USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 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 -139:sc= 0.475 USER MOD Set 1.2: X 135 CYS SG : rot -165:sc= 2.12 USER MOD Set 1.3: X 154 HIS : +bothHN:sc= -2.36 K(o=-0.047,f=-13!) USER MOD Set 1.4: X 157 CYS SG : rot -145:sc= -0.284 USER MOD Set 2.1: X 118 HIS : no HD1:sc= 1.36 K(o=-1.5,f=-19!) USER MOD Set 2.2: X 146 CYS SG : rot -163:sc= -0.375 USER MOD Set 2.3: X 148 ASN : amide:sc= -0.45 K(o=-1.5,f=-5.2!) USER MOD Set 2.4: X 149 CYS SG : rot -47:sc= -2.84! USER MOD Set 2.5: X 150 LYS NZ :NH3+ 146:sc= -0.0897 (180deg=-0.512) USER MOD Set 2.6: X 165 CYS SG : rot -37:sc= 0.852 USER MOD Single : X 142 GLN : amide:sc= -1.22! C(o=-1.2!,f=-2.2!) USER MOD Single : X 152 THR OG1 : rot 180:sc= 0 USER MOD Single : X 153 CYS SG : rot -24:sc= -0.468 USER MOD Single : X 155 SER OG : rot 180:sc= 0 USER MOD Single : X 159 SER OG : rot -83:sc= 1.15 USER MOD Single : X 162 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 152 N HIS X 118 13.023 -8.426 -5.686 1.00 0.00 N ATOM 153 CA HIS X 118 12.083 -8.782 -4.621 1.00 0.00 C ATOM 154 C HIS X 118 11.664 -10.245 -4.637 1.00 0.00 C ATOM 155 O HIS X 118 10.981 -10.696 -5.555 1.00 0.00 O ATOM 156 CB HIS X 118 10.815 -7.937 -4.678 1.00 0.00 C ATOM 157 CG HIS X 118 11.044 -6.464 -4.563 1.00 0.00 C ATOM 158 ND1 HIS X 118 11.895 -5.883 -3.627 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.460 -5.446 -5.258 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.813 -4.543 -3.833 1.00 0.00 C ATOM 161 NE2 HIS X 118 10.970 -4.271 -4.808 1.00 0.00 N ATOM 0 HA HIS X 118 12.635 -8.587 -3.701 1.00 0.00 H new ATOM 0 HB2 HIS X 118 10.301 -8.139 -5.618 1.00 0.00 H new ATOM 0 HB3 HIS X 118 10.148 -8.252 -3.875 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.718 -5.556 -6.035 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.364 -3.801 -3.274 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.741 -3.342 -5.162 1.00 0.00 H new ATOM 169 N ARG X 119 12.071 -10.987 -3.616 1.00 0.00 N ATOM 170 CA ARG X 119 11.719 -12.403 -3.511 1.00 0.00 C ATOM 171 C ARG X 119 10.212 -12.610 -3.356 1.00 0.00 C ATOM 172 O ARG X 119 9.684 -13.586 -3.862 1.00 0.00 O ATOM 173 CB ARG X 119 12.541 -13.099 -2.413 1.00 0.00 C ATOM 174 CG ARG X 119 12.281 -12.642 -0.969 1.00 0.00 C ATOM 175 CD ARG X 119 13.295 -13.275 -0.031 1.00 0.00 C ATOM 176 NE ARG X 119 13.238 -14.730 0.028 1.00 0.00 N ATOM 177 CZ ARG X 119 14.077 -15.455 0.743 1.00 0.00 C ATOM 178 NH1 ARG X 119 15.004 -14.870 1.453 1.00 0.00 N ATOM 179 NH2 ARG X 119 13.995 -16.753 0.751 1.00 0.00 N ATOM 0 H ARG X 119 12.644 -10.636 -2.849 1.00 0.00 H new ATOM 0 HA ARG X 119 11.986 -12.884 -4.452 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.350 -14.171 -2.471 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.598 -12.951 -2.633 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.344 -11.556 -0.906 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.271 -12.921 -0.667 1.00 0.00 H new ATOM 0 HD2 ARG X 119 14.296 -12.976 -0.343 1.00 0.00 H new ATOM 0 HD3 ARG X 119 13.141 -12.877 0.972 1.00 0.00 H new ATOM 0 HE ARG X 119 12.516 -15.210 -0.509 1.00 0.00 H new ATOM 0 HH11 ARG X 119 15.079 -13.853 1.455 1.00 0.00 H new ATOM 0 HH12 ARG X 119 15.653 -15.430 2.006 1.00 0.00 H new ATOM 0 HH21 ARG X 119 13.276 -17.222 0.200 1.00 0.00 H new ATOM 0 HH22 ARG X 119 14.650 -17.302 1.308 1.00 0.00 H new ATOM 193 N PHE X 120 9.541 -11.704 -2.644 1.00 0.00 N ATOM 194 CA PHE X 120 8.083 -11.783 -2.433 1.00 0.00 C ATOM 195 C PHE X 120 7.629 -13.111 -1.847 1.00 0.00 C ATOM 196 O PHE X 120 6.837 -13.819 -2.445 1.00 0.00 O ATOM 197 CB PHE X 120 7.278 -11.515 -3.706 1.00 0.00 C ATOM 198 CG PHE X 120 7.337 -10.099 -4.190 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.870 -9.066 -3.393 1.00 0.00 C ATOM 200 CD2 PHE X 120 7.799 -9.803 -5.458 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.887 -7.768 -3.843 1.00 0.00 C ATOM 202 CE2 PHE X 120 7.803 -8.502 -5.918 1.00 0.00 C ATOM 203 CZ PHE X 120 7.352 -7.483 -5.107 1.00 0.00 C ATOM 0 H PHE X 120 9.982 -10.899 -2.198 1.00 0.00 H new ATOM 0 HA PHE X 120 7.882 -10.993 -1.710 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.642 -12.171 -4.496 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.237 -11.781 -3.525 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.488 -9.284 -2.407 1.00 0.00 H new ATOM 0 HD2 PHE X 120 8.160 -10.597 -6.095 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.535 -6.971 -3.205 1.00 0.00 H new ATOM 0 HE2 PHE X 120 8.160 -8.282 -6.913 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.363 -6.463 -5.462 1.00 0.00 H new ATOM 213 N VAL X 121 8.140 -13.466 -0.690 1.00 0.00 N ATOM 214 CA VAL X 121 7.737 -14.758 -0.086 1.00 0.00 C ATOM 215 C VAL X 121 6.311 -14.773 0.482 1.00 0.00 C ATOM 216 O VAL X 121 6.018 -14.160 1.502 1.00 0.00 O ATOM 217 CB VAL X 121 8.754 -15.335 0.941 1.00 0.00 C ATOM 218 CG1 VAL X 121 9.956 -15.862 0.207 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.230 -14.304 1.944 1.00 0.00 C ATOM 0 H VAL X 121 8.810 -12.918 -0.150 1.00 0.00 H new ATOM 0 HA VAL X 121 7.742 -15.433 -0.942 1.00 0.00 H new ATOM 0 HB VAL X 121 8.237 -16.123 1.488 1.00 0.00 H new ATOM 0 HG11 VAL X 121 10.671 -16.267 0.923 1.00 0.00 H new ATOM 0 HG12 VAL X 121 9.646 -16.649 -0.481 1.00 0.00 H new ATOM 0 HG13 VAL X 121 10.423 -15.053 -0.354 1.00 0.00 H new ATOM 0 HG21 VAL X 121 9.937 -14.766 2.633 1.00 0.00 H new ATOM 0 HG22 VAL X 121 9.719 -13.484 1.418 1.00 0.00 H new ATOM 0 HG23 VAL X 121 8.377 -13.919 2.503 1.00 0.00 H new ATOM 229 N GLU X 122 5.423 -15.463 -0.219 1.00 0.00 N ATOM 230 CA GLU X 122 4.017 -15.588 0.150 1.00 0.00 C ATOM 231 C GLU X 122 3.692 -16.086 1.574 1.00 0.00 C ATOM 232 O GLU X 122 4.278 -17.031 2.102 1.00 0.00 O ATOM 233 CB GLU X 122 3.298 -16.496 -0.865 1.00 0.00 C ATOM 234 CG GLU X 122 3.798 -17.963 -0.958 1.00 0.00 C ATOM 235 CD GLU X 122 5.051 -18.146 -1.821 1.00 0.00 C ATOM 236 OE1 GLU X 122 5.524 -17.147 -2.406 1.00 0.00 O ATOM 237 OE2 GLU X 122 5.536 -19.295 -1.869 1.00 0.00 O ATOM 0 H GLU X 122 5.662 -15.961 -1.076 1.00 0.00 H new ATOM 0 HA GLU X 122 3.660 -14.558 0.137 1.00 0.00 H new ATOM 0 HB2 GLU X 122 2.237 -16.512 -0.616 1.00 0.00 H new ATOM 0 HB3 GLU X 122 3.387 -16.042 -1.852 1.00 0.00 H new ATOM 0 HG2 GLU X 122 4.007 -18.328 0.048 1.00 0.00 H new ATOM 0 HG3 GLU X 122 2.998 -18.583 -1.363 1.00 0.00 H new ATOM 244 N LEU X 123 2.724 -15.419 2.180 1.00 0.00 N ATOM 245 CA LEU X 123 2.236 -15.714 3.503 1.00 0.00 C ATOM 246 C LEU X 123 0.920 -16.477 3.329 1.00 0.00 C ATOM 247 O LEU X 123 -0.150 -15.883 3.186 1.00 0.00 O ATOM 248 CB LEU X 123 2.032 -14.395 4.248 1.00 0.00 C ATOM 249 CG LEU X 123 1.351 -14.481 5.606 1.00 0.00 C ATOM 250 CD1 LEU X 123 2.151 -15.322 6.581 1.00 0.00 C ATOM 251 CD2 LEU X 123 1.167 -13.087 6.160 1.00 0.00 C ATOM 0 H LEU X 123 2.245 -14.632 1.743 1.00 0.00 H new ATOM 0 HA LEU X 123 2.932 -16.320 4.083 1.00 0.00 H new ATOM 0 HB2 LEU X 123 3.006 -13.926 4.384 1.00 0.00 H new ATOM 0 HB3 LEU X 123 1.445 -13.732 3.613 1.00 0.00 H new ATOM 0 HG LEU X 123 0.382 -14.962 5.473 1.00 0.00 H new ATOM 0 HD11 LEU X 123 1.633 -15.360 7.539 1.00 0.00 H new ATOM 0 HD12 LEU X 123 2.259 -16.332 6.187 1.00 0.00 H new ATOM 0 HD13 LEU X 123 3.137 -14.879 6.719 1.00 0.00 H new ATOM 0 HD21 LEU X 123 0.679 -13.144 7.133 1.00 0.00 H new ATOM 0 HD22 LEU X 123 2.140 -12.607 6.269 1.00 0.00 H new ATOM 0 HD23 LEU X 123 0.549 -12.503 5.478 1.00 0.00 H new ATOM 330 N PRO X 129 -7.136 -15.228 8.198 1.00 0.00 N ATOM 331 CA PRO X 129 -6.805 -14.059 7.372 1.00 0.00 C ATOM 332 C PRO X 129 -5.318 -13.754 7.311 1.00 0.00 C ATOM 333 O PRO X 129 -4.523 -14.316 8.060 1.00 0.00 O ATOM 334 CB PRO X 129 -7.459 -12.913 8.158 1.00 0.00 C ATOM 335 CG PRO X 129 -8.598 -13.540 8.824 1.00 0.00 C ATOM 336 CD PRO X 129 -8.007 -14.834 9.320 1.00 0.00 C ATOM 0 HA PRO X 129 -7.131 -14.210 6.343 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.766 -12.478 8.878 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -7.778 -12.108 7.496 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -8.979 -12.927 9.641 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -9.428 -13.709 8.138 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -7.445 -14.697 10.244 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -8.774 -15.581 9.522 1.00 0.00 H new ATOM 344 N GLY X 130 -4.948 -12.817 6.454 1.00 0.00 N ATOM 345 CA GLY X 130 -3.562 -12.420 6.353 1.00 0.00 C ATOM 346 C GLY X 130 -3.680 -10.924 6.271 1.00 0.00 C ATOM 347 O GLY X 130 -4.772 -10.439 6.009 1.00 0.00 O ATOM 0 H GLY X 130 -5.583 -12.324 5.826 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -2.981 -12.738 7.218 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -3.078 -12.842 5.472 1.00 0.00 H new ATOM 351 N TRP X 131 -2.610 -10.191 6.506 1.00 0.00 N ATOM 352 CA TRP X 131 -2.665 -8.734 6.481 1.00 0.00 C ATOM 353 C TRP X 131 -1.566 -8.092 5.627 1.00 0.00 C ATOM 354 O TRP X 131 -0.405 -8.482 5.736 1.00 0.00 O ATOM 355 CB TRP X 131 -2.490 -8.292 7.933 1.00 0.00 C ATOM 356 CG TRP X 131 -3.639 -8.793 8.775 1.00 0.00 C ATOM 357 CD1 TRP X 131 -3.727 -9.983 9.443 1.00 0.00 C ATOM 358 CD2 TRP X 131 -4.874 -8.110 9.040 1.00 0.00 C ATOM 359 NE1 TRP X 131 -4.933 -10.091 10.078 1.00 0.00 N ATOM 360 CE2 TRP X 131 -5.654 -8.951 9.863 1.00 0.00 C ATOM 361 CE3 TRP X 131 -5.394 -6.874 8.667 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -6.916 -8.585 10.315 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -6.643 -6.505 9.115 1.00 0.00 C ATOM 364 CH2 TRP X 131 -7.394 -7.358 9.940 1.00 0.00 C ATOM 0 H TRP X 131 -1.689 -10.576 6.717 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.608 -8.418 6.036 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.548 -8.675 8.326 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -2.439 -7.204 7.986 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -2.951 -10.734 9.466 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -5.244 -10.894 10.625 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -4.824 -6.211 8.033 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -7.499 -9.245 10.940 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -7.050 -5.547 8.828 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -8.367 -7.040 10.285 1.00 0.00 H new ATOM 375 N CYS X 132 -1.929 -7.124 4.796 1.00 0.00 N ATOM 376 CA CYS X 132 -0.972 -6.389 3.975 1.00 0.00 C ATOM 377 C CYS X 132 -0.406 -5.459 5.032 1.00 0.00 C ATOM 378 O CYS X 132 -1.068 -4.490 5.366 1.00 0.00 O ATOM 379 CB CYS X 132 -1.714 -5.618 2.879 1.00 0.00 C ATOM 380 SG CYS X 132 -0.693 -4.658 1.751 1.00 0.00 S ATOM 0 H CYS X 132 -2.896 -6.825 4.671 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.227 -6.984 3.447 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.295 -6.330 2.293 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.424 -4.943 3.356 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.264 -3.514 1.516 1.00 0.00 H new ATOM 385 N ASP X 133 0.776 -5.728 5.566 1.00 0.00 N ATOM 386 CA ASP X 133 1.324 -4.859 6.636 1.00 0.00 C ATOM 387 C ASP X 133 1.447 -3.426 6.156 1.00 0.00 C ATOM 388 O ASP X 133 1.309 -2.476 6.918 1.00 0.00 O ATOM 389 CB ASP X 133 2.579 -5.427 7.341 1.00 0.00 C ATOM 390 CG ASP X 133 3.755 -5.612 6.417 1.00 0.00 C ATOM 391 OD1 ASP X 133 3.523 -5.585 5.211 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.839 -5.987 6.916 1.00 0.00 O ATOM 0 H ASP X 133 1.370 -6.512 5.297 1.00 0.00 H new ATOM 0 HA ASP X 133 0.596 -4.848 7.447 1.00 0.00 H new ATOM 0 HB2 ASP X 133 2.866 -4.757 8.151 1.00 0.00 H new ATOM 0 HB3 ASP X 133 2.329 -6.386 7.794 1.00 0.00 H new ATOM 397 N LEU X 134 1.646 -3.305 4.861 1.00 0.00 N ATOM 398 CA LEU X 134 1.709 -2.031 4.178 1.00 0.00 C ATOM 399 C LEU X 134 0.382 -1.250 4.341 1.00 0.00 C ATOM 400 O LEU X 134 0.377 -0.080 4.716 1.00 0.00 O ATOM 401 CB LEU X 134 1.988 -2.323 2.704 1.00 0.00 C ATOM 402 CG LEU X 134 1.597 -1.263 1.681 1.00 0.00 C ATOM 403 CD1 LEU X 134 2.349 0.029 1.870 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.872 -1.824 0.321 1.00 0.00 C ATOM 0 H LEU X 134 1.771 -4.106 4.241 1.00 0.00 H new ATOM 0 HA LEU X 134 2.497 -1.409 4.603 1.00 0.00 H new ATOM 0 HB2 LEU X 134 3.056 -2.513 2.597 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.472 -3.247 2.442 1.00 0.00 H new ATOM 0 HG LEU X 134 0.541 -1.024 1.807 1.00 0.00 H new ATOM 0 HD11 LEU X 134 2.032 0.748 1.115 1.00 0.00 H new ATOM 0 HD12 LEU X 134 2.141 0.429 2.862 1.00 0.00 H new ATOM 0 HD13 LEU X 134 3.419 -0.155 1.769 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.602 -1.089 -0.437 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.932 -2.064 0.234 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.282 -2.729 0.175 1.00 0.00 H new ATOM 416 N CYS X 135 -0.732 -1.906 4.023 1.00 0.00 N ATOM 417 CA CYS X 135 -2.060 -1.278 4.106 1.00 0.00 C ATOM 418 C CYS X 135 -2.733 -1.321 5.484 1.00 0.00 C ATOM 419 O CYS X 135 -3.572 -0.485 5.823 1.00 0.00 O ATOM 420 CB CYS X 135 -3.005 -1.981 3.116 1.00 0.00 C ATOM 421 SG CYS X 135 -2.585 -1.722 1.417 1.00 0.00 S ATOM 0 H CYS X 135 -0.747 -2.875 3.704 1.00 0.00 H new ATOM 0 HA CYS X 135 -1.887 -0.226 3.877 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -3.000 -3.051 3.322 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -4.022 -1.628 3.287 1.00 0.00 H new ATOM 0 HG CYS X 135 -3.586 -2.071 0.664 1.00 0.00 H new ATOM 426 N GLY X 136 -2.413 -2.352 6.240 1.00 0.00 N ATOM 427 CA GLY X 136 -3.017 -2.569 7.541 1.00 0.00 C ATOM 428 C GLY X 136 -4.321 -3.318 7.324 1.00 0.00 C ATOM 429 O GLY X 136 -5.047 -3.628 8.267 1.00 0.00 O ATOM 0 H GLY X 136 -1.730 -3.061 5.972 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.348 -3.143 8.183 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.200 -1.618 8.041 1.00 0.00 H new ATOM 433 N ARG X 137 -4.626 -3.581 6.055 1.00 0.00 N ATOM 434 CA ARG X 137 -5.835 -4.277 5.629 1.00 0.00 C ATOM 435 C ARG X 137 -5.676 -5.732 5.226 1.00 0.00 C ATOM 436 O ARG X 137 -4.655 -6.156 4.721 1.00 0.00 O ATOM 437 CB ARG X 137 -6.433 -3.504 4.457 1.00 0.00 C ATOM 438 CG ARG X 137 -6.849 -2.075 4.809 1.00 0.00 C ATOM 439 CD ARG X 137 -7.993 -2.111 5.789 1.00 0.00 C ATOM 440 NE ARG X 137 -7.575 -2.337 7.174 1.00 0.00 N ATOM 441 CZ ARG X 137 -8.370 -2.788 8.128 1.00 0.00 C ATOM 442 NH1 ARG X 137 -9.618 -3.063 7.876 1.00 0.00 N ATOM 443 NH2 ARG X 137 -7.903 -2.968 9.331 1.00 0.00 N ATOM 0 H ARG X 137 -4.024 -3.309 5.277 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.478 -4.307 6.509 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.705 -3.471 3.646 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.303 -4.044 4.083 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -6.005 -1.535 5.238 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -7.145 -1.539 3.907 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.538 -1.169 5.732 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -8.687 -2.899 5.495 1.00 0.00 H new ATOM 0 HE ARG X 137 -6.606 -2.133 7.418 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -9.990 -2.931 6.935 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -10.224 -3.411 8.619 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -6.925 -2.761 9.535 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -8.515 -3.316 10.069 1.00 0.00 H new ATOM 457 N GLU X 138 -6.745 -6.465 5.454 1.00 0.00 N ATOM 458 CA GLU X 138 -6.878 -7.886 5.156 1.00 0.00 C ATOM 459 C GLU X 138 -6.512 -8.264 3.708 1.00 0.00 C ATOM 460 O GLU X 138 -7.021 -7.668 2.755 1.00 0.00 O ATOM 461 CB GLU X 138 -8.348 -8.260 5.346 1.00 0.00 C ATOM 462 CG GLU X 138 -8.907 -8.122 6.782 1.00 0.00 C ATOM 463 CD GLU X 138 -9.398 -6.686 7.143 1.00 0.00 C ATOM 464 OE1 GLU X 138 -9.171 -5.743 6.344 1.00 0.00 O ATOM 465 OE2 GLU X 138 -9.952 -6.535 8.252 1.00 0.00 O ATOM 0 H GLU X 138 -7.589 -6.073 5.872 1.00 0.00 H new ATOM 0 HA GLU X 138 -6.191 -8.412 5.819 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -8.949 -7.637 4.683 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -8.484 -9.292 5.023 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -9.736 -8.819 6.905 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -8.134 -8.418 7.491 1.00 0.00 H new ATOM 472 N VAL X 139 -5.666 -9.269 3.537 1.00 0.00 N ATOM 473 CA VAL X 139 -5.270 -9.731 2.205 1.00 0.00 C ATOM 474 C VAL X 139 -6.060 -10.944 1.719 1.00 0.00 C ATOM 475 O VAL X 139 -5.904 -12.053 2.204 1.00 0.00 O ATOM 476 CB VAL X 139 -3.750 -10.043 2.079 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.963 -8.789 2.164 1.00 0.00 C ATOM 478 CG2 VAL X 139 -3.271 -10.994 3.145 1.00 0.00 C ATOM 0 H VAL X 139 -5.236 -9.785 4.305 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.506 -8.880 1.566 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.604 -10.519 1.109 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.901 -9.019 2.075 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.258 -8.119 1.357 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -3.150 -8.306 3.123 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -2.205 -11.180 3.014 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.445 -10.556 4.128 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.816 -11.935 3.065 1.00 0.00 H new ATOM 488 N LEU X 140 -6.939 -10.722 0.756 1.00 0.00 N ATOM 489 CA LEU X 140 -7.726 -11.822 0.201 1.00 0.00 C ATOM 490 C LEU X 140 -6.778 -12.852 -0.442 1.00 0.00 C ATOM 491 O LEU X 140 -7.032 -14.051 -0.428 1.00 0.00 O ATOM 492 CB LEU X 140 -8.770 -11.322 -0.821 1.00 0.00 C ATOM 493 CG LEU X 140 -8.352 -10.617 -2.131 1.00 0.00 C ATOM 494 CD1 LEU X 140 -9.617 -10.209 -2.844 1.00 0.00 C ATOM 495 CD2 LEU X 140 -7.494 -9.366 -1.955 1.00 0.00 C ATOM 0 H LEU X 140 -7.127 -9.808 0.345 1.00 0.00 H new ATOM 0 HA LEU X 140 -8.280 -12.295 1.012 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -9.372 -12.185 -1.105 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.429 -10.635 -0.289 1.00 0.00 H new ATOM 0 HG LEU X 140 -7.737 -11.329 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -9.363 -9.706 -3.777 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -10.215 -11.095 -3.060 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -10.189 -9.531 -2.211 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -7.255 -8.948 -2.933 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -8.042 -8.628 -1.369 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -6.571 -9.628 -1.437 1.00 0.00 H new ATOM 507 N ARG X 141 -5.684 -12.359 -1.014 1.00 0.00 N ATOM 508 CA ARG X 141 -4.679 -13.212 -1.660 1.00 0.00 C ATOM 509 C ARG X 141 -3.560 -13.493 -0.671 1.00 0.00 C ATOM 510 O ARG X 141 -3.458 -12.830 0.339 1.00 0.00 O ATOM 511 CB ARG X 141 -4.040 -12.477 -2.838 1.00 0.00 C ATOM 512 CG ARG X 141 -4.998 -12.070 -3.926 1.00 0.00 C ATOM 513 CD ARG X 141 -4.210 -11.467 -5.063 1.00 0.00 C ATOM 514 NE ARG X 141 -5.059 -10.900 -6.101 1.00 0.00 N ATOM 515 CZ ARG X 141 -5.638 -11.573 -7.074 1.00 0.00 C ATOM 516 NH1 ARG X 141 -5.496 -12.867 -7.181 1.00 0.00 N ATOM 517 NH2 ARG X 141 -6.362 -10.924 -7.939 1.00 0.00 N ATOM 0 H ARG X 141 -5.465 -11.363 -1.046 1.00 0.00 H new ATOM 0 HA ARG X 141 -5.169 -14.127 -1.994 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -3.539 -11.585 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -3.270 -13.116 -3.272 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -5.563 -12.934 -4.275 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -5.721 -11.350 -3.543 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -3.554 -10.689 -4.672 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -3.570 -12.233 -5.502 1.00 0.00 H new ATOM 0 HE ARG X 141 -5.220 -9.893 -6.072 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -4.928 -13.375 -6.503 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -5.953 -13.369 -7.942 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -6.472 -9.913 -7.856 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -6.819 -11.426 -8.700 1.00 0.00 H new ATOM 531 N GLN X 142 -2.704 -14.450 -0.979 1.00 0.00 N ATOM 532 CA GLN X 142 -1.567 -14.759 -0.131 1.00 0.00 C ATOM 533 C GLN X 142 -0.675 -13.517 -0.209 1.00 0.00 C ATOM 534 O GLN X 142 -0.254 -13.102 -1.290 1.00 0.00 O ATOM 535 CB GLN X 142 -0.878 -16.062 -0.593 1.00 0.00 C ATOM 536 CG GLN X 142 -0.147 -16.022 -1.955 1.00 0.00 C ATOM 537 CD GLN X 142 -1.068 -15.767 -3.126 1.00 0.00 C ATOM 538 OE1 GLN X 142 -2.108 -16.391 -3.271 1.00 0.00 O ATOM 539 NE2 GLN X 142 -0.695 -14.835 -3.963 1.00 0.00 N ATOM 0 H GLN X 142 -2.775 -15.030 -1.815 1.00 0.00 H new ATOM 0 HA GLN X 142 -1.839 -14.959 0.905 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -0.157 -16.354 0.171 1.00 0.00 H new ATOM 0 HB3 GLN X 142 -1.632 -16.848 -0.636 1.00 0.00 H new ATOM 0 HG2 GLN X 142 0.616 -15.244 -1.926 1.00 0.00 H new ATOM 0 HG3 GLN X 142 0.370 -16.969 -2.109 1.00 0.00 H new ATOM 0 HE21 GLN X 142 0.180 -14.334 -3.811 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -1.279 -14.609 -4.768 1.00 0.00 H new ATOM 548 N ALA X 143 -0.437 -12.883 0.919 1.00 0.00 N ATOM 549 CA ALA X 143 0.384 -11.688 0.928 1.00 0.00 C ATOM 550 C ALA X 143 1.812 -11.995 0.515 1.00 0.00 C ATOM 551 O ALA X 143 2.434 -12.895 1.025 1.00 0.00 O ATOM 552 CB ALA X 143 0.341 -11.071 2.215 1.00 0.00 C ATOM 0 H ALA X 143 -0.794 -13.168 1.831 1.00 0.00 H new ATOM 0 HA ALA X 143 -0.021 -10.989 0.196 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.961 -10.175 2.210 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.687 -10.799 2.454 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.716 -11.767 2.965 1.00 0.00 H new ATOM 558 N LEU X 144 2.319 -11.237 -0.427 1.00 0.00 N ATOM 559 CA LEU X 144 3.671 -11.427 -0.938 1.00 0.00 C ATOM 560 C LEU X 144 4.654 -10.610 -0.132 1.00 0.00 C ATOM 561 O LEU X 144 4.613 -9.381 -0.161 1.00 0.00 O ATOM 562 CB LEU X 144 3.656 -11.026 -2.396 1.00 0.00 C ATOM 563 CG LEU X 144 2.945 -12.076 -3.264 1.00 0.00 C ATOM 564 CD1 LEU X 144 2.836 -11.537 -4.643 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.687 -13.392 -3.353 1.00 0.00 C ATOM 0 H LEU X 144 1.812 -10.469 -0.866 1.00 0.00 H new ATOM 0 HA LEU X 144 3.989 -12.466 -0.849 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.155 -10.064 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.679 -10.894 -2.748 1.00 0.00 H new ATOM 0 HG LEU X 144 1.978 -12.270 -2.799 1.00 0.00 H new ATOM 0 HD11 LEU X 144 2.334 -12.265 -5.280 1.00 0.00 H new ATOM 0 HD12 LEU X 144 2.261 -10.611 -4.627 1.00 0.00 H new ATOM 0 HD13 LEU X 144 3.833 -11.338 -5.036 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.126 -14.084 -3.981 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.673 -13.225 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU X 144 3.797 -13.816 -2.355 1.00 0.00 H new ATOM 577 N ARG X 145 5.529 -11.277 0.610 1.00 0.00 N ATOM 578 CA ARG X 145 6.470 -10.555 1.459 1.00 0.00 C ATOM 579 C ARG X 145 7.863 -10.484 0.964 1.00 0.00 C ATOM 580 O ARG X 145 8.610 -11.440 1.087 1.00 0.00 O ATOM 581 CB ARG X 145 6.503 -11.152 2.867 1.00 0.00 C ATOM 582 CG ARG X 145 7.369 -10.312 3.820 1.00 0.00 C ATOM 583 CD ARG X 145 7.376 -10.835 5.232 1.00 0.00 C ATOM 584 NE ARG X 145 8.161 -9.933 6.077 1.00 0.00 N ATOM 585 CZ ARG X 145 8.344 -10.100 7.373 1.00 0.00 C ATOM 586 NH1 ARG X 145 7.819 -11.126 7.985 1.00 0.00 N ATOM 587 NH2 ARG X 145 9.053 -9.236 8.050 1.00 0.00 N ATOM 0 H ARG X 145 5.608 -12.293 0.643 1.00 0.00 H new ATOM 0 HA ARG X 145 6.083 -9.536 1.454 1.00 0.00 H new ATOM 0 HB2 ARG X 145 5.488 -11.216 3.259 1.00 0.00 H new ATOM 0 HB3 ARG X 145 6.893 -12.169 2.822 1.00 0.00 H new ATOM 0 HG2 ARG X 145 8.392 -10.287 3.444 1.00 0.00 H new ATOM 0 HG3 ARG X 145 7.004 -9.285 3.822 1.00 0.00 H new ATOM 0 HD2 ARG X 145 6.356 -10.910 5.609 1.00 0.00 H new ATOM 0 HD3 ARG X 145 7.801 -11.839 5.258 1.00 0.00 H new ATOM 0 HE ARG X 145 8.595 -9.123 5.635 1.00 0.00 H new ATOM 0 HH11 ARG X 145 7.264 -11.803 7.461 1.00 0.00 H new ATOM 0 HH12 ARG X 145 7.963 -11.251 8.987 1.00 0.00 H new ATOM 0 HH21 ARG X 145 9.465 -8.432 7.577 1.00 0.00 H new ATOM 0 HH22 ARG X 145 9.194 -9.366 9.052 1.00 0.00 H new ATOM 601 N CYS X 146 8.264 -9.360 0.416 1.00 0.00 N ATOM 602 CA CYS X 146 9.640 -9.278 -0.005 1.00 0.00 C ATOM 603 C CYS X 146 10.489 -9.038 1.257 1.00 0.00 C ATOM 604 O CYS X 146 10.771 -7.910 1.658 1.00 0.00 O ATOM 605 CB CYS X 146 9.860 -8.257 -1.085 1.00 0.00 C ATOM 606 SG CYS X 146 11.615 -8.033 -1.376 1.00 0.00 S ATOM 0 H CYS X 146 7.691 -8.531 0.258 1.00 0.00 H new ATOM 0 HA CYS X 146 9.948 -10.211 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.369 -8.578 -2.004 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.408 -7.308 -0.796 1.00 0.00 H new ATOM 0 HG CYS X 146 11.809 -6.923 -2.024 1.00 0.00 H new ATOM 611 N ALA X 147 10.854 -10.143 1.886 1.00 0.00 N ATOM 612 CA ALA X 147 11.642 -10.151 3.108 1.00 0.00 C ATOM 613 C ALA X 147 13.022 -9.538 2.891 1.00 0.00 C ATOM 614 O ALA X 147 13.754 -9.302 3.837 1.00 0.00 O ATOM 615 CB ALA X 147 11.768 -11.575 3.626 1.00 0.00 C ATOM 0 H ALA X 147 10.607 -11.076 1.556 1.00 0.00 H new ATOM 0 HA ALA X 147 11.127 -9.540 3.849 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.359 -11.578 4.542 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.776 -11.976 3.833 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.260 -12.193 2.875 1.00 0.00 H new ATOM 621 N ASN X 148 13.381 -9.315 1.634 1.00 0.00 N ATOM 622 CA ASN X 148 14.666 -8.723 1.313 1.00 0.00 C ATOM 623 C ASN X 148 14.773 -7.297 1.764 1.00 0.00 C ATOM 624 O ASN X 148 15.879 -6.780 1.891 1.00 0.00 O ATOM 625 CB ASN X 148 14.918 -8.687 -0.190 1.00 0.00 C ATOM 626 CG ASN X 148 14.918 -10.029 -0.823 1.00 0.00 C ATOM 627 OD1 ASN X 148 14.205 -10.255 -1.772 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.711 -10.927 -0.316 1.00 0.00 N ATOM 0 H ASN X 148 12.801 -9.535 0.825 1.00 0.00 H new ATOM 0 HA ASN X 148 15.389 -9.354 1.830 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.154 -8.071 -0.664 1.00 0.00 H new ATOM 0 HB3 ASN X 148 15.878 -8.205 -0.378 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.747 -11.863 -0.720 1.00 0.00 H new ATOM 0 HD22 ASN X 148 16.297 -10.695 0.486 1.00 0.00 H new ATOM 635 N CYS X 149 13.639 -6.647 1.959 1.00 0.00 N ATOM 636 CA CYS X 149 13.672 -5.251 2.306 1.00 0.00 C ATOM 637 C CYS X 149 12.408 -4.661 2.924 1.00 0.00 C ATOM 638 O CYS X 149 12.424 -3.955 3.930 1.00 0.00 O ATOM 639 CB CYS X 149 13.922 -4.544 0.957 1.00 0.00 C ATOM 640 SG CYS X 149 12.729 -4.986 -0.367 1.00 0.00 S ATOM 0 H CYS X 149 12.708 -7.058 1.884 1.00 0.00 H new ATOM 0 HA CYS X 149 14.425 -5.114 3.082 1.00 0.00 H new ATOM 0 HB2 CYS X 149 13.888 -3.466 1.114 1.00 0.00 H new ATOM 0 HB3 CYS X 149 14.929 -4.785 0.616 1.00 0.00 H new ATOM 0 HG CYS X 149 12.592 -6.278 -0.414 1.00 0.00 H new ATOM 645 N LYS X 150 11.322 -4.921 2.229 1.00 0.00 N ATOM 646 CA LYS X 150 10.023 -4.333 2.543 1.00 0.00 C ATOM 647 C LYS X 150 8.916 -5.044 3.346 1.00 0.00 C ATOM 648 O LYS X 150 9.087 -5.356 4.520 1.00 0.00 O ATOM 649 CB LYS X 150 9.525 -3.725 1.228 1.00 0.00 C ATOM 650 CG LYS X 150 10.444 -2.579 0.801 1.00 0.00 C ATOM 651 CD LYS X 150 10.103 -2.035 -0.544 1.00 0.00 C ATOM 652 CE LYS X 150 11.002 -0.827 -0.860 1.00 0.00 C ATOM 653 NZ LYS X 150 12.466 -1.195 -0.911 1.00 0.00 N ATOM 0 H LYS X 150 11.307 -5.548 1.425 1.00 0.00 H new ATOM 0 HA LYS X 150 10.249 -3.645 3.357 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.498 -4.489 0.451 1.00 0.00 H new ATOM 0 HB3 LYS X 150 8.506 -3.359 1.350 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.384 -1.778 1.538 1.00 0.00 H new ATOM 0 HG3 LYS X 150 11.476 -2.930 0.795 1.00 0.00 H new ATOM 0 HD2 LYS X 150 10.235 -2.806 -1.303 1.00 0.00 H new ATOM 0 HD3 LYS X 150 9.055 -1.737 -0.571 1.00 0.00 H new ATOM 0 HE2 LYS X 150 10.705 -0.397 -1.817 1.00 0.00 H new ATOM 0 HE3 LYS X 150 10.850 -0.057 -0.104 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 12.945 -0.614 -1.628 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 12.899 -1.025 0.019 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 12.563 -2.200 -1.159 1.00 0.00 H new ATOM 667 N PHE X 151 7.761 -5.216 2.723 1.00 0.00 N ATOM 668 CA PHE X 151 6.566 -5.759 3.375 1.00 0.00 C ATOM 669 C PHE X 151 5.847 -6.946 2.761 1.00 0.00 C ATOM 670 O PHE X 151 6.140 -7.359 1.630 1.00 0.00 O ATOM 671 CB PHE X 151 5.554 -4.607 3.388 1.00 0.00 C ATOM 672 CG PHE X 151 5.739 -3.604 2.294 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.340 -3.890 1.004 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.281 -2.358 2.565 1.00 0.00 C ATOM 675 CE1 PHE X 151 5.484 -2.964 0.007 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.430 -1.426 1.564 1.00 0.00 C ATOM 677 CZ PHE X 151 6.028 -1.726 0.284 1.00 0.00 C ATOM 0 H PHE X 151 7.619 -4.982 1.740 1.00 0.00 H new ATOM 0 HA PHE X 151 6.927 -6.144 4.329 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.549 -5.023 3.316 1.00 0.00 H new ATOM 0 HB3 PHE X 151 5.619 -4.095 4.348 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.910 -4.855 0.779 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.589 -2.116 3.571 1.00 0.00 H new ATOM 0 HE1 PHE X 151 5.171 -3.202 -0.999 1.00 0.00 H new ATOM 0 HE2 PHE X 151 6.862 -0.461 1.783 1.00 0.00 H new ATOM 0 HZ PHE X 151 6.138 -0.995 -0.503 1.00 0.00 H new ATOM 687 N THR X 152 4.881 -7.462 3.531 1.00 0.00 N ATOM 688 CA THR X 152 4.026 -8.554 3.119 1.00 0.00 C ATOM 689 C THR X 152 2.766 -7.875 2.636 1.00 0.00 C ATOM 690 O THR X 152 1.920 -7.450 3.381 1.00 0.00 O ATOM 691 CB THR X 152 3.795 -9.513 4.320 1.00 0.00 C ATOM 692 OG1 THR X 152 2.818 -10.492 3.993 1.00 0.00 O ATOM 693 CG2 THR X 152 3.393 -8.835 5.582 1.00 0.00 C ATOM 0 H THR X 152 4.678 -7.119 4.470 1.00 0.00 H new ATOM 0 HA THR X 152 4.444 -9.181 2.331 1.00 0.00 H new ATOM 0 HB THR X 152 4.765 -9.973 4.506 1.00 0.00 H new ATOM 0 HG1 THR X 152 2.685 -11.089 4.758 1.00 0.00 H new ATOM 0 HG21 THR X 152 3.253 -9.579 6.366 1.00 0.00 H new ATOM 0 HG22 THR X 152 4.171 -8.133 5.882 1.00 0.00 H new ATOM 0 HG23 THR X 152 2.459 -8.295 5.424 1.00 0.00 H new ATOM 701 N CYS X 153 2.673 -7.754 1.336 1.00 0.00 N ATOM 702 CA CYS X 153 1.581 -7.005 0.738 1.00 0.00 C ATOM 703 C CYS X 153 0.590 -7.701 -0.189 1.00 0.00 C ATOM 704 O CYS X 153 0.866 -8.777 -0.733 1.00 0.00 O ATOM 705 CB CYS X 153 2.255 -5.927 -0.105 1.00 0.00 C ATOM 706 SG CYS X 153 3.365 -6.562 -1.374 1.00 0.00 S ATOM 0 H CYS X 153 3.331 -8.159 0.670 1.00 0.00 H new ATOM 0 HA CYS X 153 0.965 -6.705 1.586 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.485 -5.322 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS X 153 2.817 -5.265 0.554 1.00 0.00 H new ATOM 0 HG CYS X 153 3.784 -7.744 -1.032 1.00 0.00 H new ATOM 712 N HIS X 154 -0.543 -7.048 -0.421 1.00 0.00 N ATOM 713 CA HIS X 154 -1.517 -7.585 -1.400 1.00 0.00 C ATOM 714 C HIS X 154 -0.743 -7.661 -2.729 1.00 0.00 C ATOM 715 O HIS X 154 0.104 -6.800 -3.023 1.00 0.00 O ATOM 716 CB HIS X 154 -2.748 -6.693 -1.726 1.00 0.00 C ATOM 717 CG HIS X 154 -3.660 -6.393 -0.577 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.432 -5.370 0.346 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.848 -6.991 -0.230 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.484 -5.416 1.217 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.330 -6.374 0.884 1.00 0.00 N ATOM 0 H HIS X 154 -0.816 -6.175 0.031 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.901 -8.510 -0.970 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.390 -5.749 -2.137 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.329 -7.181 -2.508 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.644 -4.723 0.366 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.319 -7.811 -0.752 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.607 -4.757 2.064 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -6.192 -6.610 1.375 1.00 0.00 H new ATOM 729 N SER X 155 -1.051 -8.657 -3.550 1.00 0.00 N ATOM 730 CA SER X 155 -0.386 -8.802 -4.846 1.00 0.00 C ATOM 731 C SER X 155 -0.522 -7.471 -5.581 1.00 0.00 C ATOM 732 O SER X 155 0.441 -6.953 -6.136 1.00 0.00 O ATOM 733 CB SER X 155 -1.023 -9.924 -5.655 1.00 0.00 C ATOM 734 OG SER X 155 -0.933 -11.152 -4.944 1.00 0.00 O ATOM 0 H SER X 155 -1.750 -9.372 -3.348 1.00 0.00 H new ATOM 0 HA SER X 155 0.664 -9.058 -4.707 1.00 0.00 H new ATOM 0 HB2 SER X 155 -2.068 -9.688 -5.858 1.00 0.00 H new ATOM 0 HB3 SER X 155 -0.524 -10.016 -6.620 1.00 0.00 H new ATOM 0 HG SER X 155 -1.347 -11.867 -5.472 1.00 0.00 H new ATOM 740 N GLU X 156 -1.729 -6.935 -5.578 1.00 0.00 N ATOM 741 CA GLU X 156 -2.033 -5.652 -6.201 1.00 0.00 C ATOM 742 C GLU X 156 -1.209 -4.507 -5.586 1.00 0.00 C ATOM 743 O GLU X 156 -0.707 -3.643 -6.305 1.00 0.00 O ATOM 744 CB GLU X 156 -3.524 -5.334 -6.022 1.00 0.00 C ATOM 745 CG GLU X 156 -4.484 -6.216 -6.842 1.00 0.00 C ATOM 746 CD GLU X 156 -4.800 -7.591 -6.225 1.00 0.00 C ATOM 747 OE1 GLU X 156 -4.206 -7.971 -5.183 1.00 0.00 O ATOM 748 OE2 GLU X 156 -5.588 -8.312 -6.877 1.00 0.00 O ATOM 0 H GLU X 156 -2.536 -7.379 -5.140 1.00 0.00 H new ATOM 0 HA GLU X 156 -1.778 -5.732 -7.258 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -3.776 -5.434 -4.966 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -3.692 -4.292 -6.293 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -5.420 -5.675 -6.981 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -4.054 -6.370 -7.832 1.00 0.00 H new ATOM 755 N CYS X 157 -1.067 -4.512 -4.262 1.00 0.00 N ATOM 756 CA CYS X 157 -0.319 -3.479 -3.548 1.00 0.00 C ATOM 757 C CYS X 157 1.156 -3.438 -3.930 1.00 0.00 C ATOM 758 O CYS X 157 1.811 -2.413 -3.748 1.00 0.00 O ATOM 759 CB CYS X 157 -0.512 -3.626 -2.041 1.00 0.00 C ATOM 760 SG CYS X 157 -2.183 -3.243 -1.576 1.00 0.00 S ATOM 0 H CYS X 157 -1.465 -5.229 -3.656 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.728 -2.517 -3.856 1.00 0.00 H new ATOM 0 HB2 CYS X 157 -0.270 -4.644 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS X 157 0.177 -2.964 -1.516 1.00 0.00 H new ATOM 0 HG CYS X 157 -2.188 -2.667 -0.411 1.00 0.00 H new ATOM 765 N ARG X 158 1.674 -4.532 -4.483 1.00 0.00 N ATOM 766 CA ARG X 158 3.086 -4.547 -4.928 1.00 0.00 C ATOM 767 C ARG X 158 3.347 -3.398 -5.905 1.00 0.00 C ATOM 768 O ARG X 158 4.468 -2.945 -6.041 1.00 0.00 O ATOM 769 CB ARG X 158 3.471 -5.835 -5.644 1.00 0.00 C ATOM 770 CG ARG X 158 3.444 -7.073 -4.790 1.00 0.00 C ATOM 771 CD ARG X 158 3.888 -8.253 -5.613 1.00 0.00 C ATOM 772 NE ARG X 158 2.937 -8.534 -6.683 1.00 0.00 N ATOM 773 CZ ARG X 158 3.126 -9.446 -7.615 1.00 0.00 C ATOM 774 NH1 ARG X 158 4.213 -10.171 -7.611 1.00 0.00 N ATOM 775 NH2 ARG X 158 2.228 -9.628 -8.544 1.00 0.00 N ATOM 0 H ARG X 158 1.164 -5.402 -4.636 1.00 0.00 H new ATOM 0 HA ARG X 158 3.682 -4.452 -4.020 1.00 0.00 H new ATOM 0 HB2 ARG X 158 2.796 -5.979 -6.487 1.00 0.00 H new ATOM 0 HB3 ARG X 158 4.474 -5.718 -6.055 1.00 0.00 H new ATOM 0 HG2 ARG X 158 4.099 -6.949 -3.928 1.00 0.00 H new ATOM 0 HG3 ARG X 158 2.438 -7.241 -4.404 1.00 0.00 H new ATOM 0 HD2 ARG X 158 4.871 -8.054 -6.039 1.00 0.00 H new ATOM 0 HD3 ARG X 158 3.989 -9.129 -4.973 1.00 0.00 H new ATOM 0 HE ARG X 158 2.074 -7.992 -6.711 1.00 0.00 H new ATOM 0 HH11 ARG X 158 4.917 -10.031 -6.886 1.00 0.00 H new ATOM 0 HH12 ARG X 158 4.358 -10.877 -8.333 1.00 0.00 H new ATOM 0 HH21 ARG X 158 1.378 -9.064 -8.549 1.00 0.00 H new ATOM 0 HH22 ARG X 158 2.376 -10.334 -9.265 1.00 0.00 H new ATOM 789 N SER X 159 2.309 -2.952 -6.597 1.00 0.00 N ATOM 790 CA SER X 159 2.429 -1.847 -7.552 1.00 0.00 C ATOM 791 C SER X 159 3.037 -0.593 -6.909 1.00 0.00 C ATOM 792 O SER X 159 3.821 0.110 -7.532 1.00 0.00 O ATOM 793 CB SER X 159 1.058 -1.509 -8.143 1.00 0.00 C ATOM 794 OG SER X 159 0.138 -1.139 -7.128 1.00 0.00 O ATOM 0 H SER X 159 1.368 -3.337 -6.518 1.00 0.00 H new ATOM 0 HA SER X 159 3.102 -2.175 -8.344 1.00 0.00 H new ATOM 0 HB2 SER X 159 1.159 -0.694 -8.860 1.00 0.00 H new ATOM 0 HB3 SER X 159 0.673 -2.369 -8.690 1.00 0.00 H new ATOM 0 HG SER X 159 -0.255 -1.945 -6.733 1.00 0.00 H new ATOM 800 N LEU X 160 2.650 -0.312 -5.669 1.00 0.00 N ATOM 801 CA LEU X 160 3.134 0.857 -4.928 1.00 0.00 C ATOM 802 C LEU X 160 4.631 0.811 -4.580 1.00 0.00 C ATOM 803 O LEU X 160 5.178 1.764 -4.020 1.00 0.00 O ATOM 804 CB LEU X 160 2.335 0.976 -3.623 1.00 0.00 C ATOM 805 CG LEU X 160 0.813 1.108 -3.773 1.00 0.00 C ATOM 806 CD1 LEU X 160 0.203 1.311 -2.410 1.00 0.00 C ATOM 807 CD2 LEU X 160 0.440 2.267 -4.670 1.00 0.00 C ATOM 0 H LEU X 160 1.991 -0.887 -5.145 1.00 0.00 H new ATOM 0 HA LEU X 160 2.993 1.717 -5.583 1.00 0.00 H new ATOM 0 HB2 LEU X 160 2.545 0.099 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU X 160 2.702 1.843 -3.074 1.00 0.00 H new ATOM 0 HG LEU X 160 0.432 0.195 -4.231 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -0.879 1.406 -2.506 1.00 0.00 H new ATOM 0 HD12 LEU X 160 0.437 0.456 -1.776 1.00 0.00 H new ATOM 0 HD13 LEU X 160 0.608 2.218 -1.961 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -0.645 2.329 -4.752 1.00 0.00 H new ATOM 0 HD22 LEU X 160 0.825 3.194 -4.246 1.00 0.00 H new ATOM 0 HD23 LEU X 160 0.871 2.115 -5.660 1.00 0.00 H new ATOM 819 N ILE X 161 5.300 -0.288 -4.901 1.00 0.00 N ATOM 820 CA ILE X 161 6.729 -0.420 -4.621 1.00 0.00 C ATOM 821 C ILE X 161 7.525 0.359 -5.668 1.00 0.00 C ATOM 822 O ILE X 161 7.665 -0.055 -6.810 1.00 0.00 O ATOM 823 CB ILE X 161 7.183 -1.886 -4.565 1.00 0.00 C ATOM 824 CG1 ILE X 161 6.398 -2.622 -3.464 1.00 0.00 C ATOM 825 CG2 ILE X 161 8.670 -1.919 -4.248 1.00 0.00 C ATOM 826 CD1 ILE X 161 6.800 -4.079 -3.245 1.00 0.00 C ATOM 0 H ILE X 161 4.881 -1.100 -5.354 1.00 0.00 H new ATOM 0 HA ILE X 161 6.919 -0.002 -3.632 1.00 0.00 H new ATOM 0 HB ILE X 161 6.997 -2.376 -5.521 1.00 0.00 H new ATOM 0 HG12 ILE X 161 6.525 -2.081 -2.526 1.00 0.00 H new ATOM 0 HG13 ILE X 161 5.337 -2.587 -3.711 1.00 0.00 H new ATOM 0 HG21 ILE X 161 9.010 -2.954 -4.204 1.00 0.00 H new ATOM 0 HG22 ILE X 161 9.220 -1.389 -5.026 1.00 0.00 H new ATOM 0 HG23 ILE X 161 8.848 -1.438 -3.286 1.00 0.00 H new ATOM 0 HD11 ILE X 161 6.190 -4.509 -2.450 1.00 0.00 H new ATOM 0 HD12 ILE X 161 6.645 -4.641 -4.166 1.00 0.00 H new ATOM 0 HD13 ILE X 161 7.852 -4.128 -2.962 1.00 0.00 H new ATOM 838 N GLN X 162 8.034 1.503 -5.247 1.00 0.00 N ATOM 839 CA GLN X 162 8.811 2.398 -6.103 1.00 0.00 C ATOM 840 C GLN X 162 10.112 1.854 -6.714 1.00 0.00 C ATOM 841 O GLN X 162 10.474 2.265 -7.811 1.00 0.00 O ATOM 842 CB GLN X 162 9.102 3.692 -5.343 1.00 0.00 C ATOM 843 CG GLN X 162 7.845 4.508 -5.047 1.00 0.00 C ATOM 844 CD GLN X 162 8.135 5.738 -4.220 1.00 0.00 C ATOM 845 OE1 GLN X 162 9.090 6.455 -4.462 1.00 0.00 O ATOM 846 NE2 GLN X 162 7.309 5.985 -3.235 1.00 0.00 N ATOM 0 H GLN X 162 7.922 1.845 -4.293 1.00 0.00 H new ATOM 0 HA GLN X 162 8.170 2.550 -6.972 1.00 0.00 H new ATOM 0 HB2 GLN X 162 9.601 3.451 -4.404 1.00 0.00 H new ATOM 0 HB3 GLN X 162 9.794 4.300 -5.925 1.00 0.00 H new ATOM 0 HG2 GLN X 162 7.380 4.807 -5.987 1.00 0.00 H new ATOM 0 HG3 GLN X 162 7.125 3.882 -4.521 1.00 0.00 H new ATOM 0 HE21 GLN X 162 6.520 5.362 -3.063 1.00 0.00 H new ATOM 0 HE22 GLN X 162 7.454 6.801 -2.640 1.00 0.00 H new ATOM 855 N LEU X 163 10.826 0.960 -6.034 1.00 0.00 N ATOM 856 CA LEU X 163 12.090 0.445 -6.589 1.00 0.00 C ATOM 857 C LEU X 163 12.538 -0.899 -5.984 1.00 0.00 C ATOM 858 O LEU X 163 11.771 -1.567 -5.298 1.00 0.00 O ATOM 859 CB LEU X 163 13.214 1.492 -6.362 1.00 0.00 C ATOM 860 CG LEU X 163 13.750 1.769 -4.938 1.00 0.00 C ATOM 861 CD1 LEU X 163 14.755 2.890 -5.048 1.00 0.00 C ATOM 862 CD2 LEU X 163 12.705 2.170 -3.909 1.00 0.00 C ATOM 0 H LEU X 163 10.567 0.581 -5.123 1.00 0.00 H new ATOM 0 HA LEU X 163 11.908 0.270 -7.649 1.00 0.00 H new ATOM 0 HB2 LEU X 163 14.064 1.189 -6.973 1.00 0.00 H new ATOM 0 HB3 LEU X 163 12.856 2.441 -6.762 1.00 0.00 H new ATOM 0 HG LEU X 163 14.168 0.829 -4.578 1.00 0.00 H new ATOM 0 HD11 LEU X 163 15.158 3.116 -4.061 1.00 0.00 H new ATOM 0 HD12 LEU X 163 15.566 2.588 -5.710 1.00 0.00 H new ATOM 0 HD13 LEU X 163 14.268 3.777 -5.453 1.00 0.00 H new ATOM 0 HD21 LEU X 163 13.188 2.340 -2.947 1.00 0.00 H new ATOM 0 HD22 LEU X 163 12.208 3.085 -4.232 1.00 0.00 H new ATOM 0 HD23 LEU X 163 11.968 1.373 -3.809 1.00 0.00 H new ATOM 874 N ASP X 164 13.791 -1.254 -6.261 1.00 0.00 N ATOM 875 CA ASP X 164 14.473 -2.485 -5.823 1.00 0.00 C ATOM 876 C ASP X 164 14.479 -2.725 -4.305 1.00 0.00 C ATOM 877 O ASP X 164 13.943 -1.924 -3.527 1.00 0.00 O ATOM 878 CB ASP X 164 15.955 -2.382 -6.218 1.00 0.00 C ATOM 879 CG ASP X 164 16.176 -2.171 -7.703 1.00 0.00 C ATOM 880 OD1 ASP X 164 15.727 -1.110 -8.191 1.00 0.00 O ATOM 881 OD2 ASP X 164 17.124 -2.825 -8.177 1.00 0.00 O ATOM 0 H ASP X 164 14.397 -0.662 -6.828 1.00 0.00 H new ATOM 0 HA ASP X 164 13.922 -3.298 -6.296 1.00 0.00 H new ATOM 0 HB2 ASP X 164 16.411 -1.557 -5.671 1.00 0.00 H new ATOM 0 HB3 ASP X 164 16.469 -3.292 -5.909 1.00 0.00 H new ATOM 886 N CYS X 165 15.096 -3.824 -3.870 1.00 0.00 N ATOM 887 CA CYS X 165 15.189 -4.116 -2.452 1.00 0.00 C ATOM 888 C CYS X 165 16.173 -3.142 -1.765 1.00 0.00 C ATOM 889 O CYS X 165 17.377 -3.392 -1.677 1.00 0.00 O ATOM 890 CB CYS X 165 15.690 -5.557 -2.271 1.00 0.00 C ATOM 891 SG CYS X 165 14.770 -6.814 -3.121 1.00 0.00 S ATOM 0 H CYS X 165 15.533 -4.517 -4.478 1.00 0.00 H new ATOM 0 HA CYS X 165 14.205 -3.999 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.726 -5.605 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS X 165 15.687 -5.790 -1.206 1.00 0.00 H new ATOM 0 HG CYS X 165 13.505 -6.514 -3.101 1.00 0.00 H new ATOM 896 N ARG X 166 15.634 -2.028 -1.308 1.00 0.00 N ATOM 897 CA ARG X 166 16.400 -0.959 -0.677 1.00 0.00 C ATOM 898 C ARG X 166 15.841 -0.674 0.704 1.00 0.00 C ATOM 899 O ARG X 166 16.285 0.323 1.292 1.00 0.00 O ATOM 900 CB ARG X 166 16.257 0.296 -1.546 1.00 0.00 C ATOM 901 CG ARG X 166 16.831 0.110 -2.956 1.00 0.00 C ATOM 902 CD ARG X 166 18.355 -0.076 -2.953 1.00 0.00 C ATOM 903 NE ARG X 166 18.852 -0.298 -4.313 1.00 0.00 N ATOM 904 CZ ARG X 166 18.934 -1.486 -4.892 1.00 0.00 C ATOM 905 NH1 ARG X 166 18.588 -2.571 -4.254 1.00 0.00 N ATOM 906 NH2 ARG X 166 19.363 -1.583 -6.120 1.00 0.00 N ATOM 907 OXT ARG X 166 14.728 -1.217 0.900 1.00 0.00 O ATOM 0 H ARG X 166 14.634 -1.833 -1.364 1.00 0.00 H new ATOM 0 HA ARG X 166 17.446 -1.249 -0.583 1.00 0.00 H new ATOM 0 HB2 ARG X 166 15.203 0.563 -1.620 1.00 0.00 H new ATOM 0 HB3 ARG X 166 16.764 1.129 -1.059 1.00 0.00 H new ATOM 0 HG2 ARG X 166 16.364 -0.757 -3.423 1.00 0.00 H new ATOM 0 HG3 ARG X 166 16.576 0.977 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG X 166 18.833 0.805 -2.525 1.00 0.00 H new ATOM 0 HD3 ARG X 166 18.622 -0.922 -2.320 1.00 0.00 H new ATOM 0 HE ARG X 166 19.155 0.515 -4.849 1.00 0.00 H new ATOM 0 HH11 ARG X 166 18.248 -2.512 -3.294 1.00 0.00 H new ATOM 0 HH12 ARG X 166 18.658 -3.478 -4.715 1.00 0.00 H new ATOM 0 HH21 ARG X 166 19.635 -0.744 -6.633 1.00 0.00 H new ATOM 0 HH22 ARG X 166 19.427 -2.498 -6.567 1.00 0.00 H new