==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 14-MAY-07 2V0K . COMPND 2 MOLECULE: BIFUNCTIONAL PROTEIN GLMU; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR I.MOCHALKIN,S.LIGHTLE,J.F.OHREN,N.Y.CHIRGADZE . 449 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22516.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 350 78.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 120 26.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 6.0 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 . 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 . 1 0.2 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 . 54 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 0 0 0 2 2 0 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 15 5 2 1 2 1 0 1 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 . 2 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 4 A K 0 0 159 0, 0.0 93,-0.1 0, 0.0 92,-0.0 0.000 360.0 360.0 360.0 177.2 85.9 61.5 39.1 2 5 A A - 0 0 45 91,-0.4 93,-2.7 43,-0.0 2,-0.3 -0.153 360.0-152.5 -72.0 170.0 86.7 59.4 36.0 3 6 A L E +a 95 0A 17 41,-0.4 43,-3.2 91,-0.2 44,-0.5 -0.998 15.2 179.2-145.6 143.0 85.8 55.8 35.6 4 7 A S E -a 96 0A 0 91,-2.1 93,-2.0 -2,-0.3 2,-0.3 -0.976 17.8-140.4-138.8 156.3 87.0 52.7 33.8 5 8 A A E -ab 97 48A 0 42,-2.5 44,-2.8 -2,-0.3 2,-0.4 -0.815 4.2-153.3-115.8 153.5 85.7 49.2 33.7 6 9 A V E -ab 98 49A 0 91,-2.6 93,-3.0 -2,-0.3 2,-0.5 -0.997 13.8-163.5-118.4 133.1 87.2 45.7 33.7 7 10 A I E -ab 99 50A 0 42,-3.0 44,-2.7 -2,-0.4 2,-0.5 -0.972 11.6-143.5-121.8 121.7 85.2 42.9 32.0 8 11 A L E +ab 100 51A 22 91,-2.4 93,-3.1 -2,-0.5 94,-0.3 -0.716 40.4 143.8 -85.8 121.8 86.1 39.2 32.7 9 12 A A + 0 0 2 42,-2.3 44,-0.5 -2,-0.5 14,-0.3 0.038 29.9 107.6-151.1 26.5 85.5 37.2 29.6 10 13 A A + 0 0 9 42,-0.3 44,-1.7 43,-0.1 42,-0.1 0.474 47.0 123.1 -93.4 -5.3 88.2 34.5 29.4 11 14 A G - 0 0 29 42,-0.1 11,-1.7 1,-0.1 12,-0.4 -0.274 56.1-145.4 -71.4 145.9 86.1 31.5 30.2 12 15 A K - 0 0 128 9,-0.2 -1,-0.1 10,-0.1 4,-0.1 0.764 25.6-143.4 -75.6 -30.0 85.8 28.4 27.9 13 16 A G > + 0 0 11 8,-0.2 3,-1.9 2,-0.1 5,-0.4 0.958 25.5 178.7 63.1 52.4 82.1 27.8 28.8 14 17 A T G > S+ 0 0 90 1,-0.3 3,-1.9 2,-0.2 4,-0.1 0.848 72.7 59.9 -54.5 -40.8 82.5 24.1 28.7 15 18 A R G 3 S+ 0 0 144 209,-0.3 211,-0.5 1,-0.3 -1,-0.3 0.435 92.5 67.3 -78.0 1.9 78.8 23.4 29.6 16 19 A M G < S- 0 0 3 -3,-1.9 -1,-0.3 209,-0.2 -2,-0.2 0.625 94.7-145.4 -82.9 -18.3 77.6 25.3 26.5 17 20 A Y < + 0 0 186 -3,-1.9 2,-0.3 -4,-0.4 -3,-0.1 0.929 52.2 132.0 47.8 56.8 79.2 22.4 24.5 18 21 A S S S- 0 0 39 -5,-0.4 -1,-0.2 2,-0.3 -2,-0.1 -0.890 71.7-128.8-135.1 154.8 80.2 24.9 21.8 19 22 A D S S+ 0 0 162 -2,-0.3 -1,-0.1 -3,-0.1 -2,-0.0 0.550 91.2 86.9 -78.5 -10.2 83.2 25.8 19.7 20 23 A L S S- 0 0 50 -7,-0.1 -2,-0.3 1,-0.1 -4,-0.1 -0.623 88.6-109.3 -85.0 150.6 82.6 29.4 20.8 21 24 A P > - 0 0 4 0, 0.0 3,-1.4 0, 0.0 4,-0.5 -0.365 41.5 -96.1 -71.1 162.4 84.0 30.8 24.1 22 25 A K G > S+ 0 0 26 -11,-1.7 3,-0.8 1,-0.2 10,-0.2 0.821 116.2 46.8 -51.6 -47.6 81.5 31.4 26.9 23 26 A V G 3 S+ 0 0 3 -12,-0.4 10,-2.1 -14,-0.3 11,-0.3 0.473 96.0 72.4 -85.1 -1.4 80.8 35.1 26.4 24 27 A L G < + 0 0 4 -3,-1.4 -1,-0.2 7,-0.2 -2,-0.2 0.654 68.1 109.0 -87.0 -16.6 80.2 35.2 22.7 25 28 A H S < S- 0 0 11 -3,-0.8 7,-2.3 -4,-0.5 2,-0.2 -0.347 73.8-113.1 -60.4 140.7 76.8 33.4 22.9 26 29 A T E -J 31 0B 73 5,-0.3 2,-0.4 6,-0.1 -1,-0.1 -0.472 27.0-169.5 -90.4 149.2 74.1 35.9 22.0 27 30 A I E > S-J 30 0B 0 3,-2.9 3,-1.8 -2,-0.2 203,-0.0 -0.993 87.7 -9.2-125.1 125.9 71.2 37.5 23.9 28 31 A A T 3 S- 0 0 6 -2,-0.4 -1,-0.1 1,-0.3 230,-0.0 0.904 133.2 -53.3 51.8 44.9 68.8 39.4 21.8 29 32 A G T 3 S+ 0 0 54 1,-0.1 -1,-0.3 249,-0.1 231,-0.1 0.405 122.1 96.4 76.3 0.0 71.1 38.9 18.8 30 33 A K E < S-J 27 0B 73 -3,-1.8 -3,-2.9 -5,-0.0 -1,-0.1 -0.972 82.9-100.0-125.7 135.6 74.1 40.4 20.5 31 34 A P E >> -J 26 0B 24 0, 0.0 4,-1.4 0, 0.0 3,-0.6 -0.150 33.2-119.5 -47.7 140.6 77.0 38.6 22.3 32 35 A M H >> S+ 0 0 0 -7,-2.3 4,-1.4 1,-0.3 3,-0.7 0.917 115.3 51.9 -50.1 -47.0 76.6 38.6 26.1 33 36 A V H 3> S+ 0 0 0 -10,-2.1 4,-2.6 1,-0.2 -1,-0.3 0.816 101.7 60.4 -63.8 -31.1 79.9 40.5 26.4 34 37 A K H <> S+ 0 0 46 -3,-0.6 4,-2.3 -11,-0.3 -1,-0.2 0.846 101.3 54.2 -64.8 -34.5 78.8 43.1 24.0 35 38 A H H S+ 0 0 0 -4,-2.4 5,-1.9 2,-0.2 4,-0.5 0.914 110.6 50.7 -63.0 -42.9 80.1 50.2 30.6 41 44 A H H ><5S+ 0 0 120 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.935 110.5 46.3 -62.6 -47.3 80.3 52.7 27.7 42 45 A Q H 3<5S+ 0 0 105 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.674 102.7 66.2 -74.7 -12.2 77.0 54.4 28.6 43 46 A L H 3<5S- 0 0 21 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.682 125.4-102.7 -74.4 -20.9 78.1 54.5 32.2 44 47 A G T <<5 + 0 0 53 -3,-1.5 -41,-0.4 -4,-0.5 -3,-0.2 0.561 57.7 173.6 109.9 17.0 80.8 56.9 31.1 45 48 A S < - 0 0 11 -5,-1.9 -41,-0.2 1,-0.1 -1,-0.2 -0.342 21.5-165.4 -65.5 127.2 83.8 54.5 31.1 46 49 A E S S+ 0 0 124 -43,-3.2 2,-0.4 1,-0.2 -42,-0.2 0.903 79.2 20.6 -75.9 -46.1 87.0 56.0 29.7 47 50 A N - 0 0 55 -44,-0.5 -42,-2.5 2,-0.0 2,-0.5 -0.948 63.8-160.8-120.8 147.7 88.7 52.7 29.3 48 51 A I E -b 5 0A 9 -2,-0.4 21,-2.9 -44,-0.2 2,-0.7 -0.951 10.7-157.8-126.3 110.5 87.2 49.2 29.1 49 52 A H E -bc 6 69A 3 -44,-2.8 -42,-3.0 -2,-0.5 2,-0.8 -0.797 6.5-158.3 -91.9 113.9 89.7 46.4 29.8 50 53 A L E -bc 7 70A 0 19,-2.8 21,-2.3 -2,-0.7 2,-0.8 -0.815 2.1-156.1 -98.6 107.1 88.6 43.1 28.3 51 54 A I E +bc 8 71A 0 -44,-2.7 -42,-2.3 -2,-0.8 2,-0.3 -0.736 29.4 163.3 -82.1 111.5 90.1 40.1 30.0 52 55 A Y E + c 0 72A 21 19,-1.8 21,-3.0 -2,-0.8 -42,-0.3 -0.812 17.3 141.3-127.9 167.2 90.0 37.4 27.4 53 56 A G > + 0 0 17 1,-0.6 3,-0.9 -44,-0.5 -42,-0.1 -0.020 53.4 63.9-162.6 -84.9 91.7 34.0 26.9 54 57 A H T 3 S+ 0 0 73 -44,-1.7 -1,-0.6 1,-0.3 5,-0.1 -0.289 112.5 17.3 -62.0 147.5 89.8 31.0 25.5 55 58 A G T 3> S+ 0 0 29 -3,-0.1 4,-2.6 -35,-0.1 -1,-0.3 0.841 82.0 165.3 54.2 38.0 88.5 31.3 21.9 56 59 A G H <> + 0 0 20 -3,-0.9 4,-2.0 1,-0.2 5,-0.1 0.864 68.3 47.0 -51.8 -48.2 90.9 34.2 21.5 57 60 A D H > S+ 0 0 123 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.894 113.1 49.8 -64.9 -39.0 90.8 34.4 17.7 58 61 A L H > S+ 0 0 57 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.889 107.4 54.0 -67.8 -39.6 87.0 34.2 17.8 59 62 A M H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.941 111.5 47.1 -56.5 -44.7 86.8 37.0 20.4 60 63 A R H < S+ 0 0 115 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.873 115.2 42.7 -67.6 -41.0 88.9 39.2 18.1 61 64 A T H >< S+ 0 0 81 -4,-2.2 3,-0.9 1,-0.2 -1,-0.2 0.936 118.3 44.7 -72.3 -44.5 87.0 38.5 14.9 62 65 A H H 3< S+ 0 0 96 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.729 126.5 30.5 -72.2 -23.2 83.5 38.8 16.5 63 66 A L T >< S+ 0 0 3 -4,-1.6 3,-1.9 -5,-0.3 -1,-0.2 -0.000 77.4 131.2-124.8 27.1 84.4 41.9 18.5 64 67 A A T < S+ 0 0 74 -3,-0.9 -1,-0.1 1,-0.3 -2,-0.1 0.789 74.5 46.8 -53.6 -35.5 86.9 43.6 16.2 65 68 A N T 3 S+ 0 0 150 -4,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.365 82.2 117.9 -93.4 4.9 85.3 47.0 16.3 66 69 A E < - 0 0 40 -3,-1.9 2,-1.9 1,-0.1 -3,-0.1 -0.559 68.9-125.9 -77.0 134.5 84.8 47.3 20.1 67 70 A Q + 0 0 166 -2,-0.3 2,-0.3 2,-0.0 -19,-0.1 -0.571 66.0 123.8 -77.9 79.8 86.6 50.2 21.8 68 71 A V - 0 0 22 -2,-1.9 2,-0.6 -21,-0.1 -19,-0.2 -0.947 66.7-113.1-137.6 157.9 88.4 48.0 24.4 69 72 A N E -c 49 0A 55 -21,-2.9 -19,-2.8 -2,-0.3 2,-1.0 -0.845 34.4-134.6 -88.9 122.2 91.8 47.2 25.7 70 73 A W E -c 50 0A 48 -2,-0.6 2,-0.8 -21,-0.2 -19,-0.1 -0.692 26.1-178.8 -85.8 103.5 92.6 43.6 24.8 71 74 A V E -c 51 0A 13 -21,-2.3 -19,-1.8 -2,-1.0 2,-0.6 -0.842 13.1-154.9-109.2 98.3 94.1 42.0 27.9 72 75 A L E -c 52 0A 88 -2,-0.8 2,-0.7 -21,-0.2 -19,-0.2 -0.628 1.9-158.7 -81.1 116.5 95.0 38.4 27.1 73 76 A Q - 0 0 8 -21,-3.0 3,-0.1 -2,-0.6 9,-0.1 -0.853 3.2-166.5 -95.5 112.1 95.1 36.2 30.2 74 77 A T S S+ 0 0 122 -2,-0.7 2,-0.4 1,-0.2 -1,-0.1 0.843 74.4 29.0 -72.5 -33.0 97.3 33.1 29.5 75 78 A E S S- 0 0 116 3,-0.1 2,-1.3 6,-0.0 -1,-0.2 -0.993 73.0-133.5-130.9 139.8 96.1 31.2 32.6 76 79 A Q + 0 0 70 -2,-0.4 3,-0.1 1,-0.2 -23,-0.0 -0.689 42.1 153.1 -88.6 89.0 92.8 31.3 34.5 77 80 A L - 0 0 62 -2,-1.3 116,-2.6 1,-0.4 -1,-0.2 0.247 64.3 -62.6-104.4 10.6 94.1 31.5 38.1 78 81 A G > - 0 0 10 114,-0.2 4,-2.3 1,-0.1 -1,-0.4 -0.423 54.8 -75.1 127.0 162.8 91.1 33.3 39.5 79 82 A T H > S+ 0 0 43 1,-0.2 4,-2.2 2,-0.2 115,-0.2 0.823 126.6 52.2 -62.1 -33.1 89.1 36.5 39.4 80 83 A A H > S+ 0 0 2 113,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.878 110.1 48.9 -69.5 -38.8 91.7 38.5 41.3 81 84 A H H > S+ 0 0 32 112,-0.8 4,-1.0 2,-0.2 -2,-0.2 0.896 110.2 53.2 -63.6 -40.5 94.4 37.3 38.9 82 85 A A H >X S+ 0 0 5 -4,-2.3 3,-1.0 111,-0.3 4,-0.5 0.961 111.3 43.1 -60.8 -53.4 92.2 38.3 36.0 83 86 A V H >X S+ 0 0 0 -4,-2.2 3,-1.2 1,-0.2 4,-0.8 0.844 106.9 62.3 -63.5 -34.1 91.6 41.8 37.2 84 87 A Q H 3< S+ 0 0 74 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.746 90.2 69.1 -64.9 -24.0 95.3 42.2 38.1 85 88 A Q H << S+ 0 0 58 -4,-1.0 -1,-0.3 -3,-1.0 -2,-0.2 0.849 107.8 37.2 -58.8 -34.5 96.2 41.7 34.4 86 89 A A H X< S+ 0 0 0 -3,-1.2 3,-2.2 -4,-0.5 4,-0.3 0.587 92.5 94.0 -92.7 -12.5 94.6 45.1 33.7 87 90 A A G >< S+ 0 0 7 -4,-0.8 3,-1.9 1,-0.3 -1,-0.2 0.809 71.6 66.2 -57.0 -37.3 95.8 46.8 36.9 88 91 A P G 3 S+ 0 0 101 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.718 104.1 50.3 -54.7 -18.6 99.0 48.3 35.3 89 92 A F G < S+ 0 0 106 -3,-2.2 2,-0.3 2,-0.1 -2,-0.2 0.444 83.3 111.0-100.9 -4.8 96.6 50.4 33.3 90 93 A F < - 0 0 5 -3,-1.9 2,-0.3 -4,-0.3 6,-0.1 -0.563 67.5-131.0 -71.1 131.1 94.4 51.7 36.1 91 94 A K > - 0 0 109 -2,-0.3 3,-1.5 1,-0.1 83,-0.6 -0.656 18.8-126.0 -76.2 138.9 94.8 55.4 36.8 92 95 A D T 3 S+ 0 0 86 -2,-0.3 83,-1.7 1,-0.3 84,-0.3 0.889 105.2 39.0 -55.6 -43.0 95.3 55.9 40.6 93 96 A N T 3 S+ 0 0 128 81,-0.2 -91,-0.4 80,-0.1 2,-0.3 0.044 95.6 95.5-106.0 27.8 92.5 58.4 41.0 94 97 A E S < S- 0 0 2 -3,-1.5 80,-2.2 -93,-0.1 -91,-0.2 -0.853 75.8-116.0-106.6 150.3 89.9 56.9 38.7 95 98 A N E -aD 3 173A 13 -93,-2.7 -91,-2.1 -2,-0.3 2,-0.4 -0.599 27.1-153.2 -78.9 148.6 87.1 54.6 39.8 96 99 A I E -aD 4 172A 0 76,-2.6 76,-1.8 -2,-0.2 2,-0.5 -0.995 5.4-162.4-127.6 126.5 87.2 51.0 38.5 97 100 A V E -aD 5 171A 0 -93,-2.0 -91,-2.6 -2,-0.4 2,-0.5 -0.933 9.6-147.5-110.5 131.9 84.1 48.8 38.1 98 101 A V E +aD 6 170A 0 72,-2.4 72,-0.6 -2,-0.5 2,-0.3 -0.883 23.8 172.7-102.5 124.0 84.5 45.1 37.7 99 102 A L E -a 7 0A 2 -93,-3.0 -91,-2.4 -2,-0.5 2,-0.5 -0.854 27.7-123.0-128.5 162.1 81.9 43.3 35.5 100 103 A Y E > -a 8 0A 40 -2,-0.3 3,-1.8 3,-0.3 -91,-0.2 -0.921 7.7-145.3-115.1 129.6 81.4 39.8 34.2 101 104 A G T 3 S+ 0 0 0 -93,-3.1 -65,-0.2 -2,-0.5 -66,-0.2 0.651 101.1 54.1 -65.5 -18.8 81.1 39.0 30.5 102 105 A D T 3 S+ 0 0 32 -94,-0.3 121,-1.6 1,-0.2 -1,-0.3 0.119 96.0 69.0-103.9 17.6 78.6 36.2 31.2 103 106 A A X + 0 0 14 -3,-1.8 3,-0.7 119,-0.2 -3,-0.3 -0.670 59.5 160.9-129.8 78.9 76.3 38.3 33.3 104 107 A P T 3 + 0 0 5 0, 0.0 -65,-0.1 0, 0.0 -1,-0.1 0.530 54.6 73.3 -83.1 -11.5 74.8 40.6 30.6 105 108 A L T 3 + 0 0 13 116,-0.5 115,-0.2 113,-0.3 114,-0.1 0.483 61.6 125.1 -85.7 -4.8 71.6 42.0 32.2 106 109 A I < - 0 0 7 -3,-0.7 2,-0.2 113,-0.2 114,-0.1 -0.336 55.3-136.0 -57.7 127.6 73.4 44.3 34.7 107 110 A T > - 0 0 22 1,-0.1 4,-1.8 -2,-0.1 5,-0.1 -0.555 15.0-128.2 -95.2 154.1 72.0 47.8 34.2 108 111 A K H > S+ 0 0 65 -2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.832 110.2 57.1 -57.3 -37.7 73.6 51.3 34.0 109 112 A E H > S+ 0 0 115 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.930 106.8 45.6 -65.1 -48.7 71.2 52.5 36.7 110 113 A T H > S+ 0 0 6 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.884 114.2 50.4 -60.4 -38.4 72.2 49.9 39.3 111 114 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.775 105.0 55.8 -76.0 -27.5 75.8 50.5 38.5 112 115 A E H X S+ 0 0 84 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.910 108.2 49.3 -67.1 -43.7 75.4 54.3 38.9 113 116 A K H X S+ 0 0 116 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.855 110.4 51.8 -59.0 -40.0 74.1 53.7 42.4 114 117 A L H X S+ 0 0 0 -4,-1.5 4,-0.6 2,-0.2 3,-0.4 0.953 111.4 45.3 -63.8 -49.9 77.0 51.4 43.1 115 118 A I H >< S+ 0 0 39 -4,-2.3 3,-0.8 1,-0.2 -2,-0.2 0.879 112.2 52.7 -60.6 -38.7 79.6 54.0 42.0 116 119 A E H 3< S+ 0 0 173 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.785 107.2 51.9 -70.9 -28.6 77.7 56.7 44.0 117 120 A A H 3< S+ 0 0 37 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.552 80.6 114.7 -85.7 -8.4 77.8 54.7 47.2 118 121 A K << - 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0 0 73 -2,-0.6 4,-1.5 -14,-0.3 3,-1.3 -0.239 27.1-101.0 -72.5 160.5 81.3 31.3 52.5 152 155 A Q T 34 S+ 0 0 61 1,-0.3 3,-0.5 -17,-0.2 -16,-0.1 0.887 119.8 48.8 -44.5 -53.0 78.7 28.4 52.8 153 156 A K T 34 S+ 0 0 143 1,-0.2 -1,-0.3 -18,-0.1 -2,-0.0 0.640 114.1 45.4 -71.0 -15.9 81.1 26.0 54.5 154 157 A D T <4 S+ 0 0 116 -3,-1.3 -1,-0.2 2,-0.1 -2,-0.2 0.666 88.2 106.3 -98.4 -20.7 82.3 28.5 57.1 155 158 A A < - 0 0 17 -4,-1.5 2,-0.1 -3,-0.5 -4,-0.0 -0.258 62.0-133.9 -69.2 145.6 79.0 30.0 58.2 156 159 A N > - 0 0 77 1,-0.0 4,-1.5 0, 0.0 3,-0.1 -0.215 40.0 -83.5 -83.9-177.2 77.3 29.2 61.5 157 160 A A T 4 S+ 0 0 82 1,-0.2 4,-0.5 2,-0.2 3,-0.1 0.893 128.3 40.5 -58.9 -46.6 73.6 28.4 61.9 158 161 A E T 4 S+ 0 0 148 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.764 110.7 57.8 -76.2 -25.8 72.3 31.9 62.0 159 162 A Q T >4 S+ 0 0 40 1,-0.2 3,-1.0 2,-0.2 -1,-0.2 0.780 97.4 63.2 -73.5 -27.7 74.6 33.2 59.3 160 163 A L T 3< S+ 0 0 58 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.783 96.5 58.9 -64.7 -27.9 73.1 30.5 57.0 161 164 A N T 3 S+ 0 0 116 -4,-0.5 -1,-0.2 -3,-0.4 2,-0.2 0.593 78.4 110.1 -80.7 -11.5 69.8 32.3 57.3 162 165 A I < - 0 0 48 -3,-1.0 -22,-0.0 -4,-0.3 -3,-0.0 -0.494 50.4-167.9 -61.6 130.0 71.2 35.5 55.9 163 166 A K + 0 0 91 -2,-0.2 -33,-2.1 -31,-0.1 2,-0.2 0.663 56.6 98.9 -95.0 -22.9 69.7 36.0 52.4 164 167 A E E - E 0 129A 16 -35,-0.2 -25,-1.9 -25,-0.2 2,-0.3 -0.518 56.1-178.2 -74.6 136.2 72.0 38.8 51.3 165 168 A V E -HE 138 128A 2 -37,-1.9 -37,-1.8 -27,-0.2 2,-0.3 -0.891 29.1-101.8-141.6 155.0 74.8 37.5 49.1 166 169 A N E - E 0 127A 23 -29,-1.8 -29,-0.2 -2,-0.3 -39,-0.2 -0.645 21.9-174.9 -84.6 131.9 77.9 38.5 47.2 167 170 A T E - 0 0 31 -41,-1.6 -1,-0.1 -2,-0.3 -40,-0.1 0.601 39.5-124.1 -97.0 -17.5 77.7 39.0 43.4 168 171 A G E S+ 0 0 10 -42,-0.4 2,-0.4 1,-0.3 -41,-0.1 0.321 72.4 120.9 88.3 -8.9 81.4 39.7 42.8 169 172 A V E + 0 0 10 -43,-0.4 -43,-2.5 -72,-0.0 -1,-0.3 -0.751 36.9 153.4 -91.9 137.5 80.8 43.1 41.1 170 173 A M E -DE 98 125A 1 -72,-0.6 -72,-2.4 -2,-0.4 2,-0.4 -0.972 34.7-137.0-157.2 164.8 82.4 46.0 42.9 171 174 A V E +DE 97 124A 0 -47,-2.1 -47,-2.1 -2,-0.3 2,-0.3 -0.998 29.7 147.0-133.7 131.8 83.9 49.5 42.5 172 175 A S E -DE 96 123A 0 -76,-1.8 -76,-2.6 -2,-0.4 -49,-0.1 -0.961 49.4 -86.1-151.2 168.5 87.0 50.9 44.0 173 176 A D E > -D 95 0A 5 -51,-0.5 4,-1.9 -2,-0.3 -78,-0.2 -0.355 41.7-111.5 -75.4 159.4 89.7 53.5 43.0 174 177 A G H > S+ 0 0 0 -80,-2.2 4,-2.2 -83,-0.6 -82,-0.2 0.843 113.4 51.9 -62.4 -39.6 92.6 52.4 40.9 175 178 A A H > S+ 0 0 33 -83,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.916 109.4 50.4 -64.9 -44.2 95.3 52.8 43.5 176 179 A S H > S+ 0 0 2 -84,-0.3 4,-2.9 1,-0.2 5,-0.3 0.910 109.8 51.5 -58.3 -43.7 93.4 50.7 46.0 177 180 A F H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 5,-0.3 0.916 110.0 48.1 -61.5 -46.2 93.0 48.0 43.4 178 181 A K H X S+ 0 0 69 -4,-2.2 4,-1.1 1,-0.2 -1,-0.2 0.890 115.8 45.1 -59.4 -41.7 96.7 47.9 42.6 179 182 A K H < S+ 0 0 89 -4,-2.2 4,-0.3 2,-0.2 -2,-0.2 0.916 118.7 39.3 -70.9 -46.2 97.6 47.7 46.3 180 183 A W H >< S+ 0 0 0 -4,-2.9 3,-1.4 1,-0.2 4,-0.4 0.880 109.4 58.6 -78.2 -36.7 95.0 45.1 47.4 181 184 A L H >< S+ 0 0 5 -4,-2.5 3,-1.4 -5,-0.3 -1,-0.2 0.893 101.3 56.9 -60.2 -39.0 95.3 42.9 44.3 182 185 A A T 3< S+ 0 0 73 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.661 106.4 52.9 -65.8 -14.8 99.0 42.4 45.0 183 186 A R T < S+ 0 0 105 -3,-1.4 2,-0.3 -4,-0.3 -1,-0.3 0.428 80.8 107.6-100.9 -1.7 98.0 41.1 48.5 184 187 A V < - 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