USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=8 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= -1.83 F(o=-2.7!,f=-1.8) USER MOD Set 1.2: P 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 10 THR OG1 : rot 180:sc= -0.0816 USER MOD Single : P 11 SER OG : rot 180:sc= 0 USER MOD Single : P 12 SER OG : rot 180:sc= 0 USER MOD Single : P 13 GLN : amide:sc= 0.115 X(o=0.12,f=0) USER MOD Single : P 19 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.18) USER MOD Single : P 23 GLN : amide:sc= 0.55 K(o=0.55,f=-0.025) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= -0.0396 USER MOD Single : P 36 SER OG : rot 27:sc= 1.07 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -0.491 K(o=-0.49,f=-6.5!) 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 -14.787 -4.987 -1.435 1.00 0.00 N ATOM 159 CA THR P 10 -16.192 -5.347 -1.872 1.00 0.00 C ATOM 160 C THR P 10 -16.650 -4.176 -2.780 1.00 0.00 C ATOM 161 O THR P 10 -16.275 -3.007 -2.458 1.00 0.00 O ATOM 162 CB THR P 10 -17.150 -5.763 -0.756 1.00 0.00 C ATOM 163 OG1 THR P 10 -17.673 -4.581 -0.169 1.00 0.00 O ATOM 164 CG2 THR P 10 -16.641 -6.606 0.378 1.00 0.00 C ATOM 0 HA THR P 10 -16.199 -6.281 -2.434 1.00 0.00 H new ATOM 0 HB THR P 10 -17.858 -6.408 -1.276 1.00 0.00 H new ATOM 0 HG1 THR P 10 -18.293 -4.820 0.551 1.00 0.00 H new ATOM 0 HG21 THR P 10 -17.454 -6.806 1.076 1.00 0.00 H new ATOM 0 HG22 THR P 10 -16.258 -7.549 -0.013 1.00 0.00 H new ATOM 0 HG23 THR P 10 -15.841 -6.076 0.895 1.00 0.00 H new ATOM 172 N SER P 11 -17.582 -4.569 -3.666 1.00 0.00 N ATOM 173 CA SER P 11 -18.343 -3.602 -4.514 1.00 0.00 C ATOM 174 C SER P 11 -18.986 -2.479 -3.679 1.00 0.00 C ATOM 175 O SER P 11 -18.896 -1.377 -4.139 1.00 0.00 O ATOM 176 CB SER P 11 -19.328 -4.314 -5.415 1.00 0.00 C ATOM 177 OG SER P 11 -18.753 -5.189 -6.238 1.00 0.00 O ATOM 0 H SER P 11 -17.834 -5.545 -3.822 1.00 0.00 H new ATOM 0 HA SER P 11 -17.628 -3.106 -5.171 1.00 0.00 H new ATOM 0 HB2 SER P 11 -20.063 -4.833 -4.800 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.871 -3.575 -6.004 1.00 0.00 H new ATOM 0 HG SER P 11 -19.439 -5.617 -6.792 1.00 0.00 H new ATOM 183 N SER P 12 -19.587 -2.715 -2.517 1.00 0.00 N ATOM 184 CA SER P 12 -20.216 -1.737 -1.622 1.00 0.00 C ATOM 185 C SER P 12 -19.166 -0.736 -1.047 1.00 0.00 C ATOM 186 O SER P 12 -19.429 0.413 -0.963 1.00 0.00 O ATOM 187 CB SER P 12 -20.843 -2.460 -0.395 1.00 0.00 C ATOM 188 OG SER P 12 -21.799 -3.315 -0.889 1.00 0.00 O ATOM 0 H SER P 12 -19.655 -3.662 -2.145 1.00 0.00 H new ATOM 0 HA SER P 12 -20.967 -1.210 -2.210 1.00 0.00 H new ATOM 0 HB2 SER P 12 -20.083 -3.009 0.161 1.00 0.00 H new ATOM 0 HB3 SER P 12 -21.285 -1.741 0.294 1.00 0.00 H new ATOM 0 HG SER P 12 -22.222 -3.796 -0.147 1.00 0.00 H new ATOM 194 N GLN P 13 -17.929 -1.172 -0.780 1.00 0.00 N ATOM 195 CA GLN P 13 -16.751 -0.352 -0.407 1.00 0.00 C ATOM 196 C GLN P 13 -16.269 0.522 -1.547 1.00 0.00 C ATOM 197 O GLN P 13 -16.035 1.738 -1.371 1.00 0.00 O ATOM 198 CB GLN P 13 -15.550 -1.097 0.098 1.00 0.00 C ATOM 199 CG GLN P 13 -16.052 -1.856 1.349 1.00 0.00 C ATOM 200 CD GLN P 13 -14.907 -2.507 2.171 1.00 0.00 C ATOM 201 OE1 GLN P 13 -14.184 -3.358 1.716 1.00 0.00 O ATOM 202 NE2 GLN P 13 -14.739 -2.173 3.401 1.00 0.00 N ATOM 0 H GLN P 13 -17.701 -2.165 -0.819 1.00 0.00 H new ATOM 0 HA GLN P 13 -17.152 0.234 0.420 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -15.166 -1.786 -0.655 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.738 -0.415 0.349 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -16.602 -1.165 1.988 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.753 -2.631 1.039 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -15.332 -1.457 3.821 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -14.013 -2.624 3.957 1.00 0.00 H new ATOM 211 N ILE P 14 -16.105 -0.068 -2.718 1.00 0.00 N ATOM 212 CA ILE P 14 -15.613 0.628 -3.914 1.00 0.00 C ATOM 213 C ILE P 14 -16.646 1.685 -4.327 1.00 0.00 C ATOM 214 O ILE P 14 -16.224 2.841 -4.648 1.00 0.00 O ATOM 215 CB ILE P 14 -15.283 -0.364 -5.000 1.00 0.00 C ATOM 216 CG1 ILE P 14 -14.203 -1.286 -4.479 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.781 0.520 -6.184 1.00 0.00 C ATOM 218 CD1 ILE P 14 -14.054 -2.589 -5.234 1.00 0.00 C ATOM 0 H ILE P 14 -16.309 -1.055 -2.876 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.680 1.152 -3.707 1.00 0.00 H new ATOM 0 HB ILE P 14 -16.117 -0.992 -5.313 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.250 -0.757 -4.506 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -14.412 -1.511 -3.433 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.515 -0.118 -7.027 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.571 1.208 -6.485 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.906 1.088 -5.869 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -13.256 -3.180 -4.785 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.989 -3.146 -5.186 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.809 -2.380 -6.275 1.00 0.00 H new ATOM 230 N ALA P 15 -17.925 1.392 -4.236 1.00 0.00 N ATOM 231 CA ALA P 15 -18.964 2.334 -4.413 1.00 0.00 C ATOM 232 C ALA P 15 -18.847 3.477 -3.385 1.00 0.00 C ATOM 233 O ALA P 15 -18.775 4.621 -3.809 1.00 0.00 O ATOM 234 CB ALA P 15 -20.255 1.523 -4.290 1.00 0.00 C ATOM 0 H ALA P 15 -18.263 0.452 -4.029 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.927 2.838 -5.379 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -21.113 2.183 -4.416 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.275 0.752 -5.060 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.298 1.055 -3.306 1.00 0.00 H new ATOM 240 N GLU P 16 -18.759 3.230 -2.066 1.00 0.00 N ATOM 241 CA GLU P 16 -18.715 4.362 -1.075 1.00 0.00 C ATOM 242 C GLU P 16 -17.460 5.213 -1.320 1.00 0.00 C ATOM 243 O GLU P 16 -17.485 6.407 -1.177 1.00 0.00 O ATOM 244 CB GLU P 16 -18.545 3.844 0.363 1.00 0.00 C ATOM 245 CG GLU P 16 -19.623 3.701 1.404 1.00 0.00 C ATOM 246 CD GLU P 16 -20.817 4.686 1.477 1.00 0.00 C ATOM 247 OE1 GLU P 16 -21.361 4.563 2.606 1.00 0.00 O ATOM 248 OE2 GLU P 16 -21.189 5.428 0.529 1.00 0.00 O ATOM 0 H GLU P 16 -18.717 2.297 -1.655 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.646 4.916 -1.196 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -18.104 2.852 0.264 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.788 4.485 0.815 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -20.044 2.702 1.289 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -19.130 3.729 2.376 1.00 0.00 H new ATOM 255 N LEU P 17 -16.298 4.503 -1.409 1.00 0.00 N ATOM 256 CA LEU P 17 -15.062 5.128 -1.555 1.00 0.00 C ATOM 257 C LEU P 17 -14.959 5.957 -2.729 1.00 0.00 C ATOM 258 O LEU P 17 -14.427 7.065 -2.544 1.00 0.00 O ATOM 259 CB LEU P 17 -13.885 4.134 -1.495 1.00 0.00 C ATOM 260 CG LEU P 17 -13.501 3.568 -0.134 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.762 2.237 -0.106 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.588 4.487 0.608 1.00 0.00 C ATOM 0 H LEU P 17 -16.251 3.485 -1.376 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.995 5.793 -0.694 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.120 3.296 -2.152 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -13.008 4.629 -1.912 1.00 0.00 H new ATOM 0 HG LEU P 17 -14.489 3.436 0.308 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -12.554 1.958 0.927 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -13.379 1.469 -0.572 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.824 2.330 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -12.337 4.049 1.574 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.676 4.639 0.030 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -13.083 5.445 0.763 1.00 0.00 H new ATOM 274 N GLU P 18 -15.491 5.557 -3.900 1.00 0.00 N ATOM 275 CA GLU P 18 -15.771 6.369 -5.010 1.00 0.00 C ATOM 276 C GLU P 18 -16.673 7.535 -4.628 1.00 0.00 C ATOM 277 O GLU P 18 -16.361 8.648 -4.950 1.00 0.00 O ATOM 278 CB GLU P 18 -16.354 5.548 -6.154 1.00 0.00 C ATOM 279 CG GLU P 18 -15.301 4.810 -7.015 1.00 0.00 C ATOM 280 CD GLU P 18 -15.855 3.977 -8.226 1.00 0.00 C ATOM 281 OE1 GLU P 18 -16.929 3.388 -8.218 1.00 0.00 O ATOM 282 OE2 GLU P 18 -15.123 3.882 -9.254 1.00 0.00 O ATOM 0 H GLU P 18 -15.739 4.582 -4.066 1.00 0.00 H new ATOM 0 HA GLU P 18 -14.832 6.795 -5.363 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.047 4.814 -5.742 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -16.935 6.208 -6.799 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -14.596 5.547 -7.400 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -14.738 4.139 -6.367 1.00 0.00 H new ATOM 289 N GLN P 19 -17.833 7.390 -3.911 1.00 0.00 N ATOM 290 CA GLN P 19 -18.634 8.485 -3.443 1.00 0.00 C ATOM 291 C GLN P 19 -17.929 9.687 -2.827 1.00 0.00 C ATOM 292 O GLN P 19 -18.139 10.796 -3.261 1.00 0.00 O ATOM 293 CB GLN P 19 -19.863 8.115 -2.629 1.00 0.00 C ATOM 294 CG GLN P 19 -20.910 7.380 -3.430 1.00 0.00 C ATOM 295 CD GLN P 19 -21.506 8.096 -4.648 1.00 0.00 C ATOM 296 OE1 GLN P 19 -22.463 8.819 -4.567 1.00 0.00 O ATOM 297 NE2 GLN P 19 -21.112 7.758 -5.817 1.00 0.00 N ATOM 0 H GLN P 19 -18.212 6.478 -3.657 1.00 0.00 H new ATOM 0 HA GLN P 19 -18.972 8.831 -4.420 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -19.559 7.495 -1.786 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -20.303 9.022 -2.215 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -20.473 6.442 -3.773 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.729 7.124 -2.757 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -20.303 7.146 -5.925 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -21.606 8.101 -6.641 1.00 0.00 H new ATOM 306 N HIS P 20 -17.096 9.447 -1.861 1.00 0.00 N ATOM 307 CA HIS P 20 -16.365 10.509 -1.155 1.00 0.00 C ATOM 308 C HIS P 20 -15.132 10.943 -1.935 1.00 0.00 C ATOM 309 O HIS P 20 -14.838 12.137 -1.972 1.00 0.00 O ATOM 310 CB HIS P 20 -16.085 9.891 0.201 1.00 0.00 C ATOM 311 CG HIS P 20 -17.439 9.811 0.916 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.263 8.765 1.070 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -18.122 10.963 1.245 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -19.513 9.352 1.392 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -19.381 10.676 1.574 1.00 0.00 N flip ATOM 0 H HIS P 20 -16.888 8.508 -1.522 1.00 0.00 H new ATOM 0 HA HIS P 20 -16.915 11.444 -1.046 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -15.641 8.901 0.095 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -15.379 10.498 0.768 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -17.697 11.956 1.237 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.443 8.809 1.479 1.00 0.00 H new ATOM 0 HE2 HIS P 20 -20.096 11.327 1.897 1.00 0.00 H new ATOM 323 N PHE P 21 -14.469 10.017 -2.640 1.00 0.00 N ATOM 324 CA PHE P 21 -13.464 10.485 -3.596 1.00 0.00 C ATOM 325 C PHE P 21 -13.941 11.538 -4.657 1.00 0.00 C ATOM 326 O PHE P 21 -13.283 12.513 -4.976 1.00 0.00 O ATOM 327 CB PHE P 21 -12.943 9.255 -4.407 1.00 0.00 C ATOM 328 CG PHE P 21 -12.595 9.646 -5.858 1.00 0.00 C ATOM 329 CD1 PHE P 21 -13.597 9.550 -6.834 1.00 0.00 C ATOM 330 CD2 PHE P 21 -11.228 9.945 -6.100 1.00 0.00 C ATOM 331 CE1 PHE P 21 -13.184 9.825 -8.172 1.00 0.00 C ATOM 332 CE2 PHE P 21 -10.902 10.241 -7.441 1.00 0.00 C ATOM 333 CZ PHE P 21 -11.865 10.243 -8.449 1.00 0.00 C ATOM 0 H PHE P 21 -14.597 9.007 -2.575 1.00 0.00 H new ATOM 0 HA PHE P 21 -12.715 10.981 -2.978 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -12.061 8.842 -3.918 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -13.701 8.472 -4.411 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -14.615 9.285 -6.589 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -10.489 9.946 -5.312 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -13.889 9.712 -8.982 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -9.878 10.472 -7.693 1.00 0.00 H new ATOM 0 HZ PHE P 21 -11.601 10.566 -9.445 1.00 0.00 H new ATOM 343 N LEU P 22 -15.243 11.435 -5.049 1.00 0.00 N ATOM 344 CA LEU P 22 -15.922 12.511 -5.895 1.00 0.00 C ATOM 345 C LEU P 22 -15.838 13.875 -5.278 1.00 0.00 C ATOM 346 O LEU P 22 -15.648 14.852 -6.079 1.00 0.00 O ATOM 347 CB LEU P 22 -17.452 12.199 -6.191 1.00 0.00 C ATOM 348 CG LEU P 22 -17.958 10.830 -6.633 1.00 0.00 C ATOM 349 CD1 LEU P 22 -19.494 11.042 -6.980 1.00 0.00 C ATOM 350 CD2 LEU P 22 -17.266 10.223 -7.880 1.00 0.00 C ATOM 0 H LEU P 22 -15.846 10.648 -4.811 1.00 0.00 H new ATOM 0 HA LEU P 22 -15.366 12.500 -6.832 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -17.999 12.450 -5.282 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -17.767 12.906 -6.958 1.00 0.00 H new ATOM 0 HG LEU P 22 -17.751 10.127 -5.827 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -19.927 10.097 -7.307 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -20.022 11.396 -6.094 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -19.589 11.779 -7.777 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -17.705 9.251 -8.103 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -17.405 10.888 -8.733 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -16.201 10.103 -7.683 1.00 0.00 H new ATOM 362 N GLN P 23 -15.968 14.034 -3.957 1.00 0.00 N ATOM 363 CA GLN P 23 -15.805 15.291 -3.192 1.00 0.00 C ATOM 364 C GLN P 23 -14.329 15.592 -2.920 1.00 0.00 C ATOM 365 O GLN P 23 -13.997 16.746 -2.605 1.00 0.00 O ATOM 366 CB GLN P 23 -16.451 15.103 -1.806 1.00 0.00 C ATOM 367 CG GLN P 23 -17.692 14.211 -1.738 1.00 0.00 C ATOM 368 CD GLN P 23 -18.857 14.462 -2.737 1.00 0.00 C ATOM 369 OE1 GLN P 23 -19.451 15.539 -2.992 1.00 0.00 O ATOM 370 NE2 GLN P 23 -19.371 13.431 -3.369 1.00 0.00 N ATOM 0 H GLN P 23 -16.203 13.248 -3.351 1.00 0.00 H new ATOM 0 HA GLN P 23 -16.256 16.095 -3.774 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -15.699 14.690 -1.134 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -16.718 16.087 -1.420 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -17.363 13.180 -1.868 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -18.100 14.291 -0.730 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -18.970 12.502 -3.240 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -20.171 13.560 -3.989 1.00 0.00 H new ATOM 379 N GLY P 24 -13.404 14.680 -3.051 1.00 0.00 N ATOM 380 CA GLY P 24 -12.037 14.877 -2.506 1.00 0.00 C ATOM 381 C GLY P 24 -10.991 13.913 -3.112 1.00 0.00 C ATOM 382 O GLY P 24 -10.631 12.960 -2.396 1.00 0.00 O ATOM 0 H GLY P 24 -13.546 13.788 -3.524 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -11.724 15.904 -2.692 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.062 14.742 -1.425 1.00 0.00 H new ATOM 386 N ARG P 25 -10.651 14.176 -4.403 1.00 0.00 N ATOM 387 CA ARG P 25 -9.948 13.166 -5.252 1.00 0.00 C ATOM 388 C ARG P 25 -8.562 12.636 -4.692 1.00 0.00 C ATOM 389 O ARG P 25 -8.021 11.618 -5.150 1.00 0.00 O ATOM 390 CB ARG P 25 -9.830 13.787 -6.665 1.00 0.00 C ATOM 391 CG ARG P 25 -11.158 13.874 -7.519 1.00 0.00 C ATOM 392 CD ARG P 25 -10.917 14.136 -8.933 1.00 0.00 C ATOM 393 NE ARG P 25 -10.508 15.530 -9.158 1.00 0.00 N ATOM 394 CZ ARG P 25 -11.256 16.540 -9.552 1.00 0.00 C ATOM 395 NH1 ARG P 25 -12.552 16.513 -9.740 1.00 0.00 N ATOM 396 NH2 ARG P 25 -10.737 17.678 -9.676 1.00 0.00 N ATOM 0 H ARG P 25 -10.846 15.059 -4.874 1.00 0.00 H new ATOM 0 HA ARG P 25 -10.540 12.251 -5.262 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -9.427 14.794 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -9.100 13.208 -7.231 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -11.709 12.939 -7.418 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -11.792 14.662 -7.113 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -10.142 13.464 -9.302 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -11.821 13.924 -9.503 1.00 0.00 H new ATOM 0 HE ARG P 25 -9.525 15.741 -8.988 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -13.073 15.651 -9.579 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -13.040 17.354 -10.048 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -9.747 17.812 -9.472 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -11.306 18.468 -9.980 1.00 0.00 H new ATOM 410 N TYR P 26 -7.999 13.351 -3.704 1.00 0.00 N ATOM 411 CA TYR P 26 -6.829 12.946 -2.934 1.00 0.00 C ATOM 412 C TYR P 26 -7.059 12.996 -1.466 1.00 0.00 C ATOM 413 O TYR P 26 -7.603 13.956 -0.943 1.00 0.00 O ATOM 414 CB TYR P 26 -5.633 13.864 -3.345 1.00 0.00 C ATOM 415 CG TYR P 26 -5.430 14.036 -4.818 1.00 0.00 C ATOM 416 CD1 TYR P 26 -6.264 14.825 -5.636 1.00 0.00 C ATOM 417 CD2 TYR P 26 -4.535 13.188 -5.562 1.00 0.00 C ATOM 418 CE1 TYR P 26 -6.121 14.998 -7.046 1.00 0.00 C ATOM 419 CE2 TYR P 26 -4.390 13.273 -6.997 1.00 0.00 C ATOM 420 CZ TYR P 26 -5.235 14.136 -7.754 1.00 0.00 C ATOM 421 OH TYR P 26 -5.053 14.216 -9.075 1.00 0.00 O ATOM 0 H TYR P 26 -8.365 14.258 -3.415 1.00 0.00 H new ATOM 0 HA TYR P 26 -6.607 11.904 -3.162 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -5.782 14.847 -2.899 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -4.719 13.455 -2.915 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -7.081 15.343 -5.155 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -3.948 12.458 -5.025 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -6.673 15.767 -7.565 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -3.639 12.681 -7.498 1.00 0.00 H new ATOM 0 HH TYR P 26 -4.406 13.537 -9.358 1.00 0.00 H new ATOM 431 N LEU P 27 -6.656 11.911 -0.839 1.00 0.00 N ATOM 432 CA LEU P 27 -6.879 11.932 0.580 1.00 0.00 C ATOM 433 C LEU P 27 -6.021 12.989 1.327 1.00 0.00 C ATOM 434 O LEU P 27 -4.917 13.458 1.006 1.00 0.00 O ATOM 435 CB LEU P 27 -6.411 10.571 1.138 1.00 0.00 C ATOM 436 CG LEU P 27 -7.371 9.412 0.954 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.856 8.164 1.732 1.00 0.00 C ATOM 438 CD2 LEU P 27 -8.751 9.642 1.527 1.00 0.00 C ATOM 0 H LEU P 27 -6.216 11.083 -1.242 1.00 0.00 H new ATOM 0 HA LEU P 27 -7.935 12.157 0.732 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.465 10.312 0.663 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -6.212 10.687 2.203 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.426 9.287 -0.127 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -7.552 7.337 1.594 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -5.874 7.879 1.354 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -6.781 8.402 2.793 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -9.370 8.762 1.350 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -8.674 9.822 2.599 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.205 10.508 1.046 1.00 0.00 H new ATOM 450 N THR P 28 -6.585 13.178 2.540 1.00 0.00 N ATOM 451 CA THR P 28 -6.035 13.835 3.685 1.00 0.00 C ATOM 452 C THR P 28 -6.583 13.121 4.913 1.00 0.00 C ATOM 453 O THR P 28 -7.567 12.399 4.803 1.00 0.00 O ATOM 454 CB THR P 28 -6.488 15.371 3.691 1.00 0.00 C ATOM 455 OG1 THR P 28 -7.908 15.449 3.626 1.00 0.00 O ATOM 456 CG2 THR P 28 -5.932 16.080 2.455 1.00 0.00 C ATOM 0 H THR P 28 -7.525 12.832 2.731 1.00 0.00 H new ATOM 0 HA THR P 28 -4.946 13.802 3.675 1.00 0.00 H new ATOM 0 HB THR P 28 -6.115 15.839 4.602 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.185 16.389 3.631 1.00 0.00 H new ATOM 0 HG21 THR P 28 -6.243 17.125 2.464 1.00 0.00 H new ATOM 0 HG22 THR P 28 -4.843 16.026 2.463 1.00 0.00 H new ATOM 0 HG23 THR P 28 -6.313 15.596 1.556 1.00 0.00 H new ATOM 464 N ALA P 29 -5.992 13.332 6.097 1.00 0.00 N ATOM 465 CA ALA P 29 -6.456 12.806 7.390 1.00 0.00 C ATOM 466 C ALA P 29 -7.967 12.931 7.678 1.00 0.00 C ATOM 467 O ALA P 29 -8.568 11.870 8.002 1.00 0.00 O ATOM 468 CB ALA P 29 -5.502 13.521 8.419 1.00 0.00 C ATOM 0 H ALA P 29 -5.146 13.895 6.185 1.00 0.00 H new ATOM 0 HA ALA P 29 -6.386 11.719 7.437 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.755 13.204 9.431 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.468 13.254 8.203 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.622 14.601 8.337 1.00 0.00 H new ATOM 474 N PRO P 30 -8.626 14.092 7.392 1.00 0.00 N ATOM 475 CA PRO P 30 -10.006 14.255 7.534 1.00 0.00 C ATOM 476 C PRO P 30 -10.681 13.271 6.537 1.00 0.00 C ATOM 477 O PRO P 30 -11.480 12.464 6.951 1.00 0.00 O ATOM 478 CB PRO P 30 -10.391 15.776 7.206 1.00 0.00 C ATOM 479 CG PRO P 30 -9.117 16.390 6.737 1.00 0.00 C ATOM 480 CD PRO P 30 -8.048 15.438 7.169 1.00 0.00 C ATOM 0 HA PRO P 30 -10.342 14.041 8.549 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.165 15.833 6.440 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -10.777 16.287 8.088 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.116 16.520 5.655 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -8.969 17.376 7.177 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.268 15.386 6.410 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.578 15.797 8.085 1.00 0.00 H new ATOM 488 N ARG P 31 -10.325 13.354 5.261 1.00 0.00 N ATOM 489 CA ARG P 31 -10.991 12.491 4.240 1.00 0.00 C ATOM 490 C ARG P 31 -10.882 10.951 4.610 1.00 0.00 C ATOM 491 O ARG P 31 -11.901 10.289 4.666 1.00 0.00 O ATOM 492 CB ARG P 31 -10.332 12.519 2.867 1.00 0.00 C ATOM 493 CG ARG P 31 -11.052 13.408 1.874 1.00 0.00 C ATOM 494 CD ARG P 31 -10.781 14.909 2.063 1.00 0.00 C ATOM 495 NE ARG P 31 -9.580 15.315 1.272 1.00 0.00 N ATOM 496 CZ ARG P 31 -9.463 16.421 0.695 1.00 0.00 C ATOM 497 NH1 ARG P 31 -10.255 17.446 0.884 1.00 0.00 N ATOM 498 NH2 ARG P 31 -8.508 16.504 -0.155 1.00 0.00 N ATOM 0 H ARG P 31 -9.607 13.980 4.897 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.005 12.891 4.224 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.303 12.863 2.973 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.290 11.504 2.471 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.757 13.121 0.865 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -12.124 13.230 1.955 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -11.649 15.487 1.744 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -10.622 15.128 3.119 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.809 14.652 1.197 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -11.033 17.375 1.540 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -10.094 18.315 0.375 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -7.904 15.700 -0.323 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -8.352 17.374 -0.664 1.00 0.00 H new ATOM 512 N LEU P 32 -9.647 10.510 4.825 1.00 0.00 N ATOM 513 CA LEU P 32 -9.271 9.136 5.094 1.00 0.00 C ATOM 514 C LEU P 32 -10.007 8.570 6.293 1.00 0.00 C ATOM 515 O LEU P 32 -10.536 7.568 6.139 1.00 0.00 O ATOM 516 CB LEU P 32 -7.677 9.284 5.350 1.00 0.00 C ATOM 517 CG LEU P 32 -6.826 7.991 5.587 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.521 8.562 6.059 1.00 0.00 C ATOM 519 CD2 LEU P 32 -7.421 6.974 6.588 1.00 0.00 C ATOM 0 H LEU P 32 -8.843 11.138 4.815 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.521 8.438 4.295 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.252 9.806 4.492 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.541 9.932 6.216 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.761 7.381 4.686 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.822 7.751 6.264 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -5.107 9.211 5.287 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.684 9.139 6.969 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -6.753 6.118 6.677 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -7.536 7.448 7.563 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -8.395 6.639 6.230 1.00 0.00 H new ATOM 531 N ALA P 33 -10.002 9.239 7.450 1.00 0.00 N ATOM 532 CA ALA P 33 -10.648 8.820 8.695 1.00 0.00 C ATOM 533 C ALA P 33 -12.158 8.733 8.540 1.00 0.00 C ATOM 534 O ALA P 33 -12.756 7.795 9.061 1.00 0.00 O ATOM 535 CB ALA P 33 -10.320 9.846 9.790 1.00 0.00 C ATOM 0 H ALA P 33 -9.522 10.134 7.547 1.00 0.00 H new ATOM 0 HA ALA P 33 -10.275 7.831 8.959 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -10.795 9.546 10.724 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -9.240 9.894 9.932 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -10.691 10.827 9.493 1.00 0.00 H new ATOM 541 N ASP P 34 -12.824 9.738 7.978 1.00 0.00 N ATOM 542 CA ASP P 34 -14.246 9.751 7.756 1.00 0.00 C ATOM 543 C ASP P 34 -14.662 8.506 6.897 1.00 0.00 C ATOM 544 O ASP P 34 -15.526 7.741 7.315 1.00 0.00 O ATOM 545 CB ASP P 34 -14.730 11.085 7.067 1.00 0.00 C ATOM 546 CG ASP P 34 -16.176 11.368 7.256 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.826 11.602 6.241 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.712 11.182 8.380 1.00 0.00 O ATOM 0 H ASP P 34 -12.362 10.589 7.658 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.734 9.701 8.729 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -14.151 11.919 7.465 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.517 11.029 5.999 1.00 0.00 H new ATOM 553 N LEU P 35 -13.946 8.264 5.788 1.00 0.00 N ATOM 554 CA LEU P 35 -14.127 7.025 5.063 1.00 0.00 C ATOM 555 C LEU P 35 -13.728 5.799 5.889 1.00 0.00 C ATOM 556 O LEU P 35 -14.369 4.794 5.754 1.00 0.00 O ATOM 557 CB LEU P 35 -13.423 7.070 3.705 1.00 0.00 C ATOM 558 CG LEU P 35 -14.280 7.042 2.450 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.672 7.731 2.548 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.552 7.837 1.294 1.00 0.00 C ATOM 0 H LEU P 35 -13.255 8.901 5.391 1.00 0.00 H new ATOM 0 HA LEU P 35 -15.194 6.918 4.870 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.817 7.975 3.674 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.736 6.225 3.658 1.00 0.00 H new ATOM 0 HG LEU P 35 -14.424 5.976 2.276 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -16.188 7.645 1.592 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -16.264 7.247 3.325 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.540 8.784 2.796 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.167 7.816 0.395 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.398 8.870 1.604 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.588 7.373 1.085 1.00 0.00 H new ATOM 572 N SER P 36 -12.661 5.795 6.653 1.00 0.00 N ATOM 573 CA SER P 36 -12.184 4.679 7.372 1.00 0.00 C ATOM 574 C SER P 36 -13.206 4.091 8.328 1.00 0.00 C ATOM 575 O SER P 36 -13.492 2.899 8.449 1.00 0.00 O ATOM 576 CB SER P 36 -10.820 4.884 8.055 1.00 0.00 C ATOM 577 OG SER P 36 -10.401 3.758 8.826 1.00 0.00 O ATOM 0 H SER P 36 -12.084 6.626 6.784 1.00 0.00 H new ATOM 0 HA SER P 36 -12.011 3.937 6.593 1.00 0.00 H new ATOM 0 HB2 SER P 36 -10.068 5.095 7.294 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.873 5.760 8.702 1.00 0.00 H new ATOM 0 HG SER P 36 -10.809 2.944 8.464 1.00 0.00 H new ATOM 583 N ALA P 37 -13.937 5.023 8.952 1.00 0.00 N ATOM 584 CA ALA P 37 -15.151 4.755 9.742 1.00 0.00 C ATOM 585 C ALA P 37 -16.415 4.310 8.902 1.00 0.00 C ATOM 586 O ALA P 37 -17.047 3.260 9.214 1.00 0.00 O ATOM 587 CB ALA P 37 -15.497 6.101 10.414 1.00 0.00 C ATOM 0 H ALA P 37 -13.695 6.014 8.922 1.00 0.00 H new ATOM 0 HA ALA P 37 -14.938 3.928 10.419 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -16.394 5.984 11.023 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -14.667 6.416 11.047 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.675 6.855 9.647 1.00 0.00 H new ATOM 593 N LYS P 38 -16.703 5.045 7.788 1.00 0.00 N ATOM 594 CA LYS P 38 -17.955 4.754 7.053 1.00 0.00 C ATOM 595 C LYS P 38 -17.873 3.419 6.324 1.00 0.00 C ATOM 596 O LYS P 38 -18.793 2.630 6.455 1.00 0.00 O ATOM 597 CB LYS P 38 -18.369 5.919 6.128 1.00 0.00 C ATOM 598 CG LYS P 38 -19.774 5.838 5.468 1.00 0.00 C ATOM 599 CD LYS P 38 -19.934 7.112 4.589 1.00 0.00 C ATOM 600 CE LYS P 38 -20.319 8.330 5.480 1.00 0.00 C ATOM 601 NZ LYS P 38 -20.355 9.631 4.743 1.00 0.00 N ATOM 0 H LYS P 38 -16.125 5.793 7.405 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.754 4.660 7.789 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -18.320 6.842 6.705 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -17.627 6.000 5.334 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.865 4.937 4.862 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -20.555 5.792 6.227 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.003 7.318 4.060 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -20.701 6.948 3.832 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -21.297 8.148 5.924 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -19.606 8.408 6.300 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -20.618 10.394 5.399 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -19.416 9.828 4.341 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -21.056 9.576 3.976 1.00 0.00 H new ATOM 615 N LEU P 39 -16.755 3.183 5.689 1.00 0.00 N ATOM 616 CA LEU P 39 -16.411 1.908 4.958 1.00 0.00 C ATOM 617 C LEU P 39 -16.093 0.810 5.925 1.00 0.00 C ATOM 618 O LEU P 39 -16.079 -0.346 5.457 1.00 0.00 O ATOM 619 CB LEU P 39 -15.282 2.230 4.058 1.00 0.00 C ATOM 620 CG LEU P 39 -15.660 3.014 2.765 1.00 0.00 C ATOM 621 CD1 LEU P 39 -16.367 2.005 1.921 1.00 0.00 C ATOM 622 CD2 LEU P 39 -16.395 4.277 2.976 1.00 0.00 C ATOM 0 H LEU P 39 -16.006 3.874 5.642 1.00 0.00 H new ATOM 0 HA LEU P 39 -17.252 1.538 4.371 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -14.550 2.814 4.616 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -14.793 1.300 3.769 1.00 0.00 H new ATOM 0 HG LEU P 39 -14.773 3.408 2.269 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -16.674 2.467 0.982 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -15.697 1.171 1.713 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -17.247 1.640 2.451 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -16.607 4.740 2.012 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -17.332 4.071 3.494 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -15.789 4.954 3.578 1.00 0.00 H new ATOM 634 N ALA P 40 -15.832 1.166 7.214 1.00 0.00 N ATOM 635 CA ALA P 40 -15.359 0.230 8.252 1.00 0.00 C ATOM 636 C ALA P 40 -14.049 -0.495 7.929 1.00 0.00 C ATOM 637 O ALA P 40 -14.018 -1.711 8.152 1.00 0.00 O ATOM 638 CB ALA P 40 -16.515 -0.611 8.802 1.00 0.00 C ATOM 0 H ALA P 40 -15.948 2.120 7.556 1.00 0.00 H new ATOM 0 HA ALA P 40 -15.022 0.824 9.102 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -16.138 -1.292 9.565 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -17.266 0.046 9.241 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -16.964 -1.186 7.992 1.00 0.00 H new ATOM 644 N LEU P 41 -13.099 0.160 7.348 1.00 0.00 N ATOM 645 CA LEU P 41 -11.768 -0.487 7.173 1.00 0.00 C ATOM 646 C LEU P 41 -10.591 0.481 7.573 1.00 0.00 C ATOM 647 O LEU P 41 -10.727 1.683 7.607 1.00 0.00 O ATOM 648 CB LEU P 41 -11.685 -1.134 5.770 1.00 0.00 C ATOM 649 CG LEU P 41 -12.167 -0.338 4.507 1.00 0.00 C ATOM 650 CD1 LEU P 41 -11.560 0.996 4.329 1.00 0.00 C ATOM 651 CD2 LEU P 41 -11.678 -1.127 3.284 1.00 0.00 C ATOM 0 H LEU P 41 -13.177 1.110 6.986 1.00 0.00 H new ATOM 0 HA LEU P 41 -11.647 -1.313 7.874 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -10.644 -1.409 5.601 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -12.258 -2.061 5.807 1.00 0.00 H new ATOM 0 HG LEU P 41 -13.244 -0.216 4.623 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.961 1.461 3.428 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.792 1.619 5.193 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -10.479 0.894 4.235 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.988 -0.615 2.373 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -10.591 -1.199 3.308 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -12.108 -2.128 3.301 1.00 0.00 H new ATOM 663 N GLY P 42 -9.415 -0.040 7.788 1.00 0.00 N ATOM 664 CA GLY P 42 -8.207 0.522 8.251 1.00 0.00 C ATOM 665 C GLY P 42 -7.736 1.773 7.478 1.00 0.00 C ATOM 666 O GLY P 42 -7.966 1.941 6.321 1.00 0.00 O ATOM 0 H GLY P 42 -9.280 -1.035 7.606 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -8.324 0.785 9.302 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -7.426 -0.236 8.197 1.00 0.00 H new ATOM 670 N THR P 43 -7.193 2.721 8.179 1.00 0.00 N ATOM 671 CA THR P 43 -6.585 3.931 7.513 1.00 0.00 C ATOM 672 C THR P 43 -5.564 3.756 6.340 1.00 0.00 C ATOM 673 O THR P 43 -5.522 4.544 5.335 1.00 0.00 O ATOM 674 CB THR P 43 -5.938 4.826 8.586 1.00 0.00 C ATOM 675 OG1 THR P 43 -5.090 4.038 9.398 1.00 0.00 O ATOM 676 CG2 THR P 43 -7.047 5.464 9.454 1.00 0.00 C ATOM 0 H THR P 43 -7.137 2.722 9.197 1.00 0.00 H new ATOM 0 HA THR P 43 -7.451 4.361 7.010 1.00 0.00 H new ATOM 0 HB THR P 43 -5.354 5.614 8.110 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.674 4.603 10.082 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.593 6.099 10.215 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.702 6.065 8.823 1.00 0.00 H new ATOM 0 HG23 THR P 43 -7.629 4.678 9.936 1.00 0.00 H new ATOM 684 N ALA P 44 -4.692 2.757 6.412 1.00 0.00 N ATOM 685 CA ALA P 44 -3.851 2.365 5.236 1.00 0.00 C ATOM 686 C ALA P 44 -4.725 2.069 4.069 1.00 0.00 C ATOM 687 O ALA P 44 -4.559 2.630 2.993 1.00 0.00 O ATOM 688 CB ALA P 44 -2.928 1.165 5.598 1.00 0.00 C ATOM 0 H ALA P 44 -4.534 2.197 7.250 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.199 3.195 4.963 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -2.325 0.895 4.731 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -2.273 1.446 6.422 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.539 0.312 5.895 1.00 0.00 H new ATOM 694 N GLN P 45 -5.764 1.272 4.295 1.00 0.00 N ATOM 695 CA GLN P 45 -6.663 0.769 3.270 1.00 0.00 C ATOM 696 C GLN P 45 -7.261 1.896 2.408 1.00 0.00 C ATOM 697 O GLN P 45 -7.328 1.768 1.240 1.00 0.00 O ATOM 698 CB GLN P 45 -7.734 -0.071 3.760 1.00 0.00 C ATOM 699 CG GLN P 45 -7.284 -1.473 4.214 1.00 0.00 C ATOM 700 CD GLN P 45 -6.562 -1.457 5.575 1.00 0.00 C ATOM 701 OE1 GLN P 45 -5.650 -0.815 6.019 1.00 0.00 O ATOM 702 NE2 GLN P 45 -7.152 -2.231 6.498 1.00 0.00 N ATOM 0 H GLN P 45 -6.009 0.949 5.231 1.00 0.00 H new ATOM 0 HA GLN P 45 -6.018 0.140 2.657 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -8.219 0.431 4.597 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -8.483 -0.179 2.976 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -8.154 -2.126 4.277 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.621 -1.898 3.461 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -7.941 -2.823 6.238 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -6.812 -2.227 7.460 1.00 0.00 H new ATOM 711 N VAL P 46 -7.658 3.032 3.032 1.00 0.00 N ATOM 712 CA VAL P 46 -8.299 4.091 2.323 1.00 0.00 C ATOM 713 C VAL P 46 -7.240 4.752 1.438 1.00 0.00 C ATOM 714 O VAL P 46 -7.387 4.906 0.223 1.00 0.00 O ATOM 715 CB VAL P 46 -8.946 5.173 3.277 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.971 6.019 2.492 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.713 4.568 4.473 1.00 0.00 C ATOM 0 H VAL P 46 -7.531 3.209 4.029 1.00 0.00 H new ATOM 0 HA VAL P 46 -9.118 3.672 1.739 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.109 5.761 3.653 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.413 6.763 3.155 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.470 6.522 1.665 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.755 5.370 2.101 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -10.129 5.371 5.082 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.521 3.936 4.105 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -9.031 3.970 5.077 1.00 0.00 H new ATOM 727 N LYS P 47 -6.037 4.965 1.951 1.00 0.00 N ATOM 728 CA LYS P 47 -4.847 5.513 1.254 1.00 0.00 C ATOM 729 C LYS P 47 -4.315 4.720 0.051 1.00 0.00 C ATOM 730 O LYS P 47 -4.061 5.316 -1.031 1.00 0.00 O ATOM 731 CB LYS P 47 -3.653 5.834 2.214 1.00 0.00 C ATOM 732 CG LYS P 47 -3.840 7.173 3.101 1.00 0.00 C ATOM 733 CD LYS P 47 -2.843 7.328 4.242 1.00 0.00 C ATOM 734 CE LYS P 47 -2.671 6.211 5.234 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.863 6.547 6.453 1.00 0.00 N ATOM 0 H LYS P 47 -5.837 4.751 2.928 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.263 6.435 0.848 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.507 4.988 2.885 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.744 5.932 1.621 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -3.759 8.040 2.446 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.848 7.180 3.515 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -1.867 7.523 3.798 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -3.123 8.221 4.801 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.658 5.878 5.554 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.199 5.369 4.728 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -1.804 5.713 7.071 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.905 6.834 6.166 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -2.319 7.327 6.967 1.00 0.00 H new ATOM 749 N ILE P 48 -4.257 3.417 0.195 1.00 0.00 N ATOM 750 CA ILE P 48 -3.844 2.465 -0.835 1.00 0.00 C ATOM 751 C ILE P 48 -4.876 2.315 -1.886 1.00 0.00 C ATOM 752 O ILE P 48 -4.483 2.333 -3.026 1.00 0.00 O ATOM 753 CB ILE P 48 -3.595 1.149 -0.141 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.435 1.276 0.879 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.100 0.125 -1.105 1.00 0.00 C ATOM 756 CD1 ILE P 48 -2.257 0.097 1.886 1.00 0.00 C ATOM 0 H ILE P 48 -4.507 2.960 1.072 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.945 2.821 -1.337 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.542 0.872 0.323 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -1.504 1.393 0.324 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.583 2.192 1.450 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.928 -0.815 -0.581 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -3.843 -0.027 -1.888 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.167 0.467 -1.552 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -1.414 0.305 2.545 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -3.164 -0.014 2.481 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -2.069 -0.825 1.337 1.00 0.00 H new ATOM 768 N TRP P 49 -6.182 2.395 -1.510 1.00 0.00 N ATOM 769 CA TRP P 49 -7.155 2.281 -2.536 1.00 0.00 C ATOM 770 C TRP P 49 -7.089 3.480 -3.482 1.00 0.00 C ATOM 771 O TRP P 49 -6.974 3.353 -4.724 1.00 0.00 O ATOM 772 CB TRP P 49 -8.530 2.121 -1.960 1.00 0.00 C ATOM 773 CG TRP P 49 -9.568 2.147 -3.076 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.804 1.166 -3.969 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.361 3.342 -3.455 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.915 1.626 -4.728 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.283 2.916 -4.419 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.436 4.690 -3.032 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.286 3.798 -4.908 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.367 5.609 -3.643 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.244 5.164 -4.585 1.00 0.00 C ATOM 0 H TRP P 49 -6.531 2.529 -0.561 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.933 1.384 -3.114 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.597 1.181 -1.412 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.730 2.921 -1.247 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.268 0.236 -4.083 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.391 1.058 -5.429 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.788 5.037 -2.241 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.082 3.416 -5.530 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.368 6.649 -3.353 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -12.905 5.859 -5.082 1.00 0.00 H new ATOM 792 N PHE P 50 -7.005 4.691 -2.884 1.00 0.00 N ATOM 793 CA PHE P 50 -6.891 5.943 -3.651 1.00 0.00 C ATOM 794 C PHE P 50 -5.670 5.859 -4.675 1.00 0.00 C ATOM 795 O PHE P 50 -5.820 6.064 -5.923 1.00 0.00 O ATOM 796 CB PHE P 50 -6.856 7.228 -2.734 1.00 0.00 C ATOM 797 CG PHE P 50 -8.274 7.839 -2.412 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.737 9.083 -2.935 1.00 0.00 C ATOM 799 CD2 PHE P 50 -8.998 7.228 -1.344 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.937 9.634 -2.398 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.200 7.754 -0.892 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.678 8.970 -1.403 1.00 0.00 C ATOM 0 H PHE P 50 -7.014 4.822 -1.873 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.801 6.057 -4.240 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.361 6.976 -1.796 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.248 7.990 -3.221 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -8.193 9.593 -3.716 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.602 6.338 -0.878 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -10.287 10.587 -2.765 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.770 7.225 -0.143 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.603 9.391 -1.037 1.00 0.00 H new ATOM 812 N LYS P 51 -4.520 5.369 -4.149 1.00 0.00 N ATOM 813 CA LYS P 51 -3.310 5.212 -4.967 1.00 0.00 C ATOM 814 C LYS P 51 -3.380 4.177 -6.097 1.00 0.00 C ATOM 815 O LYS P 51 -3.218 4.528 -7.272 1.00 0.00 O ATOM 816 CB LYS P 51 -2.171 4.902 -4.017 1.00 0.00 C ATOM 817 CG LYS P 51 -1.641 6.103 -3.350 1.00 0.00 C ATOM 818 CD LYS P 51 -0.888 5.959 -2.080 1.00 0.00 C ATOM 819 CE LYS P 51 -0.133 4.590 -1.905 1.00 0.00 C ATOM 820 NZ LYS P 51 1.315 4.860 -1.458 1.00 0.00 N ATOM 0 H LYS P 51 -4.413 5.082 -3.176 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.168 6.147 -5.508 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.516 4.195 -3.262 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -1.367 4.413 -4.568 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -0.989 6.611 -4.061 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.483 6.768 -3.157 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.161 6.768 -2.013 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -1.581 6.083 -1.248 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.644 3.972 -1.167 1.00 0.00 H new ATOM 0 HE3 LYS P 51 -0.139 4.036 -2.844 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.817 3.956 -1.342 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.799 5.434 -2.177 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 1.309 5.372 -0.553 1.00 0.00 H new