17.6 27.0 229 237 A E H < S+ 0 0 98 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.952 115.6 45.4 -65.5 -46.9 -45.2 -17.7 25.1 230 238 A K H < S+ 0 0 105 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.807 124.7 31.9 -66.0 -31.8 -45.8 -21.2 23.9 231 239 A F >X - 0 0 46 -4,-1.4 3,-1.2 -5,-0.3 4,-1.2 -0.882 57.9-168.9-134.0 103.5 -49.5 -20.6 23.0 232 240 A P H 3> S+ 0 0 85 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.815 92.5 65.8 -58.4 -29.2 -50.6 -17.1 21.7 233 241 A E H 3> S+ 0 0 105 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.905 102.1 48.5 -56.7 -40.0 -54.2 -18.3 22.2 234 242 A A H <> S+ 0 0 0 -3,-1.2 4,-1.2 -7,-0.3 -1,-0.2 0.795 109.8 51.0 -69.5 -31.7 -53.4 -18.4 25.9 235 243 A R H X S+ 0 0 80 -4,-1.2 4,-1.0 -7,-0.4 -1,-0.2 0.751 110.3 50.5 -77.2 -24.8 -52.0 -14.9 25.7 236 244 A Q H X S+ 0 0 109 -4,-2.0 4,-1.5 -5,-0.2 3,-0.3 0.907 108.7 50.1 -77.2 -44.9 -55.2 -13.8 24.0 237 245 A M H <>S+ 0 0 20 -4,-2.4 5,-2.8 1,-0.2 9,-0.2 0.820 107.2 56.7 -62.6 -32.0 -57.4 -15.4 26.7 238 246 A F H ><5S+ 0 0 4 -4,-1.2 3,-0.7 1,-0.2 -1,-0.2 0.848 106.3 47.9 -69.3 -35.4 -55.3 -13.6 29.3 239 247 A E H 3<5S+ 0 0 96 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.793 109.7 52.5 -76.0 -28.2 -55.9 -10.2 27.8 240 248 A N T 3<5S- 0 0 107 -4,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.411 111.6-123.7 -85.0 1.2 -59.6 -10.8 27.6 241 249 A R T < 5 + 0 0 102 -3,-0.7 2,-1.4 1,-0.2 3,-0.2 0.874 54.3 159.2 58.2 37.5 -59.6 -11.8 31.2 242 250 A D >< + 0 0 69 -5,-2.8 4,-3.0 1,-0.2 -1,-0.2 -0.705 3.3 162.3 -92.7 84.3 -61.1 -15.1 30.3 243 251 A W H > + 0 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261 A K T <5S- 0 0 71 -4,-2.4 -1,-0.2 1,-0.1 -2,-0.2 0.199 105.9-121.3 -85.4 14.9 -51.8 -28.3 27.5 254 262 A G T >5 + 0 0 19 -3,-0.5 4,-2.7 -5,-0.1 3,-0.2 0.719 58.9 153.5 52.1 23.3 -50.4 -29.8 30.6 255 263 A I H >< + 0 0 1 -5,-1.0 4,-2.0 1,-0.2 3,-0.4 0.934 67.7 47.1 -45.4 -64.4 -48.6 -26.5 31.2 256 264 A L H > S+ 0 0 45 -6,-0.5 4,-1.6 1,-0.3 -1,-0.2 0.845 113.0 50.6 -48.6 -40.4 -48.4 -26.8 35.0 257 265 A K H > S+ 0 0 109 -3,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.901 107.7 53.8 -66.0 -40.4 -47.1 -30.4 34.7 258 266 A E H X S+ 0 0 73 -4,-2.7 4,-2.6 -3,-0.4 -2,-0.2 0.856 108.4 49.0 -61.3 -37.0 -44.5 -29.2 32.2 259 267 A C H X S+ 0 0 2 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.819 106.4 56.3 -72.7 -31.4 -43.3 -26.6 34.7 260 268 A E H X S+ 0 0 100 -4,-1.6 4,-0.8 -5,-0.3 -1,-0.2 0.802 112.2 43.5 -70.6 -27.3 -43.1 -29.2 37.4 261 269 A E H X S+ 0 0 131 -4,-1.3 4,-1.8 2,-0.2 3,-0.3 0.910 110.9 51.0 -82.8 -46.4 -40.8 -31.3 35.1 262 270 A T H X S+ 0 0 70 -4,-2.6 4,-2.0 1,-0.3 -2,-0.2 0.860 109.3 53.9 -58.8 -33.9 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84.1-104.3-105.4 145.7 -35.1 3.8 36.2 302 29 B P >> - 0 0 35 0, 0.0 4,-2.6 0, 0.0 3,-0.6 -0.416 33.3-118.7 -66.1 138.6 -36.7 2.6 33.0 303 30 B E H 3> S+ 0 0 133 1,-0.2 4,-1.2 2,-0.2 -2,-0.0 0.853 110.4 60.5 -41.8 -46.8 -37.1 5.3 30.4 304 31 B Q H 34 S+ 0 0 107 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.914 114.4 31.6 -48.9 -55.9 -40.9 5.0 30.5 305 32 B I H X> S+ 0 0 0 -3,-0.6 3,-1.7 1,-0.2 4,-0.7 0.778 103.5 80.1 -76.7 -28.9 -41.3 5.8 34.2 306 33 B M H >< S+ 0 0 10 -4,-2.6 3,-0.8 1,-0.3 -1,-0.2 0.858 93.0 49.0 -44.8 -45.3 -38.3 8.2 34.1 307 34 B K T 3< S+ 0 0 136 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.706 106.7 56.3 -72.5 -20.0 -40.4 10.9 32.6 308 35 B D T <4 S+ 0 0 24 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.489 77.9 116.4 -92.3 -3.4 -43.3 10.5 35.1 309 36 B L S << S- 0 0 2 -3,-0.8 2,-1.6 -4,-0.7 3,-0.2 -0.354 77.1-118.7 -66.0 147.3 -41.1 11.0 38.3 310 37 B P + 0 0 29 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.221 55.2 164.9 -79.2 46.8 -42.0 14.1 40.4 311 38 B L + 0 0 20 -2,-1.6 2,-0.6 1,-0.2 37,-0.0 0.692 43.4 39.2 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