USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 345 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: X 132 CYS SG : rot 151:sc= -0.939! USER MOD Set 1.2: X 135 CYS SG : rot 100:sc= 1.44 USER MOD Set 1.3: X 154 HIS : no HD1:sc= -3.86! C(o=-5.1!,f=-12!) USER MOD Set 1.4: X 157 CYS SG : rot -8:sc= -1.74 USER MOD Set 2.1: X 118 HIS : no HD1:sc= -0.344 K(o=-1.3,f=-10!) USER MOD Set 2.2: X 146 CYS SG : rot -155:sc= 1.85 USER MOD Set 2.3: X 148 ASN : amide:sc= 0.424 K(o=-1.3,f=-8.2!) USER MOD Set 2.4: X 149 CYS SG : rot -50:sc= -1.4! USER MOD Set 2.5: X 165 CYS SG : rot -82:sc= -1.84! USER MOD Single : X 142 GLN : amide:sc= 0.83 K(o=0.83,f=-6.2!) USER MOD Single : X 150 LYS NZ :NH3+ 138:sc= 0.486 (180deg=-0.548!) USER MOD Single : X 152 THR OG1 : rot 180:sc= -0.108 USER MOD Single : X 153 CYS SG : rot -35:sc= -0.0769 USER MOD Single : X 155 SER OG : rot 47:sc= 0.972 USER MOD Single : X 159 SER OG : rot 180:sc= 0 USER MOD Single : X 162 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 152 N HIS X 118 12.604 -7.296 -5.772 1.00 0.00 N ATOM 153 CA HIS X 118 12.133 -7.696 -4.449 1.00 0.00 C ATOM 154 C HIS X 118 11.815 -9.180 -4.523 1.00 0.00 C ATOM 155 O HIS X 118 11.284 -9.633 -5.529 1.00 0.00 O ATOM 156 CB HIS X 118 10.871 -6.945 -4.049 1.00 0.00 C ATOM 157 CG HIS X 118 11.098 -5.527 -3.638 1.00 0.00 C ATOM 158 ND1 HIS X 118 11.938 -5.153 -2.590 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.522 -4.387 -4.115 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.855 -3.796 -2.514 1.00 0.00 C ATOM 161 NE2 HIS X 118 11.021 -3.328 -3.419 1.00 0.00 N ATOM 0 HA HIS X 118 12.900 -7.472 -3.708 1.00 0.00 H new ATOM 0 HB2 HIS X 118 10.174 -6.960 -4.887 1.00 0.00 H new ATOM 0 HB3 HIS X 118 10.393 -7.476 -3.226 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.793 -4.333 -4.910 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.399 -3.187 -1.808 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.790 -2.346 -3.572 1.00 0.00 H new ATOM 169 N ARG X 119 12.148 -9.955 -3.495 1.00 0.00 N ATOM 170 CA ARG X 119 11.838 -11.388 -3.548 1.00 0.00 C ATOM 171 C ARG X 119 10.348 -11.678 -3.576 1.00 0.00 C ATOM 172 O ARG X 119 9.903 -12.542 -4.313 1.00 0.00 O ATOM 173 CB ARG X 119 12.496 -12.223 -2.433 1.00 0.00 C ATOM 174 CG ARG X 119 12.084 -11.924 -0.999 1.00 0.00 C ATOM 175 CD ARG X 119 12.640 -12.966 -0.034 1.00 0.00 C ATOM 176 NE ARG X 119 14.086 -12.957 0.118 1.00 0.00 N ATOM 177 CZ ARG X 119 14.747 -13.802 0.885 1.00 0.00 C ATOM 178 NH1 ARG X 119 14.103 -14.718 1.550 1.00 0.00 N ATOM 179 NH2 ARG X 119 16.042 -13.728 0.985 1.00 0.00 N ATOM 0 H ARG X 119 12.614 -9.637 -2.645 1.00 0.00 H new ATOM 0 HA ARG X 119 12.277 -11.700 -4.496 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.287 -13.274 -2.631 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.576 -12.093 -2.507 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.441 -10.934 -0.714 1.00 0.00 H new ATOM 0 HG3 ARG X 119 10.997 -11.903 -0.928 1.00 0.00 H new ATOM 0 HD2 ARG X 119 12.186 -12.811 0.945 1.00 0.00 H new ATOM 0 HD3 ARG X 119 12.332 -13.955 -0.375 1.00 0.00 H new ATOM 0 HE ARG X 119 14.620 -12.257 -0.398 1.00 0.00 H new ATOM 0 HH11 ARG X 119 13.088 -14.782 1.478 1.00 0.00 H new ATOM 0 HH12 ARG X 119 14.614 -15.372 2.143 1.00 0.00 H new ATOM 0 HH21 ARG X 119 16.553 -13.013 0.468 1.00 0.00 H new ATOM 0 HH22 ARG X 119 16.546 -14.385 1.580 1.00 0.00 H new ATOM 193 N PHE X 120 9.608 -10.974 -2.727 1.00 0.00 N ATOM 194 CA PHE X 120 8.160 -11.149 -2.591 1.00 0.00 C ATOM 195 C PHE X 120 7.813 -12.612 -2.339 1.00 0.00 C ATOM 196 O PHE X 120 7.035 -13.202 -3.071 1.00 0.00 O ATOM 197 CB PHE X 120 7.371 -10.678 -3.819 1.00 0.00 C ATOM 198 CG PHE X 120 7.348 -9.198 -4.026 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.691 -8.383 -3.125 1.00 0.00 C ATOM 200 CD2 PHE X 120 7.913 -8.626 -5.149 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.613 -7.036 -3.326 1.00 0.00 C ATOM 202 CE2 PHE X 120 7.828 -7.265 -5.358 1.00 0.00 C ATOM 203 CZ PHE X 120 7.183 -6.467 -4.445 1.00 0.00 C ATOM 0 H PHE X 120 9.994 -10.261 -2.109 1.00 0.00 H new ATOM 0 HA PHE X 120 7.873 -10.528 -1.743 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.795 -11.147 -4.707 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.344 -11.033 -3.731 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.233 -8.818 -2.249 1.00 0.00 H new ATOM 0 HD2 PHE X 120 8.425 -9.248 -5.868 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.103 -6.413 -2.606 1.00 0.00 H new ATOM 0 HE2 PHE X 120 8.269 -6.826 -6.241 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.123 -5.400 -4.603 1.00 0.00 H new ATOM 213 N VAL X 121 8.393 -13.217 -1.326 1.00 0.00 N ATOM 214 CA VAL X 121 8.076 -14.642 -1.076 1.00 0.00 C ATOM 215 C VAL X 121 6.644 -14.846 -0.569 1.00 0.00 C ATOM 216 O VAL X 121 6.312 -14.516 0.566 1.00 0.00 O ATOM 217 CB VAL X 121 9.115 -15.415 -0.207 1.00 0.00 C ATOM 218 CG1 VAL X 121 10.360 -15.684 -1.030 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.511 -14.654 1.042 1.00 0.00 C ATOM 0 H VAL X 121 9.056 -12.789 -0.680 1.00 0.00 H new ATOM 0 HA VAL X 121 8.150 -15.099 -2.063 1.00 0.00 H new ATOM 0 HB VAL X 121 8.643 -16.346 0.106 1.00 0.00 H new ATOM 0 HG11 VAL X 121 11.087 -16.224 -0.424 1.00 0.00 H new ATOM 0 HG12 VAL X 121 10.097 -16.283 -1.902 1.00 0.00 H new ATOM 0 HG13 VAL X 121 10.792 -14.738 -1.357 1.00 0.00 H new ATOM 0 HG21 VAL X 121 10.236 -15.238 1.609 1.00 0.00 H new ATOM 0 HG22 VAL X 121 9.955 -13.699 0.761 1.00 0.00 H new ATOM 0 HG23 VAL X 121 8.628 -14.477 1.656 1.00 0.00 H new ATOM 229 N GLU X 122 5.791 -15.356 -1.447 1.00 0.00 N ATOM 230 CA GLU X 122 4.388 -15.604 -1.134 1.00 0.00 C ATOM 231 C GLU X 122 4.227 -16.531 0.072 1.00 0.00 C ATOM 232 O GLU X 122 4.879 -17.571 0.178 1.00 0.00 O ATOM 233 CB GLU X 122 3.691 -16.217 -2.365 1.00 0.00 C ATOM 234 CG GLU X 122 2.151 -16.345 -2.263 1.00 0.00 C ATOM 235 CD GLU X 122 1.625 -17.512 -1.420 1.00 0.00 C ATOM 236 OE1 GLU X 122 2.358 -18.506 -1.255 1.00 0.00 O ATOM 237 OE2 GLU X 122 0.397 -17.484 -1.163 1.00 0.00 O ATOM 0 H GLU X 122 6.052 -15.611 -2.400 1.00 0.00 H new ATOM 0 HA GLU X 122 3.926 -14.651 -0.877 1.00 0.00 H new ATOM 0 HB2 GLU X 122 3.931 -15.609 -3.237 1.00 0.00 H new ATOM 0 HB3 GLU X 122 4.110 -17.208 -2.542 1.00 0.00 H new ATOM 0 HG2 GLU X 122 1.757 -15.417 -1.848 1.00 0.00 H new ATOM 0 HG3 GLU X 122 1.747 -16.441 -3.271 1.00 0.00 H new ATOM 244 N LEU X 123 3.367 -16.126 0.991 1.00 0.00 N ATOM 245 CA LEU X 123 3.079 -16.884 2.180 1.00 0.00 C ATOM 246 C LEU X 123 1.675 -17.457 2.011 1.00 0.00 C ATOM 247 O LEU X 123 0.710 -16.696 1.969 1.00 0.00 O ATOM 248 CB LEU X 123 3.130 -15.958 3.391 1.00 0.00 C ATOM 249 CG LEU X 123 2.628 -16.592 4.683 1.00 0.00 C ATOM 250 CD1 LEU X 123 3.462 -17.782 5.104 1.00 0.00 C ATOM 251 CD2 LEU X 123 2.645 -15.561 5.767 1.00 0.00 C ATOM 0 H LEU X 123 2.847 -15.251 0.925 1.00 0.00 H new ATOM 0 HA LEU X 123 3.804 -17.684 2.331 1.00 0.00 H new ATOM 0 HB2 LEU X 123 4.158 -15.626 3.538 1.00 0.00 H new ATOM 0 HB3 LEU X 123 2.535 -15.069 3.180 1.00 0.00 H new ATOM 0 HG LEU X 123 1.615 -16.954 4.507 1.00 0.00 H new ATOM 0 HD11 LEU X 123 3.063 -18.197 6.029 1.00 0.00 H new ATOM 0 HD12 LEU X 123 3.432 -18.542 4.323 1.00 0.00 H new ATOM 0 HD13 LEU X 123 4.493 -17.466 5.263 1.00 0.00 H new ATOM 0 HD21 LEU X 123 2.287 -16.004 6.696 1.00 0.00 H new ATOM 0 HD22 LEU X 123 3.663 -15.197 5.907 1.00 0.00 H new ATOM 0 HD23 LEU X 123 1.997 -14.730 5.489 1.00 0.00 H new ATOM 330 N PRO X 129 -6.992 -15.101 8.293 1.00 0.00 N ATOM 331 CA PRO X 129 -6.632 -13.779 7.773 1.00 0.00 C ATOM 332 C PRO X 129 -5.143 -13.476 7.833 1.00 0.00 C ATOM 333 O PRO X 129 -4.367 -14.179 8.478 1.00 0.00 O ATOM 334 CB PRO X 129 -7.296 -12.836 8.785 1.00 0.00 C ATOM 335 CG PRO X 129 -8.418 -13.583 9.306 1.00 0.00 C ATOM 336 CD PRO X 129 -7.834 -14.968 9.491 1.00 0.00 C ATOM 0 HA PRO X 129 -6.930 -13.692 6.728 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.603 -12.557 9.579 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -7.623 -11.912 8.309 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -8.781 -13.167 10.246 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -9.259 -13.587 8.613 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -7.253 -15.048 10.410 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -8.607 -15.735 9.535 1.00 0.00 H new ATOM 344 N GLY X 130 -4.752 -12.385 7.200 1.00 0.00 N ATOM 345 CA GLY X 130 -3.372 -11.960 7.224 1.00 0.00 C ATOM 346 C GLY X 130 -3.500 -10.477 7.040 1.00 0.00 C ATOM 347 O GLY X 130 -4.561 -10.046 6.631 1.00 0.00 O ATOM 0 H GLY X 130 -5.374 -11.780 6.664 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -2.883 -12.214 8.165 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -2.789 -12.421 6.427 1.00 0.00 H new ATOM 351 N TRP X 131 -2.478 -9.696 7.327 1.00 0.00 N ATOM 352 CA TRP X 131 -2.575 -8.243 7.188 1.00 0.00 C ATOM 353 C TRP X 131 -1.457 -7.657 6.315 1.00 0.00 C ATOM 354 O TRP X 131 -0.293 -7.970 6.523 1.00 0.00 O ATOM 355 CB TRP X 131 -2.578 -7.672 8.605 1.00 0.00 C ATOM 356 CG TRP X 131 -3.839 -8.150 9.318 1.00 0.00 C ATOM 357 CD1 TRP X 131 -3.998 -9.281 10.073 1.00 0.00 C ATOM 358 CD2 TRP X 131 -5.126 -7.509 9.311 1.00 0.00 C ATOM 359 NE1 TRP X 131 -5.291 -9.391 10.511 1.00 0.00 N ATOM 360 CE2 TRP X 131 -6.009 -8.319 10.060 1.00 0.00 C ATOM 361 CE3 TRP X 131 -5.618 -6.334 8.746 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -7.347 -7.987 10.241 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -6.945 -5.995 8.933 1.00 0.00 C ATOM 364 CH2 TRP X 131 -7.801 -6.826 9.674 1.00 0.00 C ATOM 0 H TRP X 131 -1.573 -10.033 7.656 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.491 -7.969 6.664 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.690 -7.998 9.147 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -2.550 -6.583 8.574 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -3.212 -9.989 10.293 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -5.659 -10.151 11.082 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -4.968 -5.694 8.167 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -8.007 -8.624 10.811 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -7.328 -5.081 8.504 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -8.836 -6.544 9.799 1.00 0.00 H new ATOM 375 N CYS X 132 -1.813 -6.839 5.327 1.00 0.00 N ATOM 376 CA CYS X 132 -0.819 -6.217 4.449 1.00 0.00 C ATOM 377 C CYS X 132 -0.164 -5.084 5.217 1.00 0.00 C ATOM 378 O CYS X 132 -0.801 -4.043 5.374 1.00 0.00 O ATOM 379 CB CYS X 132 -1.501 -5.657 3.221 1.00 0.00 C ATOM 380 SG CYS X 132 -0.407 -4.706 2.215 1.00 0.00 S ATOM 0 H CYS X 132 -2.779 -6.591 5.113 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.078 -6.953 4.137 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -1.911 -6.477 2.631 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.341 -5.034 3.528 1.00 0.00 H new ATOM 0 HG CYS X 132 -0.792 -4.770 0.975 1.00 0.00 H new ATOM 385 N ASP X 133 1.095 -5.238 5.624 1.00 0.00 N ATOM 386 CA ASP X 133 1.777 -4.204 6.437 1.00 0.00 C ATOM 387 C ASP X 133 1.589 -2.830 5.817 1.00 0.00 C ATOM 388 O ASP X 133 1.265 -1.858 6.487 1.00 0.00 O ATOM 389 CB ASP X 133 3.269 -4.508 6.520 1.00 0.00 C ATOM 390 CG ASP X 133 3.566 -5.866 7.156 1.00 0.00 C ATOM 391 OD1 ASP X 133 2.707 -6.366 7.905 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.681 -6.389 6.909 1.00 0.00 O ATOM 0 H ASP X 133 1.667 -6.055 5.413 1.00 0.00 H new ATOM 0 HA ASP X 133 1.341 -4.212 7.436 1.00 0.00 H new ATOM 0 HB2 ASP X 133 3.696 -4.481 5.518 1.00 0.00 H new ATOM 0 HB3 ASP X 133 3.762 -3.726 7.098 1.00 0.00 H new ATOM 397 N LEU X 134 1.782 -2.783 4.517 1.00 0.00 N ATOM 398 CA LEU X 134 1.606 -1.577 3.734 1.00 0.00 C ATOM 399 C LEU X 134 0.176 -0.988 3.790 1.00 0.00 C ATOM 400 O LEU X 134 -0.006 0.205 4.017 1.00 0.00 O ATOM 401 CB LEU X 134 1.974 -1.926 2.296 1.00 0.00 C ATOM 402 CG LEU X 134 1.428 -1.031 1.193 1.00 0.00 C ATOM 403 CD1 LEU X 134 1.936 0.385 1.278 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.841 -1.636 -0.100 1.00 0.00 C ATOM 0 H LEU X 134 2.069 -3.592 3.966 1.00 0.00 H new ATOM 0 HA LEU X 134 2.246 -0.800 4.152 1.00 0.00 H new ATOM 0 HB2 LEU X 134 3.061 -1.930 2.219 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.637 -2.944 2.100 1.00 0.00 H new ATOM 0 HG LEU X 134 0.344 -0.969 1.292 1.00 0.00 H new ATOM 0 HD11 LEU X 134 1.511 0.973 0.465 1.00 0.00 H new ATOM 0 HD12 LEU X 134 1.642 0.820 2.233 1.00 0.00 H new ATOM 0 HD13 LEU X 134 3.023 0.387 1.198 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.470 -1.025 -0.923 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.929 -1.686 -0.147 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.428 -2.641 -0.180 1.00 0.00 H new ATOM 416 N CYS X 135 -0.828 -1.817 3.529 1.00 0.00 N ATOM 417 CA CYS X 135 -2.216 -1.347 3.509 1.00 0.00 C ATOM 418 C CYS X 135 -2.937 -1.218 4.856 1.00 0.00 C ATOM 419 O CYS X 135 -3.854 -0.413 5.005 1.00 0.00 O ATOM 420 CB CYS X 135 -3.038 -2.292 2.624 1.00 0.00 C ATOM 421 SG CYS X 135 -2.752 -2.105 0.870 1.00 0.00 S ATOM 0 H CYS X 135 -0.713 -2.811 3.329 1.00 0.00 H new ATOM 0 HA CYS X 135 -2.145 -0.327 3.132 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -2.815 -3.320 2.908 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -4.097 -2.129 2.826 1.00 0.00 H new ATOM 0 HG CYS X 135 -1.940 -3.035 0.461 1.00 0.00 H new ATOM 426 N GLY X 136 -2.567 -2.065 5.799 1.00 0.00 N ATOM 427 CA GLY X 136 -3.205 -2.092 7.107 1.00 0.00 C ATOM 428 C GLY X 136 -4.497 -2.888 7.012 1.00 0.00 C ATOM 429 O GLY X 136 -5.195 -3.118 7.991 1.00 0.00 O ATOM 0 H GLY X 136 -1.821 -2.751 5.683 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.538 -2.543 7.842 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.412 -1.077 7.446 1.00 0.00 H new ATOM 433 N ARG X 137 -4.812 -3.306 5.791 1.00 0.00 N ATOM 434 CA ARG X 137 -6.012 -4.073 5.481 1.00 0.00 C ATOM 435 C ARG X 137 -5.726 -5.560 5.284 1.00 0.00 C ATOM 436 O ARG X 137 -4.651 -5.936 4.824 1.00 0.00 O ATOM 437 CB ARG X 137 -6.596 -3.479 4.209 1.00 0.00 C ATOM 438 CG ARG X 137 -7.050 -2.039 4.413 1.00 0.00 C ATOM 439 CD ARG X 137 -7.441 -1.391 3.121 1.00 0.00 C ATOM 440 NE ARG X 137 -6.293 -1.143 2.247 1.00 0.00 N ATOM 441 CZ ARG X 137 -6.372 -0.573 1.060 1.00 0.00 C ATOM 442 NH1 ARG X 137 -7.529 -0.197 0.587 1.00 0.00 N ATOM 443 NH2 ARG X 137 -5.297 -0.381 0.350 1.00 0.00 N ATOM 0 H ARG X 137 -4.230 -3.118 4.975 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.708 -4.010 6.317 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.850 -3.516 3.415 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.441 -4.083 3.880 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -7.896 -2.018 5.100 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -6.247 -1.467 4.878 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.158 -2.027 2.602 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -7.945 -0.447 3.330 1.00 0.00 H new ATOM 0 HE ARG X 137 -5.372 -1.430 2.578 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -8.376 -0.344 1.136 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -7.586 0.243 -0.331 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -4.389 -0.672 0.711 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -5.364 0.060 -0.567 1.00 0.00 H new ATOM 457 N GLU X 138 -6.696 -6.387 5.636 1.00 0.00 N ATOM 458 CA GLU X 138 -6.595 -7.844 5.508 1.00 0.00 C ATOM 459 C GLU X 138 -6.227 -8.322 4.099 1.00 0.00 C ATOM 460 O GLU X 138 -6.836 -7.892 3.112 1.00 0.00 O ATOM 461 CB GLU X 138 -7.933 -8.479 5.901 1.00 0.00 C ATOM 462 CG GLU X 138 -7.947 -10.008 5.821 1.00 0.00 C ATOM 463 CD GLU X 138 -9.293 -10.604 6.199 1.00 0.00 C ATOM 464 OE1 GLU X 138 -10.232 -9.818 6.446 1.00 0.00 O ATOM 465 OE2 GLU X 138 -9.375 -11.852 6.208 1.00 0.00 O ATOM 0 H GLU X 138 -7.585 -6.071 6.022 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.786 -8.152 6.171 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -8.181 -8.177 6.918 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -8.715 -8.085 5.252 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -7.689 -10.317 4.808 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -7.178 -10.409 6.482 1.00 0.00 H new ATOM 472 N VAL X 139 -5.256 -9.222 3.995 1.00 0.00 N ATOM 473 CA VAL X 139 -4.868 -9.763 2.699 1.00 0.00 C ATOM 474 C VAL X 139 -5.749 -10.947 2.330 1.00 0.00 C ATOM 475 O VAL X 139 -5.510 -12.086 2.699 1.00 0.00 O ATOM 476 CB VAL X 139 -3.363 -10.169 2.633 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.517 -8.960 2.503 1.00 0.00 C ATOM 478 CG2 VAL X 139 -2.916 -10.847 3.885 1.00 0.00 C ATOM 0 H VAL X 139 -4.727 -9.590 4.786 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.011 -8.962 1.973 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.262 -10.839 1.779 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.468 -9.253 2.458 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -2.784 -8.425 1.591 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -2.675 -8.311 3.364 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -1.863 -11.113 3.798 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.052 -10.174 4.732 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.507 -11.750 4.041 1.00 0.00 H new ATOM 488 N LEU X 140 -6.781 -10.650 1.559 1.00 0.00 N ATOM 489 CA LEU X 140 -7.711 -11.674 1.106 1.00 0.00 C ATOM 490 C LEU X 140 -7.035 -12.546 0.053 1.00 0.00 C ATOM 491 O LEU X 140 -7.310 -13.738 -0.064 1.00 0.00 O ATOM 492 CB LEU X 140 -8.983 -11.026 0.554 1.00 0.00 C ATOM 493 CG LEU X 140 -9.831 -10.280 1.597 1.00 0.00 C ATOM 494 CD1 LEU X 140 -11.033 -9.689 0.901 1.00 0.00 C ATOM 495 CD2 LEU X 140 -10.304 -11.200 2.703 1.00 0.00 C ATOM 0 H LEU X 140 -6.997 -9.708 1.233 1.00 0.00 H new ATOM 0 HA LEU X 140 -7.997 -12.305 1.947 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -8.705 -10.327 -0.235 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.597 -11.799 0.093 1.00 0.00 H new ATOM 0 HG LEU X 140 -9.214 -9.504 2.050 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -11.647 -9.155 1.626 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -10.701 -8.997 0.127 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -11.619 -10.488 0.447 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -10.899 -10.633 3.418 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -10.912 -11.998 2.277 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -9.442 -11.632 3.211 1.00 0.00 H new ATOM 507 N ARG X 141 -6.170 -11.928 -0.741 1.00 0.00 N ATOM 508 CA ARG X 141 -5.457 -12.640 -1.804 1.00 0.00 C ATOM 509 C ARG X 141 -4.130 -13.157 -1.243 1.00 0.00 C ATOM 510 O ARG X 141 -3.872 -13.059 -0.054 1.00 0.00 O ATOM 511 CB ARG X 141 -5.197 -11.711 -3.017 1.00 0.00 C ATOM 512 CG ARG X 141 -6.448 -11.298 -3.821 1.00 0.00 C ATOM 513 CD ARG X 141 -7.331 -10.266 -3.109 1.00 0.00 C ATOM 514 NE ARG X 141 -8.520 -9.929 -3.894 1.00 0.00 N ATOM 515 CZ ARG X 141 -8.550 -9.021 -4.855 1.00 0.00 C ATOM 516 NH1 ARG X 141 -7.483 -8.352 -5.181 1.00 0.00 N ATOM 517 NH2 ARG X 141 -9.666 -8.784 -5.492 1.00 0.00 N ATOM 0 H ARG X 141 -5.942 -10.936 -0.672 1.00 0.00 H new ATOM 0 HA ARG X 141 -6.068 -13.474 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -4.702 -10.808 -2.661 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -4.502 -12.210 -3.692 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -6.132 -10.891 -4.782 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -7.043 -12.187 -4.031 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -7.636 -10.657 -2.138 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -6.752 -9.362 -2.921 1.00 0.00 H new ATOM 0 HE ARG X 141 -9.384 -10.429 -3.685 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -6.604 -8.524 -4.693 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -7.525 -7.655 -5.925 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -10.512 -9.299 -5.248 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -9.691 -8.084 -6.234 1.00 0.00 H new ATOM 531 N GLN X 142 -3.289 -13.676 -2.116 1.00 0.00 N ATOM 532 CA GLN X 142 -1.985 -14.190 -1.743 1.00 0.00 C ATOM 533 C GLN X 142 -1.120 -13.050 -1.232 1.00 0.00 C ATOM 534 O GLN X 142 -1.036 -11.988 -1.861 1.00 0.00 O ATOM 535 CB GLN X 142 -1.298 -14.851 -2.945 1.00 0.00 C ATOM 536 CG GLN X 142 -1.953 -16.149 -3.442 1.00 0.00 C ATOM 537 CD GLN X 142 -3.052 -15.944 -4.482 1.00 0.00 C ATOM 538 OE1 GLN X 142 -3.745 -14.935 -4.510 1.00 0.00 O ATOM 539 NE2 GLN X 142 -3.207 -16.915 -5.344 1.00 0.00 N ATOM 0 H GLN X 142 -3.493 -13.754 -3.112 1.00 0.00 H new ATOM 0 HA GLN X 142 -2.116 -14.938 -0.961 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -1.275 -14.137 -3.768 1.00 0.00 H new ATOM 0 HB3 GLN X 142 -0.263 -15.064 -2.679 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -1.182 -16.791 -3.868 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -2.373 -16.680 -2.588 1.00 0.00 H new ATOM 0 HE21 GLN X 142 -2.613 -17.742 -5.293 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -3.922 -16.845 -6.068 1.00 0.00 H new ATOM 548 N ALA X 143 -0.485 -13.258 -0.093 1.00 0.00 N ATOM 549 CA ALA X 143 0.377 -12.240 0.475 1.00 0.00 C ATOM 550 C ALA X 143 1.816 -12.471 0.063 1.00 0.00 C ATOM 551 O ALA X 143 2.357 -13.549 0.219 1.00 0.00 O ATOM 552 CB ALA X 143 0.252 -12.224 1.913 1.00 0.00 C ATOM 0 H ALA X 143 -0.550 -14.117 0.453 1.00 0.00 H new ATOM 0 HA ALA X 143 0.067 -11.268 0.092 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.905 -11.455 2.326 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.781 -12.008 2.186 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.538 -13.196 2.314 1.00 0.00 H new ATOM 558 N LEU X 144 2.416 -11.431 -0.469 1.00 0.00 N ATOM 559 CA LEU X 144 3.793 -11.446 -0.955 1.00 0.00 C ATOM 560 C LEU X 144 4.753 -10.763 0.012 1.00 0.00 C ATOM 561 O LEU X 144 4.632 -9.578 0.274 1.00 0.00 O ATOM 562 CB LEU X 144 3.803 -10.737 -2.301 1.00 0.00 C ATOM 563 CG LEU X 144 3.170 -11.512 -3.468 1.00 0.00 C ATOM 564 CD1 LEU X 144 3.186 -10.628 -4.688 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.906 -12.770 -3.822 1.00 0.00 C ATOM 0 H LEU X 144 1.957 -10.527 -0.582 1.00 0.00 H new ATOM 0 HA LEU X 144 4.135 -12.477 -1.047 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.280 -9.787 -2.194 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.836 -10.505 -2.561 1.00 0.00 H new ATOM 0 HG LEU X 144 2.164 -11.790 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU X 144 2.741 -11.160 -5.529 1.00 0.00 H new ATOM 0 HD12 LEU X 144 2.614 -9.722 -4.488 1.00 0.00 H new ATOM 0 HD13 LEU X 144 4.215 -10.362 -4.931 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.403 -13.264 -4.653 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.928 -12.525 -4.111 1.00 0.00 H new ATOM 0 HD23 LEU X 144 3.923 -13.437 -2.960 1.00 0.00 H new ATOM 577 N ARG X 145 5.710 -11.508 0.543 1.00 0.00 N ATOM 578 CA ARG X 145 6.683 -10.952 1.500 1.00 0.00 C ATOM 579 C ARG X 145 8.056 -10.673 0.983 1.00 0.00 C ATOM 580 O ARG X 145 8.835 -11.607 0.862 1.00 0.00 O ATOM 581 CB ARG X 145 6.878 -11.909 2.679 1.00 0.00 C ATOM 582 CG ARG X 145 5.720 -11.984 3.582 1.00 0.00 C ATOM 583 CD ARG X 145 5.944 -12.968 4.715 1.00 0.00 C ATOM 584 NE ARG X 145 4.789 -12.996 5.615 1.00 0.00 N ATOM 585 CZ ARG X 145 4.610 -12.165 6.631 1.00 0.00 C ATOM 586 NH1 ARG X 145 5.494 -11.242 6.907 1.00 0.00 N ATOM 587 NH2 ARG X 145 3.540 -12.259 7.371 1.00 0.00 N ATOM 0 H ARG X 145 5.842 -12.498 0.335 1.00 0.00 H new ATOM 0 HA ARG X 145 6.230 -9.996 1.764 1.00 0.00 H new ATOM 0 HB2 ARG X 145 7.091 -12.906 2.294 1.00 0.00 H new ATOM 0 HB3 ARG X 145 7.752 -11.594 3.250 1.00 0.00 H new ATOM 0 HG2 ARG X 145 5.518 -10.996 3.995 1.00 0.00 H new ATOM 0 HG3 ARG X 145 4.837 -12.279 3.015 1.00 0.00 H new ATOM 0 HD2 ARG X 145 6.118 -13.964 4.308 1.00 0.00 H new ATOM 0 HD3 ARG X 145 6.839 -12.690 5.272 1.00 0.00 H new ATOM 0 HE ARG X 145 4.074 -13.704 5.448 1.00 0.00 H new ATOM 0 HH11 ARG X 145 6.335 -11.155 6.337 1.00 0.00 H new ATOM 0 HH12 ARG X 145 5.342 -10.609 7.693 1.00 0.00 H new ATOM 0 HH21 ARG X 145 2.840 -12.973 7.168 1.00 0.00 H new ATOM 0 HH22 ARG X 145 3.403 -11.619 8.153 1.00 0.00 H new ATOM 601 N CYS X 146 8.418 -9.438 0.679 1.00 0.00 N ATOM 602 CA CYS X 146 9.790 -9.249 0.242 1.00 0.00 C ATOM 603 C CYS X 146 10.639 -9.213 1.514 1.00 0.00 C ATOM 604 O CYS X 146 10.946 -8.161 2.070 1.00 0.00 O ATOM 605 CB CYS X 146 9.999 -8.055 -0.647 1.00 0.00 C ATOM 606 SG CYS X 146 11.800 -7.821 -0.983 1.00 0.00 S ATOM 0 H CYS X 146 7.830 -8.605 0.721 1.00 0.00 H new ATOM 0 HA CYS X 146 10.090 -10.073 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.461 -8.192 -1.585 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.591 -7.163 -0.172 1.00 0.00 H new ATOM 0 HG CYS X 146 12.030 -6.573 -1.264 1.00 0.00 H new ATOM 611 N ALA X 147 10.957 -10.407 1.976 1.00 0.00 N ATOM 612 CA ALA X 147 11.728 -10.606 3.203 1.00 0.00 C ATOM 613 C ALA X 147 13.104 -9.951 3.133 1.00 0.00 C ATOM 614 O ALA X 147 13.756 -9.775 4.151 1.00 0.00 O ATOM 615 CB ALA X 147 11.858 -12.089 3.513 1.00 0.00 C ATOM 0 H ALA X 147 10.689 -11.276 1.513 1.00 0.00 H new ATOM 0 HA ALA X 147 11.182 -10.120 4.011 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.434 -12.220 4.429 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.866 -12.522 3.643 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.367 -12.590 2.689 1.00 0.00 H new ATOM 621 N ASN X 148 13.554 -9.614 1.930 1.00 0.00 N ATOM 622 CA ASN X 148 14.847 -8.958 1.771 1.00 0.00 C ATOM 623 C ASN X 148 14.921 -7.591 2.380 1.00 0.00 C ATOM 624 O ASN X 148 16.017 -7.080 2.579 1.00 0.00 O ATOM 625 CB ASN X 148 15.246 -8.777 0.305 1.00 0.00 C ATOM 626 CG ASN X 148 15.547 -10.054 -0.407 1.00 0.00 C ATOM 627 OD1 ASN X 148 16.066 -10.996 0.159 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.251 -10.084 -1.678 1.00 0.00 N ATOM 0 H ASN X 148 13.050 -9.781 1.059 1.00 0.00 H new ATOM 0 HA ASN X 148 15.522 -9.639 2.290 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.440 -8.263 -0.219 1.00 0.00 H new ATOM 0 HB3 ASN X 148 16.122 -8.131 0.255 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.455 -10.917 -2.230 1.00 0.00 H new ATOM 0 HD22 ASN X 148 14.816 -9.274 -2.120 1.00 0.00 H new ATOM 635 N CYS X 149 13.781 -6.981 2.639 1.00 0.00 N ATOM 636 CA CYS X 149 13.807 -5.632 3.154 1.00 0.00 C ATOM 637 C CYS X 149 12.546 -5.089 3.816 1.00 0.00 C ATOM 638 O CYS X 149 12.572 -4.494 4.892 1.00 0.00 O ATOM 639 CB CYS X 149 14.090 -4.765 1.921 1.00 0.00 C ATOM 640 SG CYS X 149 12.918 -4.983 0.562 1.00 0.00 S ATOM 0 H CYS X 149 12.854 -7.384 2.506 1.00 0.00 H new ATOM 0 HA CYS X 149 14.540 -5.618 3.960 1.00 0.00 H new ATOM 0 HB2 CYS X 149 14.087 -3.717 2.221 1.00 0.00 H new ATOM 0 HB3 CYS X 149 15.093 -4.989 1.558 1.00 0.00 H new ATOM 0 HG CYS X 149 12.776 -6.251 0.310 1.00 0.00 H new ATOM 645 N LYS X 150 11.459 -5.248 3.090 1.00 0.00 N ATOM 646 CA LYS X 150 10.187 -4.621 3.483 1.00 0.00 C ATOM 647 C LYS X 150 8.993 -5.293 4.203 1.00 0.00 C ATOM 648 O LYS X 150 8.903 -5.220 5.418 1.00 0.00 O ATOM 649 CB LYS X 150 9.721 -3.784 2.280 1.00 0.00 C ATOM 650 CG LYS X 150 9.339 -4.536 1.012 1.00 0.00 C ATOM 651 CD LYS X 150 8.991 -3.547 -0.066 1.00 0.00 C ATOM 652 CE LYS X 150 8.507 -4.266 -1.292 1.00 0.00 C ATOM 653 NZ LYS X 150 7.220 -4.931 -0.979 1.00 0.00 N ATOM 0 H LYS X 150 11.417 -5.797 2.232 1.00 0.00 H new ATOM 0 HA LYS X 150 10.516 -4.127 4.397 1.00 0.00 H new ATOM 0 HB2 LYS X 150 8.861 -3.193 2.594 1.00 0.00 H new ATOM 0 HB3 LYS X 150 10.516 -3.082 2.029 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.165 -5.169 0.688 1.00 0.00 H new ATOM 0 HG3 LYS X 150 8.491 -5.193 1.206 1.00 0.00 H new ATOM 0 HD2 LYS X 150 8.221 -2.864 0.292 1.00 0.00 H new ATOM 0 HD3 LYS X 150 9.864 -2.942 -0.311 1.00 0.00 H new ATOM 0 HE2 LYS X 150 8.378 -3.563 -2.115 1.00 0.00 H new ATOM 0 HE3 LYS X 150 9.244 -5.002 -1.613 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 6.562 -4.805 -1.774 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 7.383 -5.946 -0.821 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 6.811 -4.509 -0.121 1.00 0.00 H new ATOM 667 N PHE X 151 8.054 -5.882 3.466 1.00 0.00 N ATOM 668 CA PHE X 151 6.836 -6.443 4.072 1.00 0.00 C ATOM 669 C PHE X 151 5.955 -7.422 3.304 1.00 0.00 C ATOM 670 O PHE X 151 6.173 -7.695 2.118 1.00 0.00 O ATOM 671 CB PHE X 151 5.930 -5.251 4.344 1.00 0.00 C ATOM 672 CG PHE X 151 5.850 -4.240 3.226 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.186 -4.521 2.042 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.414 -2.989 3.385 1.00 0.00 C ATOM 675 CE1 PHE X 151 5.102 -3.568 1.038 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.332 -2.041 2.388 1.00 0.00 C ATOM 677 CZ PHE X 151 5.674 -2.329 1.219 1.00 0.00 C ATOM 0 H PHE X 151 8.107 -5.986 2.453 1.00 0.00 H new ATOM 0 HA PHE X 151 7.225 -7.032 4.902 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.925 -5.618 4.554 1.00 0.00 H new ATOM 0 HB3 PHE X 151 6.279 -4.747 5.245 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.730 -5.490 1.900 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.927 -2.750 4.305 1.00 0.00 H new ATOM 0 HE1 PHE X 151 4.589 -3.797 0.116 1.00 0.00 H new ATOM 0 HE2 PHE X 151 6.786 -1.071 2.527 1.00 0.00 H new ATOM 0 HZ PHE X 151 5.605 -1.583 0.441 1.00 0.00 H new ATOM 687 N THR X 152 4.921 -7.898 4.005 1.00 0.00 N ATOM 688 CA THR X 152 3.899 -8.786 3.469 1.00 0.00 C ATOM 689 C THR X 152 2.780 -7.949 2.858 1.00 0.00 C ATOM 690 O THR X 152 1.930 -7.418 3.534 1.00 0.00 O ATOM 691 CB THR X 152 3.312 -9.679 4.593 1.00 0.00 C ATOM 692 OG1 THR X 152 2.127 -10.332 4.143 1.00 0.00 O ATOM 693 CG2 THR X 152 3.029 -8.932 5.847 1.00 0.00 C ATOM 0 H THR X 152 4.773 -7.667 4.987 1.00 0.00 H new ATOM 0 HA THR X 152 4.349 -9.425 2.710 1.00 0.00 H new ATOM 0 HB THR X 152 4.078 -10.418 4.828 1.00 0.00 H new ATOM 0 HG1 THR X 152 1.769 -10.893 4.863 1.00 0.00 H new ATOM 0 HG21 THR X 152 2.620 -9.614 6.593 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.952 -8.492 6.225 1.00 0.00 H new ATOM 0 HG23 THR X 152 2.307 -8.141 5.644 1.00 0.00 H new ATOM 701 N CYS X 153 2.800 -7.819 1.558 1.00 0.00 N ATOM 702 CA CYS X 153 1.806 -7.016 0.862 1.00 0.00 C ATOM 703 C CYS X 153 0.776 -7.796 0.038 1.00 0.00 C ATOM 704 O CYS X 153 1.086 -8.859 -0.495 1.00 0.00 O ATOM 705 CB CYS X 153 2.547 -6.063 -0.071 1.00 0.00 C ATOM 706 SG CYS X 153 3.634 -6.886 -1.231 1.00 0.00 S ATOM 0 H CYS X 153 3.492 -8.257 0.950 1.00 0.00 H new ATOM 0 HA CYS X 153 1.231 -6.511 1.638 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.818 -5.473 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS X 153 3.132 -5.365 0.528 1.00 0.00 H new ATOM 0 HG CYS X 153 4.166 -7.928 -0.663 1.00 0.00 H new ATOM 712 N HIS X 154 -0.427 -7.251 -0.103 1.00 0.00 N ATOM 713 CA HIS X 154 -1.453 -7.886 -0.960 1.00 0.00 C ATOM 714 C HIS X 154 -0.824 -7.977 -2.341 1.00 0.00 C ATOM 715 O HIS X 154 -0.081 -7.077 -2.737 1.00 0.00 O ATOM 716 CB HIS X 154 -2.715 -7.041 -1.272 1.00 0.00 C ATOM 717 CG HIS X 154 -3.525 -6.600 -0.100 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.218 -5.483 0.673 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.690 -7.127 0.395 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.210 -5.405 1.611 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.084 -6.382 1.457 1.00 0.00 N ATOM 0 H HIS X 154 -0.724 -6.387 0.351 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.744 -8.794 -0.433 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.404 -6.155 -1.825 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.359 -7.620 -1.934 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.207 -7.991 0.004 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.270 -4.645 2.376 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -5.909 -6.547 2.034 1.00 0.00 H new ATOM 729 N SER X 155 -1.160 -9.008 -3.103 1.00 0.00 N ATOM 730 CA SER X 155 -0.630 -9.127 -4.461 1.00 0.00 C ATOM 731 C SER X 155 -0.922 -7.808 -5.183 1.00 0.00 C ATOM 732 O SER X 155 -0.042 -7.186 -5.744 1.00 0.00 O ATOM 733 CB SER X 155 -1.277 -10.292 -5.207 1.00 0.00 C ATOM 734 OG SER X 155 -0.940 -11.535 -4.612 1.00 0.00 O ATOM 0 H SER X 155 -1.784 -9.762 -2.816 1.00 0.00 H new ATOM 0 HA SER X 155 0.441 -9.324 -4.427 1.00 0.00 H new ATOM 0 HB2 SER X 155 -2.360 -10.169 -5.209 1.00 0.00 H new ATOM 0 HB3 SER X 155 -0.953 -10.285 -6.248 1.00 0.00 H new ATOM 0 HG SER X 155 -1.058 -11.475 -3.641 1.00 0.00 H new ATOM 740 N GLU X 156 -2.161 -7.359 -5.145 1.00 0.00 N ATOM 741 CA GLU X 156 -2.505 -6.101 -5.790 1.00 0.00 C ATOM 742 C GLU X 156 -1.723 -4.843 -5.323 1.00 0.00 C ATOM 743 O GLU X 156 -1.414 -3.992 -6.158 1.00 0.00 O ATOM 744 CB GLU X 156 -4.027 -5.863 -5.744 1.00 0.00 C ATOM 745 CG GLU X 156 -4.685 -5.769 -4.346 1.00 0.00 C ATOM 746 CD GLU X 156 -5.064 -7.135 -3.748 1.00 0.00 C ATOM 747 OE1 GLU X 156 -4.712 -8.180 -4.344 1.00 0.00 O ATOM 748 OE2 GLU X 156 -5.746 -7.134 -2.708 1.00 0.00 O ATOM 0 H GLU X 156 -2.937 -7.834 -4.684 1.00 0.00 H new ATOM 0 HA GLU X 156 -2.175 -6.234 -6.820 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -4.241 -4.939 -6.281 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -4.512 -6.670 -6.292 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -4.001 -5.262 -3.666 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -5.581 -5.152 -4.416 1.00 0.00 H new ATOM 755 N CYS X 157 -1.387 -4.700 -4.040 1.00 0.00 N ATOM 756 CA CYS X 157 -0.648 -3.508 -3.613 1.00 0.00 C ATOM 757 C CYS X 157 0.862 -3.592 -3.897 1.00 0.00 C ATOM 758 O CYS X 157 1.556 -2.574 -3.814 1.00 0.00 O ATOM 759 CB CYS X 157 -0.912 -3.145 -2.135 1.00 0.00 C ATOM 760 SG CYS X 157 -0.487 -4.377 -1.023 1.00 0.00 S ATOM 0 H CYS X 157 -1.604 -5.368 -3.300 1.00 0.00 H new ATOM 0 HA CYS X 157 -1.040 -2.698 -4.229 1.00 0.00 H new ATOM 0 HB2 CYS X 157 -0.355 -2.241 -1.889 1.00 0.00 H new ATOM 0 HB3 CYS X 157 -1.969 -2.910 -2.013 1.00 0.00 H new ATOM 0 HG CYS X 157 -0.167 -5.457 -1.673 1.00 0.00 H new ATOM 765 N ARG X 158 1.392 -4.774 -4.227 1.00 0.00 N ATOM 766 CA ARG X 158 2.846 -4.877 -4.491 1.00 0.00 C ATOM 767 C ARG X 158 3.218 -3.998 -5.671 1.00 0.00 C ATOM 768 O ARG X 158 4.361 -3.586 -5.820 1.00 0.00 O ATOM 769 CB ARG X 158 3.359 -6.300 -4.761 1.00 0.00 C ATOM 770 CG ARG X 158 2.876 -6.978 -6.033 1.00 0.00 C ATOM 771 CD ARG X 158 4.045 -7.526 -6.818 1.00 0.00 C ATOM 772 NE ARG X 158 4.898 -6.446 -7.314 1.00 0.00 N ATOM 773 CZ ARG X 158 5.978 -6.644 -8.042 1.00 0.00 C ATOM 774 NH1 ARG X 158 6.324 -7.854 -8.372 1.00 0.00 N ATOM 775 NH2 ARG X 158 6.703 -5.636 -8.428 1.00 0.00 N ATOM 0 H ARG X 158 0.869 -5.645 -4.317 1.00 0.00 H new ATOM 0 HA ARG X 158 3.325 -4.547 -3.569 1.00 0.00 H new ATOM 0 HB2 ARG X 158 4.448 -6.268 -4.787 1.00 0.00 H new ATOM 0 HB3 ARG X 158 3.078 -6.927 -3.915 1.00 0.00 H new ATOM 0 HG2 ARG X 158 2.188 -7.786 -5.783 1.00 0.00 H new ATOM 0 HG3 ARG X 158 2.322 -6.265 -6.644 1.00 0.00 H new ATOM 0 HD2 ARG X 158 4.630 -8.195 -6.186 1.00 0.00 H new ATOM 0 HD3 ARG X 158 3.679 -8.119 -7.656 1.00 0.00 H new ATOM 0 HE ARG X 158 4.642 -5.486 -7.083 1.00 0.00 H new ATOM 0 HH11 ARG X 158 5.759 -8.647 -8.067 1.00 0.00 H new ATOM 0 HH12 ARG X 158 7.160 -8.010 -8.936 1.00 0.00 H new ATOM 0 HH21 ARG X 158 6.436 -4.687 -8.167 1.00 0.00 H new ATOM 0 HH22 ARG X 158 7.538 -5.795 -8.992 1.00 0.00 H new ATOM 789 N SER X 159 2.234 -3.753 -6.522 1.00 0.00 N ATOM 790 CA SER X 159 2.391 -2.942 -7.724 1.00 0.00 C ATOM 791 C SER X 159 2.972 -1.569 -7.404 1.00 0.00 C ATOM 792 O SER X 159 3.796 -1.045 -8.145 1.00 0.00 O ATOM 793 CB SER X 159 1.026 -2.768 -8.395 1.00 0.00 C ATOM 794 OG SER X 159 1.119 -1.932 -9.532 1.00 0.00 O ATOM 0 H SER X 159 1.289 -4.116 -6.397 1.00 0.00 H new ATOM 0 HA SER X 159 3.084 -3.455 -8.391 1.00 0.00 H new ATOM 0 HB2 SER X 159 0.635 -3.742 -8.688 1.00 0.00 H new ATOM 0 HB3 SER X 159 0.319 -2.341 -7.683 1.00 0.00 H new ATOM 0 HG SER X 159 0.234 -1.839 -9.943 1.00 0.00 H new ATOM 800 N LEU X 160 2.531 -0.990 -6.295 1.00 0.00 N ATOM 801 CA LEU X 160 2.995 0.338 -5.874 1.00 0.00 C ATOM 802 C LEU X 160 4.491 0.428 -5.531 1.00 0.00 C ATOM 803 O LEU X 160 5.001 1.519 -5.289 1.00 0.00 O ATOM 804 CB LEU X 160 2.169 0.834 -4.667 1.00 0.00 C ATOM 805 CG LEU X 160 0.694 1.247 -4.851 1.00 0.00 C ATOM 806 CD1 LEU X 160 0.616 2.458 -5.755 1.00 0.00 C ATOM 807 CD2 LEU X 160 -0.214 0.161 -5.396 1.00 0.00 C ATOM 0 H LEU X 160 1.851 -1.415 -5.665 1.00 0.00 H new ATOM 0 HA LEU X 160 2.847 0.975 -6.746 1.00 0.00 H new ATOM 0 HB2 LEU X 160 2.192 0.046 -3.914 1.00 0.00 H new ATOM 0 HB3 LEU X 160 2.694 1.692 -4.247 1.00 0.00 H new ATOM 0 HG LEU X 160 0.328 1.467 -3.848 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -0.426 2.749 -5.884 1.00 0.00 H new ATOM 0 HD12 LEU X 160 1.170 3.283 -5.307 1.00 0.00 H new ATOM 0 HD13 LEU X 160 1.048 2.216 -6.726 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -1.229 0.548 -5.489 1.00 0.00 H new ATOM 0 HD22 LEU X 160 0.145 -0.156 -6.375 1.00 0.00 H new ATOM 0 HD23 LEU X 160 -0.212 -0.691 -4.716 1.00 0.00 H new ATOM 819 N ILE X 161 5.204 -0.691 -5.515 1.00 0.00 N ATOM 820 CA ILE X 161 6.640 -0.663 -5.212 1.00 0.00 C ATOM 821 C ILE X 161 7.392 -1.270 -6.394 1.00 0.00 C ATOM 822 O ILE X 161 7.467 -2.488 -6.546 1.00 0.00 O ATOM 823 CB ILE X 161 7.069 -1.432 -3.916 1.00 0.00 C ATOM 824 CG1 ILE X 161 6.375 -0.934 -2.627 1.00 0.00 C ATOM 825 CG2 ILE X 161 8.562 -1.206 -3.685 1.00 0.00 C ATOM 826 CD1 ILE X 161 4.878 -1.167 -2.530 1.00 0.00 C ATOM 0 H ILE X 161 4.824 -1.619 -5.704 1.00 0.00 H new ATOM 0 HA ILE X 161 6.885 0.384 -5.035 1.00 0.00 H new ATOM 0 HB ILE X 161 6.793 -2.473 -4.087 1.00 0.00 H new ATOM 0 HG12 ILE X 161 6.851 -1.418 -1.774 1.00 0.00 H new ATOM 0 HG13 ILE X 161 6.561 0.136 -2.531 1.00 0.00 H new ATOM 0 HG21 ILE X 161 8.875 -1.736 -2.785 1.00 0.00 H new ATOM 0 HG22 ILE X 161 9.123 -1.581 -4.541 1.00 0.00 H new ATOM 0 HG23 ILE X 161 8.754 -0.140 -3.564 1.00 0.00 H new ATOM 0 HD11 ILE X 161 4.509 -0.774 -1.582 1.00 0.00 H new ATOM 0 HD12 ILE X 161 4.376 -0.658 -3.353 1.00 0.00 H new ATOM 0 HD13 ILE X 161 4.672 -2.236 -2.585 1.00 0.00 H new ATOM 838 N GLN X 162 7.946 -0.406 -7.230 1.00 0.00 N ATOM 839 CA GLN X 162 8.688 -0.833 -8.420 1.00 0.00 C ATOM 840 C GLN X 162 10.210 -0.694 -8.247 1.00 0.00 C ATOM 841 O GLN X 162 10.952 -0.706 -9.223 1.00 0.00 O ATOM 842 CB GLN X 162 8.228 0.012 -9.614 1.00 0.00 C ATOM 843 CG GLN X 162 6.763 -0.212 -9.983 1.00 0.00 C ATOM 844 CD GLN X 162 6.339 0.621 -11.170 1.00 0.00 C ATOM 845 OE1 GLN X 162 6.449 1.836 -11.159 1.00 0.00 O ATOM 846 NE2 GLN X 162 5.851 -0.028 -12.196 1.00 0.00 N ATOM 0 H GLN X 162 7.898 0.606 -7.110 1.00 0.00 H new ATOM 0 HA GLN X 162 8.480 -1.890 -8.585 1.00 0.00 H new ATOM 0 HB2 GLN X 162 8.381 1.067 -9.384 1.00 0.00 H new ATOM 0 HB3 GLN X 162 8.852 -0.220 -10.477 1.00 0.00 H new ATOM 0 HG2 GLN X 162 6.604 -1.267 -10.206 1.00 0.00 H new ATOM 0 HG3 GLN X 162 6.133 0.031 -9.127 1.00 0.00 H new ATOM 0 HE21 GLN X 162 5.775 -1.045 -12.167 1.00 0.00 H new ATOM 0 HE22 GLN X 162 5.547 0.483 -13.025 1.00 0.00 H new ATOM 855 N LEU X 163 10.674 -0.543 -7.013 1.00 0.00 N ATOM 856 CA LEU X 163 12.112 -0.380 -6.753 1.00 0.00 C ATOM 857 C LEU X 163 12.769 -1.646 -6.177 1.00 0.00 C ATOM 858 O LEU X 163 12.148 -2.696 -6.096 1.00 0.00 O ATOM 859 CB LEU X 163 12.302 0.785 -5.763 1.00 0.00 C ATOM 860 CG LEU X 163 11.799 2.157 -6.230 1.00 0.00 C ATOM 861 CD1 LEU X 163 12.141 3.179 -5.172 1.00 0.00 C ATOM 862 CD2 LEU X 163 12.433 2.574 -7.542 1.00 0.00 C ATOM 0 H LEU X 163 10.088 -0.529 -6.179 1.00 0.00 H new ATOM 0 HA LEU X 163 12.598 -0.178 -7.708 1.00 0.00 H new ATOM 0 HB2 LEU X 163 11.793 0.531 -4.833 1.00 0.00 H new ATOM 0 HB3 LEU X 163 13.364 0.869 -5.532 1.00 0.00 H new ATOM 0 HG LEU X 163 10.722 2.093 -6.384 1.00 0.00 H new ATOM 0 HD11 LEU X 163 11.790 4.161 -5.488 1.00 0.00 H new ATOM 0 HD12 LEU X 163 11.659 2.906 -4.233 1.00 0.00 H new ATOM 0 HD13 LEU X 163 13.221 3.208 -5.030 1.00 0.00 H new ATOM 0 HD21 LEU X 163 12.050 3.551 -7.837 1.00 0.00 H new ATOM 0 HD22 LEU X 163 13.515 2.630 -7.422 1.00 0.00 H new ATOM 0 HD23 LEU X 163 12.191 1.842 -8.312 1.00 0.00 H new ATOM 874 N ASP X 164 14.030 -1.516 -5.789 1.00 0.00 N ATOM 875 CA ASP X 164 14.839 -2.593 -5.201 1.00 0.00 C ATOM 876 C ASP X 164 14.744 -2.740 -3.657 1.00 0.00 C ATOM 877 O ASP X 164 14.161 -1.894 -2.976 1.00 0.00 O ATOM 878 CB ASP X 164 16.304 -2.446 -5.667 1.00 0.00 C ATOM 879 CG ASP X 164 16.927 -1.087 -5.312 1.00 0.00 C ATOM 880 OD1 ASP X 164 16.201 -0.172 -4.873 1.00 0.00 O ATOM 881 OD2 ASP X 164 18.134 -0.934 -5.600 1.00 0.00 O ATOM 0 H ASP X 164 14.540 -0.637 -5.874 1.00 0.00 H new ATOM 0 HA ASP X 164 14.411 -3.524 -5.572 1.00 0.00 H new ATOM 0 HB2 ASP X 164 16.901 -3.239 -5.217 1.00 0.00 H new ATOM 0 HB3 ASP X 164 16.349 -2.586 -6.747 1.00 0.00 H new ATOM 886 N CYS X 165 15.294 -3.829 -3.114 1.00 0.00 N ATOM 887 CA CYS X 165 15.263 -4.091 -1.672 1.00 0.00 C ATOM 888 C CYS X 165 16.174 -3.170 -0.811 1.00 0.00 C ATOM 889 O CYS X 165 17.380 -3.406 -0.717 1.00 0.00 O ATOM 890 CB CYS X 165 15.720 -5.550 -1.444 1.00 0.00 C ATOM 891 SG CYS X 165 14.916 -6.845 -2.395 1.00 0.00 S ATOM 0 H CYS X 165 15.770 -4.550 -3.657 1.00 0.00 H new ATOM 0 HA CYS X 165 14.240 -3.895 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.789 -5.601 -1.649 1.00 0.00 H new ATOM 0 HB3 CYS X 165 15.586 -5.780 -0.387 1.00 0.00 H new ATOM 0 HG CYS X 165 13.787 -7.160 -1.832 1.00 0.00 H new ATOM 896 N ARG X 166 15.591 -2.152 -0.189 1.00 0.00 N ATOM 897 CA ARG X 166 16.347 -1.189 0.634 1.00 0.00 C ATOM 898 C ARG X 166 15.870 -1.038 2.072 1.00 0.00 C ATOM 899 O ARG X 166 16.528 -0.271 2.804 1.00 0.00 O ATOM 900 CB ARG X 166 16.295 0.173 -0.048 1.00 0.00 C ATOM 901 CG ARG X 166 17.067 0.130 -1.335 1.00 0.00 C ATOM 902 CD ARG X 166 17.119 1.442 -2.053 1.00 0.00 C ATOM 903 NE ARG X 166 17.906 1.242 -3.261 1.00 0.00 N ATOM 904 CZ ARG X 166 19.218 1.348 -3.332 1.00 0.00 C ATOM 905 NH1 ARG X 166 19.918 1.689 -2.282 1.00 0.00 N ATOM 906 NH2 ARG X 166 19.823 1.105 -4.457 1.00 0.00 N ATOM 907 OXT ARG X 166 14.796 -1.589 2.357 1.00 0.00 O ATOM 0 H ARG X 166 14.590 -1.963 -0.234 1.00 0.00 H new ATOM 0 HA ARG X 166 17.358 -1.589 0.706 1.00 0.00 H new ATOM 0 HB2 ARG X 166 15.260 0.452 -0.244 1.00 0.00 H new ATOM 0 HB3 ARG X 166 16.711 0.935 0.611 1.00 0.00 H new ATOM 0 HG2 ARG X 166 18.085 -0.200 -1.126 1.00 0.00 H new ATOM 0 HG3 ARG X 166 16.619 -0.615 -1.992 1.00 0.00 H new ATOM 0 HD2 ARG X 166 16.114 1.785 -2.301 1.00 0.00 H new ATOM 0 HD3 ARG X 166 17.570 2.208 -1.422 1.00 0.00 H new ATOM 0 HE ARG X 166 17.405 1.002 -4.116 1.00 0.00 H new ATOM 0 HH11 ARG X 166 19.449 1.876 -1.396 1.00 0.00 H new ATOM 0 HH12 ARG X 166 20.933 1.768 -2.349 1.00 0.00 H new ATOM 0 HH21 ARG X 166 19.283 0.834 -5.279 1.00 0.00 H new ATOM 0 HH22 ARG X 166 20.838 1.185 -4.518 1.00 0.00 H new