USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: P 19 GLN : amide:sc= -0.0756 X(o=-0.33,f=-0.077) USER MOD Set 1.2: P 23 GLN : amide:sc= -0.249 X(o=-0.33,f=-0.077) USER MOD Single : P 10 THR OG1 : rot 180:sc= 0.395 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= 0.396 X(o=0.4,f=0.68) USER MOD Single : P 20 HIS :FLIP no HD1:sc= -1.5 F(o=-2.3!,f=-1.5) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot -170:sc= -0.239 USER MOD Single : P 36 SER OG : rot 88:sc= 1.01 USER MOD Single : P 38 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0393) USER MOD Single : P 43 THR OG1 : rot 180:sc= 0.00611 USER MOD Single : P 45 GLN :FLIP amide:sc= -0.575 F(o=-1.6,f=-0.57) 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 -15.094 -5.440 -0.336 1.00 0.00 N ATOM 159 CA THR P 10 -16.411 -5.762 -0.916 1.00 0.00 C ATOM 160 C THR P 10 -16.628 -4.712 -2.000 1.00 0.00 C ATOM 161 O THR P 10 -15.961 -3.726 -2.104 1.00 0.00 O ATOM 162 CB THR P 10 -17.626 -5.817 0.050 1.00 0.00 C ATOM 163 OG1 THR P 10 -18.030 -4.496 0.437 1.00 0.00 O ATOM 164 CG2 THR P 10 -17.189 -6.641 1.310 1.00 0.00 C ATOM 0 HA THR P 10 -16.374 -6.790 -1.275 1.00 0.00 H new ATOM 0 HB THR P 10 -18.477 -6.287 -0.443 1.00 0.00 H new ATOM 0 HG1 THR P 10 -18.797 -4.553 1.044 1.00 0.00 H new ATOM 0 HG21 THR P 10 -18.020 -6.700 2.012 1.00 0.00 H new ATOM 0 HG22 THR P 10 -16.900 -7.647 1.005 1.00 0.00 H new ATOM 0 HG23 THR P 10 -16.343 -6.150 1.790 1.00 0.00 H new ATOM 172 N SER P 11 -17.483 -5.090 -2.996 1.00 0.00 N ATOM 173 CA SER P 11 -17.978 -4.131 -4.061 1.00 0.00 C ATOM 174 C SER P 11 -18.610 -2.928 -3.420 1.00 0.00 C ATOM 175 O SER P 11 -18.452 -1.908 -3.996 1.00 0.00 O ATOM 176 CB SER P 11 -18.978 -4.942 -4.891 1.00 0.00 C ATOM 177 OG SER P 11 -18.299 -5.744 -5.868 1.00 0.00 O ATOM 0 H SER P 11 -17.847 -6.038 -3.093 1.00 0.00 H new ATOM 0 HA SER P 11 -17.177 -3.744 -4.691 1.00 0.00 H new ATOM 0 HB2 SER P 11 -19.567 -5.582 -4.235 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.675 -4.268 -5.389 1.00 0.00 H new ATOM 0 HG SER P 11 -18.956 -6.255 -6.386 1.00 0.00 H new ATOM 183 N SER P 12 -19.383 -3.078 -2.366 1.00 0.00 N ATOM 184 CA SER P 12 -19.915 -2.045 -1.489 1.00 0.00 C ATOM 185 C SER P 12 -18.873 -1.096 -0.847 1.00 0.00 C ATOM 186 O SER P 12 -19.119 0.056 -0.732 1.00 0.00 O ATOM 187 CB SER P 12 -20.878 -2.584 -0.410 1.00 0.00 C ATOM 188 OG SER P 12 -22.133 -3.044 -1.049 1.00 0.00 O ATOM 0 H SER P 12 -19.685 -4.007 -2.071 1.00 0.00 H new ATOM 0 HA SER P 12 -20.483 -1.433 -2.190 1.00 0.00 H new ATOM 0 HB2 SER P 12 -20.411 -3.407 0.131 1.00 0.00 H new ATOM 0 HB3 SER P 12 -21.094 -1.805 0.321 1.00 0.00 H new ATOM 0 HG SER P 12 -22.743 -3.387 -0.363 1.00 0.00 H new ATOM 194 N GLN P 13 -17.764 -1.690 -0.422 1.00 0.00 N ATOM 195 CA GLN P 13 -16.589 -0.888 0.038 1.00 0.00 C ATOM 196 C GLN P 13 -16.016 -0.067 -1.143 1.00 0.00 C ATOM 197 O GLN P 13 -15.835 1.166 -0.978 1.00 0.00 O ATOM 198 CB GLN P 13 -15.537 -1.799 0.624 1.00 0.00 C ATOM 199 CG GLN P 13 -15.990 -2.257 2.025 1.00 0.00 C ATOM 200 CD GLN P 13 -14.996 -3.019 2.782 1.00 0.00 C ATOM 201 OE1 GLN P 13 -14.481 -4.045 2.385 1.00 0.00 O ATOM 202 NE2 GLN P 13 -14.665 -2.510 3.946 1.00 0.00 N ATOM 0 H GLN P 13 -17.634 -2.701 -0.379 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.909 -0.194 0.815 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -15.385 -2.663 -0.023 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.582 -1.278 0.689 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -16.269 -1.377 2.605 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.888 -2.866 1.918 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -15.104 -1.648 4.269 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -13.969 -2.977 4.527 1.00 0.00 H new ATOM 211 N ILE P 14 -15.868 -0.780 -2.267 1.00 0.00 N ATOM 212 CA ILE P 14 -15.453 -0.054 -3.472 1.00 0.00 C ATOM 213 C ILE P 14 -16.439 0.956 -3.828 1.00 0.00 C ATOM 214 O ILE P 14 -16.068 2.063 -4.281 1.00 0.00 O ATOM 215 CB ILE P 14 -15.164 -1.043 -4.630 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.935 -1.826 -4.284 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.941 -0.378 -6.017 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.709 -3.054 -5.153 1.00 0.00 C ATOM 0 H ILE P 14 -16.016 -1.784 -2.368 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.522 0.474 -3.267 1.00 0.00 H new ATOM 0 HB ILE P 14 -16.054 -1.665 -4.728 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.067 -1.172 -4.367 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -14.000 -2.140 -3.242 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.746 -1.149 -6.763 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.832 0.183 -6.299 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -14.088 0.299 -5.963 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.799 -3.562 -4.835 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.557 -3.732 -5.053 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.609 -2.749 -6.195 1.00 0.00 H new ATOM 230 N ALA P 15 -17.715 0.654 -3.641 1.00 0.00 N ATOM 231 CA ALA P 15 -18.787 1.644 -3.935 1.00 0.00 C ATOM 232 C ALA P 15 -18.736 2.961 -3.031 1.00 0.00 C ATOM 233 O ALA P 15 -18.814 4.101 -3.546 1.00 0.00 O ATOM 234 CB ALA P 15 -20.130 0.959 -3.756 1.00 0.00 C ATOM 0 H ALA P 15 -18.048 -0.246 -3.294 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.633 1.984 -4.959 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.931 1.668 -3.967 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.202 0.115 -4.442 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.222 0.602 -2.730 1.00 0.00 H new ATOM 240 N GLU P 16 -18.563 2.870 -1.771 1.00 0.00 N ATOM 241 CA GLU P 16 -18.349 3.928 -0.792 1.00 0.00 C ATOM 242 C GLU P 16 -17.170 4.724 -1.191 1.00 0.00 C ATOM 243 O GLU P 16 -17.159 5.949 -1.075 1.00 0.00 O ATOM 244 CB GLU P 16 -18.082 3.412 0.595 1.00 0.00 C ATOM 245 CG GLU P 16 -19.044 2.855 1.565 1.00 0.00 C ATOM 246 CD GLU P 16 -20.340 3.702 1.741 1.00 0.00 C ATOM 247 OE1 GLU P 16 -20.538 4.389 2.749 1.00 0.00 O ATOM 248 OE2 GLU P 16 -21.206 3.559 0.804 1.00 0.00 O ATOM 0 H GLU P 16 -18.563 1.955 -1.321 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.267 4.515 -0.770 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.328 2.635 0.467 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.602 4.240 1.117 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -19.321 1.850 1.248 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -18.552 2.759 2.533 1.00 0.00 H new ATOM 255 N LEU P 17 -16.056 3.943 -1.461 1.00 0.00 N ATOM 256 CA LEU P 17 -14.701 4.401 -1.632 1.00 0.00 C ATOM 257 C LEU P 17 -14.667 5.304 -2.865 1.00 0.00 C ATOM 258 O LEU P 17 -14.306 6.504 -2.685 1.00 0.00 O ATOM 259 CB LEU P 17 -13.740 3.242 -1.682 1.00 0.00 C ATOM 260 CG LEU P 17 -13.237 2.853 -0.245 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.417 1.544 -0.056 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.372 3.948 0.467 1.00 0.00 C ATOM 0 H LEU P 17 -16.131 2.931 -1.562 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.368 4.990 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.227 2.383 -2.144 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.888 3.501 -2.310 1.00 0.00 H new ATOM 0 HG LEU P 17 -14.225 2.716 0.195 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -12.151 1.430 0.995 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -13.016 0.690 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.509 1.594 -0.657 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -12.071 3.590 1.452 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.484 4.156 -0.131 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.958 4.861 0.576 1.00 0.00 H new ATOM 274 N GLU P 18 -15.086 4.820 -4.028 1.00 0.00 N ATOM 275 CA GLU P 18 -15.296 5.652 -5.196 1.00 0.00 C ATOM 276 C GLU P 18 -16.245 6.838 -4.994 1.00 0.00 C ATOM 277 O GLU P 18 -16.013 7.886 -5.568 1.00 0.00 O ATOM 278 CB GLU P 18 -15.881 4.860 -6.383 1.00 0.00 C ATOM 279 CG GLU P 18 -14.983 3.767 -6.966 1.00 0.00 C ATOM 280 CD GLU P 18 -13.874 4.243 -7.934 1.00 0.00 C ATOM 281 OE1 GLU P 18 -12.884 4.875 -7.502 1.00 0.00 O ATOM 282 OE2 GLU P 18 -13.921 3.944 -9.143 1.00 0.00 O ATOM 0 H GLU P 18 -15.290 3.833 -4.183 1.00 0.00 H new ATOM 0 HA GLU P 18 -14.290 6.022 -5.394 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -16.817 4.402 -6.063 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -16.127 5.564 -7.178 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -14.512 3.233 -6.141 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.613 3.049 -7.492 1.00 0.00 H new ATOM 289 N GLN P 19 -17.268 6.755 -4.131 1.00 0.00 N ATOM 290 CA GLN P 19 -18.257 7.804 -3.853 1.00 0.00 C ATOM 291 C GLN P 19 -17.609 8.996 -3.077 1.00 0.00 C ATOM 292 O GLN P 19 -17.633 10.140 -3.544 1.00 0.00 O ATOM 293 CB GLN P 19 -19.435 7.171 -3.138 1.00 0.00 C ATOM 294 CG GLN P 19 -20.546 8.126 -2.747 1.00 0.00 C ATOM 295 CD GLN P 19 -21.045 9.055 -3.928 1.00 0.00 C ATOM 296 OE1 GLN P 19 -21.146 10.282 -3.838 1.00 0.00 O ATOM 297 NE2 GLN P 19 -21.314 8.505 -5.128 1.00 0.00 N ATOM 0 H GLN P 19 -17.435 5.912 -3.581 1.00 0.00 H new ATOM 0 HA GLN P 19 -18.627 8.243 -4.779 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -19.854 6.396 -3.779 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -19.070 6.677 -2.238 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -21.391 7.549 -2.371 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -20.199 8.754 -1.927 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -21.245 7.495 -5.253 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -21.587 9.098 -5.911 1.00 0.00 H new ATOM 306 N HIS P 20 -17.018 8.741 -1.918 1.00 0.00 N ATOM 307 CA HIS P 20 -16.272 9.740 -1.178 1.00 0.00 C ATOM 308 C HIS P 20 -15.029 10.143 -2.004 1.00 0.00 C ATOM 309 O HIS P 20 -14.694 11.281 -1.956 1.00 0.00 O ATOM 310 CB HIS P 20 -16.082 9.193 0.232 1.00 0.00 C ATOM 311 CG HIS P 20 -17.358 9.184 0.951 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.011 8.013 1.289 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -18.148 10.235 1.292 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -19.171 8.456 1.971 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -19.262 9.779 1.944 1.00 0.00 N flip ATOM 0 H HIS P 20 -17.045 7.828 -1.465 1.00 0.00 H new ATOM 0 HA HIS P 20 -16.775 10.696 -1.033 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -15.676 8.182 0.186 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -15.357 9.803 0.771 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -17.931 11.272 1.081 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -19.886 7.803 2.449 1.00 0.00 H new ATOM 0 HE2 HIS P 20 -20.015 10.346 2.333 1.00 0.00 H new ATOM 323 N PHE P 21 -14.386 9.302 -2.803 1.00 0.00 N ATOM 324 CA PHE P 21 -13.400 9.793 -3.789 1.00 0.00 C ATOM 325 C PHE P 21 -13.979 10.805 -4.842 1.00 0.00 C ATOM 326 O PHE P 21 -13.292 11.846 -5.127 1.00 0.00 O ATOM 327 CB PHE P 21 -12.820 8.647 -4.501 1.00 0.00 C ATOM 328 CG PHE P 21 -12.425 8.894 -5.915 1.00 0.00 C ATOM 329 CD1 PHE P 21 -13.233 8.335 -6.913 1.00 0.00 C ATOM 330 CD2 PHE P 21 -11.284 9.598 -6.238 1.00 0.00 C ATOM 331 CE1 PHE P 21 -12.885 8.720 -8.231 1.00 0.00 C ATOM 332 CE2 PHE P 21 -10.985 9.940 -7.598 1.00 0.00 C ATOM 333 CZ PHE P 21 -11.807 9.448 -8.600 1.00 0.00 C ATOM 0 H PHE P 21 -14.518 8.291 -2.798 1.00 0.00 H new ATOM 0 HA PHE P 21 -12.651 10.341 -3.218 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -11.941 8.309 -3.952 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -13.541 7.830 -4.483 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -14.053 7.666 -6.696 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -10.604 9.897 -5.454 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -13.548 8.400 -9.021 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -10.138 10.567 -7.836 1.00 0.00 H new ATOM 0 HZ PHE P 21 -11.593 9.640 -9.641 1.00 0.00 H new ATOM 343 N LEU P 22 -15.209 10.591 -5.312 1.00 0.00 N ATOM 344 CA LEU P 22 -15.878 11.615 -6.129 1.00 0.00 C ATOM 345 C LEU P 22 -15.861 13.013 -5.406 1.00 0.00 C ATOM 346 O LEU P 22 -15.844 14.047 -6.048 1.00 0.00 O ATOM 347 CB LEU P 22 -17.318 11.328 -6.548 1.00 0.00 C ATOM 348 CG LEU P 22 -17.584 10.012 -7.316 1.00 0.00 C ATOM 349 CD1 LEU P 22 -19.125 10.150 -7.833 1.00 0.00 C ATOM 350 CD2 LEU P 22 -16.744 9.730 -8.538 1.00 0.00 C ATOM 0 H LEU P 22 -15.753 9.744 -5.150 1.00 0.00 H new ATOM 0 HA LEU P 22 -15.287 11.610 -7.045 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -17.936 11.326 -5.650 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -17.660 12.156 -7.169 1.00 0.00 H new ATOM 0 HG LEU P 22 -17.349 9.198 -6.631 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -19.403 9.256 -8.392 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -19.788 10.262 -6.975 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -19.215 11.024 -8.478 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -17.042 8.775 -8.972 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -16.891 10.523 -9.271 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -15.692 9.688 -8.255 1.00 0.00 H new ATOM 362 N GLN P 23 -15.977 13.141 -4.079 1.00 0.00 N ATOM 363 CA GLN P 23 -16.170 14.340 -3.310 1.00 0.00 C ATOM 364 C GLN P 23 -14.745 14.904 -2.885 1.00 0.00 C ATOM 365 O GLN P 23 -14.592 16.079 -2.646 1.00 0.00 O ATOM 366 CB GLN P 23 -17.000 14.070 -2.095 1.00 0.00 C ATOM 367 CG GLN P 23 -18.232 13.212 -2.265 1.00 0.00 C ATOM 368 CD GLN P 23 -19.169 13.680 -3.418 1.00 0.00 C ATOM 369 OE1 GLN P 23 -19.464 14.838 -3.599 1.00 0.00 O ATOM 370 NE2 GLN P 23 -19.561 12.736 -4.260 1.00 0.00 N ATOM 0 H GLN P 23 -15.931 12.320 -3.475 1.00 0.00 H new ATOM 0 HA GLN P 23 -16.699 15.075 -3.916 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -16.361 13.596 -1.350 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.313 15.029 -1.682 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -17.924 12.184 -2.454 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -18.794 13.210 -1.331 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -19.303 11.764 -4.092 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -20.121 12.981 -5.077 1.00 0.00 H new ATOM 379 N GLY P 24 -13.689 14.085 -2.983 1.00 0.00 N ATOM 380 CA GLY P 24 -12.287 14.600 -2.791 1.00 0.00 C ATOM 381 C GLY P 24 -11.256 13.614 -3.355 1.00 0.00 C ATOM 382 O GLY P 24 -10.904 12.591 -2.717 1.00 0.00 O ATOM 0 H GLY P 24 -13.753 13.088 -3.187 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -12.180 15.566 -3.285 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.098 14.762 -1.730 1.00 0.00 H new ATOM 386 N ARG P 25 -10.710 13.979 -4.517 1.00 0.00 N ATOM 387 CA ARG P 25 -9.958 13.174 -5.464 1.00 0.00 C ATOM 388 C ARG P 25 -8.647 12.580 -4.951 1.00 0.00 C ATOM 389 O ARG P 25 -8.226 11.523 -5.421 1.00 0.00 O ATOM 390 CB ARG P 25 -9.829 13.958 -6.839 1.00 0.00 C ATOM 391 CG ARG P 25 -10.999 13.991 -7.809 1.00 0.00 C ATOM 392 CD ARG P 25 -12.239 14.635 -7.195 1.00 0.00 C ATOM 393 NE ARG P 25 -11.903 15.976 -6.792 1.00 0.00 N ATOM 394 CZ ARG P 25 -12.676 16.613 -5.933 1.00 0.00 C ATOM 395 NH1 ARG P 25 -13.822 16.170 -5.541 1.00 0.00 N ATOM 396 NH2 ARG P 25 -12.432 17.706 -5.492 1.00 0.00 N ATOM 0 H ARG P 25 -10.796 14.941 -4.844 1.00 0.00 H new ATOM 0 HA ARG P 25 -10.538 12.267 -5.632 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -9.577 14.991 -6.600 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -8.977 13.537 -7.373 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -10.711 14.542 -8.704 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -11.237 12.975 -8.123 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -13.056 14.649 -7.917 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -12.582 14.056 -6.337 1.00 0.00 H new ATOM 0 HE ARG P 25 -11.072 16.431 -7.169 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -14.175 15.282 -5.898 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -14.376 16.708 -4.874 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -11.585 18.195 -5.780 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -13.073 18.143 -4.830 1.00 0.00 H new ATOM 410 N TYR P 26 -7.990 13.111 -3.925 1.00 0.00 N ATOM 411 CA TYR P 26 -6.749 12.670 -3.201 1.00 0.00 C ATOM 412 C TYR P 26 -7.032 12.591 -1.704 1.00 0.00 C ATOM 413 O TYR P 26 -7.802 13.446 -1.202 1.00 0.00 O ATOM 414 CB TYR P 26 -5.672 13.735 -3.524 1.00 0.00 C ATOM 415 CG TYR P 26 -5.708 14.223 -5.027 1.00 0.00 C ATOM 416 CD1 TYR P 26 -5.050 13.485 -5.966 1.00 0.00 C ATOM 417 CD2 TYR P 26 -6.520 15.349 -5.396 1.00 0.00 C ATOM 418 CE1 TYR P 26 -5.332 13.755 -7.314 1.00 0.00 C ATOM 419 CE2 TYR P 26 -6.643 15.693 -6.777 1.00 0.00 C ATOM 420 CZ TYR P 26 -6.067 14.882 -7.742 1.00 0.00 C ATOM 421 OH TYR P 26 -6.413 15.119 -9.061 1.00 0.00 O ATOM 0 H TYR P 26 -8.341 13.974 -3.510 1.00 0.00 H new ATOM 0 HA TYR P 26 -6.413 11.681 -3.511 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -5.811 14.593 -2.867 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -4.687 13.323 -3.306 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -4.339 12.722 -5.683 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -7.030 15.927 -4.640 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -4.968 13.066 -8.062 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -7.183 16.582 -7.068 1.00 0.00 H new ATOM 0 HH TYR P 26 -6.920 15.956 -9.121 1.00 0.00 H new ATOM 431 N LEU P 27 -6.438 11.654 -0.919 1.00 0.00 N ATOM 432 CA LEU P 27 -6.527 11.785 0.511 1.00 0.00 C ATOM 433 C LEU P 27 -5.717 12.897 1.134 1.00 0.00 C ATOM 434 O LEU P 27 -4.827 13.558 0.579 1.00 0.00 O ATOM 435 CB LEU P 27 -6.093 10.508 1.171 1.00 0.00 C ATOM 436 CG LEU P 27 -6.857 9.192 0.836 1.00 0.00 C ATOM 437 CD1 LEU P 27 -8.388 9.314 0.927 1.00 0.00 C ATOM 438 CD2 LEU P 27 -6.520 8.574 -0.495 1.00 0.00 C ATOM 0 H LEU P 27 -5.920 10.843 -1.257 1.00 0.00 H new ATOM 0 HA LEU P 27 -7.576 12.028 0.679 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.042 10.351 0.927 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -6.151 10.658 2.249 1.00 0.00 H new ATOM 0 HG LEU P 27 -6.495 8.530 1.622 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -8.845 8.356 0.679 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -8.671 9.600 1.940 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -8.735 10.073 0.226 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -7.104 7.664 -0.632 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -6.754 9.279 -1.293 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -5.458 8.331 -0.525 1.00 0.00 H new ATOM 450 N THR P 28 -6.234 13.120 2.314 1.00 0.00 N ATOM 451 CA THR P 28 -5.652 13.925 3.452 1.00 0.00 C ATOM 452 C THR P 28 -6.049 13.138 4.750 1.00 0.00 C ATOM 453 O THR P 28 -7.021 12.412 4.691 1.00 0.00 O ATOM 454 CB THR P 28 -6.230 15.330 3.482 1.00 0.00 C ATOM 455 OG1 THR P 28 -7.642 15.266 3.562 1.00 0.00 O ATOM 456 CG2 THR P 28 -5.911 16.258 2.277 1.00 0.00 C ATOM 0 H THR P 28 -7.143 12.731 2.564 1.00 0.00 H new ATOM 0 HA THR P 28 -4.573 14.041 3.353 1.00 0.00 H new ATOM 0 HB THR P 28 -5.744 15.770 4.353 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.018 16.160 3.423 1.00 0.00 H new ATOM 0 HG21 THR P 28 -6.385 17.228 2.429 1.00 0.00 H new ATOM 0 HG22 THR P 28 -4.832 16.390 2.195 1.00 0.00 H new ATOM 0 HG23 THR P 28 -6.292 15.808 1.360 1.00 0.00 H new ATOM 464 N ALA P 29 -5.291 13.404 5.828 1.00 0.00 N ATOM 465 CA ALA P 29 -5.604 12.859 7.096 1.00 0.00 C ATOM 466 C ALA P 29 -7.109 12.900 7.474 1.00 0.00 C ATOM 467 O ALA P 29 -7.550 11.849 7.868 1.00 0.00 O ATOM 468 CB ALA P 29 -4.681 13.497 8.181 1.00 0.00 C ATOM 0 H ALA P 29 -4.462 13.998 5.813 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.399 11.790 7.040 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -4.923 13.077 9.157 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -3.639 13.285 7.943 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -4.836 14.576 8.202 1.00 0.00 H new ATOM 474 N PRO P 30 -7.864 14.039 7.344 1.00 0.00 N ATOM 475 CA PRO P 30 -9.320 13.970 7.394 1.00 0.00 C ATOM 476 C PRO P 30 -10.067 12.999 6.389 1.00 0.00 C ATOM 477 O PRO P 30 -10.959 12.294 6.817 1.00 0.00 O ATOM 478 CB PRO P 30 -9.819 15.362 7.236 1.00 0.00 C ATOM 479 CG PRO P 30 -8.651 16.103 6.714 1.00 0.00 C ATOM 480 CD PRO P 30 -7.440 15.386 7.277 1.00 0.00 C ATOM 0 HA PRO P 30 -9.557 13.511 8.354 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -10.662 15.408 6.546 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -10.161 15.774 8.185 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -8.638 16.101 5.624 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -8.673 17.146 7.030 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -6.568 15.502 6.633 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.165 15.771 8.259 1.00 0.00 H new ATOM 488 N ARG P 31 -9.747 12.909 5.092 1.00 0.00 N ATOM 489 CA ARG P 31 -10.485 12.144 4.084 1.00 0.00 C ATOM 490 C ARG P 31 -10.365 10.641 4.432 1.00 0.00 C ATOM 491 O ARG P 31 -11.299 9.869 4.411 1.00 0.00 O ATOM 492 CB ARG P 31 -9.864 12.343 2.701 1.00 0.00 C ATOM 493 CG ARG P 31 -10.413 13.363 1.730 1.00 0.00 C ATOM 494 CD ARG P 31 -10.509 14.857 2.211 1.00 0.00 C ATOM 495 NE ARG P 31 -11.630 15.556 1.526 1.00 0.00 N ATOM 496 CZ ARG P 31 -11.715 16.587 0.733 1.00 0.00 C ATOM 497 NH1 ARG P 31 -10.641 17.189 0.313 1.00 0.00 N ATOM 498 NH2 ARG P 31 -12.930 16.991 0.392 1.00 0.00 N ATOM 0 H ARG P 31 -8.934 13.387 4.703 1.00 0.00 H new ATOM 0 HA ARG P 31 -11.522 12.479 4.075 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -8.813 12.587 2.857 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -9.895 11.377 2.197 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -9.793 13.339 0.834 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.412 13.041 1.436 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -10.659 14.888 3.290 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -9.571 15.372 2.004 1.00 0.00 H new ATOM 0 HE ARG P 31 -12.537 15.132 1.721 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -9.722 16.855 0.604 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -10.718 17.995 -0.307 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -13.750 16.499 0.748 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -13.046 17.794 -0.227 1.00 0.00 H new ATOM 512 N LEU P 32 -9.077 10.281 4.691 1.00 0.00 N ATOM 513 CA LEU P 32 -8.492 8.992 5.035 1.00 0.00 C ATOM 514 C LEU P 32 -9.143 8.452 6.289 1.00 0.00 C ATOM 515 O LEU P 32 -9.679 7.325 6.266 1.00 0.00 O ATOM 516 CB LEU P 32 -7.082 9.215 5.220 1.00 0.00 C ATOM 517 CG LEU P 32 -6.249 7.941 5.199 1.00 0.00 C ATOM 518 CD1 LEU P 32 -6.031 7.467 3.747 1.00 0.00 C ATOM 519 CD2 LEU P 32 -4.933 8.141 5.954 1.00 0.00 C ATOM 0 H LEU P 32 -8.348 10.993 4.653 1.00 0.00 H new ATOM 0 HA LEU P 32 -8.652 8.251 4.252 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -6.724 9.885 4.438 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -6.926 9.724 6.171 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.792 7.151 5.718 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -5.434 6.555 3.748 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -6.996 7.268 3.280 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.509 8.242 3.186 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -4.354 7.218 5.926 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -4.362 8.942 5.484 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -5.144 8.406 6.990 1.00 0.00 H new ATOM 531 N ALA P 33 -9.205 9.244 7.335 1.00 0.00 N ATOM 532 CA ALA P 33 -9.774 8.890 8.626 1.00 0.00 C ATOM 533 C ALA P 33 -11.315 8.867 8.507 1.00 0.00 C ATOM 534 O ALA P 33 -11.882 7.973 9.137 1.00 0.00 O ATOM 535 CB ALA P 33 -9.241 9.768 9.755 1.00 0.00 C ATOM 0 H ALA P 33 -8.845 10.198 7.313 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.454 7.887 8.907 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -9.696 9.464 10.698 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.159 9.657 9.822 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -9.487 10.810 9.553 1.00 0.00 H new ATOM 541 N ASP P 34 -11.974 9.760 7.786 1.00 0.00 N ATOM 542 CA ASP P 34 -13.390 9.669 7.554 1.00 0.00 C ATOM 543 C ASP P 34 -13.871 8.347 6.869 1.00 0.00 C ATOM 544 O ASP P 34 -14.749 7.632 7.419 1.00 0.00 O ATOM 545 CB ASP P 34 -13.798 10.875 6.683 1.00 0.00 C ATOM 546 CG ASP P 34 -15.271 10.907 6.450 1.00 0.00 C ATOM 547 OD1 ASP P 34 -15.661 10.907 5.262 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.037 10.813 7.395 1.00 0.00 O ATOM 0 H ASP P 34 -11.532 10.568 7.348 1.00 0.00 H new ATOM 0 HA ASP P 34 -13.870 9.669 8.532 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.485 11.799 7.169 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -13.278 10.827 5.726 1.00 0.00 H new ATOM 553 N LEU P 35 -13.325 7.958 5.746 1.00 0.00 N ATOM 554 CA LEU P 35 -13.567 6.649 5.159 1.00 0.00 C ATOM 555 C LEU P 35 -13.218 5.528 6.106 1.00 0.00 C ATOM 556 O LEU P 35 -13.919 4.541 6.064 1.00 0.00 O ATOM 557 CB LEU P 35 -12.997 6.366 3.694 1.00 0.00 C ATOM 558 CG LEU P 35 -13.887 6.587 2.463 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.230 7.297 2.714 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.191 7.483 1.396 1.00 0.00 C ATOM 0 H LEU P 35 -12.691 8.542 5.201 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.644 6.678 4.996 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.110 6.987 3.567 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.666 5.328 3.671 1.00 0.00 H new ATOM 0 HG LEU P 35 -14.065 5.561 2.141 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.770 7.397 1.773 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.826 6.712 3.414 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.046 8.286 3.133 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -13.855 7.614 0.542 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -12.963 8.456 1.831 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.267 7.007 1.068 1.00 0.00 H new ATOM 572 N SER P 36 -12.107 5.681 6.860 1.00 0.00 N ATOM 573 CA SER P 36 -11.689 4.548 7.706 1.00 0.00 C ATOM 574 C SER P 36 -12.842 4.142 8.663 1.00 0.00 C ATOM 575 O SER P 36 -13.164 2.960 8.760 1.00 0.00 O ATOM 576 CB SER P 36 -10.512 4.968 8.554 1.00 0.00 C ATOM 577 OG SER P 36 -9.360 5.163 7.759 1.00 0.00 O ATOM 0 H SER P 36 -11.522 6.515 6.901 1.00 0.00 H new ATOM 0 HA SER P 36 -11.425 3.710 7.061 1.00 0.00 H new ATOM 0 HB2 SER P 36 -10.752 5.889 9.085 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.313 4.207 9.309 1.00 0.00 H new ATOM 0 HG SER P 36 -9.343 6.085 7.429 1.00 0.00 H new ATOM 583 N ALA P 37 -13.483 5.124 9.258 1.00 0.00 N ATOM 584 CA ALA P 37 -14.667 4.966 10.095 1.00 0.00 C ATOM 585 C ALA P 37 -15.838 4.448 9.292 1.00 0.00 C ATOM 586 O ALA P 37 -16.509 3.561 9.747 1.00 0.00 O ATOM 587 CB ALA P 37 -15.063 6.207 10.893 1.00 0.00 C ATOM 0 H ALA P 37 -13.187 6.096 9.173 1.00 0.00 H new ATOM 0 HA ALA P 37 -14.382 4.225 10.842 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.953 5.991 11.484 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -14.246 6.488 11.558 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.272 7.029 10.208 1.00 0.00 H new ATOM 593 N LYS P 38 -16.098 4.933 8.010 1.00 0.00 N ATOM 594 CA LYS P 38 -17.316 4.712 7.263 1.00 0.00 C ATOM 595 C LYS P 38 -17.315 3.329 6.590 1.00 0.00 C ATOM 596 O LYS P 38 -18.266 2.604 6.608 1.00 0.00 O ATOM 597 CB LYS P 38 -17.544 5.879 6.211 1.00 0.00 C ATOM 598 CG LYS P 38 -18.926 5.858 5.483 1.00 0.00 C ATOM 599 CD LYS P 38 -20.189 6.047 6.303 1.00 0.00 C ATOM 600 CE LYS P 38 -20.147 7.296 7.205 1.00 0.00 C ATOM 601 NZ LYS P 38 -19.893 8.543 6.384 1.00 0.00 N ATOM 0 H LYS P 38 -15.420 5.496 7.497 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.153 4.725 7.961 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.436 6.835 6.724 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -16.755 5.829 5.460 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -18.909 6.636 4.720 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -19.010 4.904 4.963 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -21.043 6.121 5.630 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -20.347 5.164 6.923 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -21.090 7.394 7.742 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -19.364 7.183 7.955 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -19.986 9.383 6.990 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -18.933 8.507 5.987 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -20.586 8.596 5.610 1.00 0.00 H new ATOM 615 N LEU P 39 -16.171 3.002 6.000 1.00 0.00 N ATOM 616 CA LEU P 39 -15.821 1.714 5.311 1.00 0.00 C ATOM 617 C LEU P 39 -15.571 0.582 6.353 1.00 0.00 C ATOM 618 O LEU P 39 -15.664 -0.561 5.895 1.00 0.00 O ATOM 619 CB LEU P 39 -14.579 1.936 4.320 1.00 0.00 C ATOM 620 CG LEU P 39 -15.098 2.507 2.964 1.00 0.00 C ATOM 621 CD1 LEU P 39 -15.900 1.531 2.224 1.00 0.00 C ATOM 622 CD2 LEU P 39 -15.799 3.827 3.146 1.00 0.00 C ATOM 0 H LEU P 39 -15.392 3.660 5.975 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.663 1.390 4.699 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.861 2.624 4.767 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -14.057 0.993 4.155 1.00 0.00 H new ATOM 0 HG LEU P 39 -14.225 2.707 2.343 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -16.239 1.974 1.287 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -15.295 0.650 2.011 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -16.764 1.242 2.822 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -16.145 4.191 2.179 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -16.652 3.697 3.812 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -15.107 4.550 3.579 1.00 0.00 H new ATOM 634 N ALA P 40 -15.258 0.858 7.578 1.00 0.00 N ATOM 635 CA ALA P 40 -14.651 -0.034 8.545 1.00 0.00 C ATOM 636 C ALA P 40 -13.329 -0.626 7.975 1.00 0.00 C ATOM 637 O ALA P 40 -13.198 -1.836 7.655 1.00 0.00 O ATOM 638 CB ALA P 40 -15.630 -1.055 9.034 1.00 0.00 C ATOM 0 H ALA P 40 -15.429 1.784 7.971 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.369 0.529 9.435 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.143 -1.708 9.758 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.473 -0.553 9.508 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.988 -1.648 8.193 1.00 0.00 H new ATOM 644 N LEU P 41 -12.233 0.203 7.857 1.00 0.00 N ATOM 645 CA LEU P 41 -10.952 -0.107 7.257 1.00 0.00 C ATOM 646 C LEU P 41 -9.687 0.467 8.059 1.00 0.00 C ATOM 647 O LEU P 41 -9.830 1.444 8.795 1.00 0.00 O ATOM 648 CB LEU P 41 -10.774 0.372 5.807 1.00 0.00 C ATOM 649 CG LEU P 41 -11.443 -0.488 4.823 1.00 0.00 C ATOM 650 CD1 LEU P 41 -11.231 0.124 3.435 1.00 0.00 C ATOM 651 CD2 LEU P 41 -11.005 -1.937 4.886 1.00 0.00 C ATOM 0 H LEU P 41 -12.259 1.159 8.212 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.976 -1.196 7.293 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -11.163 1.386 5.717 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -9.710 0.417 5.575 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.507 -0.523 5.057 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.720 -0.498 2.685 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.659 1.126 3.410 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -10.164 0.180 3.221 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.541 -2.512 4.131 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.933 -2.002 4.699 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.226 -2.341 5.874 1.00 0.00 H new ATOM 663 N GLY P 42 -8.479 -0.023 7.757 1.00 0.00 N ATOM 664 CA GLY P 42 -7.244 0.545 8.202 1.00 0.00 C ATOM 665 C GLY P 42 -7.035 1.928 7.532 1.00 0.00 C ATOM 666 O GLY P 42 -7.407 2.031 6.342 1.00 0.00 O ATOM 0 H GLY P 42 -8.352 -0.852 7.177 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.252 0.653 9.287 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.416 -0.119 7.954 1.00 0.00 H new ATOM 670 N THR P 43 -6.418 2.989 8.146 1.00 0.00 N ATOM 671 CA THR P 43 -6.106 4.261 7.515 1.00 0.00 C ATOM 672 C THR P 43 -5.284 4.000 6.254 1.00 0.00 C ATOM 673 O THR P 43 -5.489 4.556 5.186 1.00 0.00 O ATOM 674 CB THR P 43 -5.335 5.207 8.385 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.429 4.551 9.267 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.300 5.991 9.222 1.00 0.00 C ATOM 0 H THR P 43 -6.127 2.954 9.123 1.00 0.00 H new ATOM 0 HA THR P 43 -7.064 4.735 7.299 1.00 0.00 H new ATOM 0 HB THR P 43 -4.752 5.842 7.718 1.00 0.00 H new ATOM 0 HG1 THR P 43 -3.956 5.219 9.806 1.00 0.00 H new ATOM 0 HG21 THR P 43 -5.750 6.683 9.860 1.00 0.00 H new ATOM 0 HG22 THR P 43 -6.972 6.552 8.573 1.00 0.00 H new ATOM 0 HG23 THR P 43 -6.881 5.309 9.843 1.00 0.00 H new ATOM 684 N ALA P 44 -4.289 3.115 6.381 1.00 0.00 N ATOM 685 CA ALA P 44 -3.454 2.704 5.320 1.00 0.00 C ATOM 686 C ALA P 44 -4.174 2.045 4.059 1.00 0.00 C ATOM 687 O ALA P 44 -3.885 2.460 2.904 1.00 0.00 O ATOM 688 CB ALA P 44 -2.398 1.788 5.907 1.00 0.00 C ATOM 0 H ALA P 44 -4.060 2.668 7.269 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.023 3.607 4.887 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.731 1.448 5.115 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -1.823 2.330 6.658 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -2.880 0.927 6.370 1.00 0.00 H new ATOM 694 N GLN P 45 -5.233 1.267 4.288 1.00 0.00 N ATOM 695 CA GLN P 45 -6.023 0.731 3.208 1.00 0.00 C ATOM 696 C GLN P 45 -6.663 1.885 2.393 1.00 0.00 C ATOM 697 O GLN P 45 -6.793 1.749 1.206 1.00 0.00 O ATOM 698 CB GLN P 45 -7.170 -0.189 3.682 1.00 0.00 C ATOM 699 CG GLN P 45 -6.640 -1.585 3.903 1.00 0.00 C ATOM 700 CD GLN P 45 -5.679 -1.702 5.077 1.00 0.00 C ATOM 701 OE1 GLN P 45 -6.214 -1.838 6.311 1.00 0.00 O flip ATOM 702 NE2 GLN P 45 -4.453 -1.558 4.930 1.00 0.00 N flip ATOM 0 H GLN P 45 -5.554 1.000 5.219 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.333 0.140 2.605 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.602 0.197 4.605 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.968 -0.205 2.939 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.480 -2.260 4.065 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.134 -1.918 2.997 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -4.060 -1.456 3.994 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -3.840 -1.542 5.745 1.00 0.00 H new ATOM 711 N VAL P 46 -7.082 3.024 2.945 1.00 0.00 N ATOM 712 CA VAL P 46 -7.734 4.093 2.126 1.00 0.00 C ATOM 713 C VAL P 46 -6.780 4.775 1.215 1.00 0.00 C ATOM 714 O VAL P 46 -7.068 4.896 -0.002 1.00 0.00 O ATOM 715 CB VAL P 46 -8.598 5.022 3.033 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.477 5.774 2.088 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.519 4.279 3.985 1.00 0.00 C ATOM 0 H VAL P 46 -6.992 3.246 3.937 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.439 3.635 1.432 1.00 0.00 H new ATOM 0 HB VAL P 46 -7.930 5.628 3.645 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.119 6.453 2.650 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -8.860 6.347 1.396 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.094 5.071 1.528 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -10.084 4.997 4.579 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.209 3.658 3.413 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.926 3.648 4.647 1.00 0.00 H new ATOM 727 N LYS P 47 -5.567 5.140 1.689 1.00 0.00 N ATOM 728 CA LYS P 47 -4.432 5.642 0.790 1.00 0.00 C ATOM 729 C LYS P 47 -4.244 4.655 -0.361 1.00 0.00 C ATOM 730 O LYS P 47 -4.254 5.043 -1.533 1.00 0.00 O ATOM 731 CB LYS P 47 -3.013 5.668 1.531 1.00 0.00 C ATOM 732 CG LYS P 47 -2.723 6.895 2.390 1.00 0.00 C ATOM 733 CD LYS P 47 -2.486 6.500 3.822 1.00 0.00 C ATOM 734 CE LYS P 47 -1.812 7.651 4.525 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.113 7.352 5.783 1.00 0.00 N ATOM 0 H LYS P 47 -5.322 5.107 2.679 1.00 0.00 H new ATOM 0 HA LYS P 47 -4.714 6.648 0.479 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -2.940 4.783 2.163 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.231 5.586 0.776 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -1.848 7.417 2.003 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -3.561 7.590 2.334 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -3.430 6.257 4.310 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -1.863 5.607 3.871 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -1.093 8.094 3.836 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.566 8.411 4.730 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -0.694 8.225 6.164 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -1.788 6.963 6.472 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -0.361 6.656 5.605 1.00 0.00 H new ATOM 749 N ILE P 48 -3.967 3.453 0.044 1.00 0.00 N ATOM 750 CA ILE P 48 -3.523 2.382 -0.927 1.00 0.00 C ATOM 751 C ILE P 48 -4.634 1.963 -1.869 1.00 0.00 C ATOM 752 O ILE P 48 -4.379 1.682 -3.044 1.00 0.00 O ATOM 753 CB ILE P 48 -2.866 1.227 -0.150 1.00 0.00 C ATOM 754 CG1 ILE P 48 -1.551 1.878 0.459 1.00 0.00 C ATOM 755 CG2 ILE P 48 -2.525 0.040 -1.007 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.020 1.200 1.684 1.00 0.00 C ATOM 0 H ILE P 48 -4.025 3.148 1.016 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.762 2.786 -1.594 1.00 0.00 H new ATOM 0 HB ILE P 48 -3.547 0.825 0.600 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -0.774 1.875 -0.306 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -1.757 2.921 0.699 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.066 -0.733 -0.391 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -3.434 -0.352 -1.464 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -1.828 0.343 -1.788 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.122 1.716 2.025 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -1.775 1.226 2.470 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -0.776 0.164 1.450 1.00 0.00 H new ATOM 768 N TRP P 49 -5.926 1.970 -1.483 1.00 0.00 N ATOM 769 CA TRP P 49 -7.048 1.763 -2.311 1.00 0.00 C ATOM 770 C TRP P 49 -7.223 2.843 -3.338 1.00 0.00 C ATOM 771 O TRP P 49 -7.326 2.553 -4.510 1.00 0.00 O ATOM 772 CB TRP P 49 -8.386 1.682 -1.438 1.00 0.00 C ATOM 773 CG TRP P 49 -9.507 1.570 -2.451 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.555 0.563 -3.410 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.350 2.611 -2.979 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.571 0.825 -4.324 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.055 2.086 -4.176 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.562 3.970 -2.637 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -11.946 2.857 -4.883 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.336 4.791 -3.475 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.011 4.282 -4.606 1.00 0.00 C ATOM 0 H TRP P 49 -6.191 2.135 -0.512 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.867 0.821 -2.829 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.370 0.821 -0.770 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.505 2.568 -0.814 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -8.900 -0.295 -3.440 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -10.909 0.156 -5.016 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -10.129 4.374 -1.734 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -12.586 2.412 -5.631 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.417 5.844 -3.247 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -12.567 4.942 -5.255 1.00 0.00 H new ATOM 792 N PHE P 50 -7.172 4.141 -2.945 1.00 0.00 N ATOM 793 CA PHE P 50 -7.051 5.132 -4.015 1.00 0.00 C ATOM 794 C PHE P 50 -5.810 4.935 -4.909 1.00 0.00 C ATOM 795 O PHE P 50 -5.970 4.949 -6.167 1.00 0.00 O ATOM 796 CB PHE P 50 -6.982 6.588 -3.484 1.00 0.00 C ATOM 797 CG PHE P 50 -8.269 7.307 -3.043 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.727 8.493 -3.573 1.00 0.00 C ATOM 799 CD2 PHE P 50 -8.946 6.769 -1.898 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.716 9.176 -2.869 1.00 0.00 C ATOM 801 CE2 PHE P 50 -9.974 7.451 -1.241 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.343 8.700 -1.724 1.00 0.00 C ATOM 0 H PHE P 50 -7.209 4.493 -1.988 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.958 4.974 -4.599 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.301 6.591 -2.633 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.522 7.196 -4.263 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -8.333 8.880 -4.501 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.649 5.798 -1.529 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -10.017 10.145 -3.240 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.467 7.019 -0.383 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.098 9.286 -1.222 1.00 0.00 H new ATOM 812 N LYS P 51 -4.670 4.593 -4.342 1.00 0.00 N ATOM 813 CA LYS P 51 -3.422 4.414 -5.121 1.00 0.00 C ATOM 814 C LYS P 51 -3.564 3.393 -6.186 1.00 0.00 C ATOM 815 O LYS P 51 -3.470 3.865 -7.309 1.00 0.00 O ATOM 816 CB LYS P 51 -2.201 4.050 -4.294 1.00 0.00 C ATOM 817 CG LYS P 51 -0.903 4.750 -4.668 1.00 0.00 C ATOM 818 CD LYS P 51 0.440 3.888 -4.450 1.00 0.00 C ATOM 819 CE LYS P 51 0.839 3.636 -2.952 1.00 0.00 C ATOM 820 NZ LYS P 51 1.281 4.842 -2.286 1.00 0.00 N ATOM 0 H LYS P 51 -4.564 4.429 -3.341 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.258 5.402 -5.551 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.418 4.267 -3.248 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -2.044 2.974 -4.370 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -0.959 5.044 -5.716 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -0.824 5.667 -4.084 1.00 0.00 H new ATOM 0 HD2 LYS P 51 0.317 2.924 -4.943 1.00 0.00 H new ATOM 0 HD3 LYS P 51 1.265 4.398 -4.948 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.015 3.221 -2.417 1.00 0.00 H new ATOM 0 HE3 LYS P 51 1.633 2.890 -2.911 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.533 4.622 -1.301 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 2.113 5.226 -2.778 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 0.516 5.546 -2.299 1.00 0.00 H new