USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 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 : no HE2:sc= -1.95 K(o=-0.75,f=-5!) USER MOD Set 1.2: P 38 LYS NZ :NH3+ -143:sc= 1.2 (180deg=1.02) USER MOD Set 2.1: P 19 GLN :FLIP amide:sc= -0.269 F(o=-0.88,f=-0.28) USER MOD Set 2.2: P 23 GLN :FLIP amide:sc= -0.0102 X(o=-0.65,f=-0.28) USER MOD Single : P 10 THR OG1 : rot 180:sc= 0.159 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= 0.902 K(o=0.9,f=0.34) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= -0.473 USER MOD Single : P 36 SER OG : rot 82:sc= 1.28 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.56) 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 -14.244 -5.718 1.500 1.00 0.00 N ATOM 159 CA THR P 10 -15.459 -6.462 1.077 1.00 0.00 C ATOM 160 C THR P 10 -16.148 -5.652 0.035 1.00 0.00 C ATOM 161 O THR P 10 -15.775 -4.509 -0.232 1.00 0.00 O ATOM 162 CB THR P 10 -16.390 -6.663 2.262 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.745 -5.321 2.609 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.729 -7.252 3.499 1.00 0.00 C ATOM 0 HA THR P 10 -15.183 -7.441 0.686 1.00 0.00 H new ATOM 0 HB THR P 10 -17.191 -7.348 1.985 1.00 0.00 H new ATOM 0 HG1 THR P 10 -17.356 -5.332 3.375 1.00 0.00 H new ATOM 0 HG21 THR P 10 -16.470 -7.359 4.291 1.00 0.00 H new ATOM 0 HG22 THR P 10 -15.312 -8.230 3.258 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.931 -6.590 3.835 1.00 0.00 H new ATOM 172 N SER P 11 -17.131 -6.226 -0.652 1.00 0.00 N ATOM 173 CA SER P 11 -17.935 -5.516 -1.693 1.00 0.00 C ATOM 174 C SER P 11 -18.540 -4.182 -1.182 1.00 0.00 C ATOM 175 O SER P 11 -18.424 -3.133 -1.840 1.00 0.00 O ATOM 176 CB SER P 11 -19.021 -6.348 -2.339 1.00 0.00 C ATOM 177 OG SER P 11 -18.480 -7.545 -2.844 1.00 0.00 O ATOM 0 H SER P 11 -17.408 -7.198 -0.517 1.00 0.00 H new ATOM 0 HA SER P 11 -17.198 -5.303 -2.467 1.00 0.00 H new ATOM 0 HB2 SER P 11 -19.800 -6.571 -1.610 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.491 -5.784 -3.145 1.00 0.00 H new ATOM 0 HG SER P 11 -19.192 -8.076 -3.258 1.00 0.00 H new ATOM 183 N SER P 12 -19.076 -4.178 0.055 1.00 0.00 N ATOM 184 CA SER P 12 -19.579 -3.042 0.871 1.00 0.00 C ATOM 185 C SER P 12 -18.468 -2.062 1.039 1.00 0.00 C ATOM 186 O SER P 12 -18.674 -0.854 0.974 1.00 0.00 O ATOM 187 CB SER P 12 -20.293 -3.425 2.164 1.00 0.00 C ATOM 188 OG SER P 12 -21.278 -4.409 1.874 1.00 0.00 O ATOM 0 H SER P 12 -19.180 -5.056 0.563 1.00 0.00 H new ATOM 0 HA SER P 12 -20.395 -2.567 0.326 1.00 0.00 H new ATOM 0 HB2 SER P 12 -19.577 -3.811 2.889 1.00 0.00 H new ATOM 0 HB3 SER P 12 -20.758 -2.547 2.612 1.00 0.00 H new ATOM 0 HG SER P 12 -21.741 -4.662 2.700 1.00 0.00 H new ATOM 194 N GLN P 13 -17.245 -2.522 1.446 1.00 0.00 N ATOM 195 CA GLN P 13 -16.128 -1.550 1.709 1.00 0.00 C ATOM 196 C GLN P 13 -15.693 -0.882 0.412 1.00 0.00 C ATOM 197 O GLN P 13 -15.480 0.323 0.416 1.00 0.00 O ATOM 198 CB GLN P 13 -14.971 -2.250 2.299 1.00 0.00 C ATOM 199 CG GLN P 13 -15.433 -2.558 3.698 1.00 0.00 C ATOM 200 CD GLN P 13 -14.348 -3.348 4.493 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.475 -4.108 4.053 1.00 0.00 O ATOM 202 NE2 GLN P 13 -14.271 -3.009 5.763 1.00 0.00 N ATOM 0 H GLN P 13 -17.011 -3.504 1.594 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.491 -0.793 2.405 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.725 -3.157 1.747 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.078 -1.624 2.298 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.664 -1.629 4.219 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.354 -3.140 3.659 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -14.969 -2.385 6.167 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -13.513 -3.370 6.342 1.00 0.00 H new ATOM 211 N ILE P 14 -15.637 -1.630 -0.677 1.00 0.00 N ATOM 212 CA ILE P 14 -15.273 -0.976 -1.978 1.00 0.00 C ATOM 213 C ILE P 14 -16.337 0.053 -2.348 1.00 0.00 C ATOM 214 O ILE P 14 -16.031 1.036 -2.811 1.00 0.00 O ATOM 215 CB ILE P 14 -14.961 -2.027 -3.032 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.702 -2.881 -2.600 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.707 -1.449 -4.394 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.203 -3.880 -3.618 1.00 0.00 C ATOM 0 H ILE P 14 -15.822 -2.632 -0.718 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.348 -0.406 -1.891 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.850 -2.654 -3.101 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -12.888 -2.197 -2.361 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -13.948 -3.417 -1.683 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.491 -2.254 -5.096 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.589 -0.903 -4.728 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.856 -0.770 -4.348 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.338 -4.408 -3.216 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -13.993 -4.596 -3.843 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -12.917 -3.357 -4.531 1.00 0.00 H new ATOM 230 N ALA P 15 -17.578 -0.284 -2.121 1.00 0.00 N ATOM 231 CA ALA P 15 -18.742 0.615 -2.376 1.00 0.00 C ATOM 232 C ALA P 15 -18.827 1.867 -1.504 1.00 0.00 C ATOM 233 O ALA P 15 -19.030 2.909 -2.030 1.00 0.00 O ATOM 234 CB ALA P 15 -19.999 -0.200 -2.136 1.00 0.00 C ATOM 0 H ALA P 15 -17.844 -1.196 -1.749 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.624 0.978 -3.397 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.876 0.423 -2.312 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.016 -1.051 -2.816 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.010 -0.558 -1.107 1.00 0.00 H new ATOM 240 N GLU P 16 -18.594 1.788 -0.184 1.00 0.00 N ATOM 241 CA GLU P 16 -18.380 2.900 0.711 1.00 0.00 C ATOM 242 C GLU P 16 -17.223 3.730 0.147 1.00 0.00 C ATOM 243 O GLU P 16 -17.388 4.919 -0.112 1.00 0.00 O ATOM 244 CB GLU P 16 -17.882 2.400 2.093 1.00 0.00 C ATOM 245 CG GLU P 16 -18.715 2.046 3.258 1.00 0.00 C ATOM 246 CD GLU P 16 -20.018 2.810 3.426 1.00 0.00 C ATOM 247 OE1 GLU P 16 -20.232 3.868 2.813 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.918 2.245 4.050 1.00 0.00 O ATOM 0 H GLU P 16 -18.551 0.890 0.298 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.314 3.454 0.809 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.285 1.512 1.883 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.196 3.168 2.450 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.950 0.983 3.198 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -18.118 2.190 4.159 1.00 0.00 H new ATOM 255 N LEU P 17 -16.088 3.054 -0.091 1.00 0.00 N ATOM 256 CA LEU P 17 -14.858 3.676 -0.536 1.00 0.00 C ATOM 257 C LEU P 17 -14.994 4.489 -1.811 1.00 0.00 C ATOM 258 O LEU P 17 -14.469 5.592 -1.751 1.00 0.00 O ATOM 259 CB LEU P 17 -13.741 2.594 -0.848 1.00 0.00 C ATOM 260 CG LEU P 17 -12.980 2.166 0.462 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.222 0.791 0.546 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.037 3.256 1.046 1.00 0.00 C ATOM 0 H LEU P 17 -16.011 2.044 0.026 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.591 4.331 0.293 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.198 1.718 -1.309 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -13.030 2.999 -1.569 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.879 2.020 1.061 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.765 0.687 1.530 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.928 -0.024 0.386 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.447 0.755 -0.220 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.555 2.875 1.946 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.277 3.513 0.308 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.618 4.145 1.293 1.00 0.00 H new ATOM 274 N GLU P 18 -15.708 3.943 -2.779 1.00 0.00 N ATOM 275 CA GLU P 18 -15.950 4.682 -4.057 1.00 0.00 C ATOM 276 C GLU P 18 -16.758 5.923 -3.762 1.00 0.00 C ATOM 277 O GLU P 18 -16.334 7.018 -3.993 1.00 0.00 O ATOM 278 CB GLU P 18 -16.732 3.728 -4.947 1.00 0.00 C ATOM 279 CG GLU P 18 -15.787 2.833 -5.756 1.00 0.00 C ATOM 280 CD GLU P 18 -16.447 1.980 -6.832 1.00 0.00 C ATOM 281 OE1 GLU P 18 -17.678 1.986 -6.940 1.00 0.00 O ATOM 282 OE2 GLU P 18 -15.740 1.412 -7.710 1.00 0.00 O ATOM 0 H GLU P 18 -16.131 3.016 -2.732 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.025 4.994 -4.541 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.389 3.110 -4.335 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.369 4.297 -5.624 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -15.034 3.464 -6.229 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.262 2.173 -5.066 1.00 0.00 H new ATOM 289 N GLN P 19 -17.914 5.667 -3.140 1.00 0.00 N ATOM 290 CA GLN P 19 -18.861 6.727 -2.870 1.00 0.00 C ATOM 291 C GLN P 19 -18.344 7.846 -1.969 1.00 0.00 C ATOM 292 O GLN P 19 -18.680 8.971 -2.253 1.00 0.00 O ATOM 293 CB GLN P 19 -20.118 6.226 -2.227 1.00 0.00 C ATOM 294 CG GLN P 19 -21.218 7.268 -1.986 1.00 0.00 C ATOM 295 CD GLN P 19 -21.770 7.932 -3.203 1.00 0.00 C ATOM 296 OE1 GLN P 19 -21.989 7.228 -4.253 1.00 0.00 O flip ATOM 297 NE2 GLN P 19 -22.029 9.059 -3.278 1.00 0.00 N flip ATOM 0 H GLN P 19 -18.204 4.742 -2.822 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.046 7.127 -3.867 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.529 5.432 -2.851 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -19.857 5.776 -1.269 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -22.039 6.784 -1.457 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -20.822 8.038 -1.324 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -21.877 9.672 -2.477 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -22.409 9.438 -4.145 1.00 0.00 H new ATOM 306 N HIS P 20 -17.507 7.629 -0.904 1.00 0.00 N ATOM 307 CA HIS P 20 -16.863 8.752 -0.194 1.00 0.00 C ATOM 308 C HIS P 20 -15.746 9.542 -0.903 1.00 0.00 C ATOM 309 O HIS P 20 -15.778 10.761 -0.793 1.00 0.00 O ATOM 310 CB HIS P 20 -16.581 8.444 1.272 1.00 0.00 C ATOM 311 CG HIS P 20 -17.824 8.306 2.043 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.633 9.322 2.594 1.00 0.00 N ATOM 313 CD2 HIS P 20 -18.357 7.095 2.383 1.00 0.00 C ATOM 314 CE1 HIS P 20 -19.536 8.708 3.354 1.00 0.00 C ATOM 315 NE2 HIS P 20 -19.480 7.370 3.145 1.00 0.00 N ATOM 0 H HIS P 20 -17.276 6.706 -0.536 1.00 0.00 H new ATOM 0 HA HIS P 20 -17.653 9.502 -0.229 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.002 7.524 1.346 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -15.972 9.240 1.701 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -18.543 10.326 2.440 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -17.979 6.120 2.112 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.213 9.202 4.036 1.00 0.00 H new ATOM 323 N PHE P 21 -15.089 8.801 -1.765 1.00 0.00 N ATOM 324 CA PHE P 21 -14.179 9.277 -2.816 1.00 0.00 C ATOM 325 C PHE P 21 -14.870 10.125 -3.888 1.00 0.00 C ATOM 326 O PHE P 21 -14.363 11.122 -4.271 1.00 0.00 O ATOM 327 CB PHE P 21 -13.412 8.134 -3.471 1.00 0.00 C ATOM 328 CG PHE P 21 -12.900 8.364 -4.958 1.00 0.00 C ATOM 329 CD1 PHE P 21 -13.832 8.194 -6.038 1.00 0.00 C ATOM 330 CD2 PHE P 21 -11.630 8.705 -5.250 1.00 0.00 C ATOM 331 CE1 PHE P 21 -13.412 8.298 -7.320 1.00 0.00 C ATOM 332 CE2 PHE P 21 -11.223 8.883 -6.635 1.00 0.00 C ATOM 333 CZ PHE P 21 -12.154 8.638 -7.653 1.00 0.00 C ATOM 0 H PHE P 21 -15.172 7.784 -1.762 1.00 0.00 H new ATOM 0 HA PHE P 21 -13.472 9.926 -2.299 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -12.548 7.905 -2.847 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.051 7.251 -3.466 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -14.870 7.983 -5.826 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -10.913 8.846 -4.455 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -14.119 8.099 -8.112 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -10.219 9.199 -6.875 1.00 0.00 H new ATOM 0 HZ PHE P 21 -11.866 8.721 -8.690 1.00 0.00 H new ATOM 343 N LEU P 22 -16.099 9.825 -4.204 1.00 0.00 N ATOM 344 CA LEU P 22 -16.878 10.724 -5.075 1.00 0.00 C ATOM 345 C LEU P 22 -16.938 12.158 -4.511 1.00 0.00 C ATOM 346 O LEU P 22 -16.681 13.121 -5.267 1.00 0.00 O ATOM 347 CB LEU P 22 -18.219 10.140 -5.374 1.00 0.00 C ATOM 348 CG LEU P 22 -18.210 8.800 -6.159 1.00 0.00 C ATOM 349 CD1 LEU P 22 -19.648 8.377 -6.417 1.00 0.00 C ATOM 350 CD2 LEU P 22 -17.529 8.867 -7.573 1.00 0.00 C ATOM 0 H LEU P 22 -16.593 8.989 -3.891 1.00 0.00 H new ATOM 0 HA LEU P 22 -16.361 10.814 -6.031 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -18.745 9.985 -4.432 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -18.794 10.870 -5.944 1.00 0.00 H new ATOM 0 HG LEU P 22 -17.640 8.109 -5.538 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -19.657 7.437 -6.968 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -20.165 8.246 -5.466 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -20.154 9.145 -7.002 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -17.571 7.885 -8.044 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -18.054 9.591 -8.196 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -16.488 9.171 -7.462 1.00 0.00 H new ATOM 362 N GLN P 23 -16.994 12.290 -3.212 1.00 0.00 N ATOM 363 CA GLN P 23 -16.995 13.538 -2.431 1.00 0.00 C ATOM 364 C GLN P 23 -15.673 14.136 -2.044 1.00 0.00 C ATOM 365 O GLN P 23 -15.535 15.124 -1.338 1.00 0.00 O ATOM 366 CB GLN P 23 -17.800 13.325 -1.121 1.00 0.00 C ATOM 367 CG GLN P 23 -18.969 12.311 -1.094 1.00 0.00 C ATOM 368 CD GLN P 23 -20.027 12.539 -2.162 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.423 11.565 -2.962 1.00 0.00 O flip ATOM 370 NE2 GLN P 23 -20.458 13.622 -2.448 1.00 0.00 N flip ATOM 0 H GLN P 23 -17.045 11.471 -2.606 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.436 14.252 -3.126 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -17.091 13.025 -0.349 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -18.203 14.294 -0.825 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.564 11.306 -1.211 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.445 12.351 -0.114 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -20.206 14.436 -1.887 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -21.076 13.729 -3.252 1.00 0.00 H new ATOM 379 N GLY P 24 -14.648 13.460 -2.466 1.00 0.00 N ATOM 380 CA GLY P 24 -13.270 14.004 -2.417 1.00 0.00 C ATOM 381 C GLY P 24 -12.297 13.036 -2.892 1.00 0.00 C ATOM 382 O GLY P 24 -11.973 12.025 -2.269 1.00 0.00 O ATOM 0 H GLY P 24 -14.712 12.520 -2.856 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -13.213 14.907 -3.025 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -13.028 14.292 -1.394 1.00 0.00 H new ATOM 386 N ARG P 25 -11.707 13.326 -4.013 1.00 0.00 N ATOM 387 CA ARG P 25 -10.907 12.317 -4.796 1.00 0.00 C ATOM 388 C ARG P 25 -9.445 12.034 -4.427 1.00 0.00 C ATOM 389 O ARG P 25 -8.827 11.153 -5.018 1.00 0.00 O ATOM 390 CB ARG P 25 -10.960 12.727 -6.206 1.00 0.00 C ATOM 391 CG ARG P 25 -12.304 12.313 -6.866 1.00 0.00 C ATOM 392 CD ARG P 25 -13.594 13.210 -6.498 1.00 0.00 C ATOM 393 NE ARG P 25 -13.288 14.667 -6.459 1.00 0.00 N ATOM 394 CZ ARG P 25 -13.975 15.580 -5.828 1.00 0.00 C ATOM 395 NH1 ARG P 25 -15.020 15.307 -5.096 1.00 0.00 N ATOM 396 NH2 ARG P 25 -13.689 16.874 -5.866 1.00 0.00 N ATOM 0 H ARG P 25 -11.741 14.250 -4.443 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.386 11.370 -4.549 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -10.835 13.808 -6.277 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.131 12.274 -6.750 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.173 12.332 -7.948 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -12.516 11.280 -6.589 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -14.380 13.027 -7.231 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -13.984 12.899 -5.529 1.00 0.00 H new ATOM 0 HE ARG P 25 -12.465 14.981 -6.973 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -15.335 14.342 -4.996 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -15.522 16.059 -4.623 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -12.893 17.205 -6.411 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -14.265 17.539 -5.350 1.00 0.00 H new ATOM 410 N TYR P 26 -8.970 12.758 -3.389 1.00 0.00 N ATOM 411 CA TYR P 26 -7.633 12.765 -2.961 1.00 0.00 C ATOM 412 C TYR P 26 -7.493 12.634 -1.352 1.00 0.00 C ATOM 413 O TYR P 26 -8.106 13.377 -0.577 1.00 0.00 O ATOM 414 CB TYR P 26 -7.012 14.102 -3.366 1.00 0.00 C ATOM 415 CG TYR P 26 -6.943 14.242 -4.828 1.00 0.00 C ATOM 416 CD1 TYR P 26 -8.113 14.550 -5.543 1.00 0.00 C ATOM 417 CD2 TYR P 26 -5.708 13.924 -5.484 1.00 0.00 C ATOM 418 CE1 TYR P 26 -8.109 14.572 -6.981 1.00 0.00 C ATOM 419 CE2 TYR P 26 -5.685 14.135 -6.909 1.00 0.00 C ATOM 420 CZ TYR P 26 -6.847 14.361 -7.636 1.00 0.00 C ATOM 421 OH TYR P 26 -6.729 14.475 -8.964 1.00 0.00 O ATOM 0 H TYR P 26 -9.568 13.366 -2.830 1.00 0.00 H new ATOM 0 HA TYR P 26 -7.135 11.911 -3.419 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -7.600 14.919 -2.948 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -6.010 14.182 -2.944 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -9.024 14.772 -5.007 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -4.850 13.550 -4.944 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -9.015 14.740 -7.544 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -4.737 14.117 -7.427 1.00 0.00 H new ATOM 0 HH TYR P 26 -5.802 14.298 -9.226 1.00 0.00 H new ATOM 431 N LEU P 27 -6.868 11.557 -0.806 1.00 0.00 N ATOM 432 CA LEU P 27 -6.892 11.268 0.636 1.00 0.00 C ATOM 433 C LEU P 27 -6.133 12.232 1.492 1.00 0.00 C ATOM 434 O LEU P 27 -5.007 12.692 1.167 1.00 0.00 O ATOM 435 CB LEU P 27 -6.431 9.803 0.818 1.00 0.00 C ATOM 436 CG LEU P 27 -7.398 8.947 1.588 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.840 7.505 1.639 1.00 0.00 C ATOM 438 CD2 LEU P 27 -7.735 9.523 2.912 1.00 0.00 C ATOM 0 H LEU P 27 -6.341 10.877 -1.354 1.00 0.00 H new ATOM 0 HA LEU P 27 -7.912 11.400 0.997 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -6.272 9.359 -0.164 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -5.469 9.797 1.330 1.00 0.00 H new ATOM 0 HG LEU P 27 -8.360 8.915 1.076 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -7.528 6.868 2.194 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.729 7.122 0.625 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -5.869 7.508 2.134 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -8.436 8.866 3.427 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -6.827 9.623 3.507 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -8.190 10.504 2.777 1.00 0.00 H new ATOM 450 N THR P 28 -6.701 12.578 2.639 1.00 0.00 N ATOM 451 CA THR P 28 -6.219 13.465 3.691 1.00 0.00 C ATOM 452 C THR P 28 -6.556 12.804 4.959 1.00 0.00 C ATOM 453 O THR P 28 -7.549 12.068 5.072 1.00 0.00 O ATOM 454 CB THR P 28 -6.884 14.866 3.613 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.267 14.915 3.539 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.300 15.572 2.354 1.00 0.00 C ATOM 0 H THR P 28 -7.617 12.200 2.883 1.00 0.00 H new ATOM 0 HA THR P 28 -5.147 13.634 3.592 1.00 0.00 H new ATOM 0 HB THR P 28 -6.656 15.350 4.563 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.559 15.849 3.497 1.00 0.00 H new ATOM 0 HG21 THR P 28 -6.740 16.565 2.257 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.219 15.662 2.456 1.00 0.00 H new ATOM 0 HG23 THR P 28 -6.532 14.984 1.466 1.00 0.00 H new ATOM 464 N ALA P 29 -5.839 13.092 6.088 1.00 0.00 N ATOM 465 CA ALA P 29 -6.215 12.619 7.407 1.00 0.00 C ATOM 466 C ALA P 29 -7.686 12.695 7.834 1.00 0.00 C ATOM 467 O ALA P 29 -8.196 11.755 8.370 1.00 0.00 O ATOM 468 CB ALA P 29 -5.155 13.304 8.345 1.00 0.00 C ATOM 0 H ALA P 29 -4.991 13.659 6.082 1.00 0.00 H new ATOM 0 HA ALA P 29 -6.180 11.531 7.453 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.343 13.015 9.379 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.154 12.985 8.056 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.232 14.387 8.251 1.00 0.00 H new ATOM 474 N PRO P 30 -8.387 13.811 7.514 1.00 0.00 N ATOM 475 CA PRO P 30 -9.815 13.805 7.745 1.00 0.00 C ATOM 476 C PRO P 30 -10.635 12.824 6.880 1.00 0.00 C ATOM 477 O PRO P 30 -11.445 12.125 7.491 1.00 0.00 O ATOM 478 CB PRO P 30 -10.215 15.253 7.631 1.00 0.00 C ATOM 479 CG PRO P 30 -9.203 15.904 6.674 1.00 0.00 C ATOM 480 CD PRO P 30 -7.900 15.146 7.106 1.00 0.00 C ATOM 0 HA PRO P 30 -10.050 13.397 8.728 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.231 15.347 7.246 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -10.197 15.740 8.606 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.454 15.739 5.626 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -9.126 16.982 6.818 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.186 15.078 6.285 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.394 15.655 7.926 1.00 0.00 H new ATOM 488 N ARG P 31 -10.398 12.646 5.584 1.00 0.00 N ATOM 489 CA ARG P 31 -10.970 11.621 4.730 1.00 0.00 C ATOM 490 C ARG P 31 -10.576 10.270 5.190 1.00 0.00 C ATOM 491 O ARG P 31 -11.432 9.371 5.231 1.00 0.00 O ATOM 492 CB ARG P 31 -10.469 11.791 3.310 1.00 0.00 C ATOM 493 CG ARG P 31 -11.357 12.554 2.414 1.00 0.00 C ATOM 494 CD ARG P 31 -11.522 14.022 2.984 1.00 0.00 C ATOM 495 NE ARG P 31 -12.198 14.934 2.065 1.00 0.00 N ATOM 496 CZ ARG P 31 -13.505 15.077 1.825 1.00 0.00 C ATOM 497 NH1 ARG P 31 -14.368 14.341 2.386 1.00 0.00 N ATOM 498 NH2 ARG P 31 -14.039 15.914 1.024 1.00 0.00 N ATOM 0 H ARG P 31 -9.759 13.256 5.073 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.054 11.724 4.772 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.499 12.287 3.342 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.307 10.803 2.879 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.940 12.585 1.407 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -12.329 12.066 2.342 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -12.082 13.979 3.918 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -10.537 14.423 3.222 1.00 0.00 H new ATOM 0 HE ARG P 31 -11.585 15.550 1.530 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -14.073 13.616 3.040 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -15.359 14.472 2.184 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -13.452 16.557 0.493 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -15.053 15.940 0.915 1.00 0.00 H new ATOM 512 N LEU P 32 -9.310 10.038 5.523 1.00 0.00 N ATOM 513 CA LEU P 32 -8.878 8.730 6.000 1.00 0.00 C ATOM 514 C LEU P 32 -9.505 8.341 7.308 1.00 0.00 C ATOM 515 O LEU P 32 -9.884 7.141 7.436 1.00 0.00 O ATOM 516 CB LEU P 32 -7.386 8.899 6.168 1.00 0.00 C ATOM 517 CG LEU P 32 -6.624 7.616 6.155 1.00 0.00 C ATOM 518 CD1 LEU P 32 -6.255 7.195 4.778 1.00 0.00 C ATOM 519 CD2 LEU P 32 -5.343 7.778 6.984 1.00 0.00 C ATOM 0 H LEU P 32 -8.568 10.736 5.471 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.167 7.938 5.309 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.011 9.540 5.370 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.193 9.415 7.109 1.00 0.00 H new ATOM 0 HG LEU P 32 -7.269 6.847 6.580 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -5.702 6.257 4.820 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -7.159 7.057 4.185 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.633 7.962 4.317 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -4.784 6.842 6.977 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -4.730 8.570 6.555 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -5.604 8.036 8.010 1.00 0.00 H new ATOM 531 N ALA P 33 -9.655 9.235 8.240 1.00 0.00 N ATOM 532 CA ALA P 33 -10.339 9.089 9.532 1.00 0.00 C ATOM 533 C ALA P 33 -11.810 8.752 9.395 1.00 0.00 C ATOM 534 O ALA P 33 -12.270 7.723 9.961 1.00 0.00 O ATOM 535 CB ALA P 33 -10.206 10.388 10.298 1.00 0.00 C ATOM 0 H ALA P 33 -9.276 10.175 8.125 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.867 8.258 10.056 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -10.709 10.296 11.261 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -9.151 10.609 10.460 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -10.662 11.196 9.726 1.00 0.00 H new ATOM 541 N ASP P 34 -12.537 9.553 8.646 1.00 0.00 N ATOM 542 CA ASP P 34 -13.947 9.428 8.353 1.00 0.00 C ATOM 543 C ASP P 34 -14.313 8.114 7.625 1.00 0.00 C ATOM 544 O ASP P 34 -15.108 7.308 8.125 1.00 0.00 O ATOM 545 CB ASP P 34 -14.350 10.732 7.631 1.00 0.00 C ATOM 546 CG ASP P 34 -15.863 11.008 7.598 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.605 10.242 6.971 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.232 12.055 8.264 1.00 0.00 O ATOM 0 H ASP P 34 -12.126 10.369 8.193 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.538 9.328 9.263 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.852 11.570 8.119 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -13.979 10.694 6.607 1.00 0.00 H new ATOM 553 N LEU P 35 -13.650 7.801 6.509 1.00 0.00 N ATOM 554 CA LEU P 35 -13.955 6.612 5.724 1.00 0.00 C ATOM 555 C LEU P 35 -13.546 5.392 6.491 1.00 0.00 C ATOM 556 O LEU P 35 -14.252 4.370 6.337 1.00 0.00 O ATOM 557 CB LEU P 35 -13.246 6.571 4.408 1.00 0.00 C ATOM 558 CG LEU P 35 -14.045 6.026 3.171 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.592 5.746 3.334 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.616 6.645 1.857 1.00 0.00 C ATOM 0 H LEU P 35 -12.890 8.365 6.129 1.00 0.00 H new ATOM 0 HA LEU P 35 -15.028 6.641 5.533 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.912 7.582 4.174 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.352 5.960 4.527 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.711 4.989 3.129 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.996 5.375 2.392 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.747 5.001 4.114 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -16.102 6.669 3.608 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.209 6.223 1.045 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.769 7.723 1.896 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.561 6.434 1.683 1.00 0.00 H new ATOM 572 N SER P 36 -12.508 5.438 7.290 1.00 0.00 N ATOM 573 CA SER P 36 -12.133 4.358 8.139 1.00 0.00 C ATOM 574 C SER P 36 -13.207 4.099 9.144 1.00 0.00 C ATOM 575 O SER P 36 -13.653 2.969 9.344 1.00 0.00 O ATOM 576 CB SER P 36 -10.834 4.749 8.873 1.00 0.00 C ATOM 577 OG SER P 36 -10.640 3.922 10.024 1.00 0.00 O ATOM 0 H SER P 36 -11.894 6.249 7.362 1.00 0.00 H new ATOM 0 HA SER P 36 -11.982 3.457 7.545 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.984 4.648 8.198 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.880 5.796 9.174 1.00 0.00 H new ATOM 0 HG SER P 36 -10.245 3.068 9.750 1.00 0.00 H new ATOM 583 N ALA P 37 -13.652 5.153 9.843 1.00 0.00 N ATOM 584 CA ALA P 37 -14.691 5.019 10.825 1.00 0.00 C ATOM 585 C ALA P 37 -16.014 4.493 10.208 1.00 0.00 C ATOM 586 O ALA P 37 -16.872 3.920 10.897 1.00 0.00 O ATOM 587 CB ALA P 37 -14.926 6.398 11.482 1.00 0.00 C ATOM 0 H ALA P 37 -13.296 6.102 9.732 1.00 0.00 H new ATOM 0 HA ALA P 37 -14.373 4.287 11.568 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.713 6.315 12.231 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -14.006 6.736 11.958 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.225 7.118 10.720 1.00 0.00 H new ATOM 593 N LYS P 38 -16.270 4.727 8.885 1.00 0.00 N ATOM 594 CA LYS P 38 -17.452 4.252 8.166 1.00 0.00 C ATOM 595 C LYS P 38 -17.342 2.842 7.525 1.00 0.00 C ATOM 596 O LYS P 38 -18.255 1.996 7.745 1.00 0.00 O ATOM 597 CB LYS P 38 -17.869 5.323 7.190 1.00 0.00 C ATOM 598 CG LYS P 38 -19.373 5.089 6.970 1.00 0.00 C ATOM 599 CD LYS P 38 -19.943 5.847 5.802 1.00 0.00 C ATOM 600 CE LYS P 38 -21.301 5.125 5.532 1.00 0.00 C ATOM 601 NZ LYS P 38 -21.877 5.521 4.236 1.00 0.00 N ATOM 0 H LYS P 38 -15.635 5.264 8.294 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.235 4.087 8.906 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.678 6.319 7.590 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -17.315 5.243 6.255 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.547 4.024 6.819 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -19.911 5.375 7.874 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -20.088 6.901 6.039 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -19.285 5.803 4.934 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -21.150 4.046 5.549 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -22.004 5.361 6.331 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -22.912 5.585 4.321 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -21.495 6.447 3.955 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -21.632 4.812 3.516 1.00 0.00 H new ATOM 615 N LEU P 39 -16.253 2.560 6.877 1.00 0.00 N ATOM 616 CA LEU P 39 -15.909 1.175 6.347 1.00 0.00 C ATOM 617 C LEU P 39 -15.678 0.125 7.455 1.00 0.00 C ATOM 618 O LEU P 39 -15.642 -1.071 7.071 1.00 0.00 O ATOM 619 CB LEU P 39 -14.556 1.350 5.563 1.00 0.00 C ATOM 620 CG LEU P 39 -14.553 2.154 4.218 1.00 0.00 C ATOM 621 CD1 LEU P 39 -13.112 2.470 3.959 1.00 0.00 C ATOM 622 CD2 LEU P 39 -15.144 1.261 3.196 1.00 0.00 C ATOM 0 H LEU P 39 -15.538 3.258 6.673 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.742 0.813 5.744 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.847 1.832 6.236 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -14.168 0.354 5.351 1.00 0.00 H new ATOM 0 HG LEU P 39 -15.127 3.081 4.223 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -13.024 3.034 3.031 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -12.716 3.063 4.783 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -12.546 1.543 3.874 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -15.167 1.773 2.234 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -14.542 0.356 3.111 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -16.160 0.995 3.489 1.00 0.00 H new ATOM 634 N ALA P 40 -15.439 0.546 8.714 1.00 0.00 N ATOM 635 CA ALA P 40 -15.143 -0.318 9.900 1.00 0.00 C ATOM 636 C ALA P 40 -13.818 -1.024 9.693 1.00 0.00 C ATOM 637 O ALA P 40 -13.621 -2.220 9.957 1.00 0.00 O ATOM 638 CB ALA P 40 -16.393 -1.167 9.988 1.00 0.00 C ATOM 0 H ALA P 40 -15.445 1.537 8.954 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.979 0.176 10.857 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -16.307 -1.856 10.829 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -17.260 -0.523 10.134 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -16.513 -1.734 9.065 1.00 0.00 H new ATOM 644 N LEU P 41 -12.825 -0.323 9.091 1.00 0.00 N ATOM 645 CA LEU P 41 -11.374 -0.861 9.025 1.00 0.00 C ATOM 646 C LEU P 41 -10.300 0.277 9.186 1.00 0.00 C ATOM 647 O LEU P 41 -10.502 1.443 9.234 1.00 0.00 O ATOM 648 CB LEU P 41 -11.082 -1.624 7.724 1.00 0.00 C ATOM 649 CG LEU P 41 -11.591 -1.100 6.387 1.00 0.00 C ATOM 650 CD1 LEU P 41 -11.177 0.357 6.135 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.960 -1.949 5.263 1.00 0.00 C ATOM 0 H LEU P 41 -12.957 0.587 8.649 1.00 0.00 H new ATOM 0 HA LEU P 41 -11.297 -1.549 9.867 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -9.999 -1.716 7.642 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -11.479 -2.632 7.846 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.679 -1.159 6.403 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.564 0.683 5.170 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.583 0.992 6.922 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -10.090 0.431 6.134 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.311 -1.591 4.295 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.874 -1.864 5.309 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.248 -2.993 5.390 1.00 0.00 H new ATOM 663 N GLY P 42 -9.019 -0.141 9.307 1.00 0.00 N ATOM 664 CA GLY P 42 -7.839 0.666 9.486 1.00 0.00 C ATOM 665 C GLY P 42 -7.652 1.824 8.514 1.00 0.00 C ATOM 666 O GLY P 42 -7.802 1.696 7.328 1.00 0.00 O ATOM 0 H GLY P 42 -8.790 -1.134 9.277 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.852 1.070 10.498 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.967 0.016 9.413 1.00 0.00 H new ATOM 670 N THR P 43 -7.222 2.949 9.051 1.00 0.00 N ATOM 671 CA THR P 43 -6.839 4.177 8.423 1.00 0.00 C ATOM 672 C THR P 43 -5.985 3.850 7.193 1.00 0.00 C ATOM 673 O THR P 43 -6.198 4.263 6.074 1.00 0.00 O ATOM 674 CB THR P 43 -6.074 5.159 9.375 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.977 4.631 9.964 1.00 0.00 O ATOM 676 CG2 THR P 43 -7.069 5.823 10.372 1.00 0.00 C ATOM 0 H THR P 43 -7.125 3.021 10.064 1.00 0.00 H new ATOM 0 HA THR P 43 -7.752 4.699 8.137 1.00 0.00 H new ATOM 0 HB THR P 43 -5.653 5.947 8.750 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.557 5.305 10.538 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.527 6.503 11.029 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.824 6.380 9.816 1.00 0.00 H new ATOM 0 HG23 THR P 43 -7.554 5.051 10.970 1.00 0.00 H new ATOM 684 N ALA P 44 -4.902 3.136 7.414 1.00 0.00 N ATOM 685 CA ALA P 44 -3.907 2.729 6.407 1.00 0.00 C ATOM 686 C ALA P 44 -4.449 2.035 5.134 1.00 0.00 C ATOM 687 O ALA P 44 -3.948 2.262 4.055 1.00 0.00 O ATOM 688 CB ALA P 44 -2.826 1.910 7.122 1.00 0.00 C ATOM 0 H ALA P 44 -4.666 2.798 8.347 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.492 3.643 5.983 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -2.073 1.593 6.401 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -2.356 2.521 7.892 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.279 1.032 7.582 1.00 0.00 H new ATOM 694 N GLN P 45 -5.468 1.181 5.294 1.00 0.00 N ATOM 695 CA GLN P 45 -6.172 0.561 4.107 1.00 0.00 C ATOM 696 C GLN P 45 -6.930 1.558 3.140 1.00 0.00 C ATOM 697 O GLN P 45 -7.092 1.325 1.967 1.00 0.00 O ATOM 698 CB GLN P 45 -7.102 -0.475 4.720 1.00 0.00 C ATOM 699 CG GLN P 45 -6.528 -1.782 5.355 1.00 0.00 C ATOM 700 CD GLN P 45 -5.553 -1.690 6.585 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.435 -1.265 6.469 1.00 0.00 O ATOM 702 NE2 GLN P 45 -6.064 -1.868 7.751 1.00 0.00 N ATOM 0 H GLN P 45 -5.835 0.893 6.201 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.434 0.137 3.426 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.681 0.030 5.493 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.804 -0.777 3.942 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.376 -2.396 5.658 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.007 -2.325 4.567 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -7.014 -2.229 7.842 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -5.520 -1.648 8.585 1.00 0.00 H new ATOM 711 N VAL P 46 -7.418 2.699 3.716 1.00 0.00 N ATOM 712 CA VAL P 46 -8.155 3.604 2.794 1.00 0.00 C ATOM 713 C VAL P 46 -7.091 4.329 1.945 1.00 0.00 C ATOM 714 O VAL P 46 -7.321 4.518 0.762 1.00 0.00 O ATOM 715 CB VAL P 46 -8.965 4.599 3.635 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.824 5.491 2.673 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.850 3.838 4.609 1.00 0.00 C ATOM 0 H VAL P 46 -7.331 2.987 4.691 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.846 3.067 2.144 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.299 5.241 4.211 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.405 6.203 3.259 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.165 6.032 1.994 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.500 4.859 2.097 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -10.425 4.545 5.206 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.531 3.193 4.054 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -9.229 3.229 5.266 1.00 0.00 H new ATOM 727 N LYS P 47 -5.886 4.608 2.489 1.00 0.00 N ATOM 728 CA LYS P 47 -4.712 5.130 1.776 1.00 0.00 C ATOM 729 C LYS P 47 -4.473 4.236 0.541 1.00 0.00 C ATOM 730 O LYS P 47 -4.385 4.726 -0.551 1.00 0.00 O ATOM 731 CB LYS P 47 -3.625 5.048 2.814 1.00 0.00 C ATOM 732 CG LYS P 47 -3.101 6.521 2.972 1.00 0.00 C ATOM 733 CD LYS P 47 -2.640 6.787 4.400 1.00 0.00 C ATOM 734 CE LYS P 47 -2.341 8.233 4.372 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.385 8.584 5.474 1.00 0.00 N ATOM 0 H LYS P 47 -5.703 4.467 3.482 1.00 0.00 H new ATOM 0 HA LYS P 47 -4.792 6.147 1.391 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -4.009 4.663 3.758 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.827 4.377 2.497 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -2.275 6.693 2.282 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -3.891 7.222 2.705 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -3.414 6.546 5.128 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -1.762 6.196 4.660 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -1.912 8.505 3.408 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -3.262 8.805 4.483 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -1.181 9.603 5.445 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -1.809 8.341 6.392 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -0.501 8.051 5.350 1.00 0.00 H new ATOM 749 N ILE P 48 -4.300 3.019 0.876 1.00 0.00 N ATOM 750 CA ILE P 48 -3.934 2.022 -0.165 1.00 0.00 C ATOM 751 C ILE P 48 -5.028 1.736 -1.138 1.00 0.00 C ATOM 752 O ILE P 48 -4.733 1.537 -2.335 1.00 0.00 O ATOM 753 CB ILE P 48 -3.313 0.829 0.540 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.041 1.136 1.353 1.00 0.00 C ATOM 755 CG2 ILE P 48 -2.857 -0.107 -0.603 1.00 0.00 C ATOM 756 CD1 ILE P 48 -0.878 1.909 0.679 1.00 0.00 C ATOM 0 H ILE P 48 -4.392 2.652 1.823 1.00 0.00 H new ATOM 0 HA ILE P 48 -3.181 2.427 -0.841 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.050 0.436 1.240 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -2.344 1.702 2.234 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -1.641 0.186 1.707 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.395 -0.999 -0.180 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -3.720 -0.395 -1.203 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.135 0.413 -1.232 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.065 2.038 1.393 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -0.519 1.347 -0.183 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.232 2.887 0.352 1.00 0.00 H new ATOM 768 N TRP P 49 -6.302 1.719 -0.789 1.00 0.00 N ATOM 769 CA TRP P 49 -7.399 1.836 -1.797 1.00 0.00 C ATOM 770 C TRP P 49 -7.262 3.010 -2.720 1.00 0.00 C ATOM 771 O TRP P 49 -7.318 2.868 -3.931 1.00 0.00 O ATOM 772 CB TRP P 49 -8.765 1.811 -1.094 1.00 0.00 C ATOM 773 CG TRP P 49 -9.868 1.653 -2.079 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.957 0.612 -2.935 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.636 2.710 -2.728 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.956 0.832 -3.851 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.475 2.074 -3.734 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.726 4.085 -2.635 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.464 2.811 -4.458 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.616 4.855 -3.385 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.408 4.257 -4.404 1.00 0.00 C ATOM 0 H TRP P 49 -6.625 1.627 0.174 1.00 0.00 H new ATOM 0 HA TRP P 49 -7.319 0.967 -2.450 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.794 0.991 -0.376 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.905 2.733 -0.531 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.332 -0.268 -2.903 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.268 0.143 -4.535 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -10.071 4.593 -1.943 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.229 2.305 -5.028 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.704 5.914 -3.190 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -12.951 4.862 -5.115 1.00 0.00 H new ATOM 792 N PHE P 50 -7.013 4.227 -2.112 1.00 0.00 N ATOM 793 CA PHE P 50 -6.937 5.380 -3.038 1.00 0.00 C ATOM 794 C PHE P 50 -5.831 5.313 -4.117 1.00 0.00 C ATOM 795 O PHE P 50 -5.956 5.779 -5.247 1.00 0.00 O ATOM 796 CB PHE P 50 -6.868 6.734 -2.273 1.00 0.00 C ATOM 797 CG PHE P 50 -8.164 7.395 -1.919 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.431 8.688 -2.451 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.048 6.858 -0.944 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.511 9.432 -1.971 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.113 7.637 -0.454 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.271 8.919 -0.889 1.00 0.00 C ATOM 0 H PHE P 50 -6.880 4.408 -1.117 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.873 5.317 -3.592 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.311 6.571 -1.351 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.288 7.432 -2.877 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -7.798 9.094 -3.226 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.902 5.852 -0.579 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -9.763 10.383 -2.417 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.803 7.220 0.265 1.00 0.00 H new ATOM 0 HZ PHE P 50 -10.991 9.558 -0.399 1.00 0.00 H new ATOM 812 N LYS P 51 -4.653 4.809 -3.724 1.00 0.00 N ATOM 813 CA LYS P 51 -3.391 4.599 -4.464 1.00 0.00 C ATOM 814 C LYS P 51 -3.565 3.390 -5.381 1.00 0.00 C ATOM 815 O LYS P 51 -3.281 3.532 -6.595 1.00 0.00 O ATOM 816 CB LYS P 51 -2.146 4.348 -3.586 1.00 0.00 C ATOM 817 CG LYS P 51 -1.622 5.703 -3.017 1.00 0.00 C ATOM 818 CD LYS P 51 -0.101 5.830 -2.824 1.00 0.00 C ATOM 819 CE LYS P 51 0.653 4.611 -2.276 1.00 0.00 C ATOM 820 NZ LYS P 51 2.099 4.861 -2.333 1.00 0.00 N ATOM 0 H LYS P 51 -4.545 4.499 -2.758 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.206 5.529 -5.001 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.396 3.672 -2.769 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -1.366 3.863 -4.174 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.948 6.501 -3.684 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.103 5.876 -2.054 1.00 0.00 H new ATOM 0 HD2 LYS P 51 0.338 6.091 -3.787 1.00 0.00 H new ATOM 0 HD3 LYS P 51 0.083 6.668 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS P 51 0.348 4.414 -1.248 1.00 0.00 H new ATOM 0 HE3 LYS P 51 0.404 3.724 -2.859 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 2.609 4.034 -1.961 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 2.384 5.029 -3.319 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 2.330 5.697 -1.759 1.00 0.00 H new