==== 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 HYDROLASE 19-DEC-06 2OBL . COMPND 2 MOLECULE: ESCN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI O127:H6; . AUTHOR R.ZARIVACH,M.VUCKOVIC,W.DENG,B.B.FINLAY,N.C.J.STRYNADKA . 346 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16901.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 5.8 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 0.6 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 . 2 0.6 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 . 31 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 30.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 4 0 1 0 3 1 0 3 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 1 0 4 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 . 3 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 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 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 1 101 A S 0 0 150 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 95.0 27.2 -21.1 7.7 2 102 A H + 0 0 94 1,-0.2 35,-2.5 34,-0.1 2,-0.4 0.579 360.0 103.1 77.8 11.4 24.8 -18.7 9.4 3 103 A K E -A 36 0A 114 33,-0.2 2,-0.3 34,-0.1 33,-0.2 -0.968 49.7-166.6-119.9 140.8 27.2 -17.7 12.2 4 104 A I E -A 35 0A 6 31,-2.8 31,-2.6 -2,-0.4 2,-0.5 -0.853 22.3-117.1-121.0 163.1 29.1 -14.4 12.4 5 105 A R E +A 34 0A 118 -2,-0.3 2,-0.3 29,-0.2 29,-0.3 -0.864 37.9 177.8-102.0 131.1 32.0 -13.3 14.6 6 106 A V E +A 33 0A 0 27,-3.2 27,-1.9 -2,-0.5 2,-0.3 -0.787 12.9 134.6-128.6 169.4 31.4 -10.5 17.0 7 107 A G > - 0 0 0 -2,-0.3 3,-1.8 24,-0.2 4,-0.2 -0.893 66.6 -77.9 166.7 171.0 33.1 -8.4 19.7 8 108 A D G > S+ 0 0 101 1,-0.3 3,-2.1 -2,-0.3 23,-0.1 0.809 116.3 75.8 -59.0 -27.4 33.8 -4.9 21.0 9 109 A A G 3 S+ 0 0 37 21,-0.6 -1,-0.3 1,-0.3 22,-0.1 0.553 75.0 80.1 -66.4 -5.2 36.3 -4.5 18.2 10 110 A L G X + 0 0 1 -3,-1.8 3,-1.7 20,-0.1 118,-0.3 0.745 68.8 106.3 -70.0 -24.6 33.4 -4.1 15.7 11 111 A L T < S+ 0 0 57 -3,-2.1 116,-0.2 1,-0.3 113,-0.1 -0.347 85.5 13.7 -64.2 134.5 33.0 -0.5 16.8 12 112 A G T 3 S+ 0 0 35 114,-3.4 2,-0.3 111,-0.5 -1,-0.3 0.462 105.5 121.9 83.2 5.5 34.2 2.1 14.3 13 113 A R < - 0 0 42 -3,-1.7 115,-2.4 113,-0.5 2,-0.5 -0.738 63.4-130.8-110.7 149.5 34.4 -0.5 11.5 14 114 A L E -b 128 0B 42 -2,-0.3 8,-2.7 113,-0.1 9,-0.7 -0.849 34.8-175.4 -91.5 127.2 33.0 -1.1 8.1 15 115 A I E -bC 129 21B 0 113,-3.2 115,-2.9 -2,-0.5 5,-0.1 -0.930 18.0-125.7-129.0 140.9 31.6 -4.6 8.0 16 116 A D > - 0 0 10 4,-2.7 3,-1.9 -2,-0.3 115,-0.2 -0.074 43.8 -80.7 -80.6-174.5 30.1 -6.6 5.1 17 117 A G T 3 S+ 0 0 0 1,-0.3 129,-0.4 113,-0.3 130,-0.1 0.702 131.2 41.6 -63.8 -24.8 26.7 -8.4 4.9 18 118 A I T 3 S- 0 0 65 2,-0.1 -1,-0.3 128,-0.1 -15,-0.0 0.108 125.7 -96.1-110.8 21.8 28.0 -11.4 6.7 19 119 A G S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.2 -14,-0.0 0.429 74.4 141.8 90.8 3.7 30.0 -9.5 9.3 20 120 A R - 0 0 154 1,-0.1 -4,-2.7 -5,-0.1 -1,-0.2 -0.629 57.8-110.0 -83.8 126.4 33.5 -9.5 7.8 21 121 A P B -C 15 0B 46 0, 0.0 -6,-0.3 0, 0.0 -1,-0.1 -0.304 27.6-166.0 -50.2 134.2 35.6 -6.4 8.2 22 122 A M + 0 0 90 -8,-2.7 2,-0.3 2,-0.1 -7,-0.1 0.560 57.9 93.2-103.8 -15.0 36.0 -4.7 4.8 23 123 A E S S- 0 0 77 -9,-0.7 2,-1.1 1,-0.1 -10,-0.0 -0.639 80.7-121.4 -81.6 138.7 38.8 -2.2 5.6 24 124 A S + 0 0 122 -2,-0.3 2,-0.4 4,-0.0 -1,-0.1 -0.710 43.1 164.5 -87.4 101.6 42.2 -3.5 4.8 25 125 A N - 0 0 91 -2,-1.1 -2,-0.0 1,-0.1 3,-0.0 -0.934 40.1-141.1-110.8 142.3 44.3 -3.5 8.0 26 126 A I S S+ 0 0 183 -2,-0.4 2,-0.6 1,-0.1 -1,-0.1 0.807 98.5 55.3 -70.6 -27.1 47.5 -5.4 8.4 27 127 A V S S- 0 0 113 -3,-0.0 -1,-0.1 0, 0.0 0, 0.0 -0.939 89.7-138.8-106.5 121.4 46.4 -6.1 12.0 28 128 A A - 0 0 79 -2,-0.6 -2,-0.1 1,-0.1 -4,-0.0 -0.451 22.1-103.0 -80.2 145.5 43.0 -7.8 12.1 29 129 A P - 0 0 30 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.346 36.2-113.0 -62.6 146.9 40.3 -6.8 14.7 30 130 A Y + 0 0 179 1,-0.0 -21,-0.6 2,-0.0 -20,-0.1 -0.776 43.0 167.1 -84.0 109.7 39.9 -9.3 17.6 31 131 A L + 0 0 19 -2,-0.8 -24,-0.2 1,-0.1 -25,-0.1 -0.748 1.4 166.3-127.5 83.3 36.5 -10.9 17.2 32 132 A P + 0 0 41 0, 0.0 2,-0.4 0, 0.0 -25,-0.1 0.575 48.9 78.1 -80.3 -12.7 36.5 -13.9 19.6 33 133 A F E -A 6 0A 97 -27,-1.9 -27,-3.2 2,-0.0 2,-0.4 -0.817 57.6-155.5-108.7 137.1 32.7 -14.7 19.7 34 134 A E E -A 5 0A 129 -2,-0.4 2,-0.4 -29,-0.3 -29,-0.2 -0.893 15.9-179.9-101.6 138.4 30.4 -16.5 17.3 35 135 A R E -A 4 0A 66 -31,-2.6 -31,-2.8 -2,-0.4 2,-0.1 -0.988 30.1-112.3-132.2 146.3 26.7 -15.8 17.2 36 136 A S E -A 3 0A 47 -2,-0.4 -33,-0.2 -33,-0.2 -34,-0.1 -0.446 20.7-130.6 -68.0 145.9 23.9 -17.2 15.1 37 137 A L S S+ 0 0 2 -35,-2.5 2,-0.3 -2,-0.1 112,-0.1 0.625 93.1 63.1 -70.4 -12.4 22.3 -14.8 12.6 38 138 A Y - 0 0 101 -36,-0.4 2,-0.3 110,-0.0 -2,-0.2 -0.875 64.4-172.8-118.7 145.9 19.0 -16.0 14.0 39 139 A A - 0 0 44 -2,-0.3 166,-0.0 162,-0.1 -2,-0.0 -0.968 26.9-143.1-137.9 154.4 17.5 -15.7 17.5 40 140 A E - 0 0 176 1,-0.6 -1,-0.0 -2,-0.3 165,-0.0 0.669 64.6-145.0 -73.3 -20.4 14.4 -17.1 19.1 41 141 A P - 0 0 46 0, 0.0 2,-1.1 0, 0.0 -1,-0.6 -0.270 27.9 -26.8-105.5 -84.4 14.9 -14.4 20.2 42 142 A P S S- 0 0 60 0, 0.0 4,-0.1 0, 0.0 -3,-0.0 -0.653 73.3-134.9 -92.4 72.6 14.3 -12.8 23.6 43 143 A D - 0 0 61 -2,-1.1 2,-3.5 1,-0.2 -3,-0.0 0.132 27.0-101.1 -29.9 134.0 11.4 -15.1 24.7 44 144 A P S > S+ 0 0 98 0, 0.0 3,-1.5 0, 0.0 2,-0.8 0.243 80.3 138.6 -48.8 22.2 8.5 -13.2 26.3 45 145 A L T 3 S- 0 0 143 -2,-3.5 -2,-0.1 1,-0.5 2,-0.0 -0.665 96.5 -13.2-107.8 74.4 10.1 -14.4 29.5 46 146 A L T 3 S- 0 0 135 -2,-0.8 -1,-0.5 -4,-0.1 2,-0.2 0.601 84.9-158.8-123.0 158.0 9.5 -11.7 30.1 47 147 A R < - 0 0 122 -3,-1.5 2,-0.1 1,-0.1 162,-0.1 -0.537 24.3-142.5 -80.6 143.5 8.4 -9.1 27.6 48 148 A Q - 0 0 81 160,-0.3 2,-0.3 -2,-0.2 -1,-0.1 -0.297 4.8-119.6 -99.9-179.1 8.8 -5.5 28.6 49 149 A V - 0 0 103 -2,-0.1 2,-0.6 158,-0.1 -1,-0.0 -0.873 24.0-118.5-118.2 150.9 6.9 -2.2 28.1 50 150 A I + 0 0 25 -2,-0.3 20,-0.1 1,-0.1 220,-0.0 -0.835 53.9 139.3 -91.3 118.1 8.1 1.0 26.4 51 151 A D + 0 0 97 -2,-0.6 -1,-0.1 18,-0.3 19,-0.1 0.336 43.7 75.9-145.4 6.6 8.0 3.8 29.0 52 152 A Q S S- 0 0 107 17,-0.3 17,-2.8 220,-0.0 219,-0.1 -0.964 79.3-110.5-122.8 141.3 11.2 5.9 28.7 53 153 A P E -K 68 0C 36 0, 0.0 2,-0.6 0, 0.0 15,-0.3 -0.417 19.1-148.2 -71.6 146.0 11.7 8.6 26.0 54 154 A F E -K 67 0C 4 13,-2.5 13,-0.6 -2,-0.1 2,-0.4 -0.969 18.4-144.0-112.6 112.6 14.3 7.9 23.3 55 155 A I + 0 0 38 -2,-0.6 40,-2.8 40,-0.1 13,-0.0 -0.629 22.9 178.0 -85.6 129.1 15.8 11.3 22.2 56 156 A L - 0 0 3 -2,-0.4 37,-0.3 38,-0.3 38,-0.2 0.648 43.2-121.5 -98.7 -22.1 16.7 11.7 18.6 57 157 A G S S+ 0 0 15 1,-0.2 2,-0.5 36,-0.1 275,-0.2 0.801 77.0 119.9 77.5 29.1 17.9 15.3 18.7 58 158 A V > - 0 0 0 1,-0.1 4,-3.0 35,-0.1 3,-0.5 -0.975 56.1-151.7-125.4 113.0 15.3 16.3 16.1 59 159 A R H > S+ 0 0 16 -2,-0.5 4,-2.4 1,-0.2 5,-0.4 0.873 92.3 53.6 -54.3 -44.9 12.9 18.9 17.4 60 160 A A H > S+ 0 0 2 264,-0.4 4,-1.8 263,-0.2 5,-0.3 0.898 119.1 35.0 -60.1 -40.3 9.9 17.9 15.3 61 161 A I H > S+ 0 0 1 -3,-0.5 4,-2.3 3,-0.2 -2,-0.2 0.953 120.0 45.3 -80.9 -53.5 10.1 14.3 16.5 62 162 A D H < S+ 0 0 0 -4,-3.0 4,-0.3 1,-0.2 -3,-0.2 0.858 123.2 39.7 -56.9 -36.7 11.3 14.7 20.1 63 163 A G H < S+ 0 0 0 -4,-2.4 -2,-0.2 -5,-0.4 -1,-0.2 0.925 133.6 13.7 -78.8 -47.6 8.7 17.5 20.5 64 164 A L H < S+ 0 0 0 -4,-1.8 -3,-0.2 -5,-0.4 201,-0.2 0.557 135.8 29.2-111.5 -15.1 5.6 16.2 18.6 65 165 A L S < S- 0 0 5 -4,-2.3 -1,-0.1 -5,-0.3 -2,-0.1 -0.259 82.0-164.2-143.3 45.9 6.1 12.5 17.9 66 166 A T - 0 0 1 -4,-0.3 201,-0.2 -3,-0.2 -4,-0.2 -0.054 8.2-140.5 -56.0 130.2 8.3 11.4 20.8 67 167 A C E -K 54 0C 3 -13,-0.6 -13,-2.5 200,-0.1 2,-0.3 -0.436 12.7-140.3 -83.4 160.9 10.1 8.1 20.4 68 168 A G E > -K 53 0C 0 -15,-0.3 3,-2.1 -2,-0.1 2,-0.3 -0.894 27.3 -91.8-124.1 153.0 10.5 5.5 23.2 69 169 A I T 3 S+ 0 0 38 -17,-2.8 -17,-0.3 -2,-0.3 -18,-0.3 -0.465 115.4 16.3 -63.2 121.8 13.4 3.2 24.3 70 170 A G T 3 S+ 0 0 2 1,-0.3 -1,-0.3 -2,-0.3 145,-0.1 0.437 93.4 143.6 92.8 3.4 12.8 -0.1 22.5 71 171 A Q < - 0 0 1 -3,-2.1 145,-2.5 136,-0.1 2,-0.5 -0.385 49.1-135.4 -68.9 149.4 10.4 1.2 19.9 72 172 A R E -d 216 0B 28 143,-0.2 168,-2.7 166,-0.1 169,-0.8 -0.971 32.3-175.4-101.7 120.0 10.3 0.0 16.3 73 173 A I E -de 217 241B 4 143,-2.8 145,-2.8 -2,-0.5 2,-0.4 -0.944 14.3-153.2-123.7 135.4 10.0 3.1 14.2 74 174 A G E -de 218 242B 0 167,-2.3 169,-3.0 -2,-0.4 2,-0.5 -0.873 1.6-159.6-106.2 143.1 9.6 3.5 10.4 75 175 A I E -de 219 243B 2 143,-2.2 145,-2.6 -2,-0.4 2,-0.5 -0.987 12.2-161.7-117.7 119.9 10.7 6.4 8.3 76 176 A F E +de 220 244B 2 167,-2.7 169,-2.9 -2,-0.5 2,-0.3 -0.889 24.2 151.9-105.3 123.4 8.8 6.5 4.9 77 177 A A E -d 221 0B 2 143,-2.5 145,-2.4 -2,-0.5 169,-0.1 -0.985 31.6-150.4-156.2 138.3 10.5 8.6 2.2 78 178 A G > - 0 0 15 167,-0.3 3,-0.6 -2,-0.3 5,-0.3 -0.146 51.6 -60.1 -87.3-163.8 10.8 8.9 -1.6 79 179 A S T 3 S+ 0 0 87 143,-0.4 -1,-0.2 1,-0.2 142,-0.0 -0.482 113.0 16.0 -79.2 149.3 13.8 10.3 -3.5 80 180 A G T 3 S+ 0 0 76 -2,-0.2 -1,-0.2 1,-0.1 -2,-0.0 0.787 87.9 110.9 64.0 31.4 15.1 13.9 -3.0 81 181 A V S < S- 0 0 2 -3,-0.6 176,-0.6 164,-0.0 165,-0.1 0.214 93.7 -98.6-118.5 13.9 13.2 14.6 0.2 82 182 A G S > S+ 0 0 26 174,-0.1 4,-2.2 173,-0.1 5,-0.2 0.698 70.3 146.5 86.5 19.8 16.3 14.7 2.5 83 183 A K H > S+ 0 0 30 -5,-0.3 4,-2.6 1,-0.2 5,-0.2 0.941 72.3 48.3 -54.7 -53.1 16.1 11.3 4.0 84 184 A S H > S+ 0 0 42 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.895 110.2 53.3 -60.8 -37.2 19.9 10.8 4.3 85 185 A T H > S+ 0 0 66 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.915 110.4 47.0 -61.2 -44.4 20.2 14.2 6.0 86 186 A L H X S+ 0 0 3 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.905 111.2 51.1 -63.2 -42.7 17.6 13.3 8.5 87 187 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.909 110.5 50.2 -62.3 -41.9 19.2 9.9 9.2 88 188 A G H X S+ 0 0 2 -4,-2.8 4,-2.3 -5,-0.2 -2,-0.2 0.922 108.6 51.4 -59.2 -45.6 22.5 11.7 9.7 89 189 A M H X S+ 0 0 18 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.901 110.7 49.7 -59.6 -40.5 20.9 14.1 12.2 90 190 A I H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.935 109.6 49.1 -65.7 -47.3 19.5 11.2 14.1 91 191 A C H < S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.896 117.8 41.8 -59.1 -38.5 22.8 9.3 14.3 92 192 A N H < S+ 0 0 60 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.742 125.0 34.5 -81.7 -23.8 24.6 12.5 15.5 93 193 A G H < S+ 0 0 32 -4,-1.8 -2,-0.2 -37,-0.3 -3,-0.2 0.645 88.9 111.1-104.9 -19.3 21.9 13.6 17.9 94 194 A A S < S- 0 0 7 -4,-2.8 2,-1.8 -5,-0.2 -38,-0.3 -0.218 70.2-123.7 -69.4 146.9 20.4 10.4 19.3 95 195 A S + 0 0 66 -40,-2.8 2,-0.4 2,-0.0 -40,-0.1 -0.488 65.5 131.9 -83.8 68.1 20.8 9.3 22.9 96 196 A A - 0 0 5 -2,-1.8 65,-0.2 -5,-0.2 3,-0.1 -0.948 52.9-153.1-123.1 142.1 22.3 6.0 22.0 97 197 A D S S+ 0 0 81 63,-2.6 2,-0.3 -2,-0.4 64,-0.2 0.824 89.1 16.5 -76.2 -35.9 25.4 4.4 23.5 98 198 A I E -f 161 0B 7 62,-1.3 64,-2.8 2,-0.0 2,-0.5 -0.999 67.5-154.2-142.1 136.6 26.0 2.4 20.3 99 199 A I E -fg 162 126B 1 26,-2.7 28,-2.5 -2,-0.3 2,-0.6 -0.964 4.3-166.5-115.0 127.1 24.6 2.7 16.7 100 200 A V E -fg 163 127B 0 62,-2.9 64,-3.0 -2,-0.5 2,-0.4 -0.965 13.4-166.4-111.7 116.5 24.4 -0.2 14.4 101 201 A L E -fg 164 128B 0 26,-2.9 28,-3.1 -2,-0.6 2,-0.5 -0.826 13.2-165.2-104.6 136.1 23.8 0.8 10.8 102 202 A A E -fg 165 129B 0 62,-2.7 64,-3.2 -2,-0.4 2,-0.7 -0.973 6.6-173.1-118.2 110.9 22.7 -1.4 8.0 103 203 A L E -fg 166 130B 12 26,-3.2 28,-2.7 -2,-0.5 2,-0.5 -0.899 17.8-177.6-107.0 103.0 23.2 0.3 4.7 104 204 A I E - g 0 131B 0 62,-2.3 28,-0.2 -2,-0.7 66,-0.2 -0.885 45.6 -8.5-117.3 124.8 21.7 -2.0 2.1 105 205 A G S S+ 0 0 5 26,-3.1 27,-0.2 -2,-0.5 2,-0.2 0.459 87.4 116.2 87.7 2.7 21.3 -1.9 -1.6 106 206 A E - 0 0 35 25,-0.3 27,-2.0 1,-0.1 28,-0.3 -0.502 69.0 -93.9 -95.7 170.7 22.5 1.5 -2.7 107 207 A R >> - 0 0 127 25,-0.2 4,-1.7 -2,-0.2 3,-0.7 -0.464 37.2-106.5 -78.8 159.0 25.6 2.4 -4.8 108 208 A G H 3> S+ 0 0 34 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.842 118.7 62.6 -52.1 -36.4 28.9 3.3 -3.2 109 209 A R H 3> S+ 0 0 140 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.923 105.2 44.0 -56.1 -47.7 28.4 6.9 -4.1 110 210 A E H <> S+ 0 0 46 -3,-0.7 4,-1.6 2,-0.2 -1,-0.2 0.824 111.8 54.5 -69.6 -32.3 25.3 7.1 -1.8 111 211 A V H X S+ 0 0 11 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.950 109.2 46.6 -65.1 -48.3 27.0 5.2 0.9 112 212 A N H X S+ 0 0 104 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.883 108.8 55.9 -64.6 -33.8 29.9 7.6 1.0 113 213 A E H < S+ 0 0 99 -4,-1.9 4,-0.4 -5,-0.2 -1,-0.2 0.866 112.0 43.4 -65.4 -36.2 27.5 10.6 1.0 114 214 A F H >< S+ 0 0 4 -4,-1.6 3,-1.6 2,-0.2 4,-0.3 0.926 111.5 52.5 -70.7 -47.0 25.9 9.3 4.1 115 215 A L H >< S+ 0 0 28 -4,-2.8 3,-1.9 1,-0.3 -2,-0.2 0.850 99.6 64.7 -59.8 -33.9 29.1 8.4 5.8 116 216 A A T 3< S+ 0 0 82 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.764 92.4 64.0 -60.4 -23.7 30.4 11.9 5.2 117 217 A L T < S+ 0 0 65 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.597 89.2 82.3 -73.9 -12.4 27.6 13.2 7.5 118 218 A L S < S- 0 0 7 -3,-1.9 -1,-0.1 -4,-0.3 -29,-0.0 -0.854 71.2-146.7-105.4 117.0 29.0 11.3 10.5 119 219 A P >> - 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0 0 97 -5,-2.0 -1,-0.2 1,-0.1 2,-0.2 -0.459 40.8-162.4 -80.1 134.0 -10.6 40.4 4.0 302 402 A Y + 0 0 223 -2,-0.2 -1,-0.1 1,-0.2 -5,-0.1 -0.410 36.4 161.6 -97.2 50.5 -10.1 41.6 7.6 303 403 A T + 0 0 41 -2,-0.2 -1,-0.2 1,-0.1 8,-0.0 0.820 19.2 143.9 -39.6-109.9 -10.8 38.0 8.7 304 404 A M - 0 0 124 3,-0.1 2,-0.5 -3,-0.1 -1,-0.1 0.836 55.1-139.6 66.4 32.1 -9.5 37.4 12.2 305 405 A G - 0 0 38 1,-0.5 -3,-0.1 2,-0.2 0, 0.0 -0.449 36.4-115.3 63.7-112.9 -12.5 35.1 12.7 306 406 A Q S S+ 0 0 183 -2,-0.5 -1,-0.5 0, 0.0 -2,-0.1 -0.169 91.4 134.2 -55.2 91.7 -13.4 35.7 15.3 307 407 A D >> - 0 0 85 1,-0.2 4,-2.0 2,-0.0 3,-0.5 -0.780 36.0-171.3-117.6 85.6 -12.1 32.2 14.4 308 408 A P H 3> S+ 0 0 83 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.811 78.5 52.0 -47.3 -50.1 -9.7 31.6 17.4 309 409 A E H 3> S+ 0 0 94 1,-0.2 4,-1.2 2,-0.2 -20,-0.1 0.911 114.3 41.6 -57.8 -47.9 -8.1 28.4 16.1 310 410 A A H <> S+ 0 0 30 -3,-0.5 4,-1.3 1,-0.2 -19,-0.2 0.827 111.1 57.2 -70.4 -32.6 -7.1 29.9 12.7 311 411 A D H X S+ 0 0 27 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.895 106.0 48.2 -68.1 -41.8 -6.0 33.2 14.2 312 412 A K H X S+ 0 0 41 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.862 105.3 60.6 -65.3 -37.2 -3.4 31.6 16.6 313 413 A A H < S+ 0 0 1 -4,-1.2 4,-0.5 -5,-0.2 -1,-0.2 0.868 108.8 41.7 -59.5 -40.7 -2.0 29.5 13.8 314 414 A I H >< S+ 0 0 60 -4,-1.3 3,-0.8 2,-0.2 4,-0.4 0.915 114.8 51.0 -72.8 -44.5 -1.0 32.6 11.8 315 415 A K H 3< S+ 0 0 154 -4,-1.9 4,-0.2 1,-0.2 -2,-0.2 0.840 118.5 38.3 -59.4 -35.5 0.2 34.4 14.8 316 416 A N T 3X S+ 0 0 8 -4,-2.5 4,-3.1 1,-0.1 5,-0.2 0.415 86.0 104.9-100.1 1.5 2.4 31.4 15.8 317 417 A R H <> S+ 0 0 82 -3,-0.8 4,-3.4 -4,-0.5 5,-0.3 0.908 81.1 44.8 -48.8 -59.3 3.5 30.4 12.3 318 418 A K H > S+ 0 0 159 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.862 116.2 47.6 -58.4 -39.0 7.1 31.7 12.4 319 419 A L H > S+ 0 0 88 -4,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.956 115.3 45.0 -64.5 -50.6 7.6 30.2 15.9 320 420 A I H X S+ 0 0 4 -4,-3.1 4,-2.5 24,-0.2 5,-0.3 0.914 114.9 47.4 -60.2 -46.2 6.1 26.9 14.9 321 421 A Q H X S+ 0 0 19 -4,-3.4 4,-2.7 -5,-0.2 -1,-0.2 0.902 110.5 51.0 -66.4 -41.5 8.1 26.7 11.6 322 422 A N H < S+ 0 0 95 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.757 112.3 50.7 -63.6 -25.4 11.4 27.7 13.2 323 423 A F H < S+ 0 0 7 -4,-1.3 -2,-0.2 -3,-0.2 -263,-0.2 0.940 117.9 33.1 -76.4 -52.3 10.7 24.9 15.7 324 424 A I H < S+ 0 0 5 -4,-2.5 -264,-0.4 -265,-0.1 2,-0.3 0.828 108.1 72.7 -81.7 -32.0 9.9 22.1 13.3 325 425 A Q < + 0 0 66 -4,-2.7 2,-0.3 -5,-0.3 -71,-0.1 -0.680 68.0 172.0 -78.4 139.8 12.3 23.2 10.6 326 426 A Q - 0 0 9 -71,-2.4 2,-0.1 -2,-0.3 -3,-0.1 -0.932 25.3-139.5-157.6 122.2 15.8 22.5 11.7 327 427 A S > - 0 0 63 -2,-0.3 3,-0.8 1,-0.1 0, 0.0 -0.356 34.5-105.1 -77.5 165.4 19.2 22.7 10.0 328 428 A T T 3 S+ 0 0 87 1,-0.2 -1,-0.1 -2,-0.1 0, 0.0 0.865 123.5 41.0 -57.5 -39.6 22.0 20.1 10.6 329 429 A K T 3 S+ 0 0 186 1,-0.1 2,-1.5 2,-0.1 -1,-0.2 0.501 87.1 103.3 -91.1 -3.0 24.0 22.5 12.8 330 430 A D < - 0 0 56 -3,-0.8 2,-0.2 2,-0.0 -1,-0.1 -0.642 62.4-168.5 -79.7 87.2 20.8 23.7 14.6 331 431 A I + 0 0 121 -2,-1.5 2,-0.3 -273,-0.1 -2,-0.1 -0.521 13.0 177.5 -87.6 147.0 21.4 21.7 17.8 332 432 A S - 0 0 7 -2,-0.2 -2,-0.0 -275,-0.2 -275,-0.0 -0.901 19.2-142.4-156.0 116.3 18.8 21.3 20.5 333 433 A S > - 0 0 65 -2,-0.3 4,-2.6 1,-0.1 5,-0.1 -0.238 33.9-108.1 -71.7 168.2 18.8 19.3 23.8 334 434 A Y H > S+ 0 0 42 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.915 121.7 52.0 -68.4 -40.9 15.6 17.6 25.0 335 435 A E H > S+ 0 0 140 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.962 112.7 45.5 -54.1 -51.2 15.2 20.1 27.8 336 436 A K H > S+ 0 0 98 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.870 109.4 55.5 -62.1 -39.9 15.5 22.9 25.2 337 437 A T H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.927 110.0 45.1 -59.3 -47.1 13.1 21.2 22.8 338 438 A I H X S+ 0 0 41 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.925 112.9 50.2 -65.4 -43.2 10.4 20.9 25.4 339 439 A E H X S+ 0 0 109 -4,-2.3 4,-1.5 -5,-0.2 -1,-0.2 0.911 112.1 49.1 -60.3 -39.7 10.9 24.5 26.5 340 440 A S H X S+ 0 0 42 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.869 106.3 56.3 -68.2 -38.1 10.7 25.7 22.9 341 441 A L H X S+ 0 0 0 -4,-2.2 4,-1.1 1,-0.2 3,-0.2 0.926 105.3 50.8 -58.4 -47.8 7.5 23.7 22.2 342 442 A F H >< S+ 0 0 74 -4,-2.0 3,-0.5 1,-0.2 4,-0.5 0.897 108.3 54.4 -59.0 -38.8 5.7 25.4 25.1 343 443 A K H >< S+ 0 0 133 -4,-1.5 3,-0.6 1,-0.2 -1,-0.2 0.857 104.0 53.8 -62.0 -37.9 6.8 28.7 23.6 344 444 A V H 3< S+ 0 0 5 -4,-1.6 -24,-0.2 -3,-0.2 -1,-0.2 0.702 112.2 43.3 -75.9 -18.3 5.3 28.0 20.1 345 445 A V T << 0 0 3 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.405 360.0 360.0-104.3 1.7 1.8 27.2 21.5 346 446 A A < 0 0 106 -3,-0.6 -3,-0.0 -4,-0.5 -4,-0.0 -0.401 360.0 360.0 -71.5 360.0 1.7 30.1 23.9