==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-MAY-00 1F0K . COMPND 2 MOLECULE: UDP-N-ACETYLGLUCOSAMINE-N-ACETYLMURAMYL- . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.HA,D.WALKER,Y.SHI,S.WALKER . 702 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29970.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 504 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 104 14.8 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 . 2 0.3 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 . 35 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 242 34.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.1 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 4 2 3 0 2 6 2 1 3 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 8 8 2 2 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 0 2 2 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 7 A K 0 0 75 0, 0.0 29,-3.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 112.3 -1.2 3.2 35.8 2 8 A R E -a 30 0A 96 27,-0.2 90,-2.7 88,-0.2 91,-1.0 -0.881 360.0-174.9-106.9 129.2 -4.5 3.1 33.9 3 9 A L E -ab 31 93A 0 27,-3.2 29,-2.3 -2,-0.5 2,-0.5 -0.949 11.8-160.0-122.8 141.4 -4.8 4.2 30.3 4 10 A M E -ab 32 94A 0 89,-1.6 91,-2.4 -2,-0.4 2,-0.4 -0.985 11.2-156.5-119.5 123.3 -7.9 4.4 28.1 5 11 A V E -ab 33 95A 0 27,-2.5 29,-2.3 -2,-0.5 2,-0.6 -0.845 2.4-162.2-100.1 136.3 -7.3 4.5 24.4 6 12 A M E +ab 34 96A 0 89,-3.1 91,-2.6 -2,-0.4 92,-0.4 -0.948 24.9 153.0-120.1 107.4 -9.9 6.0 22.1 7 13 A A - 0 0 0 27,-1.1 92,-0.2 -2,-0.6 34,-0.1 -0.980 29.7-131.3-143.7 130.2 -9.7 5.0 18.5 8 14 A G - 0 0 3 90,-1.7 2,-2.3 -2,-0.4 6,-0.4 0.192 41.4 -64.7 -71.3-176.4 -12.3 4.8 15.8 9 15 A G S S+ 0 0 20 4,-0.1 2,-0.3 31,-0.1 -1,-0.1 -0.267 99.1 80.2 -70.3 54.1 -13.5 2.4 13.1 10 16 A T S >> S- 0 0 67 -2,-2.3 4,-2.5 1,-0.1 3,-1.0 -0.968 76.8-128.2-154.8 142.9 -10.4 2.2 10.8 11 17 A G H 3> S+ 0 0 16 -2,-0.3 4,-2.2 1,-0.3 -1,-0.1 0.813 106.4 73.7 -61.7 -27.1 -7.2 0.3 11.1 12 18 A G H 34 S+ 0 0 30 1,-0.2 -1,-0.3 2,-0.2 -3,-0.1 0.891 111.4 24.0 -52.7 -43.4 -5.5 3.6 10.6 13 19 A H H <> S+ 0 0 28 -3,-1.0 4,-1.3 -5,-0.2 -2,-0.2 0.854 124.7 51.1 -90.3 -41.2 -6.5 4.7 14.1 14 20 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 -6,-0.4 5,-0.2 0.915 103.7 54.4 -65.7 -47.9 -6.8 1.3 15.8 15 21 A F H X S+ 0 0 108 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.922 110.6 44.7 -56.3 -49.0 -3.5 -0.4 14.8 16 22 A P H > S+ 0 0 3 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.882 112.2 54.8 -64.0 -35.1 -1.3 2.4 16.1 17 23 A G H X S+ 0 0 0 -4,-1.3 4,-2.3 1,-0.2 -2,-0.2 0.891 105.9 50.9 -63.5 -39.7 -3.4 2.5 19.3 18 24 A L H X S+ 0 0 6 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.851 106.6 55.4 -66.9 -34.6 -2.9 -1.2 19.9 19 25 A A H X S+ 0 0 31 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.939 111.0 43.2 -63.6 -46.3 0.9 -0.8 19.5 20 26 A V H X S+ 0 0 1 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.880 114.0 52.9 -67.4 -37.0 1.0 1.9 22.2 21 27 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 3,-0.3 0.977 111.7 43.2 -61.1 -57.0 -1.4 -0.2 24.4 22 28 A H H X S+ 0 0 77 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.889 111.1 57.0 -55.4 -43.2 0.7 -3.4 24.2 23 29 A H H < S+ 0 0 50 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.887 113.3 38.6 -57.1 -42.8 3.9 -1.4 24.7 24 30 A L H ><>S+ 0 0 3 -4,-1.8 5,-2.2 -3,-0.3 3,-1.7 0.829 110.1 58.5 -80.5 -33.0 2.6 0.0 28.0 25 31 A M H ><5S+ 0 0 58 -4,-2.6 3,-1.6 1,-0.3 -2,-0.2 0.865 99.4 60.1 -63.4 -34.2 0.9 -3.1 29.3 26 32 A A T 3<5S+ 0 0 88 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.433 104.7 52.8 -72.5 2.3 4.3 -4.9 29.0 27 33 A Q T < 5S- 0 0 114 -3,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.055 132.4 -85.7-125.1 24.3 5.4 -2.3 31.5 28 34 A G T < 5S+ 0 0 67 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.286 82.3 140.9 92.9 -10.4 2.7 -2.8 34.2 29 35 A W < - 0 0 16 -5,-2.2 2,-0.5 -6,-0.1 -1,-0.3 -0.368 46.3-138.3 -70.7 143.7 0.1 -0.4 32.7 30 36 A Q E -a 2 0A 93 -29,-3.4 -27,-3.2 -2,-0.1 2,-0.4 -0.867 25.1-166.2 -98.4 131.8 -3.6 -1.3 32.7 31 37 A V E +a 3 0A 18 -2,-0.5 20,-0.5 -29,-0.2 2,-0.3 -0.968 13.6 178.7-127.4 141.4 -5.3 -0.5 29.4 32 38 A R E -ac 4 51A 73 -29,-2.3 -27,-2.5 -2,-0.4 2,-0.3 -0.955 20.9-132.7-134.2 150.2 -8.9 -0.2 28.4 33 39 A W E -ac 5 52A 0 18,-1.9 20,-3.0 -2,-0.3 2,-0.5 -0.767 7.0-157.3-109.8 153.1 -10.4 0.7 25.1 34 40 A L E +ac 6 53A 0 -29,-2.3 -27,-1.1 -2,-0.3 2,-0.2 -0.989 41.0 115.1-126.8 118.5 -13.2 3.2 24.1 35 41 A G E - c 0 54A 0 18,-2.2 20,-2.0 -2,-0.5 2,-0.4 -0.801 60.2 -68.8-157.9-159.8 -14.9 2.6 20.8 36 42 A T > - 0 0 7 -2,-0.2 3,-1.4 18,-0.2 6,-0.5 -0.936 27.1-135.3-117.3 134.5 -18.2 1.6 19.1 37 43 A A T 3 S+ 0 0 66 -2,-0.4 -1,-0.1 18,-0.3 19,-0.1 0.651 105.2 48.9 -57.2 -19.1 -19.9 -1.8 19.1 38 44 A D T 3 S+ 0 0 115 4,-0.0 -1,-0.3 5,-0.0 2,-0.1 0.594 97.0 83.4 -98.8 -13.0 -20.6 -1.7 15.4 39 45 A R S X S- 0 0 81 -3,-1.4 3,-1.7 1,-0.1 4,-0.4 -0.414 94.0 -98.6 -89.4 167.0 -17.1 -0.7 14.2 40 46 A M T >> S+ 0 0 66 1,-0.3 4,-2.3 2,-0.2 3,-0.9 0.708 115.7 68.2 -57.1 -23.7 -14.0 -3.0 13.6 41 47 A E H 3> S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.816 87.5 68.3 -67.8 -27.4 -12.5 -2.2 17.0 42 48 A A H <4 S+ 0 0 14 -3,-1.7 -1,-0.2 -6,-0.5 -2,-0.2 0.796 113.4 28.4 -61.3 -28.5 -15.3 -4.1 18.7 43 49 A D H <> S+ 0 0 118 -3,-0.9 4,-0.6 -4,-0.4 -2,-0.2 0.797 121.9 50.0-100.5 -37.3 -14.0 -7.3 17.3 44 50 A L H >< S+ 0 0 39 -4,-2.3 3,-0.7 1,-0.2 4,-0.3 0.921 104.6 53.9 -70.4 -47.8 -10.3 -6.6 17.0 45 51 A V G ><>S+ 0 0 0 -4,-1.9 3,-1.9 1,-0.2 5,-1.7 0.891 105.3 52.6 -57.9 -44.3 -9.5 -5.3 20.5 46 52 A P G >45S+ 0 0 65 0, 0.0 3,-1.3 0, 0.0 -1,-0.2 0.793 102.1 62.0 -64.2 -23.5 -11.0 -8.2 22.4 47 53 A K G <<5S+ 0 0 175 -3,-0.7 -2,-0.2 -4,-0.6 -3,-0.1 0.549 100.2 54.8 -75.9 -8.0 -8.8 -10.5 20.2 48 54 A H G < 5S- 0 0 70 -3,-1.9 -1,-0.3 -4,-0.3 -3,-0.1 0.185 122.3-107.7-107.0 13.1 -5.8 -8.6 21.7 49 55 A G T < 5S+ 0 0 70 -3,-1.3 2,-0.4 1,-0.2 -2,-0.1 0.614 78.1 132.7 71.5 14.2 -6.9 -9.5 25.2 50 56 A I < - 0 0 5 -5,-1.7 -1,-0.2 -18,-0.0 -2,-0.2 -0.833 55.5-127.1-103.5 133.9 -8.0 -5.9 25.9 51 57 A E E -c 32 0A 126 -20,-0.5 -18,-1.9 -2,-0.4 2,-0.4 -0.378 25.8-156.5 -71.4 154.0 -11.4 -5.0 27.4 52 58 A I E -c 33 0A 22 -20,-0.2 2,-0.4 -10,-0.1 -18,-0.2 -0.976 10.7-158.3-143.1 127.0 -13.5 -2.5 25.5 53 59 A D E -c 34 0A 36 -20,-3.0 -18,-2.2 -2,-0.4 2,-0.3 -0.794 20.9-142.7 -98.5 142.9 -16.2 -0.1 26.6 54 60 A F E -c 35 0A 78 -2,-0.4 2,-0.5 -20,-0.2 -18,-0.2 -0.812 8.7-148.5-112.6 150.3 -18.6 1.2 24.0 55 61 A I - 0 0 1 -20,-2.0 2,-0.7 -2,-0.3 -18,-0.3 -0.960 19.5-145.0-110.7 127.5 -20.3 4.5 23.4 56 62 A R + 0 0 196 -2,-0.5 2,-0.5 21,-0.1 25,-0.1 -0.860 27.0 166.1-100.8 109.6 -23.7 4.1 21.8 57 63 A I - 0 0 24 -2,-0.7 3,-0.3 21,-0.0 2,-0.2 -0.913 13.7-171.4-126.0 103.1 -24.5 6.9 19.4 58 64 A S + 0 0 81 -2,-0.5 -2,-0.0 1,-0.2 16,-0.0 -0.558 56.8 34.1 -95.3 158.3 -27.5 6.2 17.1 59 65 A G + 0 0 45 -2,-0.2 -1,-0.2 1,-0.0 15,-0.0 0.822 68.7 125.7 74.0 36.2 -28.8 8.2 14.1 60 66 A L > - 0 0 19 -3,-0.3 3,-1.8 3,-0.0 4,-0.3 0.750 50.2-155.2 -94.5 -27.6 -25.5 9.5 12.6 61 67 A R T 3 - 0 0 245 1,-0.3 -3,-0.0 2,-0.1 -1,-0.0 0.629 66.5 -64.7 62.6 14.2 -25.9 8.2 9.1 62 68 A G T 3 S+ 0 0 68 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.399 108.6 117.5 92.3 -5.1 -22.2 8.2 8.6 63 69 A K < - 0 0 148 -3,-1.8 2,-0.4 1,-0.2 3,-0.3 0.974 57.6-165.7 -59.5 -54.7 -21.7 12.0 8.9 64 70 A G > - 0 0 6 -4,-0.3 4,-2.3 1,-0.2 3,-0.4 -0.841 46.6 -7.6 112.8-146.2 -19.6 11.7 12.0 65 71 A I H > S+ 0 0 12 -2,-0.4 4,-2.4 1,-0.2 -1,-0.2 0.791 127.2 59.5 -64.6 -32.7 -18.4 14.2 14.6 66 72 A K H > S+ 0 0 93 -3,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.867 111.0 42.2 -65.4 -35.8 -19.8 17.2 12.8 67 73 A A H >4 S+ 0 0 26 -3,-0.4 3,-0.9 2,-0.2 -2,-0.2 0.928 112.3 52.9 -75.0 -47.4 -23.3 15.7 13.0 68 74 A L H >< S+ 0 0 1 -4,-2.3 3,-1.5 1,-0.3 7,-0.4 0.898 108.2 50.6 -55.4 -44.0 -22.9 14.5 16.5 69 75 A I H 3< S+ 0 0 88 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.720 105.4 58.3 -68.9 -19.3 -21.9 18.0 17.7 70 76 A A T << S+ 0 0 80 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.330 93.6 74.3 -91.4 5.8 -25.0 19.4 15.9 71 77 A A <> - 0 0 12 -3,-1.5 4,-2.6 -4,-0.2 5,-0.3 -0.853 67.1-164.5-123.5 93.9 -27.3 17.2 17.9 72 78 A P H > S+ 0 0 99 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.853 87.8 42.0 -41.3 -57.8 -27.6 18.7 21.5 73 79 A L H > S+ 0 0 145 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.878 115.2 51.3 -64.9 -37.5 -29.1 15.6 23.2 74 80 A R H > S+ 0 0 104 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.903 112.1 44.0 -67.7 -44.1 -26.9 13.2 21.3 75 81 A I H X S+ 0 0 26 -4,-2.6 4,-2.6 -7,-0.4 5,-0.2 0.910 114.3 51.5 -67.7 -39.3 -23.6 14.9 22.2 76 82 A F H X S+ 0 0 97 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.935 113.2 44.9 -60.9 -46.3 -24.8 15.3 25.8 77 83 A N H X S+ 0 0 66 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.900 113.3 48.8 -66.4 -41.2 -25.6 11.6 26.0 78 84 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.904 112.3 49.9 -65.5 -40.0 -22.4 10.5 24.4 79 85 A W H X S+ 0 0 71 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.922 112.5 46.4 -63.8 -44.5 -20.4 12.7 26.7 80 86 A R H X S+ 0 0 107 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.857 109.0 55.0 -68.7 -33.0 -22.2 11.4 29.8 81 87 A Q H X S+ 0 0 44 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.925 110.8 46.3 -63.5 -42.5 -21.8 7.8 28.6 82 88 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.869 110.3 52.7 -67.6 -38.4 -18.0 8.4 28.4 83 89 A R H X S+ 0 0 58 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.920 108.5 50.2 -63.8 -41.8 -18.0 10.1 31.8 84 90 A A H X S+ 0 0 61 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.912 111.5 49.5 -61.7 -41.1 -19.7 7.1 33.4 85 91 A I H X S+ 0 0 26 -4,-1.9 4,-2.2 1,-0.2 5,-0.2 0.894 114.8 43.5 -64.2 -41.7 -17.1 4.8 31.7 86 92 A M H X S+ 0 0 2 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.782 108.2 57.7 -77.8 -26.7 -14.2 6.9 33.0 87 93 A K H < S+ 0 0 120 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.853 114.1 40.2 -69.6 -33.2 -15.7 7.3 36.5 88 94 A A H < S+ 0 0 86 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.895 124.8 34.6 -81.7 -42.7 -15.7 3.5 36.8 89 95 A Y H < S- 0 0 27 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.828 88.2-157.5 -81.2 -33.7 -12.4 2.8 35.2 90 96 A K < - 0 0 153 -4,-2.2 -88,-0.2 -5,-0.2 -3,-0.1 0.959 11.6-162.7 55.4 61.4 -10.7 5.9 36.5 91 97 A P - 0 0 7 0, 0.0 -88,-0.2 0, 0.0 -1,-0.1 -0.401 20.3-142.1 -72.7 152.2 -7.9 6.2 33.9 92 98 A D S S- 0 0 67 -90,-2.7 2,-0.3 1,-0.3 -89,-0.2 0.679 85.1 -0.4 -85.1 -17.3 -4.9 8.4 34.7 93 99 A V E -b 3 0A 0 -91,-1.0 -89,-1.6 21,-0.1 2,-0.4 -0.976 66.0-139.7-163.5 156.1 -4.7 9.6 31.1 94 100 A V E -bd 4 116A 0 21,-2.0 23,-2.7 -2,-0.3 2,-0.5 -0.974 9.2-151.2-126.7 143.5 -6.5 9.0 27.8 95 101 A L E -bd 5 117A 0 -91,-2.4 -89,-3.1 -2,-0.4 2,-0.5 -0.965 7.4-159.2-115.9 119.9 -5.0 8.7 24.4 96 102 A G E -bd 6 118A 0 21,-3.5 23,-2.5 -2,-0.5 -89,-0.2 -0.883 12.0-179.1-100.7 125.2 -7.0 9.8 21.4 97 103 A M - 0 0 1 -91,-2.6 24,-0.4 -2,-0.5 -90,-0.1 0.266 55.9 -90.4-103.3 8.8 -5.9 8.3 18.0 98 104 A G S S+ 0 0 1 -92,-0.4 -90,-1.7 1,-0.2 -1,-0.4 -0.251 75.5 108.4 103.0 166.3 -8.6 10.1 16.0 99 105 A G S > S- 0 0 19 -92,-0.2 3,-1.4 1,-0.1 4,-0.4 0.074 77.3 -84.8 102.0 145.3 -12.1 9.2 14.9 100 106 A Y T > S+ 0 0 35 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.799 120.1 64.5 -56.9 -35.6 -15.4 10.5 16.1 101 107 A V T 3> S+ 0 0 2 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.836 94.9 62.5 -59.4 -28.6 -15.8 8.3 19.2 102 108 A S H <> S+ 0 0 0 -3,-1.4 4,-2.8 1,-0.2 -1,-0.3 0.680 91.6 69.7 -69.8 -16.5 -12.7 10.0 20.6 103 109 A G H <> S+ 0 0 13 -3,-1.9 4,-2.3 -4,-0.4 5,-0.2 0.984 105.1 33.8 -66.1 -59.4 -14.6 13.3 20.6 104 110 A P H > S+ 0 0 1 0, 0.0 4,-2.7 0, 0.0 -2,-0.2 0.877 119.8 55.8 -63.5 -35.2 -17.1 12.6 23.4 105 111 A G H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.949 109.1 44.3 -61.0 -49.6 -14.3 10.5 25.1 106 112 A G H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.893 113.3 50.6 -62.0 -41.1 -11.9 13.5 25.1 107 113 A L H X S+ 0 0 43 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.921 110.6 51.3 -62.3 -44.6 -14.6 15.9 26.3 108 114 A A H X S+ 0 0 0 -4,-2.7 4,-0.9 2,-0.2 -2,-0.2 0.956 111.1 45.7 -58.4 -52.9 -15.4 13.4 29.1 109 115 A A H ><>S+ 0 0 0 -4,-2.6 5,-2.8 1,-0.2 3,-0.9 0.923 112.6 51.6 -58.2 -43.6 -11.8 13.1 30.3 110 116 A W H ><5S+ 0 0 150 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.909 107.9 51.7 -60.2 -40.8 -11.4 16.9 30.1 111 117 A S H 3<5S+ 0 0 44 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.638 111.9 47.8 -71.2 -13.7 -14.5 17.4 32.2 112 118 A L T <<5S- 0 0 55 -4,-0.9 -1,-0.2 -3,-0.9 -2,-0.2 0.366 117.9-110.2-105.7 0.6 -13.1 14.9 34.8 113 119 A G T < 5S+ 0 0 65 -3,-1.1 -3,-0.2 -4,-0.5 -2,-0.1 0.651 70.9 142.9 79.7 14.5 -9.7 16.5 34.9 114 120 A I < - 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0 0 40 -2,-0.4 3,-1.3 -26,-0.1 4,-0.1 -0.519 34.5-106.4 -76.2 146.6 -3.8 10.8 -8.4 301 307 A Q G > S+ 0 0 71 -26,-0.6 3,-1.6 1,-0.3 -1,-0.1 0.741 113.2 72.0 -45.0 -32.3 -6.3 8.8 -10.5 302 308 A P G 3 S+ 0 0 101 0, 0.0 -1,-0.3 0, 0.0 -3,-0.0 0.954 116.2 22.1 -51.6 -51.2 -7.3 11.8 -12.5 303 309 A Q G < S+ 0 0 135 -3,-1.3 2,-0.5 2,-0.0 -2,-0.2 0.008 102.9 116.8-103.8 27.0 -4.0 11.8 -14.3 304 310 A L < + 0 0 20 -3,-1.6 2,-0.3 -4,-0.1 3,-0.1 -0.842 34.3 131.1 -99.6 129.3 -3.4 8.1 -13.6 305 311 A S > - 0 0 55 -2,-0.5 4,-2.5 1,-0.1 5,-0.2 -0.963 67.8 -86.7-163.4 172.5 -3.1 5.7 -16.5 306 312 A V H > S+ 0 0 24 -2,-0.3 4,-2.9 1,-0.2 5,-0.3 0.949 126.6 42.8 -53.8 -55.6 -1.1 3.0 -18.1 307 313 A D H > S+ 0 0 99 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.836 111.8 55.9 -62.9 -33.1 1.3 5.4 -19.9 308 314 A A H > S+ 0 0 25 2,-0.2 4,-1.5 3,-0.2 -1,-0.2 0.924 113.8 38.9 -65.7 -45.0 1.5 7.6 -16.9 309 315 A V H X S+ 0 0 4 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.956 117.2 48.9 -69.8 -51.4 2.7 4.8 -14.7 310 316 A A H X S+ 0 0 5 -4,-2.9 4,-3.0 -5,-0.2 5,-0.2 0.928 111.3 50.9 -55.0 -47.3 4.9 3.2 -17.2 311 317 A N H X S+ 0 0 111 -4,-2.5 4,-0.9 -5,-0.3 -1,-0.2 0.871 109.5 50.7 -60.5 -37.0 6.5 6.5 -18.1 312 318 A T H >< S+ 0 0 26 -4,-1.5 3,-0.5 -5,-0.2 -1,-0.2 0.954 114.4 42.1 -66.4 -48.8 7.3 7.3 -14.5 313 319 A L H >< S+ 0 0 15 -4,-2.4 3,-2.1 1,-0.2 -2,-0.2 0.930 111.1 55.6 -63.5 -45.9 8.9 3.9 -13.8 314 320 A A H 3< S+ 0 0 70 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.736 103.7 58.7 -59.7 -21.6 10.8 4.0 -17.1 315 321 A G T << S+ 0 0 56 -4,-0.9 2,-0.6 -3,-0.5 -1,-0.3 0.456 87.2 87.1 -89.3 -1.1 12.2 7.3 -16.0 316 322 A W < - 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0 0 2 -5,-1.8 -1,-0.2 55,-0.1 2,-0.1 -0.932 49.8-124.0-122.1 139.7 16.7 -24.1 -25.0 622 276 B P - 0 0 0 0, 0.0 -18,-2.2 0, 0.0 2,-0.3 -0.509 37.4-163.1 -72.5 147.7 19.7 -25.2 -22.9 623 277 B A E -uv 604 648D 0 24,-1.1 26,-2.0 -20,-0.2 2,-0.6 -0.968 30.1-151.0-138.4 152.3 18.6 -27.8 -20.3 624 278 B L E -uv 605 649D 0 -20,-2.8 -18,-1.4 -2,-0.3 2,-0.4 -0.957 34.4-153.9-116.7 102.0 19.9 -29.4 -17.1 625 279 B F E -uv 606 650D 0 24,-1.9 26,-2.6 -2,-0.6 -18,-0.2 -0.676 18.3-167.3 -86.5 132.0 18.3 -32.8 -17.4 626 280 B V - 0 0 3 -20,-2.4 -18,-0.2 -2,-0.4 26,-0.1 -0.808 23.3-150.3-116.4 82.7 17.5 -34.9 -14.3 627 281 B P - 0 0 5 0, 0.0 26,-0.4 0, 0.0 2,-0.3 -0.226 20.1-110.8 -55.7 138.3 16.7 -38.3 -15.8 628 282 B F - 0 0 106 24,-0.1 7,-0.4 1,-0.1 8,-0.3 -0.594 42.5-115.0 -70.6 128.7 14.2 -40.5 -13.9 629 283 B Q + 0 0 64 -2,-0.3 2,-0.3 6,-0.1 -1,-0.1 -0.426 51.3 145.1 -72.7 142.8 16.3 -43.4 -12.6 630 284 B H > - 0 0 107 -2,-0.1 3,-1.5 1,-0.0 6,-0.1 -0.885 60.3-110.5-172.2 141.8 15.6 -46.9 -13.8 631 285 B K T 3 S+ 0 0 216 1,-0.3 -1,-0.0 -2,-0.3 -2,-0.0 0.801 124.7 49.7 -48.3 -29.8 17.8 -50.0 -14.6 632 286 B D T 3 S- 0 0 64 -3,-0.0 -1,-0.3 -156,-0.0 5,-0.1 0.778 92.8-154.2 -79.7 -28.9 16.9 -49.3 -18.2 633 287 B R <> + 0 0 74 -3,-1.5 4,-2.3 3,-0.1 3,-0.4 0.826 31.2 161.6 56.3 34.8 18.0 -45.6 -17.9 634 288 B Q H > S+ 0 0 64 1,-0.3 4,-1.7 2,-0.2 -159,-0.4 0.919 71.0 47.3 -49.8 -52.5 15.6 -44.8 -20.8 635 289 B Q H > S+ 0 0 36 -7,-0.4 4,-1.7 1,-0.2 -1,-0.3 0.816 107.7 57.0 -63.3 -30.2 15.5 -41.1 -19.9 636 290 B Y H > S+ 0 0 38 -3,-0.4 4,-1.9 -8,-0.3 3,-0.3 0.958 109.0 45.8 -64.1 -47.3 19.2 -41.0 -19.6 637 291 B W H < S+ 0 0 91 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.788 108.8 57.4 -65.6 -26.5 19.5 -42.3 -23.1 638 292 B N H < S+ 0 0 0 -4,-1.7 4,-0.3 -5,-0.2 -1,-0.2 0.862 112.4 39.6 -71.2 -35.3 16.9 -39.8 -24.3 639 293 B A H >X S+ 0 0 0 -4,-1.7 4,-1.9 -3,-0.3 3,-0.7 0.748 95.2 82.4 -85.1 -26.3 18.9 -36.8 -23.0 640 294 B L H 3X S+ 0 0 16 -4,-1.9 4,-3.0 1,-0.2 5,-0.2 0.837 84.4 59.0 -48.5 -43.7 22.4 -38.1 -24.0 641 295 B P H 3> S+ 0 0 29 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.929 109.1 43.9 -55.5 -45.3 22.0 -36.9 -27.6 642 296 B L H <4>S+ 0 0 6 -3,-0.7 5,-2.8 -4,-0.3 6,-0.8 0.873 113.9 50.1 -68.3 -35.8 21.5 -33.3 -26.5 643 297 B E H ><5S+ 0 0 64 -4,-1.9 3,-1.5 4,-0.2 -1,-0.2 0.910 108.8 52.5 -68.0 -39.6 24.4 -33.5 -24.0 644 298 B K H 3<5S+ 0 0 160 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.837 106.8 53.4 -63.0 -33.7 26.6 -34.9 -26.6 645 299 B A T 3<5S- 0 0 44 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.459 117.9-115.1 -80.6 -0.6 25.8 -32.0 -28.8 646 300 B G T < 5S+ 0 0 22 -3,-1.5 -3,-0.2 2,-0.2 33,-0.2 0.795 87.9 113.2 72.2 27.8 26.8 -29.6 -26.0 647 301 B A S > - 0 0 34 -2,-0.5 3,-2.2 -26,-0.1 4,-0.6 -0.227 37.1 -94.7 -69.0 164.7 21.7 -38.7 -13.1 653 307 B Q G >4 S+ 0 0 132 -26,-0.4 3,-1.2 1,-0.3 -1,-0.1 0.852 121.1 65.3 -49.1 -42.3 20.4 -39.6 -9.6 654 308 B P G 34 S+ 0 0 89 0, 0.0 -1,-0.3 0, 0.0 -2,-0.0 0.622 115.0 30.1 -59.3 -13.0 23.8 -40.9 -8.5 655 309 B Q G <4 S+ 0 0 118 -3,-2.2 2,-0.3 2,-0.0 -2,-0.2 0.330 88.7 123.3-127.4 5.1 25.2 -37.4 -8.8 656 310 B L << + 0 0 31 -3,-1.2 2,-0.3 -4,-0.6 3,-0.1 -0.547 29.5 134.1 -76.8 129.0 22.2 -35.2 -8.0 657 311 B S > - 0 0 50 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.963 66.4-100.9-162.3 165.3 22.7 -32.7 -5.2 658 312 B V H > S+ 0 0 23 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.946 123.1 47.7 -60.0 -47.9 22.0 -29.1 -4.3 659 313 B D H > S+ 0 0 102 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.851 108.9 53.5 -62.9 -36.2 25.6 -28.2 -5.0 660 314 B A H > S+ 0 0 24 2,-0.2 4,-2.0 3,-0.2 -1,-0.2 0.934 114.4 41.1 -65.0 -45.7 25.8 -30.1 -8.3 661 315 B V H X S+ 0 0 4 -4,-2.2 4,-2.7 2,-0.2 5,-0.3 0.963 117.4 47.7 -65.9 -51.3 22.8 -28.2 -9.6 662 316 B A H X S+ 0 0 4 -4,-3.0 4,-2.6 -5,-0.2 -2,-0.2 0.916 114.2 45.9 -57.1 -46.8 23.9 -24.9 -8.2 663 317 B N H X S+ 0 0 109 -4,-2.9 4,-1.2 -5,-0.2 -1,-0.2 0.893 111.8 53.0 -65.1 -38.3 27.4 -25.2 -9.5 664 318 B T H >< S+ 0 0 6 -4,-2.0 3,-0.5 -5,-0.3 4,-0.2 0.959 113.5 41.2 -61.5 -51.8 26.2 -26.4 -12.9 665 319 B L H >< S+ 0 0 12 -4,-2.7 3,-1.8 1,-0.2 -2,-0.2 0.913 111.1 57.1 -64.5 -41.4 23.9 -23.4 -13.4 666 320 B A H 3< S+ 0 0 68 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.764 100.5 59.9 -61.4 -25.0 26.4 -20.9 -12.0 667 321 B G T << S+ 0 0 55 -4,-1.2 2,-0.8 -3,-0.5 -1,-0.3 0.503 86.4 88.4 -83.4 -1.9 28.9 -22.0 -14.6 668 322 B W < - 0 0 41 -3,-1.8 -1,-0.1 -4,-0.2 -138,-0.1 -0.821 59.3-168.0-105.8 103.3 26.7 -21.0 -17.5 669 323 B S > - 0 0 60 -2,-0.8 4,-2.7 1,-0.1 5,-0.2 -0.227 40.6-100.2 -75.3 171.4 27.1 -17.4 -18.7 670 324 B R H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.858 125.4 52.2 -62.6 -34.5 24.7 -15.7 -21.1 671 325 B E H > S+ 0 0 156 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.926 111.2 46.1 -66.5 -45.2 27.2 -16.4 -24.0 672 326 B T H > S+ 0 0 54 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.920 111.9 51.9 -62.1 -43.4 27.5 -20.1 -23.1 673 327 B L H X S+ 0 0 4 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.858 106.9 52.5 -62.2 -38.4 23.7 -20.3 -22.8 674 328 B L H X S+ 0 0 54 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.933 111.1 47.5 -63.9 -44.7 23.2 -18.7 -26.2 675 329 B T H X S+ 0 0 47 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.916 112.6 48.8 -61.3 -43.8 25.6 -21.3 -27.7 676 330 B M H X S+ 0 0 10 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.899 110.0 52.2 -63.1 -40.6 23.8 -24.2 -25.9 677 331 B A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.924 110.2 48.0 -62.1 -44.2 20.4 -22.9 -27.1 678 332 B E H X S+ 0 0 87 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.887 109.9 51.6 -65.8 -38.5 21.6 -22.8 -30.7 679 333 B R H X S+ 0 0 120 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.868 109.5 52.1 -65.0 -34.5 23.0 -26.3 -30.4 680 334 B A H X S+ 0 0 0 -4,-2.0 4,-0.6 2,-0.2 3,-0.5 0.965 110.4 46.2 -64.5 -51.1 19.6 -27.4 -29.1 681 335 B R H >< S+ 0 0 53 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.915 111.5 53.5 -57.1 -42.8 17.8 -25.9 -32.0 682 336 B A H 3< S+ 0 0 86 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.809 106.1 51.9 -63.3 -31.5 20.3 -27.5 -34.4 683 337 B A H 3< S+ 0 0 49 -4,-1.6 -1,-0.3 -3,-0.5 -2,-0.2 0.527 95.3 102.2 -82.6 -6.0 19.7 -30.9 -32.9 684 338 B S << - 0 0 20 -3,-1.3 -69,-0.1 -4,-0.6 -70,-0.1 -0.430 57.7-157.6 -81.0 152.6 16.0 -30.4 -33.4 685 339 B I > - 0 0 38 -178,-0.2 3,-0.8 -71,-0.2 -178,-0.1 -0.892 9.8-172.4-130.9 96.9 13.9 -31.9 -36.2 686 340 B P T 3 S+ 0 0 77 0, 0.0 -177,-0.3 0, 0.0 3,-0.3 0.690 76.5 49.1 -63.1 -29.3 10.7 -29.7 -36.6 687 341 B D T 3> + 0 0 56 1,-0.2 4,-2.7 2,-0.1 5,-0.2 -0.147 63.5 130.9-110.9 40.5 8.7 -31.8 -39.1 688 342 B A H <> S+ 0 0 2 -3,-0.8 4,-2.4 -181,-0.4 5,-0.2 0.912 74.6 52.5 -56.3 -44.7 8.9 -35.2 -37.4 689 343 B T H > S+ 0 0 20 -3,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.951 111.7 44.3 -58.5 -51.1 5.1 -35.7 -37.7 690 344 B E H > S+ 0 0 79 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.919 112.3 53.6 -60.6 -43.5 5.1 -34.9 -41.5 691 345 B R H X S+ 0 0 94 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.904 111.3 44.1 -58.3 -44.6 8.1 -37.1 -42.1 692 346 B V H X S+ 0 0 1 -4,-2.4 4,-2.3 2,-0.2 5,-0.2 0.938 114.5 49.3 -67.1 -45.3 6.6 -40.2 -40.4 693 347 B A H X S+ 0 0 0 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.878 110.6 51.2 -60.8 -39.2 3.2 -39.6 -42.1 694 348 B N H X S+ 0 0 103 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.862 110.9 47.5 -67.4 -36.7 5.0 -39.3 -45.5 695 349 B E H X S+ 0 0 30 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.862 111.2 50.8 -71.7 -35.9 7.0 -42.5 -45.0 696 350 B V H X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.846 112.1 48.7 -67.9 -33.1 3.8 -44.3 -43.9 697 351 B S H X S+ 0 0 25 -4,-1.7 4,-1.4 -5,-0.2 -2,-0.2 0.905 111.4 48.5 -72.6 -41.5 2.2 -42.9 -47.1 698 352 B R H <>S+ 0 0 94 -4,-2.3 5,-2.3 1,-0.2 -2,-0.2 0.871 112.2 48.6 -65.8 -38.8 5.1 -44.1 -49.3 699 353 B V H ><5S+ 0 0 7 -4,-2.3 3,-0.8 1,-0.2 -1,-0.2 0.823 108.8 52.0 -71.6 -33.6 5.1 -47.6 -47.7 700 354 B A H 3<5S+ 0 0 19 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.817 106.3 55.7 -70.4 -28.8 1.3 -48.0 -48.2 701 355 B R T 3<5S- 0 0 140 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.554 110.9-130.8 -76.5 -8.9 2.0 -47.0 -51.8 702 356 B A T < 5 0 0 91 -3,-0.8 -3,-0.2 -5,-0.1 -2,-0.1 0.752 360.0 360.0 62.4 25.5 4.5 -49.9 -51.8 703 357 B L < 0 0 158 -5,-2.3 -4,-0.2 0, 0.0 -5,-0.1 0.947 360.0 360.0 -77.6 360.0 7.0 -47.5 -53.3