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= 0.381 K(o=2.8,f=-10!) USER MOD Set 1.2: P 38 LYS NZ :NH3+ -141:sc= 2.37 (180deg=0.586) USER MOD Single : P 10 THR OG1 : rot -39:sc= 0.0853 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= -0.458 X(o=-0.46,f=-0.24) USER MOD Single : P 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 23 GLN : amide:sc= 0.537 K(o=0.54,f=-0.6) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc=-0.00276 USER MOD Single : P 36 SER OG : rot 65:sc= 1.22 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -0.294 X(o=-0.29,f=-0.29) 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 -14.693 -5.064 0.786 1.00 0.00 N ATOM 159 CA THR P 10 -16.031 -5.457 0.251 1.00 0.00 C ATOM 160 C THR P 10 -16.583 -4.403 -0.668 1.00 0.00 C ATOM 161 O THR P 10 -16.273 -3.246 -0.440 1.00 0.00 O ATOM 162 CB THR P 10 -16.967 -5.820 1.346 1.00 0.00 C ATOM 163 OG1 THR P 10 -17.175 -4.659 2.119 1.00 0.00 O ATOM 164 CG2 THR P 10 -16.450 -7.050 2.166 1.00 0.00 C ATOM 0 HA THR P 10 -15.904 -6.355 -0.353 1.00 0.00 H new ATOM 0 HB THR P 10 -17.927 -6.153 0.951 1.00 0.00 H new ATOM 0 HG1 THR P 10 -16.333 -4.164 2.199 1.00 0.00 H new ATOM 0 HG21 THR P 10 -17.162 -7.285 2.958 1.00 0.00 H new ATOM 0 HG22 THR P 10 -16.346 -7.910 1.505 1.00 0.00 H new ATOM 0 HG23 THR P 10 -15.482 -6.812 2.607 1.00 0.00 H new ATOM 172 N SER P 11 -17.532 -4.742 -1.545 1.00 0.00 N ATOM 173 CA SER P 11 -18.253 -3.903 -2.498 1.00 0.00 C ATOM 174 C SER P 11 -18.909 -2.713 -1.709 1.00 0.00 C ATOM 175 O SER P 11 -18.983 -1.655 -2.283 1.00 0.00 O ATOM 176 CB SER P 11 -19.352 -4.665 -3.223 1.00 0.00 C ATOM 177 OG SER P 11 -18.849 -5.766 -3.905 1.00 0.00 O ATOM 0 H SER P 11 -17.844 -5.711 -1.609 1.00 0.00 H new ATOM 0 HA SER P 11 -17.541 -3.552 -3.245 1.00 0.00 H new ATOM 0 HB2 SER P 11 -20.102 -4.994 -2.504 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.854 -4.000 -3.926 1.00 0.00 H new ATOM 0 HG SER P 11 -19.582 -6.233 -4.358 1.00 0.00 H new ATOM 183 N SER P 12 -19.277 -2.945 -0.436 1.00 0.00 N ATOM 184 CA SER P 12 -19.897 -1.973 0.434 1.00 0.00 C ATOM 185 C SER P 12 -18.883 -0.960 0.908 1.00 0.00 C ATOM 186 O SER P 12 -19.253 0.214 1.000 1.00 0.00 O ATOM 187 CB SER P 12 -20.623 -2.682 1.575 1.00 0.00 C ATOM 188 OG SER P 12 -21.146 -4.038 1.337 1.00 0.00 O ATOM 0 H SER P 12 -19.139 -3.850 0.015 1.00 0.00 H new ATOM 0 HA SER P 12 -20.650 -1.411 -0.119 1.00 0.00 H new ATOM 0 HB2 SER P 12 -19.939 -2.734 2.422 1.00 0.00 H new ATOM 0 HB3 SER P 12 -21.459 -2.052 1.879 1.00 0.00 H new ATOM 0 HG SER P 12 -21.583 -4.368 2.150 1.00 0.00 H new ATOM 194 N GLN P 13 -17.690 -1.407 1.355 1.00 0.00 N ATOM 195 CA GLN P 13 -16.576 -0.485 1.650 1.00 0.00 C ATOM 196 C GLN P 13 -16.127 0.255 0.397 1.00 0.00 C ATOM 197 O GLN P 13 -16.010 1.424 0.488 1.00 0.00 O ATOM 198 CB GLN P 13 -15.385 -1.288 2.214 1.00 0.00 C ATOM 199 CG GLN P 13 -15.849 -1.726 3.601 1.00 0.00 C ATOM 200 CD GLN P 13 -14.815 -2.580 4.271 1.00 0.00 C ATOM 201 OE1 GLN P 13 -14.145 -3.403 3.650 1.00 0.00 O ATOM 202 NE2 GLN P 13 -14.671 -2.288 5.554 1.00 0.00 N ATOM 0 H GLN P 13 -17.476 -2.391 1.518 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.922 0.247 2.380 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -15.149 -2.146 1.584 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.484 -0.677 2.270 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -16.053 -0.848 4.214 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.784 -2.280 3.517 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -15.273 -1.589 5.989 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -13.958 -2.762 6.108 1.00 0.00 H new ATOM 211 N ILE P 14 -15.857 -0.426 -0.698 1.00 0.00 N ATOM 212 CA ILE P 14 -15.608 0.352 -1.987 1.00 0.00 C ATOM 213 C ILE P 14 -16.706 1.323 -2.288 1.00 0.00 C ATOM 214 O ILE P 14 -16.428 2.351 -2.894 1.00 0.00 O ATOM 215 CB ILE P 14 -15.191 -0.654 -3.067 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.924 -1.428 -2.629 1.00 0.00 C ATOM 217 CG2 ILE P 14 -15.155 -0.076 -4.432 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.988 -2.941 -3.106 1.00 0.00 C ATOM 0 H ILE P 14 -15.797 -1.442 -0.769 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.770 1.045 -1.906 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.976 -1.405 -3.159 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.038 -0.949 -3.046 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -13.827 -1.389 -1.544 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.852 -0.844 -5.144 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -16.145 0.294 -4.697 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -14.441 0.747 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -13.086 -3.462 -2.785 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.861 -3.424 -2.668 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -14.061 -2.977 -4.193 1.00 0.00 H new ATOM 230 N ALA P 15 -17.973 1.050 -1.842 1.00 0.00 N ATOM 231 CA ALA P 15 -19.054 1.969 -2.126 1.00 0.00 C ATOM 232 C ALA P 15 -18.871 3.297 -1.359 1.00 0.00 C ATOM 233 O ALA P 15 -18.915 4.414 -1.958 1.00 0.00 O ATOM 234 CB ALA P 15 -20.477 1.380 -1.761 1.00 0.00 C ATOM 0 H ALA P 15 -18.236 0.223 -1.305 1.00 0.00 H new ATOM 0 HA ALA P 15 -19.015 2.141 -3.202 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -21.246 2.115 -1.996 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.654 0.472 -2.338 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.512 1.146 -0.697 1.00 0.00 H new ATOM 240 N GLU P 16 -18.684 3.138 -0.076 1.00 0.00 N ATOM 241 CA GLU P 16 -18.443 4.230 0.925 1.00 0.00 C ATOM 242 C GLU P 16 -17.178 4.991 0.403 1.00 0.00 C ATOM 243 O GLU P 16 -17.264 6.197 0.262 1.00 0.00 O ATOM 244 CB GLU P 16 -18.095 3.670 2.302 1.00 0.00 C ATOM 245 CG GLU P 16 -19.033 3.319 3.411 1.00 0.00 C ATOM 246 CD GLU P 16 -20.348 4.119 3.673 1.00 0.00 C ATOM 247 OE1 GLU P 16 -21.280 3.528 4.324 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.548 5.264 3.215 1.00 0.00 O ATOM 0 H GLU P 16 -18.689 2.213 0.355 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.334 4.849 1.025 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.532 2.758 2.105 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.398 4.388 2.734 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -19.324 2.280 3.258 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -18.455 3.356 4.334 1.00 0.00 H new ATOM 255 N LEU P 17 -16.120 4.247 0.133 1.00 0.00 N ATOM 256 CA LEU P 17 -14.881 4.765 -0.278 1.00 0.00 C ATOM 257 C LEU P 17 -15.013 5.596 -1.589 1.00 0.00 C ATOM 258 O LEU P 17 -14.590 6.743 -1.525 1.00 0.00 O ATOM 259 CB LEU P 17 -13.865 3.620 -0.563 1.00 0.00 C ATOM 260 CG LEU P 17 -13.121 3.118 0.721 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.401 1.758 0.669 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.077 4.041 1.237 1.00 0.00 C ATOM 0 H LEU P 17 -16.128 3.230 0.205 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.531 5.400 0.536 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.391 2.782 -1.020 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -13.129 3.968 -1.288 1.00 0.00 H new ATOM 0 HG LEU P 17 -14.000 3.044 1.361 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.937 1.555 1.634 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -13.122 0.973 0.441 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.634 1.782 -0.105 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.617 3.610 2.126 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.315 4.193 0.472 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.531 4.998 1.492 1.00 0.00 H new ATOM 274 N GLU P 18 -15.640 5.079 -2.667 1.00 0.00 N ATOM 275 CA GLU P 18 -15.988 5.834 -3.812 1.00 0.00 C ATOM 276 C GLU P 18 -16.855 7.061 -3.602 1.00 0.00 C ATOM 277 O GLU P 18 -16.461 8.183 -3.922 1.00 0.00 O ATOM 278 CB GLU P 18 -16.726 4.938 -4.815 1.00 0.00 C ATOM 279 CG GLU P 18 -15.739 4.159 -5.802 1.00 0.00 C ATOM 280 CD GLU P 18 -16.470 3.502 -7.027 1.00 0.00 C ATOM 281 OE1 GLU P 18 -17.282 2.553 -6.887 1.00 0.00 O ATOM 282 OE2 GLU P 18 -16.352 4.064 -8.132 1.00 0.00 O ATOM 0 H GLU P 18 -15.910 4.097 -2.732 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.024 6.203 -4.163 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.331 4.214 -4.270 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.411 5.548 -5.403 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -14.983 4.853 -6.169 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.215 3.384 -5.243 1.00 0.00 H new ATOM 289 N GLN P 19 -17.967 7.014 -2.853 1.00 0.00 N ATOM 290 CA GLN P 19 -18.897 8.107 -2.561 1.00 0.00 C ATOM 291 C GLN P 19 -18.196 9.190 -1.807 1.00 0.00 C ATOM 292 O GLN P 19 -18.388 10.367 -2.078 1.00 0.00 O ATOM 293 CB GLN P 19 -20.060 7.549 -1.670 1.00 0.00 C ATOM 294 CG GLN P 19 -21.322 7.258 -2.572 1.00 0.00 C ATOM 295 CD GLN P 19 -21.305 5.938 -3.305 1.00 0.00 C ATOM 296 OE1 GLN P 19 -21.886 4.956 -2.895 1.00 0.00 O ATOM 297 NE2 GLN P 19 -20.780 5.817 -4.470 1.00 0.00 N ATOM 0 H GLN P 19 -18.258 6.146 -2.404 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.285 8.511 -3.496 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -19.741 6.636 -1.167 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -20.314 8.269 -0.892 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -22.212 7.294 -1.944 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.416 8.060 -3.305 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -20.274 6.599 -4.885 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -20.869 4.939 -4.981 1.00 0.00 H new ATOM 306 N HIS P 20 -17.356 8.868 -0.835 1.00 0.00 N ATOM 307 CA HIS P 20 -16.731 9.939 -0.075 1.00 0.00 C ATOM 308 C HIS P 20 -15.605 10.485 -0.943 1.00 0.00 C ATOM 309 O HIS P 20 -15.490 11.687 -1.022 1.00 0.00 O ATOM 310 CB HIS P 20 -16.516 9.530 1.375 1.00 0.00 C ATOM 311 CG HIS P 20 -17.785 9.387 2.142 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.712 10.406 2.401 1.00 0.00 N ATOM 313 CD2 HIS P 20 -18.356 8.224 2.586 1.00 0.00 C ATOM 314 CE1 HIS P 20 -19.790 9.906 3.075 1.00 0.00 C ATOM 315 NE2 HIS P 20 -19.596 8.591 3.157 1.00 0.00 N ATOM 0 H HIS P 20 -17.100 7.919 -0.562 1.00 0.00 H new ATOM 0 HA HIS P 20 -17.345 10.819 0.115 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -15.975 8.584 1.402 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -15.885 10.272 1.865 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -18.598 11.381 2.126 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -17.943 7.229 2.514 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.629 10.464 3.463 1.00 0.00 H new ATOM 323 N PHE P 21 -14.946 9.637 -1.709 1.00 0.00 N ATOM 324 CA PHE P 21 -14.011 10.126 -2.769 1.00 0.00 C ATOM 325 C PHE P 21 -14.737 11.054 -3.819 1.00 0.00 C ATOM 326 O PHE P 21 -14.089 11.983 -4.349 1.00 0.00 O ATOM 327 CB PHE P 21 -13.270 8.938 -3.471 1.00 0.00 C ATOM 328 CG PHE P 21 -12.852 9.086 -4.940 1.00 0.00 C ATOM 329 CD1 PHE P 21 -13.839 8.914 -5.911 1.00 0.00 C ATOM 330 CD2 PHE P 21 -11.515 9.491 -5.297 1.00 0.00 C ATOM 331 CE1 PHE P 21 -13.442 8.958 -7.269 1.00 0.00 C ATOM 332 CE2 PHE P 21 -11.157 9.580 -6.655 1.00 0.00 C ATOM 333 CZ PHE P 21 -12.164 9.235 -7.638 1.00 0.00 C ATOM 0 H PHE P 21 -15.020 8.622 -1.640 1.00 0.00 H new ATOM 0 HA PHE P 21 -13.258 10.738 -2.271 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -12.371 8.723 -2.893 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -13.913 8.061 -3.399 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -14.871 8.753 -5.636 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -10.794 9.724 -4.528 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -14.178 8.765 -8.036 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -10.168 9.894 -6.954 1.00 0.00 H new ATOM 0 HZ PHE P 21 -11.894 9.197 -8.683 1.00 0.00 H new ATOM 343 N LEU P 22 -16.033 10.933 -4.081 1.00 0.00 N ATOM 344 CA LEU P 22 -16.800 11.814 -4.982 1.00 0.00 C ATOM 345 C LEU P 22 -16.883 13.316 -4.504 1.00 0.00 C ATOM 346 O LEU P 22 -17.106 14.273 -5.295 1.00 0.00 O ATOM 347 CB LEU P 22 -18.217 11.239 -5.257 1.00 0.00 C ATOM 348 CG LEU P 22 -18.141 9.936 -6.082 1.00 0.00 C ATOM 349 CD1 LEU P 22 -19.506 9.318 -6.248 1.00 0.00 C ATOM 350 CD2 LEU P 22 -17.395 9.975 -7.465 1.00 0.00 C ATOM 0 H LEU P 22 -16.606 10.199 -3.664 1.00 0.00 H new ATOM 0 HA LEU P 22 -16.237 11.834 -5.915 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -18.723 11.045 -4.311 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -18.814 11.977 -5.792 1.00 0.00 H new ATOM 0 HG LEU P 22 -17.491 9.315 -5.465 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -19.422 8.402 -6.833 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -19.922 9.086 -5.268 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -20.162 10.019 -6.764 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -17.426 8.987 -7.923 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -17.883 10.695 -8.122 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -16.357 10.270 -7.310 1.00 0.00 H new ATOM 362 N GLN P 23 -16.789 13.443 -3.220 1.00 0.00 N ATOM 363 CA GLN P 23 -16.747 14.678 -2.445 1.00 0.00 C ATOM 364 C GLN P 23 -15.300 15.179 -2.295 1.00 0.00 C ATOM 365 O GLN P 23 -15.099 16.331 -1.901 1.00 0.00 O ATOM 366 CB GLN P 23 -17.350 14.573 -1.032 1.00 0.00 C ATOM 367 CG GLN P 23 -18.588 13.660 -0.811 1.00 0.00 C ATOM 368 CD GLN P 23 -19.549 13.753 -1.950 1.00 0.00 C ATOM 369 OE1 GLN P 23 -19.796 14.824 -2.412 1.00 0.00 O ATOM 370 NE2 GLN P 23 -19.995 12.604 -2.532 1.00 0.00 N ATOM 0 H GLN P 23 -16.734 12.622 -2.617 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.361 15.374 -3.016 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -16.562 14.228 -0.362 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.621 15.580 -0.714 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.262 12.627 -0.692 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.090 13.944 0.114 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -19.769 11.701 -2.116 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -20.555 12.648 -3.384 1.00 0.00 H new ATOM 379 N GLY P 24 -14.296 14.319 -2.519 1.00 0.00 N ATOM 380 CA GLY P 24 -12.877 14.776 -2.613 1.00 0.00 C ATOM 381 C GLY P 24 -11.833 13.771 -3.054 1.00 0.00 C ATOM 382 O GLY P 24 -11.776 12.712 -2.492 1.00 0.00 O ATOM 0 H GLY P 24 -14.423 13.314 -2.639 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -12.843 15.618 -3.304 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.583 15.155 -1.634 1.00 0.00 H new ATOM 386 N ARG P 25 -11.119 13.976 -4.163 1.00 0.00 N ATOM 387 CA ARG P 25 -10.226 13.126 -4.981 1.00 0.00 C ATOM 388 C ARG P 25 -8.841 12.893 -4.287 1.00 0.00 C ATOM 389 O ARG P 25 -8.132 12.033 -4.839 1.00 0.00 O ATOM 390 CB ARG P 25 -9.907 13.803 -6.329 1.00 0.00 C ATOM 391 CG ARG P 25 -11.139 14.033 -7.270 1.00 0.00 C ATOM 392 CD ARG P 25 -12.109 12.883 -7.431 1.00 0.00 C ATOM 393 NE ARG P 25 -13.227 13.064 -8.325 1.00 0.00 N ATOM 394 CZ ARG P 25 -14.366 13.721 -8.065 1.00 0.00 C ATOM 395 NH1 ARG P 25 -14.712 13.963 -6.836 1.00 0.00 N ATOM 396 NH2 ARG P 25 -15.262 13.995 -8.943 1.00 0.00 N ATOM 0 H ARG P 25 -11.158 14.904 -4.585 1.00 0.00 H new ATOM 0 HA ARG P 25 -10.757 12.183 -5.114 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -9.437 14.766 -6.131 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -9.175 13.194 -6.859 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -11.694 14.893 -6.896 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -10.764 14.300 -8.258 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -11.545 12.015 -7.772 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -12.505 12.639 -6.445 1.00 0.00 H new ATOM 0 HE ARG P 25 -13.142 12.648 -9.252 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -14.117 13.653 -6.068 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -15.579 14.463 -6.639 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -15.130 13.708 -9.913 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -16.106 14.499 -8.671 1.00 0.00 H new ATOM 410 N TYR P 26 -8.562 13.653 -3.164 1.00 0.00 N ATOM 411 CA TYR P 26 -7.336 13.585 -2.359 1.00 0.00 C ATOM 412 C TYR P 26 -7.639 13.484 -0.836 1.00 0.00 C ATOM 413 O TYR P 26 -8.443 14.311 -0.381 1.00 0.00 O ATOM 414 CB TYR P 26 -6.448 14.852 -2.483 1.00 0.00 C ATOM 415 CG TYR P 26 -6.223 15.407 -3.856 1.00 0.00 C ATOM 416 CD1 TYR P 26 -7.152 16.246 -4.492 1.00 0.00 C ATOM 417 CD2 TYR P 26 -5.215 14.895 -4.664 1.00 0.00 C ATOM 418 CE1 TYR P 26 -6.967 16.619 -5.888 1.00 0.00 C ATOM 419 CE2 TYR P 26 -4.987 15.275 -5.970 1.00 0.00 C ATOM 420 CZ TYR P 26 -5.893 16.138 -6.624 1.00 0.00 C ATOM 421 OH TYR P 26 -5.654 16.437 -7.967 1.00 0.00 O ATOM 0 H TYR P 26 -9.223 14.343 -2.806 1.00 0.00 H new ATOM 0 HA TYR P 26 -6.829 12.702 -2.747 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -6.894 15.637 -1.872 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -5.475 14.624 -2.048 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -8.006 16.616 -3.945 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -4.564 14.146 -4.239 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -7.678 17.282 -6.359 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -4.115 14.912 -6.493 1.00 0.00 H new ATOM 0 HH TYR P 26 -4.838 15.982 -8.263 1.00 0.00 H new ATOM 431 N LEU P 27 -6.924 12.600 -0.111 1.00 0.00 N ATOM 432 CA LEU P 27 -7.113 12.475 1.269 1.00 0.00 C ATOM 433 C LEU P 27 -6.304 13.553 1.985 1.00 0.00 C ATOM 434 O LEU P 27 -5.327 14.094 1.470 1.00 0.00 O ATOM 435 CB LEU P 27 -6.855 11.062 1.861 1.00 0.00 C ATOM 436 CG LEU P 27 -7.852 9.903 1.669 1.00 0.00 C ATOM 437 CD1 LEU P 27 -7.587 8.723 2.573 1.00 0.00 C ATOM 438 CD2 LEU P 27 -9.262 10.377 1.814 1.00 0.00 C ATOM 0 H LEU P 27 -6.216 11.978 -0.501 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.179 12.621 1.444 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.899 10.724 1.462 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -6.725 11.190 2.936 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.702 9.546 0.650 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -8.327 7.946 2.383 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.589 8.330 2.376 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -7.653 9.040 3.614 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -9.944 9.538 1.674 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -9.404 10.797 2.810 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.468 11.141 1.065 1.00 0.00 H new ATOM 450 N THR P 28 -6.863 13.812 3.179 1.00 0.00 N ATOM 451 CA THR P 28 -6.225 14.563 4.184 1.00 0.00 C ATOM 452 C THR P 28 -6.593 13.790 5.427 1.00 0.00 C ATOM 453 O THR P 28 -7.529 13.003 5.452 1.00 0.00 O ATOM 454 CB THR P 28 -6.888 15.976 4.319 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.268 15.857 4.431 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.585 16.707 3.013 1.00 0.00 C ATOM 0 H THR P 28 -7.791 13.482 3.443 1.00 0.00 H new ATOM 0 HA THR P 28 -5.160 14.700 3.998 1.00 0.00 H new ATOM 0 HB THR P 28 -6.508 16.496 5.199 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.667 16.748 4.516 1.00 0.00 H new ATOM 0 HG21 THR P 28 -7.023 17.705 3.044 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.506 16.788 2.884 1.00 0.00 H new ATOM 0 HG23 THR P 28 -7.010 16.150 2.178 1.00 0.00 H new ATOM 464 N ALA P 29 -5.940 14.003 6.507 1.00 0.00 N ATOM 465 CA ALA P 29 -6.062 13.266 7.788 1.00 0.00 C ATOM 466 C ALA P 29 -7.493 13.308 8.277 1.00 0.00 C ATOM 467 O ALA P 29 -7.960 12.226 8.669 1.00 0.00 O ATOM 468 CB ALA P 29 -5.021 13.985 8.749 1.00 0.00 C ATOM 0 H ALA P 29 -5.243 14.746 6.563 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.835 12.202 7.718 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.039 13.506 9.728 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.020 13.906 8.325 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.289 15.036 8.854 1.00 0.00 H new ATOM 474 N PRO P 30 -8.230 14.461 8.223 1.00 0.00 N ATOM 475 CA PRO P 30 -9.673 14.426 8.441 1.00 0.00 C ATOM 476 C PRO P 30 -10.538 13.547 7.460 1.00 0.00 C ATOM 477 O PRO P 30 -11.426 12.859 7.911 1.00 0.00 O ATOM 478 CB PRO P 30 -10.091 15.899 8.272 1.00 0.00 C ATOM 479 CG PRO P 30 -8.909 16.699 7.854 1.00 0.00 C ATOM 480 CD PRO P 30 -7.710 15.817 8.229 1.00 0.00 C ATOM 0 HA PRO P 30 -9.858 13.962 9.410 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -10.883 15.981 7.527 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -10.493 16.285 9.209 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -8.929 16.911 6.785 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -8.875 17.659 8.369 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -6.896 15.931 7.513 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.314 16.084 9.209 1.00 0.00 H new ATOM 488 N ARG P 31 -10.219 13.600 6.134 1.00 0.00 N ATOM 489 CA ARG P 31 -11.045 12.922 5.106 1.00 0.00 C ATOM 490 C ARG P 31 -10.912 11.402 5.393 1.00 0.00 C ATOM 491 O ARG P 31 -11.917 10.626 5.424 1.00 0.00 O ATOM 492 CB ARG P 31 -10.541 13.146 3.663 1.00 0.00 C ATOM 493 CG ARG P 31 -11.126 14.280 2.899 1.00 0.00 C ATOM 494 CD ARG P 31 -11.643 15.465 3.680 1.00 0.00 C ATOM 495 NE ARG P 31 -12.343 16.443 2.791 1.00 0.00 N ATOM 496 CZ ARG P 31 -12.035 17.657 2.384 1.00 0.00 C ATOM 497 NH1 ARG P 31 -10.924 18.257 2.624 1.00 0.00 N ATOM 498 NH2 ARG P 31 -12.841 18.349 1.599 1.00 0.00 N ATOM 0 H ARG P 31 -9.410 14.097 5.763 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.059 13.316 5.165 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.461 13.289 3.702 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.721 12.231 3.098 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.368 14.642 2.204 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.948 13.890 2.299 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -12.328 15.121 4.455 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -10.813 15.960 4.185 1.00 0.00 H new ATOM 0 HE ARG P 31 -13.234 16.103 2.429 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -10.199 17.790 3.169 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -10.767 19.201 2.270 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -13.726 17.945 1.294 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -12.578 19.288 1.298 1.00 0.00 H new ATOM 512 N LEU P 32 -9.643 10.986 5.539 1.00 0.00 N ATOM 513 CA LEU P 32 -9.211 9.697 5.955 1.00 0.00 C ATOM 514 C LEU P 32 -9.824 9.326 7.308 1.00 0.00 C ATOM 515 O LEU P 32 -10.460 8.282 7.283 1.00 0.00 O ATOM 516 CB LEU P 32 -7.641 9.799 6.042 1.00 0.00 C ATOM 517 CG LEU P 32 -6.848 8.427 6.047 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.476 8.665 6.736 1.00 0.00 C ATOM 519 CD2 LEU P 32 -7.700 7.327 6.649 1.00 0.00 C ATOM 0 H LEU P 32 -8.857 11.608 5.349 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.524 8.916 5.262 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.290 10.394 5.199 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.383 10.347 6.949 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.632 8.074 5.039 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.910 7.733 6.752 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -4.917 9.420 6.183 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.637 9.009 7.758 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -7.141 6.391 6.645 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -7.962 7.589 7.674 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -8.610 7.209 6.061 1.00 0.00 H new ATOM 531 N ALA P 33 -9.811 10.125 8.329 1.00 0.00 N ATOM 532 CA ALA P 33 -10.478 9.880 9.641 1.00 0.00 C ATOM 533 C ALA P 33 -12.037 9.583 9.459 1.00 0.00 C ATOM 534 O ALA P 33 -12.504 8.541 10.012 1.00 0.00 O ATOM 535 CB ALA P 33 -10.169 11.007 10.651 1.00 0.00 C ATOM 0 H ALA P 33 -9.320 11.019 8.304 1.00 0.00 H new ATOM 0 HA ALA P 33 -10.057 8.973 10.076 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -10.671 10.797 11.596 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -9.093 11.063 10.816 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -10.525 11.958 10.255 1.00 0.00 H new ATOM 541 N ASP P 34 -12.796 10.501 8.802 1.00 0.00 N ATOM 542 CA ASP P 34 -14.228 10.243 8.593 1.00 0.00 C ATOM 543 C ASP P 34 -14.528 8.908 7.836 1.00 0.00 C ATOM 544 O ASP P 34 -15.254 8.072 8.366 1.00 0.00 O ATOM 545 CB ASP P 34 -14.838 11.480 7.920 1.00 0.00 C ATOM 546 CG ASP P 34 -16.340 11.599 8.221 1.00 0.00 C ATOM 547 OD1 ASP P 34 -17.199 11.128 7.419 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.681 12.135 9.283 1.00 0.00 O ATOM 0 H ASP P 34 -12.451 11.385 8.427 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.705 10.085 9.560 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -14.324 12.376 8.268 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.685 11.422 6.842 1.00 0.00 H new ATOM 553 N LEU P 35 -13.881 8.700 6.672 1.00 0.00 N ATOM 554 CA LEU P 35 -14.019 7.418 5.971 1.00 0.00 C ATOM 555 C LEU P 35 -13.561 6.117 6.700 1.00 0.00 C ATOM 556 O LEU P 35 -14.239 5.135 6.613 1.00 0.00 O ATOM 557 CB LEU P 35 -13.307 7.487 4.579 1.00 0.00 C ATOM 558 CG LEU P 35 -14.039 7.001 3.274 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.455 6.957 3.374 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.657 7.932 2.090 1.00 0.00 C ATOM 0 H LEU P 35 -13.277 9.382 6.213 1.00 0.00 H new ATOM 0 HA LEU P 35 -15.101 7.311 5.900 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -13.021 8.526 4.417 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.385 6.911 4.662 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.705 5.976 3.113 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.876 6.611 2.430 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.742 6.272 4.172 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.835 7.954 3.597 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.164 7.596 1.185 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.961 8.954 2.318 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.579 7.900 1.935 1.00 0.00 H new ATOM 572 N SER P 36 -12.438 6.222 7.433 1.00 0.00 N ATOM 573 CA SER P 36 -11.966 5.221 8.258 1.00 0.00 C ATOM 574 C SER P 36 -12.995 4.831 9.281 1.00 0.00 C ATOM 575 O SER P 36 -13.066 3.590 9.563 1.00 0.00 O ATOM 576 CB SER P 36 -10.628 5.644 8.904 1.00 0.00 C ATOM 577 OG SER P 36 -10.324 4.794 10.066 1.00 0.00 O ATOM 0 H SER P 36 -11.851 7.056 7.431 1.00 0.00 H new ATOM 0 HA SER P 36 -11.773 4.333 7.656 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.824 5.569 8.171 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.681 6.688 9.214 1.00 0.00 H new ATOM 0 HG SER P 36 -10.185 3.871 9.769 1.00 0.00 H new ATOM 583 N ALA P 37 -13.781 5.717 9.902 1.00 0.00 N ATOM 584 CA ALA P 37 -14.869 5.419 10.749 1.00 0.00 C ATOM 585 C ALA P 37 -16.092 4.903 10.073 1.00 0.00 C ATOM 586 O ALA P 37 -16.717 4.016 10.610 1.00 0.00 O ATOM 587 CB ALA P 37 -15.147 6.722 11.483 1.00 0.00 C ATOM 0 H ALA P 37 -13.638 6.722 9.798 1.00 0.00 H new ATOM 0 HA ALA P 37 -14.602 4.591 11.405 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.983 6.583 12.168 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -14.262 7.018 12.047 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.395 7.500 10.761 1.00 0.00 H new ATOM 593 N LYS P 38 -16.415 5.403 8.883 1.00 0.00 N ATOM 594 CA LYS P 38 -17.591 4.859 8.170 1.00 0.00 C ATOM 595 C LYS P 38 -17.426 3.510 7.495 1.00 0.00 C ATOM 596 O LYS P 38 -18.312 2.666 7.543 1.00 0.00 O ATOM 597 CB LYS P 38 -18.063 5.890 7.154 1.00 0.00 C ATOM 598 CG LYS P 38 -18.713 7.164 7.686 1.00 0.00 C ATOM 599 CD LYS P 38 -19.423 7.825 6.587 1.00 0.00 C ATOM 600 CE LYS P 38 -20.764 7.182 6.366 1.00 0.00 C ATOM 601 NZ LYS P 38 -21.269 7.325 5.016 1.00 0.00 N ATOM 0 H LYS P 38 -15.913 6.149 8.401 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.327 4.666 8.951 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.205 6.179 6.547 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.775 5.403 6.488 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.405 6.926 8.494 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -17.956 7.829 8.101 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.553 8.883 6.814 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -18.830 7.766 5.675 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -20.691 6.121 6.605 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -21.483 7.617 7.060 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -22.294 7.496 5.045 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -20.797 8.127 4.552 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -21.078 6.454 4.480 1.00 0.00 H new ATOM 615 N LEU P 39 -16.378 3.261 6.734 1.00 0.00 N ATOM 616 CA LEU P 39 -15.994 1.955 6.294 1.00 0.00 C ATOM 617 C LEU P 39 -15.560 1.047 7.478 1.00 0.00 C ATOM 618 O LEU P 39 -15.370 -0.103 7.158 1.00 0.00 O ATOM 619 CB LEU P 39 -14.794 2.116 5.523 1.00 0.00 C ATOM 620 CG LEU P 39 -14.913 3.045 4.299 1.00 0.00 C ATOM 621 CD1 LEU P 39 -13.490 3.420 4.033 1.00 0.00 C ATOM 622 CD2 LEU P 39 -15.505 2.281 3.187 1.00 0.00 C ATOM 0 H LEU P 39 -15.755 3.996 6.399 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.838 1.516 5.763 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -14.012 2.503 6.176 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -14.467 1.134 5.182 1.00 0.00 H new ATOM 0 HG LEU P 39 -15.545 3.922 4.439 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -13.444 4.088 3.173 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -13.077 3.924 4.907 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -12.910 2.521 3.825 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -15.596 2.924 2.312 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -14.865 1.432 2.948 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -16.492 1.921 3.478 1.00 0.00 H new ATOM 634 N ALA P 40 -15.282 1.577 8.694 1.00 0.00 N ATOM 635 CA ALA P 40 -14.653 0.771 9.793 1.00 0.00 C ATOM 636 C ALA P 40 -13.374 0.051 9.330 1.00 0.00 C ATOM 637 O ALA P 40 -13.337 -1.204 9.152 1.00 0.00 O ATOM 638 CB ALA P 40 -15.758 -0.128 10.477 1.00 0.00 C ATOM 0 H ALA P 40 -15.477 2.546 8.946 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.277 1.426 10.579 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.306 -0.715 11.276 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.539 0.509 10.892 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -16.192 -0.798 9.735 1.00 0.00 H new ATOM 644 N LEU P 41 -12.329 0.841 9.001 1.00 0.00 N ATOM 645 CA LEU P 41 -11.034 0.270 8.522 1.00 0.00 C ATOM 646 C LEU P 41 -9.901 1.074 9.161 1.00 0.00 C ATOM 647 O LEU P 41 -9.956 2.234 9.431 1.00 0.00 O ATOM 648 CB LEU P 41 -10.949 0.292 7.028 1.00 0.00 C ATOM 649 CG LEU P 41 -11.769 -0.782 6.243 1.00 0.00 C ATOM 650 CD1 LEU P 41 -11.260 -0.670 4.774 1.00 0.00 C ATOM 651 CD2 LEU P 41 -11.555 -2.269 6.599 1.00 0.00 C ATOM 0 H LEU P 41 -12.346 1.859 9.054 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.956 -0.776 8.817 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -11.271 1.276 6.687 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -9.901 0.185 6.749 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.814 -0.567 6.464 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.786 -1.393 4.151 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.448 0.336 4.400 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -10.190 -0.875 4.743 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -12.193 -2.889 5.970 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -10.511 -2.536 6.433 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.809 -2.433 7.646 1.00 0.00 H new ATOM 663 N GLY P 42 -8.777 0.400 9.282 1.00 0.00 N ATOM 664 CA GLY P 42 -7.532 1.040 9.626 1.00 0.00 C ATOM 665 C GLY P 42 -7.163 2.079 8.657 1.00 0.00 C ATOM 666 O GLY P 42 -7.378 1.896 7.464 1.00 0.00 O ATOM 0 H GLY P 42 -8.704 -0.608 9.144 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.614 1.482 10.619 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.741 0.292 9.675 1.00 0.00 H new ATOM 670 N THR P 43 -6.532 3.150 9.103 1.00 0.00 N ATOM 671 CA THR P 43 -6.299 4.335 8.269 1.00 0.00 C ATOM 672 C THR P 43 -5.579 4.089 6.906 1.00 0.00 C ATOM 673 O THR P 43 -5.822 4.670 5.817 1.00 0.00 O ATOM 674 CB THR P 43 -5.608 5.589 8.992 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.419 5.154 9.582 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.471 6.182 10.068 1.00 0.00 C ATOM 0 H THR P 43 -6.164 3.232 10.051 1.00 0.00 H new ATOM 0 HA THR P 43 -7.337 4.594 8.062 1.00 0.00 H new ATOM 0 HB THR P 43 -5.438 6.356 8.236 1.00 0.00 H new ATOM 0 HG1 THR P 43 -3.980 5.908 10.028 1.00 0.00 H new ATOM 0 HG21 THR P 43 -5.955 7.027 10.524 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.411 6.522 9.634 1.00 0.00 H new ATOM 0 HG23 THR P 43 -6.674 5.428 10.828 1.00 0.00 H new ATOM 684 N ALA P 44 -4.645 3.261 6.921 1.00 0.00 N ATOM 685 CA ALA P 44 -3.783 2.903 5.803 1.00 0.00 C ATOM 686 C ALA P 44 -4.647 2.420 4.613 1.00 0.00 C ATOM 687 O ALA P 44 -4.334 2.748 3.470 1.00 0.00 O ATOM 688 CB ALA P 44 -2.789 1.881 6.194 1.00 0.00 C ATOM 0 H ALA P 44 -4.406 2.746 7.768 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.225 3.788 5.496 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -2.162 1.637 5.337 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -2.166 2.269 7.000 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.305 0.983 6.534 1.00 0.00 H new ATOM 694 N GLN P 45 -5.680 1.621 4.955 1.00 0.00 N ATOM 695 CA GLN P 45 -6.626 1.086 3.974 1.00 0.00 C ATOM 696 C GLN P 45 -7.321 2.173 3.197 1.00 0.00 C ATOM 697 O GLN P 45 -7.489 2.017 1.986 1.00 0.00 O ATOM 698 CB GLN P 45 -7.674 0.164 4.567 1.00 0.00 C ATOM 699 CG GLN P 45 -7.135 -1.255 4.878 1.00 0.00 C ATOM 700 CD GLN P 45 -6.008 -1.290 5.944 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.795 -1.323 5.656 1.00 0.00 O ATOM 702 NE2 GLN P 45 -6.293 -1.517 7.196 1.00 0.00 N ATOM 0 H GLN P 45 -5.874 1.335 5.915 1.00 0.00 H new ATOM 0 HA GLN P 45 -6.002 0.496 3.303 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -8.061 0.607 5.484 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -8.511 0.083 3.874 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.962 -1.878 5.219 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.761 -1.699 3.956 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -7.264 -1.507 7.508 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -5.545 -1.705 7.863 1.00 0.00 H new ATOM 711 N VAL P 46 -7.663 3.373 3.745 1.00 0.00 N ATOM 712 CA VAL P 46 -8.333 4.414 2.983 1.00 0.00 C ATOM 713 C VAL P 46 -7.361 5.121 1.971 1.00 0.00 C ATOM 714 O VAL P 46 -7.647 5.321 0.829 1.00 0.00 O ATOM 715 CB VAL P 46 -9.011 5.514 3.902 1.00 0.00 C ATOM 716 CG1 VAL P 46 -10.040 6.328 3.058 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.729 4.823 5.042 1.00 0.00 C ATOM 0 H VAL P 46 -7.476 3.623 4.716 1.00 0.00 H new ATOM 0 HA VAL P 46 -9.118 3.899 2.429 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.252 6.189 4.297 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.508 7.085 3.687 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.527 6.813 2.227 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.805 5.656 2.669 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -10.200 5.570 5.681 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.492 4.156 4.640 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -9.013 4.245 5.626 1.00 0.00 H new ATOM 727 N LYS P 47 -6.197 5.586 2.411 1.00 0.00 N ATOM 728 CA LYS P 47 -5.144 6.077 1.539 1.00 0.00 C ATOM 729 C LYS P 47 -4.714 5.034 0.526 1.00 0.00 C ATOM 730 O LYS P 47 -4.580 5.414 -0.674 1.00 0.00 O ATOM 731 CB LYS P 47 -3.856 6.401 2.364 1.00 0.00 C ATOM 732 CG LYS P 47 -4.241 7.479 3.345 1.00 0.00 C ATOM 733 CD LYS P 47 -3.063 8.015 4.162 1.00 0.00 C ATOM 734 CE LYS P 47 -2.549 7.009 5.240 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.438 7.643 6.017 1.00 0.00 N ATOM 0 H LYS P 47 -5.958 5.632 3.401 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.555 6.957 1.045 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.494 5.514 2.884 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -3.051 6.739 1.711 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -4.701 8.305 2.802 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.995 7.086 4.026 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -2.244 8.262 3.486 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -3.362 8.941 4.653 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.362 6.728 5.909 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.199 6.094 4.763 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -1.093 6.976 6.736 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.660 7.890 5.372 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -1.788 8.504 6.483 1.00 0.00 H new ATOM 749 N ILE P 48 -4.439 3.791 0.913 1.00 0.00 N ATOM 750 CA ILE P 48 -4.045 2.792 -0.113 1.00 0.00 C ATOM 751 C ILE P 48 -5.081 2.467 -1.158 1.00 0.00 C ATOM 752 O ILE P 48 -4.753 2.095 -2.311 1.00 0.00 O ATOM 753 CB ILE P 48 -3.491 1.542 0.591 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.101 1.817 1.227 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.409 0.287 -0.268 1.00 0.00 C ATOM 756 CD1 ILE P 48 -0.968 1.774 0.198 1.00 0.00 C ATOM 0 H ILE P 48 -4.474 3.450 1.874 1.00 0.00 H new ATOM 0 HA ILE P 48 -3.265 3.261 -0.712 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.232 1.333 1.362 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -2.113 2.794 1.710 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -1.909 1.079 2.006 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -3.006 -0.534 0.325 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.405 0.023 -0.623 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.757 0.472 -1.122 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.018 1.973 0.694 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -0.936 0.788 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.143 2.530 -0.567 1.00 0.00 H new ATOM 768 N TRP P 49 -6.372 2.545 -0.756 1.00 0.00 N ATOM 769 CA TRP P 49 -7.485 2.522 -1.683 1.00 0.00 C ATOM 770 C TRP P 49 -7.327 3.715 -2.681 1.00 0.00 C ATOM 771 O TRP P 49 -7.534 3.531 -3.852 1.00 0.00 O ATOM 772 CB TRP P 49 -8.804 2.514 -1.056 1.00 0.00 C ATOM 773 CG TRP P 49 -9.866 2.362 -2.055 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.993 1.355 -2.953 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.731 3.397 -2.597 1.00 0.00 C ATOM 776 NE1 TRP P 49 -11.021 1.608 -3.834 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.500 2.850 -3.674 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.769 4.769 -2.367 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.406 3.726 -4.366 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.683 5.613 -2.994 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.465 5.124 -4.078 1.00 0.00 C ATOM 0 H TRP P 49 -6.651 2.625 0.222 1.00 0.00 H new ATOM 0 HA TRP P 49 -7.443 1.570 -2.213 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.861 1.699 -0.334 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.952 3.441 -0.503 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.371 0.472 -2.975 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.372 0.938 -4.519 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -10.060 5.197 -1.674 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.059 3.317 -5.123 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.798 6.633 -2.659 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.083 5.788 -4.664 1.00 0.00 H new ATOM 792 N PHE P 50 -7.125 4.966 -2.244 1.00 0.00 N ATOM 793 CA PHE P 50 -7.023 6.122 -3.109 1.00 0.00 C ATOM 794 C PHE P 50 -5.803 5.966 -4.048 1.00 0.00 C ATOM 795 O PHE P 50 -5.841 6.135 -5.273 1.00 0.00 O ATOM 796 CB PHE P 50 -6.933 7.378 -2.233 1.00 0.00 C ATOM 797 CG PHE P 50 -8.196 8.211 -1.983 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.362 9.540 -2.378 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.193 7.648 -1.093 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.528 10.287 -2.056 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.318 8.410 -0.747 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.423 9.803 -1.185 1.00 0.00 C ATOM 0 H PHE P 50 -7.027 5.194 -1.255 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.903 6.213 -3.746 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.544 7.073 -1.261 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.189 8.037 -2.681 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -7.578 10.017 -2.948 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -9.070 6.650 -0.700 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -9.693 11.250 -2.516 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -11.108 7.969 -0.157 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.215 10.434 -0.809 1.00 0.00 H new ATOM 812 N LYS P 51 -4.551 5.750 -3.530 1.00 0.00 N ATOM 813 CA LYS P 51 -3.351 5.402 -4.279 1.00 0.00 C ATOM 814 C LYS P 51 -3.647 4.246 -5.272 1.00 0.00 C ATOM 815 O LYS P 51 -3.392 4.339 -6.504 1.00 0.00 O ATOM 816 CB LYS P 51 -2.185 5.058 -3.340 1.00 0.00 C ATOM 817 CG LYS P 51 -1.789 6.164 -2.360 1.00 0.00 C ATOM 818 CD LYS P 51 -1.217 5.706 -1.059 1.00 0.00 C ATOM 819 CE LYS P 51 0.018 4.744 -1.243 1.00 0.00 C ATOM 820 NZ LYS P 51 1.224 5.218 -0.545 1.00 0.00 N ATOM 0 H LYS P 51 -4.370 5.824 -2.529 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.046 6.273 -4.859 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.449 4.167 -2.770 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -1.315 4.803 -3.945 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.060 6.812 -2.848 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.669 6.773 -2.154 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.912 6.574 -0.475 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -1.990 5.193 -0.487 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.243 3.752 -0.874 1.00 0.00 H new ATOM 0 HE3 LYS P 51 0.237 4.641 -2.306 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 2.002 4.546 -0.702 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.494 6.152 -0.913 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 1.029 5.291 0.474 1.00 0.00 H new