USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=10 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 :FLIP no HD1:sc= -0.381 F(o=-1.7,f=-0.16) USER MOD Set 1.2: P 38 LYS NZ :NH3+ -109:sc= 0.222 (180deg=0) USER MOD Single : P 10 THR OG1 : rot 180:sc= 0 USER MOD Single : P 11 SER OG : rot 180:sc= 0.0417 USER MOD Single : P 12 SER OG : rot 180:sc= 0 USER MOD Single : P 13 GLN : amide:sc= 0.193 X(o=0.19,f=0.57) USER MOD Single : P 19 GLN : amide:sc= -0.532 X(o=-0.53,f=-0.17) USER MOD Single : P 23 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot -170:sc= 0 USER MOD Single : P 36 SER OG : rot 44:sc= 1.28 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN :FLIP amide:sc= 0.0439 F(o=-0.97,f=0.044) 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 -14.970 -5.510 2.338 1.00 0.00 N ATOM 159 CA THR P 10 -16.254 -6.144 1.973 1.00 0.00 C ATOM 160 C THR P 10 -17.051 -5.204 1.109 1.00 0.00 C ATOM 161 O THR P 10 -16.814 -4.007 0.971 1.00 0.00 O ATOM 162 CB THR P 10 -17.076 -6.556 3.173 1.00 0.00 C ATOM 163 OG1 THR P 10 -17.600 -5.434 3.914 1.00 0.00 O ATOM 164 CG2 THR P 10 -16.368 -7.390 4.210 1.00 0.00 C ATOM 0 HA THR P 10 -16.015 -7.057 1.427 1.00 0.00 H new ATOM 0 HB THR P 10 -17.851 -7.148 2.687 1.00 0.00 H new ATOM 0 HG1 THR P 10 -18.123 -5.761 4.676 1.00 0.00 H new ATOM 0 HG21 THR P 10 -17.057 -7.624 5.021 1.00 0.00 H new ATOM 0 HG22 THR P 10 -16.017 -8.316 3.754 1.00 0.00 H new ATOM 0 HG23 THR P 10 -15.517 -6.834 4.605 1.00 0.00 H new ATOM 172 N SER P 11 -18.072 -5.758 0.503 1.00 0.00 N ATOM 173 CA SER P 11 -19.006 -5.086 -0.435 1.00 0.00 C ATOM 174 C SER P 11 -19.503 -3.721 0.075 1.00 0.00 C ATOM 175 O SER P 11 -19.370 -2.760 -0.662 1.00 0.00 O ATOM 176 CB SER P 11 -20.127 -6.031 -0.721 1.00 0.00 C ATOM 177 OG SER P 11 -19.631 -7.318 -0.940 1.00 0.00 O ATOM 0 H SER P 11 -18.306 -6.741 0.642 1.00 0.00 H new ATOM 0 HA SER P 11 -18.475 -4.849 -1.357 1.00 0.00 H new ATOM 0 HB2 SER P 11 -20.826 -6.041 0.115 1.00 0.00 H new ATOM 0 HB3 SER P 11 -20.682 -5.694 -1.596 1.00 0.00 H new ATOM 0 HG SER P 11 -20.375 -7.928 -1.125 1.00 0.00 H new ATOM 183 N SER P 12 -19.899 -3.664 1.379 1.00 0.00 N ATOM 184 CA SER P 12 -20.428 -2.398 2.033 1.00 0.00 C ATOM 185 C SER P 12 -19.329 -1.463 2.345 1.00 0.00 C ATOM 186 O SER P 12 -19.592 -0.247 2.343 1.00 0.00 O ATOM 187 CB SER P 12 -21.235 -2.719 3.280 1.00 0.00 C ATOM 188 OG SER P 12 -22.565 -2.891 2.909 1.00 0.00 O ATOM 0 H SER P 12 -19.868 -4.467 2.007 1.00 0.00 H new ATOM 0 HA SER P 12 -21.093 -1.911 1.320 1.00 0.00 H new ATOM 0 HB2 SER P 12 -20.854 -3.622 3.756 1.00 0.00 H new ATOM 0 HB3 SER P 12 -21.145 -1.913 4.008 1.00 0.00 H new ATOM 0 HG SER P 12 -23.101 -3.101 3.702 1.00 0.00 H new ATOM 194 N GLN P 13 -18.096 -1.923 2.502 1.00 0.00 N ATOM 195 CA GLN P 13 -16.973 -0.932 2.714 1.00 0.00 C ATOM 196 C GLN P 13 -16.773 -0.260 1.393 1.00 0.00 C ATOM 197 O GLN P 13 -16.852 0.979 1.363 1.00 0.00 O ATOM 198 CB GLN P 13 -15.738 -1.587 3.220 1.00 0.00 C ATOM 199 CG GLN P 13 -15.990 -2.103 4.577 1.00 0.00 C ATOM 200 CD GLN P 13 -14.820 -2.721 5.237 1.00 0.00 C ATOM 201 OE1 GLN P 13 -14.234 -3.675 4.774 1.00 0.00 O ATOM 202 NE2 GLN P 13 -14.390 -2.134 6.329 1.00 0.00 N ATOM 0 H GLN P 13 -17.825 -2.906 2.493 1.00 0.00 H new ATOM 0 HA GLN P 13 -17.223 -0.203 3.485 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -15.444 -2.400 2.556 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.913 -0.875 3.235 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -16.349 -1.284 5.200 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.791 -2.840 4.526 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -14.893 -1.332 6.708 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -13.553 -2.480 6.798 1.00 0.00 H new ATOM 211 N ILE P 14 -16.550 -1.070 0.361 1.00 0.00 N ATOM 212 CA ILE P 14 -16.335 -0.450 -0.982 1.00 0.00 C ATOM 213 C ILE P 14 -17.503 0.452 -1.372 1.00 0.00 C ATOM 214 O ILE P 14 -17.248 1.507 -1.922 1.00 0.00 O ATOM 215 CB ILE P 14 -16.039 -1.617 -2.000 1.00 0.00 C ATOM 216 CG1 ILE P 14 -14.743 -2.335 -1.679 1.00 0.00 C ATOM 217 CG2 ILE P 14 -15.980 -1.026 -3.387 1.00 0.00 C ATOM 218 CD1 ILE P 14 -14.566 -3.654 -2.334 1.00 0.00 C ATOM 0 H ILE P 14 -16.511 -2.089 0.398 1.00 0.00 H new ATOM 0 HA ILE P 14 -15.476 0.221 -0.979 1.00 0.00 H new ATOM 0 HB ILE P 14 -16.835 -2.359 -1.930 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.911 -1.692 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -14.682 -2.474 -0.600 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -15.776 -1.815 -4.110 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -16.934 -0.555 -3.623 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -15.187 -0.280 -3.431 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -13.608 -4.082 -2.038 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -15.371 -4.322 -2.030 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -14.588 -3.529 -3.417 1.00 0.00 H new ATOM 230 N ALA P 15 -18.771 0.151 -0.996 1.00 0.00 N ATOM 231 CA ALA P 15 -19.916 1.039 -1.249 1.00 0.00 C ATOM 232 C ALA P 15 -19.878 2.398 -0.523 1.00 0.00 C ATOM 233 O ALA P 15 -20.476 3.380 -1.042 1.00 0.00 O ATOM 234 CB ALA P 15 -21.221 0.366 -0.800 1.00 0.00 C ATOM 0 H ALA P 15 -19.020 -0.711 -0.512 1.00 0.00 H new ATOM 0 HA ALA P 15 -19.862 1.223 -2.322 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -22.060 1.034 -0.993 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -21.361 -0.562 -1.354 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -21.169 0.147 0.267 1.00 0.00 H new ATOM 240 N GLU P 16 -19.297 2.457 0.660 1.00 0.00 N ATOM 241 CA GLU P 16 -19.117 3.650 1.489 1.00 0.00 C ATOM 242 C GLU P 16 -18.044 4.536 0.921 1.00 0.00 C ATOM 243 O GLU P 16 -18.125 5.765 0.957 1.00 0.00 O ATOM 244 CB GLU P 16 -18.566 3.387 2.886 1.00 0.00 C ATOM 245 CG GLU P 16 -19.492 2.796 3.942 1.00 0.00 C ATOM 246 CD GLU P 16 -20.859 3.447 3.973 1.00 0.00 C ATOM 247 OE1 GLU P 16 -21.053 4.497 4.582 1.00 0.00 O ATOM 248 OE2 GLU P 16 -21.822 2.848 3.450 1.00 0.00 O ATOM 0 H GLU P 16 -18.911 1.623 1.103 1.00 0.00 H new ATOM 0 HA GLU P 16 -20.122 4.070 1.518 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.713 2.717 2.783 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -18.184 4.332 3.273 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -19.610 1.729 3.755 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -19.026 2.899 4.922 1.00 0.00 H new ATOM 255 N LEU P 17 -16.950 3.803 0.573 1.00 0.00 N ATOM 256 CA LEU P 17 -15.716 4.362 0.095 1.00 0.00 C ATOM 257 C LEU P 17 -16.076 5.166 -1.195 1.00 0.00 C ATOM 258 O LEU P 17 -15.738 6.331 -1.281 1.00 0.00 O ATOM 259 CB LEU P 17 -14.686 3.228 -0.209 1.00 0.00 C ATOM 260 CG LEU P 17 -13.879 2.776 1.010 1.00 0.00 C ATOM 261 CD1 LEU P 17 -13.189 1.445 1.084 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.799 3.826 1.265 1.00 0.00 C ATOM 0 H LEU P 17 -16.932 2.785 0.629 1.00 0.00 H new ATOM 0 HA LEU P 17 -15.252 5.011 0.838 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -15.217 2.369 -0.619 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -13.997 3.574 -0.980 1.00 0.00 H new ATOM 0 HG LEU P 17 -14.681 2.656 1.738 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -12.682 1.351 2.044 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -13.925 0.647 0.983 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -12.458 1.369 0.279 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -12.204 3.533 2.130 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -12.153 3.904 0.390 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -13.268 4.791 1.457 1.00 0.00 H new ATOM 274 N GLU P 18 -16.820 4.565 -2.104 1.00 0.00 N ATOM 275 CA GLU P 18 -17.449 5.184 -3.304 1.00 0.00 C ATOM 276 C GLU P 18 -18.316 6.406 -2.980 1.00 0.00 C ATOM 277 O GLU P 18 -17.957 7.474 -3.462 1.00 0.00 O ATOM 278 CB GLU P 18 -18.358 4.196 -4.077 1.00 0.00 C ATOM 279 CG GLU P 18 -17.638 2.989 -4.750 1.00 0.00 C ATOM 280 CD GLU P 18 -17.018 3.359 -6.068 1.00 0.00 C ATOM 281 OE1 GLU P 18 -16.492 4.486 -6.265 1.00 0.00 O ATOM 282 OE2 GLU P 18 -17.002 2.572 -7.032 1.00 0.00 O ATOM 0 H GLU P 18 -17.027 3.568 -2.040 1.00 0.00 H new ATOM 0 HA GLU P 18 -16.594 5.484 -3.910 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -19.108 3.808 -3.388 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -18.891 4.752 -4.848 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -16.865 2.610 -4.081 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -18.353 2.180 -4.901 1.00 0.00 H new ATOM 289 N GLN P 19 -19.273 6.328 -2.044 1.00 0.00 N ATOM 290 CA GLN P 19 -20.180 7.367 -1.712 1.00 0.00 C ATOM 291 C GLN P 19 -19.492 8.651 -1.161 1.00 0.00 C ATOM 292 O GLN P 19 -19.832 9.752 -1.572 1.00 0.00 O ATOM 293 CB GLN P 19 -21.241 7.033 -0.687 1.00 0.00 C ATOM 294 CG GLN P 19 -22.476 6.270 -1.337 1.00 0.00 C ATOM 295 CD GLN P 19 -23.281 7.066 -2.251 1.00 0.00 C ATOM 296 OE1 GLN P 19 -24.136 7.862 -1.904 1.00 0.00 O ATOM 297 NE2 GLN P 19 -23.129 6.879 -3.541 1.00 0.00 N ATOM 0 H GLN P 19 -19.419 5.486 -1.487 1.00 0.00 H new ATOM 0 HA GLN P 19 -20.644 7.524 -2.686 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.805 6.415 0.098 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -21.590 7.951 -0.214 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -22.103 5.397 -1.872 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -23.119 5.903 -0.537 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -22.426 6.223 -3.882 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -23.713 7.390 -4.203 1.00 0.00 H new ATOM 306 N HIS P 20 -18.479 8.544 -0.303 1.00 0.00 N ATOM 307 CA HIS P 20 -17.649 9.685 0.057 1.00 0.00 C ATOM 308 C HIS P 20 -16.588 10.111 -1.025 1.00 0.00 C ATOM 309 O HIS P 20 -16.298 11.268 -1.204 1.00 0.00 O ATOM 310 CB HIS P 20 -17.101 9.512 1.490 1.00 0.00 C ATOM 311 CG HIS P 20 -18.234 9.326 2.559 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.777 8.125 3.065 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -19.138 10.301 2.851 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -19.999 8.424 3.588 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -20.169 9.772 3.504 1.00 0.00 N flip ATOM 0 H HIS P 20 -18.215 7.672 0.156 1.00 0.00 H new ATOM 0 HA HIS P 20 -18.294 10.564 0.066 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.437 8.648 1.518 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.501 10.384 1.752 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -19.034 11.344 2.592 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.707 7.718 3.996 1.00 0.00 H new ATOM 0 HE2 HIS P 20 -20.960 10.293 3.881 1.00 0.00 H new ATOM 323 N PHE P 21 -15.898 9.199 -1.759 1.00 0.00 N ATOM 324 CA PHE P 21 -15.134 9.475 -2.981 1.00 0.00 C ATOM 325 C PHE P 21 -15.826 10.406 -4.031 1.00 0.00 C ATOM 326 O PHE P 21 -15.139 11.155 -4.730 1.00 0.00 O ATOM 327 CB PHE P 21 -14.756 8.147 -3.708 1.00 0.00 C ATOM 328 CG PHE P 21 -14.644 8.164 -5.185 1.00 0.00 C ATOM 329 CD1 PHE P 21 -15.774 7.950 -5.949 1.00 0.00 C ATOM 330 CD2 PHE P 21 -13.386 8.567 -5.794 1.00 0.00 C ATOM 331 CE1 PHE P 21 -15.683 8.031 -7.392 1.00 0.00 C ATOM 332 CE2 PHE P 21 -13.271 8.609 -7.187 1.00 0.00 C ATOM 333 CZ PHE P 21 -14.401 8.350 -7.966 1.00 0.00 C ATOM 0 H PHE P 21 -15.864 8.214 -1.495 1.00 0.00 H new ATOM 0 HA PHE P 21 -14.261 10.013 -2.612 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -13.802 7.807 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -15.500 7.397 -3.439 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -16.718 7.724 -5.475 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -12.544 8.833 -5.172 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -16.547 7.858 -8.017 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -12.324 8.838 -7.653 1.00 0.00 H new ATOM 0 HZ PHE P 21 -14.310 8.391 -9.041 1.00 0.00 H new ATOM 343 N LEU P 22 -17.172 10.373 -4.072 1.00 0.00 N ATOM 344 CA LEU P 22 -18.007 11.308 -4.865 1.00 0.00 C ATOM 345 C LEU P 22 -17.718 12.805 -4.498 1.00 0.00 C ATOM 346 O LEU P 22 -18.002 13.654 -5.325 1.00 0.00 O ATOM 347 CB LEU P 22 -19.514 10.897 -4.761 1.00 0.00 C ATOM 348 CG LEU P 22 -19.925 9.494 -5.154 1.00 0.00 C ATOM 349 CD1 LEU P 22 -21.408 9.284 -4.800 1.00 0.00 C ATOM 350 CD2 LEU P 22 -19.776 9.246 -6.686 1.00 0.00 C ATOM 0 H LEU P 22 -17.721 9.689 -3.550 1.00 0.00 H new ATOM 0 HA LEU P 22 -17.735 11.230 -5.918 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -19.826 11.053 -3.728 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -20.087 11.591 -5.376 1.00 0.00 H new ATOM 0 HG LEU P 22 -19.274 8.805 -4.616 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -21.710 8.275 -5.081 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -21.549 9.420 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -22.017 10.009 -5.340 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -20.082 8.227 -6.921 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -20.406 9.949 -7.231 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -18.736 9.389 -6.978 1.00 0.00 H new ATOM 362 N GLN P 23 -17.157 13.003 -3.302 1.00 0.00 N ATOM 363 CA GLN P 23 -16.809 14.319 -2.813 1.00 0.00 C ATOM 364 C GLN P 23 -15.343 14.788 -3.113 1.00 0.00 C ATOM 365 O GLN P 23 -15.053 15.979 -3.071 1.00 0.00 O ATOM 366 CB GLN P 23 -17.115 14.393 -1.265 1.00 0.00 C ATOM 367 CG GLN P 23 -18.452 13.834 -0.868 1.00 0.00 C ATOM 368 CD GLN P 23 -19.507 14.627 -1.546 1.00 0.00 C ATOM 369 OE1 GLN P 23 -19.645 15.826 -1.259 1.00 0.00 O ATOM 370 NE2 GLN P 23 -20.335 14.079 -2.335 1.00 0.00 N ATOM 0 H GLN P 23 -16.935 12.248 -2.653 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.430 15.019 -3.372 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -16.335 13.854 -0.727 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.061 15.434 -0.946 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.524 12.784 -1.152 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -18.577 13.881 0.214 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -20.232 13.094 -2.579 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -21.104 14.623 -2.726 1.00 0.00 H new ATOM 379 N GLY P 24 -14.541 13.800 -3.499 1.00 0.00 N ATOM 380 CA GLY P 24 -13.064 13.977 -3.799 1.00 0.00 C ATOM 381 C GLY P 24 -12.402 12.684 -4.232 1.00 0.00 C ATOM 382 O GLY P 24 -12.649 11.627 -3.661 1.00 0.00 O ATOM 0 H GLY P 24 -14.866 12.841 -3.622 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -12.943 14.724 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.560 14.361 -2.912 1.00 0.00 H new ATOM 386 N ARG P 25 -11.698 12.703 -5.375 1.00 0.00 N ATOM 387 CA ARG P 25 -11.089 11.487 -6.056 1.00 0.00 C ATOM 388 C ARG P 25 -9.853 10.887 -5.356 1.00 0.00 C ATOM 389 O ARG P 25 -9.355 9.809 -5.663 1.00 0.00 O ATOM 390 CB ARG P 25 -10.663 11.822 -7.538 1.00 0.00 C ATOM 391 CG ARG P 25 -11.941 12.291 -8.254 1.00 0.00 C ATOM 392 CD ARG P 25 -11.564 12.858 -9.651 1.00 0.00 C ATOM 393 NE ARG P 25 -11.234 11.853 -10.644 1.00 0.00 N ATOM 394 CZ ARG P 25 -10.036 11.545 -10.985 1.00 0.00 C ATOM 395 NH1 ARG P 25 -8.949 12.038 -10.409 1.00 0.00 N ATOM 396 NH2 ARG P 25 -9.912 10.583 -11.818 1.00 0.00 N ATOM 0 H ARG P 25 -11.517 13.568 -5.884 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.887 10.746 -6.011 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -9.898 12.598 -7.558 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.240 10.946 -8.029 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.638 11.460 -8.361 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -12.445 13.055 -7.662 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -12.396 13.456 -10.022 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -10.714 13.530 -9.538 1.00 0.00 H new ATOM 0 HE ARG P 25 -12.002 11.361 -11.100 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -9.036 12.707 -9.644 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -8.025 11.749 -10.731 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -10.741 10.106 -12.174 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -8.984 10.292 -12.127 1.00 0.00 H new ATOM 410 N TYR P 26 -9.237 11.633 -4.442 1.00 0.00 N ATOM 411 CA TYR P 26 -8.106 11.271 -3.586 1.00 0.00 C ATOM 412 C TYR P 26 -8.098 11.886 -2.204 1.00 0.00 C ATOM 413 O TYR P 26 -8.840 12.834 -1.962 1.00 0.00 O ATOM 414 CB TYR P 26 -6.750 11.531 -4.213 1.00 0.00 C ATOM 415 CG TYR P 26 -6.232 12.927 -4.431 1.00 0.00 C ATOM 416 CD1 TYR P 26 -4.953 13.212 -3.932 1.00 0.00 C ATOM 417 CD2 TYR P 26 -6.993 14.012 -4.958 1.00 0.00 C ATOM 418 CE1 TYR P 26 -4.364 14.452 -4.127 1.00 0.00 C ATOM 419 CE2 TYR P 26 -6.407 15.293 -5.079 1.00 0.00 C ATOM 420 CZ TYR P 26 -5.065 15.521 -4.718 1.00 0.00 C ATOM 421 OH TYR P 26 -4.664 16.871 -4.639 1.00 0.00 O ATOM 0 H TYR P 26 -9.542 12.590 -4.265 1.00 0.00 H new ATOM 0 HA TYR P 26 -8.271 10.199 -3.476 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -6.014 11.014 -3.598 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -6.753 11.040 -5.186 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -4.416 12.451 -3.385 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -8.017 13.855 -5.265 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -3.340 14.602 -3.817 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -7.000 16.113 -5.456 1.00 0.00 H new ATOM 0 HH TYR P 26 -5.304 17.431 -5.125 1.00 0.00 H new ATOM 431 N LEU P 27 -7.407 11.415 -1.241 1.00 0.00 N ATOM 432 CA LEU P 27 -7.418 11.643 0.181 1.00 0.00 C ATOM 433 C LEU P 27 -6.545 12.793 0.717 1.00 0.00 C ATOM 434 O LEU P 27 -5.569 13.257 0.168 1.00 0.00 O ATOM 435 CB LEU P 27 -6.995 10.423 0.986 1.00 0.00 C ATOM 436 CG LEU P 27 -7.672 9.100 0.899 1.00 0.00 C ATOM 437 CD1 LEU P 27 -9.189 9.233 1.030 1.00 0.00 C ATOM 438 CD2 LEU P 27 -7.380 8.451 -0.363 1.00 0.00 C ATOM 0 H LEU P 27 -6.682 10.732 -1.461 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.467 11.906 0.317 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.947 10.246 0.745 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -7.036 10.719 2.034 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.290 8.500 1.725 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -9.648 8.247 0.962 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -9.433 9.681 1.993 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -9.569 9.866 0.229 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -7.886 7.486 -0.402 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -7.729 9.077 -1.184 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -6.304 8.300 -0.454 1.00 0.00 H new ATOM 450 N THR P 28 -6.937 13.196 1.925 1.00 0.00 N ATOM 451 CA THR P 28 -6.116 13.898 2.929 1.00 0.00 C ATOM 452 C THR P 28 -6.406 13.153 4.252 1.00 0.00 C ATOM 453 O THR P 28 -7.363 12.366 4.323 1.00 0.00 O ATOM 454 CB THR P 28 -6.655 15.297 3.142 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.025 15.082 3.332 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.523 16.271 1.931 1.00 0.00 C ATOM 0 H THR P 28 -7.889 13.036 2.255 1.00 0.00 H new ATOM 0 HA THR P 28 -5.069 13.930 2.628 1.00 0.00 H new ATOM 0 HB THR P 28 -6.097 15.767 3.952 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.495 15.942 3.323 1.00 0.00 H new ATOM 0 HG21 THR P 28 -6.941 17.242 2.197 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.471 16.388 1.671 1.00 0.00 H new ATOM 0 HG23 THR P 28 -7.064 15.865 1.077 1.00 0.00 H new ATOM 464 N ALA P 29 -5.700 13.375 5.349 1.00 0.00 N ATOM 465 CA ALA P 29 -5.898 12.747 6.662 1.00 0.00 C ATOM 466 C ALA P 29 -7.426 12.869 7.211 1.00 0.00 C ATOM 467 O ALA P 29 -7.992 11.895 7.682 1.00 0.00 O ATOM 468 CB ALA P 29 -4.810 13.330 7.585 1.00 0.00 C ATOM 0 H ALA P 29 -4.924 14.037 5.355 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.778 11.665 6.610 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -4.908 12.898 8.581 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -3.825 13.093 7.182 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -4.926 14.412 7.646 1.00 0.00 H new ATOM 474 N PRO P 30 -8.122 14.023 7.091 1.00 0.00 N ATOM 475 CA PRO P 30 -9.547 14.119 7.452 1.00 0.00 C ATOM 476 C PRO P 30 -10.378 13.223 6.622 1.00 0.00 C ATOM 477 O PRO P 30 -11.237 12.542 7.214 1.00 0.00 O ATOM 478 CB PRO P 30 -10.026 15.615 7.316 1.00 0.00 C ATOM 479 CG PRO P 30 -8.749 16.187 6.591 1.00 0.00 C ATOM 480 CD PRO P 30 -7.491 15.323 6.918 1.00 0.00 C ATOM 0 HA PRO P 30 -9.664 13.798 8.487 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -10.935 15.719 6.723 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -10.218 16.090 8.278 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -8.914 16.204 5.514 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -8.579 17.217 6.903 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -6.759 15.328 6.110 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -6.975 15.660 7.817 1.00 0.00 H new ATOM 488 N ARG P 31 -10.112 13.038 5.276 1.00 0.00 N ATOM 489 CA ARG P 31 -10.825 12.079 4.406 1.00 0.00 C ATOM 490 C ARG P 31 -10.442 10.604 4.744 1.00 0.00 C ATOM 491 O ARG P 31 -11.311 9.782 5.033 1.00 0.00 O ATOM 492 CB ARG P 31 -10.538 12.324 2.889 1.00 0.00 C ATOM 493 CG ARG P 31 -11.432 13.216 2.042 1.00 0.00 C ATOM 494 CD ARG P 31 -11.584 14.589 2.648 1.00 0.00 C ATOM 495 NE ARG P 31 -11.827 15.544 1.505 1.00 0.00 N ATOM 496 CZ ARG P 31 -12.780 16.422 1.394 1.00 0.00 C ATOM 497 NH1 ARG P 31 -13.737 16.728 2.277 1.00 0.00 N ATOM 498 NH2 ARG P 31 -12.804 17.065 0.293 1.00 0.00 N ATOM 0 H ARG P 31 -9.390 13.563 4.783 1.00 0.00 H new ATOM 0 HA ARG P 31 -11.886 12.241 4.598 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.529 12.731 2.820 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.521 11.346 2.408 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -11.013 13.305 1.040 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -12.413 12.754 1.937 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -12.415 14.611 3.353 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -10.688 14.869 3.202 1.00 0.00 H new ATOM 0 HE ARG P 31 -11.167 15.495 0.729 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -13.777 16.243 3.174 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -14.426 17.446 2.054 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -12.105 16.873 -0.425 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -13.522 17.771 0.130 1.00 0.00 H new ATOM 512 N LEU P 32 -9.158 10.308 4.693 1.00 0.00 N ATOM 513 CA LEU P 32 -8.642 8.985 5.086 1.00 0.00 C ATOM 514 C LEU P 32 -9.258 8.533 6.491 1.00 0.00 C ATOM 515 O LEU P 32 -9.706 7.400 6.573 1.00 0.00 O ATOM 516 CB LEU P 32 -7.085 9.148 5.193 1.00 0.00 C ATOM 517 CG LEU P 32 -6.275 7.863 5.293 1.00 0.00 C ATOM 518 CD1 LEU P 32 -6.116 7.422 3.856 1.00 0.00 C ATOM 519 CD2 LEU P 32 -4.920 8.202 5.961 1.00 0.00 C ATOM 0 H LEU P 32 -8.439 10.961 4.383 1.00 0.00 H new ATOM 0 HA LEU P 32 -8.916 8.218 4.361 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -6.739 9.703 4.321 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -6.865 9.760 6.068 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.733 7.075 5.891 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -5.541 6.497 3.821 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -7.099 7.256 3.416 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.593 8.196 3.294 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -4.319 7.296 6.045 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -4.389 8.935 5.354 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -5.097 8.613 6.955 1.00 0.00 H new ATOM 531 N ALA P 33 -9.231 9.415 7.520 1.00 0.00 N ATOM 532 CA ALA P 33 -9.655 9.064 8.894 1.00 0.00 C ATOM 533 C ALA P 33 -11.188 8.928 9.036 1.00 0.00 C ATOM 534 O ALA P 33 -11.673 7.933 9.630 1.00 0.00 O ATOM 535 CB ALA P 33 -9.226 10.206 9.796 1.00 0.00 C ATOM 0 H ALA P 33 -8.917 10.381 7.421 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.206 8.105 9.151 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -9.520 9.989 10.823 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.143 10.323 9.745 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -9.706 11.128 9.469 1.00 0.00 H new ATOM 541 N ASP P 34 -11.975 9.844 8.425 1.00 0.00 N ATOM 542 CA ASP P 34 -13.421 9.832 8.499 1.00 0.00 C ATOM 543 C ASP P 34 -14.090 8.607 7.873 1.00 0.00 C ATOM 544 O ASP P 34 -15.011 8.009 8.339 1.00 0.00 O ATOM 545 CB ASP P 34 -13.884 11.159 7.912 1.00 0.00 C ATOM 546 CG ASP P 34 -15.406 11.363 7.998 1.00 0.00 C ATOM 547 OD1 ASP P 34 -15.962 11.559 6.853 1.00 0.00 O ATOM 548 OD2 ASP P 34 -15.959 11.522 9.113 1.00 0.00 O ATOM 0 H ASP P 34 -11.602 10.612 7.866 1.00 0.00 H new ATOM 0 HA ASP P 34 -13.737 9.735 9.538 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.385 11.974 8.436 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -13.575 11.214 6.868 1.00 0.00 H new ATOM 553 N LEU P 35 -13.621 8.208 6.690 1.00 0.00 N ATOM 554 CA LEU P 35 -13.896 6.904 6.121 1.00 0.00 C ATOM 555 C LEU P 35 -13.415 5.759 7.035 1.00 0.00 C ATOM 556 O LEU P 35 -14.183 4.838 7.222 1.00 0.00 O ATOM 557 CB LEU P 35 -13.495 6.876 4.629 1.00 0.00 C ATOM 558 CG LEU P 35 -14.445 6.686 3.455 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.806 7.310 3.678 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.751 7.246 2.198 1.00 0.00 C ATOM 0 H LEU P 35 -13.033 8.795 6.099 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.968 6.708 6.093 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.981 7.819 4.444 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.751 6.085 4.538 1.00 0.00 H new ATOM 0 HG LEU P 35 -14.652 5.623 3.333 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -16.433 7.138 2.803 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -16.273 6.860 4.554 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.693 8.382 3.838 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.407 7.125 1.336 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.534 8.304 2.343 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.821 6.705 2.025 1.00 0.00 H new ATOM 572 N SER P 36 -12.236 5.859 7.617 1.00 0.00 N ATOM 573 CA SER P 36 -11.625 4.852 8.553 1.00 0.00 C ATOM 574 C SER P 36 -12.558 4.547 9.751 1.00 0.00 C ATOM 575 O SER P 36 -12.697 3.360 10.072 1.00 0.00 O ATOM 576 CB SER P 36 -10.231 5.326 8.973 1.00 0.00 C ATOM 577 OG SER P 36 -9.569 4.420 9.931 1.00 0.00 O ATOM 0 H SER P 36 -11.629 6.665 7.465 1.00 0.00 H new ATOM 0 HA SER P 36 -11.506 3.900 8.035 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.606 5.424 8.085 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.311 6.318 9.418 1.00 0.00 H new ATOM 0 HG SER P 36 -9.692 3.492 9.642 1.00 0.00 H new ATOM 583 N ALA P 37 -13.199 5.591 10.206 1.00 0.00 N ATOM 584 CA ALA P 37 -14.202 5.474 11.237 1.00 0.00 C ATOM 585 C ALA P 37 -15.411 4.752 10.666 1.00 0.00 C ATOM 586 O ALA P 37 -15.696 3.750 11.277 1.00 0.00 O ATOM 587 CB ALA P 37 -14.546 6.844 11.762 1.00 0.00 C ATOM 0 H ALA P 37 -13.043 6.543 9.876 1.00 0.00 H new ATOM 0 HA ALA P 37 -13.829 4.890 12.078 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.304 6.756 12.541 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -13.652 7.310 12.177 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -14.932 7.459 10.949 1.00 0.00 H new ATOM 593 N LYS P 38 -15.987 5.239 9.569 1.00 0.00 N ATOM 594 CA LYS P 38 -17.347 4.868 9.193 1.00 0.00 C ATOM 595 C LYS P 38 -17.363 3.491 8.462 1.00 0.00 C ATOM 596 O LYS P 38 -18.317 2.754 8.790 1.00 0.00 O ATOM 597 CB LYS P 38 -17.954 5.989 8.278 1.00 0.00 C ATOM 598 CG LYS P 38 -18.307 7.198 9.201 1.00 0.00 C ATOM 599 CD LYS P 38 -18.885 8.403 8.478 1.00 0.00 C ATOM 600 CE LYS P 38 -18.011 8.859 7.307 1.00 0.00 C ATOM 601 NZ LYS P 38 -18.669 10.070 6.656 1.00 0.00 N ATOM 0 H LYS P 38 -15.534 5.890 8.927 1.00 0.00 H new ATOM 0 HA LYS P 38 -17.954 4.771 10.093 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.240 6.287 7.510 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.843 5.626 7.763 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.022 6.866 9.954 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -17.406 7.507 9.731 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.881 8.158 8.110 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -18.999 9.226 9.184 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -17.011 9.114 7.657 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -17.899 8.053 6.582 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -19.050 9.800 5.727 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -19.442 10.412 7.262 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -17.964 10.825 6.535 1.00 0.00 H new ATOM 615 N LEU P 39 -16.512 3.244 7.559 1.00 0.00 N ATOM 616 CA LEU P 39 -16.334 1.875 6.971 1.00 0.00 C ATOM 617 C LEU P 39 -15.827 0.903 8.098 1.00 0.00 C ATOM 618 O LEU P 39 -16.044 -0.270 7.854 1.00 0.00 O ATOM 619 CB LEU P 39 -15.274 1.925 5.862 1.00 0.00 C ATOM 620 CG LEU P 39 -15.372 2.773 4.612 1.00 0.00 C ATOM 621 CD1 LEU P 39 -16.163 4.101 4.752 1.00 0.00 C ATOM 622 CD2 LEU P 39 -13.911 3.200 4.393 1.00 0.00 C ATOM 0 H LEU P 39 -15.888 3.949 7.165 1.00 0.00 H new ATOM 0 HA LEU P 39 -17.283 1.528 6.561 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -14.343 2.214 6.349 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -15.149 0.898 5.519 1.00 0.00 H new ATOM 0 HG LEU P 39 -15.878 2.198 3.836 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -16.167 4.624 3.796 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -17.188 3.884 5.052 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -15.690 4.729 5.507 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -13.845 3.828 3.505 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -13.562 3.760 5.260 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -13.289 2.315 4.258 1.00 0.00 H new ATOM 634 N ALA P 40 -15.282 1.343 9.235 1.00 0.00 N ATOM 635 CA ALA P 40 -14.602 0.515 10.249 1.00 0.00 C ATOM 636 C ALA P 40 -13.431 -0.287 9.647 1.00 0.00 C ATOM 637 O ALA P 40 -13.349 -1.503 9.709 1.00 0.00 O ATOM 638 CB ALA P 40 -15.600 -0.440 11.016 1.00 0.00 C ATOM 0 H ALA P 40 -15.301 2.330 9.491 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.191 1.211 10.980 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.049 -1.027 11.751 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.358 0.157 11.523 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -16.082 -1.110 10.304 1.00 0.00 H new ATOM 644 N LEU P 41 -12.418 0.416 9.121 1.00 0.00 N ATOM 645 CA LEU P 41 -11.104 -0.161 8.732 1.00 0.00 C ATOM 646 C LEU P 41 -9.864 0.724 8.844 1.00 0.00 C ATOM 647 O LEU P 41 -9.956 1.923 9.141 1.00 0.00 O ATOM 648 CB LEU P 41 -11.240 -0.913 7.375 1.00 0.00 C ATOM 649 CG LEU P 41 -11.689 -0.184 6.094 1.00 0.00 C ATOM 650 CD1 LEU P 41 -11.032 1.090 5.914 1.00 0.00 C ATOM 651 CD2 LEU P 41 -11.460 -1.036 4.892 1.00 0.00 C ATOM 0 H LEU P 41 -12.480 1.419 8.947 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.869 -0.875 9.522 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -10.269 -1.360 7.162 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -11.940 -1.733 7.535 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.755 0.009 6.212 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.388 1.557 4.996 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.257 1.738 6.761 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.955 0.938 5.849 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.784 -0.501 4.000 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -10.399 -1.270 4.809 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -12.029 -1.961 4.988 1.00 0.00 H new ATOM 663 N GLY P 42 -8.630 0.217 8.803 1.00 0.00 N ATOM 664 CA GLY P 42 -7.463 1.097 9.062 1.00 0.00 C ATOM 665 C GLY P 42 -7.371 2.248 7.977 1.00 0.00 C ATOM 666 O GLY P 42 -7.839 2.196 6.836 1.00 0.00 O ATOM 0 H GLY P 42 -8.405 -0.758 8.602 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.546 1.535 10.057 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.547 0.506 9.050 1.00 0.00 H new ATOM 670 N THR P 43 -6.843 3.422 8.400 1.00 0.00 N ATOM 671 CA THR P 43 -6.605 4.588 7.450 1.00 0.00 C ATOM 672 C THR P 43 -5.805 4.224 6.239 1.00 0.00 C ATOM 673 O THR P 43 -6.180 4.653 5.162 1.00 0.00 O ATOM 674 CB THR P 43 -5.912 5.695 8.112 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.858 5.218 8.928 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.788 6.705 8.869 1.00 0.00 C ATOM 0 H THR P 43 -6.572 3.607 9.366 1.00 0.00 H new ATOM 0 HA THR P 43 -7.606 4.885 7.137 1.00 0.00 H new ATOM 0 HB THR P 43 -5.511 6.280 7.284 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.409 5.975 9.358 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.156 7.474 9.313 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.490 7.169 8.176 1.00 0.00 H new ATOM 0 HG23 THR P 43 -7.340 6.190 9.655 1.00 0.00 H new ATOM 684 N ALA P 44 -4.863 3.305 6.337 1.00 0.00 N ATOM 685 CA ALA P 44 -4.011 3.008 5.160 1.00 0.00 C ATOM 686 C ALA P 44 -4.817 2.302 4.083 1.00 0.00 C ATOM 687 O ALA P 44 -4.596 2.494 2.896 1.00 0.00 O ATOM 688 CB ALA P 44 -2.907 2.146 5.632 1.00 0.00 C ATOM 0 H ALA P 44 -4.659 2.761 7.175 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.623 3.927 4.722 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -2.253 1.902 4.795 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -2.336 2.672 6.397 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.317 1.227 6.052 1.00 0.00 H new ATOM 694 N GLN P 45 -5.759 1.412 4.430 1.00 0.00 N ATOM 695 CA GLN P 45 -6.659 0.807 3.466 1.00 0.00 C ATOM 696 C GLN P 45 -7.470 1.840 2.631 1.00 0.00 C ATOM 697 O GLN P 45 -7.768 1.653 1.443 1.00 0.00 O ATOM 698 CB GLN P 45 -7.667 -0.091 4.222 1.00 0.00 C ATOM 699 CG GLN P 45 -7.283 -1.524 4.548 1.00 0.00 C ATOM 700 CD GLN P 45 -6.153 -1.585 5.580 1.00 0.00 C ATOM 701 OE1 GLN P 45 -6.192 -0.786 6.644 1.00 0.00 O flip ATOM 702 NE2 GLN P 45 -5.238 -2.390 5.464 1.00 0.00 N flip ATOM 0 H GLN P 45 -5.909 1.099 5.389 1.00 0.00 H new ATOM 0 HA GLN P 45 -6.037 0.243 2.771 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.909 0.406 5.162 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -8.584 -0.123 3.633 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -8.154 -2.057 4.930 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.972 -2.034 3.636 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -5.201 -3.006 4.652 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -4.513 -2.445 6.180 1.00 0.00 H new ATOM 711 N VAL P 46 -7.761 3.001 3.269 1.00 0.00 N ATOM 712 CA VAL P 46 -8.565 4.037 2.607 1.00 0.00 C ATOM 713 C VAL P 46 -7.733 4.686 1.507 1.00 0.00 C ATOM 714 O VAL P 46 -8.229 4.761 0.393 1.00 0.00 O ATOM 715 CB VAL P 46 -9.225 5.028 3.604 1.00 0.00 C ATOM 716 CG1 VAL P 46 -10.253 5.875 2.838 1.00 0.00 C ATOM 717 CG2 VAL P 46 -10.125 4.345 4.672 1.00 0.00 C ATOM 0 H VAL P 46 -7.457 3.232 4.215 1.00 0.00 H new ATOM 0 HA VAL P 46 -9.428 3.574 2.128 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.392 5.561 4.063 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.728 6.578 3.523 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.751 6.426 2.043 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -11.011 5.223 2.404 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -10.549 5.104 5.330 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.931 3.803 4.176 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -9.527 3.648 5.260 1.00 0.00 H new ATOM 727 N LYS P 47 -6.462 5.034 1.790 1.00 0.00 N ATOM 728 CA LYS P 47 -5.419 5.440 0.857 1.00 0.00 C ATOM 729 C LYS P 47 -5.278 4.429 -0.267 1.00 0.00 C ATOM 730 O LYS P 47 -5.516 4.893 -1.373 1.00 0.00 O ATOM 731 CB LYS P 47 -4.097 5.504 1.681 1.00 0.00 C ATOM 732 CG LYS P 47 -3.389 6.865 1.801 1.00 0.00 C ATOM 733 CD LYS P 47 -2.592 7.012 3.113 1.00 0.00 C ATOM 734 CE LYS P 47 -2.291 8.461 3.160 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.586 8.980 4.370 1.00 0.00 N ATOM 0 H LYS P 47 -6.123 5.035 2.752 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.658 6.401 0.401 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -4.314 5.150 2.689 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -3.393 4.799 1.239 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -2.714 6.994 0.955 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.131 7.661 1.741 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -3.175 6.693 3.977 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -1.683 6.411 3.102 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -1.687 8.707 2.287 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -3.231 9.003 3.060 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -1.438 10.005 4.273 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -2.162 8.792 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -0.666 8.505 4.466 1.00 0.00 H new ATOM 749 N ILE P 48 -4.996 3.196 0.115 1.00 0.00 N ATOM 750 CA ILE P 48 -4.671 2.205 -0.936 1.00 0.00 C ATOM 751 C ILE P 48 -5.870 1.956 -1.848 1.00 0.00 C ATOM 752 O ILE P 48 -5.643 1.926 -3.034 1.00 0.00 O ATOM 753 CB ILE P 48 -4.103 0.869 -0.359 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.740 1.107 0.126 1.00 0.00 C ATOM 755 CG2 ILE P 48 -4.037 -0.230 -1.419 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.658 1.832 -0.783 1.00 0.00 C ATOM 0 H ILE P 48 -4.980 2.856 1.076 1.00 0.00 H new ATOM 0 HA ILE P 48 -3.872 2.640 -1.536 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.768 0.543 0.441 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -2.826 1.689 1.044 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.326 0.137 0.401 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -3.636 -1.141 -0.974 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -5.038 -0.424 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -3.390 0.090 -2.235 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.717 1.909 -0.238 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -1.503 1.255 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -2.010 2.831 -1.042 1.00 0.00 H new ATOM 768 N TRP P 49 -7.078 2.021 -1.378 1.00 0.00 N ATOM 769 CA TRP P 49 -8.293 1.985 -2.215 1.00 0.00 C ATOM 770 C TRP P 49 -8.439 3.082 -3.239 1.00 0.00 C ATOM 771 O TRP P 49 -8.215 2.797 -4.411 1.00 0.00 O ATOM 772 CB TRP P 49 -9.595 2.031 -1.331 1.00 0.00 C ATOM 773 CG TRP P 49 -10.811 1.886 -2.205 1.00 0.00 C ATOM 774 CD1 TRP P 49 -11.094 0.775 -2.940 1.00 0.00 C ATOM 775 CD2 TRP P 49 -11.792 2.831 -2.672 1.00 0.00 C ATOM 776 NE1 TRP P 49 -12.253 0.927 -3.638 1.00 0.00 N ATOM 777 CE2 TRP P 49 -12.707 2.208 -3.600 1.00 0.00 C ATOM 778 CE3 TRP P 49 -11.879 4.183 -2.398 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -13.743 2.959 -4.299 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -12.972 4.927 -2.920 1.00 0.00 C ATOM 781 CH2 TRP P 49 -13.849 4.338 -3.897 1.00 0.00 C ATOM 0 H TRP P 49 -7.278 2.103 -0.381 1.00 0.00 H new ATOM 0 HA TRP P 49 -8.172 1.046 -2.755 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -9.571 1.232 -0.590 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -9.640 2.972 -0.783 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -10.479 -0.112 -2.966 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -12.725 0.169 -4.131 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -11.126 4.668 -1.795 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -14.377 2.519 -5.054 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -13.145 5.938 -2.582 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -14.615 4.953 -4.346 1.00 0.00 H new ATOM 792 N PHE P 50 -8.622 4.349 -2.796 1.00 0.00 N ATOM 793 CA PHE P 50 -8.621 5.481 -3.723 1.00 0.00 C ATOM 794 C PHE P 50 -7.381 5.556 -4.631 1.00 0.00 C ATOM 795 O PHE P 50 -7.491 5.908 -5.835 1.00 0.00 O ATOM 796 CB PHE P 50 -8.591 6.842 -2.967 1.00 0.00 C ATOM 797 CG PHE P 50 -9.851 7.348 -2.247 1.00 0.00 C ATOM 798 CD1 PHE P 50 -10.380 8.614 -2.522 1.00 0.00 C ATOM 799 CD2 PHE P 50 -10.290 6.698 -1.061 1.00 0.00 C ATOM 800 CE1 PHE P 50 -11.368 9.177 -1.714 1.00 0.00 C ATOM 801 CE2 PHE P 50 -11.432 7.162 -0.330 1.00 0.00 C ATOM 802 CZ PHE P 50 -11.864 8.442 -0.633 1.00 0.00 C ATOM 0 H PHE P 50 -8.769 4.599 -1.818 1.00 0.00 H new ATOM 0 HA PHE P 50 -9.528 5.317 -4.305 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -7.795 6.783 -2.225 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -8.300 7.607 -3.687 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -10.016 9.166 -3.376 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -9.750 5.834 -0.703 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -11.745 10.168 -1.921 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -11.925 6.551 0.411 1.00 0.00 H new ATOM 0 HZ PHE P 50 -12.619 8.893 -0.006 1.00 0.00 H new ATOM 812 N LYS P 51 -6.195 5.302 -4.067 1.00 0.00 N ATOM 813 CA LYS P 51 -4.866 5.300 -4.728 1.00 0.00 C ATOM 814 C LYS P 51 -4.915 4.246 -5.891 1.00 0.00 C ATOM 815 O LYS P 51 -4.788 4.644 -7.063 1.00 0.00 O ATOM 816 CB LYS P 51 -3.663 5.202 -3.836 1.00 0.00 C ATOM 817 CG LYS P 51 -2.481 6.013 -4.463 1.00 0.00 C ATOM 818 CD LYS P 51 -1.271 6.119 -3.481 1.00 0.00 C ATOM 819 CE LYS P 51 -0.759 4.718 -3.111 1.00 0.00 C ATOM 820 NZ LYS P 51 0.462 4.756 -2.446 1.00 0.00 N ATOM 0 H LYS P 51 -6.123 5.077 -3.075 1.00 0.00 H new ATOM 0 HA LYS P 51 -4.696 6.297 -5.134 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -3.899 5.590 -2.845 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -3.375 4.158 -3.709 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -2.159 5.533 -5.387 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.825 7.013 -4.727 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.470 6.696 -3.942 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -1.571 6.653 -2.580 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -1.496 4.220 -2.482 1.00 0.00 H new ATOM 0 HE3 LYS P 51 -0.657 4.121 -4.017 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 0.764 3.787 -2.219 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.175 5.207 -3.054 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 0.362 5.303 -1.567 1.00 0.00 H new