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 Single : P 9 THR OG1 : rot 180:sc= 0.261 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0.0854 X(o=0.085,f=-0.0052) USER MOD Single : P 12 GLN : amide:sc= 1.14 K(o=1.1,f=-4!) USER MOD Single : P 14 GLN : amide:sc= 0.786 K(o=0.79,f=-0.021) USER MOD Single : P 19 THR OG1 : rot 180:sc= 0 USER MOD Single : P 21 GLN : amide:sc= 0.912 K(o=0.91,f=-0.055) USER MOD Single : P 23 ASN : amide:sc= 0.0456 K(o=0.046,f=-4.3!) USER MOD Single : P 24 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -116:sc= 0 (180deg=-0.0223) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0.935 USER MOD Single : P 38 THR OG1 : rot -95:sc= 0.851 USER MOD Single : P 39 ASN : amide:sc= -0.0126 K(o=-0.013,f=-0.93) 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= 1.06 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.570 4.958 10.260 1.00 0.00 N ATOM 159 CA PHE P 8 -2.289 5.477 8.917 1.00 0.00 C ATOM 160 C PHE P 8 -1.801 6.935 8.935 1.00 0.00 C ATOM 161 O PHE P 8 -2.107 7.698 9.856 1.00 0.00 O ATOM 162 CB PHE P 8 -3.528 5.346 8.023 1.00 0.00 C ATOM 163 CG PHE P 8 -4.068 3.935 7.868 1.00 0.00 C ATOM 164 CD1 PHE P 8 -5.013 3.430 8.783 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.637 3.128 6.798 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.519 2.127 8.633 1.00 0.00 C ATOM 167 CE2 PHE P 8 -4.155 1.830 6.640 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.090 1.326 7.562 1.00 0.00 C ATOM 0 HA PHE P 8 -1.479 4.873 8.508 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.318 5.977 8.430 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.286 5.736 7.034 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.350 4.047 9.603 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.907 3.506 6.097 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.238 1.742 9.341 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.834 1.219 5.809 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.477 0.325 7.447 1.00 0.00 H new ATOM 178 N THR P 9 -1.083 7.337 7.884 1.00 0.00 N ATOM 179 CA THR P 9 -0.613 8.719 7.678 1.00 0.00 C ATOM 180 C THR P 9 -1.518 9.478 6.713 1.00 0.00 C ATOM 181 O THR P 9 -2.175 8.882 5.853 1.00 0.00 O ATOM 182 CB THR P 9 0.842 8.802 7.178 1.00 0.00 C ATOM 183 OG1 THR P 9 0.917 8.585 5.784 1.00 0.00 O ATOM 184 CG2 THR P 9 1.773 7.807 7.861 1.00 0.00 C ATOM 0 H THR P 9 -0.804 6.703 7.135 1.00 0.00 H new ATOM 0 HA THR P 9 -0.652 9.184 8.663 1.00 0.00 H new ATOM 0 HB THR P 9 1.171 9.810 7.429 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.851 8.645 5.493 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.781 7.919 7.462 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.784 7.997 8.934 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.420 6.792 7.676 1.00 0.00 H new ATOM 192 N SER P 10 -1.486 10.809 6.778 1.00 0.00 N ATOM 193 CA SER P 10 -2.223 11.684 5.857 1.00 0.00 C ATOM 194 C SER P 10 -1.806 11.542 4.384 1.00 0.00 C ATOM 195 O SER P 10 -2.509 12.065 3.520 1.00 0.00 O ATOM 196 CB SER P 10 -2.105 13.147 6.290 1.00 0.00 C ATOM 197 OG SER P 10 -2.358 13.293 7.682 1.00 0.00 O ATOM 0 H SER P 10 -0.944 11.318 7.476 1.00 0.00 H new ATOM 0 HA SER P 10 -3.261 11.357 5.916 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.107 13.518 6.058 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.811 13.755 5.724 1.00 0.00 H new ATOM 0 HG SER P 10 -2.274 14.237 7.932 1.00 0.00 H new ATOM 203 N GLN P 11 -0.712 10.824 4.079 1.00 0.00 N ATOM 204 CA GLN P 11 -0.284 10.463 2.724 1.00 0.00 C ATOM 205 C GLN P 11 -0.758 9.059 2.312 1.00 0.00 C ATOM 206 O GLN P 11 -1.202 8.880 1.177 1.00 0.00 O ATOM 207 CB GLN P 11 1.246 10.610 2.646 1.00 0.00 C ATOM 208 CG GLN P 11 1.815 10.422 1.229 1.00 0.00 C ATOM 209 CD GLN P 11 2.333 9.010 0.950 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.479 8.675 1.219 1.00 0.00 O ATOM 211 NE2 GLN P 11 1.526 8.124 0.405 1.00 0.00 N ATOM 0 H GLN P 11 -0.081 10.468 4.797 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.750 11.139 2.007 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.526 11.598 3.012 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.706 9.881 3.312 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.040 10.664 0.502 1.00 0.00 H new ATOM 0 HG3 GLN P 11 2.627 11.133 1.077 1.00 0.00 H new ATOM 0 HE21 GLN P 11 0.567 8.382 0.173 1.00 0.00 H new ATOM 0 HE22 GLN P 11 1.860 7.179 0.215 1.00 0.00 H new ATOM 220 N GLN P 12 -0.702 8.063 3.204 1.00 0.00 N ATOM 221 CA GLN P 12 -1.135 6.685 2.905 1.00 0.00 C ATOM 222 C GLN P 12 -2.625 6.627 2.554 1.00 0.00 C ATOM 223 O GLN P 12 -3.029 5.971 1.592 1.00 0.00 O ATOM 224 CB GLN P 12 -0.892 5.786 4.124 1.00 0.00 C ATOM 225 CG GLN P 12 0.593 5.516 4.365 1.00 0.00 C ATOM 226 CD GLN P 12 0.830 4.722 5.645 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.107 4.824 6.627 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.853 3.902 5.677 1.00 0.00 N ATOM 0 H GLN P 12 -0.356 8.186 4.155 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.555 6.339 2.049 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.321 6.256 5.009 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.412 4.839 3.982 1.00 0.00 H new ATOM 0 HG2 GLN P 12 1.004 4.968 3.517 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.129 6.463 4.422 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.460 3.812 4.862 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.042 3.354 6.517 1.00 0.00 H new ATOM 237 N LEU P 13 -3.431 7.376 3.312 1.00 0.00 N ATOM 238 CA LEU P 13 -4.879 7.510 3.126 1.00 0.00 C ATOM 239 C LEU P 13 -5.260 7.991 1.716 1.00 0.00 C ATOM 240 O LEU P 13 -6.291 7.578 1.187 1.00 0.00 O ATOM 241 CB LEU P 13 -5.397 8.494 4.187 1.00 0.00 C ATOM 242 CG LEU P 13 -5.252 7.981 5.637 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.459 9.125 6.623 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.231 6.853 5.945 1.00 0.00 C ATOM 0 H LEU P 13 -3.082 7.924 4.098 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.338 6.528 3.240 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.858 9.436 4.089 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.448 8.706 3.990 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.242 7.584 5.741 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.354 8.751 7.641 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.714 9.900 6.443 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.457 9.543 6.491 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.094 6.523 6.975 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.252 7.211 5.812 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.048 6.018 5.269 1.00 0.00 H new ATOM 256 N GLN P 14 -4.407 8.810 1.088 1.00 0.00 N ATOM 257 CA GLN P 14 -4.628 9.334 -0.267 1.00 0.00 C ATOM 258 C GLN P 14 -4.517 8.229 -1.323 1.00 0.00 C ATOM 259 O GLN P 14 -5.334 8.159 -2.238 1.00 0.00 O ATOM 260 CB GLN P 14 -3.634 10.460 -0.607 1.00 0.00 C ATOM 261 CG GLN P 14 -3.507 11.549 0.463 1.00 0.00 C ATOM 262 CD GLN P 14 -4.823 12.224 0.844 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.716 12.447 0.037 1.00 0.00 O ATOM 264 NE2 GLN P 14 -4.978 12.586 2.099 1.00 0.00 N ATOM 0 H GLN P 14 -3.535 9.131 1.510 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.640 9.738 -0.281 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.651 10.019 -0.776 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -3.940 10.925 -1.544 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.067 11.110 1.358 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.813 12.311 0.107 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.238 12.404 2.777 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.838 13.049 2.394 1.00 0.00 H new ATOM 273 N GLU P 15 -3.532 7.338 -1.184 1.00 0.00 N ATOM 274 CA GLU P 15 -3.327 6.221 -2.115 1.00 0.00 C ATOM 275 C GLU P 15 -4.400 5.139 -1.942 1.00 0.00 C ATOM 276 O GLU P 15 -4.856 4.554 -2.928 1.00 0.00 O ATOM 277 CB GLU P 15 -1.917 5.631 -1.943 1.00 0.00 C ATOM 278 CG GLU P 15 -0.787 6.674 -2.006 1.00 0.00 C ATOM 279 CD GLU P 15 -0.850 7.604 -3.239 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.151 7.133 -4.363 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.575 8.818 -3.091 1.00 0.00 O ATOM 0 H GLU P 15 -2.853 7.369 -0.423 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.419 6.609 -3.129 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.866 5.113 -0.985 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.751 4.884 -2.719 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.820 7.284 -1.103 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.172 6.155 -2.005 1.00 0.00 H new ATOM 288 N LEU P 16 -4.867 4.932 -0.705 1.00 0.00 N ATOM 289 CA LEU P 16 -5.971 4.032 -0.381 1.00 0.00 C ATOM 290 C LEU P 16 -7.287 4.518 -1.004 1.00 0.00 C ATOM 291 O LEU P 16 -7.923 3.763 -1.740 1.00 0.00 O ATOM 292 CB LEU P 16 -6.072 3.902 1.146 1.00 0.00 C ATOM 293 CG LEU P 16 -4.917 3.091 1.760 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.765 3.414 3.242 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.151 1.591 1.595 1.00 0.00 C ATOM 0 H LEU P 16 -4.476 5.398 0.114 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.777 3.047 -0.807 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.085 4.898 1.589 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.019 3.426 1.402 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.004 3.367 1.232 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.944 2.831 3.659 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.554 4.477 3.363 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.688 3.165 3.765 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.320 1.042 2.038 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.078 1.310 2.095 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.222 1.348 0.535 1.00 0.00 H new ATOM 307 N GLU P 17 -7.669 5.786 -0.806 1.00 0.00 N ATOM 308 CA GLU P 17 -8.894 6.314 -1.426 1.00 0.00 C ATOM 309 C GLU P 17 -8.798 6.450 -2.953 1.00 0.00 C ATOM 310 O GLU P 17 -9.811 6.284 -3.631 1.00 0.00 O ATOM 311 CB GLU P 17 -9.380 7.608 -0.746 1.00 0.00 C ATOM 312 CG GLU P 17 -8.589 8.876 -1.090 1.00 0.00 C ATOM 313 CD GLU P 17 -9.219 10.112 -0.418 1.00 0.00 C ATOM 314 OE1 GLU P 17 -9.038 10.313 0.808 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.912 10.894 -1.115 1.00 0.00 O ATOM 0 H GLU P 17 -7.158 6.457 -0.232 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.662 5.560 -1.252 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.424 7.769 -1.015 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.348 7.464 0.334 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.555 8.765 -0.762 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.568 9.015 -2.171 1.00 0.00 H new ATOM 322 N ALA P 18 -7.604 6.683 -3.513 1.00 0.00 N ATOM 323 CA ALA P 18 -7.405 6.802 -4.961 1.00 0.00 C ATOM 324 C ALA P 18 -7.441 5.444 -5.683 1.00 0.00 C ATOM 325 O ALA P 18 -8.007 5.343 -6.776 1.00 0.00 O ATOM 326 CB ALA P 18 -6.090 7.543 -5.232 1.00 0.00 C ATOM 0 H ALA P 18 -6.747 6.794 -2.972 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.238 7.375 -5.368 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.938 7.634 -6.308 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.134 8.537 -4.787 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.262 6.986 -4.794 1.00 0.00 H new ATOM 332 N THR P 19 -6.882 4.387 -5.084 1.00 0.00 N ATOM 333 CA THR P 19 -6.934 3.027 -5.650 1.00 0.00 C ATOM 334 C THR P 19 -8.288 2.345 -5.407 1.00 0.00 C ATOM 335 O THR P 19 -8.719 1.521 -6.210 1.00 0.00 O ATOM 336 CB THR P 19 -5.739 2.187 -5.173 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.445 1.196 -6.135 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.953 1.501 -3.826 1.00 0.00 C ATOM 0 H THR P 19 -6.382 4.445 -4.197 1.00 0.00 H new ATOM 0 HA THR P 19 -6.847 3.114 -6.733 1.00 0.00 H new ATOM 0 HB THR P 19 -4.915 2.889 -5.046 1.00 0.00 H new ATOM 0 HG1 THR P 19 -4.682 0.661 -5.831 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.063 0.929 -3.563 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.140 2.254 -3.060 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.809 0.830 -3.892 1.00 0.00 H new ATOM 346 N PHE P 20 -9.025 2.759 -4.372 1.00 0.00 N ATOM 347 CA PHE P 20 -10.415 2.354 -4.128 1.00 0.00 C ATOM 348 C PHE P 20 -11.367 2.792 -5.259 1.00 0.00 C ATOM 349 O PHE P 20 -12.353 2.105 -5.525 1.00 0.00 O ATOM 350 CB PHE P 20 -10.857 2.891 -2.755 1.00 0.00 C ATOM 351 CG PHE P 20 -12.297 2.621 -2.340 1.00 0.00 C ATOM 352 CD1 PHE P 20 -12.847 1.325 -2.427 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.087 3.671 -1.829 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.172 1.085 -2.020 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.412 3.431 -1.421 1.00 0.00 C ATOM 356 CZ PHE P 20 -14.955 2.137 -1.516 1.00 0.00 C ATOM 0 H PHE P 20 -8.665 3.399 -3.664 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.465 1.265 -4.119 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.200 2.465 -1.997 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.698 3.969 -2.745 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.247 0.512 -2.808 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.673 4.665 -1.750 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.588 0.091 -2.095 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -15.013 4.241 -1.035 1.00 0.00 H new ATOM 0 HZ PHE P 20 -15.972 1.952 -1.202 1.00 0.00 H new ATOM 366 N GLN P 21 -11.057 3.879 -5.986 1.00 0.00 N ATOM 367 CA GLN P 21 -11.890 4.331 -7.112 1.00 0.00 C ATOM 368 C GLN P 21 -11.822 3.395 -8.330 1.00 0.00 C ATOM 369 O GLN P 21 -12.843 3.150 -8.978 1.00 0.00 O ATOM 370 CB GLN P 21 -11.505 5.753 -7.563 1.00 0.00 C ATOM 371 CG GLN P 21 -11.533 6.843 -6.484 1.00 0.00 C ATOM 372 CD GLN P 21 -12.763 6.785 -5.581 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.900 6.914 -6.014 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.581 6.576 -4.295 1.00 0.00 N ATOM 0 H GLN P 21 -10.236 4.460 -5.814 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.912 4.323 -6.732 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.501 5.717 -7.986 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -12.179 6.051 -8.366 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.638 6.755 -5.869 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.494 7.820 -6.966 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.637 6.467 -3.925 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.384 6.523 -3.668 1.00 0.00 H new ATOM 383 N ARG P 22 -10.626 2.872 -8.637 1.00 0.00 N ATOM 384 CA ARG P 22 -10.377 1.964 -9.777 1.00 0.00 C ATOM 385 C ARG P 22 -10.520 0.483 -9.432 1.00 0.00 C ATOM 386 O ARG P 22 -10.774 -0.329 -10.323 1.00 0.00 O ATOM 387 CB ARG P 22 -9.019 2.280 -10.426 1.00 0.00 C ATOM 388 CG ARG P 22 -7.795 2.036 -9.522 1.00 0.00 C ATOM 389 CD ARG P 22 -6.653 3.018 -9.803 1.00 0.00 C ATOM 390 NE ARG P 22 -6.996 4.376 -9.327 1.00 0.00 N ATOM 391 CZ ARG P 22 -6.901 5.525 -9.969 1.00 0.00 C ATOM 392 NH1 ARG P 22 -6.416 5.628 -11.173 1.00 0.00 N ATOM 393 NH2 ARG P 22 -7.312 6.608 -9.377 1.00 0.00 N ATOM 0 H ARG P 22 -9.786 3.069 -8.093 1.00 0.00 H new ATOM 0 HA ARG P 22 -11.165 2.154 -10.506 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.914 1.675 -11.327 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -9.017 3.323 -10.741 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -8.096 2.122 -8.478 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.437 1.017 -9.667 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -5.743 2.675 -9.311 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -6.446 3.045 -10.873 1.00 0.00 H new ATOM 0 HE ARG P 22 -7.354 4.432 -8.374 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -6.088 4.796 -11.663 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -6.364 6.541 -11.626 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -7.699 6.559 -8.434 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -7.248 7.507 -9.855 1.00 0.00 H new ATOM 407 N ASN P 23 -10.395 0.138 -8.152 1.00 0.00 N ATOM 408 CA ASN P 23 -10.585 -1.212 -7.633 1.00 0.00 C ATOM 409 C ASN P 23 -11.425 -1.168 -6.346 1.00 0.00 C ATOM 410 O ASN P 23 -10.919 -0.828 -5.280 1.00 0.00 O ATOM 411 CB ASN P 23 -9.203 -1.854 -7.413 1.00 0.00 C ATOM 412 CG ASN P 23 -9.303 -3.332 -7.062 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.367 -3.879 -6.804 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.198 -4.040 -7.068 1.00 0.00 N ATOM 0 H ASN P 23 -10.151 0.812 -7.426 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.135 -1.826 -8.346 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.602 -1.737 -8.315 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.683 -1.327 -6.613 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.230 -5.038 -6.859 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.307 -3.592 -7.282 1.00 0.00 H new ATOM 421 N HIS P 24 -12.706 -1.533 -6.431 1.00 0.00 N ATOM 422 CA HIS P 24 -13.632 -1.509 -5.286 1.00 0.00 C ATOM 423 C HIS P 24 -13.511 -2.751 -4.383 1.00 0.00 C ATOM 424 O HIS P 24 -14.107 -2.783 -3.303 1.00 0.00 O ATOM 425 CB HIS P 24 -15.071 -1.317 -5.796 1.00 0.00 C ATOM 426 CG HIS P 24 -15.406 0.088 -6.250 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.447 0.869 -5.737 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.778 0.797 -7.236 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.414 2.029 -6.417 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.422 2.011 -7.323 1.00 0.00 N ATOM 0 H HIS P 24 -13.136 -1.856 -7.298 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.356 -0.665 -4.654 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.240 -2.002 -6.627 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.763 -1.601 -5.003 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.939 0.468 -7.831 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -17.089 2.857 -6.257 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -15.186 2.767 -7.965 1.00 0.00 H new ATOM 438 N TYR P 25 -12.763 -3.778 -4.802 1.00 0.00 N ATOM 439 CA TYR P 25 -12.675 -5.083 -4.131 1.00 0.00 C ATOM 440 C TYR P 25 -11.308 -5.780 -4.362 1.00 0.00 C ATOM 441 O TYR P 25 -11.246 -6.848 -4.982 1.00 0.00 O ATOM 442 CB TYR P 25 -13.897 -5.946 -4.530 1.00 0.00 C ATOM 443 CG TYR P 25 -14.328 -5.890 -5.992 1.00 0.00 C ATOM 444 CD1 TYR P 25 -13.753 -6.749 -6.951 1.00 0.00 C ATOM 445 CD2 TYR P 25 -15.326 -4.976 -6.388 1.00 0.00 C ATOM 446 CE1 TYR P 25 -14.154 -6.680 -8.300 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.729 -4.902 -7.736 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.142 -5.752 -8.698 1.00 0.00 C ATOM 449 OH TYR P 25 -15.537 -5.675 -9.999 1.00 0.00 O ATOM 0 H TYR P 25 -12.185 -3.724 -5.641 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.715 -4.934 -3.052 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.677 -6.984 -4.280 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.743 -5.642 -3.914 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -13.001 -7.464 -6.650 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.784 -4.329 -5.654 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -13.706 -7.337 -9.030 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -16.488 -4.194 -8.034 1.00 0.00 H new ATOM 0 HH TYR P 25 -16.225 -4.983 -10.092 1.00 0.00 H new ATOM 459 N PRO P 26 -10.186 -5.206 -3.875 1.00 0.00 N ATOM 460 CA PRO P 26 -8.860 -5.806 -4.014 1.00 0.00 C ATOM 461 C PRO P 26 -8.722 -7.115 -3.217 1.00 0.00 C ATOM 462 O PRO P 26 -9.365 -7.329 -2.184 1.00 0.00 O ATOM 463 CB PRO P 26 -7.870 -4.737 -3.554 1.00 0.00 C ATOM 464 CG PRO P 26 -8.676 -3.963 -2.515 1.00 0.00 C ATOM 465 CD PRO P 26 -10.087 -3.971 -3.110 1.00 0.00 C ATOM 0 HA PRO P 26 -8.669 -6.099 -5.046 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -6.970 -5.176 -3.124 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.551 -4.098 -4.378 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.646 -4.445 -1.538 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.298 -2.949 -2.382 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.843 -3.935 -2.325 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.248 -3.102 -3.748 1.00 0.00 H new ATOM 473 N ASP P 27 -7.834 -7.977 -3.698 1.00 0.00 N ATOM 474 CA ASP P 27 -7.579 -9.349 -3.232 1.00 0.00 C ATOM 475 C ASP P 27 -6.165 -9.463 -2.640 1.00 0.00 C ATOM 476 O ASP P 27 -5.411 -8.496 -2.671 1.00 0.00 O ATOM 477 CB ASP P 27 -7.790 -10.310 -4.418 1.00 0.00 C ATOM 478 CG ASP P 27 -7.842 -11.802 -4.039 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.058 -12.130 -2.848 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.655 -12.653 -4.940 1.00 0.00 O ATOM 0 H ASP P 27 -7.227 -7.725 -4.478 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.272 -9.616 -2.434 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.720 -10.045 -4.921 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -6.984 -10.160 -5.137 1.00 0.00 H new ATOM 485 N MET P 28 -5.757 -10.627 -2.131 1.00 0.00 N ATOM 486 CA MET P 28 -4.424 -10.825 -1.533 1.00 0.00 C ATOM 487 C MET P 28 -3.258 -10.365 -2.431 1.00 0.00 C ATOM 488 O MET P 28 -2.216 -9.957 -1.921 1.00 0.00 O ATOM 489 CB MET P 28 -4.229 -12.297 -1.134 1.00 0.00 C ATOM 490 CG MET P 28 -4.215 -13.265 -2.329 1.00 0.00 C ATOM 491 SD MET P 28 -3.595 -14.927 -1.955 1.00 0.00 S ATOM 492 CE MET P 28 -1.815 -14.562 -1.942 1.00 0.00 C ATOM 0 H MET P 28 -6.339 -11.465 -2.119 1.00 0.00 H new ATOM 0 HA MET P 28 -4.398 -10.188 -0.649 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.291 -12.395 -0.588 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.027 -12.588 -0.451 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.228 -13.350 -2.721 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.602 -12.834 -3.121 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.326 -15.107 -2.749 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.662 -13.492 -2.082 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.388 -14.868 -0.987 1.00 0.00 H new ATOM 502 N SER P 29 -3.433 -10.391 -3.758 1.00 0.00 N ATOM 503 CA SER P 29 -2.417 -9.954 -4.723 1.00 0.00 C ATOM 504 C SER P 29 -2.449 -8.437 -4.950 1.00 0.00 C ATOM 505 O SER P 29 -1.406 -7.782 -4.946 1.00 0.00 O ATOM 506 CB SER P 29 -2.593 -10.686 -6.060 1.00 0.00 C ATOM 507 OG SER P 29 -2.533 -12.093 -5.870 1.00 0.00 O ATOM 0 H SER P 29 -4.293 -10.720 -4.196 1.00 0.00 H new ATOM 0 HA SER P 29 -1.445 -10.205 -4.298 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.549 -10.414 -6.507 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.815 -10.374 -6.757 1.00 0.00 H new ATOM 0 HG SER P 29 -2.649 -12.545 -6.732 1.00 0.00 H new ATOM 513 N THR P 30 -3.641 -7.851 -5.113 1.00 0.00 N ATOM 514 CA THR P 30 -3.827 -6.411 -5.373 1.00 0.00 C ATOM 515 C THR P 30 -3.718 -5.551 -4.114 1.00 0.00 C ATOM 516 O THR P 30 -3.158 -4.461 -4.178 1.00 0.00 O ATOM 517 CB THR P 30 -5.139 -6.121 -6.119 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.141 -7.059 -5.804 1.00 0.00 O ATOM 519 CG2 THR P 30 -4.939 -6.194 -7.631 1.00 0.00 C ATOM 0 H THR P 30 -4.519 -8.368 -5.068 1.00 0.00 H new ATOM 0 HA THR P 30 -2.999 -6.127 -6.022 1.00 0.00 H new ATOM 0 HB THR P 30 -5.442 -5.121 -5.808 1.00 0.00 H new ATOM 0 HG1 THR P 30 -6.960 -6.841 -6.296 1.00 0.00 H new ATOM 0 HG21 THR P 30 -5.883 -5.985 -8.133 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.195 -5.458 -7.936 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.596 -7.192 -7.905 1.00 0.00 H new ATOM 527 N ARG P 31 -4.155 -6.040 -2.948 1.00 0.00 N ATOM 528 CA ARG P 31 -3.908 -5.407 -1.641 1.00 0.00 C ATOM 529 C ARG P 31 -2.412 -5.264 -1.355 1.00 0.00 C ATOM 530 O ARG P 31 -1.959 -4.187 -0.982 1.00 0.00 O ATOM 531 CB ARG P 31 -4.586 -6.213 -0.522 1.00 0.00 C ATOM 532 CG ARG P 31 -6.117 -6.085 -0.556 1.00 0.00 C ATOM 533 CD ARG P 31 -6.790 -6.653 0.695 1.00 0.00 C ATOM 534 NE ARG P 31 -6.574 -8.103 0.857 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.417 -9.090 0.638 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.583 -8.943 0.077 1.00 0.00 N ATOM 537 NH2 ARG P 31 -7.062 -10.284 0.998 1.00 0.00 N ATOM 0 H ARG P 31 -4.699 -6.900 -2.881 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.337 -4.406 -1.673 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.309 -7.263 -0.615 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.216 -5.870 0.445 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.386 -5.034 -0.662 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.500 -6.603 -1.435 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.408 -6.134 1.574 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.861 -6.454 0.647 1.00 0.00 H new ATOM 0 HE ARG P 31 -5.647 -8.378 1.182 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -8.892 -8.018 -0.223 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.187 -9.753 -0.063 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -6.153 -10.436 1.436 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -7.691 -11.072 0.843 1.00 0.00 H new ATOM 551 N GLU P 32 -1.629 -6.317 -1.588 1.00 0.00 N ATOM 552 CA GLU P 32 -0.163 -6.244 -1.519 1.00 0.00 C ATOM 553 C GLU P 32 0.397 -5.243 -2.539 1.00 0.00 C ATOM 554 O GLU P 32 1.242 -4.424 -2.190 1.00 0.00 O ATOM 555 CB GLU P 32 0.471 -7.626 -1.740 1.00 0.00 C ATOM 556 CG GLU P 32 0.327 -8.529 -0.508 1.00 0.00 C ATOM 557 CD GLU P 32 0.994 -9.917 -0.665 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.673 -10.192 -1.686 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.875 -10.746 0.270 1.00 0.00 O ATOM 0 H GLU P 32 -1.987 -7.241 -1.829 1.00 0.00 H new ATOM 0 HA GLU P 32 0.095 -5.897 -0.518 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.002 -8.107 -2.598 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.527 -7.506 -1.980 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.762 -8.023 0.354 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.733 -8.668 -0.294 1.00 0.00 H new ATOM 566 N GLU P 33 -0.111 -5.242 -3.775 1.00 0.00 N ATOM 567 CA GLU P 33 0.362 -4.352 -4.846 1.00 0.00 C ATOM 568 C GLU P 33 0.268 -2.854 -4.498 1.00 0.00 C ATOM 569 O GLU P 33 1.141 -2.098 -4.922 1.00 0.00 O ATOM 570 CB GLU P 33 -0.376 -4.671 -6.158 1.00 0.00 C ATOM 571 CG GLU P 33 0.075 -3.799 -7.336 1.00 0.00 C ATOM 572 CD GLU P 33 -0.438 -4.360 -8.675 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.583 -4.039 -9.076 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.305 -5.121 -9.344 1.00 0.00 O ATOM 0 H GLU P 33 -0.867 -5.862 -4.065 1.00 0.00 H new ATOM 0 HA GLU P 33 1.427 -4.549 -4.971 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.218 -5.720 -6.410 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.447 -4.538 -6.006 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.293 -2.782 -7.200 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.163 -3.744 -7.355 1.00 0.00 H new ATOM 581 N ILE P 34 -0.717 -2.413 -3.702 1.00 0.00 N ATOM 582 CA ILE P 34 -0.783 -1.021 -3.204 1.00 0.00 C ATOM 583 C ILE P 34 0.048 -0.829 -1.922 1.00 0.00 C ATOM 584 O ILE P 34 0.633 0.233 -1.714 1.00 0.00 O ATOM 585 CB ILE P 34 -2.242 -0.493 -3.090 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.947 -0.774 -1.746 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.128 -1.030 -4.230 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.720 0.322 -0.696 1.00 0.00 C ATOM 0 H ILE P 34 -1.487 -3.002 -3.384 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.314 -0.389 -3.959 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.125 0.588 -3.161 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.017 -0.882 -1.922 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.591 -1.725 -1.350 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.140 -0.641 -4.118 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.720 -0.711 -5.189 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.152 -2.119 -4.190 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.244 0.059 0.223 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.653 0.415 -0.492 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.101 1.271 -1.072 1.00 0.00 H new ATOM 600 N ALA P 35 0.142 -1.855 -1.069 1.00 0.00 N ATOM 601 CA ALA P 35 0.830 -1.800 0.226 1.00 0.00 C ATOM 602 C ALA P 35 2.362 -1.694 0.087 1.00 0.00 C ATOM 603 O ALA P 35 3.045 -1.091 0.921 1.00 0.00 O ATOM 604 CB ALA P 35 0.437 -3.054 1.015 1.00 0.00 C ATOM 0 H ALA P 35 -0.268 -2.768 -1.264 1.00 0.00 H new ATOM 0 HA ALA P 35 0.522 -0.896 0.752 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.933 -3.044 1.985 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.643 -3.069 1.160 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.741 -3.942 0.461 1.00 0.00 H new ATOM 610 N VAL P 36 2.885 -2.265 -1.001 1.00 0.00 N ATOM 611 CA VAL P 36 4.307 -2.455 -1.326 1.00 0.00 C ATOM 612 C VAL P 36 5.107 -1.150 -1.404 1.00 0.00 C ATOM 613 O VAL P 36 6.282 -1.133 -1.031 1.00 0.00 O ATOM 614 CB VAL P 36 4.370 -3.272 -2.642 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.547 -2.983 -3.577 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.377 -4.770 -2.317 1.00 0.00 C ATOM 0 H VAL P 36 2.282 -2.636 -1.736 1.00 0.00 H new ATOM 0 HA VAL P 36 4.791 -2.998 -0.514 1.00 0.00 H new ATOM 0 HB VAL P 36 3.481 -2.955 -3.188 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.475 -3.619 -4.460 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.522 -1.936 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.483 -3.188 -3.058 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.421 -5.343 -3.243 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.246 -5.005 -1.703 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.468 -5.029 -1.773 1.00 0.00 H new ATOM 626 N TRP P 37 4.483 -0.055 -1.843 1.00 0.00 N ATOM 627 CA TRP P 37 5.110 1.268 -1.995 1.00 0.00 C ATOM 628 C TRP P 37 4.525 2.334 -1.055 1.00 0.00 C ATOM 629 O TRP P 37 4.885 3.510 -1.139 1.00 0.00 O ATOM 630 CB TRP P 37 5.080 1.687 -3.470 1.00 0.00 C ATOM 631 CG TRP P 37 3.760 1.518 -4.150 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.314 0.368 -4.693 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.683 2.485 -4.325 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.024 0.537 -5.139 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.574 1.823 -4.934 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.533 3.852 -4.015 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.361 2.478 -5.195 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.327 4.526 -4.292 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.241 3.841 -4.869 1.00 0.00 C ATOM 0 H TRP P 37 3.499 -0.060 -2.111 1.00 0.00 H new ATOM 0 HA TRP P 37 6.151 1.182 -1.684 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.376 2.734 -3.540 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.827 1.107 -4.012 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.883 -0.547 -4.767 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.467 -0.201 -5.570 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.352 4.389 -3.560 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.467 1.945 -5.639 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.235 5.577 -4.060 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.685 4.362 -5.062 1.00 0.00 H new ATOM 650 N THR P 38 3.649 1.923 -0.132 1.00 0.00 N ATOM 651 CA THR P 38 2.988 2.804 0.851 1.00 0.00 C ATOM 652 C THR P 38 3.378 2.491 2.297 1.00 0.00 C ATOM 653 O THR P 38 2.848 3.111 3.216 1.00 0.00 O ATOM 654 CB THR P 38 1.461 2.801 0.670 1.00 0.00 C ATOM 655 OG1 THR P 38 0.951 1.497 0.785 1.00 0.00 O ATOM 656 CG2 THR P 38 1.065 3.322 -0.711 1.00 0.00 C ATOM 0 H THR P 38 3.370 0.946 -0.041 1.00 0.00 H new ATOM 0 HA THR P 38 3.352 3.811 0.648 1.00 0.00 H new ATOM 0 HB THR P 38 1.052 3.447 1.447 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.858 1.102 -0.107 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.021 3.307 -0.808 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.426 4.343 -0.832 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.506 2.687 -1.480 1.00 0.00 H new ATOM 664 N ASN P 39 4.331 1.577 2.521 1.00 0.00 N ATOM 665 CA ASN P 39 4.773 1.105 3.843 1.00 0.00 C ATOM 666 C ASN P 39 3.634 0.495 4.698 1.00 0.00 C ATOM 667 O ASN P 39 3.531 0.739 5.903 1.00 0.00 O ATOM 668 CB ASN P 39 5.580 2.213 4.552 1.00 0.00 C ATOM 669 CG ASN P 39 6.436 1.708 5.707 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.731 0.529 5.850 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.901 2.599 6.555 1.00 0.00 N ATOM 0 H ASN P 39 4.836 1.127 1.757 1.00 0.00 H new ATOM 0 HA ASN P 39 5.445 0.260 3.695 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.224 2.704 3.822 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.890 2.969 4.927 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.503 2.305 7.325 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.660 3.584 6.443 1.00 0.00 H new ATOM 678 N LEU P 40 2.762 -0.283 4.052 1.00 0.00 N ATOM 679 CA LEU P 40 1.653 -1.029 4.663 1.00 0.00 C ATOM 680 C LEU P 40 1.826 -2.553 4.483 1.00 0.00 C ATOM 681 O LEU P 40 2.784 -3.023 3.866 1.00 0.00 O ATOM 682 CB LEU P 40 0.327 -0.526 4.045 1.00 0.00 C ATOM 683 CG LEU P 40 -0.042 0.937 4.345 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.349 1.284 3.635 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.246 1.172 5.841 1.00 0.00 C ATOM 0 H LEU P 40 2.810 -0.418 3.042 1.00 0.00 H new ATOM 0 HA LEU P 40 1.642 -0.851 5.738 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.382 -0.652 2.964 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.482 -1.165 4.400 1.00 0.00 H new ATOM 0 HG LEU P 40 0.780 1.562 3.995 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.613 2.320 3.846 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.225 1.152 2.560 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.142 0.627 3.992 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.505 2.217 6.013 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.052 0.534 6.203 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.674 0.934 6.375 1.00 0.00 H new ATOM 697 N THR P 41 0.872 -3.326 5.008 1.00 0.00 N ATOM 698 CA THR P 41 0.707 -4.770 4.744 1.00 0.00 C ATOM 699 C THR P 41 -0.723 -5.045 4.267 1.00 0.00 C ATOM 700 O THR P 41 -1.605 -4.202 4.440 1.00 0.00 O ATOM 701 CB THR P 41 1.107 -5.615 5.965 1.00 0.00 C ATOM 702 OG1 THR P 41 1.072 -6.986 5.629 1.00 0.00 O ATOM 703 CG2 THR P 41 0.204 -5.408 7.182 1.00 0.00 C ATOM 0 H THR P 41 0.168 -2.959 5.649 1.00 0.00 H new ATOM 0 HA THR P 41 1.385 -5.070 3.945 1.00 0.00 H new ATOM 0 HB THR P 41 2.111 -5.287 6.236 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.329 -7.521 6.409 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.549 -6.037 8.002 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.239 -4.362 7.487 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.821 -5.677 6.925 1.00 0.00 H new ATOM 711 N GLU P 42 -0.993 -6.205 3.664 1.00 0.00 N ATOM 712 CA GLU P 42 -2.286 -6.483 3.016 1.00 0.00 C ATOM 713 C GLU P 42 -3.478 -6.410 3.984 1.00 0.00 C ATOM 714 O GLU P 42 -4.564 -5.996 3.585 1.00 0.00 O ATOM 715 CB GLU P 42 -2.220 -7.811 2.246 1.00 0.00 C ATOM 716 CG GLU P 42 -2.476 -9.094 3.051 1.00 0.00 C ATOM 717 CD GLU P 42 -3.971 -9.451 3.132 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.600 -9.708 2.081 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.546 -9.514 4.242 1.00 0.00 O ATOM 0 H GLU P 42 -0.329 -6.977 3.609 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.471 -5.687 2.295 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.946 -7.769 1.434 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.234 -7.889 1.788 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.933 -9.921 2.593 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.080 -8.972 4.059 1.00 0.00 H new ATOM 726 N ALA P 43 -3.258 -6.718 5.265 1.00 0.00 N ATOM 727 CA ALA P 43 -4.245 -6.595 6.339 1.00 0.00 C ATOM 728 C ALA P 43 -4.617 -5.138 6.656 1.00 0.00 C ATOM 729 O ALA P 43 -5.771 -4.872 6.993 1.00 0.00 O ATOM 730 CB ALA P 43 -3.707 -7.327 7.574 1.00 0.00 C ATOM 0 H ALA P 43 -2.359 -7.071 5.593 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.176 -7.055 6.008 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.428 -7.247 8.387 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.547 -8.378 7.333 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.763 -6.877 7.881 1.00 0.00 H new ATOM 736 N ARG P 44 -3.696 -4.178 6.483 1.00 0.00 N ATOM 737 CA ARG P 44 -4.010 -2.742 6.609 1.00 0.00 C ATOM 738 C ARG P 44 -4.882 -2.265 5.452 1.00 0.00 C ATOM 739 O ARG P 44 -5.822 -1.506 5.663 1.00 0.00 O ATOM 740 CB ARG P 44 -2.720 -1.900 6.665 1.00 0.00 C ATOM 741 CG ARG P 44 -1.875 -2.102 7.931 1.00 0.00 C ATOM 742 CD ARG P 44 -2.608 -1.552 9.157 1.00 0.00 C ATOM 743 NE ARG P 44 -1.771 -1.590 10.371 1.00 0.00 N ATOM 744 CZ ARG P 44 -2.107 -1.115 11.557 1.00 0.00 C ATOM 745 NH1 ARG P 44 -3.280 -0.599 11.793 1.00 0.00 N ATOM 746 NH2 ARG P 44 -1.264 -1.132 12.548 1.00 0.00 N ATOM 0 H ARG P 44 -2.721 -4.370 6.254 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.561 -2.610 7.540 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.109 -2.139 5.795 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -2.987 -0.846 6.587 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.666 -3.163 8.070 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.914 -1.600 7.818 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.917 -0.525 8.963 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.516 -2.131 9.325 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.851 -2.022 10.287 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -3.976 -0.552 11.048 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -3.503 -0.242 12.722 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -0.328 -1.516 12.415 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -1.539 -0.761 13.458 1.00 0.00 H new ATOM 760 N VAL P 45 -4.625 -2.761 4.244 1.00 0.00 N ATOM 761 CA VAL P 45 -5.468 -2.469 3.075 1.00 0.00 C ATOM 762 C VAL P 45 -6.843 -3.116 3.248 1.00 0.00 C ATOM 763 O VAL P 45 -7.857 -2.436 3.128 1.00 0.00 O ATOM 764 CB VAL P 45 -4.791 -2.909 1.767 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.543 -2.352 0.554 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.341 -2.418 1.715 1.00 0.00 C ATOM 0 H VAL P 45 -3.834 -3.373 4.043 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.604 -1.390 3.007 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.808 -3.998 1.739 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.047 -2.675 -0.361 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.569 -2.721 0.561 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.549 -1.263 0.598 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.881 -2.741 0.781 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.323 -1.330 1.771 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.786 -2.834 2.556 1.00 0.00 H new ATOM 776 N ARG P 46 -6.890 -4.396 3.640 1.00 0.00 N ATOM 777 CA ARG P 46 -8.123 -5.148 3.927 1.00 0.00 C ATOM 778 C ARG P 46 -8.992 -4.432 4.965 1.00 0.00 C ATOM 779 O ARG P 46 -10.174 -4.208 4.718 1.00 0.00 O ATOM 780 CB ARG P 46 -7.735 -6.565 4.397 1.00 0.00 C ATOM 781 CG ARG P 46 -8.928 -7.529 4.472 1.00 0.00 C ATOM 782 CD ARG P 46 -8.597 -8.782 5.296 1.00 0.00 C ATOM 783 NE ARG P 46 -7.519 -9.607 4.706 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.569 -10.888 4.389 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.665 -11.594 4.429 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.476 -11.483 4.024 1.00 0.00 N ATOM 0 H ARG P 46 -6.047 -4.955 3.771 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.724 -5.217 3.020 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.989 -6.974 3.716 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.268 -6.499 5.380 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.782 -7.017 4.916 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.221 -7.823 3.464 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.304 -8.479 6.301 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.496 -9.390 5.396 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.636 -9.131 4.523 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.542 -11.159 4.716 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.645 -12.581 4.173 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.600 -10.962 3.986 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.492 -12.472 3.775 1.00 0.00 H new ATOM 800 N VAL P 47 -8.412 -4.025 6.098 1.00 0.00 N ATOM 801 CA VAL P 47 -9.155 -3.382 7.196 1.00 0.00 C ATOM 802 C VAL P 47 -9.623 -1.968 6.830 1.00 0.00 C ATOM 803 O VAL P 47 -10.750 -1.596 7.164 1.00 0.00 O ATOM 804 CB VAL P 47 -8.354 -3.443 8.517 1.00 0.00 C ATOM 805 CG1 VAL P 47 -7.299 -2.353 8.673 1.00 0.00 C ATOM 806 CG2 VAL P 47 -9.295 -3.398 9.721 1.00 0.00 C ATOM 0 H VAL P 47 -7.415 -4.130 6.284 1.00 0.00 H new ATOM 0 HA VAL P 47 -10.070 -3.951 7.361 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.819 -4.392 8.474 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -6.788 -2.475 9.628 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -6.575 -2.429 7.862 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -7.779 -1.375 8.641 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -8.712 -3.442 10.641 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -9.869 -2.472 9.700 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -9.976 -4.248 9.682 1.00 0.00 H new ATOM 816 N TRP P 48 -8.823 -1.203 6.078 1.00 0.00 N ATOM 817 CA TRP P 48 -9.217 0.117 5.572 1.00 0.00 C ATOM 818 C TRP P 48 -10.379 0.011 4.580 1.00 0.00 C ATOM 819 O TRP P 48 -11.389 0.694 4.738 1.00 0.00 O ATOM 820 CB TRP P 48 -8.010 0.812 4.929 1.00 0.00 C ATOM 821 CG TRP P 48 -8.221 2.261 4.613 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.813 3.287 5.391 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.867 2.872 3.452 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.133 4.484 4.782 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.776 4.291 3.581 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.519 2.382 2.300 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.304 5.172 2.627 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.067 3.254 1.341 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.972 4.645 1.511 1.00 0.00 C ATOM 0 H TRP P 48 -7.882 -1.483 5.803 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.563 0.718 6.413 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.155 0.720 5.599 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.752 0.287 4.009 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.313 3.186 6.343 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -7.919 5.401 5.175 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.599 1.315 2.151 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.198 6.240 2.749 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.563 2.852 0.470 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.413 5.309 0.783 1.00 0.00 H new ATOM 840 N PHE P 49 -10.281 -0.899 3.603 1.00 0.00 N ATOM 841 CA PHE P 49 -11.319 -1.127 2.590 1.00 0.00 C ATOM 842 C PHE P 49 -12.613 -1.691 3.196 1.00 0.00 C ATOM 843 O PHE P 49 -13.700 -1.380 2.702 1.00 0.00 O ATOM 844 CB PHE P 49 -10.765 -2.056 1.495 1.00 0.00 C ATOM 845 CG PHE P 49 -10.025 -1.347 0.370 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.802 -0.678 0.596 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.568 -1.359 -0.928 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.144 -0.020 -0.459 1.00 0.00 C ATOM 849 CE2 PHE P 49 -9.906 -0.705 -1.976 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.704 -0.025 -1.742 1.00 0.00 C ATOM 0 H PHE P 49 -9.468 -1.505 3.492 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.584 -0.165 2.150 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.090 -2.777 1.957 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.592 -2.623 1.067 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.369 -0.672 1.585 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.498 -1.874 -1.117 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.208 0.488 -0.279 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.326 -0.725 -2.971 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.210 0.494 -2.550 1.00 0.00 H new ATOM 860 N LYS P 50 -12.520 -2.476 4.277 1.00 0.00 N ATOM 861 CA LYS P 50 -13.676 -2.997 5.030 1.00 0.00 C ATOM 862 C LYS P 50 -14.406 -1.887 5.795 1.00 0.00 C ATOM 863 O LYS P 50 -15.635 -1.831 5.769 1.00 0.00 O ATOM 864 CB LYS P 50 -13.211 -4.136 5.958 1.00 0.00 C ATOM 865 CG LYS P 50 -14.393 -4.829 6.662 1.00 0.00 C ATOM 866 CD LYS P 50 -13.976 -6.060 7.481 1.00 0.00 C ATOM 867 CE LYS P 50 -13.098 -5.693 8.686 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.807 -6.884 9.529 1.00 0.00 N ATOM 0 H LYS P 50 -11.624 -2.774 4.663 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.403 -3.401 4.325 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.654 -4.871 5.378 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.527 -3.737 6.707 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.885 -4.113 7.320 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.126 -5.130 5.914 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.868 -6.580 7.830 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.434 -6.754 6.838 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.163 -5.255 8.337 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.600 -4.934 9.286 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.212 -6.602 10.334 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.699 -7.286 9.881 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.306 -7.597 8.961 1.00 0.00 H new ATOM 882 N ASN P 51 -13.666 -0.964 6.412 1.00 0.00 N ATOM 883 CA ASN P 51 -14.253 0.219 7.052 1.00 0.00 C ATOM 884 C ASN P 51 -14.845 1.200 6.025 1.00 0.00 C ATOM 885 O ASN P 51 -15.942 1.717 6.237 1.00 0.00 O ATOM 886 CB ASN P 51 -13.207 0.900 7.956 1.00 0.00 C ATOM 887 CG ASN P 51 -13.092 0.223 9.310 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.777 0.568 10.263 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.242 -0.766 9.441 1.00 0.00 N ATOM 0 H ASN P 51 -12.650 -1.013 6.483 1.00 0.00 H new ATOM 0 HA ASN P 51 -15.087 -0.109 7.673 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.236 0.885 7.461 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.477 1.947 8.097 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -12.153 -1.246 10.336 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.670 -1.055 8.648 1.00 0.00 H new