==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 31-MAY-09 3HNR . COMPND 2 MOLECULE: PROBABLE METHYLTRANSFERASE BT9727_4108; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THURINGIENSIS SEROVAR . AUTHOR J.SEETHARAMAN,H.NEELY,S.SAHDEV,H.JANJUA,R.XIAO,C.CICCOSANTI, . 193 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9876.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 8.3 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 . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 12 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 61 31.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 0 1 1 3 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 0 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 2 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 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 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 24 A D 0 0 172 0, 0.0 3,-0.2 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 21.3 7.3 3.7 98.6 2 25 A I > + 0 0 133 1,-0.2 3,-0.5 2,-0.2 4,-0.3 0.757 360.0 62.4 -71.2 -21.3 6.4 7.0 96.9 3 26 A Q T 3 S+ 0 0 37 1,-0.2 3,-0.3 2,-0.1 4,-0.3 0.845 108.0 37.8 -70.7 -36.7 5.3 8.1 100.4 4 27 A Y T 3> S+ 0 0 53 -3,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.238 84.7 107.4 -99.8 12.3 8.8 7.7 101.8 5 28 A K T <4 S+ 0 0 148 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.1 0.893 88.0 37.1 -55.3 -43.0 10.5 9.1 98.7 6 29 A E T >4 S+ 0 0 84 -3,-0.3 3,-1.2 -4,-0.3 174,-0.4 0.837 110.1 60.2 -81.4 -33.6 11.3 12.3 100.5 7 30 A V T 34 S+ 0 0 9 -4,-0.3 -2,-0.2 1,-0.3 -1,-0.2 0.827 114.2 37.9 -62.2 -31.8 12.1 10.8 103.9 8 31 A F T >< S+ 0 0 89 -4,-1.9 3,-1.9 172,-0.1 -1,-0.3 0.255 84.0 137.4-104.5 12.0 14.9 8.8 102.3 9 32 A A T < S+ 0 0 20 -3,-1.2 172,-0.1 1,-0.3 171,-0.1 -0.346 80.9 8.5 -57.1 133.9 16.0 11.6 99.9 10 33 A H T 3> S+ 0 0 115 3,-0.1 4,-2.5 1,-0.1 -1,-0.3 0.783 83.6 159.8 63.2 26.0 19.8 11.7 99.9 11 34 A Y H <> S+ 0 0 55 -3,-1.9 4,-1.7 1,-0.2 5,-0.2 0.900 71.0 45.4 -42.8 -56.4 19.8 8.4 101.9 12 35 A E H > S+ 0 0 93 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.877 110.5 52.5 -58.8 -44.0 23.4 7.6 100.9 13 36 A D H > S+ 0 0 95 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.872 106.5 56.8 -61.5 -35.6 24.7 11.1 101.5 14 37 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.912 109.3 42.4 -61.9 -45.3 23.1 10.8 105.0 15 38 A L H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.881 113.6 54.7 -68.1 -36.6 25.1 7.7 105.9 16 39 A E H X S+ 0 0 94 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.934 106.9 50.0 -59.2 -50.8 28.2 9.3 104.3 17 40 A D H X S+ 0 0 39 -4,-3.0 4,-0.6 1,-0.2 -1,-0.2 0.896 111.7 47.2 -57.7 -44.2 27.8 12.4 106.5 18 41 A V H >< S+ 0 0 0 -4,-1.8 3,-0.9 1,-0.2 -1,-0.2 0.922 112.3 51.2 -65.0 -42.8 27.5 10.3 109.7 19 42 A V H >< S+ 0 0 4 -4,-2.7 3,-1.9 1,-0.2 -2,-0.2 0.941 105.6 54.4 -58.8 -49.3 30.5 8.2 108.6 20 43 A N H 3< S+ 0 0 120 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.606 107.3 51.8 -62.7 -13.4 32.7 11.3 108.0 21 44 A K T << S+ 0 0 34 -3,-0.9 2,-0.3 -4,-0.6 -1,-0.3 0.267 97.4 85.3-106.6 10.5 32.0 12.6 111.5 22 45 A S < - 0 0 4 -3,-1.9 2,-0.3 -4,-0.1 4,-0.1 -0.864 52.5-179.6-116.1 148.5 33.0 9.4 113.3 23 46 A F - 0 0 81 -2,-0.3 62,-0.2 2,-0.1 63,-0.2 -0.945 43.0 -6.8-143.7 162.7 36.4 8.1 114.4 24 47 A G S S+ 0 0 33 -2,-0.3 22,-1.0 61,-0.1 2,-0.6 -0.211 115.4 11.0 56.7-140.6 38.1 5.1 116.2 25 48 A N E S-a 46 0A 37 58,-0.2 60,-2.4 20,-0.1 61,-1.6 -0.617 77.0-156.7 -75.8 116.2 35.9 2.4 117.7 26 49 A V E -ab 47 86A 0 20,-3.7 22,-2.5 -2,-0.6 2,-0.7 -0.825 10.2-160.3-102.3 128.5 32.3 2.9 116.5 27 50 A L E -ab 48 87A 0 59,-2.4 61,-2.6 -2,-0.5 2,-0.5 -0.903 15.4-162.7-106.2 109.4 29.3 1.6 118.4 28 51 A E E -ab 49 88A 1 20,-2.5 22,-1.2 -2,-0.7 2,-0.4 -0.816 4.9-160.5-100.9 128.7 26.3 1.5 116.0 29 52 A F E S+a 50 0A 1 59,-3.0 61,-0.4 -2,-0.5 22,-0.2 -0.841 74.4 19.4-103.9 139.3 22.7 1.2 117.3 30 53 A G - 0 0 20 20,-1.2 60,-0.3 -2,-0.4 -1,-0.2 0.959 66.2-179.5 70.4 52.6 19.9 -0.0 115.0 31 54 A V > + 0 0 4 19,-1.9 3,-2.9 -3,-0.3 4,-0.4 0.757 13.1 173.4 -55.8 -27.8 22.1 -1.8 112.5 32 55 A G T 3 S- 0 0 18 1,-0.3 28,-0.4 18,-0.2 -1,-0.2 -0.298 72.6 -15.3 53.6-129.8 19.1 -2.8 110.5 33 56 A T T 3 S- 0 0 39 -3,-0.1 -1,-0.3 26,-0.1 30,-0.2 0.275 102.6-103.2 -89.1 12.1 20.2 -4.4 107.2 34 57 A G S <> S+ 0 0 0 -3,-2.9 4,-2.6 -4,-0.1 -2,-0.2 0.636 76.1 137.7 80.6 18.6 23.7 -3.0 107.8 35 58 A N H > S+ 0 0 42 -4,-0.4 4,-1.4 1,-0.2 5,-0.2 0.937 78.1 41.4 -62.7 -45.8 23.7 -0.1 105.3 36 59 A L H > S+ 0 0 3 -5,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.925 114.2 52.4 -65.6 -45.5 25.5 2.4 107.7 37 60 A T H > S+ 0 0 0 -6,-0.3 4,-3.3 1,-0.2 5,-0.3 0.927 103.9 59.2 -53.7 -48.5 27.9 -0.3 108.9 38 61 A N H X S+ 0 0 65 -4,-2.6 4,-2.5 1,-0.3 -1,-0.2 0.885 110.2 40.0 -48.2 -50.6 28.8 -1.1 105.3 39 62 A K H X S+ 0 0 42 -4,-1.4 4,-1.6 2,-0.2 -1,-0.3 0.813 114.2 55.7 -71.9 -29.4 30.0 2.5 104.7 40 63 A L H <>S+ 0 0 0 -4,-2.1 5,-2.1 2,-0.2 -2,-0.2 0.866 111.0 43.8 -68.1 -39.7 31.6 2.5 108.1 41 64 A L H ><5S+ 0 0 54 -4,-3.3 3,-2.6 3,-0.2 -2,-0.2 0.921 109.6 55.4 -71.3 -44.9 33.6 -0.6 107.3 42 65 A L H 3<5S+ 0 0 135 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.870 103.8 57.1 -54.3 -36.1 34.5 0.7 103.8 43 66 A A T 3<5S- 0 0 43 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.297 120.8-111.6 -79.5 10.6 35.9 3.8 105.7 44 67 A G T < 5 + 0 0 66 -3,-2.6 2,-0.2 1,-0.2 -3,-0.2 0.838 65.8 151.1 64.8 32.4 38.2 1.5 107.6 45 68 A R < - 0 0 59 -5,-2.1 2,-0.6 -6,-0.1 -1,-0.2 -0.650 50.7-120.3 -93.9 156.0 36.4 2.1 110.9 46 69 A T E -a 25 0A 68 -22,-1.0 -20,-3.7 -2,-0.2 2,-0.4 -0.860 41.7-166.7 -93.8 121.3 36.3 -0.5 113.7 47 70 A V E -a 26 0A 10 -2,-0.6 2,-0.4 -22,-0.2 22,-0.4 -0.910 24.3-170.1-123.0 143.2 32.6 -1.2 114.3 48 71 A Y E -a 27 0A 61 -22,-2.5 -20,-2.5 -2,-0.4 2,-0.2 -0.994 24.1-143.5-125.8 123.7 30.4 -3.0 116.9 49 72 A G E -ac 28 70A 2 20,-2.2 22,-1.8 -2,-0.4 2,-0.4 -0.604 16.5-173.2 -97.9 154.0 26.8 -3.6 116.1 50 73 A I E +ac 29 71A 3 -22,-1.2 -19,-1.9 -2,-0.2 -20,-1.2 -0.996 17.9 149.8-140.2 129.6 23.5 -3.5 118.1 51 74 A E - 0 0 19 20,-1.8 23,-0.1 -2,-0.4 6,-0.1 -0.840 30.4-159.0-164.9 121.5 20.1 -4.6 116.8 52 75 A P S S+ 0 0 65 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.855 74.0 84.7 -71.2 -37.2 17.2 -6.1 118.7 53 76 A S > - 0 0 43 1,-0.2 4,-2.4 2,-0.1 5,-0.1 -0.548 58.9-164.2 -73.8 121.0 15.5 -7.6 115.7 54 77 A R H > S+ 0 0 161 -2,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.866 91.7 62.5 -69.6 -35.9 16.9 -11.0 114.8 55 78 A E H > S+ 0 0 141 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.890 110.4 39.7 -55.4 -40.4 15.2 -10.6 111.4 56 79 A M H > S+ 0 0 52 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.920 107.4 60.0 -76.5 -47.0 17.5 -7.6 110.8 57 80 A R H X S+ 0 0 22 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.784 105.0 54.6 -53.2 -26.7 20.6 -9.0 112.3 58 81 A M H X S+ 0 0 109 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.982 105.1 47.6 -71.3 -59.0 20.4 -11.8 109.7 59 82 A I H X S+ 0 0 70 -4,-1.2 4,-1.7 1,-0.2 -2,-0.2 0.848 114.8 49.3 -51.1 -37.1 20.2 -9.6 106.6 60 83 A A H X S+ 0 0 0 -4,-2.1 4,-3.3 -28,-0.4 -1,-0.2 0.918 106.4 52.5 -70.4 -44.7 23.2 -7.6 107.9 61 84 A K H < S+ 0 0 70 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.756 109.5 55.9 -61.1 -20.9 25.3 -10.7 108.7 62 85 A E H < S+ 0 0 142 -4,-1.5 -2,-0.2 1,-0.1 -1,-0.2 0.919 116.1 30.9 -76.1 -48.4 24.5 -11.5 105.1 63 86 A K H < S+ 0 0 112 -4,-1.7 -2,-0.2 -30,-0.2 -3,-0.2 0.827 111.2 71.7 -81.3 -36.7 25.9 -8.3 103.5 64 87 A L S < S- 0 0 6 -4,-3.3 3,-0.1 -5,-0.2 4,-0.0 -0.430 97.3 -86.8 -82.4 157.3 28.6 -7.6 106.0 65 88 A P > - 0 0 84 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 -0.112 50.8-100.9 -55.3 158.6 31.9 -9.5 106.3 66 89 A K T 3 S+ 0 0 128 1,-0.2 3,-0.1 -3,-0.1 -4,-0.0 -0.281 108.1 47.0 -73.1 173.7 31.8 -12.6 108.6 67 90 A E T 3 S+ 0 0 194 1,-0.3 -1,-0.2 -3,-0.1 2,-0.1 0.096 77.9 139.5 80.1 -24.9 33.3 -12.1 112.0 68 91 A F < - 0 0 21 -3,-0.9 2,-0.4 -7,-0.1 -1,-0.3 -0.328 51.8-131.9 -56.9 125.0 31.3 -8.9 112.3 69 92 A S + 0 0 53 -22,-0.4 -20,-2.2 -3,-0.1 2,-0.3 -0.641 34.6 164.2 -83.5 133.4 30.0 -8.6 115.8 70 93 A I E -c 49 0A 23 -2,-0.4 -20,-0.2 -22,-0.2 2,-0.1 -0.772 15.6-164.2-154.5 101.1 26.3 -7.8 116.3 71 94 A T E -c 50 0A 33 -22,-1.8 -20,-1.8 -2,-0.3 -14,-0.0 -0.367 29.4-115.7 -82.2 163.0 24.6 -8.4 119.7 72 95 A E S S+ 0 0 105 -22,-0.2 -22,-0.1 -2,-0.1 -1,-0.1 0.290 74.9 114.6 -85.4 11.3 20.9 -8.4 120.3 73 96 A G - 0 0 15 1,-0.1 5,-0.3 2,-0.0 2,-0.3 0.248 50.0-143.5 -66.6-164.4 20.8 -5.4 122.6 74 97 A D - 0 0 69 3,-3.2 -1,-0.1 -23,-0.1 -23,-0.1 -0.906 39.4 -68.2-152.8 178.1 19.2 -2.0 122.1 75 98 A F S S+ 0 0 14 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.771 130.6 26.4 -42.7 -40.8 19.6 1.7 122.8 76 99 A L S S+ 0 0 39 1,-0.2 2,-0.5 31,-0.0 -1,-0.2 0.807 126.4 40.3 -97.7 -36.5 19.2 1.3 126.6 77 100 A S S S+ 0 0 85 2,-0.0 -3,-3.2 0, 0.0 2,-0.3 -0.965 79.8 123.5-119.0 116.4 20.4 -2.3 127.3 78 101 A F - 0 0 36 -2,-0.5 2,-0.4 -5,-0.3 -28,-0.1 -0.985 60.4 -85.0-164.0 166.1 23.4 -3.5 125.4 79 102 A E - 0 0 134 -2,-0.3 -8,-0.1 1,-0.0 -6,-0.0 -0.666 38.4-130.7 -83.8 132.2 26.9 -5.0 125.5 80 103 A V - 0 0 82 -2,-0.4 -1,-0.0 1,-0.2 -53,-0.0 -0.739 13.9-153.9 -85.8 110.9 29.7 -2.5 126.0 81 104 A P - 0 0 40 0, 0.0 -1,-0.2 0, 0.0 2,-0.0 0.885 42.2 -99.6 -48.2 -55.4 32.4 -3.3 123.3 82 105 A T S S+ 0 0 91 -57,-0.1 2,-0.5 0, 0.0 -2,-0.0 -0.419 92.8 18.8 167.6 -82.3 35.4 -1.8 125.2 83 106 A S - 0 0 71 -2,-0.0 2,-0.5 -57,-0.0 -58,-0.2 -0.968 69.4-167.9-120.8 110.9 36.7 1.6 124.2 84 107 A I + 0 0 13 -2,-0.5 29,-0.5 27,-0.3 -58,-0.2 -0.871 18.8 171.5-104.6 131.8 34.1 3.6 122.4 85 108 A D S S+ 0 0 53 -60,-2.4 32,-2.6 -2,-0.5 2,-0.3 0.731 73.1 14.8-103.2 -33.8 35.1 6.9 120.6 86 109 A T E -bd 26 117A 0 -61,-1.6 -59,-2.4 30,-0.2 2,-0.5 -0.990 60.3-152.5-150.3 136.1 31.9 7.5 118.8 87 110 A I E +bd 27 118A 0 30,-2.5 32,-2.3 -2,-0.3 2,-0.3 -0.913 26.7 178.0-107.3 127.1 28.3 6.2 119.0 88 111 A V E +bd 28 119A 0 -61,-2.6 -59,-3.0 -2,-0.5 2,-0.3 -0.842 16.9 157.0-131.8 169.1 26.1 6.2 115.9 89 112 A S E - d 0 120A 0 30,-1.0 32,-2.1 -2,-0.3 2,-0.4 -0.875 20.4-148.1-179.0 150.8 22.8 5.3 114.4 90 113 A T E S- d 0 121A 14 -61,-0.4 32,-0.2 -60,-0.3 -54,-0.1 -0.995 77.8 -5.8-133.6 136.4 20.6 6.4 111.4 91 114 A Y S S+ 0 0 35 30,-2.0 31,-0.2 -2,-0.4 -1,-0.1 0.846 114.2 83.8 51.2 43.0 16.8 6.4 111.3 92 115 A A > + 0 0 6 29,-0.5 3,-2.7 -3,-0.1 4,-0.1 0.597 54.3 81.5-138.6 -41.0 16.4 4.7 114.7 93 116 A F G > S+ 0 0 2 1,-0.3 3,-1.3 28,-0.3 29,-0.1 0.700 83.5 71.9 -49.0 -22.5 16.6 7.1 117.7 94 117 A H G 3 S+ 0 0 15 1,-0.3 60,-2.1 59,-0.0 -1,-0.3 0.497 77.7 78.0 -73.3 -3.4 12.9 8.0 117.2 95 118 A H G < S+ 0 0 102 -3,-2.7 2,-0.4 58,-0.2 -1,-0.3 0.388 87.2 75.9 -83.4 3.7 12.0 4.5 118.5 96 119 A L S < S- 0 0 15 -3,-1.3 5,-0.0 58,-0.2 -4,-0.0 -0.952 86.2-121.9-118.6 134.9 12.7 5.9 121.9 97 120 A T > - 0 0 42 -2,-0.4 4,-2.5 1,-0.1 3,-0.3 -0.228 38.2-101.4 -64.7 164.0 10.4 8.3 123.9 98 121 A D H > S+ 0 0 53 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.865 124.3 53.0 -58.0 -35.4 11.9 11.6 124.8 99 122 A D H > S+ 0 0 132 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.861 111.3 45.7 -67.0 -36.8 12.5 10.3 128.4 100 123 A E H > S+ 0 0 71 -3,-0.3 4,-3.0 2,-0.2 -2,-0.2 0.849 106.6 58.7 -73.8 -35.3 14.3 7.2 127.1 101 124 A K H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.847 106.8 49.7 -60.2 -34.8 16.3 9.4 124.7 102 125 A N H X S+ 0 0 64 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.857 109.5 49.5 -71.9 -39.4 17.6 11.2 127.8 103 126 A V H X S+ 0 0 71 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.944 112.1 50.0 -64.2 -45.8 18.5 8.0 129.6 104 127 A A H X S+ 0 0 0 -4,-3.0 4,-2.1 2,-0.2 5,-0.2 0.955 113.5 43.2 -56.7 -55.3 20.3 6.9 126.5 105 128 A I H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.882 112.3 54.0 -59.9 -39.0 22.3 10.1 126.1 106 129 A A H X S+ 0 0 38 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.875 111.6 47.0 -61.2 -36.5 23.0 10.2 129.9 107 130 A K H X S+ 0 0 74 -4,-2.1 4,-1.2 2,-0.2 -2,-0.2 0.816 111.0 48.7 -75.9 -33.2 24.4 6.6 129.5 108 131 A Y H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.805 107.8 56.1 -76.9 -28.4 26.5 7.4 126.4 109 132 A S H < S+ 0 0 17 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.848 106.3 51.7 -68.3 -33.5 27.9 10.4 128.3 110 133 A Q H < S+ 0 0 107 -4,-1.0 83,-0.3 -5,-0.2 -2,-0.2 0.818 115.5 40.3 -71.9 -31.4 28.9 8.0 131.0 111 134 A L H < S+ 0 0 41 -4,-1.2 -27,-0.3 81,-0.1 -2,-0.2 0.812 100.1 80.5 -88.0 -35.9 30.7 5.7 128.6 112 135 A L S < S- 0 0 0 -4,-2.5 2,-0.2 -5,-0.1 -27,-0.1 -0.360 72.3-128.7 -76.6 154.3 32.5 8.1 126.3 113 136 A N > - 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0 0 38 -2,-0.9 2,-0.2 -5,-0.3 -31,-0.1 -0.559 15.3-175.2 -79.2 148.6 9.7 12.2 116.6 156 179 A T - 0 0 9 -33,-0.4 -31,-2.9 -2,-0.2 2,-0.3 -0.670 23.2 -84.8-133.1-169.0 10.8 15.2 118.5 157 180 A R B > -g 125 0B 98 -2,-0.2 4,-1.9 -33,-0.2 -31,-0.2 -0.691 28.8-120.9-103.3 155.6 12.0 18.8 118.1 158 181 A I H > S+ 0 0 21 -33,-2.3 4,-2.1 -2,-0.3 -32,-0.1 0.895 111.8 54.2 -58.5 -44.6 15.5 20.1 117.6 159 182 A P H > S+ 0 0 73 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.854 107.5 50.6 -60.9 -35.6 15.4 22.3 120.7 160 183 A V H > S+ 0 0 36 2,-0.2 4,-2.1 -3,-0.2 -2,-0.2 0.941 112.4 45.5 -66.1 -47.6 14.4 19.3 122.9 161 184 A M H X S+ 0 0 7 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.833 109.7 58.4 -63.0 -33.1 17.3 17.2 121.6 162 185 A Q H X S+ 0 0 51 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.922 107.0 45.4 -61.5 -48.5 19.5 20.3 122.1 163 186 A T H X S+ 0 0 73 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.879 111.7 52.5 -65.3 -40.0 18.7 20.5 125.8 164 187 A I H X S+ 0 0 14 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.948 110.4 46.4 -62.6 -50.2 19.2 16.7 126.3 165 188 A F H <>S+ 0 0 0 -4,-2.3 5,-2.4 1,-0.2 3,-0.4 0.921 117.9 42.1 -59.0 -46.1 22.6 16.6 124.7 166 189 A E H ><5S+ 0 0 94 -4,-1.9 3,-1.6 1,-0.2 -1,-0.2 0.861 108.3 58.5 -71.2 -37.0 23.9 19.7 126.6 167 190 A N H 3<5S+ 0 0 122 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.734 108.4 49.9 -63.6 -21.6 22.3 18.6 129.9 168 191 A N T 3<5S- 0 0 32 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 -0.068 131.9 -87.8-108.2 32.5 24.4 15.5 129.5 169 192 A G T < 5S+ 0 0 26 -3,-1.6 20,-3.2 1,-0.2 21,-0.4 0.674 85.2 128.0 76.8 20.0 27.8 17.2 128.8 170 193 A F E < -F 188 0A 1 -5,-2.4 2,-0.5 18,-0.2 -1,-0.2 -0.798 48.6-153.4-115.2 153.9 27.6 17.6 125.0 171 194 A H E -F 187 0A 117 16,-1.6 16,-1.9 -2,-0.3 2,-0.3 -0.993 31.3-169.6-117.4 116.7 27.9 20.4 122.5 172 195 A V E -F 186 0A 14 -2,-0.5 2,-0.4 14,-0.2 14,-0.2 -0.870 17.6-160.6-117.9 148.5 25.9 19.5 119.5 173 196 A T E -F 185 0A 83 12,-2.4 12,-2.9 -2,-0.3 2,-0.5 -0.974 11.9-148.3-124.0 137.2 25.5 20.8 116.0 174 197 A F E -F 184 0A 35 -2,-0.4 2,-0.5 10,-0.2 10,-0.2 -0.919 13.5-178.0-110.8 129.2 22.6 20.1 113.7 175 198 A T E -F 183 0A 45 8,-2.4 8,-3.5 -2,-0.5 2,-0.4 -0.987 21.7-136.2-127.1 123.7 22.8 19.9 109.9 176 199 A R E +F 182 0A 122 -2,-0.5 6,-0.2 6,-0.3 3,-0.1 -0.624 24.3 173.3 -80.0 129.9 19.7 19.3 107.7 177 200 A L - 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