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 Single : P 10 THR OG1 : rot 180:sc= 0 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= -1.47 F(o=-4.3!,f=-1.5) USER MOD Single : P 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 20 HIS : no HE2:sc= -2.01 K(o=-2,f=-3.7!) 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 59:sc= 1.3 USER MOD Single : P 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= 0.591 K(o=0.59,f=-6.3!) USER MOD Single : P 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0742) USER MOD ----------------------------------------------------------------- ATOM 158 N THR P 10 -12.619 -5.397 1.544 1.00 0.00 N ATOM 159 CA THR P 10 -13.697 -6.142 0.990 1.00 0.00 C ATOM 160 C THR P 10 -14.524 -5.398 -0.054 1.00 0.00 C ATOM 161 O THR P 10 -14.459 -4.175 -0.054 1.00 0.00 O ATOM 162 CB THR P 10 -14.620 -6.698 2.089 1.00 0.00 C ATOM 163 OG1 THR P 10 -15.310 -5.622 2.624 1.00 0.00 O ATOM 164 CG2 THR P 10 -13.987 -7.512 3.197 1.00 0.00 C ATOM 0 HA THR P 10 -13.212 -6.963 0.461 1.00 0.00 H new ATOM 0 HB THR P 10 -15.256 -7.432 1.595 1.00 0.00 H new ATOM 0 HG1 THR P 10 -15.912 -5.938 3.330 1.00 0.00 H new ATOM 0 HG21 THR P 10 -14.758 -7.836 3.896 1.00 0.00 H new ATOM 0 HG22 THR P 10 -13.494 -8.385 2.771 1.00 0.00 H new ATOM 0 HG23 THR P 10 -13.253 -6.902 3.723 1.00 0.00 H new ATOM 172 N SER P 11 -15.411 -6.128 -0.750 1.00 0.00 N ATOM 173 CA SER P 11 -16.445 -5.548 -1.660 1.00 0.00 C ATOM 174 C SER P 11 -17.267 -4.426 -1.051 1.00 0.00 C ATOM 175 O SER P 11 -17.565 -3.468 -1.703 1.00 0.00 O ATOM 176 CB SER P 11 -17.293 -6.709 -2.181 1.00 0.00 C ATOM 177 OG SER P 11 -16.768 -7.442 -3.303 1.00 0.00 O ATOM 0 H SER P 11 -15.441 -7.147 -0.705 1.00 0.00 H new ATOM 0 HA SER P 11 -15.946 -5.043 -2.487 1.00 0.00 H new ATOM 0 HB2 SER P 11 -17.451 -7.410 -1.361 1.00 0.00 H new ATOM 0 HB3 SER P 11 -18.272 -6.317 -2.459 1.00 0.00 H new ATOM 0 HG SER P 11 -17.391 -8.158 -3.547 1.00 0.00 H new ATOM 183 N SER P 12 -17.533 -4.645 0.297 1.00 0.00 N ATOM 184 CA SER P 12 -18.281 -3.682 1.138 1.00 0.00 C ATOM 185 C SER P 12 -17.604 -2.332 1.457 1.00 0.00 C ATOM 186 O SER P 12 -18.204 -1.238 1.462 1.00 0.00 O ATOM 187 CB SER P 12 -18.687 -4.360 2.432 1.00 0.00 C ATOM 188 OG SER P 12 -19.705 -5.284 2.244 1.00 0.00 O ATOM 0 H SER P 12 -17.232 -5.481 0.798 1.00 0.00 H new ATOM 0 HA SER P 12 -19.132 -3.401 0.518 1.00 0.00 H new ATOM 0 HB2 SER P 12 -17.821 -4.860 2.865 1.00 0.00 H new ATOM 0 HB3 SER P 12 -19.011 -3.606 3.149 1.00 0.00 H new ATOM 0 HG SER P 12 -19.934 -5.698 3.102 1.00 0.00 H new ATOM 194 N GLN P 13 -16.262 -2.445 1.721 1.00 0.00 N ATOM 195 CA GLN P 13 -15.324 -1.333 1.911 1.00 0.00 C ATOM 196 C GLN P 13 -15.077 -0.634 0.541 1.00 0.00 C ATOM 197 O GLN P 13 -15.162 0.557 0.446 1.00 0.00 O ATOM 198 CB GLN P 13 -14.074 -1.859 2.641 1.00 0.00 C ATOM 199 CG GLN P 13 -14.505 -2.327 4.036 1.00 0.00 C ATOM 200 CD GLN P 13 -13.353 -2.578 5.002 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.454 -2.097 6.228 1.00 0.00 O flip ATOM 202 NE2 GLN P 13 -12.401 -3.270 4.652 1.00 0.00 N flip ATOM 0 H GLN P 13 -15.807 -3.354 1.806 1.00 0.00 H new ATOM 0 HA GLN P 13 -15.722 -0.549 2.555 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -13.625 -2.682 2.084 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -13.319 -1.076 2.717 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.168 -1.578 4.468 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -15.084 -3.245 3.935 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -12.353 -3.626 3.697 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -11.658 -3.489 5.316 1.00 0.00 H new ATOM 211 N ILE P 14 -14.906 -1.421 -0.504 1.00 0.00 N ATOM 212 CA ILE P 14 -14.827 -0.865 -1.843 1.00 0.00 C ATOM 213 C ILE P 14 -16.114 -0.148 -2.296 1.00 0.00 C ATOM 214 O ILE P 14 -16.131 0.926 -2.916 1.00 0.00 O ATOM 215 CB ILE P 14 -14.362 -1.995 -2.753 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.002 -2.524 -2.323 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.111 -1.387 -4.172 1.00 0.00 C ATOM 218 CD1 ILE P 14 -12.626 -3.888 -2.824 1.00 0.00 C ATOM 0 H ILE P 14 -14.820 -2.436 -0.455 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.105 -0.050 -1.881 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.116 -2.782 -2.726 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -12.241 -1.817 -2.653 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -12.971 -2.540 -1.234 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -13.776 -2.172 -4.850 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.036 -0.951 -4.550 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.346 -0.613 -4.106 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -11.637 -4.153 -2.450 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -13.355 -4.618 -2.472 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -12.613 -3.884 -3.914 1.00 0.00 H new ATOM 230 N ALA P 15 -17.230 -0.595 -1.869 1.00 0.00 N ATOM 231 CA ALA P 15 -18.535 0.090 -1.971 1.00 0.00 C ATOM 232 C ALA P 15 -18.563 1.396 -1.212 1.00 0.00 C ATOM 233 O ALA P 15 -18.863 2.310 -1.902 1.00 0.00 O ATOM 234 CB ALA P 15 -19.699 -0.735 -1.448 1.00 0.00 C ATOM 0 H ALA P 15 -17.303 -1.500 -1.405 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.651 0.256 -3.042 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.624 -0.168 -1.555 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -19.773 -1.661 -2.017 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -19.536 -0.968 -0.396 1.00 0.00 H new ATOM 240 N GLU P 16 -18.188 1.520 0.068 1.00 0.00 N ATOM 241 CA GLU P 16 -18.128 2.814 0.814 1.00 0.00 C ATOM 242 C GLU P 16 -17.148 3.711 0.188 1.00 0.00 C ATOM 243 O GLU P 16 -17.390 4.937 0.006 1.00 0.00 O ATOM 244 CB GLU P 16 -17.573 2.589 2.235 1.00 0.00 C ATOM 245 CG GLU P 16 -18.444 2.124 3.443 1.00 0.00 C ATOM 246 CD GLU P 16 -19.921 2.536 3.449 1.00 0.00 C ATOM 247 OE1 GLU P 16 -20.246 3.673 3.945 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.789 1.730 2.994 1.00 0.00 O ATOM 0 H GLU P 16 -17.911 0.720 0.636 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.138 3.224 0.818 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -16.771 1.858 2.137 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.112 3.530 2.535 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.398 1.036 3.492 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -17.985 2.504 4.355 1.00 0.00 H new ATOM 255 N LEU P 17 -15.957 3.207 -0.118 1.00 0.00 N ATOM 256 CA LEU P 17 -14.785 3.939 -0.716 1.00 0.00 C ATOM 257 C LEU P 17 -15.247 4.561 -2.017 1.00 0.00 C ATOM 258 O LEU P 17 -15.016 5.725 -2.229 1.00 0.00 O ATOM 259 CB LEU P 17 -13.599 2.962 -0.936 1.00 0.00 C ATOM 260 CG LEU P 17 -12.838 2.797 0.387 1.00 0.00 C ATOM 261 CD1 LEU P 17 -11.931 1.579 0.615 1.00 0.00 C ATOM 262 CD2 LEU P 17 -11.850 3.934 0.608 1.00 0.00 C ATOM 0 H LEU P 17 -15.745 2.223 0.044 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.430 4.722 -0.046 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -13.966 1.996 -1.283 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.933 3.346 -1.709 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.702 2.726 1.047 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.482 1.640 1.606 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.522 0.666 0.541 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.145 1.565 -0.140 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.329 3.785 1.554 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.126 3.950 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.387 4.882 0.635 1.00 0.00 H new ATOM 274 N GLU P 18 -15.916 3.825 -2.872 1.00 0.00 N ATOM 275 CA GLU P 18 -16.471 4.379 -4.155 1.00 0.00 C ATOM 276 C GLU P 18 -17.651 5.379 -3.922 1.00 0.00 C ATOM 277 O GLU P 18 -17.680 6.405 -4.537 1.00 0.00 O ATOM 278 CB GLU P 18 -17.009 3.231 -5.068 1.00 0.00 C ATOM 279 CG GLU P 18 -15.929 2.368 -5.799 1.00 0.00 C ATOM 280 CD GLU P 18 -16.547 1.091 -6.453 1.00 0.00 C ATOM 281 OE1 GLU P 18 -15.797 0.289 -7.072 1.00 0.00 O ATOM 282 OE2 GLU P 18 -17.795 1.009 -6.468 1.00 0.00 O ATOM 0 H GLU P 18 -16.107 2.833 -2.732 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.643 4.906 -4.629 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.623 2.568 -4.459 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.664 3.670 -5.821 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -15.443 2.970 -6.567 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.157 2.074 -5.088 1.00 0.00 H new ATOM 289 N GLN P 19 -18.543 5.064 -3.022 1.00 0.00 N ATOM 290 CA GLN P 19 -19.662 5.894 -2.604 1.00 0.00 C ATOM 291 C GLN P 19 -19.263 7.265 -2.188 1.00 0.00 C ATOM 292 O GLN P 19 -19.869 8.278 -2.493 1.00 0.00 O ATOM 293 CB GLN P 19 -20.590 5.136 -1.589 1.00 0.00 C ATOM 294 CG GLN P 19 -21.550 4.143 -2.307 1.00 0.00 C ATOM 295 CD GLN P 19 -22.781 4.831 -2.750 1.00 0.00 C ATOM 296 OE1 GLN P 19 -23.636 5.170 -1.984 1.00 0.00 O ATOM 297 NE2 GLN P 19 -22.806 5.178 -4.011 1.00 0.00 N ATOM 0 H GLN P 19 -18.515 4.172 -2.527 1.00 0.00 H new ATOM 0 HA GLN P 19 -20.278 6.075 -3.485 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -19.975 4.592 -0.872 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -21.175 5.860 -1.022 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -21.046 3.700 -3.166 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.807 3.326 -1.632 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -22.062 4.873 -4.639 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -23.569 5.754 -4.367 1.00 0.00 H new ATOM 306 N HIS P 20 -18.227 7.376 -1.336 1.00 0.00 N ATOM 307 CA HIS P 20 -17.599 8.636 -0.895 1.00 0.00 C ATOM 308 C HIS P 20 -16.697 9.236 -1.946 1.00 0.00 C ATOM 309 O HIS P 20 -16.559 10.455 -2.101 1.00 0.00 O ATOM 310 CB HIS P 20 -16.972 8.451 0.471 1.00 0.00 C ATOM 311 CG HIS P 20 -18.111 8.281 1.556 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.931 9.327 1.933 1.00 0.00 N ATOM 313 CD2 HIS P 20 -18.563 7.165 2.150 1.00 0.00 C ATOM 314 CE1 HIS P 20 -19.911 8.832 2.675 1.00 0.00 C ATOM 315 NE2 HIS P 20 -19.739 7.490 2.814 1.00 0.00 N ATOM 0 H HIS P 20 -17.786 6.556 -0.919 1.00 0.00 H new ATOM 0 HA HIS P 20 -18.370 9.397 -0.772 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.323 7.575 0.469 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.347 9.310 0.716 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -18.804 10.308 1.684 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -18.097 6.191 2.117 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.720 9.405 3.103 1.00 0.00 H new ATOM 323 N PHE P 21 -15.997 8.364 -2.687 1.00 0.00 N ATOM 324 CA PHE P 21 -15.280 8.801 -3.905 1.00 0.00 C ATOM 325 C PHE P 21 -16.294 9.558 -4.767 1.00 0.00 C ATOM 326 O PHE P 21 -15.891 10.496 -5.355 1.00 0.00 O ATOM 327 CB PHE P 21 -14.725 7.656 -4.749 1.00 0.00 C ATOM 328 CG PHE P 21 -14.762 7.854 -6.258 1.00 0.00 C ATOM 329 CD1 PHE P 21 -15.706 7.163 -6.992 1.00 0.00 C ATOM 330 CD2 PHE P 21 -13.899 8.769 -6.905 1.00 0.00 C ATOM 331 CE1 PHE P 21 -15.960 7.583 -8.269 1.00 0.00 C ATOM 332 CE2 PHE P 21 -14.094 9.097 -8.259 1.00 0.00 C ATOM 333 CZ PHE P 21 -15.174 8.566 -8.919 1.00 0.00 C ATOM 0 H PHE P 21 -15.909 7.370 -2.474 1.00 0.00 H new ATOM 0 HA PHE P 21 -14.427 9.401 -3.587 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -13.691 7.481 -4.452 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -15.283 6.751 -4.508 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -16.228 6.317 -6.571 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -13.085 9.219 -6.356 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -16.792 7.148 -8.802 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -13.406 9.755 -8.770 1.00 0.00 H new ATOM 0 HZ PHE P 21 -15.421 8.893 -9.918 1.00 0.00 H new ATOM 343 N LEU P 22 -17.654 9.312 -4.831 1.00 0.00 N ATOM 344 CA LEU P 22 -18.659 10.105 -5.478 1.00 0.00 C ATOM 345 C LEU P 22 -18.668 11.559 -5.009 1.00 0.00 C ATOM 346 O LEU P 22 -19.128 12.468 -5.701 1.00 0.00 O ATOM 347 CB LEU P 22 -20.057 9.554 -5.347 1.00 0.00 C ATOM 348 CG LEU P 22 -20.265 8.079 -5.705 1.00 0.00 C ATOM 349 CD1 LEU P 22 -21.777 7.918 -5.815 1.00 0.00 C ATOM 350 CD2 LEU P 22 -19.713 7.696 -7.079 1.00 0.00 C ATOM 0 H LEU P 22 -18.057 8.487 -4.387 1.00 0.00 H new ATOM 0 HA LEU P 22 -18.371 10.063 -6.528 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -20.383 9.701 -4.317 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -20.716 10.151 -5.978 1.00 0.00 H new ATOM 0 HG LEU P 22 -19.763 7.464 -4.958 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -22.015 6.885 -6.070 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -22.240 8.173 -4.862 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -22.158 8.581 -6.592 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -19.897 6.637 -7.263 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -20.208 8.289 -7.848 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -18.640 7.888 -7.107 1.00 0.00 H new ATOM 362 N GLN P 23 -18.192 11.792 -3.801 1.00 0.00 N ATOM 363 CA GLN P 23 -18.122 13.161 -3.300 1.00 0.00 C ATOM 364 C GLN P 23 -16.752 13.817 -3.582 1.00 0.00 C ATOM 365 O GLN P 23 -16.660 15.025 -3.356 1.00 0.00 O ATOM 366 CB GLN P 23 -18.474 13.080 -1.852 1.00 0.00 C ATOM 367 CG GLN P 23 -19.728 12.305 -1.532 1.00 0.00 C ATOM 368 CD GLN P 23 -21.130 12.800 -2.129 1.00 0.00 C ATOM 369 OE1 GLN P 23 -21.500 14.027 -2.046 1.00 0.00 O ATOM 370 NE2 GLN P 23 -21.917 11.975 -2.727 1.00 0.00 N ATOM 0 H GLN P 23 -17.855 11.075 -3.159 1.00 0.00 H new ATOM 0 HA GLN P 23 -18.821 13.819 -3.815 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -17.640 12.625 -1.318 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -18.585 14.093 -1.466 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -19.573 11.279 -1.867 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.826 12.275 -0.447 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -21.657 10.992 -2.812 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -22.801 12.304 -3.116 1.00 0.00 H new ATOM 379 N GLY P 24 -15.653 13.166 -3.913 1.00 0.00 N ATOM 380 CA GLY P 24 -14.254 13.769 -4.070 1.00 0.00 C ATOM 381 C GLY P 24 -13.411 12.724 -4.828 1.00 0.00 C ATOM 382 O GLY P 24 -13.335 11.563 -4.414 1.00 0.00 O ATOM 0 H GLY P 24 -15.662 12.163 -4.096 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -14.296 14.708 -4.622 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -13.815 13.990 -3.097 1.00 0.00 H new ATOM 386 N ARG P 25 -12.857 13.173 -5.917 1.00 0.00 N ATOM 387 CA ARG P 25 -12.165 12.354 -6.954 1.00 0.00 C ATOM 388 C ARG P 25 -11.044 11.590 -6.347 1.00 0.00 C ATOM 389 O ARG P 25 -10.771 10.510 -6.797 1.00 0.00 O ATOM 390 CB ARG P 25 -11.714 13.238 -8.134 1.00 0.00 C ATOM 391 CG ARG P 25 -12.799 13.776 -9.149 1.00 0.00 C ATOM 392 CD ARG P 25 -13.574 15.072 -8.710 1.00 0.00 C ATOM 393 NE ARG P 25 -14.409 15.707 -9.796 1.00 0.00 N ATOM 394 CZ ARG P 25 -13.949 16.554 -10.718 1.00 0.00 C ATOM 395 NH1 ARG P 25 -12.710 16.981 -10.833 1.00 0.00 N ATOM 396 NH2 ARG P 25 -14.757 17.015 -11.624 1.00 0.00 N ATOM 0 H ARG P 25 -12.858 14.167 -6.147 1.00 0.00 H new ATOM 0 HA ARG P 25 -12.865 11.624 -7.360 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -11.196 14.102 -7.718 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.980 12.672 -8.707 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.309 13.976 -10.102 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -13.527 12.984 -9.325 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -14.223 14.824 -7.870 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -12.853 15.805 -8.350 1.00 0.00 H new ATOM 0 HE ARG P 25 -15.401 15.470 -9.827 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -11.997 16.661 -10.177 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -12.462 17.632 -11.578 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -15.736 16.729 -11.627 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -14.413 17.663 -12.332 1.00 0.00 H new ATOM 410 N TYR P 26 -10.335 12.191 -5.412 1.00 0.00 N ATOM 411 CA TYR P 26 -9.302 11.588 -4.639 1.00 0.00 C ATOM 412 C TYR P 26 -9.392 12.273 -3.222 1.00 0.00 C ATOM 413 O TYR P 26 -10.154 13.213 -3.034 1.00 0.00 O ATOM 414 CB TYR P 26 -7.918 11.641 -5.228 1.00 0.00 C ATOM 415 CG TYR P 26 -7.340 12.949 -5.549 1.00 0.00 C ATOM 416 CD1 TYR P 26 -7.941 14.030 -6.199 1.00 0.00 C ATOM 417 CD2 TYR P 26 -5.980 13.065 -5.110 1.00 0.00 C ATOM 418 CE1 TYR P 26 -7.277 15.231 -6.288 1.00 0.00 C ATOM 419 CE2 TYR P 26 -5.364 14.293 -5.161 1.00 0.00 C ATOM 420 CZ TYR P 26 -6.008 15.370 -5.818 1.00 0.00 C ATOM 421 OH TYR P 26 -5.373 16.598 -5.981 1.00 0.00 O ATOM 0 H TYR P 26 -10.484 13.170 -5.168 1.00 0.00 H new ATOM 0 HA TYR P 26 -9.467 10.511 -4.596 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -7.243 11.143 -4.532 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -7.925 11.049 -6.143 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -8.925 13.923 -6.631 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -5.447 12.200 -4.744 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -7.772 16.079 -6.739 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -4.396 14.435 -4.703 1.00 0.00 H new ATOM 0 HH TYR P 26 -4.472 16.554 -5.597 1.00 0.00 H new ATOM 431 N LEU P 27 -8.460 11.942 -2.367 1.00 0.00 N ATOM 432 CA LEU P 27 -8.547 12.284 -0.997 1.00 0.00 C ATOM 433 C LEU P 27 -7.599 13.341 -0.450 1.00 0.00 C ATOM 434 O LEU P 27 -6.521 13.632 -0.964 1.00 0.00 O ATOM 435 CB LEU P 27 -8.859 11.121 -0.110 1.00 0.00 C ATOM 436 CG LEU P 27 -7.887 9.958 0.152 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.538 10.422 0.715 1.00 0.00 C ATOM 438 CD2 LEU P 27 -8.472 8.923 1.047 1.00 0.00 C ATOM 0 H LEU P 27 -7.618 11.424 -2.617 1.00 0.00 H new ATOM 0 HA LEU P 27 -9.447 12.898 -0.967 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -9.105 11.539 0.866 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -9.771 10.673 -0.504 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.709 9.513 -0.827 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -5.895 9.557 0.879 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.061 11.099 0.006 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -6.697 10.940 1.661 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -7.747 8.124 1.201 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -8.725 9.373 2.007 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.372 8.513 0.589 1.00 0.00 H new ATOM 450 N THR P 28 -8.082 13.949 0.605 1.00 0.00 N ATOM 451 CA THR P 28 -7.461 14.978 1.396 1.00 0.00 C ATOM 452 C THR P 28 -7.618 14.554 2.871 1.00 0.00 C ATOM 453 O THR P 28 -8.360 13.581 3.129 1.00 0.00 O ATOM 454 CB THR P 28 -8.015 16.335 1.148 1.00 0.00 C ATOM 455 OG1 THR P 28 -9.370 16.329 1.526 1.00 0.00 O ATOM 456 CG2 THR P 28 -7.788 16.897 -0.289 1.00 0.00 C ATOM 0 H THR P 28 -9.007 13.712 0.964 1.00 0.00 H new ATOM 0 HA THR P 28 -6.411 15.067 1.118 1.00 0.00 H new ATOM 0 HB THR P 28 -7.453 17.039 1.762 1.00 0.00 H new ATOM 0 HG1 THR P 28 -9.756 17.216 1.372 1.00 0.00 H new ATOM 0 HG21 THR P 28 -8.230 17.891 -0.365 1.00 0.00 H new ATOM 0 HG22 THR P 28 -6.719 16.959 -0.491 1.00 0.00 H new ATOM 0 HG23 THR P 28 -8.257 16.235 -1.017 1.00 0.00 H new ATOM 464 N ALA P 29 -6.838 15.122 3.714 1.00 0.00 N ATOM 465 CA ALA P 29 -6.960 14.762 5.175 1.00 0.00 C ATOM 466 C ALA P 29 -8.407 14.717 5.757 1.00 0.00 C ATOM 467 O ALA P 29 -8.703 13.772 6.490 1.00 0.00 O ATOM 468 CB ALA P 29 -5.900 15.611 6.028 1.00 0.00 C ATOM 0 H ALA P 29 -6.123 15.813 3.486 1.00 0.00 H new ATOM 0 HA ALA P 29 -6.695 13.708 5.265 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.989 15.350 7.083 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.891 15.386 5.683 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -6.098 16.675 5.899 1.00 0.00 H new ATOM 474 N PRO P 30 -9.318 15.723 5.450 1.00 0.00 N ATOM 475 CA PRO P 30 -10.735 15.610 5.691 1.00 0.00 C ATOM 476 C PRO P 30 -11.472 14.517 4.975 1.00 0.00 C ATOM 477 O PRO P 30 -12.143 13.763 5.641 1.00 0.00 O ATOM 478 CB PRO P 30 -11.291 16.999 5.348 1.00 0.00 C ATOM 479 CG PRO P 30 -10.326 17.707 4.526 1.00 0.00 C ATOM 480 CD PRO P 30 -8.997 17.040 4.923 1.00 0.00 C ATOM 0 HA PRO P 30 -10.889 15.306 6.726 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -12.239 16.904 4.818 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -11.491 17.560 6.261 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -10.536 17.591 3.463 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -10.322 18.777 4.736 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -8.335 16.959 4.061 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -8.475 17.637 5.671 1.00 0.00 H new ATOM 488 N ARG P 31 -11.320 14.260 3.662 1.00 0.00 N ATOM 489 CA ARG P 31 -11.880 13.123 2.902 1.00 0.00 C ATOM 490 C ARG P 31 -11.560 11.743 3.501 1.00 0.00 C ATOM 491 O ARG P 31 -12.390 10.844 3.543 1.00 0.00 O ATOM 492 CB ARG P 31 -11.374 13.187 1.423 1.00 0.00 C ATOM 493 CG ARG P 31 -12.299 13.825 0.381 1.00 0.00 C ATOM 494 CD ARG P 31 -12.518 15.318 0.716 1.00 0.00 C ATOM 495 NE ARG P 31 -13.783 15.911 0.355 1.00 0.00 N ATOM 496 CZ ARG P 31 -13.972 16.721 -0.655 1.00 0.00 C ATOM 497 NH1 ARG P 31 -13.107 17.102 -1.567 1.00 0.00 N ATOM 498 NH2 ARG P 31 -15.172 17.107 -0.927 1.00 0.00 N ATOM 0 H ARG P 31 -10.769 14.878 3.066 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.964 13.227 2.952 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -10.431 13.734 1.414 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -11.155 12.170 1.099 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -11.864 13.727 -0.613 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -13.256 13.303 0.363 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -12.384 15.443 1.791 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -11.729 15.890 0.228 1.00 0.00 H new ATOM 0 HE ARG P 31 -14.592 15.681 0.932 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -12.148 16.755 -1.537 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -13.394 17.745 -2.305 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -15.954 16.781 -0.359 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -15.339 17.738 -1.710 1.00 0.00 H new ATOM 512 N LEU P 32 -10.213 11.573 3.820 1.00 0.00 N ATOM 513 CA LEU P 32 -9.631 10.440 4.483 1.00 0.00 C ATOM 514 C LEU P 32 -10.223 10.003 5.830 1.00 0.00 C ATOM 515 O LEU P 32 -10.509 8.847 6.094 1.00 0.00 O ATOM 516 CB LEU P 32 -8.134 10.631 4.474 1.00 0.00 C ATOM 517 CG LEU P 32 -7.063 9.606 4.545 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.708 10.331 4.866 1.00 0.00 C ATOM 519 CD2 LEU P 32 -7.438 8.649 5.686 1.00 0.00 C ATOM 0 H LEU P 32 -9.517 12.283 3.590 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.912 9.557 3.909 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.929 11.187 3.559 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.933 11.304 5.308 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.956 9.056 3.610 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.906 9.595 4.923 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -5.485 11.051 4.078 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.791 10.851 5.820 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -6.676 7.875 5.777 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -7.503 9.205 6.621 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -8.401 8.187 5.471 1.00 0.00 H new ATOM 531 N ALA P 33 -10.450 10.936 6.726 1.00 0.00 N ATOM 532 CA ALA P 33 -11.050 10.643 8.076 1.00 0.00 C ATOM 533 C ALA P 33 -12.576 10.462 7.937 1.00 0.00 C ATOM 534 O ALA P 33 -13.051 9.495 8.555 1.00 0.00 O ATOM 535 CB ALA P 33 -10.709 11.808 8.998 1.00 0.00 C ATOM 0 H ALA P 33 -10.238 11.922 6.574 1.00 0.00 H new ATOM 0 HA ALA P 33 -10.648 9.720 8.494 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -11.131 11.625 9.986 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -9.626 11.904 9.078 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -11.126 12.729 8.590 1.00 0.00 H new ATOM 541 N ASP P 34 -13.317 11.247 7.146 1.00 0.00 N ATOM 542 CA ASP P 34 -14.720 10.983 6.699 1.00 0.00 C ATOM 543 C ASP P 34 -15.000 9.529 6.156 1.00 0.00 C ATOM 544 O ASP P 34 -15.948 8.903 6.603 1.00 0.00 O ATOM 545 CB ASP P 34 -15.247 12.006 5.647 1.00 0.00 C ATOM 546 CG ASP P 34 -16.744 12.202 5.748 1.00 0.00 C ATOM 547 OD1 ASP P 34 -17.241 12.928 6.657 1.00 0.00 O ATOM 548 OD2 ASP P 34 -17.491 11.792 4.820 1.00 0.00 O ATOM 0 H ASP P 34 -12.954 12.125 6.775 1.00 0.00 H new ATOM 0 HA ASP P 34 -15.268 11.099 7.634 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -14.746 12.963 5.789 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.993 11.659 4.645 1.00 0.00 H new ATOM 553 N LEU P 35 -14.137 8.993 5.262 1.00 0.00 N ATOM 554 CA LEU P 35 -14.105 7.549 4.947 1.00 0.00 C ATOM 555 C LEU P 35 -13.726 6.636 6.123 1.00 0.00 C ATOM 556 O LEU P 35 -14.317 5.618 6.198 1.00 0.00 O ATOM 557 CB LEU P 35 -13.363 7.353 3.674 1.00 0.00 C ATOM 558 CG LEU P 35 -14.067 6.657 2.437 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.465 6.111 2.657 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.869 7.472 1.202 1.00 0.00 C ATOM 0 H LEU P 35 -13.451 9.543 4.745 1.00 0.00 H new ATOM 0 HA LEU P 35 -15.122 7.197 4.775 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -13.026 8.335 3.343 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.471 6.771 3.907 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.546 5.711 2.288 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.830 5.662 1.733 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.441 5.356 3.443 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -16.130 6.922 2.953 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.358 6.982 0.360 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -14.301 8.462 1.346 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.803 7.568 0.997 1.00 0.00 H new ATOM 572 N SER P 36 -12.727 6.989 6.925 1.00 0.00 N ATOM 573 CA SER P 36 -12.326 6.151 8.124 1.00 0.00 C ATOM 574 C SER P 36 -13.463 5.782 9.054 1.00 0.00 C ATOM 575 O SER P 36 -13.707 4.619 9.452 1.00 0.00 O ATOM 576 CB SER P 36 -11.374 6.870 9.038 1.00 0.00 C ATOM 577 OG SER P 36 -10.880 6.029 10.111 1.00 0.00 O ATOM 0 H SER P 36 -12.167 7.832 6.797 1.00 0.00 H new ATOM 0 HA SER P 36 -11.900 5.271 7.642 1.00 0.00 H new ATOM 0 HB2 SER P 36 -10.530 7.242 8.456 1.00 0.00 H new ATOM 0 HB3 SER P 36 -11.874 7.739 9.465 1.00 0.00 H new ATOM 0 HG SER P 36 -10.425 5.248 9.732 1.00 0.00 H new ATOM 583 N ALA P 37 -14.338 6.769 9.320 1.00 0.00 N ATOM 584 CA ALA P 37 -15.620 6.686 10.012 1.00 0.00 C ATOM 585 C ALA P 37 -16.671 5.767 9.192 1.00 0.00 C ATOM 586 O ALA P 37 -17.373 4.954 9.816 1.00 0.00 O ATOM 587 CB ALA P 37 -16.099 8.100 10.291 1.00 0.00 C ATOM 0 H ALA P 37 -14.140 7.726 9.027 1.00 0.00 H new ATOM 0 HA ALA P 37 -15.517 6.180 10.972 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -17.058 8.064 10.809 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -15.369 8.615 10.915 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -16.215 8.637 9.350 1.00 0.00 H new ATOM 593 N LYS P 38 -16.792 5.956 7.929 1.00 0.00 N ATOM 594 CA LYS P 38 -17.745 5.226 7.119 1.00 0.00 C ATOM 595 C LYS P 38 -17.304 3.726 6.878 1.00 0.00 C ATOM 596 O LYS P 38 -18.121 2.807 7.061 1.00 0.00 O ATOM 597 CB LYS P 38 -18.053 5.998 5.816 1.00 0.00 C ATOM 598 CG LYS P 38 -18.780 7.308 6.159 1.00 0.00 C ATOM 599 CD LYS P 38 -20.242 7.147 6.691 1.00 0.00 C ATOM 600 CE LYS P 38 -21.229 6.809 5.535 1.00 0.00 C ATOM 601 NZ LYS P 38 -22.646 6.698 5.859 1.00 0.00 N ATOM 0 H LYS P 38 -16.232 6.628 7.405 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.681 5.156 7.673 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.128 6.212 5.280 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.670 5.388 5.156 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -18.196 7.842 6.909 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -18.803 7.935 5.267 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -20.273 6.357 7.442 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -20.556 8.068 7.183 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -21.120 7.575 4.768 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -20.913 5.866 5.090 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -23.182 6.470 4.998 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -22.783 5.944 6.562 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -22.985 7.601 6.249 1.00 0.00 H new ATOM 615 N LEU P 39 -16.022 3.493 6.589 1.00 0.00 N ATOM 616 CA LEU P 39 -15.526 2.191 6.257 1.00 0.00 C ATOM 617 C LEU P 39 -15.087 1.349 7.530 1.00 0.00 C ATOM 618 O LEU P 39 -14.914 0.157 7.387 1.00 0.00 O ATOM 619 CB LEU P 39 -14.145 2.479 5.586 1.00 0.00 C ATOM 620 CG LEU P 39 -14.281 2.737 4.029 1.00 0.00 C ATOM 621 CD1 LEU P 39 -12.988 3.451 3.806 1.00 0.00 C ATOM 622 CD2 LEU P 39 -14.355 1.426 3.355 1.00 0.00 C ATOM 0 H LEU P 39 -15.307 4.221 6.584 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.291 1.662 5.689 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.687 3.348 6.058 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -13.477 1.635 5.756 1.00 0.00 H new ATOM 0 HG LEU P 39 -15.148 3.289 3.666 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -12.897 3.720 2.753 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -12.962 4.355 4.415 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -12.160 2.800 4.087 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -14.449 1.575 2.279 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -13.449 0.857 3.565 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -15.221 0.876 3.723 1.00 0.00 H new ATOM 634 N ALA P 40 -14.901 2.092 8.695 1.00 0.00 N ATOM 635 CA ALA P 40 -14.310 1.543 9.854 1.00 0.00 C ATOM 636 C ALA P 40 -12.906 1.001 9.639 1.00 0.00 C ATOM 637 O ALA P 40 -12.707 -0.183 9.733 1.00 0.00 O ATOM 638 CB ALA P 40 -15.124 0.478 10.551 1.00 0.00 C ATOM 0 H ALA P 40 -15.175 3.070 8.791 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.266 2.417 10.504 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -14.583 0.122 11.428 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.082 0.897 10.861 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.296 -0.354 9.868 1.00 0.00 H new ATOM 644 N LEU P 41 -12.058 1.850 9.057 1.00 0.00 N ATOM 645 CA LEU P 41 -10.702 1.494 8.631 1.00 0.00 C ATOM 646 C LEU P 41 -9.642 2.513 9.075 1.00 0.00 C ATOM 647 O LEU P 41 -10.047 3.666 9.181 1.00 0.00 O ATOM 648 CB LEU P 41 -10.493 1.269 7.108 1.00 0.00 C ATOM 649 CG LEU P 41 -11.148 0.002 6.653 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.893 0.005 5.164 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.695 -1.297 7.256 1.00 0.00 C ATOM 0 H LEU P 41 -12.298 2.823 8.864 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.575 0.536 9.135 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -10.903 2.113 6.553 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -9.426 1.230 6.886 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.189 0.021 6.974 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.333 -0.887 4.718 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.343 0.893 4.720 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.819 0.011 4.979 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.266 -2.118 6.822 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.635 -1.443 7.050 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -10.856 -1.273 8.334 1.00 0.00 H new ATOM 663 N GLY P 42 -8.403 2.058 9.178 1.00 0.00 N ATOM 664 CA GLY P 42 -7.241 2.964 9.395 1.00 0.00 C ATOM 665 C GLY P 42 -7.032 3.985 8.341 1.00 0.00 C ATOM 666 O GLY P 42 -7.551 3.970 7.180 1.00 0.00 O ATOM 0 H GLY P 42 -8.156 1.070 9.117 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.370 3.472 10.350 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.338 2.358 9.476 1.00 0.00 H new ATOM 670 N THR P 43 -6.120 4.918 8.601 1.00 0.00 N ATOM 671 CA THR P 43 -5.999 5.935 7.610 1.00 0.00 C ATOM 672 C THR P 43 -5.234 5.633 6.355 1.00 0.00 C ATOM 673 O THR P 43 -5.567 6.144 5.272 1.00 0.00 O ATOM 674 CB THR P 43 -5.454 7.288 8.301 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.359 7.149 9.170 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.547 8.084 9.093 1.00 0.00 C ATOM 0 H THR P 43 -5.512 4.979 9.418 1.00 0.00 H new ATOM 0 HA THR P 43 -7.015 6.037 7.228 1.00 0.00 H new ATOM 0 HB THR P 43 -5.129 7.834 7.416 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.112 8.027 9.529 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.102 8.979 9.527 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.351 8.371 8.415 1.00 0.00 H new ATOM 0 HG23 THR P 43 -6.949 7.457 9.888 1.00 0.00 H new ATOM 684 N ALA P 44 -4.291 4.760 6.481 1.00 0.00 N ATOM 685 CA ALA P 44 -3.524 4.200 5.398 1.00 0.00 C ATOM 686 C ALA P 44 -4.486 3.506 4.410 1.00 0.00 C ATOM 687 O ALA P 44 -4.164 3.639 3.230 1.00 0.00 O ATOM 688 CB ALA P 44 -2.486 3.183 5.951 1.00 0.00 C ATOM 0 H ALA P 44 -4.013 4.392 7.391 1.00 0.00 H new ATOM 0 HA ALA P 44 -2.983 4.992 4.880 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.911 2.765 5.125 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -1.813 3.690 6.642 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.006 2.380 6.474 1.00 0.00 H new ATOM 694 N GLN P 45 -5.444 2.709 4.886 1.00 0.00 N ATOM 695 CA GLN P 45 -6.289 1.917 4.038 1.00 0.00 C ATOM 696 C GLN P 45 -6.932 2.842 2.954 1.00 0.00 C ATOM 697 O GLN P 45 -6.955 2.503 1.782 1.00 0.00 O ATOM 698 CB GLN P 45 -7.400 1.350 4.955 1.00 0.00 C ATOM 699 CG GLN P 45 -6.838 0.171 5.834 1.00 0.00 C ATOM 700 CD GLN P 45 -5.989 0.404 7.092 1.00 0.00 C ATOM 701 OE1 GLN P 45 -5.296 1.402 7.323 1.00 0.00 O ATOM 702 NE2 GLN P 45 -5.899 -0.479 8.042 1.00 0.00 N ATOM 0 H GLN P 45 -5.644 2.605 5.881 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.736 1.122 3.537 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.787 2.140 5.599 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -8.234 0.995 4.350 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.698 -0.422 6.145 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.243 -0.455 5.169 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.422 -1.353 7.978 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -5.306 -0.298 8.852 1.00 0.00 H new ATOM 711 N VAL P 46 -7.370 4.066 3.257 1.00 0.00 N ATOM 712 CA VAL P 46 -8.148 4.849 2.373 1.00 0.00 C ATOM 713 C VAL P 46 -7.283 5.467 1.281 1.00 0.00 C ATOM 714 O VAL P 46 -7.625 5.357 0.089 1.00 0.00 O ATOM 715 CB VAL P 46 -8.833 5.978 3.115 1.00 0.00 C ATOM 716 CG1 VAL P 46 -10.079 6.406 2.373 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.251 5.435 4.515 1.00 0.00 C ATOM 0 H VAL P 46 -7.175 4.524 4.147 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.889 4.184 1.929 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.160 6.831 3.202 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.564 7.218 2.915 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.808 6.747 1.374 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.764 5.562 2.295 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.749 6.225 5.078 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -9.932 4.594 4.390 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.364 5.107 5.057 1.00 0.00 H new ATOM 727 N LYS P 47 -6.223 6.138 1.669 1.00 0.00 N ATOM 728 CA LYS P 47 -5.127 6.555 0.773 1.00 0.00 C ATOM 729 C LYS P 47 -4.654 5.527 -0.219 1.00 0.00 C ATOM 730 O LYS P 47 -4.742 5.790 -1.439 1.00 0.00 O ATOM 731 CB LYS P 47 -4.014 6.936 1.771 1.00 0.00 C ATOM 732 CG LYS P 47 -4.072 8.385 2.143 1.00 0.00 C ATOM 733 CD LYS P 47 -3.083 8.701 3.298 1.00 0.00 C ATOM 734 CE LYS P 47 -3.086 7.727 4.536 1.00 0.00 C ATOM 735 NZ LYS P 47 -2.071 8.107 5.560 1.00 0.00 N ATOM 0 H LYS P 47 -6.079 6.424 2.637 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.454 7.356 0.110 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -4.107 6.326 2.670 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -3.041 6.712 1.333 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -3.830 8.997 1.274 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -5.086 8.647 2.445 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -2.075 8.718 2.884 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -3.296 9.707 3.659 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -4.076 7.727 4.992 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.892 6.710 4.195 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -2.112 7.437 6.354 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -1.122 8.082 5.134 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -2.270 9.067 5.907 1.00 0.00 H new ATOM 749 N ILE P 48 -4.320 4.336 0.220 1.00 0.00 N ATOM 750 CA ILE P 48 -3.808 3.267 -0.653 1.00 0.00 C ATOM 751 C ILE P 48 -4.875 2.862 -1.728 1.00 0.00 C ATOM 752 O ILE P 48 -4.559 2.627 -2.928 1.00 0.00 O ATOM 753 CB ILE P 48 -3.441 2.023 0.246 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.129 2.359 0.885 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.394 0.700 -0.503 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.701 1.289 1.954 1.00 0.00 C ATOM 0 H ILE P 48 -4.391 4.064 1.200 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.924 3.623 -1.183 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.225 1.857 0.985 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -1.360 2.431 0.116 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.198 3.338 1.360 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -3.135 -0.101 0.189 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.370 0.497 -0.944 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.644 0.755 -1.292 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.744 1.574 2.391 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.456 1.236 2.738 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.605 0.314 1.475 1.00 0.00 H new ATOM 768 N TRP P 49 -6.154 2.798 -1.327 1.00 0.00 N ATOM 769 CA TRP P 49 -7.250 2.441 -2.292 1.00 0.00 C ATOM 770 C TRP P 49 -7.264 3.478 -3.411 1.00 0.00 C ATOM 771 O TRP P 49 -7.179 3.088 -4.552 1.00 0.00 O ATOM 772 CB TRP P 49 -8.665 2.550 -1.607 1.00 0.00 C ATOM 773 CG TRP P 49 -9.732 2.200 -2.675 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.890 1.055 -3.382 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.712 3.059 -3.299 1.00 0.00 C ATOM 776 NE1 TRP P 49 -11.014 1.011 -4.200 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.538 2.279 -4.214 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.860 4.467 -3.243 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.478 2.862 -5.028 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.835 5.073 -4.060 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.639 4.273 -4.899 1.00 0.00 C ATOM 0 H TRP P 49 -6.467 2.980 -0.373 1.00 0.00 H new ATOM 0 HA TRP P 49 -7.067 1.426 -2.645 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.734 1.868 -0.760 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.826 3.556 -1.220 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.192 0.234 -3.315 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.378 0.196 -4.693 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -10.240 5.062 -2.589 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.063 2.284 -5.727 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.966 6.145 -4.044 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.417 4.754 -5.473 1.00 0.00 H new ATOM 792 N PHE P 50 -7.303 4.769 -3.098 1.00 0.00 N ATOM 793 CA PHE P 50 -7.313 5.710 -4.191 1.00 0.00 C ATOM 794 C PHE P 50 -6.023 5.671 -5.034 1.00 0.00 C ATOM 795 O PHE P 50 -6.014 5.757 -6.283 1.00 0.00 O ATOM 796 CB PHE P 50 -7.526 7.121 -3.640 1.00 0.00 C ATOM 797 CG PHE P 50 -8.927 7.581 -3.316 1.00 0.00 C ATOM 798 CD1 PHE P 50 -9.796 8.081 -4.218 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.325 7.497 -1.923 1.00 0.00 C ATOM 800 CE1 PHE P 50 -11.099 8.452 -3.845 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.589 7.979 -1.491 1.00 0.00 C ATOM 802 CZ PHE P 50 -11.437 8.464 -2.456 1.00 0.00 C ATOM 0 H PHE P 50 -7.327 5.162 -2.157 1.00 0.00 H new ATOM 0 HA PHE P 50 -8.130 5.426 -4.854 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.932 7.211 -2.730 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -7.109 7.822 -4.363 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -9.485 8.198 -5.246 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.649 7.061 -1.203 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -11.830 8.723 -4.592 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.871 7.965 -0.449 1.00 0.00 H new ATOM 0 HZ PHE P 50 -12.392 8.868 -2.155 1.00 0.00 H new ATOM 812 N LYS P 51 -4.908 5.515 -4.243 1.00 0.00 N ATOM 813 CA LYS P 51 -3.547 5.644 -4.828 1.00 0.00 C ATOM 814 C LYS P 51 -3.223 4.549 -5.901 1.00 0.00 C ATOM 815 O LYS P 51 -2.710 4.923 -6.982 1.00 0.00 O ATOM 816 CB LYS P 51 -2.564 5.548 -3.667 1.00 0.00 C ATOM 817 CG LYS P 51 -1.052 5.777 -3.948 1.00 0.00 C ATOM 818 CD LYS P 51 -0.230 4.448 -4.096 1.00 0.00 C ATOM 819 CE LYS P 51 0.397 3.858 -2.867 1.00 0.00 C ATOM 820 NZ LYS P 51 1.514 4.765 -2.464 1.00 0.00 N ATOM 0 H LYS P 51 -4.930 5.309 -3.244 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.476 6.595 -5.355 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.873 6.271 -2.912 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -2.672 4.558 -3.224 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -0.946 6.363 -4.861 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -0.626 6.369 -3.138 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.890 3.695 -4.526 1.00 0.00 H new ATOM 0 HD3 LYS P 51 0.564 4.627 -4.821 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.336 3.770 -2.065 1.00 0.00 H new ATOM 0 HE3 LYS P 51 0.770 2.854 -3.069 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 2.101 4.295 -1.745 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 2.098 4.988 -3.296 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 1.122 5.644 -2.070 1.00 0.00 H new