USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -8.74! C(o=-10!,f=-8.7!) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0251 USER MOD Single : A 19 THR OG1 : rot -30:sc= 0.379 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -145:sc= -0.143 (180deg=-1.24) USER MOD Single : A 36 THR OG1 : rot -120:sc= -1.99! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A 47 SER OG : rot 180:sc= -0.336 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -92:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 -8.184 -0.147 4.476 1.00 0.00 N ATOM 106 CA ALA A 9 -9.242 -1.060 4.998 1.00 0.00 C ATOM 107 C ALA A 9 -10.141 -1.504 3.844 1.00 0.00 C ATOM 108 O ALA A 9 -9.952 -2.559 3.262 1.00 0.00 O ATOM 109 CB ALA A 9 -10.083 -0.324 6.043 1.00 0.00 C ATOM 0 HA ALA A 9 -8.776 -1.932 5.456 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.856 -0.992 6.424 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.443 -0.003 6.865 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.550 0.548 5.586 1.00 0.00 H new ATOM 115 N ALA A 10 -11.115 -0.710 3.501 1.00 0.00 N ATOM 116 CA ALA A 10 -12.016 -1.087 2.384 1.00 0.00 C ATOM 117 C ALA A 10 -11.179 -1.394 1.150 1.00 0.00 C ATOM 118 O ALA A 10 -11.517 -2.240 0.357 1.00 0.00 O ATOM 119 CB ALA A 10 -12.969 0.068 2.076 1.00 0.00 C ATOM 0 H ALA A 10 -11.324 0.183 3.947 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.596 -1.966 2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -13.629 -0.214 1.255 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -13.566 0.293 2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.393 0.949 1.793 1.00 0.00 H new ATOM 125 N PHE A 11 -10.083 -0.717 0.977 1.00 0.00 N ATOM 126 CA PHE A 11 -9.243 -0.991 -0.213 1.00 0.00 C ATOM 127 C PHE A 11 -9.058 -2.495 -0.352 1.00 0.00 C ATOM 128 O PHE A 11 -9.351 -3.066 -1.375 1.00 0.00 O ATOM 129 CB PHE A 11 -7.883 -0.315 -0.064 1.00 0.00 C ATOM 130 CG PHE A 11 -7.568 0.431 -1.334 1.00 0.00 C ATOM 131 CD1 PHE A 11 -8.449 1.413 -1.801 1.00 0.00 C ATOM 132 CD2 PHE A 11 -6.404 0.136 -2.051 1.00 0.00 C ATOM 133 CE1 PHE A 11 -8.165 2.103 -2.983 1.00 0.00 C ATOM 134 CE2 PHE A 11 -6.119 0.826 -3.235 1.00 0.00 C ATOM 135 CZ PHE A 11 -7.000 1.810 -3.701 1.00 0.00 C ATOM 0 H PHE A 11 -9.735 0.009 1.604 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.733 -0.595 -1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.894 0.371 0.783 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.112 -1.059 0.137 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.349 1.638 -1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.726 -0.624 -1.691 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.844 2.862 -3.342 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.220 0.600 -3.789 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.780 2.343 -4.614 1.00 0.00 H new ATOM 145 N ASP A 12 -8.587 -3.145 0.675 1.00 0.00 N ATOM 146 CA ASP A 12 -8.400 -4.619 0.594 1.00 0.00 C ATOM 147 C ASP A 12 -9.767 -5.286 0.420 1.00 0.00 C ATOM 148 O ASP A 12 -9.886 -6.337 -0.180 1.00 0.00 O ATOM 149 CB ASP A 12 -7.744 -5.123 1.883 1.00 0.00 C ATOM 150 CG ASP A 12 -7.831 -6.648 1.939 1.00 0.00 C ATOM 151 OD1 ASP A 12 -7.507 -7.278 0.945 1.00 0.00 O ATOM 152 OD2 ASP A 12 -8.221 -7.161 2.975 1.00 0.00 O ATOM 0 H ASP A 12 -8.324 -2.720 1.564 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.760 -4.864 -0.254 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.702 -4.806 1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.241 -4.688 2.750 1.00 0.00 H new ATOM 157 N SER A 13 -10.802 -4.681 0.943 1.00 0.00 N ATOM 158 CA SER A 13 -12.165 -5.277 0.812 1.00 0.00 C ATOM 159 C SER A 13 -12.738 -4.973 -0.580 1.00 0.00 C ATOM 160 O SER A 13 -12.707 -5.802 -1.468 1.00 0.00 O ATOM 161 CB SER A 13 -13.082 -4.682 1.879 1.00 0.00 C ATOM 162 OG SER A 13 -14.401 -5.187 1.702 1.00 0.00 O ATOM 0 H SER A 13 -10.762 -3.800 1.455 1.00 0.00 H new ATOM 0 HA SER A 13 -12.099 -6.357 0.944 1.00 0.00 H new ATOM 0 HB2 SER A 13 -12.714 -4.935 2.873 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.084 -3.594 1.807 1.00 0.00 H new ATOM 0 HG SER A 13 -14.991 -4.808 2.387 1.00 0.00 H new ATOM 168 N LEU A 14 -13.273 -3.791 -0.769 1.00 0.00 N ATOM 169 CA LEU A 14 -13.864 -3.428 -2.096 1.00 0.00 C ATOM 170 C LEU A 14 -13.003 -3.982 -3.241 1.00 0.00 C ATOM 171 O LEU A 14 -13.504 -4.289 -4.304 1.00 0.00 O ATOM 172 CB LEU A 14 -13.944 -1.905 -2.217 1.00 0.00 C ATOM 173 CG LEU A 14 -12.537 -1.315 -2.209 1.00 0.00 C ATOM 174 CD1 LEU A 14 -12.062 -1.115 -3.647 1.00 0.00 C ATOM 175 CD2 LEU A 14 -12.559 0.034 -1.488 1.00 0.00 C ATOM 0 H LEU A 14 -13.326 -3.060 -0.060 1.00 0.00 H new ATOM 0 HA LEU A 14 -14.862 -3.862 -2.164 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -14.459 -1.630 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -14.526 -1.495 -1.391 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.858 -1.994 -1.693 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.057 -0.693 -3.643 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.051 -2.075 -4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.739 -0.434 -4.162 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.555 0.459 -1.480 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.236 0.713 -2.007 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.901 -0.107 -0.463 1.00 0.00 H new ATOM 187 N GLN A 15 -11.720 -4.125 -3.039 1.00 0.00 N ATOM 188 CA GLN A 15 -10.867 -4.668 -4.121 1.00 0.00 C ATOM 189 C GLN A 15 -11.000 -6.177 -4.126 1.00 0.00 C ATOM 190 O GLN A 15 -11.301 -6.770 -5.131 1.00 0.00 O ATOM 191 CB GLN A 15 -9.404 -4.283 -3.887 1.00 0.00 C ATOM 192 CG GLN A 15 -9.210 -2.798 -4.205 1.00 0.00 C ATOM 193 CD GLN A 15 -7.803 -2.571 -4.762 1.00 0.00 C ATOM 194 OE1 GLN A 15 -7.535 -2.925 -5.991 1.00 0.00 O flip ATOM 195 NE2 GLN A 15 -6.938 -2.069 -4.072 1.00 0.00 N flip ATOM 0 H GLN A 15 -11.233 -3.889 -2.174 1.00 0.00 H new ATOM 0 HA GLN A 15 -11.185 -4.257 -5.079 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.125 -4.484 -2.853 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.752 -4.889 -4.516 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.956 -2.471 -4.929 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.356 -2.201 -3.305 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.147 -1.793 -3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.003 -1.924 -4.452 1.00 0.00 H new ATOM 204 N ALA A 16 -10.784 -6.802 -2.987 1.00 0.00 N ATOM 205 CA ALA A 16 -10.895 -8.291 -2.902 1.00 0.00 C ATOM 206 C ALA A 16 -12.184 -8.763 -3.541 1.00 0.00 C ATOM 207 O ALA A 16 -12.319 -9.905 -3.934 1.00 0.00 O ATOM 208 CB ALA A 16 -10.861 -8.727 -1.436 1.00 0.00 C ATOM 0 H ALA A 16 -10.535 -6.339 -2.113 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.055 -8.735 -3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.942 -9.812 -1.377 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.922 -8.408 -0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.695 -8.271 -0.901 1.00 0.00 H new ATOM 214 N SER A 17 -13.118 -7.902 -3.656 1.00 0.00 N ATOM 215 CA SER A 17 -14.418 -8.276 -4.284 1.00 0.00 C ATOM 216 C SER A 17 -14.298 -8.223 -5.815 1.00 0.00 C ATOM 217 O SER A 17 -15.280 -8.080 -6.516 1.00 0.00 O ATOM 218 CB SER A 17 -15.503 -7.304 -3.826 1.00 0.00 C ATOM 219 OG SER A 17 -14.985 -6.476 -2.793 1.00 0.00 O ATOM 0 H SER A 17 -13.054 -6.934 -3.342 1.00 0.00 H new ATOM 0 HA SER A 17 -14.681 -9.290 -3.981 1.00 0.00 H new ATOM 0 HB2 SER A 17 -15.838 -6.693 -4.664 1.00 0.00 H new ATOM 0 HB3 SER A 17 -16.372 -7.854 -3.466 1.00 0.00 H new ATOM 0 HG SER A 17 -15.678 -5.849 -2.497 1.00 0.00 H new ATOM 225 N ALA A 18 -13.107 -8.335 -6.339 1.00 0.00 N ATOM 226 CA ALA A 18 -12.936 -8.287 -7.818 1.00 0.00 C ATOM 227 C ALA A 18 -13.641 -7.047 -8.372 1.00 0.00 C ATOM 228 O ALA A 18 -14.543 -7.144 -9.180 1.00 0.00 O ATOM 229 CB ALA A 18 -13.546 -9.542 -8.443 1.00 0.00 C ATOM 0 H ALA A 18 -12.246 -8.458 -5.806 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.874 -8.240 -8.060 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.421 -9.507 -9.525 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -13.045 -10.426 -8.048 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.608 -9.589 -8.202 1.00 0.00 H new ATOM 235 N THR A 19 -13.238 -5.881 -7.943 1.00 0.00 N ATOM 236 CA THR A 19 -13.892 -4.638 -8.449 1.00 0.00 C ATOM 237 C THR A 19 -13.035 -4.020 -9.562 1.00 0.00 C ATOM 238 O THR A 19 -13.411 -3.039 -10.174 1.00 0.00 O ATOM 239 CB THR A 19 -14.054 -3.634 -7.299 1.00 0.00 C ATOM 240 OG1 THR A 19 -14.770 -2.497 -7.764 1.00 0.00 O ATOM 241 CG2 THR A 19 -12.678 -3.200 -6.793 1.00 0.00 C ATOM 0 H THR A 19 -12.488 -5.735 -7.267 1.00 0.00 H new ATOM 0 HA THR A 19 -14.875 -4.885 -8.849 1.00 0.00 H new ATOM 0 HB THR A 19 -14.603 -4.104 -6.483 1.00 0.00 H new ATOM 0 HG1 THR A 19 -14.589 -2.364 -8.718 1.00 0.00 H new ATOM 0 HG21 THR A 19 -12.799 -2.487 -5.977 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.130 -4.072 -6.436 1.00 0.00 H new ATOM 0 HG23 THR A 19 -12.123 -2.731 -7.605 1.00 0.00 H new ATOM 249 N GLU A 20 -11.891 -4.589 -9.832 1.00 0.00 N ATOM 250 CA GLU A 20 -11.016 -4.035 -10.912 1.00 0.00 C ATOM 251 C GLU A 20 -10.229 -5.151 -11.535 1.00 0.00 C ATOM 252 O GLU A 20 -10.156 -5.299 -12.737 1.00 0.00 O ATOM 253 CB GLU A 20 -10.037 -2.994 -10.332 1.00 0.00 C ATOM 254 CG GLU A 20 -10.020 -3.072 -8.803 1.00 0.00 C ATOM 255 CD GLU A 20 -9.320 -1.836 -8.236 1.00 0.00 C ATOM 256 OE1 GLU A 20 -8.499 -1.270 -8.939 1.00 0.00 O ATOM 257 OE2 GLU A 20 -9.616 -1.477 -7.108 1.00 0.00 O ATOM 0 H GLU A 20 -11.523 -5.412 -9.354 1.00 0.00 H new ATOM 0 HA GLU A 20 -11.646 -3.554 -11.661 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.035 -3.170 -10.723 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.331 -1.993 -10.648 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.039 -3.134 -8.420 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.503 -3.976 -8.480 1.00 0.00 H new ATOM 264 N TYR A 21 -9.648 -5.919 -10.723 1.00 0.00 N ATOM 265 CA TYR A 21 -8.828 -7.066 -11.196 1.00 0.00 C ATOM 266 C TYR A 21 -8.129 -7.695 -10.002 1.00 0.00 C ATOM 267 O TYR A 21 -7.877 -8.883 -9.973 1.00 0.00 O ATOM 268 CB TYR A 21 -7.775 -6.575 -12.196 1.00 0.00 C ATOM 269 CG TYR A 21 -6.843 -5.606 -11.509 1.00 0.00 C ATOM 270 CD1 TYR A 21 -5.738 -6.085 -10.793 1.00 0.00 C ATOM 271 CD2 TYR A 21 -7.083 -4.229 -11.586 1.00 0.00 C ATOM 272 CE1 TYR A 21 -4.873 -5.186 -10.156 1.00 0.00 C ATOM 273 CE2 TYR A 21 -6.218 -3.330 -10.949 1.00 0.00 C ATOM 274 CZ TYR A 21 -5.113 -3.809 -10.233 1.00 0.00 C ATOM 275 OH TYR A 21 -4.261 -2.924 -9.605 1.00 0.00 O ATOM 0 H TYR A 21 -9.692 -5.819 -9.709 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.471 -7.798 -11.684 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.211 -7.420 -12.592 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.260 -6.091 -13.043 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.553 -7.147 -10.732 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.935 -3.860 -12.137 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.021 -5.555 -9.605 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.403 -2.268 -11.010 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.571 -2.007 -9.759 1.00 0.00 H new ATOM 285 N ILE A 22 -7.808 -6.910 -9.008 1.00 0.00 N ATOM 286 CA ILE A 22 -7.124 -7.482 -7.822 1.00 0.00 C ATOM 287 C ILE A 22 -8.141 -7.754 -6.728 1.00 0.00 C ATOM 288 O ILE A 22 -8.206 -7.075 -5.722 1.00 0.00 O ATOM 289 CB ILE A 22 -6.022 -6.517 -7.340 1.00 0.00 C ATOM 290 CG1 ILE A 22 -5.702 -6.706 -5.876 1.00 0.00 C ATOM 291 CG2 ILE A 22 -6.468 -5.115 -7.509 1.00 0.00 C ATOM 292 CD1 ILE A 22 -4.273 -6.235 -5.649 1.00 0.00 C ATOM 0 H ILE A 22 -7.990 -5.907 -8.969 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.651 -8.427 -8.088 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.136 -6.733 -7.938 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.395 -6.137 -5.257 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.809 -7.753 -5.594 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.684 -4.440 -7.166 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.677 -4.924 -8.562 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.372 -4.948 -6.924 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.012 -6.359 -4.598 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.593 -6.825 -6.264 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.189 -5.183 -5.922 1.00 0.00 H new ATOM 304 N GLY A 23 -8.927 -8.769 -6.913 1.00 0.00 N ATOM 305 CA GLY A 23 -9.926 -9.127 -5.892 1.00 0.00 C ATOM 306 C GLY A 23 -9.420 -10.343 -5.136 1.00 0.00 C ATOM 307 O GLY A 23 -10.065 -10.841 -4.234 1.00 0.00 O ATOM 0 H GLY A 23 -8.916 -9.369 -7.738 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.085 -8.294 -5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.886 -9.343 -6.360 1.00 0.00 H new ATOM 311 N TYR A 24 -8.243 -10.816 -5.478 1.00 0.00 N ATOM 312 CA TYR A 24 -7.683 -11.977 -4.757 1.00 0.00 C ATOM 313 C TYR A 24 -7.568 -11.573 -3.289 1.00 0.00 C ATOM 314 O TYR A 24 -7.426 -12.411 -2.422 1.00 0.00 O ATOM 315 CB TYR A 24 -6.279 -12.378 -5.319 1.00 0.00 C ATOM 316 CG TYR A 24 -6.264 -12.335 -6.817 1.00 0.00 C ATOM 317 CD1 TYR A 24 -7.452 -12.261 -7.547 1.00 0.00 C ATOM 318 CD2 TYR A 24 -5.034 -12.321 -7.476 1.00 0.00 C ATOM 319 CE1 TYR A 24 -7.406 -12.173 -8.933 1.00 0.00 C ATOM 320 CE2 TYR A 24 -4.982 -12.238 -8.856 1.00 0.00 C ATOM 321 CZ TYR A 24 -6.169 -12.162 -9.596 1.00 0.00 C ATOM 322 OH TYR A 24 -6.122 -12.075 -10.972 1.00 0.00 O ATOM 0 H TYR A 24 -7.657 -10.441 -6.224 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.331 -12.844 -4.882 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -5.520 -11.702 -4.925 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.021 -13.381 -4.978 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.403 -12.272 -7.036 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.118 -12.375 -6.906 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.323 -12.113 -9.501 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.028 -12.232 -9.362 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.188 -12.079 -11.268 1.00 0.00 H new ATOM 332 N ALA A 25 -7.648 -10.259 -3.010 1.00 0.00 N ATOM 333 CA ALA A 25 -7.572 -9.760 -1.593 1.00 0.00 C ATOM 334 C ALA A 25 -6.144 -9.360 -1.255 1.00 0.00 C ATOM 335 O ALA A 25 -5.715 -9.457 -0.123 1.00 0.00 O ATOM 336 CB ALA A 25 -8.047 -10.839 -0.612 1.00 0.00 C ATOM 0 H ALA A 25 -7.762 -9.529 -3.713 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.223 -8.891 -1.503 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.984 -10.457 0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.080 -11.106 -0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.415 -11.722 -0.709 1.00 0.00 H new ATOM 342 N TRP A 26 -5.406 -8.893 -2.216 1.00 0.00 N ATOM 343 CA TRP A 26 -4.013 -8.469 -1.929 1.00 0.00 C ATOM 344 C TRP A 26 -3.838 -7.044 -2.388 1.00 0.00 C ATOM 345 O TRP A 26 -2.758 -6.586 -2.705 1.00 0.00 O ATOM 346 CB TRP A 26 -3.056 -9.391 -2.634 1.00 0.00 C ATOM 347 CG TRP A 26 -2.748 -8.920 -4.022 1.00 0.00 C ATOM 348 CD1 TRP A 26 -1.647 -8.257 -4.389 1.00 0.00 C ATOM 349 CD2 TRP A 26 -3.534 -9.078 -5.211 1.00 0.00 C ATOM 350 NE1 TRP A 26 -1.702 -8.040 -5.751 1.00 0.00 N ATOM 351 CE2 TRP A 26 -2.846 -8.543 -6.291 1.00 0.00 C ATOM 352 CE3 TRP A 26 -4.753 -9.640 -5.449 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -3.363 -8.588 -7.567 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -5.284 -9.674 -6.741 1.00 0.00 C ATOM 355 CH2 TRP A 26 -4.575 -9.157 -7.792 1.00 0.00 C ATOM 0 H TRP A 26 -5.705 -8.786 -3.185 1.00 0.00 H new ATOM 0 HA TRP A 26 -3.807 -8.521 -0.860 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.131 -9.462 -2.061 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.482 -10.393 -2.677 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.850 -7.944 -3.731 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.976 -7.563 -6.286 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -5.315 -10.064 -4.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -2.803 -8.170 -8.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -6.257 -10.110 -6.911 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.977 -9.202 -8.793 1.00 0.00 H new ATOM 366 N ALA A 27 -4.887 -6.350 -2.413 1.00 0.00 N ATOM 367 CA ALA A 27 -4.831 -4.951 -2.827 1.00 0.00 C ATOM 368 C ALA A 27 -3.941 -4.230 -1.846 1.00 0.00 C ATOM 369 O ALA A 27 -3.059 -3.480 -2.212 1.00 0.00 O ATOM 370 CB ALA A 27 -6.235 -4.339 -2.811 1.00 0.00 C ATOM 0 H ALA A 27 -5.815 -6.690 -2.159 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.439 -4.865 -3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.181 -3.296 -3.121 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.879 -4.889 -3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.646 -4.397 -1.803 1.00 0.00 H new ATOM 376 N MET A 28 -4.152 -4.479 -0.592 1.00 0.00 N ATOM 377 CA MET A 28 -3.328 -3.858 0.430 1.00 0.00 C ATOM 378 C MET A 28 -1.972 -4.567 0.454 1.00 0.00 C ATOM 379 O MET A 28 -1.010 -4.076 1.004 1.00 0.00 O ATOM 380 CB MET A 28 -4.009 -4.002 1.795 1.00 0.00 C ATOM 381 CG MET A 28 -3.112 -3.408 2.883 1.00 0.00 C ATOM 382 SD MET A 28 -2.779 -4.666 4.141 1.00 0.00 S ATOM 383 CE MET A 28 -4.498 -4.975 4.614 1.00 0.00 C ATOM 0 H MET A 28 -4.879 -5.102 -0.240 1.00 0.00 H new ATOM 0 HA MET A 28 -3.193 -2.799 0.212 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.973 -3.493 1.787 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.205 -5.053 2.005 1.00 0.00 H new ATOM 0 HG2 MET A 28 -2.177 -3.057 2.447 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.596 -2.543 3.337 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.549 -5.188 5.682 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.101 -4.095 4.390 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.881 -5.829 4.055 1.00 0.00 H new ATOM 393 N VAL A 29 -1.900 -5.733 -0.144 1.00 0.00 N ATOM 394 CA VAL A 29 -0.621 -6.495 -0.165 1.00 0.00 C ATOM 395 C VAL A 29 0.432 -5.713 -0.975 1.00 0.00 C ATOM 396 O VAL A 29 1.450 -5.297 -0.451 1.00 0.00 O ATOM 397 CB VAL A 29 -0.871 -7.895 -0.793 1.00 0.00 C ATOM 398 CG1 VAL A 29 0.420 -8.434 -1.422 1.00 0.00 C ATOM 399 CG2 VAL A 29 -1.330 -8.859 0.305 1.00 0.00 C ATOM 0 H VAL A 29 -2.679 -6.188 -0.620 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.247 -6.626 0.850 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.635 -7.808 -1.566 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.230 -9.415 -1.858 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.759 -7.750 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.190 -8.520 -0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.508 -9.844 -0.127 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.558 -8.932 1.071 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.251 -8.488 0.753 1.00 0.00 H new ATOM 409 N VAL A 30 0.198 -5.509 -2.242 1.00 0.00 N ATOM 410 CA VAL A 30 1.189 -4.756 -3.063 1.00 0.00 C ATOM 411 C VAL A 30 1.113 -3.267 -2.720 1.00 0.00 C ATOM 412 O VAL A 30 2.111 -2.575 -2.691 1.00 0.00 O ATOM 413 CB VAL A 30 0.884 -4.951 -4.549 1.00 0.00 C ATOM 414 CG1 VAL A 30 1.273 -6.368 -4.969 1.00 0.00 C ATOM 415 CG2 VAL A 30 -0.611 -4.739 -4.795 1.00 0.00 C ATOM 0 H VAL A 30 -0.631 -5.829 -2.743 1.00 0.00 H new ATOM 0 HA VAL A 30 2.190 -5.129 -2.847 1.00 0.00 H new ATOM 0 HB VAL A 30 1.455 -4.230 -5.134 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.055 -6.506 -6.028 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.338 -6.520 -4.795 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.703 -7.090 -4.384 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.829 -4.878 -5.854 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.182 -5.460 -4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.889 -3.728 -4.497 1.00 0.00 H new ATOM 425 N VAL A 31 -0.063 -2.769 -2.460 1.00 0.00 N ATOM 426 CA VAL A 31 -0.202 -1.326 -2.122 1.00 0.00 C ATOM 427 C VAL A 31 0.752 -0.975 -0.973 1.00 0.00 C ATOM 428 O VAL A 31 1.539 -0.047 -1.068 1.00 0.00 O ATOM 429 CB VAL A 31 -1.655 -1.040 -1.703 1.00 0.00 C ATOM 430 CG1 VAL A 31 -1.726 0.263 -0.896 1.00 0.00 C ATOM 431 CG2 VAL A 31 -2.525 -0.906 -2.956 1.00 0.00 C ATOM 0 H VAL A 31 -0.934 -3.299 -2.467 1.00 0.00 H new ATOM 0 HA VAL A 31 0.049 -0.719 -2.992 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.016 -1.862 -1.085 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.759 0.455 -0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.108 0.172 -0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.361 1.089 -1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.555 -0.703 -2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.154 -0.086 -3.570 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.486 -1.834 -3.527 1.00 0.00 H new ATOM 441 N ILE A 32 0.686 -1.694 0.115 1.00 0.00 N ATOM 442 CA ILE A 32 1.578 -1.379 1.249 1.00 0.00 C ATOM 443 C ILE A 32 3.009 -1.558 0.849 1.00 0.00 C ATOM 444 O ILE A 32 3.781 -0.684 1.010 1.00 0.00 O ATOM 445 CB ILE A 32 1.269 -2.272 2.412 1.00 0.00 C ATOM 446 CG1 ILE A 32 2.274 -2.021 3.537 1.00 0.00 C ATOM 447 CG2 ILE A 32 1.334 -3.731 1.985 1.00 0.00 C ATOM 448 CD1 ILE A 32 1.979 -0.670 4.189 1.00 0.00 C ATOM 0 H ILE A 32 0.053 -2.481 0.260 1.00 0.00 H new ATOM 0 HA ILE A 32 1.415 -0.341 1.539 1.00 0.00 H new ATOM 0 HB ILE A 32 0.263 -2.051 2.769 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.212 -2.817 4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.290 -2.032 3.142 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.108 -4.370 2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.607 -3.911 1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.334 -3.958 1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.694 -0.489 4.991 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.063 0.120 3.443 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.969 -0.676 4.598 1.00 0.00 H new ATOM 460 N VAL A 33 3.387 -2.680 0.316 1.00 0.00 N ATOM 461 CA VAL A 33 4.812 -2.827 -0.077 1.00 0.00 C ATOM 462 C VAL A 33 5.225 -1.594 -0.859 1.00 0.00 C ATOM 463 O VAL A 33 6.386 -1.231 -0.902 1.00 0.00 O ATOM 464 CB VAL A 33 4.995 -4.077 -0.936 1.00 0.00 C ATOM 465 CG1 VAL A 33 6.435 -4.141 -1.447 1.00 0.00 C ATOM 466 CG2 VAL A 33 4.696 -5.320 -0.099 1.00 0.00 C ATOM 0 H VAL A 33 2.788 -3.486 0.138 1.00 0.00 H new ATOM 0 HA VAL A 33 5.433 -2.929 0.813 1.00 0.00 H new ATOM 0 HB VAL A 33 4.311 -4.037 -1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.564 -5.033 -2.060 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.648 -3.256 -2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.120 -4.180 -0.600 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.827 -6.212 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.379 -5.360 0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.669 -5.276 0.263 1.00 0.00 H new ATOM 476 N GLY A 34 4.280 -0.918 -1.444 1.00 0.00 N ATOM 477 CA GLY A 34 4.620 0.317 -2.181 1.00 0.00 C ATOM 478 C GLY A 34 5.017 1.368 -1.154 1.00 0.00 C ATOM 479 O GLY A 34 6.027 2.024 -1.273 1.00 0.00 O ATOM 0 H GLY A 34 3.291 -1.169 -1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.438 0.134 -2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.769 0.659 -2.770 1.00 0.00 H new ATOM 483 N ALA A 35 4.218 1.523 -0.134 1.00 0.00 N ATOM 484 CA ALA A 35 4.529 2.522 0.926 1.00 0.00 C ATOM 485 C ALA A 35 5.705 2.037 1.810 1.00 0.00 C ATOM 486 O ALA A 35 6.576 2.807 2.155 1.00 0.00 O ATOM 487 CB ALA A 35 3.291 2.732 1.799 1.00 0.00 C ATOM 0 H ALA A 35 3.357 0.996 0.011 1.00 0.00 H new ATOM 0 HA ALA A 35 4.816 3.460 0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 35 3.514 3.463 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.469 3.097 1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 35 3.007 1.786 2.260 1.00 0.00 H new ATOM 493 N THR A 36 5.739 0.776 2.199 1.00 0.00 N ATOM 494 CA THR A 36 6.857 0.311 3.061 1.00 0.00 C ATOM 495 C THR A 36 8.192 0.483 2.331 1.00 0.00 C ATOM 496 O THR A 36 9.021 1.276 2.719 1.00 0.00 O ATOM 497 CB THR A 36 6.654 -1.167 3.407 1.00 0.00 C ATOM 498 OG1 THR A 36 5.267 -1.462 3.407 1.00 0.00 O ATOM 499 CG2 THR A 36 7.239 -1.456 4.791 1.00 0.00 C ATOM 0 H THR A 36 5.047 0.067 1.956 1.00 0.00 H new ATOM 0 HA THR A 36 6.871 0.905 3.975 1.00 0.00 H new ATOM 0 HB THR A 36 7.159 -1.787 2.667 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.001 -1.783 4.294 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.093 -2.508 5.035 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.305 -1.228 4.790 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.736 -0.838 5.535 1.00 0.00 H new ATOM 507 N ILE A 37 8.410 -0.264 1.287 1.00 0.00 N ATOM 508 CA ILE A 37 9.711 -0.157 0.546 1.00 0.00 C ATOM 509 C ILE A 37 9.773 1.144 -0.265 1.00 0.00 C ATOM 510 O ILE A 37 10.841 1.617 -0.616 1.00 0.00 O ATOM 511 CB ILE A 37 9.839 -1.342 -0.403 1.00 0.00 C ATOM 512 CG1 ILE A 37 9.776 -2.644 0.399 1.00 0.00 C ATOM 513 CG2 ILE A 37 11.175 -1.262 -1.143 1.00 0.00 C ATOM 514 CD1 ILE A 37 10.201 -3.813 -0.491 1.00 0.00 C ATOM 0 H ILE A 37 7.750 -0.944 0.910 1.00 0.00 H new ATOM 0 HA ILE A 37 10.527 -0.156 1.269 1.00 0.00 H new ATOM 0 HB ILE A 37 9.023 -1.320 -1.126 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.429 -2.579 1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.764 -2.806 0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.266 -2.110 -1.822 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.220 -0.334 -1.713 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.992 -1.285 -0.422 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.156 -4.740 0.080 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.530 -3.881 -1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 37 11.220 -3.652 -0.841 1.00 0.00 H new ATOM 526 N GLY A 38 8.652 1.724 -0.564 1.00 0.00 N ATOM 527 CA GLY A 38 8.653 2.988 -1.354 1.00 0.00 C ATOM 528 C GLY A 38 8.951 4.142 -0.426 1.00 0.00 C ATOM 529 O GLY A 38 9.989 4.760 -0.503 1.00 0.00 O ATOM 0 H GLY A 38 7.730 1.380 -0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.401 2.938 -2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.686 3.132 -1.837 1.00 0.00 H new ATOM 533 N ILE A 39 8.056 4.432 0.468 1.00 0.00 N ATOM 534 CA ILE A 39 8.305 5.535 1.412 1.00 0.00 C ATOM 535 C ILE A 39 9.595 5.237 2.165 1.00 0.00 C ATOM 536 O ILE A 39 10.194 6.111 2.758 1.00 0.00 O ATOM 537 CB ILE A 39 7.145 5.643 2.400 1.00 0.00 C ATOM 538 CG1 ILE A 39 5.859 5.981 1.643 1.00 0.00 C ATOM 539 CG2 ILE A 39 7.440 6.748 3.413 1.00 0.00 C ATOM 540 CD1 ILE A 39 4.651 5.682 2.534 1.00 0.00 C ATOM 0 H ILE A 39 7.164 3.950 0.582 1.00 0.00 H new ATOM 0 HA ILE A 39 8.393 6.478 0.872 1.00 0.00 H new ATOM 0 HB ILE A 39 7.023 4.693 2.920 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.860 7.032 1.353 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.801 5.397 0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.613 6.825 4.118 1.00 0.00 H new ATOM 0 HG22 ILE A 39 8.356 6.511 3.953 1.00 0.00 H new ATOM 0 HG23 ILE A 39 7.562 7.697 2.891 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.734 5.922 1.996 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.649 4.625 2.801 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.709 6.285 3.440 1.00 0.00 H new ATOM 552 N LYS A 40 10.042 3.999 2.147 1.00 0.00 N ATOM 553 CA LYS A 40 11.308 3.673 2.867 1.00 0.00 C ATOM 554 C LYS A 40 12.489 4.296 2.119 1.00 0.00 C ATOM 555 O LYS A 40 13.099 5.241 2.582 1.00 0.00 O ATOM 556 CB LYS A 40 11.495 2.155 2.946 1.00 0.00 C ATOM 557 CG LYS A 40 12.922 1.837 3.400 1.00 0.00 C ATOM 558 CD LYS A 40 13.710 1.238 2.235 1.00 0.00 C ATOM 559 CE LYS A 40 14.566 0.076 2.742 1.00 0.00 C ATOM 560 NZ LYS A 40 15.968 0.541 2.945 1.00 0.00 N ATOM 0 H LYS A 40 9.591 3.217 1.673 1.00 0.00 H new ATOM 0 HA LYS A 40 11.258 4.075 3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.776 1.726 3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 40 11.303 1.704 1.973 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.412 2.744 3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.901 1.138 4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 40 13.026 0.889 1.461 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.344 2.000 1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.160 -0.307 3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.544 -0.745 2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.549 -0.249 3.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.353 0.887 2.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.981 1.311 3.644 1.00 0.00 H new ATOM 574 N LEU A 41 12.817 3.780 0.962 1.00 0.00 N ATOM 575 CA LEU A 41 13.961 4.350 0.190 1.00 0.00 C ATOM 576 C LEU A 41 13.659 5.809 -0.174 1.00 0.00 C ATOM 577 O LEU A 41 14.535 6.559 -0.556 1.00 0.00 O ATOM 578 CB LEU A 41 14.165 3.536 -1.092 1.00 0.00 C ATOM 579 CG LEU A 41 15.385 4.064 -1.846 1.00 0.00 C ATOM 580 CD1 LEU A 41 16.558 3.100 -1.661 1.00 0.00 C ATOM 581 CD2 LEU A 41 15.050 4.180 -3.336 1.00 0.00 C ATOM 0 H LEU A 41 12.344 2.992 0.520 1.00 0.00 H new ATOM 0 HA LEU A 41 14.865 4.308 0.797 1.00 0.00 H new ATOM 0 HB2 LEU A 41 14.304 2.483 -0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 41 13.278 3.603 -1.722 1.00 0.00 H new ATOM 0 HG LEU A 41 15.657 5.044 -1.455 1.00 0.00 H new ATOM 0 HD11 LEU A 41 17.428 3.477 -2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 41 16.796 3.016 -0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 41 16.288 2.119 -2.051 1.00 0.00 H new ATOM 0 HD21 LEU A 41 15.919 4.556 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 41 14.778 3.199 -3.725 1.00 0.00 H new ATOM 0 HD23 LEU A 41 14.214 4.867 -3.469 1.00 0.00 H new ATOM 593 N PHE A 42 12.426 6.212 -0.060 1.00 0.00 N ATOM 594 CA PHE A 42 12.062 7.617 -0.401 1.00 0.00 C ATOM 595 C PHE A 42 12.402 8.548 0.768 1.00 0.00 C ATOM 596 O PHE A 42 13.336 9.323 0.706 1.00 0.00 O ATOM 597 CB PHE A 42 10.563 7.695 -0.696 1.00 0.00 C ATOM 598 CG PHE A 42 10.329 7.460 -2.168 1.00 0.00 C ATOM 599 CD1 PHE A 42 11.033 6.451 -2.837 1.00 0.00 C ATOM 600 CD2 PHE A 42 9.408 8.251 -2.863 1.00 0.00 C ATOM 601 CE1 PHE A 42 10.816 6.235 -4.202 1.00 0.00 C ATOM 602 CE2 PHE A 42 9.190 8.035 -4.228 1.00 0.00 C ATOM 603 CZ PHE A 42 9.894 7.027 -4.898 1.00 0.00 C ATOM 0 H PHE A 42 11.651 5.629 0.255 1.00 0.00 H new ATOM 0 HA PHE A 42 12.627 7.929 -1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 42 10.026 6.951 -0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 42 10.174 8.671 -0.406 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.743 5.840 -2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.865 9.028 -2.346 1.00 0.00 H new ATOM 0 HE1 PHE A 42 11.359 5.458 -4.719 1.00 0.00 H new ATOM 0 HE2 PHE A 42 8.479 8.646 -4.765 1.00 0.00 H new ATOM 0 HZ PHE A 42 9.726 6.860 -5.952 1.00 0.00 H new ATOM 613 N LYS A 43 11.639 8.489 1.828 1.00 0.00 N ATOM 614 CA LYS A 43 11.906 9.382 2.996 1.00 0.00 C ATOM 615 C LYS A 43 13.043 8.816 3.858 1.00 0.00 C ATOM 616 O LYS A 43 13.255 9.252 4.973 1.00 0.00 O ATOM 617 CB LYS A 43 10.639 9.500 3.846 1.00 0.00 C ATOM 618 CG LYS A 43 9.523 10.129 3.012 1.00 0.00 C ATOM 619 CD LYS A 43 9.627 11.653 3.086 1.00 0.00 C ATOM 620 CE LYS A 43 8.272 12.275 2.749 1.00 0.00 C ATOM 621 NZ LYS A 43 8.082 12.276 1.271 1.00 0.00 N ATOM 0 H LYS A 43 10.842 7.861 1.936 1.00 0.00 H new ATOM 0 HA LYS A 43 12.200 10.364 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 43 10.333 8.516 4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 43 10.836 10.109 4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.599 9.799 1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.551 9.802 3.381 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.941 11.958 4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.386 12.010 2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.472 11.712 3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 43 8.221 13.293 3.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.160 12.699 1.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.840 12.831 0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.113 11.299 0.916 1.00 0.00 H new ATOM 635 N LYS A 44 13.781 7.859 3.361 1.00 0.00 N ATOM 636 CA LYS A 44 14.895 7.296 4.172 1.00 0.00 C ATOM 637 C LYS A 44 15.965 8.366 4.348 1.00 0.00 C ATOM 638 O LYS A 44 16.592 8.472 5.383 1.00 0.00 O ATOM 639 CB LYS A 44 15.498 6.087 3.456 1.00 0.00 C ATOM 640 CG LYS A 44 15.239 4.825 4.281 1.00 0.00 C ATOM 641 CD LYS A 44 15.967 4.934 5.623 1.00 0.00 C ATOM 642 CE LYS A 44 15.295 4.016 6.645 1.00 0.00 C ATOM 643 NZ LYS A 44 15.944 4.193 7.975 1.00 0.00 N ATOM 0 H LYS A 44 13.661 7.447 2.436 1.00 0.00 H new ATOM 0 HA LYS A 44 14.517 6.982 5.145 1.00 0.00 H new ATOM 0 HB2 LYS A 44 15.059 5.982 2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.570 6.230 3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.169 4.698 4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 44 15.585 3.945 3.738 1.00 0.00 H new ATOM 0 HD2 LYS A 44 17.015 4.658 5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 44 15.948 5.965 5.976 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.232 4.247 6.714 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.375 2.977 6.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.487 3.569 8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.953 3.952 7.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.845 5.182 8.281 1.00 0.00 H new ATOM 657 N PHE A 45 16.180 9.162 3.339 1.00 0.00 N ATOM 658 CA PHE A 45 17.215 10.234 3.438 1.00 0.00 C ATOM 659 C PHE A 45 16.763 11.474 2.658 1.00 0.00 C ATOM 660 O PHE A 45 17.529 12.391 2.440 1.00 0.00 O ATOM 661 CB PHE A 45 18.530 9.724 2.848 1.00 0.00 C ATOM 662 CG PHE A 45 19.459 9.306 3.961 1.00 0.00 C ATOM 663 CD1 PHE A 45 20.330 10.241 4.533 1.00 0.00 C ATOM 664 CD2 PHE A 45 19.452 7.984 4.418 1.00 0.00 C ATOM 665 CE1 PHE A 45 21.194 9.853 5.563 1.00 0.00 C ATOM 666 CE2 PHE A 45 20.316 7.595 5.448 1.00 0.00 C ATOM 667 CZ PHE A 45 21.187 8.530 6.021 1.00 0.00 C ATOM 0 H PHE A 45 15.685 9.119 2.448 1.00 0.00 H new ATOM 0 HA PHE A 45 17.354 10.499 4.486 1.00 0.00 H new ATOM 0 HB2 PHE A 45 18.339 8.880 2.185 1.00 0.00 H new ATOM 0 HB3 PHE A 45 18.996 10.504 2.246 1.00 0.00 H new ATOM 0 HD1 PHE A 45 20.335 11.261 4.179 1.00 0.00 H new ATOM 0 HD2 PHE A 45 18.780 7.263 3.976 1.00 0.00 H new ATOM 0 HE1 PHE A 45 21.866 10.574 6.005 1.00 0.00 H new ATOM 0 HE2 PHE A 45 20.311 6.574 5.801 1.00 0.00 H new ATOM 0 HZ PHE A 45 21.853 8.230 6.816 1.00 0.00 H new ATOM 677 N THR A 46 15.532 11.508 2.224 1.00 0.00 N ATOM 678 CA THR A 46 15.056 12.683 1.451 1.00 0.00 C ATOM 679 C THR A 46 15.845 12.756 0.150 1.00 0.00 C ATOM 680 O THR A 46 15.897 13.777 -0.506 1.00 0.00 O ATOM 681 CB THR A 46 15.284 13.962 2.263 1.00 0.00 C ATOM 682 OG1 THR A 46 15.231 13.658 3.651 1.00 0.00 O ATOM 683 CG2 THR A 46 14.201 14.985 1.920 1.00 0.00 C ATOM 0 H THR A 46 14.840 10.774 2.372 1.00 0.00 H new ATOM 0 HA THR A 46 13.991 12.584 1.239 1.00 0.00 H new ATOM 0 HB THR A 46 16.262 14.377 2.020 1.00 0.00 H new ATOM 0 HG1 THR A 46 15.379 14.476 4.171 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.364 15.895 2.498 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.245 15.218 0.856 1.00 0.00 H new ATOM 0 HG23 THR A 46 13.221 14.572 2.161 1.00 0.00 H new ATOM 691 N SER A 47 16.465 11.673 -0.224 1.00 0.00 N ATOM 692 CA SER A 47 17.262 11.662 -1.482 1.00 0.00 C ATOM 693 C SER A 47 17.508 10.215 -1.915 1.00 0.00 C ATOM 694 O SER A 47 17.173 9.282 -1.212 1.00 0.00 O ATOM 695 CB SER A 47 18.602 12.357 -1.239 1.00 0.00 C ATOM 696 OG SER A 47 19.565 11.858 -2.159 1.00 0.00 O ATOM 0 H SER A 47 16.454 10.791 0.289 1.00 0.00 H new ATOM 0 HA SER A 47 16.716 12.188 -2.265 1.00 0.00 H new ATOM 0 HB2 SER A 47 18.492 13.435 -1.359 1.00 0.00 H new ATOM 0 HB3 SER A 47 18.935 12.182 -0.216 1.00 0.00 H new ATOM 0 HG SER A 47 20.425 12.303 -2.006 1.00 0.00 H new ATOM 702 N LYS A 48 18.088 10.019 -3.068 1.00 0.00 N ATOM 703 CA LYS A 48 18.349 8.630 -3.541 1.00 0.00 C ATOM 704 C LYS A 48 19.586 8.070 -2.833 1.00 0.00 C ATOM 705 O LYS A 48 19.777 6.874 -2.753 1.00 0.00 O ATOM 706 CB LYS A 48 18.586 8.638 -5.052 1.00 0.00 C ATOM 707 CG LYS A 48 19.802 9.508 -5.375 1.00 0.00 C ATOM 708 CD LYS A 48 19.884 9.732 -6.886 1.00 0.00 C ATOM 709 CE LYS A 48 21.132 10.552 -7.214 1.00 0.00 C ATOM 710 NZ LYS A 48 22.309 9.643 -7.322 1.00 0.00 N ATOM 0 H LYS A 48 18.392 10.759 -3.701 1.00 0.00 H new ATOM 0 HA LYS A 48 17.486 8.004 -3.313 1.00 0.00 H new ATOM 0 HB2 LYS A 48 18.748 7.621 -5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 48 17.705 9.021 -5.567 1.00 0.00 H new ATOM 0 HG2 LYS A 48 19.725 10.465 -4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 48 20.712 9.026 -5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 48 19.919 8.774 -7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 48 18.992 10.252 -7.236 1.00 0.00 H new ATOM 0 HE2 LYS A 48 20.989 11.093 -8.150 1.00 0.00 H new ATOM 0 HE3 LYS A 48 21.305 11.298 -6.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 23.158 10.200 -7.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 22.448 9.146 -6.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 22.143 8.948 -8.077 1.00 0.00 H new ATOM 724 N ALA A 49 20.427 8.925 -2.318 1.00 0.00 N ATOM 725 CA ALA A 49 21.648 8.435 -1.617 1.00 0.00 C ATOM 726 C ALA A 49 21.259 7.332 -0.629 1.00 0.00 C ATOM 727 O ALA A 49 22.053 6.477 -0.294 1.00 0.00 O ATOM 728 CB ALA A 49 22.303 9.593 -0.858 1.00 0.00 C ATOM 0 H ALA A 49 20.322 9.939 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 49 22.352 8.038 -2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 49 23.196 9.234 -0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 49 22.580 10.379 -1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 49 21.601 9.992 -0.126 1.00 0.00 H new ATOM 734 N SER A 50 20.040 7.347 -0.159 1.00 0.00 N ATOM 735 CA SER A 50 19.599 6.300 0.808 1.00 0.00 C ATOM 736 C SER A 50 19.947 4.915 0.255 1.00 0.00 C ATOM 737 O SER A 50 19.746 4.704 -0.929 1.00 0.00 O ATOM 738 CB SER A 50 18.086 6.401 1.014 1.00 0.00 C ATOM 739 OG SER A 50 17.490 6.969 -0.147 1.00 0.00 O ATOM 740 OXT SER A 50 20.410 4.091 1.026 1.00 0.00 O ATOM 0 H SER A 50 19.331 8.039 -0.403 1.00 0.00 H new ATOM 0 HA SER A 50 20.107 6.449 1.761 1.00 0.00 H new ATOM 0 HB2 SER A 50 17.667 5.413 1.206 1.00 0.00 H new ATOM 0 HB3 SER A 50 17.867 7.015 1.887 1.00 0.00 H new ATOM 0 HG SER A 50 17.432 7.942 -0.043 1.00 0.00 H new