==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 31-AUG-06 2I7Q . COMPND 2 MOLECULE: CHOLINE KINASE ALPHA; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.M.RABEH,W.TEMPEL,L.NEDYALKOVA,G.WASNEY,R.LANDRY, . 344 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17273.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 244 70.9 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 . 39 11.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 18 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 143 41.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0 0 0 2 0 1 3 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 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 . 0 1 2 3 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 81 A E 0 0 176 0, 0.0 34,-2.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.9 21.5 13.7 35.7 2 82 A Q - 0 0 80 32,-0.2 32,-0.1 1,-0.1 2,-0.0 -0.656 360.0-127.7 -86.9 141.0 20.3 10.5 34.0 3 83 A P - 0 0 20 0, 0.0 -1,-0.1 0, 0.0 30,-0.1 -0.286 43.1 -73.3 -75.2 170.9 19.9 7.2 35.9 4 84 A E >> - 0 0 76 1,-0.1 4,-2.2 -2,-0.0 3,-0.9 -0.413 46.8-118.1 -60.4 140.5 21.5 3.9 34.9 5 85 A P H 3> S+ 0 0 86 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.832 112.7 61.3 -55.2 -33.2 19.6 2.5 31.9 6 86 A R H 3> S+ 0 0 101 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.933 110.6 39.4 -56.4 -45.1 18.6 -0.6 33.9 7 87 A T H <> S+ 0 0 34 -3,-0.9 4,-3.6 2,-0.2 5,-0.3 0.831 108.0 61.3 -81.5 -33.5 16.7 1.6 36.4 8 88 A R H X S+ 0 0 60 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.945 109.2 44.5 -50.4 -47.9 15.3 3.9 33.7 9 89 A R H X S+ 0 0 142 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.843 114.0 48.3 -73.0 -33.4 13.6 0.9 32.2 10 90 A R H X S+ 0 0 69 -4,-1.5 4,-3.0 2,-0.2 5,-0.2 0.951 113.7 48.1 -63.1 -50.8 12.4 -0.3 35.7 11 91 A A H X S+ 0 0 0 -4,-3.6 4,-2.5 1,-0.2 5,-0.3 0.906 110.7 51.9 -55.6 -43.8 11.1 3.2 36.5 12 92 A Y H X S+ 0 0 19 -4,-2.8 4,-2.3 -5,-0.3 -1,-0.2 0.916 111.0 46.9 -56.4 -46.7 9.4 3.3 33.1 13 93 A L H X S+ 0 0 86 -4,-1.7 4,-2.2 2,-0.2 5,-0.3 0.906 111.9 50.0 -67.1 -43.7 7.7 0.0 33.8 14 94 A W H X S+ 0 0 31 -4,-3.0 4,-2.3 2,-0.2 5,-0.3 0.930 114.3 44.3 -59.1 -46.7 6.6 1.1 37.3 15 95 A C H X S+ 0 0 1 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.908 113.3 51.4 -66.4 -39.0 5.1 4.4 36.0 16 96 A K H < S+ 0 0 63 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.883 119.9 32.7 -67.8 -37.4 3.5 2.7 33.1 17 97 A E H < S+ 0 0 138 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.748 124.1 41.8 -92.5 -25.9 1.7 0.0 35.1 18 98 A F H < S+ 0 0 81 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.2 0.673 104.7 68.8 -94.1 -22.2 1.0 1.9 38.5 19 99 A L S < S- 0 0 1 -4,-1.7 35,-0.0 -5,-0.3 69,-0.0 -0.845 74.6-133.9-106.5 139.6 -0.1 5.3 37.1 20 100 A P > + 0 0 67 0, 0.0 3,-1.4 0, 0.0 31,-0.1 -0.053 60.1 10.9 -77.9 177.6 -3.3 6.0 35.2 21 101 A G G >> S+ 0 0 25 1,-0.3 3,-1.4 2,-0.2 4,-0.7 -0.250 125.4 10.7 62.8-127.1 -4.2 7.9 32.0 22 102 A A G 34 S+ 0 0 10 1,-0.3 -1,-0.3 2,-0.2 3,-0.2 0.731 123.7 63.8 -59.8 -26.1 -1.4 9.0 29.7 23 103 A W G X4 S+ 0 0 0 -3,-1.4 3,-1.2 1,-0.2 -1,-0.3 0.804 93.5 60.6 -66.9 -33.0 1.1 7.0 31.6 24 104 A R T <4 S+ 0 0 135 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.823 111.2 39.7 -69.8 -32.3 -0.5 3.7 30.7 25 105 A G T 3< S+ 0 0 63 -4,-0.7 -1,-0.3 -3,-0.2 2,-0.2 0.162 88.3 130.1-100.0 17.2 0.0 4.3 26.9 26 106 A L < - 0 0 4 -3,-1.2 2,-0.3 -14,-0.1 -3,-0.1 -0.515 50.6-138.4 -80.2 137.2 3.5 5.8 27.2 27 107 A R > - 0 0 140 -2,-0.2 3,-1.6 1,-0.1 4,-0.5 -0.706 22.0-118.0 -88.5 147.4 6.3 4.6 25.0 28 108 A E G > S+ 0 0 65 -2,-0.3 3,-1.3 1,-0.3 -1,-0.1 0.834 113.9 58.4 -52.3 -40.9 9.8 4.1 26.6 29 109 A D G 3 S+ 0 0 109 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.766 104.6 53.1 -65.0 -22.8 11.3 6.7 24.3 30 110 A E G < S+ 0 0 42 -3,-1.6 2,-0.3 2,-0.0 -1,-0.2 0.528 85.5 110.0 -83.6 -11.6 8.8 9.3 25.6 31 111 A F < - 0 0 3 -3,-1.3 2,-0.5 -4,-0.5 13,-0.1 -0.520 51.7-159.7 -75.6 128.6 9.7 8.6 29.3 32 112 A H E +A 43 0A 96 11,-1.8 11,-3.0 -2,-0.3 2,-0.3 -0.940 17.2 164.9-108.8 128.2 11.6 11.4 31.3 33 113 A I E +A 42 0A 18 -2,-0.5 2,-0.4 9,-0.2 9,-0.2 -0.995 6.9 176.9-138.5 135.4 13.5 10.6 34.4 34 114 A S E -A 41 0A 44 7,-2.3 7,-2.7 -2,-0.3 2,-0.4 -0.993 33.4-107.0-136.0 146.3 16.1 12.6 36.4 35 115 A V E A 40 0A 46 -34,-2.4 5,-0.3 -2,-0.4 -2,-0.0 -0.577 360.0 360.0 -70.9 120.3 18.0 12.0 39.6 36 116 A I 0 0 99 3,-2.4 4,-0.2 -2,-0.4 -1,-0.2 0.726 360.0 360.0 -89.3 360.0 17.0 14.0 42.6 37 ! 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 38 123 A M 0 0 150 0, 0.0 24,-2.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 138.2 17.7 7.5 46.2 39 124 A L E - B 0 61A 46 22,-0.2 -3,-2.4 20,-0.0 2,-0.4 -0.841 360.0-176.7-117.1 139.1 15.1 9.8 44.6 40 125 A F E -AB 35 60A 15 20,-2.2 20,-3.5 -2,-0.3 2,-0.5 -0.993 22.5-136.2-134.0 141.9 14.0 10.4 40.9 41 126 A Q E -AB 34 59A 41 -7,-2.7 -7,-2.3 -2,-0.4 2,-0.4 -0.862 24.5-168.0 -89.6 127.0 11.6 12.7 39.2 42 127 A C E +AB 33 58A 0 16,-2.9 16,-2.5 -2,-0.5 2,-0.3 -0.942 14.1 173.3-116.4 136.9 9.6 10.9 36.6 43 128 A S E -AB 32 57A 27 -11,-3.0 -11,-1.8 -2,-0.4 14,-0.2 -0.986 33.0-116.1-151.1 156.0 7.6 12.8 34.1 44 129 A L - 0 0 4 12,-2.4 2,-0.1 -2,-0.3 -13,-0.1 -0.435 50.7 -91.4 -75.6 155.0 5.4 12.9 31.0 45 130 A P > - 0 0 12 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.497 33.5-120.8 -59.6 144.3 6.6 14.8 27.9 46 131 A D T 3 S+ 0 0 157 1,-0.3 -2,-0.0 -2,-0.1 10,-0.0 0.754 113.9 56.6 -59.0 -25.0 5.3 18.4 27.9 47 132 A T T 3 S+ 0 0 139 2,-0.1 2,-0.7 1,-0.0 -1,-0.3 0.306 85.8 91.2 -91.7 5.3 3.5 17.5 24.6 48 133 A T S < S- 0 0 28 -3,-2.2 -4,-0.1 0, 0.0 2,-0.1 -0.917 72.8-141.1-100.1 115.7 1.5 14.6 26.0 49 134 A A - 0 0 78 -2,-0.7 2,-0.3 1,-0.1 -2,-0.1 -0.370 20.2-108.7 -69.9 150.6 -1.8 15.8 27.3 50 135 A T - 0 0 48 1,-0.1 -1,-0.1 2,-0.1 -29,-0.1 -0.639 20.0-154.8 -77.9 138.8 -3.3 14.4 30.5 51 136 A L S S- 0 0 140 -2,-0.3 2,-0.1 -31,-0.1 -1,-0.1 0.733 73.2 -23.3 -88.4 -29.6 -6.3 12.1 29.9 52 137 A G S S- 0 0 49 -32,-0.1 -2,-0.1 2,-0.1 -30,-0.0 -0.336 108.3 -40.5-145.7-124.2 -7.8 12.5 33.3 53 138 A D S S+ 0 0 161 -2,-0.1 3,-0.1 -3,-0.0 -32,-0.0 0.081 82.5 135.7-109.8 22.8 -6.5 13.6 36.7 54 139 A E - 0 0 13 1,-0.1 2,-0.1 2,-0.0 -2,-0.1 -0.346 63.0 -99.5 -65.8 150.9 -3.2 11.6 36.6 55 140 A P - 0 0 19 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.461 16.9-146.2 -69.9 143.7 -0.0 13.5 37.8 56 141 A R S S+ 0 0 94 1,-0.3 -12,-2.4 -2,-0.1 2,-0.3 0.745 86.9 21.6 -81.8 -25.4 2.2 14.9 35.0 57 142 A K E -B 43 0A 81 -14,-0.2 41,-0.7 41,-0.1 2,-0.3 -1.000 68.1-178.1-146.7 157.5 5.1 14.1 37.3 58 143 A V E -BC 42 97A 0 -16,-2.5 -16,-2.9 -2,-0.3 2,-0.5 -0.882 27.0-113.4-140.5 165.5 6.0 11.9 40.2 59 144 A L E -BC 41 96A 16 37,-3.0 37,-3.0 -2,-0.3 2,-0.6 -0.892 21.4-157.2-105.0 127.3 8.7 11.0 42.7 60 145 A L E -BC 40 95A 1 -20,-3.5 -20,-2.2 -2,-0.5 2,-0.5 -0.937 8.6-168.3-106.1 117.6 10.2 7.6 42.6 61 146 A R E -BC 39 94A 72 33,-2.6 33,-2.2 -2,-0.6 2,-0.4 -0.928 3.4-161.4-106.6 119.9 11.8 6.6 45.8 62 147 A L E C 0 93A 33 -24,-2.5 31,-0.2 -2,-0.5 30,-0.1 -0.855 360.0 360.0-100.4 133.6 14.0 3.5 45.7 63 148 A Y 0 0 100 29,-2.4 -1,-0.2 -2,-0.4 30,-0.1 0.908 360.0 360.0 -77.7 360.0 14.8 1.7 49.0 64 ! 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 65 175 A E > 0 0 131 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -67.5 8.1 -5.8 59.8 66 176 A A H > + 0 0 76 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.821 360.0 53.5 -61.1 -34.4 9.7 -2.3 59.7 67 177 A M H > S+ 0 0 86 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.882 108.5 49.8 -67.6 -39.2 8.9 -2.2 55.9 68 178 A V H > S+ 0 0 91 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.952 112.8 47.0 -61.0 -48.5 5.3 -3.1 56.6 69 179 A L H X S+ 0 0 82 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.873 111.6 48.9 -63.3 -43.9 5.0 -0.3 59.2 70 180 A E H X S+ 0 0 59 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.902 113.4 47.9 -62.8 -41.2 6.7 2.4 57.1 71 181 A S H X S+ 0 0 21 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.924 112.7 46.9 -70.0 -44.0 4.4 1.6 54.2 72 182 A V H X S+ 0 0 58 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.940 112.9 50.5 -60.7 -44.6 1.2 1.6 56.2 73 183 A M H X S+ 0 0 14 -4,-2.3 4,-2.7 -5,-0.2 5,-0.3 0.950 111.2 47.4 -59.3 -50.2 2.2 4.8 57.9 74 184 A F H X S+ 0 0 11 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.926 112.3 50.0 -59.1 -42.9 2.9 6.6 54.6 75 185 A A H X S+ 0 0 34 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.902 112.5 47.2 -62.6 -40.6 -0.4 5.4 53.1 76 186 A I H X S+ 0 0 35 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.926 111.7 48.5 -69.0 -47.2 -2.4 6.6 56.1 77 187 A L H <>S+ 0 0 0 -4,-2.7 5,-2.4 -5,-0.2 6,-1.4 0.895 112.3 52.6 -60.8 -36.4 -0.7 10.0 56.2 78 188 A A H ><5S+ 0 0 12 -4,-2.5 3,-1.2 -5,-0.3 -2,-0.2 0.929 108.3 48.7 -61.4 -47.3 -1.4 10.2 52.4 79 189 A E H 3<5S+ 0 0 162 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.885 113.0 48.5 -56.5 -41.3 -5.1 9.4 52.9 80 190 A R T 3<5S- 0 0 100 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.387 111.8-119.9 -81.4 0.0 -5.3 12.0 55.6 81 191 A S T < 5S+ 0 0 108 -3,-1.2 -3,-0.2 -4,-0.2 -4,-0.1 0.716 84.7 113.7 63.5 25.2 -3.5 14.7 53.5 82 192 A L S -D 93 0A 19 3,-2.0 3,-1.1 -2,-0.4 -2,-0.0 -0.948 58.7 -85.1-160.3 162.4 6.2 -2.4 45.2 91 201 A P T 3 S+ 0 0 115 0, 0.0 -28,-0.1 0, 0.0 3,-0.1 0.867 123.5 44.4 -44.8 -45.6 9.2 -4.4 46.6 92 202 A Q T 3 S- 0 0 106 -29,-0.1 -29,-2.4 1,-0.1 2,-0.3 0.654 124.4 -61.1 -82.9 -15.6 11.9 -2.1 45.4 93 203 A G E < -CD 62 90A 0 -3,-1.1 -3,-2.0 -31,-0.2 2,-0.3 -0.957 53.0 -74.1 170.0-149.3 10.2 1.2 46.3 94 204 A R E -CD 61 89A 13 -33,-2.2 -33,-2.6 -2,-0.3 2,-0.5 -0.976 17.7-136.6-150.3 144.9 7.4 3.7 46.0 95 205 A L E +CD 60 88A 0 -7,-2.5 -8,-2.5 -2,-0.3 -7,-1.7 -0.978 36.7 179.0-105.7 121.2 5.9 6.3 43.6 96 206 A E E -CD 59 86A 4 -37,-3.0 -37,-3.0 -2,-0.5 -10,-0.2 -0.800 36.4 -82.9-120.3 164.8 4.9 9.5 45.5 97 207 A Q E -C 58 0A 64 -12,-2.4 2,-0.6 -2,-0.3 -39,-0.2 -0.353 43.0-128.4 -60.5 136.9 3.4 12.8 44.8 98 208 A F - 0 0 45 -41,-0.7 -41,-0.1 -3,-0.0 -1,-0.1 -0.863 22.6-157.6 -92.7 121.9 6.0 15.3 43.6 99 209 A I - 0 0 23 -2,-0.6 2,-0.3 -15,-0.0 -41,-0.0 -0.898 13.6-134.8-106.2 105.5 5.7 18.4 45.7 100 210 A P + 0 0 58 0, 0.0 106,-1.9 0, 0.0 2,-0.3 -0.474 63.6 101.3 -60.6 121.6 7.2 21.6 44.1 101 211 A S E -E 205 0B 44 -2,-0.3 2,-0.3 104,-0.3 104,-0.2 -0.953 59.9-122.4-178.5 172.6 9.1 23.1 47.0 102 212 A R E -E 204 0B 107 102,-1.5 102,-3.4 -2,-0.3 2,-0.1 -0.957 33.6-101.5-138.9 160.5 12.5 23.6 48.7 103 213 A R E -E 203 0B 77 -2,-0.3 100,-0.2 100,-0.2 97,-0.2 -0.384 39.7-108.4 -70.5 152.7 13.8 22.6 52.1 104 214 A L - 0 0 5 98,-1.5 2,-0.3 95,-1.3 98,-0.1 -0.503 27.3-127.9 -73.0 153.0 14.0 25.2 54.8 105 215 A D > - 0 0 72 -2,-0.2 3,-1.4 1,-0.1 4,-0.5 -0.742 27.7-107.3 -95.0 155.5 17.4 26.5 56.0 106 216 A T G > S+ 0 0 14 -2,-0.3 3,-1.6 1,-0.3 4,-0.3 0.855 117.1 57.6 -47.7 -45.9 18.4 26.4 59.6 107 217 A E G > S+ 0 0 121 1,-0.3 3,-0.9 2,-0.2 4,-0.3 0.752 97.1 63.2 -65.0 -23.9 18.0 30.3 60.0 108 218 A E G X S+ 0 0 28 -3,-1.4 3,-0.9 1,-0.2 -1,-0.3 0.690 82.7 78.1 -75.7 -15.9 14.4 30.2 58.8 109 219 A L G < S+ 0 0 0 -3,-1.6 -1,-0.2 -4,-0.5 -2,-0.2 0.750 93.8 50.4 -64.0 -25.3 13.3 28.1 61.8 110 220 A S G < S+ 0 0 51 -3,-0.9 -1,-0.2 -4,-0.3 -2,-0.2 0.559 78.0 113.6 -89.1 -14.9 13.3 31.2 64.0 111 221 A L S <> S- 0 0 77 -3,-0.9 4,-3.0 -4,-0.3 3,-0.3 -0.426 73.4-130.9 -56.4 126.0 11.2 33.3 61.6 112 222 A P H > S+ 0 0 76 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.835 103.6 47.4 -60.6 -36.7 8.1 33.9 63.7 113 223 A D H > S+ 0 0 70 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.846 114.9 47.1 -68.7 -39.7 5.6 32.9 60.9 114 224 A I H > S+ 0 0 4 -3,-0.3 4,-2.8 -6,-0.2 5,-0.2 0.949 113.1 48.1 -62.9 -52.5 7.7 29.7 60.1 115 225 A S H X S+ 0 0 2 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.894 110.9 50.6 -60.5 -40.5 8.0 28.7 63.7 116 226 A A H X S+ 0 0 21 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.911 112.3 47.9 -63.0 -43.7 4.2 29.2 64.3 117 227 A E H X S+ 0 0 6 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.925 109.4 51.5 -65.8 -43.9 3.4 27.1 61.3 118 228 A I H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.904 108.9 52.5 -56.2 -43.4 5.8 24.3 62.3 119 229 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.883 111.9 45.5 -57.2 -43.7 4.1 24.3 65.7 120 230 A E H X S+ 0 0 47 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.929 112.6 49.3 -67.1 -49.7 0.7 23.9 64.0 121 231 A K H X S+ 0 0 38 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.912 113.7 47.5 -57.2 -38.9 1.9 21.2 61.6 122 232 A M H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.904 108.4 53.4 -71.3 -41.6 3.4 19.3 64.6 123 233 A A H X S+ 0 0 1 -4,-2.2 4,-0.7 2,-0.2 -1,-0.2 0.919 111.0 48.2 -57.3 -41.6 0.3 19.7 66.7 124 234 A T H >X S+ 0 0 51 -4,-2.3 3,-1.0 2,-0.2 4,-0.5 0.919 109.8 51.0 -64.0 -45.6 -1.7 18.1 63.8 125 235 A F H >< S+ 0 0 6 -4,-2.3 3,-1.8 1,-0.2 -1,-0.2 0.933 107.1 54.9 -57.4 -45.9 0.7 15.3 63.4 126 236 A H H 3< S+ 0 0 6 -4,-2.6 66,-0.5 1,-0.3 -1,-0.2 0.631 100.6 59.6 -67.7 -16.6 0.4 14.7 67.2 127 237 A G H << S+ 0 0 49 -3,-1.0 -1,-0.3 -4,-0.7 2,-0.2 0.538 81.8 114.2 -81.0 -10.1 -3.4 14.4 66.8 128 238 A M << - 0 0 30 -3,-1.8 2,-0.5 -4,-0.5 64,-0.4 -0.435 58.2-149.2 -65.7 124.8 -2.9 11.4 64.4 129 239 A K - 0 0 172 -2,-0.2 -2,-0.1 62,-0.1 -1,-0.0 -0.852 22.8-176.3 -86.3 129.3 -4.2 8.0 65.6 130 240 A M - 0 0 6 -2,-0.5 2,-1.2 2,-0.2 -57,-0.0 -0.958 36.9-118.1-126.9 151.7 -2.0 5.3 64.1 131 241 A P S S+ 0 0 84 0, 0.0 2,-0.2 0, 0.0 3,-0.0 -0.158 79.0 108.6 -78.0 41.1 -2.2 1.4 64.3 132 242 A F S S- 0 0 26 -2,-1.2 -2,-0.2 1,-0.1 93,-0.0 -0.742 84.5 -67.9-120.4 164.0 1.2 1.2 66.0 133 243 A N - 0 0 95 -2,-0.2 93,-0.5 1,-0.2 -1,-0.1 -0.252 38.7-159.3 -55.7 121.7 2.4 0.3 69.5 134 244 A K + 0 0 112 2,-0.1 -1,-0.2 91,-0.1 56,-0.0 0.499 59.7 106.9 -83.8 -10.0 1.3 3.2 71.9 135 245 A E S S- 0 0 134 1,-0.1 2,-2.0 2,-0.0 3,-0.4 -0.595 75.4-130.2 -69.9 133.2 3.9 2.4 74.6 136 246 A P + 0 0 26 0, 0.0 4,-0.3 0, 0.0 3,-0.1 -0.443 65.8 126.5 -87.8 68.4 6.6 5.1 74.4 137 247 A K > + 0 0 116 -2,-2.0 4,-1.6 1,-0.1 5,-0.2 0.495 45.2 86.9-101.8 -5.3 9.5 2.8 74.4 138 248 A W H > S+ 0 0 48 88,-0.5 4,-2.3 -3,-0.4 5,-0.2 0.871 86.0 53.3 -57.3 -42.0 11.2 4.2 71.2 139 249 A L H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.1 0.985 121.5 23.9 -68.8 -62.9 13.2 6.9 73.1 140 250 A F H > S+ 0 0 21 -4,-0.3 4,-2.9 2,-0.2 5,-0.2 0.800 120.5 61.1 -73.5 -29.6 15.1 5.0 75.8 141 251 A G H X S+ 0 0 33 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.933 110.1 40.3 -57.1 -47.2 14.8 1.8 73.8 142 252 A T H X S+ 0 0 8 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.920 115.9 50.5 -67.8 -45.0 16.9 3.4 71.0 143 253 A M H X S+ 0 0 0 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.938 111.8 48.1 -58.6 -45.8 19.2 5.2 73.5 144 254 A E H X S+ 0 0 89 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.920 111.9 50.4 -59.2 -45.9 19.9 1.9 75.3 145 255 A K H X S+ 0 0 126 -4,-2.2 4,-1.6 -5,-0.2 -2,-0.2 0.907 112.9 44.5 -62.6 -44.8 20.5 0.1 72.0 146 256 A Y H X S+ 0 0 30 -4,-2.5 4,-3.0 2,-0.2 -1,-0.2 0.903 110.1 54.6 -67.0 -42.4 23.0 2.7 70.8 147 257 A L H X S+ 0 0 15 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.901 104.6 55.9 -56.0 -43.9 24.8 2.9 74.1 148 258 A K H X S+ 0 0 127 -4,-2.0 4,-0.7 1,-0.2 -1,-0.2 0.938 112.3 42.7 -51.4 -50.5 25.3 -0.9 73.9 149 259 A E H >< S+ 0 0 48 -4,-1.6 3,-1.1 1,-0.2 4,-0.4 0.929 111.6 53.4 -63.4 -47.0 27.0 -0.4 70.5 150 260 A V H >< S+ 0 0 0 -4,-3.0 3,-0.8 1,-0.3 -1,-0.2 0.812 101.6 59.6 -61.9 -32.6 29.1 2.6 71.6 151 261 A L H 3< S+ 0 0 82 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.806 111.9 40.7 -64.4 -26.5 30.5 0.7 74.6 152 262 A R T << S+ 0 0 155 -3,-1.1 2,-0.2 -4,-0.7 -1,-0.2 0.287 84.9 119.9-108.1 4.7 32.0 -1.9 72.3 153 263 A I < - 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0 0 100 -3,-0.4 7,-0.0 5,-0.3 0, 0.0 -0.468 49.2-154.6 -61.3 126.4 28.3 23.5 55.7 247 357 A E + 0 0 108 -2,-0.2 2,-0.3 2,-0.1 -1,-0.1 0.501 68.7 61.8 -95.4 -7.0 30.3 22.4 52.7 248 358 A K S > S- 0 0 75 1,-0.1 3,-2.1 4,-0.0 4,-0.2 -0.839 97.9 -41.2-112.2 158.6 33.7 21.8 54.4 249 359 A Y T 3 S+ 0 0 129 1,-0.3 -2,-0.1 -2,-0.3 -1,-0.1 -0.251 126.4 29.7 -53.0 138.9 34.6 19.3 57.2 250 360 A P T 3 S- 0 0 30 0, 0.0 76,-3.2 0, 0.0 -1,-0.3 -0.988 94.7-142.0 -74.0 0.8 33.0 18.5 59.7 251 361 A F S < S+ 0 0 53 -3,-2.1 2,-0.3 1,-0.3 -5,-0.3 0.635 71.6 66.8 77.1 19.4 30.0 19.4 57.4 252 362 A F - 0 0 16 -4,-0.2 2,-0.4 -7,-0.1 -1,-0.3 -0.958 65.7-145.0-149.2 164.6 27.9 21.0 60.1 253 363 A R E -H 243 0D 64 -10,-2.1 -10,-2.5 -2,-0.3 2,-0.4 -0.996 11.9-158.2-129.1 135.8 28.1 24.1 62.3 254 364 A A E +H 242 0D 51 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.920 12.6 175.1-110.0 137.8 26.8 24.2 65.9 255 365 A N > - 0 0 75 -14,-1.9 3,-2.0 -2,-0.4 4,-0.2 -0.794 13.4-169.6-143.6 101.8 25.9 27.4 67.7 256 366 A I G > S+ 0 0 52 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.779 85.3 69.5 -59.8 -28.6 24.4 27.0 71.2 257 367 A R G 3 S+ 0 0 89 1,-0.3 -1,-0.3 -16,-0.1 -16,-0.0 0.679 89.3 63.8 -64.9 -19.1 23.5 30.7 71.2 258 368 A K G < + 0 0 132 -3,-2.0 -1,-0.3 -17,-0.1 -2,-0.2 0.442 69.7 119.4 -88.6 1.1 20.8 30.0 68.5 259 369 A Y S < S- 0 0 29 -3,-1.6 -21,-0.1 -4,-0.2 -22,-0.1 -0.453 83.1 -90.3 -61.4 136.3 18.7 27.7 70.8 260 370 A P - 0 0 3 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.257 40.5-126.1 -56.2 132.4 15.3 29.4 71.0 261 371 A T > - 0 0 79 1,-0.1 4,-2.7 -3,-0.1 5,-0.2 -0.191 31.4-100.0 -63.8 168.4 14.9 31.9 73.9 262 372 A K H > S+ 0 0 126 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.886 127.9 55.4 -63.2 -33.4 12.0 31.4 76.3 263 373 A K H > S+ 0 0 172 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.953 109.8 44.4 -58.5 -51.0 10.2 34.2 74.4 264 374 A Q H > S+ 0 0 63 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.883 113.2 51.8 -60.7 -40.3 10.7 32.2 71.1 265 375 A Q H X S+ 0 0 11 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.890 109.2 50.5 -61.9 -39.7 9.6 29.0 72.9 266 376 A L H X S+ 0 0 55 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.860 108.9 51.3 -67.9 -36.5 6.5 30.8 74.1 267 377 A H H X S+ 0 0 82 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.929 111.9 47.3 -63.7 -47.4 5.7 31.9 70.6 268 378 A F H >X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 3,-0.7 0.946 116.5 42.0 -59.9 -50.6 6.0 28.4 69.3 269 379 A I H 3X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.766 104.8 63.9 -75.4 -22.5 3.9 26.8 72.0 270 380 A S H 3< S+ 0 0 38 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.792 112.1 39.0 -66.0 -27.0 1.3 29.6 71.9 271 381 A S H < S- 0 0 78 -4,-3.5 3,-2.0 -5,-0.2 4,-0.3 -0.903 78.8-148.8-105.9 108.5 -6.5 21.6 71.9 278 388 A N T 3 S+ 0 0 104 -2,-0.6 3,-0.2 1,-0.3 -1,-0.1 0.754 93.2 31.8 -47.6 -38.9 -9.3 23.3 69.9 279 389 A D T > S+ 0 0 89 1,-0.2 3,-2.3 2,-0.1 -1,-0.3 0.067 76.6 121.7-113.0 22.1 -10.6 25.6 72.7 280 390 A F G X + 0 0 0 -3,-2.0 3,-1.6 1,-0.3 -1,-0.2 0.846 68.4 66.7 -52.1 -38.5 -7.3 26.3 74.6 281 391 A E G 3 S+ 0 0 97 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.511 90.1 65.7 -65.1 -4.7 -7.8 30.1 73.9 282 392 A N G < S+ 0 0 137 -3,-2.3 -1,-0.3 2,-0.1 2,-0.2 0.342 80.9 101.7 -96.7 5.6 -10.9 30.1 76.2 283 393 A L S < S- 0 0 57 -3,-1.6 5,-0.1 1,-0.1 -3,-0.0 -0.517 86.5 -82.1 -92.9 154.8 -9.0 29.3 79.5 284 394 A S >> - 0 0 79 -2,-0.2 4,-3.0 1,-0.1 3,-1.1 -0.243 41.0-117.7 -51.6 140.2 -8.0 31.8 82.3 285 395 A T H 3> S+ 0 0 109 1,-0.3 4,-2.8 2,-0.2 -1,-0.1 0.842 117.5 49.1 -48.9 -40.0 -4.8 33.7 81.4 286 396 A E H 3> S+ 0 0 60 2,-0.2 4,-2.1 3,-0.2 -1,-0.3 0.737 110.1 51.0 -75.9 -24.9 -3.1 32.1 84.5 287 397 A E H <> S+ 0 0 76 -3,-1.1 4,-2.8 2,-0.2 -2,-0.2 0.922 113.4 43.4 -76.5 -47.6 -4.3 28.6 83.4 288 398 A K H X S+ 0 0 33 -4,-3.0 4,-3.3 2,-0.2 5,-0.2 0.952 116.4 51.3 -53.9 -47.7 -2.9 29.1 79.9 289 399 A S H X S+ 0 0 68 -4,-2.8 4,-2.3 -5,-0.3 -2,-0.2 0.876 110.9 46.3 -56.4 -44.0 0.2 30.6 81.7 290 400 A I H X S+ 0 0 69 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.893 113.9 47.7 -66.2 -44.7 0.5 27.6 84.0 291 401 A I H X S+ 0 0 45 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.947 114.5 47.4 -62.4 -48.0 0.0 25.1 81.1 292 402 A K H X S+ 0 0 42 -4,-3.3 4,-2.3 1,-0.2 -2,-0.2 0.876 112.0 49.7 -59.8 -41.9 2.6 27.0 79.0 293 403 A E H X S+ 0 0 108 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.921 112.9 46.1 -64.3 -44.8 5.1 27.2 81.9 294 404 A E H X S+ 0 0 123 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.866 112.1 51.5 -70.4 -31.8 4.8 23.5 82.6 295 405 A M H X S+ 0 0 2 -4,-2.2 4,-3.1 2,-0.2 5,-0.2 0.921 107.3 52.4 -67.7 -47.4 5.2 22.7 78.9 296 406 A L H X S+ 0 0 7 -4,-2.3 4,-2.0 2,-0.2 5,-0.2 0.898 110.4 47.7 -55.7 -43.0 8.3 24.8 78.5 297 407 A L H X S+ 0 0 78 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.944 113.9 49.7 -63.2 -44.5 9.9 23.0 81.5 298 408 A E H X S+ 0 0 8 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.926 112.5 45.5 -51.2 -53.3 8.8 19.6 79.9 299 409 A V H X S+ 0 0 0 -4,-3.1 4,-1.9 1,-0.2 -1,-0.2 0.835 111.6 51.0 -70.2 -32.9 10.2 20.5 76.4 300 410 A N H X S+ 0 0 26 -4,-2.0 4,-0.7 -5,-0.2 -1,-0.2 0.862 110.7 49.0 -77.8 -30.7 13.6 21.7 77.7 301 411 A R H >X S+ 0 0 60 -4,-1.8 3,-0.6 -5,-0.2 4,-0.5 0.890 112.9 47.5 -67.2 -44.5 14.1 18.6 79.8 302 412 A F H >X S+ 0 0 0 -4,-2.2 4,-1.2 1,-0.2 3,-0.9 0.801 98.4 68.9 -69.2 -28.4 13.2 16.4 76.8 303 413 A A H 3X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.2 3,-0.3 0.856 90.8 63.3 -54.6 -30.2 15.6 18.4 74.6 304 414 A L H + 0 0 2 -76,-3.2 4,-2.2 -2,-0.3 5,-0.2 -0.516 48.0 166.3 -78.6 72.5 32.3 14.7 61.1 327 437 A Y H > S+ 0 0 22 -2,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.847 71.0 48.3 -64.5 -39.0 30.3 12.2 63.2 328 438 A M H > S+ 0 0 6 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.905 113.4 48.1 -70.1 -38.1 32.6 12.2 66.2 329 439 A D H > S+ 0 0 46 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.862 111.5 50.5 -67.2 -37.1 32.8 15.9 66.2 330 440 A Y H X S+ 0 0 9 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.943 107.6 53.1 -67.2 -47.9 29.0 16.1 66.0 331 441 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.920 109.8 49.4 -48.5 -47.1 28.6 13.6 68.9 332 442 A Q H X S+ 0 0 42 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.906 108.4 52.6 -63.9 -41.0 30.9 15.9 70.9 333 443 A A H X S+ 0 0 17 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.901 111.3 47.2 -60.0 -40.9 28.8 19.0 70.0 334 444 A R H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.922 114.0 46.1 -69.0 -43.3 25.6 17.2 71.2 335 445 A F H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 5,-0.2 0.902 109.7 54.8 -66.6 -36.1 27.1 16.1 74.4 336 446 A D H X S+ 0 0 87 -4,-2.8 4,-2.2 -5,-0.2 -2,-0.2 0.921 111.7 45.0 -58.0 -46.0 28.6 19.6 75.0 337 447 A A H X S+ 0 0 7 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.887 108.3 57.6 -67.5 -36.0 25.0 21.0 74.6 338 448 A Y H X S+ 0 0 2 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.937 112.5 39.8 -57.6 -47.6 23.6 18.2 76.8 339 449 A F H X S+ 0 0 36 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.932 114.4 52.7 -74.4 -38.2 25.8 19.2 79.7 340 450 A H H X S+ 0 0 72 -4,-2.2 4,-1.9 -5,-0.2 -2,-0.2 0.927 115.3 41.0 -57.2 -45.6 25.5 23.0 79.1 341 451 A Q H X S+ 0 0 18 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.854 109.8 56.9 -78.8 -33.5 21.7 22.8 79.2 342 452 A K H X S+ 0 0 78 -4,-2.2 4,-1.1 -5,-0.3 -1,-0.2 0.864 109.2 50.1 -55.5 -39.2 21.6 20.3 82.1 343 453 A R H < S+ 0 0 175 -4,-1.9 -2,-0.2 3,-0.2 3,-0.2 0.917 110.1 46.2 -68.2 -51.5 23.6 23.0 84.0 344 454 A K H < S+ 0 0 117 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.860 111.4 53.5 -63.6 -36.3 21.3 26.0 83.2 345 455 A L H < 0 0 74 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.810 360.0 360.0 -66.4 -31.9 18.2 23.8 84.0 346 456 A G < 0 0 99 -4,-1.1 -3,-0.2 -3,-0.2 -2,-0.2 0.727 360.0 360.0 120.8 360.0 19.9 23.1 87.4