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 Single : P 10 THR OG1 : rot 180:sc= -0.0506 USER MOD Single : P 11 SER OG : rot 180:sc= 0 USER MOD Single : P 12 SER OG : rot 180:sc= 0 USER MOD Single : P 13 GLN : amide:sc= 0.0497 X(o=0.05,f=0) USER MOD Single : P 19 GLN : amide:sc= -0.908 X(o=-0.91,f=-0.91) USER MOD Single : P 20 HIS :FLIP no HE2:sc= -1.53 F(o=-2.7,f=-1.5) USER MOD Single : P 23 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= -0.151 USER MOD Single : P 36 SER OG : rot -45:sc= 0.931 USER MOD Single : P 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 43 THR OG1 : rot 180:sc= 0.0262 USER MOD Single : P 45 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : P 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 LYS NZ :NH3+ -171:sc= -0.0589 (180deg=-0.142) USER MOD ----------------------------------------------------------------- ATOM 158 N THR P 10 -14.838 -4.814 -1.034 1.00 0.00 N ATOM 159 CA THR P 10 -16.216 -5.244 -1.462 1.00 0.00 C ATOM 160 C THR P 10 -16.851 -4.132 -2.263 1.00 0.00 C ATOM 161 O THR P 10 -16.368 -3.033 -2.273 1.00 0.00 O ATOM 162 CB THR P 10 -17.075 -5.641 -0.256 1.00 0.00 C ATOM 163 OG1 THR P 10 -17.230 -4.507 0.498 1.00 0.00 O ATOM 164 CG2 THR P 10 -16.402 -6.741 0.514 1.00 0.00 C ATOM 0 HA THR P 10 -16.140 -6.131 -2.091 1.00 0.00 H new ATOM 0 HB THR P 10 -18.049 -6.026 -0.556 1.00 0.00 H new ATOM 0 HG1 THR P 10 -17.777 -4.710 1.285 1.00 0.00 H new ATOM 0 HG21 THR P 10 -17.019 -7.017 1.369 1.00 0.00 H new ATOM 0 HG22 THR P 10 -16.269 -7.609 -0.132 1.00 0.00 H new ATOM 0 HG23 THR P 10 -15.429 -6.397 0.865 1.00 0.00 H new ATOM 172 N SER P 11 -17.992 -4.389 -2.921 1.00 0.00 N ATOM 173 CA SER P 11 -18.631 -3.308 -3.722 1.00 0.00 C ATOM 174 C SER P 11 -19.018 -2.165 -2.762 1.00 0.00 C ATOM 175 O SER P 11 -18.908 -0.957 -3.047 1.00 0.00 O ATOM 176 CB SER P 11 -19.989 -3.712 -4.291 1.00 0.00 C ATOM 177 OG SER P 11 -19.662 -4.674 -5.257 1.00 0.00 O ATOM 0 H SER P 11 -18.479 -5.285 -2.924 1.00 0.00 H new ATOM 0 HA SER P 11 -17.920 -3.059 -4.510 1.00 0.00 H new ATOM 0 HB2 SER P 11 -20.642 -4.122 -3.520 1.00 0.00 H new ATOM 0 HB3 SER P 11 -20.510 -2.861 -4.731 1.00 0.00 H new ATOM 0 HG SER P 11 -20.481 -5.001 -5.684 1.00 0.00 H new ATOM 183 N SER P 12 -19.391 -2.523 -1.531 1.00 0.00 N ATOM 184 CA SER P 12 -19.843 -1.529 -0.509 1.00 0.00 C ATOM 185 C SER P 12 -18.758 -0.580 -0.039 1.00 0.00 C ATOM 186 O SER P 12 -19.042 0.568 0.281 1.00 0.00 O ATOM 187 CB SER P 12 -20.508 -2.265 0.668 1.00 0.00 C ATOM 188 OG SER P 12 -21.522 -3.180 0.161 1.00 0.00 O ATOM 0 H SER P 12 -19.395 -3.488 -1.202 1.00 0.00 H new ATOM 0 HA SER P 12 -20.574 -0.884 -0.997 1.00 0.00 H new ATOM 0 HB2 SER P 12 -19.758 -2.815 1.236 1.00 0.00 H new ATOM 0 HB3 SER P 12 -20.961 -1.546 1.351 1.00 0.00 H new ATOM 0 HG SER P 12 -21.944 -3.649 0.911 1.00 0.00 H new ATOM 194 N GLN P 13 -17.523 -0.972 0.043 1.00 0.00 N ATOM 195 CA GLN P 13 -16.362 -0.194 0.460 1.00 0.00 C ATOM 196 C GLN P 13 -15.913 0.689 -0.678 1.00 0.00 C ATOM 197 O GLN P 13 -15.593 1.857 -0.490 1.00 0.00 O ATOM 198 CB GLN P 13 -15.221 -1.083 0.888 1.00 0.00 C ATOM 199 CG GLN P 13 -15.534 -1.911 2.087 1.00 0.00 C ATOM 200 CD GLN P 13 -14.372 -2.734 2.656 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.951 -3.785 2.246 1.00 0.00 O ATOM 202 NE2 GLN P 13 -13.807 -2.210 3.670 1.00 0.00 N ATOM 0 H GLN P 13 -17.263 -1.928 -0.199 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.654 0.414 1.316 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.953 -1.741 0.061 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.348 -0.465 1.100 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.906 -1.252 2.872 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.345 -2.593 1.832 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -14.143 -1.320 4.038 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -13.018 -2.680 4.114 1.00 0.00 H new ATOM 211 N ILE P 14 -15.950 0.177 -1.915 1.00 0.00 N ATOM 212 CA ILE P 14 -15.748 1.055 -3.116 1.00 0.00 C ATOM 213 C ILE P 14 -16.866 2.074 -3.210 1.00 0.00 C ATOM 214 O ILE P 14 -16.648 3.176 -3.648 1.00 0.00 O ATOM 215 CB ILE P 14 -15.590 0.251 -4.407 1.00 0.00 C ATOM 216 CG1 ILE P 14 -14.388 -0.667 -4.224 1.00 0.00 C ATOM 217 CG2 ILE P 14 -15.422 1.162 -5.683 1.00 0.00 C ATOM 218 CD1 ILE P 14 -14.112 -1.702 -5.331 1.00 0.00 C ATOM 0 H ILE P 14 -16.112 -0.808 -2.127 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.808 1.591 -2.986 1.00 0.00 H new ATOM 0 HB ILE P 14 -16.499 -0.324 -4.585 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.501 -0.043 -4.117 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -14.515 -1.204 -3.284 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -15.314 0.534 -6.567 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -16.300 1.798 -5.794 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -14.535 1.785 -5.571 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -13.229 -2.286 -5.071 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.970 -2.366 -5.430 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.941 -1.187 -6.276 1.00 0.00 H new ATOM 230 N ALA P 15 -18.054 1.721 -2.807 1.00 0.00 N ATOM 231 CA ALA P 15 -19.226 2.610 -2.748 1.00 0.00 C ATOM 232 C ALA P 15 -19.007 3.774 -1.851 1.00 0.00 C ATOM 233 O ALA P 15 -19.278 4.874 -2.277 1.00 0.00 O ATOM 234 CB ALA P 15 -20.563 1.888 -2.421 1.00 0.00 C ATOM 0 H ALA P 15 -18.262 0.773 -2.494 1.00 0.00 H new ATOM 0 HA ALA P 15 -19.335 2.985 -3.766 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -21.374 2.616 -2.397 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.769 1.140 -3.187 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.485 1.400 -1.449 1.00 0.00 H new ATOM 240 N GLU P 16 -18.537 3.591 -0.613 1.00 0.00 N ATOM 241 CA GLU P 16 -18.158 4.656 0.359 1.00 0.00 C ATOM 242 C GLU P 16 -17.018 5.455 -0.087 1.00 0.00 C ATOM 243 O GLU P 16 -17.023 6.644 -0.063 1.00 0.00 O ATOM 244 CB GLU P 16 -17.842 4.058 1.708 1.00 0.00 C ATOM 245 CG GLU P 16 -18.721 3.358 2.731 1.00 0.00 C ATOM 246 CD GLU P 16 -20.127 3.964 2.826 1.00 0.00 C ATOM 247 OE1 GLU P 16 -21.047 3.672 2.063 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.272 4.778 3.771 1.00 0.00 O ATOM 0 H GLU P 16 -18.399 2.656 -0.230 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.021 5.318 0.433 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.050 3.338 1.501 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.389 4.879 2.264 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.803 2.303 2.471 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -18.242 3.409 3.709 1.00 0.00 H new ATOM 255 N LEU P 17 -15.945 4.761 -0.427 1.00 0.00 N ATOM 256 CA LEU P 17 -14.725 5.415 -0.785 1.00 0.00 C ATOM 257 C LEU P 17 -15.003 6.404 -1.954 1.00 0.00 C ATOM 258 O LEU P 17 -14.536 7.522 -1.878 1.00 0.00 O ATOM 259 CB LEU P 17 -13.604 4.423 -1.206 1.00 0.00 C ATOM 260 CG LEU P 17 -13.070 3.674 0.051 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.310 2.408 -0.200 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.016 4.475 0.795 1.00 0.00 C ATOM 0 H LEU P 17 -15.907 3.742 -0.459 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.368 5.942 0.100 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -13.991 3.707 -1.931 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.791 4.962 -1.693 1.00 0.00 H new ATOM 0 HG LEU P 17 -14.007 3.496 0.580 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.991 1.980 0.751 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.950 1.696 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.435 2.624 -0.812 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.675 3.910 1.663 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.171 4.668 0.133 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.444 5.422 1.123 1.00 0.00 H new ATOM 274 N GLU P 18 -15.820 5.979 -2.954 1.00 0.00 N ATOM 275 CA GLU P 18 -16.299 6.932 -3.984 1.00 0.00 C ATOM 276 C GLU P 18 -17.272 7.960 -3.361 1.00 0.00 C ATOM 277 O GLU P 18 -16.931 9.151 -3.490 1.00 0.00 O ATOM 278 CB GLU P 18 -16.949 6.316 -5.212 1.00 0.00 C ATOM 279 CG GLU P 18 -15.898 5.653 -6.154 1.00 0.00 C ATOM 280 CD GLU P 18 -16.627 5.457 -7.492 1.00 0.00 C ATOM 281 OE1 GLU P 18 -17.776 4.926 -7.540 1.00 0.00 O ATOM 282 OE2 GLU P 18 -16.158 6.044 -8.496 1.00 0.00 O ATOM 0 H GLU P 18 -16.149 5.020 -3.066 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.387 7.408 -4.344 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.680 5.569 -4.900 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.493 7.085 -5.760 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -15.020 6.287 -6.273 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.552 4.701 -5.751 1.00 0.00 H new ATOM 289 N GLN P 19 -18.348 7.642 -2.630 1.00 0.00 N ATOM 290 CA GLN P 19 -19.159 8.645 -1.959 1.00 0.00 C ATOM 291 C GLN P 19 -18.391 9.777 -1.183 1.00 0.00 C ATOM 292 O GLN P 19 -18.733 10.986 -1.329 1.00 0.00 O ATOM 293 CB GLN P 19 -20.250 8.042 -1.064 1.00 0.00 C ATOM 294 CG GLN P 19 -21.484 8.822 -1.273 1.00 0.00 C ATOM 295 CD GLN P 19 -21.989 8.701 -2.696 1.00 0.00 C ATOM 296 OE1 GLN P 19 -21.849 7.673 -3.354 1.00 0.00 O ATOM 297 NE2 GLN P 19 -22.463 9.839 -3.112 1.00 0.00 N ATOM 0 H GLN P 19 -18.673 6.685 -2.492 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.622 9.147 -2.809 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.413 6.994 -1.314 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -19.948 8.077 -0.017 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -22.254 8.477 -0.583 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.295 9.870 -1.042 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -22.532 10.628 -2.469 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -22.765 9.942 -4.081 1.00 0.00 H new ATOM 306 N HIS P 20 -17.397 9.478 -0.384 1.00 0.00 N ATOM 307 CA HIS P 20 -16.560 10.395 0.229 1.00 0.00 C ATOM 308 C HIS P 20 -15.533 11.062 -0.701 1.00 0.00 C ATOM 309 O HIS P 20 -15.366 12.283 -0.655 1.00 0.00 O ATOM 310 CB HIS P 20 -16.029 9.692 1.455 1.00 0.00 C ATOM 311 CG HIS P 20 -17.169 9.526 2.427 1.00 0.00 C ATOM 312 ND1 HIS P 20 -17.857 8.367 2.632 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -17.696 10.484 3.334 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -18.862 8.681 3.607 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -18.661 9.941 4.069 1.00 0.00 N flip ATOM 0 H HIS P 20 -17.162 8.513 -0.150 1.00 0.00 H new ATOM 0 HA HIS P 20 -17.097 11.293 0.534 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -15.612 8.721 1.187 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -15.224 10.271 1.907 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -17.692 7.465 2.186 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -17.360 11.507 3.415 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -19.654 8.018 3.923 1.00 0.00 H new ATOM 323 N PHE P 21 -14.927 10.393 -1.649 1.00 0.00 N ATOM 324 CA PHE P 21 -14.162 11.023 -2.755 1.00 0.00 C ATOM 325 C PHE P 21 -14.967 12.140 -3.456 1.00 0.00 C ATOM 326 O PHE P 21 -14.370 13.101 -3.899 1.00 0.00 O ATOM 327 CB PHE P 21 -13.808 10.008 -3.726 1.00 0.00 C ATOM 328 CG PHE P 21 -13.585 10.488 -5.134 1.00 0.00 C ATOM 329 CD1 PHE P 21 -14.554 10.155 -6.091 1.00 0.00 C ATOM 330 CD2 PHE P 21 -12.370 11.036 -5.511 1.00 0.00 C ATOM 331 CE1 PHE P 21 -14.386 10.511 -7.447 1.00 0.00 C ATOM 332 CE2 PHE P 21 -12.125 11.366 -6.868 1.00 0.00 C ATOM 333 CZ PHE P 21 -13.128 11.072 -7.836 1.00 0.00 C ATOM 0 H PHE P 21 -14.937 9.374 -1.696 1.00 0.00 H new ATOM 0 HA PHE P 21 -13.268 11.477 -2.327 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -12.900 9.509 -3.386 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.598 9.257 -3.741 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -15.441 9.619 -5.787 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -11.606 11.213 -4.768 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -15.179 10.365 -8.166 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -11.196 11.831 -7.162 1.00 0.00 H new ATOM 0 HZ PHE P 21 -12.936 11.276 -8.879 1.00 0.00 H new ATOM 343 N LEU P 22 -16.281 12.027 -3.580 1.00 0.00 N ATOM 344 CA LEU P 22 -17.079 13.166 -4.107 1.00 0.00 C ATOM 345 C LEU P 22 -16.916 14.565 -3.388 1.00 0.00 C ATOM 346 O LEU P 22 -16.818 15.654 -3.938 1.00 0.00 O ATOM 347 CB LEU P 22 -18.605 12.845 -4.385 1.00 0.00 C ATOM 348 CG LEU P 22 -18.872 11.473 -4.990 1.00 0.00 C ATOM 349 CD1 LEU P 22 -20.335 11.247 -5.308 1.00 0.00 C ATOM 350 CD2 LEU P 22 -18.146 11.427 -6.319 1.00 0.00 C ATOM 0 H LEU P 22 -16.819 11.195 -3.337 1.00 0.00 H new ATOM 0 HA LEU P 22 -16.586 13.294 -5.071 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -19.155 12.926 -3.447 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -19.005 13.606 -5.055 1.00 0.00 H new ATOM 0 HG LEU P 22 -18.547 10.721 -4.271 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -20.465 10.253 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -20.923 11.328 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -20.672 11.997 -6.023 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -18.310 10.458 -6.790 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -18.526 12.215 -6.969 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -17.078 11.575 -6.156 1.00 0.00 H new ATOM 362 N GLN P 23 -16.655 14.438 -2.104 1.00 0.00 N ATOM 363 CA GLN P 23 -16.410 15.533 -1.192 1.00 0.00 C ATOM 364 C GLN P 23 -14.983 16.121 -1.353 1.00 0.00 C ATOM 365 O GLN P 23 -14.688 17.256 -1.000 1.00 0.00 O ATOM 366 CB GLN P 23 -16.642 15.103 0.234 1.00 0.00 C ATOM 367 CG GLN P 23 -17.920 14.303 0.422 1.00 0.00 C ATOM 368 CD GLN P 23 -19.094 14.960 -0.244 1.00 0.00 C ATOM 369 OE1 GLN P 23 -19.432 16.087 -0.016 1.00 0.00 O ATOM 370 NE2 GLN P 23 -19.811 14.182 -1.060 1.00 0.00 N ATOM 0 H GLN P 23 -16.606 13.527 -1.648 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.119 16.322 -1.443 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -15.795 14.504 0.568 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -16.678 15.987 0.871 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -17.785 13.301 0.014 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -18.124 14.189 1.487 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -19.512 13.225 -1.245 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -20.658 14.545 -1.498 1.00 0.00 H new ATOM 379 N GLY P 24 -14.063 15.377 -1.942 1.00 0.00 N ATOM 380 CA GLY P 24 -12.795 15.939 -2.361 1.00 0.00 C ATOM 381 C GLY P 24 -11.917 14.884 -3.107 1.00 0.00 C ATOM 382 O GLY P 24 -11.812 13.707 -2.663 1.00 0.00 O ATOM 0 H GLY P 24 -14.172 14.382 -2.140 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -12.973 16.793 -3.015 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.256 16.311 -1.490 1.00 0.00 H new ATOM 386 N ARG P 25 -11.350 15.329 -4.287 1.00 0.00 N ATOM 387 CA ARG P 25 -10.759 14.396 -5.292 1.00 0.00 C ATOM 388 C ARG P 25 -9.505 13.638 -4.744 1.00 0.00 C ATOM 389 O ARG P 25 -9.125 12.566 -5.264 1.00 0.00 O ATOM 390 CB ARG P 25 -10.483 15.105 -6.642 1.00 0.00 C ATOM 391 CG ARG P 25 -11.693 15.805 -7.216 1.00 0.00 C ATOM 392 CD ARG P 25 -11.226 16.478 -8.417 1.00 0.00 C ATOM 393 NE ARG P 25 -12.171 17.537 -8.798 1.00 0.00 N ATOM 394 CZ ARG P 25 -12.019 18.208 -9.990 1.00 0.00 C ATOM 395 NH1 ARG P 25 -11.025 17.891 -10.798 1.00 0.00 N ATOM 396 NH2 ARG P 25 -12.855 19.087 -10.432 1.00 0.00 N ATOM 0 H ARG P 25 -11.296 16.313 -4.551 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.508 13.629 -5.487 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -9.684 15.833 -6.504 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.123 14.370 -7.362 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.484 15.092 -7.449 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -12.107 16.518 -6.503 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -10.238 16.905 -8.244 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -11.124 15.760 -9.230 1.00 0.00 H new ATOM 0 HE ARG P 25 -12.943 17.776 -8.176 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -10.373 17.151 -10.538 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -10.909 18.386 -11.682 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -13.686 19.319 -9.888 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -12.684 19.549 -11.325 1.00 0.00 H new ATOM 410 N TYR P 26 -8.827 14.247 -3.800 1.00 0.00 N ATOM 411 CA TYR P 26 -7.504 13.855 -3.229 1.00 0.00 C ATOM 412 C TYR P 26 -7.538 13.559 -1.739 1.00 0.00 C ATOM 413 O TYR P 26 -8.347 14.235 -1.080 1.00 0.00 O ATOM 414 CB TYR P 26 -6.401 14.894 -3.528 1.00 0.00 C ATOM 415 CG TYR P 26 -6.343 15.209 -5.005 1.00 0.00 C ATOM 416 CD1 TYR P 26 -7.196 16.170 -5.610 1.00 0.00 C ATOM 417 CD2 TYR P 26 -5.499 14.401 -5.826 1.00 0.00 C ATOM 418 CE1 TYR P 26 -7.251 16.294 -6.984 1.00 0.00 C ATOM 419 CE2 TYR P 26 -5.490 14.559 -7.259 1.00 0.00 C ATOM 420 CZ TYR P 26 -6.383 15.530 -7.838 1.00 0.00 C ATOM 421 OH TYR P 26 -6.473 15.727 -9.222 1.00 0.00 O ATOM 0 H TYR P 26 -9.188 15.094 -3.361 1.00 0.00 H new ATOM 0 HA TYR P 26 -7.260 12.923 -3.738 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -6.594 15.807 -2.965 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -5.436 14.512 -3.195 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -7.807 16.809 -4.990 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -4.859 13.662 -5.367 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -7.960 16.978 -7.426 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -4.834 13.967 -7.880 1.00 0.00 H new ATOM 0 HH TYR P 26 -5.828 15.147 -9.678 1.00 0.00 H new ATOM 431 N LEU P 27 -6.788 12.586 -1.191 1.00 0.00 N ATOM 432 CA LEU P 27 -6.934 12.154 0.224 1.00 0.00 C ATOM 433 C LEU P 27 -6.324 13.219 1.124 1.00 0.00 C ATOM 434 O LEU P 27 -5.610 14.157 0.732 1.00 0.00 O ATOM 435 CB LEU P 27 -6.083 10.874 0.465 1.00 0.00 C ATOM 436 CG LEU P 27 -6.849 9.733 1.187 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.122 8.536 0.824 1.00 0.00 C ATOM 438 CD2 LEU P 27 -7.144 9.975 2.557 1.00 0.00 C ATOM 0 H LEU P 27 -6.069 12.077 -1.705 1.00 0.00 H new ATOM 0 HA LEU P 27 -7.991 11.985 0.432 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.722 10.504 -0.495 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -5.206 11.139 1.055 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.884 9.631 0.862 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -6.591 7.670 1.290 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.135 8.417 -0.259 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -5.091 8.618 1.167 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -7.680 9.120 2.970 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -6.216 10.123 3.109 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -7.763 10.868 2.644 1.00 0.00 H new ATOM 450 N THR P 28 -6.661 13.252 2.412 1.00 0.00 N ATOM 451 CA THR P 28 -5.831 13.976 3.431 1.00 0.00 C ATOM 452 C THR P 28 -5.918 13.211 4.735 1.00 0.00 C ATOM 453 O THR P 28 -6.734 12.315 4.887 1.00 0.00 O ATOM 454 CB THR P 28 -6.450 15.384 3.733 1.00 0.00 C ATOM 455 OG1 THR P 28 -7.771 15.333 3.807 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.278 16.404 2.569 1.00 0.00 C ATOM 0 H THR P 28 -7.491 12.797 2.793 1.00 0.00 H new ATOM 0 HA THR P 28 -4.813 14.066 3.052 1.00 0.00 H new ATOM 0 HB THR P 28 -5.939 15.676 4.650 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.123 16.228 3.998 1.00 0.00 H new ATOM 0 HG21 THR P 28 -6.730 17.355 2.849 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.217 16.552 2.369 1.00 0.00 H new ATOM 0 HG23 THR P 28 -6.766 16.020 1.673 1.00 0.00 H new ATOM 464 N ALA P 29 -5.056 13.472 5.777 1.00 0.00 N ATOM 465 CA ALA P 29 -5.061 12.645 6.987 1.00 0.00 C ATOM 466 C ALA P 29 -6.388 12.652 7.772 1.00 0.00 C ATOM 467 O ALA P 29 -6.831 11.519 8.191 1.00 0.00 O ATOM 468 CB ALA P 29 -3.815 13.059 7.816 1.00 0.00 C ATOM 0 H ALA P 29 -4.376 14.232 5.783 1.00 0.00 H new ATOM 0 HA ALA P 29 -4.992 11.592 6.713 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -3.774 12.468 8.731 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -2.913 12.883 7.230 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -3.882 14.117 8.070 1.00 0.00 H new ATOM 474 N PRO P 30 -7.184 13.787 7.813 1.00 0.00 N ATOM 475 CA PRO P 30 -8.552 13.752 8.347 1.00 0.00 C ATOM 476 C PRO P 30 -9.482 12.808 7.454 1.00 0.00 C ATOM 477 O PRO P 30 -10.294 12.137 8.085 1.00 0.00 O ATOM 478 CB PRO P 30 -9.052 15.147 8.476 1.00 0.00 C ATOM 479 CG PRO P 30 -7.969 15.968 7.743 1.00 0.00 C ATOM 480 CD PRO P 30 -6.703 15.195 7.739 1.00 0.00 C ATOM 0 HA PRO P 30 -8.568 13.310 9.343 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -10.033 15.269 8.016 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -9.150 15.447 9.519 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -8.284 16.181 6.722 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -7.823 16.928 8.239 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -6.119 15.377 6.837 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -6.068 15.452 8.587 1.00 0.00 H new ATOM 488 N ARG P 31 -9.455 12.801 6.141 1.00 0.00 N ATOM 489 CA ARG P 31 -10.247 11.914 5.212 1.00 0.00 C ATOM 490 C ARG P 31 -9.743 10.444 5.462 1.00 0.00 C ATOM 491 O ARG P 31 -10.563 9.638 5.744 1.00 0.00 O ATOM 492 CB ARG P 31 -9.934 12.247 3.768 1.00 0.00 C ATOM 493 CG ARG P 31 -10.715 13.325 3.082 1.00 0.00 C ATOM 494 CD ARG P 31 -11.027 14.573 3.934 1.00 0.00 C ATOM 495 NE ARG P 31 -11.816 15.553 3.172 1.00 0.00 N ATOM 496 CZ ARG P 31 -11.321 16.387 2.281 1.00 0.00 C ATOM 497 NH1 ARG P 31 -10.084 16.508 1.993 1.00 0.00 N ATOM 498 NH2 ARG P 31 -12.168 17.214 1.804 1.00 0.00 N ATOM 0 H ARG P 31 -8.852 13.442 5.625 1.00 0.00 H new ATOM 0 HA ARG P 31 -11.314 12.042 5.394 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -8.880 12.521 3.715 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.055 11.333 3.187 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.162 13.641 2.197 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.657 12.900 2.735 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -11.575 14.278 4.829 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -10.096 15.032 4.267 1.00 0.00 H new ATOM 0 HE ARG P 31 -12.820 15.589 3.346 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -9.391 15.931 2.469 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.788 17.182 1.287 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -13.138 17.190 2.120 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -11.875 17.899 1.107 1.00 0.00 H new ATOM 512 N LEU P 32 -8.458 10.148 5.460 1.00 0.00 N ATOM 513 CA LEU P 32 -7.930 8.805 5.713 1.00 0.00 C ATOM 514 C LEU P 32 -8.518 8.229 7.017 1.00 0.00 C ATOM 515 O LEU P 32 -8.936 7.036 7.074 1.00 0.00 O ATOM 516 CB LEU P 32 -6.367 8.930 5.786 1.00 0.00 C ATOM 517 CG LEU P 32 -5.620 7.589 5.626 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.377 7.518 4.185 1.00 0.00 C ATOM 519 CD2 LEU P 32 -4.229 7.650 6.212 1.00 0.00 C ATOM 0 H LEU P 32 -7.731 10.841 5.280 1.00 0.00 H new ATOM 0 HA LEU P 32 -8.211 8.116 4.917 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -6.031 9.616 5.008 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -6.093 9.374 6.743 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.186 6.781 6.089 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.846 6.596 3.951 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -6.329 7.533 3.654 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -4.775 8.372 3.875 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -3.736 6.687 6.080 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -3.654 8.425 5.705 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -4.292 7.882 7.275 1.00 0.00 H new ATOM 531 N ALA P 33 -8.623 9.090 7.973 1.00 0.00 N ATOM 532 CA ALA P 33 -9.320 8.786 9.232 1.00 0.00 C ATOM 533 C ALA P 33 -10.867 8.741 9.223 1.00 0.00 C ATOM 534 O ALA P 33 -11.404 7.760 9.730 1.00 0.00 O ATOM 535 CB ALA P 33 -8.945 9.858 10.278 1.00 0.00 C ATOM 0 H ALA P 33 -8.236 10.033 7.928 1.00 0.00 H new ATOM 0 HA ALA P 33 -8.990 7.770 9.447 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -9.455 9.644 11.217 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -7.867 9.847 10.440 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -9.247 10.841 9.916 1.00 0.00 H new ATOM 541 N ASP P 34 -11.546 9.713 8.633 1.00 0.00 N ATOM 542 CA ASP P 34 -12.991 9.814 8.599 1.00 0.00 C ATOM 543 C ASP P 34 -13.517 8.685 7.742 1.00 0.00 C ATOM 544 O ASP P 34 -14.502 8.035 8.083 1.00 0.00 O ATOM 545 CB ASP P 34 -13.451 11.154 8.068 1.00 0.00 C ATOM 546 CG ASP P 34 -14.951 11.307 7.885 1.00 0.00 C ATOM 547 OD1 ASP P 34 -15.740 10.955 8.850 1.00 0.00 O ATOM 548 OD2 ASP P 34 -15.301 11.787 6.783 1.00 0.00 O ATOM 0 H ASP P 34 -11.084 10.482 8.147 1.00 0.00 H new ATOM 0 HA ASP P 34 -13.383 9.736 9.613 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.105 11.932 8.748 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -12.966 11.330 7.108 1.00 0.00 H new ATOM 553 N LEU P 35 -12.892 8.377 6.578 1.00 0.00 N ATOM 554 CA LEU P 35 -13.202 7.125 5.844 1.00 0.00 C ATOM 555 C LEU P 35 -12.749 5.806 6.607 1.00 0.00 C ATOM 556 O LEU P 35 -13.494 4.851 6.573 1.00 0.00 O ATOM 557 CB LEU P 35 -12.624 7.165 4.430 1.00 0.00 C ATOM 558 CG LEU P 35 -13.614 7.072 3.148 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.009 7.452 3.428 1.00 0.00 C ATOM 560 CD2 LEU P 35 -12.942 8.008 2.079 1.00 0.00 C ATOM 0 H LEU P 35 -12.185 8.964 6.135 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.289 7.075 5.783 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.058 8.092 4.337 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -11.909 6.346 4.348 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.716 6.041 2.808 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.601 7.361 2.517 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.419 6.794 4.194 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.042 8.483 3.780 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -13.542 8.011 1.169 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -12.876 9.022 2.473 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -11.941 7.641 1.852 1.00 0.00 H new ATOM 572 N SER P 36 -11.687 5.714 7.410 1.00 0.00 N ATOM 573 CA SER P 36 -11.349 4.506 8.240 1.00 0.00 C ATOM 574 C SER P 36 -12.413 3.948 9.201 1.00 0.00 C ATOM 575 O SER P 36 -12.817 2.792 9.154 1.00 0.00 O ATOM 576 CB SER P 36 -9.952 4.542 8.921 1.00 0.00 C ATOM 577 OG SER P 36 -10.007 5.303 10.056 1.00 0.00 O ATOM 0 H SER P 36 -11.015 6.474 7.519 1.00 0.00 H new ATOM 0 HA SER P 36 -11.321 3.774 7.433 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.631 3.530 9.167 1.00 0.00 H new ATOM 0 HB3 SER P 36 -9.213 4.952 8.233 1.00 0.00 H new ATOM 0 HG SER P 36 -10.499 6.130 9.872 1.00 0.00 H new ATOM 583 N ALA P 37 -12.977 4.905 9.910 1.00 0.00 N ATOM 584 CA ALA P 37 -14.111 4.791 10.769 1.00 0.00 C ATOM 585 C ALA P 37 -15.451 4.401 10.063 1.00 0.00 C ATOM 586 O ALA P 37 -16.244 3.597 10.600 1.00 0.00 O ATOM 587 CB ALA P 37 -14.248 6.128 11.391 1.00 0.00 C ATOM 0 H ALA P 37 -12.614 5.858 9.890 1.00 0.00 H new ATOM 0 HA ALA P 37 -13.939 3.976 11.473 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.101 6.128 12.070 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -13.341 6.365 11.948 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -14.403 6.877 10.614 1.00 0.00 H new ATOM 593 N LYS P 38 -15.747 5.051 8.946 1.00 0.00 N ATOM 594 CA LYS P 38 -16.886 4.706 8.043 1.00 0.00 C ATOM 595 C LYS P 38 -16.726 3.297 7.304 1.00 0.00 C ATOM 596 O LYS P 38 -17.643 2.469 7.279 1.00 0.00 O ATOM 597 CB LYS P 38 -17.169 5.835 7.051 1.00 0.00 C ATOM 598 CG LYS P 38 -18.512 5.670 6.237 1.00 0.00 C ATOM 599 CD LYS P 38 -19.693 6.043 7.150 1.00 0.00 C ATOM 600 CE LYS P 38 -19.676 7.540 7.229 1.00 0.00 C ATOM 601 NZ LYS P 38 -20.820 8.113 7.953 1.00 0.00 N ATOM 0 H LYS P 38 -15.205 5.850 8.618 1.00 0.00 H new ATOM 0 HA LYS P 38 -17.754 4.593 8.692 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.202 6.779 7.594 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -16.339 5.901 6.348 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -18.500 6.310 5.355 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -18.616 4.644 5.885 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -20.636 5.682 6.740 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -19.583 5.596 8.138 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -18.754 7.858 7.717 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -19.658 7.947 6.218 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -20.739 9.150 7.966 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -21.704 7.841 7.477 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -20.828 7.754 8.929 1.00 0.00 H new ATOM 615 N LEU P 39 -15.562 3.136 6.569 1.00 0.00 N ATOM 616 CA LEU P 39 -15.300 1.935 5.714 1.00 0.00 C ATOM 617 C LEU P 39 -14.859 0.784 6.561 1.00 0.00 C ATOM 618 O LEU P 39 -14.677 -0.258 5.960 1.00 0.00 O ATOM 619 CB LEU P 39 -14.172 2.280 4.780 1.00 0.00 C ATOM 620 CG LEU P 39 -14.528 2.981 3.498 1.00 0.00 C ATOM 621 CD1 LEU P 39 -15.327 1.973 2.739 1.00 0.00 C ATOM 622 CD2 LEU P 39 -15.201 4.235 3.868 1.00 0.00 C ATOM 0 H LEU P 39 -14.806 3.821 6.559 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.207 1.662 5.175 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.465 2.908 5.322 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -13.650 1.357 4.526 1.00 0.00 H new ATOM 0 HG LEU P 39 -13.708 3.294 2.852 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -15.633 2.397 1.783 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -14.720 1.085 2.564 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -16.211 1.701 3.315 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -15.479 4.779 2.965 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -16.097 4.010 4.446 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -14.527 4.847 4.467 1.00 0.00 H new ATOM 634 N ALA P 40 -14.557 1.018 7.831 1.00 0.00 N ATOM 635 CA ALA P 40 -14.388 0.011 8.888 1.00 0.00 C ATOM 636 C ALA P 40 -13.147 -0.873 8.566 1.00 0.00 C ATOM 637 O ALA P 40 -13.198 -2.100 8.832 1.00 0.00 O ATOM 638 CB ALA P 40 -15.739 -0.697 8.988 1.00 0.00 C ATOM 0 H ALA P 40 -14.414 1.966 8.178 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.156 0.408 9.876 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.691 -1.466 9.759 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.511 0.028 9.246 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.980 -1.159 8.030 1.00 0.00 H new ATOM 644 N LEU P 41 -12.142 -0.233 7.967 1.00 0.00 N ATOM 645 CA LEU P 41 -10.817 -0.793 7.635 1.00 0.00 C ATOM 646 C LEU P 41 -9.789 0.275 7.973 1.00 0.00 C ATOM 647 O LEU P 41 -10.054 1.460 8.181 1.00 0.00 O ATOM 648 CB LEU P 41 -10.798 -1.336 6.182 1.00 0.00 C ATOM 649 CG LEU P 41 -11.077 -0.521 4.942 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.486 0.904 4.978 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.501 -1.235 3.744 1.00 0.00 C ATOM 0 H LEU P 41 -12.228 0.743 7.682 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.565 -1.674 8.225 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -9.807 -1.767 6.038 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -11.511 -2.161 6.163 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.161 -0.419 4.884 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -10.731 1.423 4.051 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -10.906 1.451 5.822 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.403 0.846 5.086 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -10.698 -0.653 2.844 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.425 -1.351 3.872 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -10.963 -2.218 3.649 1.00 0.00 H new ATOM 663 N GLY P 42 -8.561 -0.193 8.028 1.00 0.00 N ATOM 664 CA GLY P 42 -7.331 0.668 8.366 1.00 0.00 C ATOM 665 C GLY P 42 -7.107 1.835 7.397 1.00 0.00 C ATOM 666 O GLY P 42 -7.239 1.780 6.187 1.00 0.00 O ATOM 0 H GLY P 42 -8.333 -1.171 7.849 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.442 1.063 9.376 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.444 0.034 8.367 1.00 0.00 H new ATOM 670 N THR P 43 -6.545 2.906 7.967 1.00 0.00 N ATOM 671 CA THR P 43 -6.320 4.220 7.369 1.00 0.00 C ATOM 672 C THR P 43 -5.472 4.047 6.064 1.00 0.00 C ATOM 673 O THR P 43 -5.810 4.579 5.022 1.00 0.00 O ATOM 674 CB THR P 43 -5.572 5.087 8.345 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.592 4.415 9.070 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.458 5.771 9.418 1.00 0.00 C ATOM 0 H THR P 43 -6.212 2.871 8.930 1.00 0.00 H new ATOM 0 HA THR P 43 -7.274 4.688 7.127 1.00 0.00 H new ATOM 0 HB THR P 43 -5.137 5.825 7.671 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.149 5.041 9.680 1.00 0.00 H new ATOM 0 HG21 THR P 43 -5.832 6.374 10.076 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.193 6.410 8.929 1.00 0.00 H new ATOM 0 HG23 THR P 43 -6.972 5.010 10.004 1.00 0.00 H new ATOM 684 N ALA P 44 -4.398 3.255 6.118 1.00 0.00 N ATOM 685 CA ALA P 44 -3.583 3.054 4.998 1.00 0.00 C ATOM 686 C ALA P 44 -4.345 2.490 3.745 1.00 0.00 C ATOM 687 O ALA P 44 -4.027 2.912 2.609 1.00 0.00 O ATOM 688 CB ALA P 44 -2.564 1.965 5.431 1.00 0.00 C ATOM 0 H ALA P 44 -4.100 2.752 6.954 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.153 4.012 4.704 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.887 1.751 4.604 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -1.990 2.323 6.286 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.098 1.056 5.707 1.00 0.00 H new ATOM 694 N GLN P 45 -5.309 1.614 3.989 1.00 0.00 N ATOM 695 CA GLN P 45 -6.174 0.974 2.943 1.00 0.00 C ATOM 696 C GLN P 45 -7.026 2.016 2.183 1.00 0.00 C ATOM 697 O GLN P 45 -7.182 1.847 0.988 1.00 0.00 O ATOM 698 CB GLN P 45 -7.082 -0.140 3.582 1.00 0.00 C ATOM 699 CG GLN P 45 -6.406 -1.506 3.947 1.00 0.00 C ATOM 700 CD GLN P 45 -5.586 -1.514 5.179 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.455 -1.091 5.155 1.00 0.00 O ATOM 702 NE2 GLN P 45 -6.130 -1.977 6.338 1.00 0.00 N ATOM 0 H GLN P 45 -5.537 1.305 4.934 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.515 0.505 2.212 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.526 0.268 4.490 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.900 -0.344 2.891 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.187 -2.260 4.049 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -5.775 -1.811 3.112 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -7.086 -2.332 6.346 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -5.581 -1.969 7.198 1.00 0.00 H new ATOM 711 N VAL P 46 -7.318 3.150 2.768 1.00 0.00 N ATOM 712 CA VAL P 46 -7.883 4.300 2.064 1.00 0.00 C ATOM 713 C VAL P 46 -6.850 5.018 1.198 1.00 0.00 C ATOM 714 O VAL P 46 -7.056 5.191 0.008 1.00 0.00 O ATOM 715 CB VAL P 46 -8.450 5.333 3.085 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.278 6.464 2.414 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.381 4.712 4.183 1.00 0.00 C ATOM 0 H VAL P 46 -7.172 3.315 3.764 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.672 3.909 1.421 1.00 0.00 H new ATOM 0 HB VAL P 46 -7.543 5.726 3.544 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -9.644 7.149 3.178 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -8.648 7.008 1.711 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.124 6.029 1.882 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.731 5.499 4.851 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.236 4.233 3.706 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.824 3.971 4.756 1.00 0.00 H new ATOM 727 N LYS P 47 -5.584 5.284 1.624 1.00 0.00 N ATOM 728 CA LYS P 47 -4.514 5.754 0.733 1.00 0.00 C ATOM 729 C LYS P 47 -4.282 4.784 -0.362 1.00 0.00 C ATOM 730 O LYS P 47 -4.438 5.172 -1.548 1.00 0.00 O ATOM 731 CB LYS P 47 -3.168 5.787 1.490 1.00 0.00 C ATOM 732 CG LYS P 47 -2.830 7.150 1.910 1.00 0.00 C ATOM 733 CD LYS P 47 -1.980 7.102 3.103 1.00 0.00 C ATOM 734 CE LYS P 47 -1.701 8.490 3.420 1.00 0.00 C ATOM 735 NZ LYS P 47 -0.874 8.753 4.609 1.00 0.00 N ATOM 0 H LYS P 47 -5.289 5.175 2.594 1.00 0.00 H new ATOM 0 HA LYS P 47 -4.822 6.733 0.366 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.223 5.137 2.364 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.378 5.394 0.850 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -2.314 7.672 1.104 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -3.740 7.712 2.122 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -2.486 6.602 3.929 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -1.061 6.548 2.911 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -1.208 8.941 2.559 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.653 9.005 3.549 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -0.749 9.779 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -1.344 8.364 5.451 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 0.056 8.302 4.492 1.00 0.00 H new ATOM 749 N ILE P 48 -4.072 3.538 -0.022 1.00 0.00 N ATOM 750 CA ILE P 48 -3.785 2.566 -1.054 1.00 0.00 C ATOM 751 C ILE P 48 -4.894 2.375 -2.108 1.00 0.00 C ATOM 752 O ILE P 48 -4.610 2.164 -3.331 1.00 0.00 O ATOM 753 CB ILE P 48 -3.426 1.182 -0.441 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.078 1.343 0.397 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.225 0.095 -1.518 1.00 0.00 C ATOM 756 CD1 ILE P 48 -0.892 2.030 -0.289 1.00 0.00 C ATOM 0 H ILE P 48 -4.092 3.176 0.931 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.931 2.991 -1.581 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.255 0.863 0.190 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -2.311 1.902 1.303 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -1.756 0.349 0.709 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.976 -0.851 -1.038 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.143 -0.021 -2.094 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.413 0.388 -2.184 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.047 2.069 0.398 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -0.610 1.467 -1.179 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.174 3.043 -0.575 1.00 0.00 H new ATOM 768 N TRP P 49 -6.137 2.554 -1.673 1.00 0.00 N ATOM 769 CA TRP P 49 -7.322 2.589 -2.682 1.00 0.00 C ATOM 770 C TRP P 49 -7.407 3.885 -3.532 1.00 0.00 C ATOM 771 O TRP P 49 -7.583 3.737 -4.754 1.00 0.00 O ATOM 772 CB TRP P 49 -8.641 2.670 -1.882 1.00 0.00 C ATOM 773 CG TRP P 49 -9.825 2.891 -2.792 1.00 0.00 C ATOM 774 CD1 TRP P 49 -10.314 2.030 -3.759 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.487 4.176 -3.188 1.00 0.00 C ATOM 776 NE1 TRP P 49 -11.331 2.540 -4.535 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.552 3.848 -4.140 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.497 5.507 -2.761 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.547 4.772 -4.531 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.414 6.513 -3.238 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.379 6.133 -4.207 1.00 0.00 C ATOM 0 H TRP P 49 -6.398 2.676 -0.695 1.00 0.00 H new ATOM 0 HA TRP P 49 -7.172 1.711 -3.310 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.782 1.749 -1.316 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.580 3.483 -1.158 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.926 1.031 -3.895 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.833 2.042 -5.270 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.767 5.803 -2.022 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.422 4.440 -5.070 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.368 7.527 -2.868 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -12.982 6.884 -4.694 1.00 0.00 H new ATOM 792 N PHE P 50 -7.285 5.113 -2.986 1.00 0.00 N ATOM 793 CA PHE P 50 -7.179 6.302 -3.837 1.00 0.00 C ATOM 794 C PHE P 50 -6.020 6.186 -4.842 1.00 0.00 C ATOM 795 O PHE P 50 -6.134 6.474 -6.031 1.00 0.00 O ATOM 796 CB PHE P 50 -7.003 7.672 -3.127 1.00 0.00 C ATOM 797 CG PHE P 50 -8.291 8.270 -2.542 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.891 9.286 -3.235 1.00 0.00 C ATOM 799 CD2 PHE P 50 -8.822 7.954 -1.258 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.961 9.917 -2.738 1.00 0.00 C ATOM 801 CE2 PHE P 50 -9.857 8.700 -0.695 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.337 9.756 -1.407 1.00 0.00 C ATOM 0 H PHE P 50 -7.258 5.299 -1.983 1.00 0.00 H new ATOM 0 HA PHE P 50 -8.160 6.307 -4.312 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.276 7.557 -2.323 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.581 8.382 -3.839 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -8.496 9.582 -4.195 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.414 7.118 -0.709 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -10.543 10.562 -3.380 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.264 8.448 0.273 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.006 10.465 -0.942 1.00 0.00 H new ATOM 812 N LYS P 51 -4.858 5.722 -4.257 1.00 0.00 N ATOM 813 CA LYS P 51 -3.634 5.554 -4.978 1.00 0.00 C ATOM 814 C LYS P 51 -3.691 4.520 -6.056 1.00 0.00 C ATOM 815 O LYS P 51 -3.364 4.855 -7.192 1.00 0.00 O ATOM 816 CB LYS P 51 -2.516 5.157 -3.937 1.00 0.00 C ATOM 817 CG LYS P 51 -1.210 5.766 -4.465 1.00 0.00 C ATOM 818 CD LYS P 51 -0.047 4.846 -4.264 1.00 0.00 C ATOM 819 CE LYS P 51 0.278 4.714 -2.693 1.00 0.00 C ATOM 820 NZ LYS P 51 0.545 6.022 -1.960 1.00 0.00 N ATOM 0 H LYS P 51 -4.792 5.467 -3.272 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.422 6.497 -5.483 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.753 5.542 -2.945 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -2.433 4.074 -3.848 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.317 5.991 -5.526 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -1.018 6.711 -3.957 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.271 3.865 -4.682 1.00 0.00 H new ATOM 0 HD3 LYS P 51 0.826 5.227 -4.795 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.560 4.212 -2.209 1.00 0.00 H new ATOM 0 HE3 LYS P 51 1.148 4.068 -2.574 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 0.891 5.818 -1.001 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.262 6.570 -2.477 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 -0.335 6.573 -1.901 1.00 0.00 H new