USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 23 ASN : amide:sc= -0.0488 K(o=0.83,f=-3!) USER MOD Set 1.2: P 30 THR OG1 : rot -160:sc= 0.881 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.322 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) USER MOD Single : P 12 GLN : amide:sc= 1.19 K(o=1.2,f=-3.6!) USER MOD Single : P 14 GLN : amide:sc= 0.772 K(o=0.77,f=-0.022) USER MOD Single : P 19 THR OG1 : rot -120:sc= 0.653 USER MOD Single : P 21 GLN : amide:sc= 0.939 K(o=0.94,f=-0.042) USER MOD Single : P 24 HIS : no HD1:sc= -0.0381 X(o=-0.038,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -124:sc= 0 (180deg=-0.029) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -95:sc= 1.02 USER MOD Single : P 39 ASN : amide:sc= 0.578 K(o=0.58,f=0) 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= 1.04 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.711 5.104 10.300 1.00 0.00 N ATOM 159 CA PHE P 8 -2.360 5.558 8.945 1.00 0.00 C ATOM 160 C PHE P 8 -1.885 7.018 8.920 1.00 0.00 C ATOM 161 O PHE P 8 -2.214 7.807 9.810 1.00 0.00 O ATOM 162 CB PHE P 8 -3.549 5.358 7.996 1.00 0.00 C ATOM 163 CG PHE P 8 -4.004 3.918 7.829 1.00 0.00 C ATOM 164 CD1 PHE P 8 -4.936 3.358 8.723 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.512 3.141 6.761 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.367 2.030 8.559 1.00 0.00 C ATOM 167 CE2 PHE P 8 -3.957 1.818 6.587 1.00 0.00 C ATOM 168 CZ PHE P 8 -4.883 1.262 7.487 1.00 0.00 C ATOM 0 HA PHE P 8 -1.522 4.949 8.605 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.389 5.948 8.362 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.283 5.755 7.016 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.322 3.951 9.539 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.792 3.562 6.075 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.070 1.600 9.257 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.587 1.229 5.761 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.222 0.245 7.354 1.00 0.00 H new ATOM 178 N THR P 9 -1.137 7.389 7.878 1.00 0.00 N ATOM 179 CA THR P 9 -0.664 8.768 7.654 1.00 0.00 C ATOM 180 C THR P 9 -1.571 9.515 6.683 1.00 0.00 C ATOM 181 O THR P 9 -2.221 8.910 5.825 1.00 0.00 O ATOM 182 CB THR P 9 0.791 8.843 7.152 1.00 0.00 C ATOM 183 OG1 THR P 9 0.864 8.599 5.763 1.00 0.00 O ATOM 184 CG2 THR P 9 1.728 7.865 7.854 1.00 0.00 C ATOM 0 H THR P 9 -0.836 6.736 7.154 1.00 0.00 H new ATOM 0 HA THR P 9 -0.698 9.246 8.633 1.00 0.00 H new ATOM 0 HB THR P 9 1.118 9.857 7.384 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.797 8.654 5.470 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.735 7.973 7.451 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.741 8.077 8.923 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.379 6.845 7.690 1.00 0.00 H new ATOM 192 N SER P 10 -1.543 10.846 6.737 1.00 0.00 N ATOM 193 CA SER P 10 -2.272 11.714 5.802 1.00 0.00 C ATOM 194 C SER P 10 -1.836 11.566 4.333 1.00 0.00 C ATOM 195 O SER P 10 -2.508 12.115 3.462 1.00 0.00 O ATOM 196 CB SER P 10 -2.161 13.181 6.228 1.00 0.00 C ATOM 197 OG SER P 10 -2.427 13.335 7.615 1.00 0.00 O ATOM 0 H SER P 10 -1.009 11.361 7.437 1.00 0.00 H new ATOM 0 HA SER P 10 -3.310 11.384 5.850 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.161 13.553 6.003 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.863 13.784 5.651 1.00 0.00 H new ATOM 0 HG SER P 10 -2.348 14.280 7.860 1.00 0.00 H new ATOM 203 N GLN P 11 -0.757 10.822 4.045 1.00 0.00 N ATOM 204 CA GLN P 11 -0.308 10.462 2.695 1.00 0.00 C ATOM 205 C GLN P 11 -0.762 9.049 2.280 1.00 0.00 C ATOM 206 O GLN P 11 -1.229 8.868 1.156 1.00 0.00 O ATOM 207 CB GLN P 11 1.220 10.627 2.628 1.00 0.00 C ATOM 208 CG GLN P 11 1.754 10.525 1.191 1.00 0.00 C ATOM 209 CD GLN P 11 3.266 10.741 1.133 1.00 0.00 C ATOM 210 OE1 GLN P 11 4.057 9.807 1.102 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.733 11.974 1.127 1.00 0.00 N ATOM 0 H GLN P 11 -0.153 10.442 4.773 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.775 11.133 1.974 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.498 11.593 3.049 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.693 9.863 3.244 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.510 9.545 0.781 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.256 11.265 0.564 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.088 12.764 1.152 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.739 12.138 1.097 1.00 0.00 H new ATOM 220 N GLN P 12 -0.702 8.053 3.177 1.00 0.00 N ATOM 221 CA GLN P 12 -1.146 6.673 2.897 1.00 0.00 C ATOM 222 C GLN P 12 -2.633 6.625 2.528 1.00 0.00 C ATOM 223 O GLN P 12 -3.030 5.972 1.562 1.00 0.00 O ATOM 224 CB GLN P 12 -0.924 5.788 4.130 1.00 0.00 C ATOM 225 CG GLN P 12 0.557 5.505 4.391 1.00 0.00 C ATOM 226 CD GLN P 12 0.773 4.713 5.676 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.047 4.832 6.655 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.781 3.873 5.717 1.00 0.00 N ATOM 0 H GLN P 12 -0.343 8.180 4.123 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.559 6.308 2.054 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.357 6.274 5.004 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.452 4.844 3.995 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.973 4.951 3.550 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.100 6.448 4.451 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.391 3.768 4.906 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.955 3.325 6.560 1.00 0.00 H new ATOM 237 N LEU P 13 -3.444 7.380 3.275 1.00 0.00 N ATOM 238 CA LEU P 13 -4.889 7.523 3.067 1.00 0.00 C ATOM 239 C LEU P 13 -5.253 8.001 1.651 1.00 0.00 C ATOM 240 O LEU P 13 -6.275 7.583 1.110 1.00 0.00 O ATOM 241 CB LEU P 13 -5.417 8.513 4.117 1.00 0.00 C ATOM 242 CG LEU P 13 -5.291 8.000 5.567 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.494 9.146 6.553 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.283 6.880 5.868 1.00 0.00 C ATOM 0 H LEU P 13 -3.103 7.926 4.066 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.352 6.542 3.176 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.873 9.453 4.024 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.464 8.729 3.906 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.286 7.593 5.679 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.402 8.770 7.572 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.739 9.913 6.380 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.486 9.575 6.413 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.158 6.550 6.899 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.300 7.246 5.725 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.101 6.042 5.195 1.00 0.00 H new ATOM 256 N GLN P 14 -4.396 8.822 1.032 1.00 0.00 N ATOM 257 CA GLN P 14 -4.610 9.343 -0.326 1.00 0.00 C ATOM 258 C GLN P 14 -4.492 8.236 -1.379 1.00 0.00 C ATOM 259 O GLN P 14 -5.298 8.165 -2.303 1.00 0.00 O ATOM 260 CB GLN P 14 -3.616 10.470 -0.662 1.00 0.00 C ATOM 261 CG GLN P 14 -3.499 11.562 0.406 1.00 0.00 C ATOM 262 CD GLN P 14 -4.820 12.234 0.777 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.710 12.449 -0.037 1.00 0.00 O ATOM 264 NE2 GLN P 14 -4.981 12.603 2.028 1.00 0.00 N ATOM 0 H GLN P 14 -3.529 9.146 1.461 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.623 9.745 -0.347 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.631 10.031 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -3.916 10.932 -1.603 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.063 11.127 1.305 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.805 12.325 0.052 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.244 12.427 2.711 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.843 13.065 2.316 1.00 0.00 H new ATOM 273 N GLU P 15 -3.514 7.339 -1.225 1.00 0.00 N ATOM 274 CA GLU P 15 -3.303 6.215 -2.145 1.00 0.00 C ATOM 275 C GLU P 15 -4.373 5.128 -1.972 1.00 0.00 C ATOM 276 O GLU P 15 -4.778 4.496 -2.950 1.00 0.00 O ATOM 277 CB GLU P 15 -1.890 5.636 -1.969 1.00 0.00 C ATOM 278 CG GLU P 15 -0.763 6.681 -2.057 1.00 0.00 C ATOM 279 CD GLU P 15 -0.831 7.583 -3.310 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.173 7.099 -4.415 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.513 8.793 -3.201 1.00 0.00 O ATOM 0 H GLU P 15 -2.844 7.371 -0.457 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.396 6.595 -3.162 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.832 5.137 -1.002 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.724 4.875 -2.731 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.796 7.311 -1.168 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.197 6.165 -2.046 1.00 0.00 H new ATOM 288 N LEU P 16 -4.892 4.960 -0.750 1.00 0.00 N ATOM 289 CA LEU P 16 -6.000 4.058 -0.441 1.00 0.00 C ATOM 290 C LEU P 16 -7.313 4.543 -1.077 1.00 0.00 C ATOM 291 O LEU P 16 -7.955 3.786 -1.805 1.00 0.00 O ATOM 292 CB LEU P 16 -6.110 3.923 1.085 1.00 0.00 C ATOM 293 CG LEU P 16 -4.962 3.108 1.708 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.799 3.441 3.186 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.222 1.608 1.575 1.00 0.00 C ATOM 0 H LEU P 16 -4.543 5.460 0.068 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.805 3.075 -0.870 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.124 4.918 1.531 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.060 3.449 1.333 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.051 3.371 1.170 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.982 2.853 3.604 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.576 4.502 3.297 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.722 3.207 3.716 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.397 1.055 2.023 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.150 1.353 2.087 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.305 1.345 0.520 1.00 0.00 H new ATOM 307 N GLU P 17 -7.685 5.816 -0.899 1.00 0.00 N ATOM 308 CA GLU P 17 -8.893 6.363 -1.539 1.00 0.00 C ATOM 309 C GLU P 17 -8.769 6.522 -3.066 1.00 0.00 C ATOM 310 O GLU P 17 -9.783 6.464 -3.762 1.00 0.00 O ATOM 311 CB GLU P 17 -9.380 7.651 -0.851 1.00 0.00 C ATOM 312 CG GLU P 17 -8.568 8.914 -1.165 1.00 0.00 C ATOM 313 CD GLU P 17 -9.197 10.150 -0.491 1.00 0.00 C ATOM 314 OE1 GLU P 17 -9.042 10.332 0.740 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.866 10.949 -1.193 1.00 0.00 O ATOM 0 H GLU P 17 -7.174 6.484 -0.322 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.667 5.610 -1.394 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.417 7.826 -1.138 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.370 7.492 0.227 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.542 8.788 -0.819 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.524 9.065 -2.244 1.00 0.00 H new ATOM 322 N ALA P 18 -7.550 6.661 -3.604 1.00 0.00 N ATOM 323 CA ALA P 18 -7.300 6.683 -5.046 1.00 0.00 C ATOM 324 C ALA P 18 -7.395 5.283 -5.677 1.00 0.00 C ATOM 325 O ALA P 18 -8.089 5.107 -6.680 1.00 0.00 O ATOM 326 CB ALA P 18 -5.939 7.335 -5.316 1.00 0.00 C ATOM 0 H ALA P 18 -6.704 6.762 -3.043 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.080 7.278 -5.521 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.751 7.353 -6.389 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -5.941 8.355 -4.931 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.156 6.762 -4.819 1.00 0.00 H new ATOM 332 N THR P 19 -6.767 4.260 -5.084 1.00 0.00 N ATOM 333 CA THR P 19 -6.833 2.887 -5.624 1.00 0.00 C ATOM 334 C THR P 19 -8.223 2.256 -5.450 1.00 0.00 C ATOM 335 O THR P 19 -8.634 1.437 -6.272 1.00 0.00 O ATOM 336 CB THR P 19 -5.704 2.008 -5.067 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.483 0.933 -5.958 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.991 1.415 -3.690 1.00 0.00 C ATOM 0 H THR P 19 -6.209 4.351 -4.235 1.00 0.00 H new ATOM 0 HA THR P 19 -6.674 2.955 -6.700 1.00 0.00 H new ATOM 0 HB THR P 19 -4.837 2.660 -4.964 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.634 0.085 -5.491 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.143 0.808 -3.371 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.151 2.220 -2.973 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.884 0.792 -3.741 1.00 0.00 H new ATOM 346 N PHE P 20 -8.997 2.717 -4.461 1.00 0.00 N ATOM 347 CA PHE P 20 -10.415 2.387 -4.276 1.00 0.00 C ATOM 348 C PHE P 20 -11.281 2.783 -5.488 1.00 0.00 C ATOM 349 O PHE P 20 -12.308 2.153 -5.736 1.00 0.00 O ATOM 350 CB PHE P 20 -10.902 3.052 -2.975 1.00 0.00 C ATOM 351 CG PHE P 20 -12.383 2.924 -2.645 1.00 0.00 C ATOM 352 CD1 PHE P 20 -12.996 1.658 -2.558 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.148 4.079 -2.391 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.360 1.548 -2.233 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.515 3.970 -2.072 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.121 2.705 -1.991 1.00 0.00 C ATOM 0 H PHE P 20 -8.642 3.350 -3.744 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.519 1.305 -4.196 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.333 2.631 -2.146 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.657 4.113 -3.024 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.415 0.767 -2.742 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.684 5.053 -2.441 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.823 0.574 -2.169 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -15.099 4.860 -1.889 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.169 2.622 -1.743 1.00 0.00 H new ATOM 366 N GLN P 21 -10.857 3.768 -6.294 1.00 0.00 N ATOM 367 CA GLN P 21 -11.580 4.169 -7.508 1.00 0.00 C ATOM 368 C GLN P 21 -11.428 3.160 -8.659 1.00 0.00 C ATOM 369 O GLN P 21 -12.404 2.891 -9.364 1.00 0.00 O ATOM 370 CB GLN P 21 -11.127 5.561 -7.984 1.00 0.00 C ATOM 371 CG GLN P 21 -11.179 6.680 -6.934 1.00 0.00 C ATOM 372 CD GLN P 21 -12.490 6.728 -6.155 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.581 6.800 -6.706 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.430 6.676 -4.844 1.00 0.00 N ATOM 0 H GLN P 21 -10.007 4.306 -6.123 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.634 4.198 -7.233 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.104 5.482 -8.352 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.749 5.854 -8.830 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.355 6.548 -6.233 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.025 7.639 -7.429 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.525 6.616 -4.377 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.288 6.696 -4.293 1.00 0.00 H new ATOM 383 N ARG P 22 -10.229 2.579 -8.842 1.00 0.00 N ATOM 384 CA ARG P 22 -9.964 1.550 -9.873 1.00 0.00 C ATOM 385 C ARG P 22 -10.355 0.139 -9.421 1.00 0.00 C ATOM 386 O ARG P 22 -10.673 -0.704 -10.259 1.00 0.00 O ATOM 387 CB ARG P 22 -8.504 1.603 -10.373 1.00 0.00 C ATOM 388 CG ARG P 22 -7.454 1.256 -9.305 1.00 0.00 C ATOM 389 CD ARG P 22 -6.055 1.017 -9.886 1.00 0.00 C ATOM 390 NE ARG P 22 -5.140 0.598 -8.807 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.258 -0.384 -8.800 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.926 -1.092 -9.838 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.670 -0.710 -7.694 1.00 0.00 N ATOM 0 H ARG P 22 -9.411 2.809 -8.278 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.610 1.792 -10.717 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.394 0.914 -11.210 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.300 2.603 -10.755 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.404 2.066 -8.577 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.774 0.364 -8.767 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.097 0.251 -10.660 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.685 1.927 -10.358 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.197 1.143 -7.947 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.358 -0.904 -10.743 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.234 -1.835 -9.748 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.889 -0.209 -6.833 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -2.988 -1.468 -7.683 1.00 0.00 H new ATOM 407 N ASN P 23 -10.329 -0.114 -8.111 1.00 0.00 N ATOM 408 CA ASN P 23 -10.565 -1.423 -7.510 1.00 0.00 C ATOM 409 C ASN P 23 -11.425 -1.286 -6.246 1.00 0.00 C ATOM 410 O ASN P 23 -10.939 -0.858 -5.204 1.00 0.00 O ATOM 411 CB ASN P 23 -9.193 -2.063 -7.217 1.00 0.00 C ATOM 412 CG ASN P 23 -9.306 -3.535 -6.854 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.364 -4.054 -6.525 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.212 -4.255 -6.930 1.00 0.00 N ATOM 0 H ASN P 23 -10.137 0.611 -7.420 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.120 -2.069 -8.190 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.551 -1.955 -8.091 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.712 -1.526 -6.400 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.241 -5.252 -6.714 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.332 -3.818 -7.205 1.00 0.00 H new ATOM 421 N HIS P 24 -12.702 -1.666 -6.327 1.00 0.00 N ATOM 422 CA HIS P 24 -13.654 -1.551 -5.210 1.00 0.00 C ATOM 423 C HIS P 24 -13.597 -2.750 -4.242 1.00 0.00 C ATOM 424 O HIS P 24 -14.228 -2.711 -3.183 1.00 0.00 O ATOM 425 CB HIS P 24 -15.070 -1.330 -5.773 1.00 0.00 C ATOM 426 CG HIS P 24 -15.328 0.053 -6.339 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.364 0.902 -5.932 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.627 0.674 -7.336 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.252 2.014 -6.679 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.219 1.901 -7.533 1.00 0.00 N ATOM 0 H HIS P 24 -13.111 -2.065 -7.172 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.368 -0.688 -4.608 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.252 -2.066 -6.556 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.793 -1.522 -4.981 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.774 0.278 -7.866 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.899 2.875 -6.604 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.925 2.604 -8.211 1.00 0.00 H new ATOM 438 N TYR P 25 -12.865 -3.815 -4.584 1.00 0.00 N ATOM 439 CA TYR P 25 -12.801 -5.075 -3.826 1.00 0.00 C ATOM 440 C TYR P 25 -11.447 -5.804 -4.030 1.00 0.00 C ATOM 441 O TYR P 25 -11.401 -6.888 -4.622 1.00 0.00 O ATOM 442 CB TYR P 25 -14.037 -5.945 -4.164 1.00 0.00 C ATOM 443 CG TYR P 25 -14.422 -6.054 -5.635 1.00 0.00 C ATOM 444 CD1 TYR P 25 -15.305 -5.109 -6.198 1.00 0.00 C ATOM 445 CD2 TYR P 25 -13.928 -7.103 -6.437 1.00 0.00 C ATOM 446 CE1 TYR P 25 -15.661 -5.185 -7.558 1.00 0.00 C ATOM 447 CE2 TYR P 25 -14.284 -7.187 -7.797 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.147 -6.226 -8.365 1.00 0.00 C ATOM 449 OH TYR P 25 -15.485 -6.313 -9.681 1.00 0.00 O ATOM 0 H TYR P 25 -12.282 -3.827 -5.421 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.840 -4.858 -2.758 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.858 -6.951 -3.785 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.892 -5.546 -3.618 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -15.711 -4.321 -5.581 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -13.273 -7.846 -6.006 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -16.326 -4.449 -7.985 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -13.895 -7.989 -8.407 1.00 0.00 H new ATOM 0 HH TYR P 25 -15.040 -7.088 -10.082 1.00 0.00 H new ATOM 459 N PRO P 26 -10.319 -5.228 -3.565 1.00 0.00 N ATOM 460 CA PRO P 26 -8.986 -5.786 -3.799 1.00 0.00 C ATOM 461 C PRO P 26 -8.754 -7.120 -3.073 1.00 0.00 C ATOM 462 O PRO P 26 -9.303 -7.401 -2.003 1.00 0.00 O ATOM 463 CB PRO P 26 -8.001 -4.695 -3.375 1.00 0.00 C ATOM 464 CG PRO P 26 -8.769 -3.960 -2.282 1.00 0.00 C ATOM 465 CD PRO P 26 -10.206 -3.992 -2.804 1.00 0.00 C ATOM 0 HA PRO P 26 -8.852 -6.047 -4.849 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.067 -5.115 -3.002 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.745 -4.035 -4.204 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.677 -4.458 -1.317 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.409 -2.940 -2.149 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.922 -3.971 -1.982 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.415 -3.125 -3.431 1.00 0.00 H new ATOM 473 N ASP P 27 -7.890 -7.934 -3.671 1.00 0.00 N ATOM 474 CA ASP P 27 -7.612 -9.336 -3.323 1.00 0.00 C ATOM 475 C ASP P 27 -6.191 -9.488 -2.752 1.00 0.00 C ATOM 476 O ASP P 27 -5.435 -8.522 -2.722 1.00 0.00 O ATOM 477 CB ASP P 27 -7.836 -10.198 -4.579 1.00 0.00 C ATOM 478 CG ASP P 27 -7.840 -11.717 -4.325 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.081 -12.146 -3.171 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.578 -12.484 -5.280 1.00 0.00 O ATOM 0 H ASP P 27 -7.327 -7.619 -4.461 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.290 -9.675 -2.539 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.787 -9.917 -5.031 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.057 -9.967 -5.305 1.00 0.00 H new ATOM 485 N MET P 28 -5.778 -10.687 -2.336 1.00 0.00 N ATOM 486 CA MET P 28 -4.441 -10.930 -1.760 1.00 0.00 C ATOM 487 C MET P 28 -3.275 -10.435 -2.641 1.00 0.00 C ATOM 488 O MET P 28 -2.205 -10.122 -2.124 1.00 0.00 O ATOM 489 CB MET P 28 -4.259 -12.425 -1.450 1.00 0.00 C ATOM 490 CG MET P 28 -4.239 -13.317 -2.704 1.00 0.00 C ATOM 491 SD MET P 28 -3.598 -14.991 -2.441 1.00 0.00 S ATOM 492 CE MET P 28 -1.822 -14.604 -2.398 1.00 0.00 C ATOM 0 H MET P 28 -6.359 -11.524 -2.387 1.00 0.00 H new ATOM 0 HA MET P 28 -4.403 -10.342 -0.843 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.327 -12.563 -0.902 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.066 -12.752 -0.795 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.253 -13.390 -3.096 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.636 -12.829 -3.469 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.302 -15.198 -3.150 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.675 -13.544 -2.607 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.422 -14.838 -1.411 1.00 0.00 H new ATOM 502 N SER P 29 -3.480 -10.348 -3.960 1.00 0.00 N ATOM 503 CA SER P 29 -2.488 -9.844 -4.916 1.00 0.00 C ATOM 504 C SER P 29 -2.549 -8.313 -5.049 1.00 0.00 C ATOM 505 O SER P 29 -1.524 -7.632 -4.967 1.00 0.00 O ATOM 506 CB SER P 29 -2.694 -10.528 -6.273 1.00 0.00 C ATOM 507 OG SER P 29 -1.661 -10.171 -7.176 1.00 0.00 O ATOM 0 H SER P 29 -4.355 -10.631 -4.401 1.00 0.00 H new ATOM 0 HA SER P 29 -1.493 -10.085 -4.542 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.711 -11.610 -6.142 1.00 0.00 H new ATOM 0 HB3 SER P 29 -3.661 -10.242 -6.687 1.00 0.00 H new ATOM 0 HG SER P 29 -1.809 -10.618 -8.035 1.00 0.00 H new ATOM 513 N THR P 30 -3.753 -7.741 -5.191 1.00 0.00 N ATOM 514 CA THR P 30 -3.953 -6.292 -5.380 1.00 0.00 C ATOM 515 C THR P 30 -3.830 -5.484 -4.088 1.00 0.00 C ATOM 516 O THR P 30 -3.281 -4.388 -4.118 1.00 0.00 O ATOM 517 CB THR P 30 -5.274 -5.965 -6.093 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.286 -6.907 -5.818 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.089 -5.952 -7.609 1.00 0.00 C ATOM 0 H THR P 30 -4.624 -8.272 -5.178 1.00 0.00 H new ATOM 0 HA THR P 30 -3.133 -5.985 -6.029 1.00 0.00 H new ATOM 0 HB THR P 30 -5.569 -4.985 -5.718 1.00 0.00 H new ATOM 0 HG1 THR P 30 -6.979 -6.854 -6.509 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.039 -5.718 -8.089 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.350 -5.197 -7.879 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.746 -6.931 -7.942 1.00 0.00 H new ATOM 527 N ARG P 31 -4.243 -6.016 -2.935 1.00 0.00 N ATOM 528 CA ARG P 31 -3.976 -5.419 -1.615 1.00 0.00 C ATOM 529 C ARG P 31 -2.476 -5.286 -1.346 1.00 0.00 C ATOM 530 O ARG P 31 -2.018 -4.223 -0.935 1.00 0.00 O ATOM 531 CB ARG P 31 -4.633 -6.259 -0.508 1.00 0.00 C ATOM 532 CG ARG P 31 -6.166 -6.174 -0.530 1.00 0.00 C ATOM 533 CD ARG P 31 -6.833 -6.810 0.693 1.00 0.00 C ATOM 534 NE ARG P 31 -6.490 -8.232 0.873 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.223 -9.296 0.619 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.371 -9.255 0.007 1.00 0.00 N ATOM 537 NH2 ARG P 31 -6.773 -10.446 1.012 1.00 0.00 N ATOM 0 H ARG P 31 -4.778 -6.883 -2.886 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.407 -4.418 -1.615 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.329 -7.300 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.268 -5.922 0.463 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.463 -5.127 -0.592 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.536 -6.664 -1.431 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.540 -6.257 1.586 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.915 -6.714 0.599 1.00 0.00 H new ATOM 0 HE ARG P 31 -5.558 -8.417 1.245 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -8.751 -8.361 -0.306 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.891 -10.116 -0.160 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -5.879 -10.504 1.500 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -7.313 -11.293 0.833 1.00 0.00 H new ATOM 551 N GLU P 32 -1.697 -6.329 -1.632 1.00 0.00 N ATOM 552 CA GLU P 32 -0.229 -6.259 -1.579 1.00 0.00 C ATOM 553 C GLU P 32 0.327 -5.224 -2.568 1.00 0.00 C ATOM 554 O GLU P 32 1.181 -4.425 -2.194 1.00 0.00 O ATOM 555 CB GLU P 32 0.406 -7.631 -1.869 1.00 0.00 C ATOM 556 CG GLU P 32 0.286 -8.602 -0.688 1.00 0.00 C ATOM 557 CD GLU P 32 0.973 -9.968 -0.926 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.619 -10.189 -1.982 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.909 -10.834 -0.019 1.00 0.00 O ATOM 0 H GLU P 32 -2.059 -7.243 -1.906 1.00 0.00 H new ATOM 0 HA GLU P 32 0.032 -5.950 -0.567 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -0.072 -8.070 -2.745 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.459 -7.494 -2.116 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.721 -8.137 0.197 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.770 -8.770 -0.474 1.00 0.00 H new ATOM 566 N GLU P 33 -0.187 -5.181 -3.802 1.00 0.00 N ATOM 567 CA GLU P 33 0.285 -4.266 -4.857 1.00 0.00 C ATOM 568 C GLU P 33 0.281 -2.796 -4.416 1.00 0.00 C ATOM 569 O GLU P 33 1.223 -2.076 -4.743 1.00 0.00 O ATOM 570 CB GLU P 33 -0.565 -4.443 -6.134 1.00 0.00 C ATOM 571 CG GLU P 33 -0.157 -3.532 -7.302 1.00 0.00 C ATOM 572 CD GLU P 33 -1.137 -3.663 -8.483 1.00 0.00 C ATOM 573 OE1 GLU P 33 -0.944 -4.553 -9.347 1.00 0.00 O ATOM 574 OE2 GLU P 33 -2.098 -2.857 -8.559 1.00 0.00 O ATOM 0 H GLU P 33 -0.951 -5.786 -4.104 1.00 0.00 H new ATOM 0 HA GLU P 33 1.322 -4.530 -5.066 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.498 -5.481 -6.459 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.610 -4.253 -5.889 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.127 -2.496 -6.965 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.850 -3.789 -7.632 1.00 0.00 H new ATOM 581 N ILE P 34 -0.727 -2.345 -3.658 1.00 0.00 N ATOM 582 CA ILE P 34 -0.788 -0.960 -3.153 1.00 0.00 C ATOM 583 C ILE P 34 0.041 -0.789 -1.872 1.00 0.00 C ATOM 584 O ILE P 34 0.637 0.266 -1.652 1.00 0.00 O ATOM 585 CB ILE P 34 -2.247 -0.438 -3.032 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.953 -0.726 -1.690 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.122 -0.997 -4.168 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.727 0.364 -0.633 1.00 0.00 C ATOM 0 H ILE P 34 -1.520 -2.922 -3.377 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.320 -0.317 -3.899 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.140 0.645 -3.097 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.023 -0.833 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.598 -1.679 -1.299 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.139 -0.619 -4.064 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.715 -0.683 -5.129 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.133 -2.086 -4.117 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.252 0.096 0.284 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.661 0.456 -0.427 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.108 1.315 -1.004 1.00 0.00 H new ATOM 600 N ALA P 35 0.125 -1.829 -1.036 1.00 0.00 N ATOM 601 CA ALA P 35 0.830 -1.805 0.248 1.00 0.00 C ATOM 602 C ALA P 35 2.360 -1.708 0.083 1.00 0.00 C ATOM 603 O ALA P 35 3.059 -1.124 0.918 1.00 0.00 O ATOM 604 CB ALA P 35 0.437 -3.071 1.016 1.00 0.00 C ATOM 0 H ALA P 35 -0.305 -2.731 -1.239 1.00 0.00 H new ATOM 0 HA ALA P 35 0.538 -0.912 0.800 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.946 -3.085 1.980 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.641 -3.080 1.175 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.726 -3.950 0.440 1.00 0.00 H new ATOM 610 N VAL P 36 2.864 -2.259 -1.024 1.00 0.00 N ATOM 611 CA VAL P 36 4.282 -2.459 -1.356 1.00 0.00 C ATOM 612 C VAL P 36 5.095 -1.161 -1.444 1.00 0.00 C ATOM 613 O VAL P 36 6.282 -1.164 -1.114 1.00 0.00 O ATOM 614 CB VAL P 36 4.327 -3.289 -2.664 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.497 -3.023 -3.612 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.316 -4.785 -2.327 1.00 0.00 C ATOM 0 H VAL P 36 2.252 -2.602 -1.765 1.00 0.00 H new ATOM 0 HA VAL P 36 4.770 -2.996 -0.543 1.00 0.00 H new ATOM 0 HB VAL P 36 3.438 -2.965 -3.205 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.410 -3.667 -4.487 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.480 -1.980 -3.927 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.436 -3.232 -3.099 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.348 -5.366 -3.249 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.186 -5.027 -1.716 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.407 -5.027 -1.777 1.00 0.00 H new ATOM 626 N TRP P 37 4.468 -0.048 -1.835 1.00 0.00 N ATOM 627 CA TRP P 37 5.104 1.273 -1.974 1.00 0.00 C ATOM 628 C TRP P 37 4.524 2.334 -1.025 1.00 0.00 C ATOM 629 O TRP P 37 4.889 3.510 -1.105 1.00 0.00 O ATOM 630 CB TRP P 37 5.077 1.705 -3.446 1.00 0.00 C ATOM 631 CG TRP P 37 3.763 1.543 -4.138 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.317 0.395 -4.688 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.695 2.517 -4.330 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.036 0.571 -5.154 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.593 1.861 -4.959 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.548 3.884 -4.026 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.389 2.523 -5.243 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.352 4.565 -4.329 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.272 3.887 -4.924 1.00 0.00 C ATOM 0 H TRP P 37 3.476 -0.037 -2.071 1.00 0.00 H new ATOM 0 HA TRP P 37 6.144 1.179 -1.662 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.373 2.752 -3.505 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.828 1.131 -3.989 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.881 -0.524 -4.752 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.481 -0.164 -5.591 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.361 4.417 -3.555 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.434 1.993 -5.699 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.263 5.617 -4.102 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.646 4.414 -5.135 1.00 0.00 H new ATOM 650 N THR P 38 3.651 1.925 -0.099 1.00 0.00 N ATOM 651 CA THR P 38 2.998 2.808 0.888 1.00 0.00 C ATOM 652 C THR P 38 3.391 2.497 2.335 1.00 0.00 C ATOM 653 O THR P 38 2.860 3.111 3.258 1.00 0.00 O ATOM 654 CB THR P 38 1.471 2.815 0.711 1.00 0.00 C ATOM 655 OG1 THR P 38 0.955 1.514 0.822 1.00 0.00 O ATOM 656 CG2 THR P 38 1.076 3.353 -0.666 1.00 0.00 C ATOM 0 H THR P 38 3.368 0.949 -0.008 1.00 0.00 H new ATOM 0 HA THR P 38 3.369 3.812 0.685 1.00 0.00 H new ATOM 0 HB THR P 38 1.064 3.457 1.492 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.862 1.122 -0.071 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.010 3.346 -0.762 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.443 4.373 -0.777 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.513 2.724 -1.441 1.00 0.00 H new ATOM 664 N ASN P 39 4.348 1.585 2.553 1.00 0.00 N ATOM 665 CA ASN P 39 4.797 1.122 3.876 1.00 0.00 C ATOM 666 C ASN P 39 3.655 0.502 4.721 1.00 0.00 C ATOM 667 O ASN P 39 3.543 0.733 5.929 1.00 0.00 O ATOM 668 CB ASN P 39 5.596 2.244 4.573 1.00 0.00 C ATOM 669 CG ASN P 39 6.626 1.729 5.569 1.00 0.00 C ATOM 670 OD1 ASN P 39 7.827 1.777 5.337 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.205 1.216 6.701 1.00 0.00 N ATOM 0 H ASN P 39 4.849 1.133 1.788 1.00 0.00 H new ATOM 0 HA ASN P 39 5.482 0.284 3.748 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.102 2.842 3.816 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.902 2.906 5.090 1.00 0.00 H new ATOM 0 HD21 ASN P 39 6.877 0.860 7.381 1.00 0.00 H new ATOM 0 HD22 ASN P 39 5.206 1.173 6.901 1.00 0.00 H new ATOM 678 N LEU P 40 2.791 -0.277 4.066 1.00 0.00 N ATOM 679 CA LEU P 40 1.692 -1.044 4.665 1.00 0.00 C ATOM 680 C LEU P 40 1.885 -2.561 4.454 1.00 0.00 C ATOM 681 O LEU P 40 2.855 -3.008 3.837 1.00 0.00 O ATOM 682 CB LEU P 40 0.360 -0.551 4.051 1.00 0.00 C ATOM 683 CG LEU P 40 -0.027 0.906 4.355 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.333 1.242 3.636 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.246 1.127 5.850 1.00 0.00 C ATOM 0 H LEU P 40 2.840 -0.397 3.054 1.00 0.00 H new ATOM 0 HA LEU P 40 1.677 -0.882 5.743 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.415 -0.673 2.969 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.442 -1.200 4.404 1.00 0.00 H new ATOM 0 HG LEU P 40 0.789 1.543 4.015 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.611 2.274 3.849 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.199 1.117 2.561 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.122 0.575 3.984 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.518 2.167 6.028 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.048 0.477 6.200 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.672 0.894 6.390 1.00 0.00 H new ATOM 697 N THR P 41 0.935 -3.355 4.954 1.00 0.00 N ATOM 698 CA THR P 41 0.784 -4.792 4.655 1.00 0.00 C ATOM 699 C THR P 41 -0.645 -5.062 4.174 1.00 0.00 C ATOM 700 O THR P 41 -1.538 -4.244 4.400 1.00 0.00 O ATOM 701 CB THR P 41 1.188 -5.666 5.855 1.00 0.00 C ATOM 702 OG1 THR P 41 1.148 -7.027 5.485 1.00 0.00 O ATOM 703 CG2 THR P 41 0.289 -5.486 7.080 1.00 0.00 C ATOM 0 H THR P 41 0.224 -3.010 5.599 1.00 0.00 H new ATOM 0 HA THR P 41 1.467 -5.068 3.851 1.00 0.00 H new ATOM 0 HB THR P 41 2.193 -5.347 6.131 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.407 -7.582 6.250 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.636 -6.134 7.884 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.326 -4.448 7.409 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.737 -5.748 6.820 1.00 0.00 H new ATOM 711 N GLU P 42 -0.907 -6.188 3.509 1.00 0.00 N ATOM 712 CA GLU P 42 -2.210 -6.452 2.874 1.00 0.00 C ATOM 713 C GLU P 42 -3.386 -6.458 3.863 1.00 0.00 C ATOM 714 O GLU P 42 -4.495 -6.062 3.505 1.00 0.00 O ATOM 715 CB GLU P 42 -2.132 -7.734 2.036 1.00 0.00 C ATOM 716 CG GLU P 42 -2.152 -9.066 2.804 1.00 0.00 C ATOM 717 CD GLU P 42 -3.574 -9.578 3.118 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.423 -9.628 2.197 1.00 0.00 O ATOM 719 OE2 GLU P 42 -3.840 -9.963 4.281 1.00 0.00 O ATOM 0 H GLU P 42 -0.230 -6.942 3.393 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.425 -5.617 2.207 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.967 -7.733 1.335 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.218 -7.697 1.443 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.624 -9.820 2.220 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -1.604 -8.945 3.738 1.00 0.00 H new ATOM 726 N ALA P 43 -3.126 -6.812 5.125 1.00 0.00 N ATOM 727 CA ALA P 43 -4.104 -6.765 6.208 1.00 0.00 C ATOM 728 C ALA P 43 -4.550 -5.328 6.541 1.00 0.00 C ATOM 729 O ALA P 43 -5.740 -5.094 6.741 1.00 0.00 O ATOM 730 CB ALA P 43 -3.514 -7.475 7.433 1.00 0.00 C ATOM 0 H ALA P 43 -2.210 -7.146 5.425 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.008 -7.282 5.886 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.234 -7.448 8.251 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.291 -8.512 7.180 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.598 -6.971 7.739 1.00 0.00 H new ATOM 736 N ARG P 44 -3.636 -4.342 6.524 1.00 0.00 N ATOM 737 CA ARG P 44 -3.968 -2.909 6.673 1.00 0.00 C ATOM 738 C ARG P 44 -4.908 -2.444 5.569 1.00 0.00 C ATOM 739 O ARG P 44 -5.899 -1.774 5.846 1.00 0.00 O ATOM 740 CB ARG P 44 -2.702 -2.035 6.627 1.00 0.00 C ATOM 741 CG ARG P 44 -1.808 -2.118 7.869 1.00 0.00 C ATOM 742 CD ARG P 44 -2.538 -1.555 9.093 1.00 0.00 C ATOM 743 NE ARG P 44 -1.606 -0.936 10.052 1.00 0.00 N ATOM 744 CZ ARG P 44 -1.199 0.322 10.041 1.00 0.00 C ATOM 745 NH1 ARG P 44 -1.576 1.178 9.135 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.399 0.776 10.958 1.00 0.00 N ATOM 0 H ARG P 44 -2.638 -4.516 6.406 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.455 -2.800 7.642 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.113 -2.321 5.755 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.001 -0.997 6.483 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.525 -3.154 8.052 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.887 -1.561 7.699 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -3.271 -0.816 8.770 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.089 -2.355 9.587 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.241 -1.534 10.793 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.212 0.888 8.392 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -1.235 2.139 9.168 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -0.074 0.159 11.703 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -0.095 1.749 10.934 1.00 0.00 H new ATOM 760 N VAL P 45 -4.620 -2.843 4.331 1.00 0.00 N ATOM 761 CA VAL P 45 -5.456 -2.518 3.165 1.00 0.00 C ATOM 762 C VAL P 45 -6.831 -3.168 3.313 1.00 0.00 C ATOM 763 O VAL P 45 -7.846 -2.492 3.162 1.00 0.00 O ATOM 764 CB VAL P 45 -4.776 -2.936 1.847 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.532 -2.385 0.635 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.332 -2.423 1.789 1.00 0.00 C ATOM 0 H VAL P 45 -3.799 -3.403 4.103 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.585 -1.436 3.125 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.783 -4.026 1.818 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.029 -2.696 -0.280 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.552 -2.769 0.637 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.554 -1.296 0.684 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.874 -2.731 0.849 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.330 -1.335 1.854 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.765 -2.838 2.622 1.00 0.00 H new ATOM 776 N ARG P 46 -6.889 -4.444 3.713 1.00 0.00 N ATOM 777 CA ARG P 46 -8.145 -5.175 3.952 1.00 0.00 C ATOM 778 C ARG P 46 -9.003 -4.517 5.039 1.00 0.00 C ATOM 779 O ARG P 46 -10.201 -4.331 4.840 1.00 0.00 O ATOM 780 CB ARG P 46 -7.808 -6.641 4.283 1.00 0.00 C ATOM 781 CG ARG P 46 -8.937 -7.589 3.865 1.00 0.00 C ATOM 782 CD ARG P 46 -8.512 -9.046 4.072 1.00 0.00 C ATOM 783 NE ARG P 46 -9.464 -9.964 3.423 1.00 0.00 N ATOM 784 CZ ARG P 46 -9.454 -11.284 3.485 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.537 -11.941 4.136 1.00 0.00 N ATOM 786 NH2 ARG P 46 -10.372 -11.979 2.875 1.00 0.00 N ATOM 0 H ARG P 46 -6.056 -5.007 3.883 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.753 -5.144 3.048 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.886 -6.926 3.776 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.627 -6.740 5.353 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.833 -7.378 4.449 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.192 -7.423 2.818 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -7.514 -9.200 3.662 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -8.457 -9.266 5.138 1.00 0.00 H new ATOM 0 HE ARG P 46 -10.207 -9.537 2.869 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -7.794 -11.436 4.620 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.561 -12.960 4.162 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -11.104 -11.504 2.346 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -10.359 -12.998 2.927 1.00 0.00 H new ATOM 800 N VAL P 47 -8.389 -4.093 6.146 1.00 0.00 N ATOM 801 CA VAL P 47 -9.044 -3.348 7.241 1.00 0.00 C ATOM 802 C VAL P 47 -9.549 -1.983 6.770 1.00 0.00 C ATOM 803 O VAL P 47 -10.694 -1.629 7.058 1.00 0.00 O ATOM 804 CB VAL P 47 -8.083 -3.208 8.443 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.580 -2.225 9.513 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.897 -4.563 9.135 1.00 0.00 C ATOM 0 H VAL P 47 -7.397 -4.259 6.317 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.917 -3.916 7.563 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.151 -2.830 8.024 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.856 -2.177 10.327 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.697 -1.235 9.072 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.540 -2.565 9.901 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.218 -4.450 9.980 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.861 -4.925 9.491 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.479 -5.279 8.427 1.00 0.00 H new ATOM 816 N TRP P 48 -8.750 -1.225 6.014 1.00 0.00 N ATOM 817 CA TRP P 48 -9.155 0.089 5.504 1.00 0.00 C ATOM 818 C TRP P 48 -10.331 -0.017 4.528 1.00 0.00 C ATOM 819 O TRP P 48 -11.331 0.678 4.686 1.00 0.00 O ATOM 820 CB TRP P 48 -7.964 0.784 4.840 1.00 0.00 C ATOM 821 CG TRP P 48 -8.209 2.230 4.537 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.857 3.260 5.340 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.874 2.835 3.380 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.231 4.452 4.754 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.848 4.254 3.538 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.484 2.338 2.207 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.377 5.131 2.579 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.044 3.204 1.250 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.995 4.597 1.436 1.00 0.00 C ATOM 0 H TRP P 48 -7.808 -1.503 5.739 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.491 0.687 6.351 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.095 0.700 5.492 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.720 0.263 3.914 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.359 3.164 6.294 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.070 5.369 5.171 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.521 1.271 2.041 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.310 6.200 2.717 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.514 2.797 0.367 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.432 5.256 0.701 1.00 0.00 H new ATOM 840 N PHE P 49 -10.263 -0.944 3.568 1.00 0.00 N ATOM 841 CA PHE P 49 -11.329 -1.194 2.593 1.00 0.00 C ATOM 842 C PHE P 49 -12.609 -1.750 3.237 1.00 0.00 C ATOM 843 O PHE P 49 -13.704 -1.480 2.734 1.00 0.00 O ATOM 844 CB PHE P 49 -10.797 -2.117 1.482 1.00 0.00 C ATOM 845 CG PHE P 49 -10.096 -1.376 0.355 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.826 -0.790 0.537 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.735 -1.248 -0.892 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.208 -0.078 -0.507 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.111 -0.549 -1.933 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.860 0.050 -1.741 1.00 0.00 C ATOM 0 H PHE P 49 -9.453 -1.551 3.444 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.619 -0.239 2.155 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.103 -2.835 1.920 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.628 -2.688 1.068 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.323 -0.889 1.488 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.708 -1.690 -1.047 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.236 0.368 -0.358 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.599 -0.471 -2.893 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.399 0.609 -2.542 1.00 0.00 H new ATOM 860 N LYS P 50 -12.507 -2.465 4.366 1.00 0.00 N ATOM 861 CA LYS P 50 -13.659 -2.888 5.190 1.00 0.00 C ATOM 862 C LYS P 50 -14.305 -1.700 5.910 1.00 0.00 C ATOM 863 O LYS P 50 -15.525 -1.540 5.879 1.00 0.00 O ATOM 864 CB LYS P 50 -13.206 -3.968 6.180 1.00 0.00 C ATOM 865 CG LYS P 50 -14.403 -4.672 6.839 1.00 0.00 C ATOM 866 CD LYS P 50 -13.988 -5.538 8.033 1.00 0.00 C ATOM 867 CE LYS P 50 -12.885 -6.543 7.678 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.575 -7.440 8.824 1.00 0.00 N ATOM 0 H LYS P 50 -11.610 -2.773 4.742 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.424 -3.307 4.536 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.592 -4.704 5.660 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.580 -3.517 6.950 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -15.124 -3.924 7.170 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -14.906 -5.295 6.100 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -13.641 -4.894 8.841 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -14.859 -6.077 8.406 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -13.197 -7.140 6.821 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -11.984 -6.006 7.381 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -11.825 -8.107 8.550 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -12.254 -6.871 9.633 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -13.429 -7.970 9.091 1.00 0.00 H new ATOM 882 N ASN P 51 -13.492 -0.821 6.494 1.00 0.00 N ATOM 883 CA ASN P 51 -13.975 0.424 7.102 1.00 0.00 C ATOM 884 C ASN P 51 -14.586 1.376 6.056 1.00 0.00 C ATOM 885 O ASN P 51 -15.587 2.030 6.337 1.00 0.00 O ATOM 886 CB ASN P 51 -12.841 1.094 7.899 1.00 0.00 C ATOM 887 CG ASN P 51 -12.674 0.489 9.282 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.247 0.947 10.260 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.904 -0.564 9.410 1.00 0.00 N ATOM 0 H ASN P 51 -12.482 -0.949 6.560 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.780 0.178 7.794 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -11.906 0.998 7.347 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.047 2.160 7.994 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.784 -1.000 10.324 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.425 -0.948 8.595 1.00 0.00 H new