USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 321 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 THR OG1 : rot -140:sc= -0.41 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0391 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -9.29! C(o=-11!,f=-9.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 82:sc= 1.05 USER MOD Single : A 29 SER OG : rot 52:sc= 1.73 USER MOD Single : A 30 ASN :FLIP amide:sc= 0.281 F(o=-0.27,f=0.28) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS :FLIP no HD1:sc= 0.76 F(o=-3.4!,f=0.76) USER MOD Single : A 41 GLN : amide:sc=-0.00403 K(o=-0.004,f=-1.4!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -8.138 -1.611 -4.081 1.00 0.00 N ATOM 122 CA PRO A 8 -6.712 -2.007 -3.876 1.00 0.00 C ATOM 123 C PRO A 8 -6.181 -2.798 -5.070 1.00 0.00 C ATOM 124 O PRO A 8 -6.954 -3.355 -5.848 1.00 0.00 O ATOM 125 CB PRO A 8 -6.751 -2.869 -2.601 1.00 0.00 C ATOM 126 CG PRO A 8 -8.162 -3.350 -2.496 1.00 0.00 C ATOM 127 CD PRO A 8 -9.029 -2.253 -3.103 1.00 0.00 C ATOM 0 HA PRO A 8 -6.045 -1.150 -3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.054 -3.704 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.467 -2.288 -1.724 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.294 -4.291 -3.030 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.435 -3.532 -1.457 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.919 -2.663 -3.580 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.370 -1.546 -2.346 1.00 0.00 H new ATOM 135 N LEU A 9 -4.856 -2.835 -5.218 1.00 0.00 N ATOM 136 CA LEU A 9 -4.234 -3.558 -6.334 1.00 0.00 C ATOM 137 C LEU A 9 -3.093 -4.439 -5.824 1.00 0.00 C ATOM 138 O LEU A 9 -2.116 -3.936 -5.275 1.00 0.00 O ATOM 139 CB LEU A 9 -3.684 -2.550 -7.354 1.00 0.00 C ATOM 140 CG LEU A 9 -3.485 -3.224 -8.722 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.055 -2.167 -9.744 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.404 -4.315 -8.632 1.00 0.00 C ATOM 0 H LEU A 9 -4.197 -2.379 -4.588 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.985 -4.190 -6.808 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.372 -1.710 -7.452 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.736 -2.145 -7.000 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.423 -3.685 -9.031 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.912 -2.638 -10.716 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.827 -1.401 -9.822 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.120 -1.709 -9.422 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.276 -4.782 -9.609 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.461 -3.868 -8.317 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.708 -5.069 -7.906 1.00 0.00 H new ATOM 154 N LEU A 10 -3.214 -5.749 -6.032 1.00 0.00 N ATOM 155 CA LEU A 10 -2.174 -6.689 -5.608 1.00 0.00 C ATOM 156 C LEU A 10 -1.215 -6.937 -6.768 1.00 0.00 C ATOM 157 O LEU A 10 -1.639 -7.268 -7.874 1.00 0.00 O ATOM 158 CB LEU A 10 -2.827 -7.998 -5.137 1.00 0.00 C ATOM 159 CG LEU A 10 -1.787 -8.901 -4.443 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.514 -9.931 -3.574 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.917 -9.626 -5.489 1.00 0.00 C ATOM 0 H LEU A 10 -4.016 -6.183 -6.489 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.607 -6.272 -4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.643 -7.777 -4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.261 -8.522 -5.989 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.139 -8.283 -3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.783 -10.572 -3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.111 -9.416 -2.821 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.166 -10.540 -4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.189 -10.259 -4.981 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.552 -10.242 -6.126 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.395 -8.890 -6.101 1.00 0.00 H new ATOM 173 N ILE A 11 0.085 -6.756 -6.507 1.00 0.00 N ATOM 174 CA ILE A 11 1.108 -6.941 -7.540 1.00 0.00 C ATOM 175 C ILE A 11 1.829 -8.268 -7.342 1.00 0.00 C ATOM 176 O ILE A 11 2.027 -9.028 -8.293 1.00 0.00 O ATOM 177 CB ILE A 11 2.113 -5.776 -7.489 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.358 -5.363 -6.037 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.567 -4.572 -8.252 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.526 -4.360 -5.955 1.00 0.00 C ATOM 0 H ILE A 11 0.451 -6.483 -5.595 1.00 0.00 H new ATOM 0 HA ILE A 11 0.626 -6.954 -8.517 1.00 0.00 H new ATOM 0 HB ILE A 11 3.046 -6.107 -7.946 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.455 -4.915 -5.622 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.583 -6.243 -5.435 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.288 -3.756 -8.208 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.395 -4.848 -9.292 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.628 -4.251 -7.802 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.689 -4.075 -4.916 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.431 -4.822 -6.351 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.286 -3.473 -6.541 1.00 0.00 H new ATOM 192 N GLY A 12 2.213 -8.543 -6.104 1.00 0.00 N ATOM 193 CA GLY A 12 2.905 -9.782 -5.791 1.00 0.00 C ATOM 194 C GLY A 12 3.022 -9.978 -4.287 1.00 0.00 C ATOM 195 O GLY A 12 2.076 -9.734 -3.539 1.00 0.00 O ATOM 0 H GLY A 12 2.058 -7.928 -5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.368 -10.623 -6.230 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.899 -9.770 -6.238 1.00 0.00 H new ATOM 199 N THR A 13 4.191 -10.430 -3.857 1.00 0.00 N ATOM 200 CA THR A 13 4.454 -10.681 -2.439 1.00 0.00 C ATOM 201 C THR A 13 5.790 -10.088 -2.022 1.00 0.00 C ATOM 202 O THR A 13 6.627 -9.767 -2.863 1.00 0.00 O ATOM 203 CB THR A 13 4.465 -12.189 -2.175 1.00 0.00 C ATOM 204 OG1 THR A 13 5.478 -12.796 -2.964 1.00 0.00 O ATOM 205 CG2 THR A 13 3.106 -12.787 -2.534 1.00 0.00 C ATOM 0 H THR A 13 4.980 -10.633 -4.471 1.00 0.00 H new ATOM 0 HA THR A 13 3.664 -10.208 -1.856 1.00 0.00 H new ATOM 0 HB THR A 13 4.666 -12.371 -1.119 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.150 -13.649 -3.317 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.119 -13.860 -2.344 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.331 -12.320 -1.926 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.897 -12.608 -3.589 1.00 0.00 H new ATOM 213 N CYS A 14 5.985 -9.955 -0.715 1.00 0.00 N ATOM 214 CA CYS A 14 7.233 -9.404 -0.196 1.00 0.00 C ATOM 215 C CYS A 14 8.415 -10.242 -0.681 1.00 0.00 C ATOM 216 O CYS A 14 9.572 -9.902 -0.432 1.00 0.00 O ATOM 217 CB CYS A 14 7.197 -9.370 1.348 1.00 0.00 C ATOM 218 SG CYS A 14 6.851 -7.685 1.930 1.00 0.00 S ATOM 0 H CYS A 14 5.304 -10.217 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 14 7.351 -8.385 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.432 -10.054 1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 14 8.151 -9.712 1.749 1.00 0.00 H new ATOM 223 N ILE A 15 8.116 -11.337 -1.374 1.00 0.00 N ATOM 224 CA ILE A 15 9.157 -12.209 -1.883 1.00 0.00 C ATOM 225 C ILE A 15 9.857 -11.555 -3.061 1.00 0.00 C ATOM 226 O ILE A 15 11.002 -11.873 -3.373 1.00 0.00 O ATOM 227 CB ILE A 15 8.556 -13.546 -2.308 1.00 0.00 C ATOM 228 CG1 ILE A 15 7.984 -14.253 -1.077 1.00 0.00 C ATOM 229 CG2 ILE A 15 9.645 -14.419 -2.934 1.00 0.00 C ATOM 230 CD1 ILE A 15 7.123 -15.433 -1.523 1.00 0.00 C ATOM 0 H ILE A 15 7.166 -11.636 -1.592 1.00 0.00 H new ATOM 0 HA ILE A 15 9.888 -12.384 -1.093 1.00 0.00 H new ATOM 0 HB ILE A 15 7.764 -13.376 -3.037 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.793 -14.601 -0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.388 -13.556 -0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.216 -15.374 -3.238 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.060 -13.914 -3.806 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.436 -14.592 -2.205 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.715 -15.937 -0.647 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.306 -15.072 -2.147 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.733 -16.133 -2.094 1.00 0.00 H new ATOM 242 N GLU A 16 9.149 -10.639 -3.719 1.00 0.00 N ATOM 243 CA GLU A 16 9.692 -9.936 -4.876 1.00 0.00 C ATOM 244 C GLU A 16 9.492 -8.430 -4.736 1.00 0.00 C ATOM 245 O GLU A 16 10.316 -7.645 -5.205 1.00 0.00 O ATOM 246 CB GLU A 16 9.005 -10.450 -6.138 1.00 0.00 C ATOM 247 CG GLU A 16 7.491 -10.402 -5.958 1.00 0.00 C ATOM 248 CD GLU A 16 6.806 -10.770 -7.269 1.00 0.00 C ATOM 249 OE1 GLU A 16 7.315 -11.638 -7.959 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.780 -10.182 -7.562 1.00 0.00 O ATOM 0 H GLU A 16 8.198 -10.367 -3.469 1.00 0.00 H new ATOM 0 HA GLU A 16 10.763 -10.125 -4.941 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.298 -9.844 -6.995 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.324 -11.471 -6.346 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.187 -11.092 -5.171 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.184 -9.405 -5.643 1.00 0.00 H new ATOM 257 N PHE A 17 8.399 -8.030 -4.079 1.00 0.00 N ATOM 258 CA PHE A 17 8.105 -6.612 -3.868 1.00 0.00 C ATOM 259 C PHE A 17 8.163 -6.278 -2.366 1.00 0.00 C ATOM 260 O PHE A 17 7.153 -6.365 -1.672 1.00 0.00 O ATOM 261 CB PHE A 17 6.722 -6.271 -4.427 1.00 0.00 C ATOM 262 CG PHE A 17 6.775 -6.331 -5.940 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.600 -5.443 -6.646 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.023 -7.284 -6.637 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.669 -5.508 -8.038 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.096 -7.349 -8.034 1.00 0.00 C ATOM 267 CZ PHE A 17 6.921 -6.462 -8.735 1.00 0.00 C ATOM 0 H PHE A 17 7.706 -8.667 -3.686 1.00 0.00 H new ATOM 0 HA PHE A 17 8.853 -6.017 -4.392 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.979 -6.973 -4.048 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.418 -5.277 -4.100 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.183 -4.708 -6.111 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.386 -7.969 -6.097 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.302 -4.820 -8.579 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.515 -8.084 -8.571 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.980 -6.514 -9.812 1.00 0.00 H new ATOM 277 N PRO A 18 9.324 -5.915 -1.853 1.00 0.00 N ATOM 278 CA PRO A 18 9.504 -5.577 -0.404 1.00 0.00 C ATOM 279 C PRO A 18 8.828 -4.268 -0.038 1.00 0.00 C ATOM 280 O PRO A 18 8.202 -3.638 -0.869 1.00 0.00 O ATOM 281 CB PRO A 18 11.028 -5.479 -0.225 1.00 0.00 C ATOM 282 CG PRO A 18 11.560 -5.159 -1.587 1.00 0.00 C ATOM 283 CD PRO A 18 10.585 -5.777 -2.595 1.00 0.00 C ATOM 0 HA PRO A 18 9.050 -6.325 0.246 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.292 -4.703 0.494 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.442 -6.415 0.150 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.634 -4.081 -1.731 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.562 -5.567 -1.717 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.462 -5.139 -3.470 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.943 -6.743 -2.952 1.00 0.00 H new ATOM 291 N THR A 19 8.965 -3.865 1.210 1.00 0.00 N ATOM 292 CA THR A 19 8.343 -2.631 1.668 1.00 0.00 C ATOM 293 C THR A 19 8.573 -1.488 0.678 1.00 0.00 C ATOM 294 O THR A 19 7.631 -1.016 0.039 1.00 0.00 O ATOM 295 CB THR A 19 8.926 -2.243 3.025 1.00 0.00 C ATOM 296 OG1 THR A 19 8.984 -3.390 3.861 1.00 0.00 O ATOM 297 CG2 THR A 19 8.045 -1.182 3.673 1.00 0.00 C ATOM 0 H THR A 19 9.496 -4.366 1.922 1.00 0.00 H new ATOM 0 HA THR A 19 7.270 -2.803 1.750 1.00 0.00 H new ATOM 0 HB THR A 19 9.931 -1.844 2.888 1.00 0.00 H new ATOM 0 HG1 THR A 19 9.360 -3.142 4.731 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.461 -0.905 4.642 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.003 -0.302 3.031 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.039 -1.579 3.810 1.00 0.00 H new ATOM 305 N GLU A 20 9.815 -1.042 0.570 1.00 0.00 N ATOM 306 CA GLU A 20 10.156 0.066 -0.325 1.00 0.00 C ATOM 307 C GLU A 20 9.481 -0.082 -1.694 1.00 0.00 C ATOM 308 O GLU A 20 8.617 0.714 -2.052 1.00 0.00 O ATOM 309 CB GLU A 20 11.692 0.152 -0.508 1.00 0.00 C ATOM 310 CG GLU A 20 12.330 -1.229 -0.268 1.00 0.00 C ATOM 311 CD GLU A 20 12.529 -1.482 1.226 1.00 0.00 C ATOM 312 OE1 GLU A 20 12.269 -0.580 2.004 1.00 0.00 O ATOM 313 OE2 GLU A 20 12.938 -2.579 1.569 1.00 0.00 O ATOM 0 H GLU A 20 10.606 -1.426 1.087 1.00 0.00 H new ATOM 0 HA GLU A 20 9.790 0.984 0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.928 0.501 -1.514 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.109 0.880 0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.695 -2.007 -0.692 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.289 -1.286 -0.782 1.00 0.00 H new ATOM 320 N LYS A 21 9.900 -1.080 -2.460 1.00 0.00 N ATOM 321 CA LYS A 21 9.352 -1.285 -3.803 1.00 0.00 C ATOM 322 C LYS A 21 7.833 -1.395 -3.777 1.00 0.00 C ATOM 323 O LYS A 21 7.137 -0.714 -4.522 1.00 0.00 O ATOM 324 CB LYS A 21 9.946 -2.579 -4.401 1.00 0.00 C ATOM 325 CG LYS A 21 10.492 -2.321 -5.811 1.00 0.00 C ATOM 326 CD LYS A 21 11.202 -3.572 -6.344 1.00 0.00 C ATOM 327 CE LYS A 21 12.439 -3.885 -5.499 1.00 0.00 C ATOM 328 NZ LYS A 21 13.359 -4.758 -6.281 1.00 0.00 N ATOM 0 H LYS A 21 10.611 -1.757 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 21 9.619 -0.423 -4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.744 -2.950 -3.758 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.180 -3.354 -4.438 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.676 -2.045 -6.479 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.186 -1.481 -5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.518 -4.421 -6.327 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.493 -3.418 -7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.946 -2.962 -5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.146 -4.382 -4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.202 -4.974 -5.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.872 -5.643 -6.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.647 -4.267 -7.152 1.00 0.00 H new ATOM 342 N CYS A 22 7.341 -2.264 -2.927 1.00 0.00 N ATOM 343 CA CYS A 22 5.916 -2.487 -2.803 1.00 0.00 C ATOM 344 C CYS A 22 5.150 -1.168 -2.740 1.00 0.00 C ATOM 345 O CYS A 22 4.367 -0.851 -3.638 1.00 0.00 O ATOM 346 CB CYS A 22 5.668 -3.307 -1.546 1.00 0.00 C ATOM 347 SG CYS A 22 3.890 -3.590 -1.315 1.00 0.00 S ATOM 0 H CYS A 22 7.912 -2.835 -2.304 1.00 0.00 H new ATOM 0 HA CYS A 22 5.557 -3.025 -3.681 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.188 -4.262 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.076 -2.787 -0.679 1.00 0.00 H new ATOM 352 N ASN A 23 5.379 -0.399 -1.679 1.00 0.00 N ATOM 353 CA ASN A 23 4.697 0.873 -1.524 1.00 0.00 C ATOM 354 C ASN A 23 5.055 1.809 -2.662 1.00 0.00 C ATOM 355 O ASN A 23 4.185 2.437 -3.243 1.00 0.00 O ATOM 356 CB ASN A 23 5.089 1.522 -0.194 1.00 0.00 C ATOM 357 CG ASN A 23 6.559 1.904 -0.213 1.00 0.00 C ATOM 358 OD1 ASN A 23 6.947 2.906 -0.934 1.00 0.00 O flip ATOM 359 ND2 ASN A 23 7.376 1.274 0.454 1.00 0.00 N flip ATOM 0 H ASN A 23 6.024 -0.634 -0.925 1.00 0.00 H new ATOM 0 HA ASN A 23 3.623 0.689 -1.537 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.478 2.407 -0.018 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.895 0.832 0.627 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.070 0.484 1.022 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.360 1.541 0.440 1.00 0.00 H new ATOM 366 N LYS A 24 6.334 1.883 -2.994 1.00 0.00 N ATOM 367 CA LYS A 24 6.765 2.753 -4.076 1.00 0.00 C ATOM 368 C LYS A 24 5.931 2.489 -5.311 1.00 0.00 C ATOM 369 O LYS A 24 5.603 3.411 -6.054 1.00 0.00 O ATOM 370 CB LYS A 24 8.242 2.505 -4.393 1.00 0.00 C ATOM 371 CG LYS A 24 9.134 3.280 -3.427 1.00 0.00 C ATOM 372 CD LYS A 24 10.607 2.977 -3.729 1.00 0.00 C ATOM 373 CE LYS A 24 11.497 3.720 -2.729 1.00 0.00 C ATOM 374 NZ LYS A 24 12.931 3.418 -3.010 1.00 0.00 N ATOM 0 H LYS A 24 7.082 1.360 -2.538 1.00 0.00 H new ATOM 0 HA LYS A 24 6.635 3.790 -3.767 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.461 1.439 -4.324 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.456 2.809 -5.418 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.946 4.349 -3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.899 3.004 -2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.789 1.904 -3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.851 3.283 -4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.321 4.793 -2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.245 3.421 -1.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.532 3.924 -2.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.094 2.395 -2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.168 3.724 -3.975 1.00 0.00 H new ATOM 388 N THR A 25 5.596 1.227 -5.523 1.00 0.00 N ATOM 389 CA THR A 25 4.802 0.843 -6.673 1.00 0.00 C ATOM 390 C THR A 25 3.414 1.463 -6.589 1.00 0.00 C ATOM 391 O THR A 25 2.864 1.939 -7.582 1.00 0.00 O ATOM 392 CB THR A 25 4.689 -0.683 -6.765 1.00 0.00 C ATOM 393 OG1 THR A 25 5.976 -1.263 -6.608 1.00 0.00 O ATOM 394 CG2 THR A 25 4.117 -1.073 -8.131 1.00 0.00 C ATOM 0 H THR A 25 5.862 0.454 -4.913 1.00 0.00 H new ATOM 0 HA THR A 25 5.300 1.211 -7.570 1.00 0.00 H new ATOM 0 HB THR A 25 4.028 -1.046 -5.978 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.195 -1.320 -5.654 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.037 -2.158 -8.196 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.129 -0.628 -8.252 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.777 -0.710 -8.919 1.00 0.00 H new ATOM 402 N CYS A 26 2.849 1.448 -5.396 1.00 0.00 N ATOM 403 CA CYS A 26 1.525 2.023 -5.188 1.00 0.00 C ATOM 404 C CYS A 26 1.603 3.553 -5.240 1.00 0.00 C ATOM 405 O CYS A 26 0.688 4.222 -5.706 1.00 0.00 O ATOM 406 CB CYS A 26 0.984 1.558 -3.829 1.00 0.00 C ATOM 407 SG CYS A 26 -0.603 2.369 -3.445 1.00 0.00 S ATOM 0 H CYS A 26 3.278 1.049 -4.561 1.00 0.00 H new ATOM 0 HA CYS A 26 0.851 1.688 -5.976 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.851 0.476 -3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.710 1.784 -3.048 1.00 0.00 H new ATOM 412 N ILE A 27 2.706 4.098 -4.749 1.00 0.00 N ATOM 413 CA ILE A 27 2.903 5.540 -4.721 1.00 0.00 C ATOM 414 C ILE A 27 3.010 6.096 -6.121 1.00 0.00 C ATOM 415 O ILE A 27 2.375 7.100 -6.458 1.00 0.00 O ATOM 416 CB ILE A 27 4.181 5.858 -3.946 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.125 5.157 -2.555 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.322 7.382 -3.814 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.806 6.139 -1.422 1.00 0.00 C ATOM 0 H ILE A 27 3.482 3.560 -4.363 1.00 0.00 H new ATOM 0 HA ILE A 27 2.044 6.001 -4.233 1.00 0.00 H new ATOM 0 HB ILE A 27 5.057 5.483 -4.475 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.369 4.372 -2.576 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.081 4.673 -2.355 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.232 7.617 -3.262 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.374 7.830 -4.806 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.460 7.782 -3.280 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.778 5.603 -0.473 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.576 6.910 -1.381 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.837 6.603 -1.605 1.00 0.00 H new ATOM 431 N GLU A 28 3.831 5.448 -6.936 1.00 0.00 N ATOM 432 CA GLU A 28 4.023 5.897 -8.296 1.00 0.00 C ATOM 433 C GLU A 28 2.766 5.642 -9.119 1.00 0.00 C ATOM 434 O GLU A 28 2.485 6.352 -10.085 1.00 0.00 O ATOM 435 CB GLU A 28 5.231 5.201 -8.933 1.00 0.00 C ATOM 436 CG GLU A 28 5.000 3.690 -8.990 1.00 0.00 C ATOM 437 CD GLU A 28 4.088 3.330 -10.162 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.214 3.959 -11.200 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.276 2.436 -9.999 1.00 0.00 O ATOM 0 H GLU A 28 4.367 4.619 -6.677 1.00 0.00 H new ATOM 0 HA GLU A 28 4.218 6.969 -8.279 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.395 5.589 -9.938 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.130 5.417 -8.357 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.955 3.174 -9.093 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.553 3.349 -8.056 1.00 0.00 H new ATOM 446 N SER A 29 2.017 4.619 -8.727 1.00 0.00 N ATOM 447 CA SER A 29 0.791 4.266 -9.429 1.00 0.00 C ATOM 448 C SER A 29 -0.241 5.371 -9.264 1.00 0.00 C ATOM 449 O SER A 29 -1.359 5.268 -9.765 1.00 0.00 O ATOM 450 CB SER A 29 0.231 2.957 -8.874 1.00 0.00 C ATOM 451 OG SER A 29 1.084 1.888 -9.252 1.00 0.00 O ATOM 0 H SER A 29 2.236 4.022 -7.930 1.00 0.00 H new ATOM 0 HA SER A 29 1.016 4.141 -10.488 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.155 3.011 -7.788 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.776 2.787 -9.256 1.00 0.00 H new ATOM 0 HG SER A 29 2.008 2.104 -9.006 1.00 0.00 H new ATOM 457 N ASN A 30 0.154 6.428 -8.556 1.00 0.00 N ATOM 458 CA ASN A 30 -0.725 7.569 -8.315 1.00 0.00 C ATOM 459 C ASN A 30 -1.655 7.285 -7.140 1.00 0.00 C ATOM 460 O ASN A 30 -2.606 8.032 -6.905 1.00 0.00 O ATOM 461 CB ASN A 30 -1.554 7.882 -9.579 1.00 0.00 C ATOM 462 CG ASN A 30 -1.919 9.366 -9.632 1.00 0.00 C ATOM 463 OD1 ASN A 30 -2.022 9.959 -10.789 1.00 0.00 O flip ATOM 464 ND2 ASN A 30 -2.114 9.996 -8.594 1.00 0.00 N flip ATOM 0 H ASN A 30 1.080 6.517 -8.138 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.108 8.435 -8.073 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -0.986 7.610 -10.469 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.462 7.279 -9.583 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.033 9.529 -7.691 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.357 10.986 -8.636 1.00 0.00 H new ATOM 471 N PHE A 31 -1.385 6.202 -6.398 1.00 0.00 N ATOM 472 CA PHE A 31 -2.212 5.845 -5.257 1.00 0.00 C ATOM 473 C PHE A 31 -1.573 6.299 -3.950 1.00 0.00 C ATOM 474 O PHE A 31 -0.588 7.036 -3.948 1.00 0.00 O ATOM 475 CB PHE A 31 -2.420 4.334 -5.243 1.00 0.00 C ATOM 476 CG PHE A 31 -3.545 3.941 -6.176 1.00 0.00 C ATOM 477 CD1 PHE A 31 -4.835 4.415 -5.939 1.00 0.00 C ATOM 478 CD2 PHE A 31 -3.300 3.091 -7.263 1.00 0.00 C ATOM 479 CE1 PHE A 31 -5.886 4.042 -6.778 1.00 0.00 C ATOM 480 CE2 PHE A 31 -4.351 2.716 -8.104 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.647 3.189 -7.861 1.00 0.00 C ATOM 0 H PHE A 31 -0.605 5.568 -6.572 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.174 6.350 -5.349 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.500 3.832 -5.543 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.648 4.003 -4.230 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.021 5.073 -5.103 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.301 2.727 -7.450 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -6.883 4.412 -6.591 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -4.164 2.061 -8.942 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.460 2.896 -8.508 1.00 0.00 H new ATOM 491 N ALA A 32 -2.159 5.862 -2.837 1.00 0.00 N ATOM 492 CA ALA A 32 -1.648 6.249 -1.522 1.00 0.00 C ATOM 493 C ALA A 32 -0.313 5.568 -1.206 1.00 0.00 C ATOM 494 O ALA A 32 0.701 6.231 -0.973 1.00 0.00 O ATOM 495 CB ALA A 32 -2.674 5.899 -0.437 1.00 0.00 C ATOM 0 H ALA A 32 -2.975 5.250 -2.817 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.480 7.326 -1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.285 6.190 0.539 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.605 6.432 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.862 4.825 -0.447 1.00 0.00 H new ATOM 501 N GLY A 33 -0.333 4.244 -1.188 1.00 0.00 N ATOM 502 CA GLY A 33 0.855 3.463 -0.884 1.00 0.00 C ATOM 503 C GLY A 33 0.500 1.991 -0.751 1.00 0.00 C ATOM 504 O GLY A 33 -0.667 1.616 -0.849 1.00 0.00 O ATOM 0 H GLY A 33 -1.164 3.686 -1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.597 3.595 -1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.306 3.820 0.042 1.00 0.00 H new ATOM 508 N GLY A 34 1.507 1.154 -0.538 1.00 0.00 N ATOM 509 CA GLY A 34 1.279 -0.284 -0.405 1.00 0.00 C ATOM 510 C GLY A 34 2.095 -0.867 0.735 1.00 0.00 C ATOM 511 O GLY A 34 2.991 -0.219 1.266 1.00 0.00 O ATOM 0 H GLY A 34 2.482 1.440 -0.454 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.220 -0.472 -0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.542 -0.784 -1.337 1.00 0.00 H new ATOM 515 N LYS A 35 1.767 -2.090 1.122 1.00 0.00 N ATOM 516 CA LYS A 35 2.474 -2.742 2.215 1.00 0.00 C ATOM 517 C LYS A 35 2.293 -4.255 2.150 1.00 0.00 C ATOM 518 O LYS A 35 1.583 -4.769 1.284 1.00 0.00 O ATOM 519 CB LYS A 35 1.940 -2.199 3.547 1.00 0.00 C ATOM 520 CG LYS A 35 0.593 -2.867 3.894 1.00 0.00 C ATOM 521 CD LYS A 35 -0.259 -1.917 4.731 1.00 0.00 C ATOM 522 CE LYS A 35 0.486 -1.563 6.021 1.00 0.00 C ATOM 523 NZ LYS A 35 -0.427 -0.825 6.940 1.00 0.00 N ATOM 0 H LYS A 35 1.024 -2.647 0.701 1.00 0.00 H new ATOM 0 HA LYS A 35 3.540 -2.529 2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.663 -2.388 4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.812 -1.118 3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.063 -3.134 2.979 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.767 -3.792 4.443 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.476 -1.012 4.164 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.216 -2.383 4.967 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.849 -2.470 6.504 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.360 -0.952 5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.081 -0.586 7.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.752 0.048 6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.247 -1.422 7.168 1.00 0.00 H new ATOM 537 N CYS A 36 2.925 -4.960 3.086 1.00 0.00 N ATOM 538 CA CYS A 36 2.820 -6.417 3.154 1.00 0.00 C ATOM 539 C CYS A 36 1.934 -6.823 4.331 1.00 0.00 C ATOM 540 O CYS A 36 2.159 -6.394 5.462 1.00 0.00 O ATOM 541 CB CYS A 36 4.222 -7.035 3.296 1.00 0.00 C ATOM 542 SG CYS A 36 4.867 -7.445 1.650 1.00 0.00 S ATOM 0 H CYS A 36 3.515 -4.547 3.808 1.00 0.00 H new ATOM 0 HA CYS A 36 2.366 -6.788 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.891 -6.336 3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.176 -7.931 3.915 1.00 0.00 H new ATOM 547 N VAL A 37 0.930 -7.656 4.055 1.00 0.00 N ATOM 548 CA VAL A 37 0.013 -8.119 5.098 1.00 0.00 C ATOM 549 C VAL A 37 -0.207 -9.622 4.980 1.00 0.00 C ATOM 550 O VAL A 37 0.023 -10.214 3.927 1.00 0.00 O ATOM 551 CB VAL A 37 -1.332 -7.400 4.968 1.00 0.00 C ATOM 552 CG1 VAL A 37 -1.124 -5.886 5.083 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.958 -7.730 3.610 1.00 0.00 C ATOM 0 H VAL A 37 0.731 -8.022 3.124 1.00 0.00 H new ATOM 0 HA VAL A 37 0.454 -7.896 6.070 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.997 -7.732 5.766 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.084 -5.379 4.990 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.682 -5.652 6.052 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.457 -5.549 4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.916 -7.218 3.517 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.292 -7.401 2.813 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.113 -8.806 3.533 1.00 0.00 H new ATOM 563 N HIS A 38 -0.659 -10.235 6.069 1.00 0.00 N ATOM 564 CA HIS A 38 -0.916 -11.677 6.092 1.00 0.00 C ATOM 565 C HIS A 38 -2.415 -11.947 6.037 1.00 0.00 C ATOM 566 O HIS A 38 -3.222 -11.107 6.425 1.00 0.00 O ATOM 567 CB HIS A 38 -0.306 -12.306 7.358 1.00 0.00 C ATOM 568 CG HIS A 38 -0.360 -11.313 8.487 1.00 0.00 C ATOM 569 ND1 HIS A 38 -1.230 -10.290 8.763 1.00 0.00 N flip ATOM 570 CD2 HIS A 38 0.574 -11.301 9.512 1.00 0.00 C flip ATOM 571 CE1 HIS A 38 -0.849 -9.653 9.939 1.00 0.00 C flip ATOM 572 NE2 HIS A 38 0.243 -10.300 10.350 1.00 0.00 N flip ATOM 0 H HIS A 38 -0.856 -9.759 6.949 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.448 -12.130 5.217 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.853 -13.210 7.628 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.726 -12.602 7.169 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.414 -11.972 9.619 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.333 -8.814 10.417 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.763 -10.065 11.195 1.00 0.00 H new ATOM 580 N ILE A 39 -2.775 -13.124 5.538 1.00 0.00 N ATOM 581 CA ILE A 39 -4.182 -13.503 5.416 1.00 0.00 C ATOM 582 C ILE A 39 -4.541 -14.550 6.461 1.00 0.00 C ATOM 583 O ILE A 39 -3.870 -15.576 6.580 1.00 0.00 O ATOM 584 CB ILE A 39 -4.432 -14.079 4.025 1.00 0.00 C ATOM 585 CG1 ILE A 39 -3.907 -13.109 2.956 1.00 0.00 C ATOM 586 CG2 ILE A 39 -5.933 -14.302 3.829 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.478 -11.703 3.175 1.00 0.00 C ATOM 0 H ILE A 39 -2.117 -13.831 5.212 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.799 -12.618 5.571 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.908 -15.030 3.929 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.818 -13.075 2.992 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.182 -13.469 1.964 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.113 -14.713 2.836 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.299 -15.000 4.583 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.458 -13.352 3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.094 -11.031 2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.566 -11.739 3.115 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.181 -11.339 4.158 1.00 0.00 H new ATOM 599 N GLY A 40 -5.604 -14.288 7.213 1.00 0.00 N ATOM 600 CA GLY A 40 -6.047 -15.219 8.245 1.00 0.00 C ATOM 601 C GLY A 40 -4.861 -15.787 9.018 1.00 0.00 C ATOM 602 O GLY A 40 -4.423 -15.207 10.010 1.00 0.00 O ATOM 0 H GLY A 40 -6.172 -13.445 7.129 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.723 -14.710 8.932 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.610 -16.032 7.788 1.00 0.00 H new ATOM 606 N GLN A 41 -4.343 -16.927 8.557 1.00 0.00 N ATOM 607 CA GLN A 41 -3.204 -17.566 9.219 1.00 0.00 C ATOM 608 C GLN A 41 -2.271 -18.196 8.179 1.00 0.00 C ATOM 609 O GLN A 41 -1.500 -19.104 8.486 1.00 0.00 O ATOM 610 CB GLN A 41 -3.712 -18.638 10.195 1.00 0.00 C ATOM 611 CG GLN A 41 -2.623 -18.973 11.225 1.00 0.00 C ATOM 612 CD GLN A 41 -3.170 -19.939 12.268 1.00 0.00 C ATOM 613 OE1 GLN A 41 -4.383 -20.030 12.456 1.00 0.00 O ATOM 614 NE2 GLN A 41 -2.341 -20.671 12.961 1.00 0.00 N ATOM 0 H GLN A 41 -4.690 -17.423 7.736 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.644 -16.813 9.774 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.608 -18.282 10.704 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.993 -19.537 9.646 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -1.762 -19.415 10.725 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.276 -18.060 11.709 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.336 -20.593 12.802 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -2.698 -21.321 13.661 1.00 0.00 H new ATOM 623 N SER A 42 -2.339 -17.702 6.948 1.00 0.00 N ATOM 624 CA SER A 42 -1.487 -18.223 5.882 1.00 0.00 C ATOM 625 C SER A 42 -0.086 -17.653 6.003 1.00 0.00 C ATOM 626 O SER A 42 0.836 -18.082 5.311 1.00 0.00 O ATOM 627 CB SER A 42 -2.055 -17.836 4.520 1.00 0.00 C ATOM 628 OG SER A 42 -3.266 -18.546 4.290 1.00 0.00 O ATOM 0 H SER A 42 -2.967 -16.950 6.664 1.00 0.00 H new ATOM 0 HA SER A 42 -1.451 -19.309 5.974 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.238 -16.762 4.483 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.333 -18.064 3.735 1.00 0.00 H new ATOM 0 HG SER A 42 -3.631 -18.296 3.416 1.00 0.00 H new ATOM 634 N LEU A 43 0.062 -16.679 6.882 1.00 0.00 N ATOM 635 CA LEU A 43 1.349 -16.043 7.091 1.00 0.00 C ATOM 636 C LEU A 43 1.993 -15.687 5.741 1.00 0.00 C ATOM 637 O LEU A 43 3.212 -15.668 5.604 1.00 0.00 O ATOM 638 CB LEU A 43 2.258 -16.994 7.898 1.00 0.00 C ATOM 639 CG LEU A 43 3.119 -16.202 8.891 1.00 0.00 C ATOM 640 CD1 LEU A 43 3.988 -17.167 9.699 1.00 0.00 C ATOM 641 CD2 LEU A 43 4.015 -15.230 8.127 1.00 0.00 C ATOM 0 H LEU A 43 -0.692 -16.312 7.462 1.00 0.00 H new ATOM 0 HA LEU A 43 1.213 -15.118 7.652 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.648 -17.720 8.435 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.899 -17.556 7.219 1.00 0.00 H new ATOM 0 HG LEU A 43 2.471 -15.645 9.567 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.599 -16.603 10.404 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.349 -17.861 10.246 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.636 -17.726 9.024 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.626 -14.668 8.833 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.662 -15.787 7.450 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.397 -14.540 7.552 1.00 0.00 H new ATOM 653 N ASP A 44 1.159 -15.403 4.746 1.00 0.00 N ATOM 654 CA ASP A 44 1.652 -15.040 3.413 1.00 0.00 C ATOM 655 C ASP A 44 1.635 -13.524 3.249 1.00 0.00 C ATOM 656 O ASP A 44 0.583 -12.901 3.343 1.00 0.00 O ATOM 657 CB ASP A 44 0.780 -15.685 2.336 1.00 0.00 C ATOM 658 CG ASP A 44 1.354 -15.378 0.955 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.291 -14.601 0.884 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.849 -15.927 -0.009 1.00 0.00 O ATOM 0 H ASP A 44 0.143 -15.416 4.832 1.00 0.00 H new ATOM 0 HA ASP A 44 2.675 -15.402 3.305 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.734 -16.763 2.490 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.241 -15.309 2.408 1.00 0.00 H new ATOM 665 N PHE A 45 2.802 -12.933 3.004 1.00 0.00 N ATOM 666 CA PHE A 45 2.893 -11.488 2.846 1.00 0.00 C ATOM 667 C PHE A 45 2.567 -11.091 1.414 1.00 0.00 C ATOM 668 O PHE A 45 3.261 -11.477 0.476 1.00 0.00 O ATOM 669 CB PHE A 45 4.308 -11.020 3.197 1.00 0.00 C ATOM 670 CG PHE A 45 4.525 -11.129 4.692 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.804 -10.305 5.566 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.449 -12.051 5.205 1.00 0.00 C ATOM 673 CE1 PHE A 45 4.004 -10.401 6.948 1.00 0.00 C ATOM 674 CE2 PHE A 45 5.650 -12.147 6.588 1.00 0.00 C ATOM 675 CZ PHE A 45 4.927 -11.323 7.460 1.00 0.00 C ATOM 0 H PHE A 45 3.689 -13.429 2.912 1.00 0.00 H new ATOM 0 HA PHE A 45 2.174 -11.016 3.516 1.00 0.00 H new ATOM 0 HB2 PHE A 45 5.044 -11.626 2.668 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.451 -9.989 2.873 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.092 -9.594 5.173 1.00 0.00 H new ATOM 0 HD2 PHE A 45 6.006 -12.687 4.533 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.447 -9.765 7.620 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.363 -12.856 6.982 1.00 0.00 H new ATOM 0 HZ PHE A 45 5.081 -11.398 8.526 1.00 0.00 H new ATOM 685 N VAL A 46 1.497 -10.315 1.259 1.00 0.00 N ATOM 686 CA VAL A 46 1.054 -9.863 -0.058 1.00 0.00 C ATOM 687 C VAL A 46 1.218 -8.358 -0.187 1.00 0.00 C ATOM 688 O VAL A 46 0.875 -7.608 0.726 1.00 0.00 O ATOM 689 CB VAL A 46 -0.412 -10.237 -0.266 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.565 -11.755 -0.161 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.268 -9.560 0.804 1.00 0.00 C ATOM 0 H VAL A 46 0.919 -9.985 2.032 1.00 0.00 H new ATOM 0 HA VAL A 46 1.666 -10.350 -0.817 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.739 -9.905 -1.252 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.610 -12.026 -0.309 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.046 -12.236 -0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.240 -12.086 0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.314 -9.827 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.946 -9.891 1.791 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.155 -8.478 0.729 1.00 0.00 H new ATOM 701 N CYS A 47 1.733 -7.925 -1.335 1.00 0.00 N ATOM 702 CA CYS A 47 1.940 -6.505 -1.591 1.00 0.00 C ATOM 703 C CYS A 47 0.727 -5.943 -2.301 1.00 0.00 C ATOM 704 O CYS A 47 0.416 -6.343 -3.421 1.00 0.00 O ATOM 705 CB CYS A 47 3.172 -6.313 -2.476 1.00 0.00 C ATOM 706 SG CYS A 47 3.298 -4.576 -2.977 1.00 0.00 S ATOM 0 H CYS A 47 2.014 -8.537 -2.101 1.00 0.00 H new ATOM 0 HA CYS A 47 2.089 -5.987 -0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.070 -6.612 -1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.102 -6.952 -3.357 1.00 0.00 H new ATOM 711 N VAL A 48 0.029 -5.026 -1.636 1.00 0.00 N ATOM 712 CA VAL A 48 -1.175 -4.433 -2.210 1.00 0.00 C ATOM 713 C VAL A 48 -1.133 -2.919 -2.105 1.00 0.00 C ATOM 714 O VAL A 48 -0.529 -2.372 -1.189 1.00 0.00 O ATOM 715 CB VAL A 48 -2.405 -4.994 -1.487 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.501 -4.401 -0.079 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.666 -4.647 -2.271 1.00 0.00 C ATOM 0 H VAL A 48 0.273 -4.680 -0.708 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.232 -4.688 -3.268 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.309 -6.077 -1.414 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.378 -4.805 0.427 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.605 -4.658 0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.589 -3.317 -0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.538 -5.048 -1.754 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.758 -3.564 -2.352 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.605 -5.081 -3.269 1.00 0.00 H new ATOM 727 N CYS A 49 -1.781 -2.253 -3.058 1.00 0.00 N ATOM 728 CA CYS A 49 -1.823 -0.788 -3.081 1.00 0.00 C ATOM 729 C CYS A 49 -3.118 -0.322 -2.439 1.00 0.00 C ATOM 730 O CYS A 49 -4.043 -1.116 -2.273 1.00 0.00 O ATOM 731 CB CYS A 49 -1.760 -0.279 -4.526 1.00 0.00 C ATOM 732 SG CYS A 49 -2.047 1.492 -4.578 1.00 0.00 S ATOM 0 H CYS A 49 -2.284 -2.701 -3.824 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.968 -0.394 -2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.786 -0.509 -4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.506 -0.793 -5.132 1.00 0.00 H new ATOM 737 N PHE A 50 -3.183 0.958 -2.052 1.00 0.00 N ATOM 738 CA PHE A 50 -4.388 1.489 -1.399 1.00 0.00 C ATOM 739 C PHE A 50 -4.977 2.655 -2.199 1.00 0.00 C ATOM 740 O PHE A 50 -4.238 3.523 -2.653 1.00 0.00 O ATOM 741 CB PHE A 50 -4.043 1.975 0.020 1.00 0.00 C ATOM 742 CG PHE A 50 -4.030 0.799 0.965 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.228 0.360 1.540 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.830 0.144 1.256 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.225 -0.737 2.410 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.827 -0.954 2.124 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.024 -1.394 2.703 1.00 0.00 C ATOM 0 H PHE A 50 -2.431 1.635 -2.176 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.126 0.688 -1.349 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.070 2.467 0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.774 2.713 0.351 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.154 0.867 1.313 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.906 0.485 0.812 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.149 -1.076 2.855 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.901 -1.462 2.348 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.021 -2.239 3.375 1.00 0.00 H new ATOM 757 N PRO A 51 -6.279 2.709 -2.370 1.00 0.00 N ATOM 758 CA PRO A 51 -6.926 3.819 -3.128 1.00 0.00 C ATOM 759 C PRO A 51 -6.707 5.185 -2.478 1.00 0.00 C ATOM 760 O PRO A 51 -6.582 5.288 -1.260 1.00 0.00 O ATOM 761 CB PRO A 51 -8.415 3.450 -3.140 1.00 0.00 C ATOM 762 CG PRO A 51 -8.595 2.480 -2.022 1.00 0.00 C ATOM 763 CD PRO A 51 -7.274 1.741 -1.881 1.00 0.00 C ATOM 0 HA PRO A 51 -6.501 3.917 -4.127 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.039 4.332 -2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.702 3.007 -4.094 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.852 2.996 -1.097 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.408 1.786 -2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.082 1.458 -0.846 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.263 0.824 -2.470 1.00 0.00 H new