USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 344 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 Set 1.1: P 20 HIS : no HE2:sc= 1.09 K(o=2.3,f=-7.3!) USER MOD Set 1.2: P 38 LYS NZ :NH3+ 137:sc= 1.25 (180deg=0) USER MOD Single : P 10 THR OG1 : rot 170:sc= -0.238 USER MOD Single : P 11 SER OG : rot 180:sc= 0.00978 USER MOD Single : P 12 SER OG : rot 180:sc= 0 USER MOD Single : P 13 GLN : amide:sc= 0.645 X(o=0.64,f=0.45) USER MOD Single : P 19 GLN : amide:sc= -0.508 X(o=-0.51,f=-0.23) USER MOD Single : P 23 GLN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= -1.59 USER MOD Single : P 36 SER OG : rot -31:sc= 1.33 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 158 N THR P 10 -13.505 -5.770 1.385 1.00 0.00 N ATOM 159 CA THR P 10 -14.732 -6.428 0.919 1.00 0.00 C ATOM 160 C THR P 10 -15.485 -5.577 -0.082 1.00 0.00 C ATOM 161 O THR P 10 -15.216 -4.342 -0.150 1.00 0.00 O ATOM 162 CB THR P 10 -15.685 -6.897 2.123 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.341 -5.805 2.569 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.072 -7.262 3.455 1.00 0.00 C ATOM 0 HA THR P 10 -14.410 -7.334 0.406 1.00 0.00 H new ATOM 0 HB THR P 10 -16.192 -7.747 1.666 1.00 0.00 H new ATOM 0 HG1 THR P 10 -17.046 -6.079 3.192 1.00 0.00 H new ATOM 0 HG21 THR P 10 -15.859 -7.555 4.150 1.00 0.00 H new ATOM 0 HG22 THR P 10 -14.379 -8.093 3.321 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.535 -6.402 3.856 1.00 0.00 H new ATOM 172 N SER P 11 -16.358 -6.144 -0.840 1.00 0.00 N ATOM 173 CA SER P 11 -17.216 -5.419 -1.747 1.00 0.00 C ATOM 174 C SER P 11 -17.919 -4.243 -1.102 1.00 0.00 C ATOM 175 O SER P 11 -18.093 -3.204 -1.737 1.00 0.00 O ATOM 176 CB SER P 11 -18.282 -6.334 -2.388 1.00 0.00 C ATOM 177 OG SER P 11 -17.684 -7.561 -2.757 1.00 0.00 O ATOM 0 H SER P 11 -16.509 -7.153 -0.856 1.00 0.00 H new ATOM 0 HA SER P 11 -16.543 -5.037 -2.515 1.00 0.00 H new ATOM 0 HB2 SER P 11 -19.097 -6.510 -1.686 1.00 0.00 H new ATOM 0 HB3 SER P 11 -18.715 -5.850 -3.263 1.00 0.00 H new ATOM 0 HG SER P 11 -18.359 -8.145 -3.163 1.00 0.00 H new ATOM 183 N SER P 12 -18.376 -4.333 0.133 1.00 0.00 N ATOM 184 CA SER P 12 -19.066 -3.302 0.907 1.00 0.00 C ATOM 185 C SER P 12 -18.131 -2.129 1.443 1.00 0.00 C ATOM 186 O SER P 12 -18.609 -1.020 1.554 1.00 0.00 O ATOM 187 CB SER P 12 -19.609 -4.006 2.104 1.00 0.00 C ATOM 188 OG SER P 12 -20.510 -5.052 1.818 1.00 0.00 O ATOM 0 H SER P 12 -18.269 -5.194 0.669 1.00 0.00 H new ATOM 0 HA SER P 12 -19.805 -2.833 0.258 1.00 0.00 H new ATOM 0 HB2 SER P 12 -18.776 -4.410 2.679 1.00 0.00 H new ATOM 0 HB3 SER P 12 -20.111 -3.277 2.740 1.00 0.00 H new ATOM 0 HG SER P 12 -20.815 -5.459 2.656 1.00 0.00 H new ATOM 194 N GLN P 13 -16.886 -2.340 1.668 1.00 0.00 N ATOM 195 CA GLN P 13 -15.810 -1.386 1.898 1.00 0.00 C ATOM 196 C GLN P 13 -15.423 -0.687 0.689 1.00 0.00 C ATOM 197 O GLN P 13 -15.228 0.490 0.766 1.00 0.00 O ATOM 198 CB GLN P 13 -14.484 -2.068 2.406 1.00 0.00 C ATOM 199 CG GLN P 13 -14.945 -2.828 3.662 1.00 0.00 C ATOM 200 CD GLN P 13 -13.732 -3.355 4.459 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.001 -4.243 4.044 1.00 0.00 O ATOM 202 NE2 GLN P 13 -13.431 -2.703 5.573 1.00 0.00 N ATOM 0 H GLN P 13 -16.532 -3.296 1.704 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.223 -0.709 2.646 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.064 -2.741 1.658 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -13.715 -1.331 2.639 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.542 -2.169 4.293 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -15.586 -3.661 3.374 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -14.046 -1.963 5.913 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -12.585 -2.941 6.090 1.00 0.00 H new ATOM 211 N ILE P 14 -15.118 -1.317 -0.477 1.00 0.00 N ATOM 212 CA ILE P 14 -15.013 -0.569 -1.730 1.00 0.00 C ATOM 213 C ILE P 14 -16.293 0.178 -2.054 1.00 0.00 C ATOM 214 O ILE P 14 -16.331 1.299 -2.615 1.00 0.00 O ATOM 215 CB ILE P 14 -14.524 -1.546 -2.852 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.206 -2.258 -2.477 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.374 -0.860 -4.137 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.165 -3.565 -3.232 1.00 0.00 C ATOM 0 H ILE P 14 -14.946 -2.319 -0.562 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.270 0.223 -1.639 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.299 -2.306 -2.950 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -12.348 -1.638 -2.737 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -13.158 -2.434 -1.402 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.033 -1.570 -4.891 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.334 -0.441 -4.440 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.643 -0.057 -4.038 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.244 -4.096 -2.990 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.022 -4.176 -2.948 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.199 -3.368 -4.303 1.00 0.00 H new ATOM 230 N ALA P 15 -17.460 -0.378 -1.720 1.00 0.00 N ATOM 231 CA ALA P 15 -18.744 0.318 -1.938 1.00 0.00 C ATOM 232 C ALA P 15 -18.853 1.652 -1.197 1.00 0.00 C ATOM 233 O ALA P 15 -19.374 2.661 -1.732 1.00 0.00 O ATOM 234 CB ALA P 15 -19.880 -0.695 -1.578 1.00 0.00 C ATOM 0 H ALA P 15 -17.549 -1.303 -1.299 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.831 0.617 -2.982 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.850 -0.221 -1.725 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -19.803 -1.572 -2.221 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -19.779 -1.000 -0.536 1.00 0.00 H new ATOM 240 N GLU P 16 -18.398 1.730 0.050 1.00 0.00 N ATOM 241 CA GLU P 16 -18.301 2.932 0.840 1.00 0.00 C ATOM 242 C GLU P 16 -17.168 3.766 0.191 1.00 0.00 C ATOM 243 O GLU P 16 -17.470 4.949 0.140 1.00 0.00 O ATOM 244 CB GLU P 16 -17.786 2.546 2.240 1.00 0.00 C ATOM 245 CG GLU P 16 -18.609 2.188 3.480 1.00 0.00 C ATOM 246 CD GLU P 16 -19.914 2.995 3.763 1.00 0.00 C ATOM 247 OE1 GLU P 16 -20.549 3.382 2.830 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.328 3.261 4.862 1.00 0.00 O ATOM 0 H GLU P 16 -18.072 0.906 0.555 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.256 3.454 0.896 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.131 1.690 2.076 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.152 3.377 2.549 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.880 1.135 3.406 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -17.960 2.290 4.350 1.00 0.00 H new ATOM 255 N LEU P 17 -16.018 3.181 -0.235 1.00 0.00 N ATOM 256 CA LEU P 17 -14.909 4.002 -0.661 1.00 0.00 C ATOM 257 C LEU P 17 -15.275 4.818 -1.898 1.00 0.00 C ATOM 258 O LEU P 17 -15.026 6.032 -1.895 1.00 0.00 O ATOM 259 CB LEU P 17 -13.703 3.106 -1.016 1.00 0.00 C ATOM 260 CG LEU P 17 -12.948 2.713 0.232 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.107 1.416 0.236 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.105 3.870 0.632 1.00 0.00 C ATOM 0 H LEU P 17 -15.859 2.175 -0.284 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.660 4.677 0.158 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.048 2.212 -1.536 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -13.038 3.635 -1.698 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.733 2.457 0.944 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.635 1.291 1.211 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.754 0.562 0.034 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.338 1.479 -0.534 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.545 3.618 1.533 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.410 4.109 -0.173 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.741 4.733 0.830 1.00 0.00 H new ATOM 274 N GLU P 18 -15.980 4.195 -2.830 1.00 0.00 N ATOM 275 CA GLU P 18 -16.666 4.690 -4.023 1.00 0.00 C ATOM 276 C GLU P 18 -17.668 5.801 -3.750 1.00 0.00 C ATOM 277 O GLU P 18 -17.584 6.867 -4.322 1.00 0.00 O ATOM 278 CB GLU P 18 -17.233 3.535 -4.918 1.00 0.00 C ATOM 279 CG GLU P 18 -16.375 2.508 -5.578 1.00 0.00 C ATOM 280 CD GLU P 18 -15.702 2.915 -6.869 1.00 0.00 C ATOM 281 OE1 GLU P 18 -14.927 2.125 -7.477 1.00 0.00 O ATOM 282 OE2 GLU P 18 -15.894 4.047 -7.318 1.00 0.00 O ATOM 0 H GLU P 18 -16.103 3.185 -2.759 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.892 5.174 -4.618 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.945 2.989 -4.299 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.804 4.015 -5.713 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -15.602 2.205 -4.872 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -16.988 1.629 -5.776 1.00 0.00 H new ATOM 289 N GLN P 19 -18.597 5.548 -2.825 1.00 0.00 N ATOM 290 CA GLN P 19 -19.576 6.591 -2.465 1.00 0.00 C ATOM 291 C GLN P 19 -18.989 7.887 -1.881 1.00 0.00 C ATOM 292 O GLN P 19 -19.328 8.956 -2.410 1.00 0.00 O ATOM 293 CB GLN P 19 -20.526 6.012 -1.397 1.00 0.00 C ATOM 294 CG GLN P 19 -21.951 6.604 -1.483 1.00 0.00 C ATOM 295 CD GLN P 19 -22.608 6.630 -2.875 1.00 0.00 C ATOM 296 OE1 GLN P 19 -22.513 5.689 -3.696 1.00 0.00 O ATOM 297 NE2 GLN P 19 -23.204 7.709 -3.191 1.00 0.00 N ATOM 0 H GLN P 19 -18.697 4.665 -2.324 1.00 0.00 H new ATOM 0 HA GLN P 19 -20.062 6.862 -3.402 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.579 4.929 -1.512 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -20.115 6.207 -0.407 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -22.596 6.036 -0.813 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.918 7.625 -1.103 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -23.276 8.469 -2.515 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -23.610 7.814 -4.121 1.00 0.00 H new ATOM 306 N HIS P 20 -18.052 7.817 -0.928 1.00 0.00 N ATOM 307 CA HIS P 20 -17.468 9.012 -0.422 1.00 0.00 C ATOM 308 C HIS P 20 -16.429 9.610 -1.303 1.00 0.00 C ATOM 309 O HIS P 20 -16.319 10.820 -1.309 1.00 0.00 O ATOM 310 CB HIS P 20 -17.002 8.777 1.052 1.00 0.00 C ATOM 311 CG HIS P 20 -18.247 8.621 1.925 1.00 0.00 C ATOM 312 ND1 HIS P 20 -19.203 9.479 2.282 1.00 0.00 N ATOM 313 CD2 HIS P 20 -18.698 7.387 2.368 1.00 0.00 C ATOM 314 CE1 HIS P 20 -20.204 8.793 2.808 1.00 0.00 C ATOM 315 NE2 HIS P 20 -19.996 7.498 2.859 1.00 0.00 N ATOM 0 H HIS P 20 -17.704 6.952 -0.514 1.00 0.00 H new ATOM 0 HA HIS P 20 -18.237 9.784 -0.415 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.378 7.886 1.116 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.397 9.615 1.398 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -19.168 10.492 2.169 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -18.125 6.472 2.337 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -21.112 9.257 3.164 1.00 0.00 H new ATOM 323 N PHE P 21 -15.772 8.816 -2.123 1.00 0.00 N ATOM 324 CA PHE P 21 -14.990 9.292 -3.292 1.00 0.00 C ATOM 325 C PHE P 21 -15.853 10.111 -4.228 1.00 0.00 C ATOM 326 O PHE P 21 -15.339 11.115 -4.770 1.00 0.00 O ATOM 327 CB PHE P 21 -14.509 8.115 -4.107 1.00 0.00 C ATOM 328 CG PHE P 21 -14.289 8.308 -5.618 1.00 0.00 C ATOM 329 CD1 PHE P 21 -15.280 7.909 -6.522 1.00 0.00 C ATOM 330 CD2 PHE P 21 -13.132 8.935 -6.149 1.00 0.00 C ATOM 331 CE1 PHE P 21 -15.153 8.204 -7.886 1.00 0.00 C ATOM 332 CE2 PHE P 21 -13.074 9.254 -7.539 1.00 0.00 C ATOM 333 CZ PHE P 21 -14.021 8.842 -8.451 1.00 0.00 C ATOM 0 H PHE P 21 -15.753 7.802 -2.012 1.00 0.00 H new ATOM 0 HA PHE P 21 -14.164 9.885 -2.899 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -13.567 7.776 -3.676 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -15.228 7.306 -3.977 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -16.147 7.371 -6.167 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -12.298 9.170 -5.504 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -15.964 7.929 -8.544 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -12.245 9.849 -7.894 1.00 0.00 H new ATOM 0 HZ PHE P 21 -13.909 8.994 -9.514 1.00 0.00 H new ATOM 343 N LEU P 22 -17.184 9.898 -4.368 1.00 0.00 N ATOM 344 CA LEU P 22 -18.015 10.764 -5.259 1.00 0.00 C ATOM 345 C LEU P 22 -17.822 12.282 -4.859 1.00 0.00 C ATOM 346 O LEU P 22 -17.769 13.203 -5.692 1.00 0.00 O ATOM 347 CB LEU P 22 -19.517 10.406 -5.240 1.00 0.00 C ATOM 348 CG LEU P 22 -19.724 8.961 -5.668 1.00 0.00 C ATOM 349 CD1 LEU P 22 -21.165 8.655 -5.862 1.00 0.00 C ATOM 350 CD2 LEU P 22 -18.905 8.336 -6.901 1.00 0.00 C ATOM 0 H LEU P 22 -17.700 9.157 -3.893 1.00 0.00 H new ATOM 0 HA LEU P 22 -17.667 10.588 -6.277 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -19.920 10.557 -4.239 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -20.064 11.072 -5.908 1.00 0.00 H new ATOM 0 HG LEU P 22 -19.272 8.466 -4.808 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -21.278 7.615 -6.167 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -21.701 8.819 -4.927 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -21.575 9.306 -6.634 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -19.198 7.296 -7.043 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -19.124 8.901 -7.807 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -17.837 8.386 -6.691 1.00 0.00 H new ATOM 362 N GLN P 23 -17.700 12.487 -3.527 1.00 0.00 N ATOM 363 CA GLN P 23 -17.485 13.778 -2.827 1.00 0.00 C ATOM 364 C GLN P 23 -15.976 14.181 -2.853 1.00 0.00 C ATOM 365 O GLN P 23 -15.604 15.251 -2.398 1.00 0.00 O ATOM 366 CB GLN P 23 -17.929 13.730 -1.415 1.00 0.00 C ATOM 367 CG GLN P 23 -19.243 13.087 -1.106 1.00 0.00 C ATOM 368 CD GLN P 23 -20.530 13.781 -1.493 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.699 14.877 -1.128 1.00 0.00 O ATOM 370 NE2 GLN P 23 -21.461 13.171 -2.201 1.00 0.00 N ATOM 0 H GLN P 23 -17.752 11.708 -2.870 1.00 0.00 H new ATOM 0 HA GLN P 23 -18.083 14.517 -3.361 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -17.161 13.209 -0.843 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.964 14.754 -1.043 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -19.246 12.107 -1.584 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.276 12.917 -0.030 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -21.314 12.213 -2.520 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -22.328 13.657 -2.429 1.00 0.00 H new ATOM 379 N GLY P 24 -15.017 13.438 -3.251 1.00 0.00 N ATOM 380 CA GLY P 24 -13.564 13.799 -3.193 1.00 0.00 C ATOM 381 C GLY P 24 -12.699 12.789 -3.931 1.00 0.00 C ATOM 382 O GLY P 24 -12.527 11.641 -3.523 1.00 0.00 O ATOM 0 H GLY P 24 -15.177 12.513 -3.651 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -13.418 14.788 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -13.246 13.858 -2.152 1.00 0.00 H new ATOM 386 N ARG P 25 -12.099 13.137 -5.089 1.00 0.00 N ATOM 387 CA ARG P 25 -11.397 12.178 -5.999 1.00 0.00 C ATOM 388 C ARG P 25 -10.119 11.577 -5.362 1.00 0.00 C ATOM 389 O ARG P 25 -9.558 10.687 -5.973 1.00 0.00 O ATOM 390 CB ARG P 25 -11.163 12.813 -7.364 1.00 0.00 C ATOM 391 CG ARG P 25 -12.536 13.314 -8.020 1.00 0.00 C ATOM 392 CD ARG P 25 -13.754 12.347 -8.083 1.00 0.00 C ATOM 393 NE ARG P 25 -14.912 13.040 -8.748 1.00 0.00 N ATOM 394 CZ ARG P 25 -16.052 12.448 -9.182 1.00 0.00 C ATOM 395 NH1 ARG P 25 -16.282 11.143 -9.031 1.00 0.00 N ATOM 396 NH2 ARG P 25 -16.964 13.206 -9.774 1.00 0.00 N ATOM 0 H ARG P 25 -12.082 14.098 -5.431 1.00 0.00 H new ATOM 0 HA ARG P 25 -12.050 11.320 -6.157 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -10.478 13.655 -7.262 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.684 12.091 -8.025 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.853 14.203 -7.475 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -12.315 13.628 -9.040 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -13.489 11.447 -8.637 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -14.034 12.032 -7.078 1.00 0.00 H new ATOM 0 HE ARG P 25 -14.832 14.048 -8.885 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -15.587 10.552 -8.575 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -17.153 10.736 -9.372 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -16.798 14.205 -9.892 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -17.832 12.790 -10.111 1.00 0.00 H new ATOM 410 N TYR P 26 -9.609 12.158 -4.317 1.00 0.00 N ATOM 411 CA TYR P 26 -8.388 11.658 -3.637 1.00 0.00 C ATOM 412 C TYR P 26 -8.410 12.036 -2.143 1.00 0.00 C ATOM 413 O TYR P 26 -9.418 12.620 -1.722 1.00 0.00 O ATOM 414 CB TYR P 26 -7.132 11.831 -4.368 1.00 0.00 C ATOM 415 CG TYR P 26 -6.681 13.173 -5.078 1.00 0.00 C ATOM 416 CD1 TYR P 26 -5.322 13.585 -5.088 1.00 0.00 C ATOM 417 CD2 TYR P 26 -7.638 13.870 -5.852 1.00 0.00 C ATOM 418 CE1 TYR P 26 -4.852 14.731 -5.836 1.00 0.00 C ATOM 419 CE2 TYR P 26 -7.159 15.063 -6.510 1.00 0.00 C ATOM 420 CZ TYR P 26 -5.792 15.478 -6.465 1.00 0.00 C ATOM 421 OH TYR P 26 -5.357 16.523 -7.286 1.00 0.00 O ATOM 0 H TYR P 26 -10.007 12.994 -3.890 1.00 0.00 H new ATOM 0 HA TYR P 26 -8.421 10.569 -3.655 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -6.337 11.580 -3.665 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -7.126 11.064 -5.142 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -4.607 13.017 -4.511 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -8.660 13.532 -5.945 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -3.802 14.979 -5.891 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -7.865 15.668 -7.060 1.00 0.00 H new ATOM 0 HH TYR P 26 -6.133 16.977 -7.677 1.00 0.00 H new ATOM 431 N LEU P 27 -7.411 11.690 -1.321 1.00 0.00 N ATOM 432 CA LEU P 27 -7.496 11.834 0.144 1.00 0.00 C ATOM 433 C LEU P 27 -6.325 12.402 0.950 1.00 0.00 C ATOM 434 O LEU P 27 -5.199 12.579 0.495 1.00 0.00 O ATOM 435 CB LEU P 27 -8.190 10.631 0.761 1.00 0.00 C ATOM 436 CG LEU P 27 -7.422 9.279 0.894 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.048 9.480 1.451 1.00 0.00 C ATOM 438 CD2 LEU P 27 -8.274 8.318 1.652 1.00 0.00 C ATOM 0 H LEU P 27 -6.525 11.304 -1.647 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.122 12.720 0.248 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -8.516 10.920 1.760 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -9.089 10.438 0.176 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.243 8.839 -0.087 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -5.543 8.517 1.530 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -5.480 10.135 0.791 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -6.119 9.934 2.439 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -7.750 7.368 1.753 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -8.486 8.722 2.642 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.210 8.161 1.116 1.00 0.00 H new ATOM 450 N THR P 28 -6.592 12.629 2.244 1.00 0.00 N ATOM 451 CA THR P 28 -5.867 13.407 3.273 1.00 0.00 C ATOM 452 C THR P 28 -6.299 12.871 4.633 1.00 0.00 C ATOM 453 O THR P 28 -7.188 12.101 4.697 1.00 0.00 O ATOM 454 CB THR P 28 -6.419 14.881 3.249 1.00 0.00 C ATOM 455 OG1 THR P 28 -7.767 14.941 3.620 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.290 15.488 1.862 1.00 0.00 C ATOM 0 H THR P 28 -7.432 12.219 2.652 1.00 0.00 H new ATOM 0 HA THR P 28 -4.792 13.351 3.099 1.00 0.00 H new ATOM 0 HB THR P 28 -5.820 15.442 3.967 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.072 15.872 3.594 1.00 0.00 H new ATOM 0 HG21 THR P 28 -6.679 16.506 1.873 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.241 15.503 1.568 1.00 0.00 H new ATOM 0 HG23 THR P 28 -6.858 14.891 1.149 1.00 0.00 H new ATOM 464 N ALA P 29 -5.620 13.209 5.710 1.00 0.00 N ATOM 465 CA ALA P 29 -5.903 12.714 7.079 1.00 0.00 C ATOM 466 C ALA P 29 -7.296 12.807 7.631 1.00 0.00 C ATOM 467 O ALA P 29 -7.685 11.728 8.145 1.00 0.00 O ATOM 468 CB ALA P 29 -4.920 13.493 7.966 1.00 0.00 C ATOM 0 H ALA P 29 -4.830 13.853 5.676 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.786 11.631 7.053 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.053 13.194 9.006 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -3.898 13.276 7.654 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.110 14.562 7.868 1.00 0.00 H new ATOM 474 N PRO P 30 -8.077 13.924 7.491 1.00 0.00 N ATOM 475 CA PRO P 30 -9.556 13.899 7.828 1.00 0.00 C ATOM 476 C PRO P 30 -10.346 12.925 6.957 1.00 0.00 C ATOM 477 O PRO P 30 -11.267 12.285 7.422 1.00 0.00 O ATOM 478 CB PRO P 30 -9.972 15.285 7.585 1.00 0.00 C ATOM 479 CG PRO P 30 -9.020 15.866 6.595 1.00 0.00 C ATOM 480 CD PRO P 30 -7.776 15.112 6.797 1.00 0.00 C ATOM 0 HA PRO P 30 -9.741 13.556 8.846 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -10.992 15.319 7.203 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -9.960 15.858 8.512 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.390 15.756 5.576 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -8.871 16.932 6.766 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.313 14.882 5.837 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.060 15.709 7.362 1.00 0.00 H new ATOM 488 N ARG P 31 -10.080 12.756 5.650 1.00 0.00 N ATOM 489 CA ARG P 31 -10.707 11.869 4.719 1.00 0.00 C ATOM 490 C ARG P 31 -10.391 10.486 5.140 1.00 0.00 C ATOM 491 O ARG P 31 -11.282 9.671 5.506 1.00 0.00 O ATOM 492 CB ARG P 31 -10.219 12.146 3.270 1.00 0.00 C ATOM 493 CG ARG P 31 -10.972 13.112 2.478 1.00 0.00 C ATOM 494 CD ARG P 31 -11.011 14.522 3.086 1.00 0.00 C ATOM 495 NE ARG P 31 -11.815 15.500 2.322 1.00 0.00 N ATOM 496 CZ ARG P 31 -11.462 16.013 1.155 1.00 0.00 C ATOM 497 NH1 ARG P 31 -10.204 15.988 0.786 1.00 0.00 N ATOM 498 NH2 ARG P 31 -12.349 16.683 0.487 1.00 0.00 N ATOM 0 H ARG P 31 -9.345 13.301 5.199 1.00 0.00 H new ATOM 0 HA ARG P 31 -11.786 12.021 4.716 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.185 12.488 3.323 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.215 11.199 2.730 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.535 13.169 1.481 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.993 12.751 2.358 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -11.409 14.456 4.098 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -9.991 14.896 3.169 1.00 0.00 H new ATOM 0 HE ARG P 31 -12.704 15.800 2.723 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -9.501 15.574 1.398 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.928 16.383 -0.113 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -13.289 16.802 0.865 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -12.107 17.091 -0.416 1.00 0.00 H new ATOM 512 N LEU P 32 -9.095 10.126 5.136 1.00 0.00 N ATOM 513 CA LEU P 32 -8.514 8.899 5.426 1.00 0.00 C ATOM 514 C LEU P 32 -9.091 8.306 6.745 1.00 0.00 C ATOM 515 O LEU P 32 -9.431 7.161 6.814 1.00 0.00 O ATOM 516 CB LEU P 32 -6.978 9.154 5.387 1.00 0.00 C ATOM 517 CG LEU P 32 -6.159 7.859 5.617 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.650 7.390 4.294 1.00 0.00 C ATOM 519 CD2 LEU P 32 -4.983 8.296 6.526 1.00 0.00 C ATOM 0 H LEU P 32 -8.380 10.811 4.892 1.00 0.00 H new ATOM 0 HA LEU P 32 -8.746 8.115 4.705 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -6.708 9.585 4.423 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -6.715 9.888 6.149 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.734 7.050 6.068 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -5.069 6.478 4.430 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -6.491 7.189 3.631 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.017 8.161 3.854 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -4.349 7.435 6.740 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -4.396 9.062 6.019 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -5.375 8.699 7.460 1.00 0.00 H new ATOM 531 N ALA P 33 -9.168 9.117 7.792 1.00 0.00 N ATOM 532 CA ALA P 33 -9.779 8.877 9.051 1.00 0.00 C ATOM 533 C ALA P 33 -11.294 8.570 9.041 1.00 0.00 C ATOM 534 O ALA P 33 -11.634 7.459 9.487 1.00 0.00 O ATOM 535 CB ALA P 33 -9.378 9.966 9.999 1.00 0.00 C ATOM 0 H ALA P 33 -8.755 10.049 7.755 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.393 7.922 9.408 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -9.842 9.792 10.970 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.294 9.971 10.110 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -9.707 10.929 9.607 1.00 0.00 H new ATOM 541 N ASP P 34 -12.114 9.410 8.426 1.00 0.00 N ATOM 542 CA ASP P 34 -13.597 9.229 8.362 1.00 0.00 C ATOM 543 C ASP P 34 -14.075 8.015 7.585 1.00 0.00 C ATOM 544 O ASP P 34 -14.785 7.132 8.081 1.00 0.00 O ATOM 545 CB ASP P 34 -14.265 10.496 7.758 1.00 0.00 C ATOM 546 CG ASP P 34 -15.779 10.415 7.706 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.410 10.679 8.747 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.265 10.090 6.585 1.00 0.00 O ATOM 0 H ASP P 34 -11.788 10.249 7.947 1.00 0.00 H new ATOM 0 HA ASP P 34 -13.895 9.064 9.397 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.976 11.366 8.348 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -13.883 10.653 6.749 1.00 0.00 H new ATOM 553 N LEU P 35 -13.583 7.850 6.343 1.00 0.00 N ATOM 554 CA LEU P 35 -13.641 6.614 5.692 1.00 0.00 C ATOM 555 C LEU P 35 -12.972 5.449 6.452 1.00 0.00 C ATOM 556 O LEU P 35 -13.602 4.369 6.541 1.00 0.00 O ATOM 557 CB LEU P 35 -13.163 6.857 4.287 1.00 0.00 C ATOM 558 CG LEU P 35 -14.000 6.509 3.051 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.497 6.697 3.126 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.447 7.195 1.812 1.00 0.00 C ATOM 0 H LEU P 35 -13.144 8.593 5.800 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.664 6.239 5.661 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.934 7.920 4.217 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.220 6.321 4.183 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.890 5.426 2.996 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.948 6.409 2.176 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.902 6.075 3.924 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.722 7.743 3.332 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.057 6.933 0.948 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.466 8.275 1.955 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.421 6.869 1.643 1.00 0.00 H new ATOM 572 N SER P 36 -11.745 5.551 7.048 1.00 0.00 N ATOM 573 CA SER P 36 -11.196 4.399 7.768 1.00 0.00 C ATOM 574 C SER P 36 -12.217 3.794 8.811 1.00 0.00 C ATOM 575 O SER P 36 -12.545 2.598 8.718 1.00 0.00 O ATOM 576 CB SER P 36 -9.867 4.616 8.438 1.00 0.00 C ATOM 577 OG SER P 36 -9.884 5.439 9.530 1.00 0.00 O ATOM 0 H SER P 36 -11.156 6.383 7.038 1.00 0.00 H new ATOM 0 HA SER P 36 -11.017 3.684 6.965 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.471 3.647 8.742 1.00 0.00 H new ATOM 0 HB3 SER P 36 -9.174 5.029 7.705 1.00 0.00 H new ATOM 0 HG SER P 36 -10.591 6.109 9.424 1.00 0.00 H new ATOM 583 N ALA P 37 -12.716 4.656 9.628 1.00 0.00 N ATOM 584 CA ALA P 37 -13.570 4.316 10.686 1.00 0.00 C ATOM 585 C ALA P 37 -15.036 3.883 10.239 1.00 0.00 C ATOM 586 O ALA P 37 -15.647 3.103 10.971 1.00 0.00 O ATOM 587 CB ALA P 37 -13.625 5.509 11.638 1.00 0.00 C ATOM 0 H ALA P 37 -12.525 5.656 9.565 1.00 0.00 H new ATOM 0 HA ALA P 37 -13.161 3.430 11.172 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -14.283 5.276 12.475 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -12.624 5.722 12.012 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -14.007 6.381 11.107 1.00 0.00 H new ATOM 593 N LYS P 38 -15.615 4.373 9.178 1.00 0.00 N ATOM 594 CA LYS P 38 -16.874 3.915 8.558 1.00 0.00 C ATOM 595 C LYS P 38 -16.779 2.677 7.717 1.00 0.00 C ATOM 596 O LYS P 38 -17.655 1.800 7.796 1.00 0.00 O ATOM 597 CB LYS P 38 -17.649 5.124 7.878 1.00 0.00 C ATOM 598 CG LYS P 38 -19.207 5.084 8.273 1.00 0.00 C ATOM 599 CD LYS P 38 -20.054 6.164 7.574 1.00 0.00 C ATOM 600 CE LYS P 38 -19.827 6.068 6.011 1.00 0.00 C ATOM 601 NZ LYS P 38 -21.077 6.519 5.291 1.00 0.00 N ATOM 0 H LYS P 38 -15.208 5.159 8.672 1.00 0.00 H new ATOM 0 HA LYS P 38 -17.494 3.560 9.381 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.211 6.070 8.196 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -17.540 5.071 6.795 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.610 4.102 8.024 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -19.302 5.203 9.352 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -21.109 6.026 7.810 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -19.774 7.154 7.935 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -18.981 6.689 5.717 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -19.583 5.043 5.731 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -20.815 7.129 4.490 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -21.594 5.688 4.939 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -21.683 7.051 5.948 1.00 0.00 H new ATOM 615 N LEU P 39 -15.831 2.583 6.763 1.00 0.00 N ATOM 616 CA LEU P 39 -15.659 1.354 6.010 1.00 0.00 C ATOM 617 C LEU P 39 -15.227 0.123 6.902 1.00 0.00 C ATOM 618 O LEU P 39 -15.314 -1.015 6.494 1.00 0.00 O ATOM 619 CB LEU P 39 -14.419 1.469 4.974 1.00 0.00 C ATOM 620 CG LEU P 39 -14.362 2.460 3.807 1.00 0.00 C ATOM 621 CD1 LEU P 39 -15.332 3.599 3.986 1.00 0.00 C ATOM 622 CD2 LEU P 39 -12.918 2.882 3.648 1.00 0.00 C ATOM 0 H LEU P 39 -15.191 3.335 6.509 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.632 1.207 5.541 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.534 1.663 5.580 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -14.296 0.478 4.537 1.00 0.00 H new ATOM 0 HG LEU P 39 -14.690 1.995 2.877 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -15.258 4.277 3.136 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -16.347 3.206 4.049 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -15.094 4.139 4.903 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -12.835 3.590 2.824 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -12.573 3.354 4.568 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -12.304 2.006 3.437 1.00 0.00 H new ATOM 634 N ALA P 40 -14.652 0.433 8.056 1.00 0.00 N ATOM 635 CA ALA P 40 -14.247 -0.405 9.200 1.00 0.00 C ATOM 636 C ALA P 40 -12.896 -1.192 8.994 1.00 0.00 C ATOM 637 O ALA P 40 -12.800 -2.370 9.300 1.00 0.00 O ATOM 638 CB ALA P 40 -15.482 -1.301 9.595 1.00 0.00 C ATOM 0 H ALA P 40 -14.424 1.409 8.246 1.00 0.00 H new ATOM 0 HA ALA P 40 -13.988 0.236 10.042 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.216 -1.935 10.441 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.321 -0.663 9.870 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.764 -1.926 8.748 1.00 0.00 H new ATOM 644 N LEU P 41 -11.865 -0.468 8.591 1.00 0.00 N ATOM 645 CA LEU P 41 -10.502 -0.941 8.412 1.00 0.00 C ATOM 646 C LEU P 41 -9.387 0.075 8.764 1.00 0.00 C ATOM 647 O LEU P 41 -9.717 1.190 9.248 1.00 0.00 O ATOM 648 CB LEU P 41 -10.295 -1.493 6.980 1.00 0.00 C ATOM 649 CG LEU P 41 -10.875 -0.727 5.776 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.342 0.657 5.648 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.642 -1.435 4.453 1.00 0.00 C ATOM 0 H LEU P 41 -11.962 0.522 8.367 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.395 -1.740 9.146 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -9.221 -1.587 6.819 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -10.711 -2.500 6.956 1.00 0.00 H new ATOM 0 HG LEU P 41 -11.944 -0.686 5.987 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -10.791 1.141 4.781 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -10.585 1.225 6.546 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.260 0.620 5.523 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.074 -0.846 3.644 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.571 -1.551 4.286 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.114 -2.417 4.478 1.00 0.00 H new ATOM 663 N GLY P 42 -8.103 -0.241 8.545 1.00 0.00 N ATOM 664 CA GLY P 42 -6.943 0.610 8.744 1.00 0.00 C ATOM 665 C GLY P 42 -6.922 1.883 7.875 1.00 0.00 C ATOM 666 O GLY P 42 -7.122 1.750 6.682 1.00 0.00 O ATOM 0 H GLY P 42 -7.840 -1.164 8.200 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -6.899 0.902 9.793 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.044 0.030 8.537 1.00 0.00 H new ATOM 670 N THR P 43 -6.599 3.101 8.395 1.00 0.00 N ATOM 671 CA THR P 43 -6.344 4.359 7.714 1.00 0.00 C ATOM 672 C THR P 43 -5.475 4.116 6.511 1.00 0.00 C ATOM 673 O THR P 43 -5.848 4.471 5.399 1.00 0.00 O ATOM 674 CB THR P 43 -5.688 5.417 8.606 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.678 4.874 9.426 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.665 6.160 9.553 1.00 0.00 C ATOM 0 H THR P 43 -6.507 3.214 9.405 1.00 0.00 H new ATOM 0 HA THR P 43 -7.317 4.753 7.420 1.00 0.00 H new ATOM 0 HB THR P 43 -5.282 6.124 7.883 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.286 5.584 9.976 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.113 6.889 10.146 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.425 6.672 8.963 1.00 0.00 H new ATOM 0 HG23 THR P 43 -7.145 5.441 10.217 1.00 0.00 H new ATOM 684 N ALA P 44 -4.365 3.397 6.693 1.00 0.00 N ATOM 685 CA ALA P 44 -3.422 3.070 5.571 1.00 0.00 C ATOM 686 C ALA P 44 -4.129 2.494 4.342 1.00 0.00 C ATOM 687 O ALA P 44 -3.842 2.862 3.224 1.00 0.00 O ATOM 688 CB ALA P 44 -2.399 2.017 6.123 1.00 0.00 C ATOM 0 H ALA P 44 -4.080 3.021 7.597 1.00 0.00 H new ATOM 0 HA ALA P 44 -2.937 3.989 5.243 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.692 1.750 5.337 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -1.858 2.443 6.968 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -2.935 1.125 6.448 1.00 0.00 H new ATOM 694 N GLN P 45 -5.119 1.581 4.572 1.00 0.00 N ATOM 695 CA GLN P 45 -5.822 0.923 3.469 1.00 0.00 C ATOM 696 C GLN P 45 -6.631 1.916 2.588 1.00 0.00 C ATOM 697 O GLN P 45 -6.718 1.689 1.371 1.00 0.00 O ATOM 698 CB GLN P 45 -6.744 -0.135 3.994 1.00 0.00 C ATOM 699 CG GLN P 45 -6.150 -1.527 4.245 1.00 0.00 C ATOM 700 CD GLN P 45 -5.328 -1.680 5.457 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.140 -1.456 5.452 1.00 0.00 O ATOM 702 NE2 GLN P 45 -5.869 -2.010 6.620 1.00 0.00 N ATOM 0 H GLN P 45 -5.432 1.299 5.501 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.053 0.475 2.839 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.170 0.224 4.931 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.569 -0.243 3.290 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -6.969 -2.244 4.295 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -5.541 -1.799 3.383 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.868 -2.209 6.680 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -5.287 -2.065 7.456 1.00 0.00 H new ATOM 711 N VAL P 46 -7.190 2.975 3.174 1.00 0.00 N ATOM 712 CA VAL P 46 -7.959 3.986 2.397 1.00 0.00 C ATOM 713 C VAL P 46 -6.872 4.647 1.444 1.00 0.00 C ATOM 714 O VAL P 46 -7.088 4.766 0.234 1.00 0.00 O ATOM 715 CB VAL P 46 -8.689 5.011 3.334 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.870 5.663 2.557 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.254 4.369 4.638 1.00 0.00 C ATOM 0 H VAL P 46 -7.134 3.167 4.174 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.776 3.552 1.820 1.00 0.00 H new ATOM 0 HB VAL P 46 -7.942 5.747 3.630 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.381 6.376 3.203 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.486 6.180 1.678 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.571 4.889 2.245 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.745 5.135 5.238 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -9.975 3.594 4.379 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.437 3.929 5.210 1.00 0.00 H new ATOM 727 N LYS P 47 -5.730 5.153 1.960 1.00 0.00 N ATOM 728 CA LYS P 47 -4.620 5.696 1.153 1.00 0.00 C ATOM 729 C LYS P 47 -4.174 4.823 0.045 1.00 0.00 C ATOM 730 O LYS P 47 -4.109 5.308 -1.103 1.00 0.00 O ATOM 731 CB LYS P 47 -3.469 5.926 2.146 1.00 0.00 C ATOM 732 CG LYS P 47 -2.942 7.432 2.213 1.00 0.00 C ATOM 733 CD LYS P 47 -2.238 7.800 3.542 1.00 0.00 C ATOM 734 CE LYS P 47 -1.804 6.624 4.443 1.00 0.00 C ATOM 735 NZ LYS P 47 -0.878 7.121 5.497 1.00 0.00 N ATOM 0 H LYS P 47 -5.553 5.195 2.964 1.00 0.00 H new ATOM 0 HA LYS P 47 -4.955 6.605 0.654 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.799 5.625 3.141 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.637 5.275 1.876 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -2.248 7.599 1.389 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -3.785 8.107 2.062 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -1.354 8.393 3.307 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -2.908 8.440 4.116 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -2.678 6.161 4.901 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -1.313 5.856 3.845 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -0.586 6.329 6.104 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.039 7.543 5.051 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -1.362 7.839 6.074 1.00 0.00 H new ATOM 749 N ILE P 48 -3.942 3.544 0.281 1.00 0.00 N ATOM 750 CA ILE P 48 -3.526 2.591 -0.752 1.00 0.00 C ATOM 751 C ILE P 48 -4.630 2.430 -1.878 1.00 0.00 C ATOM 752 O ILE P 48 -4.290 2.338 -3.038 1.00 0.00 O ATOM 753 CB ILE P 48 -3.321 1.228 -0.056 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.082 1.284 0.806 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.157 0.147 -1.176 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.852 0.069 1.717 1.00 0.00 C ATOM 0 H ILE P 48 -4.036 3.125 1.206 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.615 2.950 -1.231 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.170 0.982 0.582 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -1.214 1.398 0.156 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.134 2.177 1.428 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -3.010 -0.831 -0.719 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.053 0.127 -1.796 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.294 0.392 -1.794 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.937 0.213 2.291 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.695 -0.039 2.399 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.761 -0.830 1.108 1.00 0.00 H new ATOM 768 N TRP P 49 -5.907 2.480 -1.485 1.00 0.00 N ATOM 769 CA TRP P 49 -7.008 2.462 -2.486 1.00 0.00 C ATOM 770 C TRP P 49 -6.906 3.574 -3.520 1.00 0.00 C ATOM 771 O TRP P 49 -6.883 3.321 -4.749 1.00 0.00 O ATOM 772 CB TRP P 49 -8.391 2.408 -1.785 1.00 0.00 C ATOM 773 CG TRP P 49 -9.608 2.371 -2.673 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.832 1.285 -3.363 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.599 3.319 -3.140 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.930 1.405 -4.206 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.496 2.696 -4.079 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.820 4.654 -2.855 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.659 3.284 -4.565 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.930 5.321 -3.396 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.834 4.656 -4.259 1.00 0.00 C ATOM 0 H TRP P 49 -6.211 2.532 -0.513 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.898 1.544 -3.063 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.412 1.526 -1.145 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.474 3.277 -1.133 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.230 0.392 -3.287 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.277 0.672 -4.824 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -10.134 5.186 -2.212 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.384 2.728 -5.141 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -12.097 6.359 -3.150 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.664 5.199 -4.687 1.00 0.00 H new ATOM 792 N PHE P 50 -6.843 4.811 -3.115 1.00 0.00 N ATOM 793 CA PHE P 50 -6.755 5.950 -3.901 1.00 0.00 C ATOM 794 C PHE P 50 -5.574 5.870 -4.856 1.00 0.00 C ATOM 795 O PHE P 50 -5.726 5.870 -6.047 1.00 0.00 O ATOM 796 CB PHE P 50 -6.921 7.303 -3.155 1.00 0.00 C ATOM 797 CG PHE P 50 -8.378 7.589 -2.683 1.00 0.00 C ATOM 798 CD1 PHE P 50 -9.299 8.210 -3.561 1.00 0.00 C ATOM 799 CD2 PHE P 50 -8.817 7.234 -1.444 1.00 0.00 C ATOM 800 CE1 PHE P 50 -10.551 8.625 -3.124 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.162 7.376 -1.091 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.969 8.244 -1.856 1.00 0.00 C ATOM 0 H PHE P 50 -6.855 5.039 -2.121 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.652 5.955 -4.521 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.260 7.312 -2.288 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.597 8.111 -3.811 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -9.022 8.365 -4.593 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.116 6.837 -0.724 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -11.184 9.230 -3.756 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.574 6.834 -0.252 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.904 8.609 -1.459 1.00 0.00 H new ATOM 812 N LYS P 51 -4.415 5.624 -4.226 1.00 0.00 N ATOM 813 CA LYS P 51 -3.115 5.449 -4.873 1.00 0.00 C ATOM 814 C LYS P 51 -3.173 4.397 -5.985 1.00 0.00 C ATOM 815 O LYS P 51 -2.833 4.629 -7.115 1.00 0.00 O ATOM 816 CB LYS P 51 -2.044 5.121 -3.782 1.00 0.00 C ATOM 817 CG LYS P 51 -1.446 6.399 -3.085 1.00 0.00 C ATOM 818 CD LYS P 51 -0.649 5.987 -1.841 1.00 0.00 C ATOM 819 CE LYS P 51 0.350 4.777 -2.045 1.00 0.00 C ATOM 820 NZ LYS P 51 1.611 4.900 -1.197 1.00 0.00 N ATOM 0 H LYS P 51 -4.361 5.539 -3.211 1.00 0.00 H new ATOM 0 HA LYS P 51 -2.826 6.377 -5.368 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.494 4.480 -3.024 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -1.233 4.553 -4.239 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -0.801 6.935 -3.781 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.249 7.081 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.082 6.850 -1.492 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -1.352 5.726 -1.050 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.159 3.846 -1.797 1.00 0.00 H new ATOM 0 HE3 LYS P 51 0.630 4.717 -3.097 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 2.228 4.081 -1.371 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 2.116 5.773 -1.450 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 1.351 4.930 -0.190 1.00 0.00 H new