USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 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 9 THR OG1 : rot 180:sc= 0 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : P 12 GLN : amide:sc= 0.715 K(o=0.71,f=-0.63) USER MOD Single : P 14 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : P 19 THR OG1 : rot 77:sc= 1.2 USER MOD Single : P 21 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : P 23 ASN : amide:sc= 0.419 K(o=0.42,f=-4.6!) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -179:sc= 0 (180deg=-0.00437) USER MOD Single : P 29 SER OG : rot -86:sc= 1.25 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -75:sc= 1.21 USER MOD Single : P 39 ASN : amide:sc= -0.0773 K(o=-0.077,f=-0.91) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 178 N THR P 9 -0.995 -10.424 3.096 1.00 0.00 N ATOM 179 CA THR P 9 -1.111 -11.603 2.218 1.00 0.00 C ATOM 180 C THR P 9 -0.412 -11.351 0.878 1.00 0.00 C ATOM 181 O THR P 9 -0.153 -10.199 0.519 1.00 0.00 O ATOM 182 CB THR P 9 -2.583 -12.022 2.045 1.00 0.00 C ATOM 183 OG1 THR P 9 -2.642 -13.279 1.408 1.00 0.00 O ATOM 184 CG2 THR P 9 -3.426 -11.045 1.222 1.00 0.00 C ATOM 0 HA THR P 9 -0.601 -12.441 2.692 1.00 0.00 H new ATOM 0 HB THR P 9 -3.000 -12.044 3.052 1.00 0.00 H new ATOM 0 HG1 THR P 9 -3.578 -13.547 1.299 1.00 0.00 H new ATOM 0 HG21 THR P 9 -4.448 -11.417 1.150 1.00 0.00 H new ATOM 0 HG22 THR P 9 -3.429 -10.069 1.707 1.00 0.00 H new ATOM 0 HG23 THR P 9 -3.003 -10.952 0.222 1.00 0.00 H new ATOM 192 N SER P 10 -0.103 -12.406 0.119 1.00 0.00 N ATOM 193 CA SER P 10 0.665 -12.335 -1.138 1.00 0.00 C ATOM 194 C SER P 10 0.083 -11.347 -2.156 1.00 0.00 C ATOM 195 O SER P 10 0.839 -10.620 -2.800 1.00 0.00 O ATOM 196 CB SER P 10 0.771 -13.728 -1.772 1.00 0.00 C ATOM 197 OG SER P 10 -0.514 -14.305 -1.958 1.00 0.00 O ATOM 0 H SER P 10 -0.383 -13.356 0.362 1.00 0.00 H new ATOM 0 HA SER P 10 1.654 -11.964 -0.870 1.00 0.00 H new ATOM 0 HB2 SER P 10 1.283 -13.656 -2.732 1.00 0.00 H new ATOM 0 HB3 SER P 10 1.375 -14.375 -1.136 1.00 0.00 H new ATOM 0 HG SER P 10 -0.419 -15.191 -2.365 1.00 0.00 H new ATOM 203 N GLN P 11 -1.247 -11.241 -2.239 1.00 0.00 N ATOM 204 CA GLN P 11 -1.946 -10.308 -3.133 1.00 0.00 C ATOM 205 C GLN P 11 -1.709 -8.833 -2.761 1.00 0.00 C ATOM 206 O GLN P 11 -1.540 -7.998 -3.648 1.00 0.00 O ATOM 207 CB GLN P 11 -3.448 -10.635 -3.155 1.00 0.00 C ATOM 208 CG GLN P 11 -3.722 -12.018 -3.773 1.00 0.00 C ATOM 209 CD GLN P 11 -5.210 -12.367 -3.879 1.00 0.00 C ATOM 210 OE1 GLN P 11 -6.105 -11.624 -3.490 1.00 0.00 O ATOM 211 NE2 GLN P 11 -5.539 -13.525 -4.415 1.00 0.00 N ATOM 0 H GLN P 11 -1.880 -11.810 -1.678 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.531 -10.440 -4.132 1.00 0.00 H new ATOM 0 HB2 GLN P 11 -3.841 -10.606 -2.139 1.00 0.00 H new ATOM 0 HB3 GLN P 11 -3.978 -9.871 -3.724 1.00 0.00 H new ATOM 0 HG2 GLN P 11 -3.279 -12.055 -4.768 1.00 0.00 H new ATOM 0 HG3 GLN P 11 -3.222 -12.779 -3.173 1.00 0.00 H new ATOM 0 HE21 GLN P 11 -4.812 -14.159 -4.746 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -6.521 -13.787 -4.499 1.00 0.00 H new ATOM 220 N GLN P 12 -1.621 -8.503 -1.468 1.00 0.00 N ATOM 221 CA GLN P 12 -1.285 -7.149 -1.005 1.00 0.00 C ATOM 222 C GLN P 12 0.210 -6.857 -1.183 1.00 0.00 C ATOM 223 O GLN P 12 0.588 -5.771 -1.624 1.00 0.00 O ATOM 224 CB GLN P 12 -1.658 -7.003 0.476 1.00 0.00 C ATOM 225 CG GLN P 12 -3.173 -7.043 0.738 1.00 0.00 C ATOM 226 CD GLN P 12 -3.503 -7.174 2.226 1.00 0.00 C ATOM 227 OE1 GLN P 12 -2.814 -7.836 2.990 1.00 0.00 O ATOM 228 NE2 GLN P 12 -4.572 -6.574 2.698 1.00 0.00 N ATOM 0 H GLN P 12 -1.781 -9.167 -0.711 1.00 0.00 H new ATOM 0 HA GLN P 12 -1.850 -6.435 -1.605 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.179 -7.801 1.043 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.258 -6.061 0.851 1.00 0.00 H new ATOM 0 HG2 GLN P 12 -3.631 -6.135 0.345 1.00 0.00 H new ATOM 0 HG3 GLN P 12 -3.611 -7.881 0.196 1.00 0.00 H new ATOM 0 HE21 GLN P 12 -5.160 -6.017 2.078 1.00 0.00 H new ATOM 0 HE22 GLN P 12 -4.814 -6.665 3.685 1.00 0.00 H new ATOM 237 N LEU P 13 1.065 -7.839 -0.875 1.00 0.00 N ATOM 238 CA LEU P 13 2.521 -7.714 -0.956 1.00 0.00 C ATOM 239 C LEU P 13 3.004 -7.537 -2.405 1.00 0.00 C ATOM 240 O LEU P 13 3.886 -6.713 -2.651 1.00 0.00 O ATOM 241 CB LEU P 13 3.168 -8.939 -0.279 1.00 0.00 C ATOM 242 CG LEU P 13 2.940 -9.019 1.245 1.00 0.00 C ATOM 243 CD1 LEU P 13 3.410 -10.374 1.775 1.00 0.00 C ATOM 244 CD2 LEU P 13 3.696 -7.925 2.001 1.00 0.00 C ATOM 0 H LEU P 13 0.757 -8.758 -0.557 1.00 0.00 H new ATOM 0 HA LEU P 13 2.829 -6.812 -0.428 1.00 0.00 H new ATOM 0 HB2 LEU P 13 2.774 -9.844 -0.741 1.00 0.00 H new ATOM 0 HB3 LEU P 13 4.240 -8.922 -0.473 1.00 0.00 H new ATOM 0 HG LEU P 13 1.871 -8.885 1.410 1.00 0.00 H new ATOM 0 HD11 LEU P 13 3.245 -10.421 2.851 1.00 0.00 H new ATOM 0 HD12 LEU P 13 2.848 -11.170 1.287 1.00 0.00 H new ATOM 0 HD13 LEU P 13 4.472 -10.498 1.565 1.00 0.00 H new ATOM 0 HD21 LEU P 13 3.504 -8.022 3.070 1.00 0.00 H new ATOM 0 HD22 LEU P 13 4.765 -8.025 1.813 1.00 0.00 H new ATOM 0 HD23 LEU P 13 3.358 -6.947 1.659 1.00 0.00 H new ATOM 256 N GLN P 14 2.400 -8.234 -3.376 1.00 0.00 N ATOM 257 CA GLN P 14 2.737 -8.060 -4.796 1.00 0.00 C ATOM 258 C GLN P 14 2.227 -6.727 -5.369 1.00 0.00 C ATOM 259 O GLN P 14 2.899 -6.132 -6.208 1.00 0.00 O ATOM 260 CB GLN P 14 2.289 -9.275 -5.626 1.00 0.00 C ATOM 261 CG GLN P 14 0.782 -9.370 -5.909 1.00 0.00 C ATOM 262 CD GLN P 14 0.416 -10.690 -6.588 1.00 0.00 C ATOM 263 OE1 GLN P 14 -0.154 -11.598 -5.997 1.00 0.00 O ATOM 264 NE2 GLN P 14 0.732 -10.861 -7.855 1.00 0.00 N ATOM 0 H GLN P 14 1.672 -8.927 -3.203 1.00 0.00 H new ATOM 0 HA GLN P 14 3.824 -8.007 -4.865 1.00 0.00 H new ATOM 0 HB2 GLN P 14 2.818 -9.256 -6.579 1.00 0.00 H new ATOM 0 HB3 GLN P 14 2.600 -10.181 -5.106 1.00 0.00 H new ATOM 0 HG2 GLN P 14 0.230 -9.276 -4.974 1.00 0.00 H new ATOM 0 HG3 GLN P 14 0.478 -8.538 -6.544 1.00 0.00 H new ATOM 0 HE21 GLN P 14 1.207 -10.118 -8.367 1.00 0.00 H new ATOM 0 HE22 GLN P 14 0.501 -11.737 -8.324 1.00 0.00 H new ATOM 273 N GLU P 15 1.089 -6.214 -4.889 1.00 0.00 N ATOM 274 CA GLU P 15 0.606 -4.870 -5.248 1.00 0.00 C ATOM 275 C GLU P 15 1.481 -3.754 -4.652 1.00 0.00 C ATOM 276 O GLU P 15 1.760 -2.772 -5.342 1.00 0.00 O ATOM 277 CB GLU P 15 -0.866 -4.678 -4.845 1.00 0.00 C ATOM 278 CG GLU P 15 -1.820 -5.376 -5.823 1.00 0.00 C ATOM 279 CD GLU P 15 -3.289 -5.012 -5.530 1.00 0.00 C ATOM 280 OE1 GLU P 15 -3.887 -5.557 -4.570 1.00 0.00 O ATOM 281 OE2 GLU P 15 -3.865 -4.181 -6.275 1.00 0.00 O ATOM 0 H GLU P 15 0.477 -6.713 -4.244 1.00 0.00 H new ATOM 0 HA GLU P 15 0.679 -4.794 -6.333 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.022 -5.072 -3.841 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.097 -3.613 -4.809 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -1.569 -5.091 -6.845 1.00 0.00 H new ATOM 0 HG3 GLU P 15 -1.690 -6.456 -5.753 1.00 0.00 H new ATOM 288 N LEU P 16 1.980 -3.905 -3.421 1.00 0.00 N ATOM 289 CA LEU P 16 2.950 -2.973 -2.826 1.00 0.00 C ATOM 290 C LEU P 16 4.326 -3.044 -3.517 1.00 0.00 C ATOM 291 O LEU P 16 4.954 -2.009 -3.736 1.00 0.00 O ATOM 292 CB LEU P 16 3.043 -3.231 -1.311 1.00 0.00 C ATOM 293 CG LEU P 16 1.946 -2.501 -0.514 1.00 0.00 C ATOM 294 CD1 LEU P 16 1.729 -3.162 0.848 1.00 0.00 C ATOM 295 CD2 LEU P 16 2.325 -1.040 -0.260 1.00 0.00 C ATOM 0 H LEU P 16 1.724 -4.677 -2.806 1.00 0.00 H new ATOM 0 HA LEU P 16 2.597 -1.954 -2.984 1.00 0.00 H new ATOM 0 HB2 LEU P 16 2.970 -4.302 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU P 16 4.021 -2.911 -0.952 1.00 0.00 H new ATOM 0 HG LEU P 16 1.037 -2.555 -1.113 1.00 0.00 H new ATOM 0 HD11 LEU P 16 0.950 -2.628 1.392 1.00 0.00 H new ATOM 0 HD12 LEU P 16 1.426 -4.199 0.705 1.00 0.00 H new ATOM 0 HD13 LEU P 16 2.657 -3.130 1.420 1.00 0.00 H new ATOM 0 HD21 LEU P 16 1.531 -0.551 0.305 1.00 0.00 H new ATOM 0 HD22 LEU P 16 3.254 -0.999 0.309 1.00 0.00 H new ATOM 0 HD23 LEU P 16 2.461 -0.528 -1.213 1.00 0.00 H new ATOM 307 N GLU P 17 4.772 -4.227 -3.951 1.00 0.00 N ATOM 308 CA GLU P 17 5.989 -4.377 -4.764 1.00 0.00 C ATOM 309 C GLU P 17 5.835 -3.758 -6.166 1.00 0.00 C ATOM 310 O GLU P 17 6.728 -3.040 -6.620 1.00 0.00 O ATOM 311 CB GLU P 17 6.387 -5.861 -4.816 1.00 0.00 C ATOM 312 CG GLU P 17 7.700 -6.087 -5.575 1.00 0.00 C ATOM 313 CD GLU P 17 8.262 -7.491 -5.297 1.00 0.00 C ATOM 314 OE1 GLU P 17 9.003 -7.642 -4.292 1.00 0.00 O ATOM 315 OE2 GLU P 17 7.980 -8.437 -6.072 1.00 0.00 O ATOM 0 H GLU P 17 4.301 -5.109 -3.750 1.00 0.00 H new ATOM 0 HA GLU P 17 6.797 -3.819 -4.291 1.00 0.00 H new ATOM 0 HB2 GLU P 17 6.487 -6.243 -3.800 1.00 0.00 H new ATOM 0 HB3 GLU P 17 5.591 -6.431 -5.294 1.00 0.00 H new ATOM 0 HG2 GLU P 17 7.532 -5.964 -6.645 1.00 0.00 H new ATOM 0 HG3 GLU P 17 8.430 -5.334 -5.279 1.00 0.00 H new ATOM 322 N ALA P 18 4.682 -3.948 -6.820 1.00 0.00 N ATOM 323 CA ALA P 18 4.341 -3.284 -8.081 1.00 0.00 C ATOM 324 C ALA P 18 4.270 -1.751 -7.922 1.00 0.00 C ATOM 325 O ALA P 18 4.766 -1.012 -8.774 1.00 0.00 O ATOM 326 CB ALA P 18 3.022 -3.861 -8.605 1.00 0.00 C ATOM 0 H ALA P 18 3.952 -4.575 -6.483 1.00 0.00 H new ATOM 0 HA ALA P 18 5.130 -3.476 -8.808 1.00 0.00 H new ATOM 0 HB1 ALA P 18 2.759 -3.373 -9.544 1.00 0.00 H new ATOM 0 HB2 ALA P 18 3.134 -4.932 -8.772 1.00 0.00 H new ATOM 0 HB3 ALA P 18 2.233 -3.688 -7.873 1.00 0.00 H new ATOM 332 N THR P 19 3.724 -1.273 -6.798 1.00 0.00 N ATOM 333 CA THR P 19 3.687 0.151 -6.422 1.00 0.00 C ATOM 334 C THR P 19 5.103 0.712 -6.267 1.00 0.00 C ATOM 335 O THR P 19 5.423 1.728 -6.883 1.00 0.00 O ATOM 336 CB THR P 19 2.866 0.341 -5.131 1.00 0.00 C ATOM 337 OG1 THR P 19 1.522 -0.029 -5.354 1.00 0.00 O ATOM 338 CG2 THR P 19 2.824 1.773 -4.603 1.00 0.00 C ATOM 0 H THR P 19 3.284 -1.878 -6.105 1.00 0.00 H new ATOM 0 HA THR P 19 3.199 0.709 -7.221 1.00 0.00 H new ATOM 0 HB THR P 19 3.372 -0.285 -4.396 1.00 0.00 H new ATOM 0 HG1 THR P 19 1.449 -1.006 -5.361 1.00 0.00 H new ATOM 0 HG21 THR P 19 2.224 1.808 -3.694 1.00 0.00 H new ATOM 0 HG22 THR P 19 3.837 2.109 -4.383 1.00 0.00 H new ATOM 0 HG23 THR P 19 2.381 2.425 -5.355 1.00 0.00 H new ATOM 346 N PHE P 20 5.982 0.032 -5.520 1.00 0.00 N ATOM 347 CA PHE P 20 7.363 0.468 -5.288 1.00 0.00 C ATOM 348 C PHE P 20 8.208 0.488 -6.570 1.00 0.00 C ATOM 349 O PHE P 20 8.887 1.478 -6.837 1.00 0.00 O ATOM 350 CB PHE P 20 8.006 -0.422 -4.215 1.00 0.00 C ATOM 351 CG PHE P 20 9.431 -0.037 -3.852 1.00 0.00 C ATOM 352 CD1 PHE P 20 9.679 1.107 -3.070 1.00 0.00 C ATOM 353 CD2 PHE P 20 10.514 -0.828 -4.286 1.00 0.00 C ATOM 354 CE1 PHE P 20 10.995 1.451 -2.711 1.00 0.00 C ATOM 355 CE2 PHE P 20 11.830 -0.489 -3.923 1.00 0.00 C ATOM 356 CZ PHE P 20 12.071 0.651 -3.134 1.00 0.00 C ATOM 0 H PHE P 20 5.751 -0.846 -5.055 1.00 0.00 H new ATOM 0 HA PHE P 20 7.330 1.499 -4.937 1.00 0.00 H new ATOM 0 HB2 PHE P 20 7.392 -0.386 -3.315 1.00 0.00 H new ATOM 0 HB3 PHE P 20 7.999 -1.454 -4.565 1.00 0.00 H new ATOM 0 HD1 PHE P 20 8.855 1.724 -2.744 1.00 0.00 H new ATOM 0 HD2 PHE P 20 10.333 -1.698 -4.900 1.00 0.00 H new ATOM 0 HE1 PHE P 20 11.179 2.330 -2.110 1.00 0.00 H new ATOM 0 HE2 PHE P 20 12.656 -1.104 -4.250 1.00 0.00 H new ATOM 0 HZ PHE P 20 13.081 0.911 -2.854 1.00 0.00 H new ATOM 366 N GLN P 21 8.147 -0.554 -7.408 1.00 0.00 N ATOM 367 CA GLN P 21 8.939 -0.591 -8.649 1.00 0.00 C ATOM 368 C GLN P 21 8.448 0.411 -9.716 1.00 0.00 C ATOM 369 O GLN P 21 9.236 0.834 -10.564 1.00 0.00 O ATOM 370 CB GLN P 21 9.069 -2.029 -9.173 1.00 0.00 C ATOM 371 CG GLN P 21 7.799 -2.547 -9.856 1.00 0.00 C ATOM 372 CD GLN P 21 7.876 -4.014 -10.271 1.00 0.00 C ATOM 373 OE1 GLN P 21 8.804 -4.757 -9.977 1.00 0.00 O ATOM 374 NE2 GLN P 21 6.883 -4.487 -10.992 1.00 0.00 N ATOM 0 H GLN P 21 7.564 -1.377 -7.254 1.00 0.00 H new ATOM 0 HA GLN P 21 9.944 -0.249 -8.402 1.00 0.00 H new ATOM 0 HB2 GLN P 21 9.897 -2.076 -9.880 1.00 0.00 H new ATOM 0 HB3 GLN P 21 9.320 -2.689 -8.343 1.00 0.00 H new ATOM 0 HG2 GLN P 21 6.954 -2.414 -9.180 1.00 0.00 H new ATOM 0 HG3 GLN P 21 7.599 -1.940 -10.739 1.00 0.00 H new ATOM 0 HE21 GLN P 21 6.103 -3.881 -11.245 1.00 0.00 H new ATOM 0 HE22 GLN P 21 6.893 -5.460 -11.298 1.00 0.00 H new ATOM 383 N ARG P 22 7.171 0.830 -9.655 1.00 0.00 N ATOM 384 CA ARG P 22 6.604 1.914 -10.481 1.00 0.00 C ATOM 385 C ARG P 22 6.983 3.303 -9.949 1.00 0.00 C ATOM 386 O ARG P 22 7.339 4.178 -10.740 1.00 0.00 O ATOM 387 CB ARG P 22 5.077 1.721 -10.576 1.00 0.00 C ATOM 388 CG ARG P 22 4.337 2.759 -11.437 1.00 0.00 C ATOM 389 CD ARG P 22 4.795 2.765 -12.904 1.00 0.00 C ATOM 390 NE ARG P 22 4.015 3.728 -13.708 1.00 0.00 N ATOM 391 CZ ARG P 22 2.857 3.519 -14.314 1.00 0.00 C ATOM 392 NH1 ARG P 22 2.244 2.370 -14.273 1.00 0.00 N ATOM 393 NH2 ARG P 22 2.284 4.480 -14.981 1.00 0.00 N ATOM 0 H ARG P 22 6.490 0.417 -9.018 1.00 0.00 H new ATOM 0 HA ARG P 22 7.030 1.860 -11.483 1.00 0.00 H new ATOM 0 HB2 ARG P 22 4.877 0.729 -10.980 1.00 0.00 H new ATOM 0 HB3 ARG P 22 4.661 1.745 -9.569 1.00 0.00 H new ATOM 0 HG2 ARG P 22 3.267 2.557 -11.398 1.00 0.00 H new ATOM 0 HG3 ARG P 22 4.490 3.751 -11.011 1.00 0.00 H new ATOM 0 HD2 ARG P 22 5.854 3.019 -12.955 1.00 0.00 H new ATOM 0 HD3 ARG P 22 4.687 1.765 -13.325 1.00 0.00 H new ATOM 0 HE ARG P 22 4.415 4.661 -13.808 1.00 0.00 H new ATOM 0 HH11 ARG P 22 2.656 1.590 -13.760 1.00 0.00 H new ATOM 0 HH12 ARG P 22 1.352 2.250 -14.754 1.00 0.00 H new ATOM 0 HH21 ARG P 22 2.728 5.397 -15.037 1.00 0.00 H new ATOM 0 HH22 ARG P 22 1.392 4.316 -15.447 1.00 0.00 H new ATOM 407 N ASN P 23 6.932 3.503 -8.631 1.00 0.00 N ATOM 408 CA ASN P 23 7.330 4.734 -7.945 1.00 0.00 C ATOM 409 C ASN P 23 7.948 4.422 -6.566 1.00 0.00 C ATOM 410 O ASN P 23 7.250 3.985 -5.648 1.00 0.00 O ATOM 411 CB ASN P 23 6.094 5.651 -7.823 1.00 0.00 C ATOM 412 CG ASN P 23 6.393 6.993 -7.169 1.00 0.00 C ATOM 413 OD1 ASN P 23 7.519 7.326 -6.826 1.00 0.00 O ATOM 414 ND2 ASN P 23 5.389 7.816 -6.977 1.00 0.00 N ATOM 0 H ASN P 23 6.600 2.785 -7.987 1.00 0.00 H new ATOM 0 HA ASN P 23 8.099 5.248 -8.522 1.00 0.00 H new ATOM 0 HB2 ASN P 23 5.681 5.825 -8.817 1.00 0.00 H new ATOM 0 HB3 ASN P 23 5.326 5.137 -7.244 1.00 0.00 H new ATOM 0 HD21 ASN P 23 5.551 8.726 -6.545 1.00 0.00 H new ATOM 0 HD22 ASN P 23 4.447 7.546 -7.260 1.00 0.00 H new ATOM 421 N ARG P 24 9.249 4.703 -6.400 1.00 0.00 N ATOM 422 CA ARG P 24 9.983 4.495 -5.135 1.00 0.00 C ATOM 423 C ARG P 24 9.815 5.626 -4.119 1.00 0.00 C ATOM 424 O ARG P 24 10.203 5.453 -2.964 1.00 0.00 O ATOM 425 CB ARG P 24 11.469 4.197 -5.416 1.00 0.00 C ATOM 426 CG ARG P 24 11.637 2.841 -6.116 1.00 0.00 C ATOM 427 CD ARG P 24 13.108 2.442 -6.264 1.00 0.00 C ATOM 428 NE ARG P 24 13.231 1.050 -6.744 1.00 0.00 N ATOM 429 CZ ARG P 24 13.075 0.601 -7.976 1.00 0.00 C ATOM 430 NH1 ARG P 24 12.832 1.391 -8.984 1.00 0.00 N ATOM 431 NH2 ARG P 24 13.160 -0.674 -8.223 1.00 0.00 N ATOM 0 H ARG P 24 9.830 5.085 -7.146 1.00 0.00 H new ATOM 0 HA ARG P 24 9.530 3.624 -4.661 1.00 0.00 H new ATOM 0 HB2 ARG P 24 11.890 4.986 -6.039 1.00 0.00 H new ATOM 0 HB3 ARG P 24 12.027 4.198 -4.480 1.00 0.00 H new ATOM 0 HG2 ARG P 24 11.110 2.074 -5.549 1.00 0.00 H new ATOM 0 HG3 ARG P 24 11.173 2.883 -7.102 1.00 0.00 H new ATOM 0 HD2 ARG P 24 13.604 3.117 -6.962 1.00 0.00 H new ATOM 0 HD3 ARG P 24 13.616 2.546 -5.305 1.00 0.00 H new ATOM 0 HE ARG P 24 13.465 0.351 -6.038 1.00 0.00 H new ATOM 0 HH11 ARG P 24 12.756 2.397 -8.836 1.00 0.00 H new ATOM 0 HH12 ARG P 24 12.718 1.003 -9.920 1.00 0.00 H new ATOM 0 HH21 ARG P 24 13.348 -1.329 -7.464 1.00 0.00 H new ATOM 0 HH22 ARG P 24 13.039 -1.018 -9.176 1.00 0.00 H new ATOM 445 N TYR P 25 9.222 6.759 -4.500 1.00 0.00 N ATOM 446 CA TYR P 25 9.026 7.936 -3.638 1.00 0.00 C ATOM 447 C TYR P 25 7.599 8.532 -3.748 1.00 0.00 C ATOM 448 O TYR P 25 7.437 9.701 -4.116 1.00 0.00 O ATOM 449 CB TYR P 25 10.161 8.941 -3.907 1.00 0.00 C ATOM 450 CG TYR P 25 11.540 8.397 -3.570 1.00 0.00 C ATOM 451 CD1 TYR P 25 12.017 8.463 -2.246 1.00 0.00 C ATOM 452 CD2 TYR P 25 12.326 7.782 -4.566 1.00 0.00 C ATOM 453 CE1 TYR P 25 13.276 7.923 -1.917 1.00 0.00 C ATOM 454 CE2 TYR P 25 13.585 7.236 -4.241 1.00 0.00 C ATOM 455 CZ TYR P 25 14.064 7.307 -2.914 1.00 0.00 C ATOM 456 OH TYR P 25 15.275 6.779 -2.585 1.00 0.00 O ATOM 0 H TYR P 25 8.853 6.891 -5.442 1.00 0.00 H new ATOM 0 HA TYR P 25 9.089 7.637 -2.592 1.00 0.00 H new ATOM 0 HB2 TYR P 25 10.139 9.230 -4.958 1.00 0.00 H new ATOM 0 HB3 TYR P 25 9.982 9.845 -3.324 1.00 0.00 H new ATOM 0 HD1 TYR P 25 11.415 8.929 -1.480 1.00 0.00 H new ATOM 0 HD2 TYR P 25 11.963 7.729 -5.582 1.00 0.00 H new ATOM 0 HE1 TYR P 25 13.639 7.980 -0.901 1.00 0.00 H new ATOM 0 HE2 TYR P 25 14.183 6.764 -5.006 1.00 0.00 H new ATOM 0 HH TYR P 25 15.691 6.391 -3.383 1.00 0.00 H new ATOM 466 N PRO P 26 6.543 7.755 -3.431 1.00 0.00 N ATOM 467 CA PRO P 26 5.180 8.273 -3.342 1.00 0.00 C ATOM 468 C PRO P 26 5.024 9.251 -2.165 1.00 0.00 C ATOM 469 O PRO P 26 5.632 9.072 -1.105 1.00 0.00 O ATOM 470 CB PRO P 26 4.291 7.039 -3.184 1.00 0.00 C ATOM 471 CG PRO P 26 5.197 6.040 -2.464 1.00 0.00 C ATOM 472 CD PRO P 26 6.577 6.352 -3.032 1.00 0.00 C ATOM 0 HA PRO P 26 4.906 8.849 -4.226 1.00 0.00 H new ATOM 0 HB2 PRO P 26 3.396 7.260 -2.603 1.00 0.00 H new ATOM 0 HB3 PRO P 26 3.959 6.657 -4.149 1.00 0.00 H new ATOM 0 HG2 PRO P 26 5.166 6.175 -1.383 1.00 0.00 H new ATOM 0 HG3 PRO P 26 4.902 5.010 -2.665 1.00 0.00 H new ATOM 0 HD2 PRO P 26 7.353 6.177 -2.287 1.00 0.00 H new ATOM 0 HD3 PRO P 26 6.802 5.710 -3.884 1.00 0.00 H new ATOM 480 N ASP P 27 4.169 10.261 -2.322 1.00 0.00 N ATOM 481 CA ASP P 27 3.748 11.150 -1.231 1.00 0.00 C ATOM 482 C ASP P 27 2.917 10.386 -0.182 1.00 0.00 C ATOM 483 O ASP P 27 2.280 9.382 -0.495 1.00 0.00 O ATOM 484 CB ASP P 27 2.961 12.329 -1.824 1.00 0.00 C ATOM 485 CG ASP P 27 2.563 13.347 -0.746 1.00 0.00 C ATOM 486 OD1 ASP P 27 3.408 14.194 -0.373 1.00 0.00 O ATOM 487 OD2 ASP P 27 1.421 13.258 -0.238 1.00 0.00 O ATOM 0 H ASP P 27 3.742 10.491 -3.220 1.00 0.00 H new ATOM 0 HA ASP P 27 4.628 11.534 -0.716 1.00 0.00 H new ATOM 0 HB2 ASP P 27 3.565 12.823 -2.585 1.00 0.00 H new ATOM 0 HB3 ASP P 27 2.065 11.956 -2.320 1.00 0.00 H new ATOM 492 N MET P 28 2.883 10.861 1.066 1.00 0.00 N ATOM 493 CA MET P 28 2.111 10.238 2.152 1.00 0.00 C ATOM 494 C MET P 28 0.602 10.139 1.847 1.00 0.00 C ATOM 495 O MET P 28 -0.042 9.179 2.272 1.00 0.00 O ATOM 496 CB MET P 28 2.356 11.021 3.451 1.00 0.00 C ATOM 497 CG MET P 28 3.808 10.882 3.940 1.00 0.00 C ATOM 498 SD MET P 28 4.570 12.413 4.550 1.00 0.00 S ATOM 499 CE MET P 28 4.805 13.301 2.982 1.00 0.00 C ATOM 0 H MET P 28 3.393 11.695 1.356 1.00 0.00 H new ATOM 0 HA MET P 28 2.458 9.210 2.259 1.00 0.00 H new ATOM 0 HB2 MET P 28 2.127 12.074 3.289 1.00 0.00 H new ATOM 0 HB3 MET P 28 1.677 10.663 4.224 1.00 0.00 H new ATOM 0 HG2 MET P 28 3.836 10.139 4.737 1.00 0.00 H new ATOM 0 HG3 MET P 28 4.414 10.495 3.121 1.00 0.00 H new ATOM 0 HE1 MET P 28 5.283 14.261 3.176 1.00 0.00 H new ATOM 0 HE2 MET P 28 5.436 12.709 2.320 1.00 0.00 H new ATOM 0 HE3 MET P 28 3.837 13.466 2.509 1.00 0.00 H new ATOM 509 N SER P 29 0.043 11.061 1.054 1.00 0.00 N ATOM 510 CA SER P 29 -1.338 10.964 0.548 1.00 0.00 C ATOM 511 C SER P 29 -1.509 9.849 -0.494 1.00 0.00 C ATOM 512 O SER P 29 -2.495 9.113 -0.450 1.00 0.00 O ATOM 513 CB SER P 29 -1.811 12.313 -0.010 1.00 0.00 C ATOM 514 OG SER P 29 -1.033 12.743 -1.116 1.00 0.00 O ATOM 0 H SER P 29 0.534 11.899 0.742 1.00 0.00 H new ATOM 0 HA SER P 29 -1.967 10.698 1.398 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.855 12.232 -0.313 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.765 13.065 0.778 1.00 0.00 H new ATOM 0 HG SER P 29 -0.249 13.234 -0.793 1.00 0.00 H new ATOM 520 N THR P 30 -0.520 9.639 -1.372 1.00 0.00 N ATOM 521 CA THR P 30 -0.483 8.508 -2.315 1.00 0.00 C ATOM 522 C THR P 30 -0.340 7.179 -1.569 1.00 0.00 C ATOM 523 O THR P 30 -1.056 6.226 -1.881 1.00 0.00 O ATOM 524 CB THR P 30 0.659 8.674 -3.336 1.00 0.00 C ATOM 525 OG1 THR P 30 0.529 9.911 -4.007 1.00 0.00 O ATOM 526 CG2 THR P 30 0.673 7.580 -4.406 1.00 0.00 C ATOM 0 H THR P 30 0.288 10.256 -1.450 1.00 0.00 H new ATOM 0 HA THR P 30 -1.428 8.499 -2.858 1.00 0.00 H new ATOM 0 HB THR P 30 1.584 8.615 -2.762 1.00 0.00 H new ATOM 0 HG1 THR P 30 1.259 10.011 -4.653 1.00 0.00 H new ATOM 0 HG21 THR P 30 1.500 7.754 -5.094 1.00 0.00 H new ATOM 0 HG22 THR P 30 0.795 6.607 -3.930 1.00 0.00 H new ATOM 0 HG23 THR P 30 -0.267 7.598 -4.957 1.00 0.00 H new ATOM 534 N ARG P 31 0.518 7.122 -0.536 1.00 0.00 N ATOM 535 CA ARG P 31 0.667 5.948 0.346 1.00 0.00 C ATOM 536 C ARG P 31 -0.642 5.606 1.056 1.00 0.00 C ATOM 537 O ARG P 31 -0.982 4.432 1.158 1.00 0.00 O ATOM 538 CB ARG P 31 1.796 6.151 1.375 1.00 0.00 C ATOM 539 CG ARG P 31 3.177 6.298 0.720 1.00 0.00 C ATOM 540 CD ARG P 31 4.276 6.543 1.766 1.00 0.00 C ATOM 541 NE ARG P 31 5.347 7.397 1.219 1.00 0.00 N ATOM 542 CZ ARG P 31 6.511 7.688 1.762 1.00 0.00 C ATOM 543 NH1 ARG P 31 6.902 7.190 2.899 1.00 0.00 N ATOM 544 NH2 ARG P 31 7.304 8.509 1.141 1.00 0.00 N ATOM 0 H ARG P 31 1.134 7.896 -0.286 1.00 0.00 H new ATOM 0 HA ARG P 31 0.936 5.107 -0.293 1.00 0.00 H new ATOM 0 HB2 ARG P 31 1.584 7.040 1.970 1.00 0.00 H new ATOM 0 HB3 ARG P 31 1.813 5.305 2.062 1.00 0.00 H new ATOM 0 HG2 ARG P 31 3.409 5.397 0.152 1.00 0.00 H new ATOM 0 HG3 ARG P 31 3.158 7.126 0.011 1.00 0.00 H new ATOM 0 HD2 ARG P 31 3.844 7.016 2.648 1.00 0.00 H new ATOM 0 HD3 ARG P 31 4.695 5.590 2.088 1.00 0.00 H new ATOM 0 HE ARG P 31 5.163 7.814 0.307 1.00 0.00 H new ATOM 0 HH11 ARG P 31 6.298 6.545 3.408 1.00 0.00 H new ATOM 0 HH12 ARG P 31 7.813 7.445 3.281 1.00 0.00 H new ATOM 0 HH21 ARG P 31 7.021 8.915 0.249 1.00 0.00 H new ATOM 0 HH22 ARG P 31 8.210 8.747 1.545 1.00 0.00 H new ATOM 558 N GLU P 32 -1.398 6.612 1.496 1.00 0.00 N ATOM 559 CA GLU P 32 -2.720 6.432 2.107 1.00 0.00 C ATOM 560 C GLU P 32 -3.772 5.933 1.101 1.00 0.00 C ATOM 561 O GLU P 32 -4.529 5.019 1.423 1.00 0.00 O ATOM 562 CB GLU P 32 -3.147 7.743 2.794 1.00 0.00 C ATOM 563 CG GLU P 32 -4.451 7.606 3.589 1.00 0.00 C ATOM 564 CD GLU P 32 -4.812 8.932 4.290 1.00 0.00 C ATOM 565 OE1 GLU P 32 -5.529 9.768 3.685 1.00 0.00 O ATOM 566 OE2 GLU P 32 -4.391 9.148 5.452 1.00 0.00 O ATOM 0 H GLU P 32 -1.108 7.588 1.438 1.00 0.00 H new ATOM 0 HA GLU P 32 -2.648 5.648 2.861 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -2.352 8.071 3.464 1.00 0.00 H new ATOM 0 HB3 GLU P 32 -3.268 8.520 2.039 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -5.260 7.312 2.920 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -4.347 6.814 4.331 1.00 0.00 H new ATOM 573 N GLU P 33 -3.802 6.452 -0.131 1.00 0.00 N ATOM 574 CA GLU P 33 -4.698 5.935 -1.178 1.00 0.00 C ATOM 575 C GLU P 33 -4.389 4.469 -1.526 1.00 0.00 C ATOM 576 O GLU P 33 -5.308 3.652 -1.557 1.00 0.00 O ATOM 577 CB GLU P 33 -4.647 6.812 -2.441 1.00 0.00 C ATOM 578 CG GLU P 33 -5.390 8.141 -2.255 1.00 0.00 C ATOM 579 CD GLU P 33 -5.480 8.916 -3.586 1.00 0.00 C ATOM 580 OE1 GLU P 33 -4.464 9.507 -4.028 1.00 0.00 O ATOM 581 OE2 GLU P 33 -6.578 8.952 -4.195 1.00 0.00 O ATOM 0 H GLU P 33 -3.216 7.231 -0.431 1.00 0.00 H new ATOM 0 HA GLU P 33 -5.710 5.973 -0.775 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -3.607 7.012 -2.700 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -5.085 6.267 -3.277 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -6.393 7.951 -1.873 1.00 0.00 H new ATOM 0 HG3 GLU P 33 -4.875 8.748 -1.511 1.00 0.00 H new ATOM 588 N ILE P 34 -3.117 4.084 -1.702 1.00 0.00 N ATOM 589 CA ILE P 34 -2.780 2.675 -1.976 1.00 0.00 C ATOM 590 C ILE P 34 -2.992 1.770 -0.749 1.00 0.00 C ATOM 591 O ILE P 34 -3.303 0.590 -0.923 1.00 0.00 O ATOM 592 CB ILE P 34 -1.403 2.506 -2.660 1.00 0.00 C ATOM 593 CG1 ILE P 34 -0.178 2.881 -1.808 1.00 0.00 C ATOM 594 CG2 ILE P 34 -1.354 3.334 -3.955 1.00 0.00 C ATOM 595 CD1 ILE P 34 0.259 1.804 -0.813 1.00 0.00 C ATOM 0 H ILE P 34 -2.316 4.714 -1.661 1.00 0.00 H new ATOM 0 HA ILE P 34 -3.497 2.321 -2.716 1.00 0.00 H new ATOM 0 HB ILE P 34 -1.328 1.434 -2.845 1.00 0.00 H new ATOM 0 HG12 ILE P 34 0.657 3.103 -2.473 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -0.400 3.796 -1.259 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -0.381 3.209 -4.430 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.136 2.994 -4.634 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -1.511 4.387 -3.720 1.00 0.00 H new ATOM 0 HD11 ILE P 34 1.128 2.154 -0.256 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -0.556 1.597 -0.120 1.00 0.00 H new ATOM 0 HD13 ILE P 34 0.517 0.893 -1.353 1.00 0.00 H new ATOM 607 N ALA P 35 -2.927 2.306 0.478 1.00 0.00 N ATOM 608 CA ALA P 35 -3.322 1.595 1.699 1.00 0.00 C ATOM 609 C ALA P 35 -4.831 1.297 1.695 1.00 0.00 C ATOM 610 O ALA P 35 -5.233 0.162 1.936 1.00 0.00 O ATOM 611 CB ALA P 35 -2.904 2.407 2.934 1.00 0.00 C ATOM 0 H ALA P 35 -2.595 3.255 0.651 1.00 0.00 H new ATOM 0 HA ALA P 35 -2.807 0.635 1.735 1.00 0.00 H new ATOM 0 HB1 ALA P 35 -3.200 1.874 3.837 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -1.823 2.543 2.931 1.00 0.00 H new ATOM 0 HB3 ALA P 35 -3.392 3.381 2.911 1.00 0.00 H new ATOM 617 N VAL P 36 -5.671 2.271 1.323 1.00 0.00 N ATOM 618 CA VAL P 36 -7.121 2.080 1.126 1.00 0.00 C ATOM 619 C VAL P 36 -7.400 1.028 0.045 1.00 0.00 C ATOM 620 O VAL P 36 -8.211 0.127 0.265 1.00 0.00 O ATOM 621 CB VAL P 36 -7.800 3.427 0.791 1.00 0.00 C ATOM 622 CG1 VAL P 36 -9.248 3.298 0.305 1.00 0.00 C ATOM 623 CG2 VAL P 36 -7.830 4.335 2.024 1.00 0.00 C ATOM 0 H VAL P 36 -5.363 3.227 1.147 1.00 0.00 H new ATOM 0 HA VAL P 36 -7.548 1.707 2.057 1.00 0.00 H new ATOM 0 HB VAL P 36 -7.198 3.843 -0.017 1.00 0.00 H new ATOM 0 HG11 VAL P 36 -9.650 4.289 0.092 1.00 0.00 H new ATOM 0 HG12 VAL P 36 -9.275 2.693 -0.601 1.00 0.00 H new ATOM 0 HG13 VAL P 36 -9.850 2.821 1.078 1.00 0.00 H new ATOM 0 HG21 VAL P 36 -8.312 5.279 1.769 1.00 0.00 H new ATOM 0 HG22 VAL P 36 -8.389 3.846 2.822 1.00 0.00 H new ATOM 0 HG23 VAL P 36 -6.811 4.527 2.360 1.00 0.00 H new ATOM 633 N TRP P 37 -6.703 1.087 -1.095 1.00 0.00 N ATOM 634 CA TRP P 37 -6.918 0.168 -2.225 1.00 0.00 C ATOM 635 C TRP P 37 -6.492 -1.282 -1.916 1.00 0.00 C ATOM 636 O TRP P 37 -7.133 -2.223 -2.387 1.00 0.00 O ATOM 637 CB TRP P 37 -6.181 0.702 -3.462 1.00 0.00 C ATOM 638 CG TRP P 37 -6.537 2.072 -3.970 1.00 0.00 C ATOM 639 CD1 TRP P 37 -7.546 2.861 -3.529 1.00 0.00 C ATOM 640 CD2 TRP P 37 -5.847 2.859 -4.992 1.00 0.00 C ATOM 641 NE1 TRP P 37 -7.531 4.067 -4.202 1.00 0.00 N ATOM 642 CE2 TRP P 37 -6.495 4.127 -5.107 1.00 0.00 C ATOM 643 CE3 TRP P 37 -4.728 2.635 -5.825 1.00 0.00 C ATOM 644 CZ2 TRP P 37 -6.053 5.121 -5.993 1.00 0.00 C ATOM 645 CZ3 TRP P 37 -4.276 3.626 -6.719 1.00 0.00 C ATOM 646 CH2 TRP P 37 -4.934 4.868 -6.804 1.00 0.00 C ATOM 0 H TRP P 37 -5.970 1.776 -1.263 1.00 0.00 H new ATOM 0 HA TRP P 37 -7.990 0.130 -2.418 1.00 0.00 H new ATOM 0 HB2 TRP P 37 -5.114 0.697 -3.241 1.00 0.00 H new ATOM 0 HB3 TRP P 37 -6.341 -0.006 -4.275 1.00 0.00 H new ATOM 0 HD1 TRP P 37 -8.257 2.587 -2.764 1.00 0.00 H new ATOM 0 HE1 TRP P 37 -8.203 4.819 -4.048 1.00 0.00 H new ATOM 0 HE3 TRP P 37 -4.210 1.688 -5.776 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -6.567 6.069 -6.051 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 -3.417 3.431 -7.344 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -4.580 5.623 -7.490 1.00 0.00 H new ATOM 657 N THR P 38 -5.457 -1.474 -1.088 1.00 0.00 N ATOM 658 CA THR P 38 -5.014 -2.791 -0.574 1.00 0.00 C ATOM 659 C THR P 38 -5.704 -3.213 0.733 1.00 0.00 C ATOM 660 O THR P 38 -5.506 -4.335 1.200 1.00 0.00 O ATOM 661 CB THR P 38 -3.488 -2.847 -0.387 1.00 0.00 C ATOM 662 OG1 THR P 38 -3.034 -1.781 0.416 1.00 0.00 O ATOM 663 CG2 THR P 38 -2.732 -2.798 -1.715 1.00 0.00 C ATOM 0 H THR P 38 -4.885 -0.702 -0.744 1.00 0.00 H new ATOM 0 HA THR P 38 -5.314 -3.502 -1.343 1.00 0.00 H new ATOM 0 HB THR P 38 -3.285 -3.801 0.100 1.00 0.00 H new ATOM 0 HG1 THR P 38 -3.043 -0.951 -0.106 1.00 0.00 H new ATOM 0 HG21 THR P 38 -1.660 -2.840 -1.525 1.00 0.00 H new ATOM 0 HG22 THR P 38 -3.025 -3.647 -2.332 1.00 0.00 H new ATOM 0 HG23 THR P 38 -2.972 -1.871 -2.236 1.00 0.00 H new ATOM 671 N ASN P 39 -6.533 -2.342 1.317 1.00 0.00 N ATOM 672 CA ASN P 39 -7.166 -2.473 2.635 1.00 0.00 C ATOM 673 C ASN P 39 -6.180 -2.597 3.826 1.00 0.00 C ATOM 674 O ASN P 39 -6.514 -3.170 4.867 1.00 0.00 O ATOM 675 CB ASN P 39 -8.269 -3.552 2.574 1.00 0.00 C ATOM 676 CG ASN P 39 -9.284 -3.475 3.707 1.00 0.00 C ATOM 677 OD1 ASN P 39 -9.500 -2.449 4.340 1.00 0.00 O ATOM 678 ND2 ASN P 39 -9.978 -4.560 3.975 1.00 0.00 N ATOM 0 H ASN P 39 -6.797 -1.472 0.854 1.00 0.00 H new ATOM 0 HA ASN P 39 -7.651 -1.525 2.868 1.00 0.00 H new ATOM 0 HB2 ASN P 39 -8.795 -3.464 1.624 1.00 0.00 H new ATOM 0 HB3 ASN P 39 -7.800 -4.536 2.588 1.00 0.00 H new ATOM 0 HD21 ASN P 39 -10.690 -4.543 4.705 1.00 0.00 H new ATOM 0 HD22 ASN P 39 -9.804 -5.419 3.452 1.00 0.00 H new ATOM 685 N LEU P 40 -4.959 -2.062 3.696 1.00 0.00 N ATOM 686 CA LEU P 40 -4.008 -1.882 4.802 1.00 0.00 C ATOM 687 C LEU P 40 -4.230 -0.540 5.526 1.00 0.00 C ATOM 688 O LEU P 40 -4.943 0.350 5.060 1.00 0.00 O ATOM 689 CB LEU P 40 -2.541 -2.016 4.322 1.00 0.00 C ATOM 690 CG LEU P 40 -1.937 -3.425 4.167 1.00 0.00 C ATOM 691 CD1 LEU P 40 -2.418 -4.430 5.212 1.00 0.00 C ATOM 692 CD2 LEU P 40 -2.187 -4.017 2.792 1.00 0.00 C ATOM 0 H LEU P 40 -4.597 -1.735 2.800 1.00 0.00 H new ATOM 0 HA LEU P 40 -4.196 -2.682 5.518 1.00 0.00 H new ATOM 0 HB2 LEU P 40 -2.462 -1.515 3.357 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -1.913 -1.463 5.020 1.00 0.00 H new ATOM 0 HG LEU P 40 -0.870 -3.261 4.315 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.946 -5.396 5.032 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -2.151 -4.075 6.208 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -3.501 -4.537 5.143 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -1.741 -5.010 2.737 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -3.260 -4.091 2.618 1.00 0.00 H new ATOM 0 HD23 LEU P 40 -1.740 -3.375 2.033 1.00 0.00 H new ATOM 704 N THR P 41 -3.587 -0.397 6.685 1.00 0.00 N ATOM 705 CA THR P 41 -3.499 0.855 7.453 1.00 0.00 C ATOM 706 C THR P 41 -2.299 1.663 6.951 1.00 0.00 C ATOM 707 O THR P 41 -1.232 1.101 6.705 1.00 0.00 O ATOM 708 CB THR P 41 -3.394 0.547 8.957 1.00 0.00 C ATOM 709 OG1 THR P 41 -4.461 -0.297 9.351 1.00 0.00 O ATOM 710 CG2 THR P 41 -3.452 1.792 9.839 1.00 0.00 C ATOM 0 H THR P 41 -3.096 -1.171 7.133 1.00 0.00 H new ATOM 0 HA THR P 41 -4.400 1.451 7.308 1.00 0.00 H new ATOM 0 HB THR P 41 -2.422 0.073 9.094 1.00 0.00 H new ATOM 0 HG1 THR P 41 -4.388 -0.491 10.309 1.00 0.00 H new ATOM 0 HG21 THR P 41 -3.372 1.500 10.886 1.00 0.00 H new ATOM 0 HG22 THR P 41 -2.627 2.457 9.584 1.00 0.00 H new ATOM 0 HG23 THR P 41 -4.398 2.309 9.677 1.00 0.00 H new ATOM 718 N GLU P 42 -2.429 2.982 6.803 1.00 0.00 N ATOM 719 CA GLU P 42 -1.384 3.829 6.204 1.00 0.00 C ATOM 720 C GLU P 42 -0.066 3.846 6.998 1.00 0.00 C ATOM 721 O GLU P 42 1.011 3.898 6.404 1.00 0.00 O ATOM 722 CB GLU P 42 -1.922 5.247 5.942 1.00 0.00 C ATOM 723 CG GLU P 42 -2.184 6.132 7.175 1.00 0.00 C ATOM 724 CD GLU P 42 -3.184 5.536 8.188 1.00 0.00 C ATOM 725 OE1 GLU P 42 -4.239 4.998 7.772 1.00 0.00 O ATOM 726 OE2 GLU P 42 -2.896 5.572 9.407 1.00 0.00 O ATOM 0 H GLU P 42 -3.260 3.498 7.093 1.00 0.00 H new ATOM 0 HA GLU P 42 -1.126 3.375 5.247 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -1.212 5.765 5.297 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -2.854 5.158 5.384 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.237 6.315 7.683 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.558 7.099 6.840 1.00 0.00 H new ATOM 733 N ALA P 43 -0.126 3.706 8.326 1.00 0.00 N ATOM 734 CA ALA P 43 1.058 3.554 9.171 1.00 0.00 C ATOM 735 C ALA P 43 1.763 2.196 8.960 1.00 0.00 C ATOM 736 O ALA P 43 2.992 2.127 8.941 1.00 0.00 O ATOM 737 CB ALA P 43 0.631 3.752 10.630 1.00 0.00 C ATOM 0 H ALA P 43 -1.003 3.695 8.846 1.00 0.00 H new ATOM 0 HA ALA P 43 1.795 4.308 8.894 1.00 0.00 H new ATOM 0 HB1 ALA P 43 1.498 3.643 11.281 1.00 0.00 H new ATOM 0 HB2 ALA P 43 0.208 4.749 10.753 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -0.117 3.005 10.895 1.00 0.00 H new ATOM 743 N ARG P 44 1.000 1.118 8.722 1.00 0.00 N ATOM 744 CA ARG P 44 1.536 -0.212 8.376 1.00 0.00 C ATOM 745 C ARG P 44 2.163 -0.218 6.978 1.00 0.00 C ATOM 746 O ARG P 44 3.212 -0.827 6.782 1.00 0.00 O ATOM 747 CB ARG P 44 0.423 -1.264 8.546 1.00 0.00 C ATOM 748 CG ARG P 44 0.926 -2.691 8.291 1.00 0.00 C ATOM 749 CD ARG P 44 -0.141 -3.730 8.652 1.00 0.00 C ATOM 750 NE ARG P 44 0.348 -5.091 8.361 1.00 0.00 N ATOM 751 CZ ARG P 44 0.166 -6.181 9.081 1.00 0.00 C ATOM 752 NH1 ARG P 44 -0.637 -6.227 10.104 1.00 0.00 N ATOM 753 NH2 ARG P 44 0.812 -7.266 8.777 1.00 0.00 N ATOM 0 H ARG P 44 -0.019 1.143 8.764 1.00 0.00 H new ATOM 0 HA ARG P 44 2.347 -0.470 9.057 1.00 0.00 H new ATOM 0 HB2 ARG P 44 0.016 -1.199 9.555 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -0.393 -1.041 7.859 1.00 0.00 H new ATOM 0 HG2 ARG P 44 1.202 -2.800 7.242 1.00 0.00 H new ATOM 0 HG3 ARG P 44 1.826 -2.872 8.878 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -0.396 -3.647 9.708 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -1.053 -3.536 8.087 1.00 0.00 H new ATOM 0 HE ARG P 44 0.890 -5.202 7.504 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -1.159 -5.396 10.380 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -0.744 -7.094 10.630 1.00 0.00 H new ATOM 0 HH21 ARG P 44 1.455 -7.272 7.986 1.00 0.00 H new ATOM 0 HH22 ARG P 44 0.676 -8.112 9.330 1.00 0.00 H new ATOM 767 N VAL P 45 1.589 0.533 6.036 1.00 0.00 N ATOM 768 CA VAL P 45 2.184 0.801 4.713 1.00 0.00 C ATOM 769 C VAL P 45 3.475 1.623 4.829 1.00 0.00 C ATOM 770 O VAL P 45 4.463 1.288 4.177 1.00 0.00 O ATOM 771 CB VAL P 45 1.139 1.456 3.789 1.00 0.00 C ATOM 772 CG1 VAL P 45 1.724 2.077 2.522 1.00 0.00 C ATOM 773 CG2 VAL P 45 0.116 0.395 3.366 1.00 0.00 C ATOM 0 H VAL P 45 0.683 0.982 6.167 1.00 0.00 H new ATOM 0 HA VAL P 45 2.476 -0.146 4.260 1.00 0.00 H new ATOM 0 HB VAL P 45 0.690 2.265 4.365 1.00 0.00 H new ATOM 0 HG11 VAL P 45 0.922 2.516 1.928 1.00 0.00 H new ATOM 0 HG12 VAL P 45 2.440 2.852 2.794 1.00 0.00 H new ATOM 0 HG13 VAL P 45 2.228 1.307 1.938 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -0.629 0.848 2.711 1.00 0.00 H new ATOM 0 HG22 VAL P 45 0.625 -0.409 2.835 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -0.376 -0.009 4.251 1.00 0.00 H new ATOM 783 N ARG P 46 3.537 2.634 5.707 1.00 0.00 N ATOM 784 CA ARG P 46 4.775 3.388 5.989 1.00 0.00 C ATOM 785 C ARG P 46 5.891 2.477 6.525 1.00 0.00 C ATOM 786 O ARG P 46 7.027 2.555 6.055 1.00 0.00 O ATOM 787 CB ARG P 46 4.439 4.541 6.951 1.00 0.00 C ATOM 788 CG ARG P 46 5.578 5.565 7.083 1.00 0.00 C ATOM 789 CD ARG P 46 5.236 6.659 8.104 1.00 0.00 C ATOM 790 NE ARG P 46 4.084 7.486 7.687 1.00 0.00 N ATOM 791 CZ ARG P 46 3.491 8.426 8.403 1.00 0.00 C ATOM 792 NH1 ARG P 46 3.914 8.768 9.588 1.00 0.00 N ATOM 793 NH2 ARG P 46 2.446 9.049 7.939 1.00 0.00 N ATOM 0 H ARG P 46 2.732 2.955 6.244 1.00 0.00 H new ATOM 0 HA ARG P 46 5.166 3.807 5.062 1.00 0.00 H new ATOM 0 HB2 ARG P 46 3.540 5.049 6.601 1.00 0.00 H new ATOM 0 HB3 ARG P 46 4.211 4.131 7.935 1.00 0.00 H new ATOM 0 HG2 ARG P 46 6.493 5.056 7.386 1.00 0.00 H new ATOM 0 HG3 ARG P 46 5.774 6.020 6.112 1.00 0.00 H new ATOM 0 HD2 ARG P 46 5.017 6.197 9.067 1.00 0.00 H new ATOM 0 HD3 ARG P 46 6.105 7.300 8.249 1.00 0.00 H new ATOM 0 HE ARG P 46 3.709 7.314 6.754 1.00 0.00 H new ATOM 0 HH11 ARG P 46 4.728 8.305 9.992 1.00 0.00 H new ATOM 0 HH12 ARG P 46 3.431 9.498 10.111 1.00 0.00 H new ATOM 0 HH21 ARG P 46 2.079 8.813 7.017 1.00 0.00 H new ATOM 0 HH22 ARG P 46 1.994 9.773 8.498 1.00 0.00 H new ATOM 807 N VAL P 47 5.558 1.555 7.434 1.00 0.00 N ATOM 808 CA VAL P 47 6.483 0.517 7.938 1.00 0.00 C ATOM 809 C VAL P 47 6.875 -0.485 6.839 1.00 0.00 C ATOM 810 O VAL P 47 8.039 -0.885 6.776 1.00 0.00 O ATOM 811 CB VAL P 47 5.890 -0.179 9.184 1.00 0.00 C ATOM 812 CG1 VAL P 47 6.698 -1.398 9.647 1.00 0.00 C ATOM 813 CG2 VAL P 47 5.853 0.802 10.366 1.00 0.00 C ATOM 0 H VAL P 47 4.628 1.502 7.850 1.00 0.00 H new ATOM 0 HA VAL P 47 7.407 1.007 8.243 1.00 0.00 H new ATOM 0 HB VAL P 47 4.895 -0.509 8.887 1.00 0.00 H new ATOM 0 HG11 VAL P 47 6.224 -1.836 10.525 1.00 0.00 H new ATOM 0 HG12 VAL P 47 6.733 -2.137 8.846 1.00 0.00 H new ATOM 0 HG13 VAL P 47 7.712 -1.088 9.899 1.00 0.00 H new ATOM 0 HG21 VAL P 47 5.434 0.303 11.240 1.00 0.00 H new ATOM 0 HG22 VAL P 47 6.865 1.139 10.591 1.00 0.00 H new ATOM 0 HG23 VAL P 47 5.234 1.661 10.107 1.00 0.00 H new ATOM 823 N TRP P 48 5.966 -0.841 5.924 1.00 0.00 N ATOM 824 CA TRP P 48 6.288 -1.676 4.758 1.00 0.00 C ATOM 825 C TRP P 48 7.333 -1.006 3.856 1.00 0.00 C ATOM 826 O TRP P 48 8.342 -1.631 3.528 1.00 0.00 O ATOM 827 CB TRP P 48 5.020 -2.030 3.963 1.00 0.00 C ATOM 828 CG TRP P 48 5.248 -3.034 2.873 1.00 0.00 C ATOM 829 CD1 TRP P 48 5.040 -4.365 2.979 1.00 0.00 C ATOM 830 CD2 TRP P 48 5.765 -2.818 1.519 1.00 0.00 C ATOM 831 NE1 TRP P 48 5.399 -4.988 1.799 1.00 0.00 N ATOM 832 CE2 TRP P 48 5.873 -4.086 0.870 1.00 0.00 C ATOM 833 CE3 TRP P 48 6.153 -1.684 0.772 1.00 0.00 C ATOM 834 CZ2 TRP P 48 6.362 -4.227 -0.438 1.00 0.00 C ATOM 835 CZ3 TRP P 48 6.660 -1.814 -0.535 1.00 0.00 C ATOM 836 CH2 TRP P 48 6.774 -3.079 -1.136 1.00 0.00 C ATOM 0 H TRP P 48 4.987 -0.559 5.970 1.00 0.00 H new ATOM 0 HA TRP P 48 6.722 -2.604 5.131 1.00 0.00 H new ATOM 0 HB2 TRP P 48 4.269 -2.419 4.650 1.00 0.00 H new ATOM 0 HB3 TRP P 48 4.611 -1.119 3.525 1.00 0.00 H new ATOM 0 HD1 TRP P 48 4.652 -4.866 3.854 1.00 0.00 H new ATOM 0 HE1 TRP P 48 5.323 -5.992 1.635 1.00 0.00 H new ATOM 0 HE3 TRP P 48 6.059 -0.701 1.210 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 6.421 -5.201 -0.900 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 6.964 -0.933 -1.081 1.00 0.00 H new ATOM 0 HH2 TRP P 48 7.178 -3.169 -2.134 1.00 0.00 H new ATOM 847 N PHE P 49 7.162 0.281 3.523 1.00 0.00 N ATOM 848 CA PHE P 49 8.145 1.028 2.729 1.00 0.00 C ATOM 849 C PHE P 49 9.495 1.163 3.447 1.00 0.00 C ATOM 850 O PHE P 49 10.535 0.996 2.812 1.00 0.00 O ATOM 851 CB PHE P 49 7.591 2.401 2.318 1.00 0.00 C ATOM 852 CG PHE P 49 6.623 2.359 1.149 1.00 0.00 C ATOM 853 CD1 PHE P 49 7.089 2.026 -0.139 1.00 0.00 C ATOM 854 CD2 PHE P 49 5.262 2.662 1.335 1.00 0.00 C ATOM 855 CE1 PHE P 49 6.196 1.985 -1.227 1.00 0.00 C ATOM 856 CE2 PHE P 49 4.372 2.620 0.248 1.00 0.00 C ATOM 857 CZ PHE P 49 4.837 2.279 -1.033 1.00 0.00 C ATOM 0 H PHE P 49 6.345 0.829 3.794 1.00 0.00 H new ATOM 0 HA PHE P 49 8.329 0.450 1.823 1.00 0.00 H new ATOM 0 HB2 PHE P 49 7.088 2.848 3.175 1.00 0.00 H new ATOM 0 HB3 PHE P 49 8.425 3.054 2.061 1.00 0.00 H new ATOM 0 HD1 PHE P 49 8.134 1.802 -0.292 1.00 0.00 H new ATOM 0 HD2 PHE P 49 4.900 2.928 2.317 1.00 0.00 H new ATOM 0 HE1 PHE P 49 6.557 1.727 -2.212 1.00 0.00 H new ATOM 0 HE2 PHE P 49 3.328 2.851 0.398 1.00 0.00 H new ATOM 0 HZ PHE P 49 4.151 2.243 -1.866 1.00 0.00 H new ATOM 867 N LYS P 50 9.510 1.381 4.770 1.00 0.00 N ATOM 868 CA LYS P 50 10.749 1.416 5.573 1.00 0.00 C ATOM 869 C LYS P 50 11.533 0.097 5.489 1.00 0.00 C ATOM 870 O LYS P 50 12.749 0.112 5.297 1.00 0.00 O ATOM 871 CB LYS P 50 10.388 1.797 7.020 1.00 0.00 C ATOM 872 CG LYS P 50 11.626 2.040 7.899 1.00 0.00 C ATOM 873 CD LYS P 50 11.206 2.462 9.317 1.00 0.00 C ATOM 874 CE LYS P 50 12.404 2.648 10.261 1.00 0.00 C ATOM 875 NZ LYS P 50 13.220 3.845 9.921 1.00 0.00 N ATOM 0 H LYS P 50 8.664 1.539 5.318 1.00 0.00 H new ATOM 0 HA LYS P 50 11.420 2.172 5.166 1.00 0.00 H new ATOM 0 HB2 LYS P 50 9.772 2.696 7.011 1.00 0.00 H new ATOM 0 HB3 LYS P 50 9.786 1.003 7.461 1.00 0.00 H new ATOM 0 HG2 LYS P 50 12.229 1.133 7.947 1.00 0.00 H new ATOM 0 HG3 LYS P 50 12.250 2.814 7.453 1.00 0.00 H new ATOM 0 HD2 LYS P 50 10.644 3.394 9.262 1.00 0.00 H new ATOM 0 HD3 LYS P 50 10.536 1.709 9.732 1.00 0.00 H new ATOM 0 HE2 LYS P 50 12.044 2.738 11.286 1.00 0.00 H new ATOM 0 HE3 LYS P 50 13.035 1.760 10.221 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 14.014 3.924 10.587 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 13.588 3.751 8.953 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 12.628 4.698 9.985 1.00 0.00 H new ATOM 889 N ASN P 51 10.838 -1.044 5.549 1.00 0.00 N ATOM 890 CA ASN P 51 11.442 -2.372 5.374 1.00 0.00 C ATOM 891 C ASN P 51 11.893 -2.619 3.921 1.00 0.00 C ATOM 892 O ASN P 51 13.006 -3.097 3.695 1.00 0.00 O ATOM 893 CB ASN P 51 10.460 -3.454 5.860 1.00 0.00 C ATOM 894 CG ASN P 51 10.468 -3.601 7.373 1.00 0.00 C ATOM 895 OD1 ASN P 51 11.197 -4.406 7.934 1.00 0.00 O ATOM 896 ND2 ASN P 51 9.683 -2.827 8.087 1.00 0.00 N ATOM 0 H ASN P 51 9.833 -1.074 5.722 1.00 0.00 H new ATOM 0 HA ASN P 51 12.346 -2.421 5.981 1.00 0.00 H new ATOM 0 HB2 ASN P 51 9.453 -3.204 5.527 1.00 0.00 H new ATOM 0 HB3 ASN P 51 10.719 -4.409 5.403 1.00 0.00 H new ATOM 0 HD21 ASN P 51 9.684 -2.899 9.104 1.00 0.00 H new ATOM 0 HD22 ASN P 51 9.073 -2.154 7.624 1.00 0.00 H new ATOM 903 N ARG P 52 11.077 -2.239 2.928 1.00 0.00 N ATOM 904 CA ARG P 52 11.401 -2.356 1.496 1.00 0.00 C ATOM 905 C ARG P 52 12.661 -1.569 1.127 1.00 0.00 C ATOM 906 O ARG P 52 13.512 -2.109 0.427 1.00 0.00 O ATOM 907 CB ARG P 52 10.176 -1.925 0.667 1.00 0.00 C ATOM 908 CG ARG P 52 10.393 -1.899 -0.858 1.00 0.00 C ATOM 909 CD ARG P 52 10.897 -3.207 -1.482 1.00 0.00 C ATOM 910 NE ARG P 52 9.958 -4.329 -1.281 1.00 0.00 N ATOM 911 CZ ARG P 52 9.793 -5.366 -2.083 1.00 0.00 C ATOM 912 NH1 ARG P 52 10.459 -5.529 -3.186 1.00 0.00 N ATOM 913 NH2 ARG P 52 8.934 -6.301 -1.819 1.00 0.00 N ATOM 0 H ARG P 52 10.156 -1.834 3.099 1.00 0.00 H new ATOM 0 HA ARG P 52 11.630 -3.397 1.266 1.00 0.00 H new ATOM 0 HB2 ARG P 52 9.351 -2.601 0.889 1.00 0.00 H new ATOM 0 HB3 ARG P 52 9.869 -0.931 0.991 1.00 0.00 H new ATOM 0 HG2 ARG P 52 9.451 -1.630 -1.336 1.00 0.00 H new ATOM 0 HG3 ARG P 52 11.106 -1.108 -1.091 1.00 0.00 H new ATOM 0 HD2 ARG P 52 11.057 -3.058 -2.550 1.00 0.00 H new ATOM 0 HD3 ARG P 52 11.863 -3.464 -1.048 1.00 0.00 H new ATOM 0 HE ARG P 52 9.380 -4.301 -0.441 1.00 0.00 H new ATOM 0 HH11 ARG P 52 11.151 -4.836 -3.471 1.00 0.00 H new ATOM 0 HH12 ARG P 52 10.290 -6.350 -3.767 1.00 0.00 H new ATOM 0 HH21 ARG P 52 8.365 -6.247 -0.974 1.00 0.00 H new ATOM 0 HH22 ARG P 52 8.827 -7.090 -2.456 1.00 0.00 H new