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 20 HIS : no HE2:sc= -0.304 K(o=1.3,f=-7.8!) USER MOD Set 1.2: P 38 LYS NZ :NH3+ -121:sc= 1.59 (180deg=0.456) USER MOD Single : P 10 THR OG1 : rot 180:sc= -0.65 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 :FLIP amide:sc= -0.106 F(o=-3!,f=-0.11) USER MOD Single : P 19 GLN : amide:sc= -0.115 X(o=-0.12,f=-0.11) USER MOD Single : P 23 GLN : amide:sc=-0.00914 K(o=-0.0091,f=-1.5!) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= -0.154 USER MOD Single : P 36 SER OG : rot -17:sc= 1.21 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0.0519 USER MOD Single : P 45 GLN : amide:sc= 0 X(o=0,f=0) 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 -14.035 -6.074 0.844 1.00 0.00 N ATOM 159 CA THR P 10 -15.360 -6.742 0.580 1.00 0.00 C ATOM 160 C THR P 10 -16.219 -5.902 -0.394 1.00 0.00 C ATOM 161 O THR P 10 -16.040 -4.663 -0.516 1.00 0.00 O ATOM 162 CB THR P 10 -16.077 -6.869 1.950 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.339 -5.655 2.533 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.203 -7.672 2.984 1.00 0.00 C ATOM 0 HA THR P 10 -15.211 -7.718 0.118 1.00 0.00 H new ATOM 0 HB THR P 10 -17.011 -7.385 1.725 1.00 0.00 H new ATOM 0 HG1 THR P 10 -16.792 -5.795 3.391 1.00 0.00 H new ATOM 0 HG21 THR P 10 -15.735 -7.742 3.933 1.00 0.00 H new ATOM 0 HG22 THR P 10 -15.013 -8.674 2.599 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.255 -7.156 3.137 1.00 0.00 H new ATOM 172 N SER P 11 -17.285 -6.437 -0.932 1.00 0.00 N ATOM 173 CA SER P 11 -18.257 -5.663 -1.769 1.00 0.00 C ATOM 174 C SER P 11 -18.856 -4.386 -1.169 1.00 0.00 C ATOM 175 O SER P 11 -18.971 -3.344 -1.840 1.00 0.00 O ATOM 176 CB SER P 11 -19.452 -6.559 -2.222 1.00 0.00 C ATOM 177 OG SER P 11 -19.090 -7.785 -2.765 1.00 0.00 O ATOM 0 H SER P 11 -17.532 -7.420 -0.821 1.00 0.00 H new ATOM 0 HA SER P 11 -17.622 -5.341 -2.594 1.00 0.00 H new ATOM 0 HB2 SER P 11 -20.101 -6.735 -1.364 1.00 0.00 H new ATOM 0 HB3 SER P 11 -20.039 -6.011 -2.959 1.00 0.00 H new ATOM 0 HG SER P 11 -19.896 -8.281 -3.019 1.00 0.00 H new ATOM 183 N SER P 12 -19.138 -4.446 0.154 1.00 0.00 N ATOM 184 CA SER P 12 -19.532 -3.375 1.006 1.00 0.00 C ATOM 185 C SER P 12 -18.486 -2.295 1.265 1.00 0.00 C ATOM 186 O SER P 12 -18.843 -1.113 1.352 1.00 0.00 O ATOM 187 CB SER P 12 -19.866 -3.960 2.375 1.00 0.00 C ATOM 188 OG SER P 12 -21.152 -4.512 2.316 1.00 0.00 O ATOM 0 H SER P 12 -19.082 -5.329 0.662 1.00 0.00 H new ATOM 0 HA SER P 12 -20.361 -2.898 0.483 1.00 0.00 H new ATOM 0 HB2 SER P 12 -19.138 -4.723 2.650 1.00 0.00 H new ATOM 0 HB3 SER P 12 -19.820 -3.185 3.140 1.00 0.00 H new ATOM 0 HG SER P 12 -21.384 -4.895 3.188 1.00 0.00 H new ATOM 194 N GLN P 13 -17.155 -2.608 1.369 1.00 0.00 N ATOM 195 CA GLN P 13 -16.065 -1.664 1.480 1.00 0.00 C ATOM 196 C GLN P 13 -15.815 -0.965 0.119 1.00 0.00 C ATOM 197 O GLN P 13 -15.728 0.273 0.070 1.00 0.00 O ATOM 198 CB GLN P 13 -14.869 -2.389 2.054 1.00 0.00 C ATOM 199 CG GLN P 13 -15.230 -2.802 3.536 1.00 0.00 C ATOM 200 CD GLN P 13 -14.035 -3.207 4.245 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.798 -2.690 5.428 1.00 0.00 O flip ATOM 202 NE2 GLN P 13 -13.185 -3.999 3.721 1.00 0.00 N flip ATOM 0 H GLN P 13 -16.831 -3.575 1.375 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.302 -0.851 2.166 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.632 -3.270 1.457 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -13.988 -1.747 2.039 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.701 -1.965 4.051 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -15.952 -3.619 3.529 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -13.364 -4.404 2.802 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -12.326 -4.228 4.221 1.00 0.00 H new ATOM 211 N ILE P 14 -15.657 -1.733 -0.983 1.00 0.00 N ATOM 212 CA ILE P 14 -15.674 -1.104 -2.300 1.00 0.00 C ATOM 213 C ILE P 14 -16.934 -0.135 -2.347 1.00 0.00 C ATOM 214 O ILE P 14 -16.900 0.936 -2.983 1.00 0.00 O ATOM 215 CB ILE P 14 -15.564 -2.096 -3.452 1.00 0.00 C ATOM 216 CG1 ILE P 14 -14.256 -2.918 -3.338 1.00 0.00 C ATOM 217 CG2 ILE P 14 -15.532 -1.339 -4.807 1.00 0.00 C ATOM 218 CD1 ILE P 14 -14.187 -4.162 -4.212 1.00 0.00 C ATOM 0 H ILE P 14 -15.523 -2.744 -0.980 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.776 -0.505 -2.448 1.00 0.00 H new ATOM 0 HB ILE P 14 -16.428 -2.759 -3.405 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.417 -2.270 -3.591 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -14.125 -3.218 -2.298 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -15.453 -2.057 -5.623 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -16.448 -0.759 -4.921 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -14.673 -0.669 -4.829 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -13.232 -4.663 -4.056 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.999 -4.839 -3.947 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -14.280 -3.876 -5.260 1.00 0.00 H new ATOM 230 N ALA P 15 -18.091 -0.546 -1.741 1.00 0.00 N ATOM 231 CA ALA P 15 -19.334 0.224 -1.798 1.00 0.00 C ATOM 232 C ALA P 15 -19.270 1.575 -0.980 1.00 0.00 C ATOM 233 O ALA P 15 -19.745 2.578 -1.484 1.00 0.00 O ATOM 234 CB ALA P 15 -20.597 -0.472 -1.241 1.00 0.00 C ATOM 0 H ALA P 15 -18.168 -1.413 -1.210 1.00 0.00 H new ATOM 0 HA ALA P 15 -19.420 0.367 -2.875 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -21.453 0.196 -1.337 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.786 -1.387 -1.802 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.444 -0.716 -0.190 1.00 0.00 H new ATOM 240 N GLU P 16 -18.664 1.578 0.249 1.00 0.00 N ATOM 241 CA GLU P 16 -18.424 2.805 0.967 1.00 0.00 C ATOM 242 C GLU P 16 -17.380 3.557 0.257 1.00 0.00 C ATOM 243 O GLU P 16 -17.637 4.749 0.070 1.00 0.00 O ATOM 244 CB GLU P 16 -17.942 2.579 2.413 1.00 0.00 C ATOM 245 CG GLU P 16 -18.821 2.208 3.600 1.00 0.00 C ATOM 246 CD GLU P 16 -20.074 3.052 3.771 1.00 0.00 C ATOM 247 OE1 GLU P 16 -21.026 2.909 2.989 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.118 3.928 4.622 1.00 0.00 O ATOM 0 H GLU P 16 -18.348 0.737 0.732 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.371 3.342 1.014 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.184 1.798 2.352 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.431 3.498 2.700 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -19.117 1.164 3.499 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -18.225 2.284 4.510 1.00 0.00 H new ATOM 255 N LEU P 17 -16.266 2.948 -0.155 1.00 0.00 N ATOM 256 CA LEU P 17 -15.104 3.643 -0.788 1.00 0.00 C ATOM 257 C LEU P 17 -15.592 4.433 -2.006 1.00 0.00 C ATOM 258 O LEU P 17 -15.242 5.634 -2.094 1.00 0.00 O ATOM 259 CB LEU P 17 -13.911 2.646 -1.092 1.00 0.00 C ATOM 260 CG LEU P 17 -13.082 2.417 0.203 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.264 1.188 0.464 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.053 3.551 0.522 1.00 0.00 C ATOM 0 H LEU P 17 -16.127 1.942 -0.064 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.678 4.362 -0.088 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.301 1.697 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -13.274 3.054 -1.877 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.982 2.346 0.814 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.782 1.272 1.438 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.911 0.311 0.454 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.503 1.086 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.519 3.310 1.441 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.341 3.638 -0.299 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.581 4.497 0.646 1.00 0.00 H new ATOM 274 N GLU P 18 -16.394 3.875 -2.950 1.00 0.00 N ATOM 275 CA GLU P 18 -17.012 4.576 -4.013 1.00 0.00 C ATOM 276 C GLU P 18 -17.975 5.655 -3.572 1.00 0.00 C ATOM 277 O GLU P 18 -17.897 6.766 -4.131 1.00 0.00 O ATOM 278 CB GLU P 18 -17.793 3.494 -4.872 1.00 0.00 C ATOM 279 CG GLU P 18 -16.871 2.664 -5.773 1.00 0.00 C ATOM 280 CD GLU P 18 -17.610 2.249 -7.135 1.00 0.00 C ATOM 281 OE1 GLU P 18 -17.865 3.161 -7.978 1.00 0.00 O ATOM 282 OE2 GLU P 18 -17.878 1.061 -7.386 1.00 0.00 O ATOM 0 H GLU P 18 -16.612 2.879 -2.956 1.00 0.00 H new ATOM 0 HA GLU P 18 -16.236 5.095 -4.575 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -18.333 2.826 -4.201 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -18.538 3.997 -5.489 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -15.972 3.236 -6.004 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -16.551 1.767 -5.242 1.00 0.00 H new ATOM 289 N GLN P 19 -18.920 5.292 -2.721 1.00 0.00 N ATOM 290 CA GLN P 19 -19.906 6.278 -2.260 1.00 0.00 C ATOM 291 C GLN P 19 -19.219 7.536 -1.626 1.00 0.00 C ATOM 292 O GLN P 19 -19.700 8.642 -1.995 1.00 0.00 O ATOM 293 CB GLN P 19 -20.846 5.634 -1.252 1.00 0.00 C ATOM 294 CG GLN P 19 -21.907 4.911 -2.043 1.00 0.00 C ATOM 295 CD GLN P 19 -22.995 5.860 -2.528 1.00 0.00 C ATOM 296 OE1 GLN P 19 -23.748 6.476 -1.792 1.00 0.00 O ATOM 297 NE2 GLN P 19 -23.178 5.889 -3.818 1.00 0.00 N ATOM 0 H GLN P 19 -19.032 4.353 -2.340 1.00 0.00 H new ATOM 0 HA GLN P 19 -20.473 6.615 -3.128 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.305 4.941 -0.608 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -21.294 6.388 -0.605 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -21.448 4.416 -2.899 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -22.353 4.132 -1.425 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -22.549 5.374 -4.434 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -23.950 6.427 -4.212 1.00 0.00 H new ATOM 306 N HIS P 20 -18.189 7.495 -0.795 1.00 0.00 N ATOM 307 CA HIS P 20 -17.567 8.681 -0.289 1.00 0.00 C ATOM 308 C HIS P 20 -16.574 9.257 -1.301 1.00 0.00 C ATOM 309 O HIS P 20 -16.403 10.456 -1.320 1.00 0.00 O ATOM 310 CB HIS P 20 -17.119 8.392 1.130 1.00 0.00 C ATOM 311 CG HIS P 20 -18.313 8.106 2.064 1.00 0.00 C ATOM 312 ND1 HIS P 20 -19.339 9.068 2.247 1.00 0.00 N ATOM 313 CD2 HIS P 20 -18.832 6.861 2.384 1.00 0.00 C ATOM 314 CE1 HIS P 20 -20.417 8.469 2.728 1.00 0.00 C ATOM 315 NE2 HIS P 20 -20.125 7.145 2.911 1.00 0.00 N ATOM 0 H HIS P 20 -17.769 6.628 -0.459 1.00 0.00 H new ATOM 0 HA HIS P 20 -18.241 9.531 -0.185 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.445 7.536 1.130 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.554 9.242 1.513 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -19.259 10.064 2.041 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -18.363 5.896 2.262 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -21.364 8.944 2.940 1.00 0.00 H new ATOM 323 N PHE P 21 -15.973 8.451 -2.201 1.00 0.00 N ATOM 324 CA PHE P 21 -15.318 9.015 -3.409 1.00 0.00 C ATOM 325 C PHE P 21 -16.183 10.012 -4.209 1.00 0.00 C ATOM 326 O PHE P 21 -15.610 10.922 -4.743 1.00 0.00 O ATOM 327 CB PHE P 21 -14.801 7.856 -4.348 1.00 0.00 C ATOM 328 CG PHE P 21 -14.702 8.198 -5.827 1.00 0.00 C ATOM 329 CD1 PHE P 21 -15.851 8.113 -6.561 1.00 0.00 C ATOM 330 CD2 PHE P 21 -13.525 8.512 -6.509 1.00 0.00 C ATOM 331 CE1 PHE P 21 -15.812 8.356 -7.969 1.00 0.00 C ATOM 332 CE2 PHE P 21 -13.478 8.789 -7.935 1.00 0.00 C ATOM 333 CZ PHE P 21 -14.644 8.629 -8.650 1.00 0.00 C ATOM 0 H PHE P 21 -15.925 7.435 -2.123 1.00 0.00 H new ATOM 0 HA PHE P 21 -14.477 9.599 -3.035 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -13.817 7.543 -4.000 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -15.465 6.999 -4.236 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -16.785 7.863 -6.079 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -12.603 8.551 -5.949 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -16.738 8.324 -8.524 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -12.565 9.108 -8.415 1.00 0.00 H new ATOM 0 HZ PHE P 21 -14.644 8.716 -9.727 1.00 0.00 H new ATOM 343 N LEU P 22 -17.451 9.723 -4.411 1.00 0.00 N ATOM 344 CA LEU P 22 -18.408 10.653 -5.124 1.00 0.00 C ATOM 345 C LEU P 22 -18.273 12.082 -4.617 1.00 0.00 C ATOM 346 O LEU P 22 -18.361 13.052 -5.379 1.00 0.00 O ATOM 347 CB LEU P 22 -19.920 10.204 -5.070 1.00 0.00 C ATOM 348 CG LEU P 22 -20.152 8.799 -5.601 1.00 0.00 C ATOM 349 CD1 LEU P 22 -21.548 8.487 -5.181 1.00 0.00 C ATOM 350 CD2 LEU P 22 -20.021 8.685 -7.124 1.00 0.00 C ATOM 0 H LEU P 22 -17.881 8.851 -4.102 1.00 0.00 H new ATOM 0 HA LEU P 22 -18.112 10.604 -6.172 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -20.270 10.257 -4.039 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -20.521 10.907 -5.648 1.00 0.00 H new ATOM 0 HG LEU P 22 -19.402 8.111 -5.212 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -21.814 7.486 -5.519 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -21.620 8.534 -4.094 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -22.231 9.213 -5.622 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -20.200 7.654 -7.428 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -20.753 9.337 -7.602 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -19.017 8.984 -7.426 1.00 0.00 H new ATOM 362 N GLN P 23 -18.036 12.193 -3.323 1.00 0.00 N ATOM 363 CA GLN P 23 -17.789 13.461 -2.619 1.00 0.00 C ATOM 364 C GLN P 23 -16.366 14.110 -2.640 1.00 0.00 C ATOM 365 O GLN P 23 -16.261 15.313 -2.333 1.00 0.00 O ATOM 366 CB GLN P 23 -18.058 13.289 -1.100 1.00 0.00 C ATOM 367 CG GLN P 23 -19.247 12.287 -0.891 1.00 0.00 C ATOM 368 CD GLN P 23 -20.515 12.921 -1.466 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.652 14.135 -1.400 1.00 0.00 O ATOM 370 NE2 GLN P 23 -21.425 12.130 -2.053 1.00 0.00 N ATOM 0 H GLN P 23 -18.007 11.383 -2.703 1.00 0.00 H new ATOM 0 HA GLN P 23 -18.453 14.112 -3.187 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -17.163 12.918 -0.601 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -18.297 14.253 -0.650 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -19.037 11.340 -1.388 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.378 12.069 0.169 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -21.277 11.121 -2.089 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -22.265 12.537 -2.463 1.00 0.00 H new ATOM 379 N GLY P 24 -15.324 13.300 -2.943 1.00 0.00 N ATOM 380 CA GLY P 24 -13.969 13.743 -2.865 1.00 0.00 C ATOM 381 C GLY P 24 -13.106 12.679 -3.493 1.00 0.00 C ATOM 382 O GLY P 24 -12.793 11.667 -2.849 1.00 0.00 O ATOM 0 H GLY P 24 -15.430 12.331 -3.244 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -13.846 14.693 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -13.679 13.908 -1.827 1.00 0.00 H new ATOM 386 N ARG P 25 -12.774 12.899 -4.771 1.00 0.00 N ATOM 387 CA ARG P 25 -12.278 11.816 -5.674 1.00 0.00 C ATOM 388 C ARG P 25 -10.902 11.278 -5.418 1.00 0.00 C ATOM 389 O ARG P 25 -10.601 10.223 -5.961 1.00 0.00 O ATOM 390 CB ARG P 25 -12.478 12.117 -7.129 1.00 0.00 C ATOM 391 CG ARG P 25 -13.891 12.661 -7.397 1.00 0.00 C ATOM 392 CD ARG P 25 -14.152 13.025 -8.826 1.00 0.00 C ATOM 393 NE ARG P 25 -15.595 13.286 -8.928 1.00 0.00 N ATOM 394 CZ ARG P 25 -16.561 12.528 -9.421 1.00 0.00 C ATOM 395 NH1 ARG P 25 -16.245 11.440 -10.021 1.00 0.00 N ATOM 396 NH2 ARG P 25 -17.841 12.797 -9.277 1.00 0.00 N ATOM 0 H ARG P 25 -12.835 13.814 -5.218 1.00 0.00 H new ATOM 0 HA ARG P 25 -12.935 10.994 -5.390 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -11.737 12.846 -7.457 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -12.317 11.212 -7.715 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -14.620 11.913 -7.086 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -14.052 13.541 -6.775 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -13.576 13.904 -9.115 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -13.855 12.216 -9.494 1.00 0.00 H new ATOM 0 HE ARG P 25 -15.898 14.189 -8.563 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -15.265 11.173 -10.111 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -16.974 10.841 -10.408 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -18.133 13.628 -8.762 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -18.541 12.175 -9.680 1.00 0.00 H new ATOM 410 N TYR P 26 -10.065 11.931 -4.599 1.00 0.00 N ATOM 411 CA TYR P 26 -8.825 11.484 -3.988 1.00 0.00 C ATOM 412 C TYR P 26 -8.716 12.146 -2.588 1.00 0.00 C ATOM 413 O TYR P 26 -9.378 13.109 -2.262 1.00 0.00 O ATOM 414 CB TYR P 26 -7.680 11.763 -5.052 1.00 0.00 C ATOM 415 CG TYR P 26 -7.197 13.185 -5.118 1.00 0.00 C ATOM 416 CD1 TYR P 26 -5.787 13.453 -5.007 1.00 0.00 C ATOM 417 CD2 TYR P 26 -8.064 14.210 -5.482 1.00 0.00 C ATOM 418 CE1 TYR P 26 -5.318 14.779 -5.131 1.00 0.00 C ATOM 419 CE2 TYR P 26 -7.526 15.506 -5.675 1.00 0.00 C ATOM 420 CZ TYR P 26 -6.193 15.799 -5.571 1.00 0.00 C ATOM 421 OH TYR P 26 -5.795 17.083 -5.814 1.00 0.00 O ATOM 0 H TYR P 26 -10.273 12.891 -4.324 1.00 0.00 H new ATOM 0 HA TYR P 26 -8.752 10.419 -3.767 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -6.831 11.118 -4.825 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -8.045 11.474 -6.038 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -5.092 12.645 -4.830 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -9.119 14.023 -5.614 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -4.292 15.014 -4.890 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -8.206 16.309 -5.918 1.00 0.00 H new ATOM 0 HH TYR P 26 -6.564 17.614 -6.109 1.00 0.00 H new ATOM 431 N LEU P 27 -7.871 11.579 -1.741 1.00 0.00 N ATOM 432 CA LEU P 27 -7.891 11.890 -0.265 1.00 0.00 C ATOM 433 C LEU P 27 -7.072 13.091 0.162 1.00 0.00 C ATOM 434 O LEU P 27 -6.424 13.808 -0.564 1.00 0.00 O ATOM 435 CB LEU P 27 -7.413 10.634 0.475 1.00 0.00 C ATOM 436 CG LEU P 27 -8.294 9.370 0.335 1.00 0.00 C ATOM 437 CD1 LEU P 27 -7.802 8.205 1.136 1.00 0.00 C ATOM 438 CD2 LEU P 27 -9.783 9.641 0.747 1.00 0.00 C ATOM 0 H LEU P 27 -7.158 10.904 -2.017 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.915 12.165 -0.012 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -6.411 10.391 0.122 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -7.328 10.875 1.535 1.00 0.00 H new ATOM 0 HG LEU P 27 -8.233 9.118 -0.724 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -8.468 7.355 0.989 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.797 7.938 0.810 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -7.782 8.472 2.193 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -10.364 8.726 0.633 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -9.819 9.967 1.787 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -10.201 10.419 0.108 1.00 0.00 H new ATOM 450 N THR P 28 -7.333 13.378 1.485 1.00 0.00 N ATOM 451 CA THR P 28 -6.682 14.297 2.373 1.00 0.00 C ATOM 452 C THR P 28 -6.834 13.707 3.799 1.00 0.00 C ATOM 453 O THR P 28 -7.792 12.907 3.971 1.00 0.00 O ATOM 454 CB THR P 28 -7.279 15.705 2.335 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.713 15.696 2.402 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.929 16.483 1.114 1.00 0.00 C ATOM 0 H THR P 28 -8.093 12.897 1.965 1.00 0.00 H new ATOM 0 HA THR P 28 -5.641 14.408 2.069 1.00 0.00 H new ATOM 0 HB THR P 28 -6.841 16.179 3.213 1.00 0.00 H new ATOM 0 HG1 THR P 28 -9.047 16.617 2.376 1.00 0.00 H new ATOM 0 HG21 THR P 28 -7.391 17.469 1.166 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.846 16.593 1.050 1.00 0.00 H new ATOM 0 HG23 THR P 28 -7.293 15.958 0.231 1.00 0.00 H new ATOM 464 N ALA P 29 -6.091 14.089 4.867 1.00 0.00 N ATOM 465 CA ALA P 29 -6.202 13.531 6.284 1.00 0.00 C ATOM 466 C ALA P 29 -7.667 13.556 6.803 1.00 0.00 C ATOM 467 O ALA P 29 -8.147 12.486 7.168 1.00 0.00 O ATOM 468 CB ALA P 29 -5.195 14.279 7.185 1.00 0.00 C ATOM 0 H ALA P 29 -5.374 14.810 4.790 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.936 12.474 6.297 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.260 13.893 8.202 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.185 14.129 6.804 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.428 15.344 7.185 1.00 0.00 H new ATOM 474 N PRO P 30 -8.439 14.556 6.618 1.00 0.00 N ATOM 475 CA PRO P 30 -9.894 14.526 6.866 1.00 0.00 C ATOM 476 C PRO P 30 -10.721 13.493 6.147 1.00 0.00 C ATOM 477 O PRO P 30 -11.618 12.829 6.758 1.00 0.00 O ATOM 478 CB PRO P 30 -10.463 15.856 6.590 1.00 0.00 C ATOM 479 CG PRO P 30 -9.386 16.571 5.798 1.00 0.00 C ATOM 480 CD PRO P 30 -8.101 15.971 6.399 1.00 0.00 C ATOM 0 HA PRO P 30 -9.957 14.228 7.912 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.390 15.781 6.022 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -10.696 16.387 7.513 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.467 16.375 4.729 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -9.432 17.652 5.929 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.255 16.079 5.721 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.828 16.465 7.331 1.00 0.00 H new ATOM 488 N ARG P 31 -10.405 13.348 4.871 1.00 0.00 N ATOM 489 CA ARG P 31 -11.089 12.378 4.008 1.00 0.00 C ATOM 490 C ARG P 31 -10.749 10.937 4.272 1.00 0.00 C ATOM 491 O ARG P 31 -11.689 10.169 4.403 1.00 0.00 O ATOM 492 CB ARG P 31 -10.810 12.876 2.616 1.00 0.00 C ATOM 493 CG ARG P 31 -12.079 13.231 1.759 1.00 0.00 C ATOM 494 CD ARG P 31 -12.546 14.705 2.000 1.00 0.00 C ATOM 495 NE ARG P 31 -13.971 14.891 1.965 1.00 0.00 N ATOM 496 CZ ARG P 31 -14.617 15.648 1.094 1.00 0.00 C ATOM 497 NH1 ARG P 31 -13.996 16.557 0.390 1.00 0.00 N ATOM 498 NH2 ARG P 31 -15.899 15.643 0.790 1.00 0.00 N ATOM 0 H ARG P 31 -9.678 13.888 4.401 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.160 12.337 4.205 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -10.180 13.763 2.685 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.235 12.117 2.085 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -11.856 13.088 0.702 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -12.890 12.547 2.009 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -12.172 15.038 2.968 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -12.090 15.346 1.245 1.00 0.00 H new ATOM 0 HE ARG P 31 -14.527 14.401 2.666 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -12.992 16.694 0.506 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -14.515 17.129 -0.276 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -16.531 14.991 1.254 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -16.260 16.292 0.090 1.00 0.00 H new ATOM 512 N LEU P 32 -9.470 10.692 4.383 1.00 0.00 N ATOM 513 CA LEU P 32 -9.022 9.347 4.738 1.00 0.00 C ATOM 514 C LEU P 32 -9.552 8.945 6.143 1.00 0.00 C ATOM 515 O LEU P 32 -9.997 7.793 6.354 1.00 0.00 O ATOM 516 CB LEU P 32 -7.509 9.525 4.648 1.00 0.00 C ATOM 517 CG LEU P 32 -6.539 8.427 5.199 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.960 7.679 3.993 1.00 0.00 C ATOM 519 CD2 LEU P 32 -5.288 8.997 5.846 1.00 0.00 C ATOM 0 H LEU P 32 -8.728 11.377 4.240 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.382 8.533 4.109 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.265 9.669 3.595 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.265 10.455 5.161 1.00 0.00 H new ATOM 0 HG LEU P 32 -7.119 7.840 5.911 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -5.277 6.903 4.340 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -6.770 7.222 3.425 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.420 8.379 3.355 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -4.661 8.182 6.206 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -4.735 9.584 5.113 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -5.570 9.635 6.684 1.00 0.00 H new ATOM 531 N ALA P 33 -9.408 9.811 7.159 1.00 0.00 N ATOM 532 CA ALA P 33 -9.960 9.553 8.517 1.00 0.00 C ATOM 533 C ALA P 33 -11.469 9.243 8.524 1.00 0.00 C ATOM 534 O ALA P 33 -11.810 8.203 9.008 1.00 0.00 O ATOM 535 CB ALA P 33 -9.660 10.701 9.446 1.00 0.00 C ATOM 0 H ALA P 33 -8.915 10.700 7.075 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.458 8.654 8.874 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -10.074 10.489 10.432 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.581 10.832 9.526 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -10.108 11.614 9.053 1.00 0.00 H new ATOM 541 N ASP P 34 -12.271 10.109 7.859 1.00 0.00 N ATOM 542 CA ASP P 34 -13.729 10.052 7.837 1.00 0.00 C ATOM 543 C ASP P 34 -14.166 8.691 7.262 1.00 0.00 C ATOM 544 O ASP P 34 -14.850 7.825 7.918 1.00 0.00 O ATOM 545 CB ASP P 34 -14.341 11.251 7.157 1.00 0.00 C ATOM 546 CG ASP P 34 -15.853 11.373 7.315 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.370 12.141 8.159 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.536 10.686 6.596 1.00 0.00 O ATOM 0 H ASP P 34 -11.898 10.884 7.311 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.118 10.114 8.853 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.874 12.153 7.553 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.103 11.209 6.094 1.00 0.00 H new ATOM 553 N LEU P 35 -13.773 8.263 6.025 1.00 0.00 N ATOM 554 CA LEU P 35 -14.063 6.915 5.507 1.00 0.00 C ATOM 555 C LEU P 35 -13.463 5.726 6.216 1.00 0.00 C ATOM 556 O LEU P 35 -14.015 4.632 6.106 1.00 0.00 O ATOM 557 CB LEU P 35 -13.471 6.893 4.078 1.00 0.00 C ATOM 558 CG LEU P 35 -14.325 6.304 2.879 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.835 6.044 3.096 1.00 0.00 C ATOM 560 CD2 LEU P 35 -14.029 7.173 1.615 1.00 0.00 C ATOM 0 H LEU P 35 -13.251 8.848 5.373 1.00 0.00 H new ATOM 0 HA LEU P 35 -15.140 6.791 5.620 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -13.211 7.919 3.818 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.539 6.329 4.121 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.989 5.274 2.761 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -16.270 5.642 2.181 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.968 5.327 3.906 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -16.332 6.979 3.354 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.603 6.793 0.770 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -14.312 8.207 1.810 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.965 7.126 1.382 1.00 0.00 H new ATOM 572 N SER P 36 -12.281 5.921 6.884 1.00 0.00 N ATOM 573 CA SER P 36 -11.757 4.809 7.693 1.00 0.00 C ATOM 574 C SER P 36 -12.782 4.512 8.819 1.00 0.00 C ATOM 575 O SER P 36 -13.180 3.408 9.119 1.00 0.00 O ATOM 576 CB SER P 36 -10.333 5.084 8.209 1.00 0.00 C ATOM 577 OG SER P 36 -10.208 6.150 9.124 1.00 0.00 O ATOM 0 H SER P 36 -11.722 6.774 6.874 1.00 0.00 H new ATOM 0 HA SER P 36 -11.647 3.916 7.078 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.957 4.177 8.683 1.00 0.00 H new ATOM 0 HB3 SER P 36 -9.689 5.287 7.353 1.00 0.00 H new ATOM 0 HG SER P 36 -11.009 6.713 9.082 1.00 0.00 H new ATOM 583 N ALA P 37 -13.353 5.605 9.384 1.00 0.00 N ATOM 584 CA ALA P 37 -14.374 5.568 10.436 1.00 0.00 C ATOM 585 C ALA P 37 -15.566 4.782 9.934 1.00 0.00 C ATOM 586 O ALA P 37 -16.036 3.842 10.603 1.00 0.00 O ATOM 587 CB ALA P 37 -14.694 6.925 11.071 1.00 0.00 C ATOM 0 H ALA P 37 -13.103 6.554 9.107 1.00 0.00 H new ATOM 0 HA ALA P 37 -13.967 5.037 11.296 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.459 6.797 11.837 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -13.792 7.336 11.524 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.059 7.608 10.304 1.00 0.00 H new ATOM 593 N LYS P 38 -16.062 5.152 8.712 1.00 0.00 N ATOM 594 CA LYS P 38 -17.257 4.553 8.054 1.00 0.00 C ATOM 595 C LYS P 38 -17.033 3.082 7.593 1.00 0.00 C ATOM 596 O LYS P 38 -17.841 2.232 8.000 1.00 0.00 O ATOM 597 CB LYS P 38 -17.662 5.374 6.783 1.00 0.00 C ATOM 598 CG LYS P 38 -18.125 6.758 7.206 1.00 0.00 C ATOM 599 CD LYS P 38 -19.199 7.222 6.237 1.00 0.00 C ATOM 600 CE LYS P 38 -20.537 6.508 6.548 1.00 0.00 C ATOM 601 NZ LYS P 38 -21.384 6.361 5.379 1.00 0.00 N ATOM 0 H LYS P 38 -15.631 5.888 8.152 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.040 4.574 8.812 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -16.815 5.454 6.102 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.458 4.861 6.243 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -18.517 6.732 8.223 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -17.287 7.455 7.205 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.327 8.302 6.313 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -18.893 7.009 5.213 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -20.329 5.523 6.966 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -21.074 7.071 7.311 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -22.293 6.837 5.547 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -20.916 6.790 4.555 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -21.551 5.351 5.196 1.00 0.00 H new ATOM 615 N LEU P 39 -16.018 2.768 6.797 1.00 0.00 N ATOM 616 CA LEU P 39 -15.528 1.423 6.352 1.00 0.00 C ATOM 617 C LEU P 39 -15.048 0.497 7.437 1.00 0.00 C ATOM 618 O LEU P 39 -15.067 -0.730 7.217 1.00 0.00 O ATOM 619 CB LEU P 39 -14.291 1.721 5.421 1.00 0.00 C ATOM 620 CG LEU P 39 -14.460 2.199 3.983 1.00 0.00 C ATOM 621 CD1 LEU P 39 -13.112 2.710 3.586 1.00 0.00 C ATOM 622 CD2 LEU P 39 -14.865 1.059 3.104 1.00 0.00 C ATOM 0 H LEU P 39 -15.444 3.509 6.394 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.371 0.912 5.888 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.686 2.470 5.932 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -13.700 0.806 5.381 1.00 0.00 H new ATOM 0 HG LEU P 39 -15.232 2.963 3.890 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -13.149 3.074 2.559 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -12.822 3.525 4.250 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -12.381 1.904 3.659 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -14.983 1.413 2.080 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -14.098 0.285 3.135 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -15.810 0.646 3.456 1.00 0.00 H new ATOM 634 N ALA P 40 -14.649 1.098 8.502 1.00 0.00 N ATOM 635 CA ALA P 40 -14.302 0.300 9.687 1.00 0.00 C ATOM 636 C ALA P 40 -12.885 -0.337 9.503 1.00 0.00 C ATOM 637 O ALA P 40 -12.606 -1.538 9.703 1.00 0.00 O ATOM 638 CB ALA P 40 -15.413 -0.647 10.170 1.00 0.00 C ATOM 0 H ALA P 40 -14.547 2.108 8.605 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.228 0.973 10.541 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.069 -1.194 11.047 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.299 -0.067 10.429 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.660 -1.352 9.377 1.00 0.00 H new ATOM 644 N LEU P 41 -12.010 0.467 8.967 1.00 0.00 N ATOM 645 CA LEU P 41 -10.701 0.168 8.507 1.00 0.00 C ATOM 646 C LEU P 41 -9.619 1.090 9.125 1.00 0.00 C ATOM 647 O LEU P 41 -9.982 2.076 9.740 1.00 0.00 O ATOM 648 CB LEU P 41 -10.647 0.182 6.959 1.00 0.00 C ATOM 649 CG LEU P 41 -11.239 -0.977 6.146 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.748 -0.856 4.720 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.858 -2.364 6.625 1.00 0.00 C ATOM 0 H LEU P 41 -12.231 1.454 8.832 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.467 -0.840 8.849 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -11.145 1.093 6.629 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -9.598 0.271 6.675 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.320 -0.888 6.255 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.158 -1.671 4.124 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.073 0.097 4.303 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.659 -0.907 4.705 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.327 -3.111 5.985 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.775 -2.478 6.584 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.198 -2.501 7.651 1.00 0.00 H new ATOM 663 N GLY P 42 -8.317 0.842 8.848 1.00 0.00 N ATOM 664 CA GLY P 42 -7.236 1.740 9.144 1.00 0.00 C ATOM 665 C GLY P 42 -7.182 2.849 8.029 1.00 0.00 C ATOM 666 O GLY P 42 -7.644 2.738 6.850 1.00 0.00 O ATOM 0 H GLY P 42 -8.008 -0.020 8.399 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.381 2.196 10.124 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.292 1.196 9.182 1.00 0.00 H new ATOM 670 N THR P 43 -6.600 3.962 8.333 1.00 0.00 N ATOM 671 CA THR P 43 -6.585 5.171 7.420 1.00 0.00 C ATOM 672 C THR P 43 -5.781 4.829 6.197 1.00 0.00 C ATOM 673 O THR P 43 -6.221 5.080 5.105 1.00 0.00 O ATOM 674 CB THR P 43 -6.075 6.484 8.125 1.00 0.00 C ATOM 675 OG1 THR P 43 -5.298 6.156 9.223 1.00 0.00 O ATOM 676 CG2 THR P 43 -7.218 7.297 8.709 1.00 0.00 C ATOM 0 H THR P 43 -6.106 4.109 9.213 1.00 0.00 H new ATOM 0 HA THR P 43 -7.611 5.403 7.134 1.00 0.00 H new ATOM 0 HB THR P 43 -5.536 7.044 7.361 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.982 6.976 9.657 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.821 8.193 9.185 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.905 7.583 7.913 1.00 0.00 H new ATOM 0 HG23 THR P 43 -7.750 6.698 9.449 1.00 0.00 H new ATOM 684 N ALA P 44 -4.741 4.035 6.377 1.00 0.00 N ATOM 685 CA ALA P 44 -3.858 3.682 5.251 1.00 0.00 C ATOM 686 C ALA P 44 -4.605 2.933 4.117 1.00 0.00 C ATOM 687 O ALA P 44 -4.412 3.277 2.951 1.00 0.00 O ATOM 688 CB ALA P 44 -2.664 2.884 5.763 1.00 0.00 C ATOM 0 H ALA P 44 -4.479 3.622 7.272 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.498 4.609 4.805 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -2.014 2.625 4.927 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -2.108 3.484 6.483 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.016 1.972 6.245 1.00 0.00 H new ATOM 694 N GLN P 45 -5.460 2.019 4.459 1.00 0.00 N ATOM 695 CA GLN P 45 -6.290 1.334 3.470 1.00 0.00 C ATOM 696 C GLN P 45 -7.280 2.193 2.635 1.00 0.00 C ATOM 697 O GLN P 45 -7.588 1.840 1.534 1.00 0.00 O ATOM 698 CB GLN P 45 -7.093 0.267 4.229 1.00 0.00 C ATOM 699 CG GLN P 45 -6.411 -1.095 4.425 1.00 0.00 C ATOM 700 CD GLN P 45 -5.174 -1.092 5.378 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.019 -0.918 4.953 1.00 0.00 O ATOM 702 NE2 GLN P 45 -5.382 -1.295 6.646 1.00 0.00 N ATOM 0 H GLN P 45 -5.615 1.716 5.421 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.594 0.950 2.725 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.347 0.666 5.211 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -8.031 0.105 3.699 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.147 -1.798 4.814 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.097 -1.469 3.451 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.331 -1.437 6.991 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -4.596 -1.312 7.296 1.00 0.00 H new ATOM 711 N VAL P 46 -7.683 3.318 3.162 1.00 0.00 N ATOM 712 CA VAL P 46 -8.472 4.258 2.362 1.00 0.00 C ATOM 713 C VAL P 46 -7.580 4.858 1.272 1.00 0.00 C ATOM 714 O VAL P 46 -7.947 4.674 0.138 1.00 0.00 O ATOM 715 CB VAL P 46 -9.160 5.338 3.153 1.00 0.00 C ATOM 716 CG1 VAL P 46 -10.247 6.020 2.341 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.729 4.784 4.508 1.00 0.00 C ATOM 0 H VAL P 46 -7.491 3.615 4.119 1.00 0.00 H new ATOM 0 HA VAL P 46 -9.287 3.684 1.921 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.408 6.090 3.392 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.721 6.794 2.945 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.807 6.472 1.452 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.994 5.284 2.042 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -10.219 5.590 5.054 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.451 3.993 4.303 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.913 4.383 5.109 1.00 0.00 H new ATOM 727 N LYS P 47 -6.469 5.391 1.588 1.00 0.00 N ATOM 728 CA LYS P 47 -5.413 5.850 0.674 1.00 0.00 C ATOM 729 C LYS P 47 -5.050 4.806 -0.313 1.00 0.00 C ATOM 730 O LYS P 47 -5.052 5.041 -1.513 1.00 0.00 O ATOM 731 CB LYS P 47 -4.224 6.276 1.532 1.00 0.00 C ATOM 732 CG LYS P 47 -3.766 7.698 1.242 1.00 0.00 C ATOM 733 CD LYS P 47 -2.910 8.283 2.344 1.00 0.00 C ATOM 734 CE LYS P 47 -2.298 7.378 3.430 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.120 8.088 3.995 1.00 0.00 N ATOM 0 H LYS P 47 -6.218 5.547 2.564 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.763 6.695 0.081 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -4.494 6.194 2.585 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -3.394 5.590 1.361 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -3.203 7.709 0.309 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.640 8.332 1.094 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -2.085 8.810 1.864 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -3.514 9.033 2.855 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.029 7.168 4.211 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.000 6.419 3.006 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -0.683 7.501 4.734 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.428 8.267 3.240 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -1.425 8.993 4.407 1.00 0.00 H new ATOM 749 N ILE P 48 -4.653 3.638 0.158 1.00 0.00 N ATOM 750 CA ILE P 48 -4.198 2.555 -0.749 1.00 0.00 C ATOM 751 C ILE P 48 -5.348 2.095 -1.672 1.00 0.00 C ATOM 752 O ILE P 48 -5.004 1.813 -2.827 1.00 0.00 O ATOM 753 CB ILE P 48 -3.629 1.425 0.083 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.294 1.845 0.742 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.328 0.126 -0.760 1.00 0.00 C ATOM 756 CD1 ILE P 48 -0.975 1.760 -0.036 1.00 0.00 C ATOM 0 H ILE P 48 -4.630 3.399 1.149 1.00 0.00 H new ATOM 0 HA ILE P 48 -3.410 2.922 -1.406 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.395 1.205 0.826 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -2.408 2.879 1.067 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.176 1.240 1.641 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.922 -0.646 -0.106 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.250 -0.233 -1.217 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.603 0.358 -1.540 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.156 2.098 0.599 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -0.797 0.728 -0.339 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.033 2.393 -0.921 1.00 0.00 H new ATOM 768 N TRP P 49 -6.581 2.148 -1.224 1.00 0.00 N ATOM 769 CA TRP P 49 -7.639 1.861 -2.177 1.00 0.00 C ATOM 770 C TRP P 49 -7.588 2.968 -3.287 1.00 0.00 C ATOM 771 O TRP P 49 -7.468 2.660 -4.542 1.00 0.00 O ATOM 772 CB TRP P 49 -9.051 1.812 -1.423 1.00 0.00 C ATOM 773 CG TRP P 49 -10.124 1.626 -2.442 1.00 0.00 C ATOM 774 CD1 TRP P 49 -10.425 0.458 -3.049 1.00 0.00 C ATOM 775 CD2 TRP P 49 -11.058 2.594 -3.083 1.00 0.00 C ATOM 776 NE1 TRP P 49 -11.449 0.644 -3.929 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.951 1.894 -3.960 1.00 0.00 C ATOM 778 CE3 TRP P 49 -11.258 3.980 -2.922 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -13.095 2.449 -4.552 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -12.306 4.555 -3.607 1.00 0.00 C ATOM 781 CH2 TRP P 49 -13.206 3.836 -4.410 1.00 0.00 C ATOM 0 H TRP P 49 -6.870 2.371 -0.272 1.00 0.00 H new ATOM 0 HA TRP P 49 -7.504 0.886 -2.645 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -9.067 0.995 -0.702 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -9.215 2.734 -0.864 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.928 -0.483 -2.865 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.808 -0.106 -4.519 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -10.614 4.569 -2.286 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.830 1.854 -5.074 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -12.444 5.623 -3.521 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.996 4.362 -4.926 1.00 0.00 H new ATOM 792 N PHE P 50 -7.816 4.222 -2.795 1.00 0.00 N ATOM 793 CA PHE P 50 -8.005 5.399 -3.680 1.00 0.00 C ATOM 794 C PHE P 50 -6.876 5.533 -4.675 1.00 0.00 C ATOM 795 O PHE P 50 -7.161 5.752 -5.868 1.00 0.00 O ATOM 796 CB PHE P 50 -8.112 6.710 -2.837 1.00 0.00 C ATOM 797 CG PHE P 50 -9.544 7.018 -2.572 1.00 0.00 C ATOM 798 CD1 PHE P 50 -10.208 7.934 -3.458 1.00 0.00 C ATOM 799 CD2 PHE P 50 -10.100 6.742 -1.364 1.00 0.00 C ATOM 800 CE1 PHE P 50 -11.511 8.480 -3.071 1.00 0.00 C ATOM 801 CE2 PHE P 50 -11.383 7.183 -1.023 1.00 0.00 C ATOM 802 CZ PHE P 50 -12.091 7.985 -1.909 1.00 0.00 C ATOM 0 H PHE P 50 -7.872 4.436 -1.799 1.00 0.00 H new ATOM 0 HA PHE P 50 -8.933 5.243 -4.230 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -7.574 6.594 -1.896 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -7.645 7.537 -3.371 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -9.753 8.216 -4.396 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -9.535 6.166 -0.646 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -12.001 9.237 -3.665 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -11.820 6.902 -0.077 1.00 0.00 H new ATOM 0 HZ PHE P 50 -13.119 8.230 -1.689 1.00 0.00 H new ATOM 812 N LYS P 51 -5.643 5.452 -4.173 1.00 0.00 N ATOM 813 CA LYS P 51 -4.336 5.648 -4.834 1.00 0.00 C ATOM 814 C LYS P 51 -4.177 4.481 -5.878 1.00 0.00 C ATOM 815 O LYS P 51 -4.036 4.886 -7.067 1.00 0.00 O ATOM 816 CB LYS P 51 -3.172 5.818 -3.787 1.00 0.00 C ATOM 817 CG LYS P 51 -1.775 6.179 -4.399 1.00 0.00 C ATOM 818 CD LYS P 51 -0.962 4.925 -4.706 1.00 0.00 C ATOM 819 CE LYS P 51 -0.398 4.277 -3.444 1.00 0.00 C ATOM 820 NZ LYS P 51 0.821 4.963 -2.847 1.00 0.00 N ATOM 0 H LYS P 51 -5.513 5.223 -3.188 1.00 0.00 H new ATOM 0 HA LYS P 51 -4.282 6.587 -5.384 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -3.453 6.597 -3.078 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -3.075 4.891 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.914 6.757 -5.313 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -1.223 6.811 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -1.591 4.206 -5.231 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -0.143 5.181 -5.378 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -1.184 4.248 -2.689 1.00 0.00 H new ATOM 0 HE3 LYS P 51 -0.137 3.244 -3.672 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.127 4.449 -1.996 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.593 4.969 -3.544 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 0.578 5.941 -2.591 1.00 0.00 H new