USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=9 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= -1.71 F(o=-3!,f=-1.7) USER MOD Set 1.2: P 38 LYS NZ :NH3+ -112:sc= 0.00244 (180deg=0) USER MOD Single : P 10 THR OG1 : rot 180:sc= -0.289 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= 1.15 X(o=1.1,f=1.1) USER MOD Single : P 19 GLN : amide:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : P 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= 0 USER MOD Single : P 36 SER OG : rot 39:sc= 1.29 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -0.741 X(o=-0.74,f=-0.74) 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 -13.944 -5.799 0.954 1.00 0.00 N ATOM 159 CA THR P 10 -15.231 -6.347 0.580 1.00 0.00 C ATOM 160 C THR P 10 -15.888 -5.520 -0.557 1.00 0.00 C ATOM 161 O THR P 10 -15.603 -4.314 -0.663 1.00 0.00 O ATOM 162 CB THR P 10 -16.157 -6.625 1.801 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.703 -5.372 2.186 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.669 -7.345 3.085 1.00 0.00 C ATOM 0 HA THR P 10 -15.056 -7.338 0.161 1.00 0.00 H new ATOM 0 HB THR P 10 -16.826 -7.386 1.399 1.00 0.00 H new ATOM 0 HG1 THR P 10 -17.298 -5.497 2.955 1.00 0.00 H new ATOM 0 HG21 THR P 10 -16.493 -7.423 3.794 1.00 0.00 H new ATOM 0 HG22 THR P 10 -15.315 -8.344 2.830 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.856 -6.775 3.535 1.00 0.00 H new ATOM 172 N SER P 11 -16.881 -6.025 -1.321 1.00 0.00 N ATOM 173 CA SER P 11 -17.663 -5.288 -2.355 1.00 0.00 C ATOM 174 C SER P 11 -18.292 -4.044 -1.712 1.00 0.00 C ATOM 175 O SER P 11 -18.295 -3.005 -2.318 1.00 0.00 O ATOM 176 CB SER P 11 -18.768 -6.184 -2.914 1.00 0.00 C ATOM 177 OG SER P 11 -18.282 -7.354 -3.517 1.00 0.00 O ATOM 0 H SER P 11 -17.177 -6.997 -1.236 1.00 0.00 H new ATOM 0 HA SER P 11 -17.000 -4.994 -3.169 1.00 0.00 H new ATOM 0 HB2 SER P 11 -19.449 -6.455 -2.107 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.348 -5.621 -3.645 1.00 0.00 H new ATOM 0 HG SER P 11 -19.034 -7.885 -3.853 1.00 0.00 H new ATOM 183 N SER P 12 -18.829 -4.096 -0.489 1.00 0.00 N ATOM 184 CA SER P 12 -19.417 -2.787 0.036 1.00 0.00 C ATOM 185 C SER P 12 -18.412 -1.736 0.447 1.00 0.00 C ATOM 186 O SER P 12 -18.698 -0.552 0.374 1.00 0.00 O ATOM 187 CB SER P 12 -20.395 -3.154 1.179 1.00 0.00 C ATOM 188 OG SER P 12 -21.598 -3.727 0.650 1.00 0.00 O ATOM 0 H SER P 12 -18.886 -4.911 0.122 1.00 0.00 H new ATOM 0 HA SER P 12 -19.934 -2.295 -0.788 1.00 0.00 H new ATOM 0 HB2 SER P 12 -19.919 -3.859 1.860 1.00 0.00 H new ATOM 0 HB3 SER P 12 -20.635 -2.263 1.760 1.00 0.00 H new ATOM 0 HG SER P 12 -22.203 -3.954 1.386 1.00 0.00 H new ATOM 194 N GLN P 13 -17.201 -2.144 0.928 1.00 0.00 N ATOM 195 CA GLN P 13 -16.081 -1.136 1.229 1.00 0.00 C ATOM 196 C GLN P 13 -15.631 -0.345 0.027 1.00 0.00 C ATOM 197 O GLN P 13 -15.431 0.858 0.100 1.00 0.00 O ATOM 198 CB GLN P 13 -14.912 -1.864 1.779 1.00 0.00 C ATOM 199 CG GLN P 13 -15.304 -2.462 3.115 1.00 0.00 C ATOM 200 CD GLN P 13 -14.121 -3.110 3.765 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.589 -4.131 3.327 1.00 0.00 O ATOM 202 NE2 GLN P 13 -13.676 -2.490 4.824 1.00 0.00 N ATOM 0 H GLN P 13 -16.958 -3.117 1.117 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.492 -0.422 1.943 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.596 -2.648 1.091 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.067 -1.187 1.900 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.703 -1.684 3.766 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.097 -3.197 2.973 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -14.144 -1.647 5.156 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -12.860 -2.849 5.320 1.00 0.00 H new ATOM 211 N ILE P 14 -15.446 -1.045 -1.137 1.00 0.00 N ATOM 212 CA ILE P 14 -15.168 -0.385 -2.427 1.00 0.00 C ATOM 213 C ILE P 14 -16.296 0.490 -2.940 1.00 0.00 C ATOM 214 O ILE P 14 -16.102 1.601 -3.536 1.00 0.00 O ATOM 215 CB ILE P 14 -14.857 -1.440 -3.532 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.727 -2.330 -2.948 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.491 -0.829 -4.918 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.236 -3.548 -3.763 1.00 0.00 C ATOM 0 H ILE P 14 -15.487 -2.063 -1.193 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.310 0.256 -2.225 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.751 -2.020 -3.761 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -12.865 -1.689 -2.763 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -14.065 -2.697 -1.979 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.290 -1.631 -5.628 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.323 -0.224 -5.280 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.604 -0.203 -4.817 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.446 -4.059 -3.213 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.067 -4.234 -3.928 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -12.848 -3.210 -4.724 1.00 0.00 H new ATOM 230 N ALA P 15 -17.556 0.077 -2.666 1.00 0.00 N ATOM 231 CA ALA P 15 -18.759 0.795 -2.993 1.00 0.00 C ATOM 232 C ALA P 15 -18.786 2.238 -2.279 1.00 0.00 C ATOM 233 O ALA P 15 -18.958 3.291 -2.910 1.00 0.00 O ATOM 234 CB ALA P 15 -19.942 -0.017 -2.563 1.00 0.00 C ATOM 0 H ALA P 15 -17.744 -0.806 -2.191 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.792 0.958 -4.070 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.859 0.519 -2.807 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -19.933 -0.976 -3.082 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -19.896 -0.186 -1.487 1.00 0.00 H new ATOM 240 N GLU P 16 -18.567 2.214 -0.936 1.00 0.00 N ATOM 241 CA GLU P 16 -18.387 3.382 -0.136 1.00 0.00 C ATOM 242 C GLU P 16 -17.225 4.171 -0.640 1.00 0.00 C ATOM 243 O GLU P 16 -17.359 5.388 -0.837 1.00 0.00 O ATOM 244 CB GLU P 16 -17.980 2.953 1.307 1.00 0.00 C ATOM 245 CG GLU P 16 -18.860 2.575 2.455 1.00 0.00 C ATOM 246 CD GLU P 16 -20.165 3.391 2.435 1.00 0.00 C ATOM 247 OE1 GLU P 16 -20.637 3.871 3.486 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.885 3.427 1.403 1.00 0.00 O ATOM 0 H GLU P 16 -18.516 1.347 -0.401 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.314 3.955 -0.163 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.317 2.099 1.169 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.368 3.774 1.681 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -19.091 1.511 2.407 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -18.334 2.745 3.394 1.00 0.00 H new ATOM 255 N LEU P 17 -16.038 3.594 -0.892 1.00 0.00 N ATOM 256 CA LEU P 17 -14.761 4.310 -1.155 1.00 0.00 C ATOM 257 C LEU P 17 -14.940 5.048 -2.434 1.00 0.00 C ATOM 258 O LEU P 17 -14.518 6.162 -2.556 1.00 0.00 O ATOM 259 CB LEU P 17 -13.653 3.242 -1.284 1.00 0.00 C ATOM 260 CG LEU P 17 -12.974 2.814 0.030 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.081 1.615 -0.025 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.066 3.969 0.449 1.00 0.00 C ATOM 0 H LEU P 17 -15.929 2.580 -0.921 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.491 5.009 -0.363 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.082 2.357 -1.754 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.886 3.622 -1.959 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.793 2.560 0.703 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.668 1.423 0.965 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.655 0.748 -0.353 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.268 1.799 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.559 3.714 1.380 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.325 4.150 -0.330 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.665 4.868 0.596 1.00 0.00 H new ATOM 274 N GLU P 18 -15.600 4.471 -3.469 1.00 0.00 N ATOM 275 CA GLU P 18 -15.957 5.132 -4.724 1.00 0.00 C ATOM 276 C GLU P 18 -16.898 6.286 -4.425 1.00 0.00 C ATOM 277 O GLU P 18 -16.645 7.436 -4.872 1.00 0.00 O ATOM 278 CB GLU P 18 -16.543 4.157 -5.764 1.00 0.00 C ATOM 279 CG GLU P 18 -15.633 3.155 -6.611 1.00 0.00 C ATOM 280 CD GLU P 18 -16.115 3.060 -7.994 1.00 0.00 C ATOM 281 OE1 GLU P 18 -17.334 2.817 -8.215 1.00 0.00 O ATOM 282 OE2 GLU P 18 -15.414 3.329 -9.041 1.00 0.00 O ATOM 0 H GLU P 18 -15.904 3.498 -3.440 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.048 5.523 -5.181 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.275 3.544 -5.238 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.093 4.763 -6.484 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -14.599 3.500 -6.604 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.643 2.168 -6.149 1.00 0.00 H new ATOM 289 N GLN P 19 -17.972 6.114 -3.651 1.00 0.00 N ATOM 290 CA GLN P 19 -19.005 7.093 -3.513 1.00 0.00 C ATOM 291 C GLN P 19 -18.464 8.406 -2.815 1.00 0.00 C ATOM 292 O GLN P 19 -19.006 9.467 -3.147 1.00 0.00 O ATOM 293 CB GLN P 19 -20.042 6.390 -2.526 1.00 0.00 C ATOM 294 CG GLN P 19 -21.376 7.174 -2.196 1.00 0.00 C ATOM 295 CD GLN P 19 -21.982 7.906 -3.404 1.00 0.00 C ATOM 296 OE1 GLN P 19 -22.620 7.324 -4.179 1.00 0.00 O ATOM 297 NE2 GLN P 19 -21.848 9.131 -3.555 1.00 0.00 N ATOM 0 H GLN P 19 -18.133 5.270 -3.101 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.419 7.389 -4.477 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.315 5.426 -2.955 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -19.529 6.187 -1.586 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -22.111 6.472 -1.803 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.174 7.899 -1.408 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -21.293 9.669 -2.890 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -22.293 9.599 -4.344 1.00 0.00 H new ATOM 306 N HIS P 20 -17.677 8.298 -1.771 1.00 0.00 N ATOM 307 CA HIS P 20 -17.083 9.506 -1.081 1.00 0.00 C ATOM 308 C HIS P 20 -15.899 10.049 -1.919 1.00 0.00 C ATOM 309 O HIS P 20 -15.691 11.228 -1.928 1.00 0.00 O ATOM 310 CB HIS P 20 -16.836 9.177 0.430 1.00 0.00 C ATOM 311 CG HIS P 20 -18.041 8.643 1.104 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.378 7.395 1.506 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -19.031 9.512 1.528 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -19.602 7.512 2.116 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -20.040 8.808 2.120 1.00 0.00 N flip ATOM 0 H HIS P 20 -17.411 7.406 -1.353 1.00 0.00 H new ATOM 0 HA HIS P 20 -17.766 10.355 -1.039 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.027 8.451 0.512 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.507 10.080 0.945 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -19.009 10.585 1.409 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.151 6.684 2.540 1.00 0.00 H new ATOM 0 HE2 HIS P 20 -20.922 9.168 2.484 1.00 0.00 H new ATOM 323 N PHE P 21 -15.122 9.194 -2.612 1.00 0.00 N ATOM 324 CA PHE P 21 -14.160 9.716 -3.662 1.00 0.00 C ATOM 325 C PHE P 21 -14.915 10.635 -4.670 1.00 0.00 C ATOM 326 O PHE P 21 -14.282 11.573 -5.056 1.00 0.00 O ATOM 327 CB PHE P 21 -13.607 8.491 -4.378 1.00 0.00 C ATOM 328 CG PHE P 21 -13.251 8.687 -5.828 1.00 0.00 C ATOM 329 CD1 PHE P 21 -14.113 8.238 -6.796 1.00 0.00 C ATOM 330 CD2 PHE P 21 -12.065 9.266 -6.273 1.00 0.00 C ATOM 331 CE1 PHE P 21 -13.919 8.507 -8.142 1.00 0.00 C ATOM 332 CE2 PHE P 21 -11.783 9.450 -7.634 1.00 0.00 C ATOM 333 CZ PHE P 21 -12.740 9.112 -8.627 1.00 0.00 C ATOM 0 H PHE P 21 -15.121 8.181 -2.490 1.00 0.00 H new ATOM 0 HA PHE P 21 -13.362 10.307 -3.213 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -12.717 8.154 -3.847 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.343 7.690 -4.309 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -14.972 7.655 -6.499 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -11.336 9.585 -5.543 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -14.697 8.245 -8.844 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -10.826 9.854 -7.931 1.00 0.00 H new ATOM 0 HZ PHE P 21 -12.577 9.304 -9.677 1.00 0.00 H new ATOM 343 N LEU P 22 -16.142 10.371 -5.063 1.00 0.00 N ATOM 344 CA LEU P 22 -16.926 11.326 -5.874 1.00 0.00 C ATOM 345 C LEU P 22 -16.945 12.748 -5.302 1.00 0.00 C ATOM 346 O LEU P 22 -17.193 13.728 -6.044 1.00 0.00 O ATOM 347 CB LEU P 22 -18.398 10.873 -6.322 1.00 0.00 C ATOM 348 CG LEU P 22 -18.577 9.394 -6.756 1.00 0.00 C ATOM 349 CD1 LEU P 22 -20.032 9.197 -7.056 1.00 0.00 C ATOM 350 CD2 LEU P 22 -17.780 9.171 -8.006 1.00 0.00 C ATOM 0 H LEU P 22 -16.634 9.505 -4.842 1.00 0.00 H new ATOM 0 HA LEU P 22 -16.350 11.327 -6.800 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -19.079 11.068 -5.494 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -18.711 11.509 -7.150 1.00 0.00 H new ATOM 0 HG LEU P 22 -18.244 8.703 -5.981 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -20.203 8.166 -7.366 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -20.620 9.409 -6.163 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -20.333 9.872 -7.857 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -17.892 8.136 -8.329 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -18.140 9.837 -8.790 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -16.728 9.378 -7.809 1.00 0.00 H new ATOM 362 N GLN P 23 -16.862 12.901 -4.002 1.00 0.00 N ATOM 363 CA GLN P 23 -16.901 14.147 -3.272 1.00 0.00 C ATOM 364 C GLN P 23 -15.473 14.757 -3.039 1.00 0.00 C ATOM 365 O GLN P 23 -15.266 15.921 -2.571 1.00 0.00 O ATOM 366 CB GLN P 23 -17.633 13.899 -1.900 1.00 0.00 C ATOM 367 CG GLN P 23 -18.924 13.089 -2.026 1.00 0.00 C ATOM 368 CD GLN P 23 -19.909 13.572 -3.107 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.193 14.684 -3.338 1.00 0.00 O ATOM 370 NE2 GLN P 23 -20.693 12.674 -3.724 1.00 0.00 N ATOM 0 H GLN P 23 -16.758 12.099 -3.381 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.447 14.878 -3.868 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -16.953 13.379 -1.225 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.862 14.861 -1.442 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.662 12.052 -2.236 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.435 13.101 -1.063 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -20.529 11.676 -3.589 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -21.452 12.989 -4.328 1.00 0.00 H new ATOM 379 N GLY P 24 -14.526 13.906 -3.323 1.00 0.00 N ATOM 380 CA GLY P 24 -13.119 14.293 -3.203 1.00 0.00 C ATOM 381 C GLY P 24 -12.157 13.374 -3.822 1.00 0.00 C ATOM 382 O GLY P 24 -11.827 12.332 -3.236 1.00 0.00 O ATOM 0 H GLY P 24 -14.684 12.948 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -12.992 15.279 -3.649 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.875 14.388 -2.145 1.00 0.00 H new ATOM 386 N ARG P 25 -11.722 13.700 -5.020 1.00 0.00 N ATOM 387 CA ARG P 25 -10.888 12.898 -5.850 1.00 0.00 C ATOM 388 C ARG P 25 -9.482 12.589 -5.294 1.00 0.00 C ATOM 389 O ARG P 25 -8.833 11.591 -5.646 1.00 0.00 O ATOM 390 CB ARG P 25 -10.719 13.570 -7.250 1.00 0.00 C ATOM 391 CG ARG P 25 -12.106 13.866 -7.885 1.00 0.00 C ATOM 392 CD ARG P 25 -12.862 12.562 -8.216 1.00 0.00 C ATOM 393 NE ARG P 25 -14.034 12.903 -9.020 1.00 0.00 N ATOM 394 CZ ARG P 25 -14.367 12.496 -10.234 1.00 0.00 C ATOM 395 NH1 ARG P 25 -13.475 11.891 -10.969 1.00 0.00 N ATOM 396 NH2 ARG P 25 -15.510 12.689 -10.802 1.00 0.00 N ATOM 0 H ARG P 25 -11.964 14.590 -5.456 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.410 11.943 -5.907 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -10.154 14.497 -7.149 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.144 12.916 -7.906 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.701 14.469 -7.199 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -11.974 14.453 -8.794 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -12.214 11.875 -8.761 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -13.164 12.055 -7.300 1.00 0.00 H new ATOM 0 HE ARG P 25 -14.691 13.549 -8.581 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -12.534 11.737 -10.606 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -13.718 11.572 -11.907 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -16.246 13.193 -10.308 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -15.677 12.337 -11.745 1.00 0.00 H new ATOM 410 N TYR P 26 -9.011 13.410 -4.310 1.00 0.00 N ATOM 411 CA TYR P 26 -7.774 13.369 -3.590 1.00 0.00 C ATOM 412 C TYR P 26 -8.008 13.309 -2.094 1.00 0.00 C ATOM 413 O TYR P 26 -8.657 14.162 -1.535 1.00 0.00 O ATOM 414 CB TYR P 26 -6.935 14.630 -3.826 1.00 0.00 C ATOM 415 CG TYR P 26 -6.398 14.812 -5.193 1.00 0.00 C ATOM 416 CD1 TYR P 26 -5.023 14.623 -5.479 1.00 0.00 C ATOM 417 CD2 TYR P 26 -7.282 15.098 -6.272 1.00 0.00 C ATOM 418 CE1 TYR P 26 -4.566 14.707 -6.795 1.00 0.00 C ATOM 419 CE2 TYR P 26 -6.827 15.142 -7.623 1.00 0.00 C ATOM 420 CZ TYR P 26 -5.452 14.933 -7.849 1.00 0.00 C ATOM 421 OH TYR P 26 -5.028 14.938 -9.127 1.00 0.00 O ATOM 0 H TYR P 26 -9.581 14.194 -3.993 1.00 0.00 H new ATOM 0 HA TYR P 26 -7.258 12.480 -3.952 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -7.546 15.499 -3.579 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -6.098 14.620 -3.128 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -4.329 14.414 -4.679 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -8.324 15.287 -6.062 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -3.512 14.595 -7.001 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -7.509 15.328 -8.440 1.00 0.00 H new ATOM 0 HH TYR P 26 -5.787 15.111 -9.723 1.00 0.00 H new ATOM 431 N LEU P 27 -7.504 12.278 -1.434 1.00 0.00 N ATOM 432 CA LEU P 27 -7.495 12.258 -0.029 1.00 0.00 C ATOM 433 C LEU P 27 -6.811 13.375 0.653 1.00 0.00 C ATOM 434 O LEU P 27 -5.764 13.837 0.207 1.00 0.00 O ATOM 435 CB LEU P 27 -6.943 10.951 0.612 1.00 0.00 C ATOM 436 CG LEU P 27 -7.808 9.697 0.725 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.960 8.729 1.439 1.00 0.00 C ATOM 438 CD2 LEU P 27 -9.124 9.842 1.456 1.00 0.00 C ATOM 0 H LEU P 27 -7.100 11.453 -1.876 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.568 12.349 0.138 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -6.052 10.673 0.050 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -6.617 11.205 1.621 1.00 0.00 H new ATOM 0 HG LEU P 27 -8.114 9.406 -0.280 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -7.504 7.793 1.566 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.052 8.547 0.864 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -6.695 9.130 2.417 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -9.642 8.883 1.467 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -8.938 10.165 2.480 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.742 10.582 0.949 1.00 0.00 H new ATOM 450 N THR P 28 -7.455 13.779 1.693 1.00 0.00 N ATOM 451 CA THR P 28 -6.890 14.637 2.772 1.00 0.00 C ATOM 452 C THR P 28 -7.047 13.885 4.116 1.00 0.00 C ATOM 453 O THR P 28 -7.803 12.900 4.188 1.00 0.00 O ATOM 454 CB THR P 28 -7.649 15.965 2.813 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.946 15.773 3.235 1.00 0.00 O ATOM 456 CG2 THR P 28 -7.541 16.681 1.456 1.00 0.00 C ATOM 0 H THR P 28 -8.431 13.531 1.857 1.00 0.00 H new ATOM 0 HA THR P 28 -5.836 14.846 2.588 1.00 0.00 H new ATOM 0 HB THR P 28 -7.191 16.626 3.549 1.00 0.00 H new ATOM 0 HG1 THR P 28 -9.414 16.634 3.256 1.00 0.00 H new ATOM 0 HG21 THR P 28 -8.085 17.625 1.498 1.00 0.00 H new ATOM 0 HG22 THR P 28 -6.493 16.876 1.230 1.00 0.00 H new ATOM 0 HG23 THR P 28 -7.969 16.050 0.677 1.00 0.00 H new ATOM 464 N ALA P 29 -6.377 14.325 5.217 1.00 0.00 N ATOM 465 CA ALA P 29 -6.610 13.684 6.507 1.00 0.00 C ATOM 466 C ALA P 29 -8.118 13.610 6.936 1.00 0.00 C ATOM 467 O ALA P 29 -8.593 12.519 7.344 1.00 0.00 O ATOM 468 CB ALA P 29 -5.609 14.256 7.485 1.00 0.00 C ATOM 0 H ALA P 29 -5.702 15.090 5.224 1.00 0.00 H new ATOM 0 HA ALA P 29 -6.417 12.612 6.457 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.754 13.798 8.464 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.598 14.049 7.134 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.752 15.334 7.564 1.00 0.00 H new ATOM 474 N PRO P 30 -8.980 14.597 6.784 1.00 0.00 N ATOM 475 CA PRO P 30 -10.419 14.463 7.057 1.00 0.00 C ATOM 476 C PRO P 30 -11.264 13.498 6.138 1.00 0.00 C ATOM 477 O PRO P 30 -12.010 12.720 6.715 1.00 0.00 O ATOM 478 CB PRO P 30 -11.048 15.823 7.149 1.00 0.00 C ATOM 479 CG PRO P 30 -9.878 16.759 6.774 1.00 0.00 C ATOM 480 CD PRO P 30 -8.619 15.956 6.775 1.00 0.00 C ATOM 0 HA PRO P 30 -10.451 13.941 8.014 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.888 15.929 6.463 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -11.427 16.028 8.150 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -10.045 17.202 5.792 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -9.805 17.581 7.486 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -8.018 16.186 5.896 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -8.012 16.197 7.648 1.00 0.00 H new ATOM 488 N ARG P 31 -11.046 13.516 4.805 1.00 0.00 N ATOM 489 CA ARG P 31 -11.634 12.636 3.827 1.00 0.00 C ATOM 490 C ARG P 31 -11.353 11.221 4.257 1.00 0.00 C ATOM 491 O ARG P 31 -12.213 10.435 4.556 1.00 0.00 O ATOM 492 CB ARG P 31 -10.929 12.756 2.453 1.00 0.00 C ATOM 493 CG ARG P 31 -11.384 13.902 1.541 1.00 0.00 C ATOM 494 CD ARG P 31 -12.201 15.097 2.209 1.00 0.00 C ATOM 495 NE ARG P 31 -12.519 16.208 1.315 1.00 0.00 N ATOM 496 CZ ARG P 31 -13.466 16.312 0.378 1.00 0.00 C ATOM 497 NH1 ARG P 31 -14.315 15.320 0.199 1.00 0.00 N ATOM 498 NH2 ARG P 31 -13.532 17.345 -0.467 1.00 0.00 N ATOM 0 H ARG P 31 -10.414 14.194 4.379 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.691 12.890 3.749 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.859 12.866 2.629 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -11.069 11.818 1.916 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.499 14.325 1.066 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.999 13.476 0.748 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -13.132 14.699 2.613 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -11.627 15.482 3.052 1.00 0.00 H new ATOM 0 HE ARG P 31 -11.927 17.031 1.423 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -14.247 14.480 0.774 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -15.041 15.392 -0.514 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -12.842 18.094 -0.411 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -14.272 17.384 -1.168 1.00 0.00 H new ATOM 512 N LEU P 32 -10.109 10.900 4.427 1.00 0.00 N ATOM 513 CA LEU P 32 -9.551 9.659 4.863 1.00 0.00 C ATOM 514 C LEU P 32 -10.233 9.198 6.163 1.00 0.00 C ATOM 515 O LEU P 32 -10.829 8.163 6.241 1.00 0.00 O ATOM 516 CB LEU P 32 -7.981 9.926 5.063 1.00 0.00 C ATOM 517 CG LEU P 32 -7.081 8.699 5.306 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.696 9.256 5.552 1.00 0.00 C ATOM 519 CD2 LEU P 32 -7.507 7.859 6.435 1.00 0.00 C ATOM 0 H LEU P 32 -9.375 11.583 4.241 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.708 8.859 4.140 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.612 10.445 4.179 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.859 10.606 5.906 1.00 0.00 H new ATOM 0 HG LEU P 32 -7.128 8.036 4.442 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -5.001 8.436 5.733 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -5.371 9.821 4.679 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.717 9.912 6.422 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -6.823 7.017 6.540 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -7.499 8.450 7.351 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -8.515 7.487 6.252 1.00 0.00 H new ATOM 531 N ALA P 33 -10.245 10.094 7.174 1.00 0.00 N ATOM 532 CA ALA P 33 -10.796 9.843 8.570 1.00 0.00 C ATOM 533 C ALA P 33 -12.268 9.347 8.503 1.00 0.00 C ATOM 534 O ALA P 33 -12.589 8.278 9.011 1.00 0.00 O ATOM 535 CB ALA P 33 -10.695 11.119 9.387 1.00 0.00 C ATOM 0 H ALA P 33 -9.870 11.036 7.065 1.00 0.00 H new ATOM 0 HA ALA P 33 -10.206 9.062 9.051 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -11.089 10.942 10.388 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -9.651 11.425 9.457 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -11.272 11.907 8.904 1.00 0.00 H new ATOM 541 N ASP P 34 -13.065 10.126 7.735 1.00 0.00 N ATOM 542 CA ASP P 34 -14.429 9.851 7.543 1.00 0.00 C ATOM 543 C ASP P 34 -14.670 8.526 6.796 1.00 0.00 C ATOM 544 O ASP P 34 -15.529 7.682 7.262 1.00 0.00 O ATOM 545 CB ASP P 34 -15.116 11.043 6.941 1.00 0.00 C ATOM 546 CG ASP P 34 -16.564 11.155 7.496 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.742 11.457 8.695 1.00 0.00 O ATOM 548 OD2 ASP P 34 -17.456 10.853 6.727 1.00 0.00 O ATOM 0 H ASP P 34 -12.737 10.959 7.246 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.892 9.683 8.515 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -14.558 11.950 7.171 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -15.139 10.950 5.855 1.00 0.00 H new ATOM 553 N LEU P 35 -13.875 8.284 5.758 1.00 0.00 N ATOM 554 CA LEU P 35 -13.949 6.939 5.171 1.00 0.00 C ATOM 555 C LEU P 35 -13.438 5.770 6.083 1.00 0.00 C ATOM 556 O LEU P 35 -14.059 4.696 6.192 1.00 0.00 O ATOM 557 CB LEU P 35 -13.213 6.887 3.769 1.00 0.00 C ATOM 558 CG LEU P 35 -14.111 6.713 2.561 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.583 7.069 2.714 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.423 7.438 1.412 1.00 0.00 C ATOM 0 H LEU P 35 -13.220 8.938 5.329 1.00 0.00 H new ATOM 0 HA LEU P 35 -15.018 6.765 5.049 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.642 7.807 3.645 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.495 6.067 3.786 1.00 0.00 H new ATOM 0 HG LEU P 35 -14.211 5.644 2.375 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -16.100 6.894 1.770 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -16.028 6.449 3.492 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.677 8.119 2.990 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.028 7.346 0.510 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.306 8.492 1.665 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.442 6.996 1.238 1.00 0.00 H new ATOM 572 N SER P 36 -12.369 6.000 6.832 1.00 0.00 N ATOM 573 CA SER P 36 -11.938 5.025 7.903 1.00 0.00 C ATOM 574 C SER P 36 -13.004 4.731 8.978 1.00 0.00 C ATOM 575 O SER P 36 -12.989 3.593 9.395 1.00 0.00 O ATOM 576 CB SER P 36 -10.613 5.456 8.499 1.00 0.00 C ATOM 577 OG SER P 36 -10.203 4.718 9.577 1.00 0.00 O ATOM 0 H SER P 36 -11.776 6.825 6.745 1.00 0.00 H new ATOM 0 HA SER P 36 -11.805 4.064 7.407 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.847 5.400 7.725 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.688 6.501 8.799 1.00 0.00 H new ATOM 0 HG SER P 36 -10.417 3.773 9.427 1.00 0.00 H new ATOM 583 N ALA P 37 -13.886 5.650 9.203 1.00 0.00 N ATOM 584 CA ALA P 37 -15.043 5.510 10.144 1.00 0.00 C ATOM 585 C ALA P 37 -16.128 4.564 9.444 1.00 0.00 C ATOM 586 O ALA P 37 -16.505 3.460 9.935 1.00 0.00 O ATOM 587 CB ALA P 37 -15.617 6.861 10.622 1.00 0.00 C ATOM 0 H ALA P 37 -13.856 6.560 8.743 1.00 0.00 H new ATOM 0 HA ALA P 37 -14.703 5.047 11.071 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -16.452 6.682 11.300 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -14.841 7.423 11.142 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.965 7.433 9.762 1.00 0.00 H new ATOM 593 N LYS P 38 -16.450 4.934 8.208 1.00 0.00 N ATOM 594 CA LYS P 38 -17.598 4.434 7.402 1.00 0.00 C ATOM 595 C LYS P 38 -17.358 3.105 6.649 1.00 0.00 C ATOM 596 O LYS P 38 -18.181 2.250 6.653 1.00 0.00 O ATOM 597 CB LYS P 38 -17.977 5.467 6.350 1.00 0.00 C ATOM 598 CG LYS P 38 -18.501 6.823 6.808 1.00 0.00 C ATOM 599 CD LYS P 38 -19.400 7.552 5.742 1.00 0.00 C ATOM 600 CE LYS P 38 -20.740 6.789 5.737 1.00 0.00 C ATOM 601 NZ LYS P 38 -21.756 7.294 4.744 1.00 0.00 N ATOM 0 H LYS P 38 -15.899 5.626 7.700 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.381 4.255 8.139 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.098 5.645 5.730 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.735 5.020 5.707 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.077 6.689 7.724 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -17.655 7.464 7.055 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.547 8.600 6.004 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -18.934 7.532 4.757 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -20.542 5.738 5.529 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -21.174 6.840 6.736 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -22.555 7.724 5.253 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -21.315 8.006 4.127 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -22.101 6.501 4.166 1.00 0.00 H new ATOM 615 N LEU P 39 -16.202 2.846 6.078 1.00 0.00 N ATOM 616 CA LEU P 39 -15.811 1.524 5.529 1.00 0.00 C ATOM 617 C LEU P 39 -15.289 0.534 6.590 1.00 0.00 C ATOM 618 O LEU P 39 -15.095 -0.674 6.297 1.00 0.00 O ATOM 619 CB LEU P 39 -14.577 1.724 4.608 1.00 0.00 C ATOM 620 CG LEU P 39 -14.669 2.638 3.364 1.00 0.00 C ATOM 621 CD1 LEU P 39 -15.508 3.871 3.421 1.00 0.00 C ATOM 622 CD2 LEU P 39 -13.289 3.205 3.240 1.00 0.00 C ATOM 0 H LEU P 39 -15.475 3.553 5.970 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.709 1.134 5.049 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.769 2.108 5.231 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -14.271 0.737 4.261 1.00 0.00 H new ATOM 0 HG LEU P 39 -15.099 2.009 2.585 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -15.457 4.390 2.464 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -16.542 3.598 3.631 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -15.138 4.526 4.210 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -13.246 3.873 2.380 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -13.041 3.761 4.144 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -12.573 2.394 3.105 1.00 0.00 H new ATOM 634 N ALA P 40 -15.015 1.088 7.777 1.00 0.00 N ATOM 635 CA ALA P 40 -14.574 0.457 8.993 1.00 0.00 C ATOM 636 C ALA P 40 -13.253 -0.288 8.881 1.00 0.00 C ATOM 637 O ALA P 40 -13.229 -1.520 8.914 1.00 0.00 O ATOM 638 CB ALA P 40 -15.699 -0.364 9.505 1.00 0.00 C ATOM 0 H ALA P 40 -15.112 2.095 7.906 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.325 1.227 9.723 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.398 -0.858 10.429 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.558 0.278 9.700 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.968 -1.116 8.763 1.00 0.00 H new ATOM 644 N LEU P 41 -12.172 0.447 8.818 1.00 0.00 N ATOM 645 CA LEU P 41 -10.813 -0.125 8.621 1.00 0.00 C ATOM 646 C LEU P 41 -9.790 0.953 8.886 1.00 0.00 C ATOM 647 O LEU P 41 -10.094 2.169 8.895 1.00 0.00 O ATOM 648 CB LEU P 41 -10.739 -0.875 7.229 1.00 0.00 C ATOM 649 CG LEU P 41 -11.156 -0.189 5.918 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.723 1.264 5.680 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.588 -0.901 4.679 1.00 0.00 C ATOM 0 H LEU P 41 -12.182 1.464 8.899 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.575 -0.910 9.339 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -9.707 -1.201 7.100 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -11.348 -1.774 7.322 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.238 -0.233 6.045 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.096 1.601 4.713 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.131 1.899 6.467 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.635 1.326 5.691 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -10.911 -0.378 3.779 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.499 -0.902 4.727 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -10.951 -1.929 4.652 1.00 0.00 H new ATOM 663 N GLY P 42 -8.552 0.580 8.900 1.00 0.00 N ATOM 664 CA GLY P 42 -7.401 1.423 9.231 1.00 0.00 C ATOM 665 C GLY P 42 -7.131 2.543 8.204 1.00 0.00 C ATOM 666 O GLY P 42 -7.309 2.329 7.026 1.00 0.00 O ATOM 0 H GLY P 42 -8.278 -0.375 8.670 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.562 1.873 10.211 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.514 0.795 9.311 1.00 0.00 H new ATOM 670 N THR P 43 -6.651 3.734 8.675 1.00 0.00 N ATOM 671 CA THR P 43 -6.364 4.894 7.821 1.00 0.00 C ATOM 672 C THR P 43 -5.472 4.655 6.613 1.00 0.00 C ATOM 673 O THR P 43 -5.677 5.332 5.584 1.00 0.00 O ATOM 674 CB THR P 43 -5.599 5.971 8.617 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.631 5.460 9.375 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.473 6.785 9.627 1.00 0.00 C ATOM 0 H THR P 43 -6.457 3.900 9.662 1.00 0.00 H new ATOM 0 HA THR P 43 -7.361 5.173 7.480 1.00 0.00 H new ATOM 0 HB THR P 43 -5.225 6.612 7.819 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.177 6.183 9.856 1.00 0.00 H new ATOM 0 HG21 THR P 43 -5.850 7.518 10.140 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.268 7.299 9.088 1.00 0.00 H new ATOM 0 HG23 THR P 43 -6.911 6.106 10.359 1.00 0.00 H new ATOM 684 N ALA P 44 -4.584 3.691 6.715 1.00 0.00 N ATOM 685 CA ALA P 44 -3.687 3.343 5.690 1.00 0.00 C ATOM 686 C ALA P 44 -4.379 2.684 4.403 1.00 0.00 C ATOM 687 O ALA P 44 -3.985 3.050 3.294 1.00 0.00 O ATOM 688 CB ALA P 44 -2.602 2.486 6.258 1.00 0.00 C ATOM 0 H ALA P 44 -4.481 3.120 7.554 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.256 4.267 5.306 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.903 2.213 5.468 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -2.073 3.037 7.036 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.038 1.583 6.685 1.00 0.00 H new ATOM 694 N GLN P 45 -5.353 1.851 4.713 1.00 0.00 N ATOM 695 CA GLN P 45 -6.137 1.271 3.622 1.00 0.00 C ATOM 696 C GLN P 45 -6.855 2.217 2.718 1.00 0.00 C ATOM 697 O GLN P 45 -6.969 1.894 1.521 1.00 0.00 O ATOM 698 CB GLN P 45 -7.104 0.280 4.275 1.00 0.00 C ATOM 699 CG GLN P 45 -6.451 -1.026 4.702 1.00 0.00 C ATOM 700 CD GLN P 45 -5.268 -0.969 5.669 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.091 -1.077 5.271 1.00 0.00 O ATOM 702 NE2 GLN P 45 -5.523 -0.846 6.957 1.00 0.00 N ATOM 0 H GLN P 45 -5.617 1.567 5.656 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.434 0.805 2.932 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.557 0.751 5.147 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.911 0.060 3.576 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.221 -1.648 5.157 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.118 -1.540 3.800 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.486 -0.758 7.280 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -4.757 -0.839 7.630 1.00 0.00 H new ATOM 711 N VAL P 46 -7.297 3.406 3.211 1.00 0.00 N ATOM 712 CA VAL P 46 -8.132 4.324 2.389 1.00 0.00 C ATOM 713 C VAL P 46 -7.154 5.055 1.422 1.00 0.00 C ATOM 714 O VAL P 46 -7.359 5.196 0.212 1.00 0.00 O ATOM 715 CB VAL P 46 -8.862 5.460 3.245 1.00 0.00 C ATOM 716 CG1 VAL P 46 -10.065 6.061 2.616 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.348 4.880 4.654 1.00 0.00 C ATOM 0 H VAL P 46 -7.095 3.745 4.151 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.903 3.731 1.897 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.100 6.234 3.335 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.482 6.819 3.279 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.788 6.522 1.668 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.809 5.285 2.439 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.842 5.669 5.221 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.047 4.060 4.488 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.487 4.516 5.214 1.00 0.00 H new ATOM 727 N LYS P 47 -6.005 5.588 1.933 1.00 0.00 N ATOM 728 CA LYS P 47 -4.866 6.052 1.245 1.00 0.00 C ATOM 729 C LYS P 47 -4.350 4.997 0.174 1.00 0.00 C ATOM 730 O LYS P 47 -4.267 5.331 -0.986 1.00 0.00 O ATOM 731 CB LYS P 47 -3.779 6.272 2.333 1.00 0.00 C ATOM 732 CG LYS P 47 -3.956 7.586 2.967 1.00 0.00 C ATOM 733 CD LYS P 47 -3.015 8.119 4.107 1.00 0.00 C ATOM 734 CE LYS P 47 -2.839 7.248 5.368 1.00 0.00 C ATOM 735 NZ LYS P 47 -2.154 8.100 6.434 1.00 0.00 N ATOM 0 H LYS P 47 -5.891 5.693 2.941 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.097 6.964 0.694 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.842 5.486 3.085 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.787 6.206 1.885 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -3.920 8.324 2.165 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.969 7.602 3.369 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -2.028 8.284 3.675 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -3.392 9.092 4.423 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.806 6.894 5.725 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.240 6.366 5.142 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -2.023 7.536 7.298 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -1.228 8.417 6.083 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -2.745 8.929 6.648 1.00 0.00 H new ATOM 749 N ILE P 48 -4.176 3.756 0.611 1.00 0.00 N ATOM 750 CA ILE P 48 -3.650 2.692 -0.206 1.00 0.00 C ATOM 751 C ILE P 48 -4.625 2.527 -1.379 1.00 0.00 C ATOM 752 O ILE P 48 -4.222 2.445 -2.545 1.00 0.00 O ATOM 753 CB ILE P 48 -3.361 1.325 0.530 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.015 1.476 1.253 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.109 0.168 -0.496 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.808 0.265 2.174 1.00 0.00 C ATOM 0 H ILE P 48 -4.403 3.465 1.562 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.651 2.979 -0.534 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.210 1.101 1.176 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -1.203 1.542 0.529 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.000 2.398 1.834 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.913 -0.759 0.042 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -3.989 0.043 -1.126 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.249 0.415 -1.119 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.854 0.361 2.693 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.616 0.221 2.904 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.807 -0.648 1.579 1.00 0.00 H new ATOM 768 N TRP P 49 -5.886 2.466 -1.095 1.00 0.00 N ATOM 769 CA TRP P 49 -6.936 2.331 -2.146 1.00 0.00 C ATOM 770 C TRP P 49 -6.981 3.446 -3.099 1.00 0.00 C ATOM 771 O TRP P 49 -6.921 3.137 -4.328 1.00 0.00 O ATOM 772 CB TRP P 49 -8.295 2.181 -1.486 1.00 0.00 C ATOM 773 CG TRP P 49 -9.452 2.106 -2.525 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.707 1.078 -3.284 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.371 3.089 -3.052 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.804 1.198 -4.073 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.273 2.514 -4.042 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.480 4.479 -2.912 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.293 3.270 -4.637 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.281 5.332 -3.713 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.208 4.700 -4.534 1.00 0.00 C ATOM 0 H TRP P 49 -6.252 2.505 -0.144 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.674 1.445 -2.724 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.301 1.280 -0.873 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.466 3.023 -0.816 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.088 0.193 -3.285 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.225 0.439 -4.610 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.903 4.941 -2.125 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.113 2.794 -5.154 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.177 6.407 -3.687 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -12.888 5.306 -5.115 1.00 0.00 H new ATOM 792 N PHE P 50 -6.868 4.703 -2.671 1.00 0.00 N ATOM 793 CA PHE P 50 -6.798 5.857 -3.569 1.00 0.00 C ATOM 794 C PHE P 50 -5.475 5.928 -4.467 1.00 0.00 C ATOM 795 O PHE P 50 -5.397 6.171 -5.698 1.00 0.00 O ATOM 796 CB PHE P 50 -6.925 7.078 -2.637 1.00 0.00 C ATOM 797 CG PHE P 50 -8.278 7.820 -2.466 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.455 9.062 -3.063 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.219 7.316 -1.587 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.624 9.818 -2.873 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.322 8.079 -1.316 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.567 9.369 -1.939 1.00 0.00 C ATOM 0 H PHE P 50 -6.822 4.952 -1.683 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.590 5.802 -4.316 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.611 6.755 -1.644 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.198 7.815 -2.977 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -7.671 9.458 -3.692 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -9.087 6.348 -1.127 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -9.792 10.725 -3.434 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -11.045 7.705 -0.606 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.439 9.957 -1.692 1.00 0.00 H new ATOM 812 N LYS P 51 -4.434 5.409 -3.823 1.00 0.00 N ATOM 813 CA LYS P 51 -3.083 5.316 -4.473 1.00 0.00 C ATOM 814 C LYS P 51 -3.103 4.224 -5.548 1.00 0.00 C ATOM 815 O LYS P 51 -2.627 4.463 -6.631 1.00 0.00 O ATOM 816 CB LYS P 51 -2.017 4.921 -3.384 1.00 0.00 C ATOM 817 CG LYS P 51 -1.755 6.195 -2.416 1.00 0.00 C ATOM 818 CD LYS P 51 -0.843 5.892 -1.198 1.00 0.00 C ATOM 819 CE LYS P 51 0.140 4.766 -1.338 1.00 0.00 C ATOM 820 NZ LYS P 51 0.931 4.737 -0.112 1.00 0.00 N ATOM 0 H LYS P 51 -4.473 5.047 -2.870 1.00 0.00 H new ATOM 0 HA LYS P 51 -2.832 6.276 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.372 4.071 -2.801 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -1.087 4.613 -3.862 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.305 6.996 -3.002 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.714 6.565 -2.054 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.286 6.798 -0.960 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -1.483 5.677 -0.342 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.377 3.818 -1.486 1.00 0.00 H new ATOM 0 HE3 LYS P 51 0.780 4.918 -2.207 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.628 3.967 -0.167 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.425 5.645 0.004 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 0.304 4.578 0.702 1.00 0.00 H new