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 -141:sc= 0.525 USER MOD Set 1.2: X 135 CYS SG : rot 180:sc= 1.7 USER MOD Set 1.3: X 154 HIS : +bothHN:sc= -1.07 K(o=0.23,f=-12!) USER MOD Set 1.4: X 157 CYS SG : rot -149:sc= -0.917 USER MOD Set 2.1: X 118 HIS : no HD1:sc= -2.82 K(o=-9.6,f=-20!) USER MOD Set 2.2: X 146 CYS SG : rot 174:sc= 1.32 USER MOD Set 2.3: X 148 ASN : amide:sc= -2.4! C(o=-9.6!,f=-12!) USER MOD Set 2.4: X 149 CYS SG : rot -46:sc= -4.33! USER MOD Set 2.5: X 150 LYS NZ :NH3+ -136:sc= 0.604 (180deg=-0.277) USER MOD Set 2.6: X 165 CYS SG : rot -56:sc= -1.94! USER MOD Single : X 142 GLN : amide:sc= 0.818 K(o=0.82,f=0) USER MOD Single : X 152 THR OG1 : rot -170:sc= -0.0329 USER MOD Single : X 153 CYS SG : rot -37:sc= 0.154 USER MOD Single : X 155 SER OG : rot 180:sc= 0 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 12.571 -7.051 -5.497 1.00 0.00 N ATOM 153 CA HIS X 118 11.838 -7.757 -4.437 1.00 0.00 C ATOM 154 C HIS X 118 11.402 -9.174 -4.766 1.00 0.00 C ATOM 155 O HIS X 118 10.600 -9.381 -5.679 1.00 0.00 O ATOM 156 CB HIS X 118 10.548 -7.050 -4.095 1.00 0.00 C ATOM 157 CG HIS X 118 10.704 -5.678 -3.540 1.00 0.00 C ATOM 158 ND1 HIS X 118 11.546 -5.372 -2.474 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.047 -4.525 -3.882 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.368 -4.049 -2.241 1.00 0.00 C ATOM 161 NE2 HIS X 118 10.471 -3.538 -3.069 1.00 0.00 N ATOM 0 HA HIS X 118 12.568 -7.775 -3.628 1.00 0.00 H new ATOM 0 HB2 HIS X 118 9.934 -6.993 -4.994 1.00 0.00 H new ATOM 0 HB3 HIS X 118 10.001 -7.656 -3.373 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.314 -4.425 -4.669 1.00 0.00 H new ATOM 0 HE1 HIS X 118 11.889 -3.486 -1.481 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.156 -2.568 -3.088 1.00 0.00 H new ATOM 169 N ARG X 119 11.895 -10.160 -4.020 1.00 0.00 N ATOM 170 CA ARG X 119 11.470 -11.537 -4.282 1.00 0.00 C ATOM 171 C ARG X 119 9.978 -11.719 -4.003 1.00 0.00 C ATOM 172 O ARG X 119 9.318 -12.450 -4.723 1.00 0.00 O ATOM 173 CB ARG X 119 12.318 -12.583 -3.554 1.00 0.00 C ATOM 174 CG ARG X 119 12.279 -12.539 -2.041 1.00 0.00 C ATOM 175 CD ARG X 119 13.142 -13.673 -1.484 1.00 0.00 C ATOM 176 NE ARG X 119 14.561 -13.506 -1.802 1.00 0.00 N ATOM 177 CZ ARG X 119 15.495 -14.391 -1.511 1.00 0.00 C ATOM 178 NH1 ARG X 119 15.178 -15.506 -0.913 1.00 0.00 N ATOM 179 NH2 ARG X 119 16.740 -14.161 -1.815 1.00 0.00 N ATOM 0 H ARG X 119 12.563 -10.043 -3.258 1.00 0.00 H new ATOM 0 HA ARG X 119 11.637 -11.712 -5.345 1.00 0.00 H new ATOM 0 HB2 ARG X 119 11.993 -13.572 -3.877 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.354 -12.467 -3.874 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.646 -11.577 -1.683 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.253 -12.640 -1.688 1.00 0.00 H new ATOM 0 HD2 ARG X 119 13.019 -13.721 -0.402 1.00 0.00 H new ATOM 0 HD3 ARG X 119 12.792 -14.623 -1.887 1.00 0.00 H new ATOM 0 HE ARG X 119 14.846 -12.651 -2.279 1.00 0.00 H new ATOM 0 HH11 ARG X 119 14.206 -15.695 -0.669 1.00 0.00 H new ATOM 0 HH12 ARG X 119 15.902 -16.188 -0.689 1.00 0.00 H new ATOM 0 HH21 ARG X 119 16.999 -13.292 -2.281 1.00 0.00 H new ATOM 0 HH22 ARG X 119 17.456 -14.850 -1.587 1.00 0.00 H new ATOM 193 N PHE X 120 9.459 -11.066 -2.957 1.00 0.00 N ATOM 194 CA PHE X 120 8.043 -11.161 -2.608 1.00 0.00 C ATOM 195 C PHE X 120 7.588 -12.587 -2.392 1.00 0.00 C ATOM 196 O PHE X 120 6.697 -13.093 -3.061 1.00 0.00 O ATOM 197 CB PHE X 120 7.146 -10.439 -3.608 1.00 0.00 C ATOM 198 CG PHE X 120 7.136 -8.947 -3.442 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.728 -8.380 -2.246 1.00 0.00 C ATOM 200 CD2 PHE X 120 7.488 -8.113 -4.478 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.700 -7.015 -2.081 1.00 0.00 C ATOM 202 CE2 PHE X 120 7.448 -6.740 -4.314 1.00 0.00 C ATOM 203 CZ PHE X 120 7.065 -6.196 -3.111 1.00 0.00 C ATOM 0 H PHE X 120 10.003 -10.465 -2.338 1.00 0.00 H new ATOM 0 HA PHE X 120 7.941 -10.647 -1.652 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.475 -10.681 -4.619 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.128 -10.814 -3.506 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.427 -9.020 -1.430 1.00 0.00 H new ATOM 0 HD2 PHE X 120 7.797 -8.532 -5.424 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.390 -6.591 -1.137 1.00 0.00 H new ATOM 0 HE2 PHE X 120 7.719 -6.092 -5.135 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.053 -5.124 -2.981 1.00 0.00 H new ATOM 213 N VAL X 121 8.223 -13.244 -1.447 1.00 0.00 N ATOM 214 CA VAL X 121 7.848 -14.633 -1.148 1.00 0.00 C ATOM 215 C VAL X 121 6.495 -14.708 -0.436 1.00 0.00 C ATOM 216 O VAL X 121 6.381 -14.414 0.747 1.00 0.00 O ATOM 217 CB VAL X 121 8.950 -15.433 -0.388 1.00 0.00 C ATOM 218 CG1 VAL X 121 10.054 -15.813 -1.355 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.573 -14.631 0.751 1.00 0.00 C ATOM 0 H VAL X 121 8.981 -12.865 -0.880 1.00 0.00 H new ATOM 0 HA VAL X 121 7.747 -15.127 -2.114 1.00 0.00 H new ATOM 0 HB VAL X 121 8.469 -16.315 0.036 1.00 0.00 H new ATOM 0 HG11 VAL X 121 10.825 -16.372 -0.825 1.00 0.00 H new ATOM 0 HG12 VAL X 121 9.642 -16.430 -2.153 1.00 0.00 H new ATOM 0 HG13 VAL X 121 10.490 -14.910 -1.783 1.00 0.00 H new ATOM 0 HG21 VAL X 121 10.334 -15.234 1.247 1.00 0.00 H new ATOM 0 HG22 VAL X 121 10.031 -13.726 0.351 1.00 0.00 H new ATOM 0 HG23 VAL X 121 8.800 -14.359 1.470 1.00 0.00 H new ATOM 229 N GLU X 122 5.462 -15.067 -1.186 1.00 0.00 N ATOM 230 CA GLU X 122 4.103 -15.171 -0.655 1.00 0.00 C ATOM 231 C GLU X 122 4.049 -16.068 0.585 1.00 0.00 C ATOM 232 O GLU X 122 4.615 -17.163 0.620 1.00 0.00 O ATOM 233 CB GLU X 122 3.148 -15.660 -1.751 1.00 0.00 C ATOM 234 CG GLU X 122 3.468 -17.037 -2.337 1.00 0.00 C ATOM 235 CD GLU X 122 2.526 -17.406 -3.472 1.00 0.00 C ATOM 236 OE1 GLU X 122 1.767 -16.506 -3.902 1.00 0.00 O ATOM 237 OE2 GLU X 122 2.611 -18.550 -3.950 1.00 0.00 O ATOM 0 H GLU X 122 5.538 -15.294 -2.177 1.00 0.00 H new ATOM 0 HA GLU X 122 3.781 -14.180 -0.336 1.00 0.00 H new ATOM 0 HB2 GLU X 122 2.137 -15.684 -1.344 1.00 0.00 H new ATOM 0 HB3 GLU X 122 3.148 -14.931 -2.561 1.00 0.00 H new ATOM 0 HG2 GLU X 122 4.495 -17.046 -2.701 1.00 0.00 H new ATOM 0 HG3 GLU X 122 3.401 -17.790 -1.551 1.00 0.00 H new ATOM 244 N LEU X 123 3.400 -15.582 1.631 1.00 0.00 N ATOM 245 CA LEU X 123 3.323 -16.349 2.863 1.00 0.00 C ATOM 246 C LEU X 123 2.420 -17.560 2.867 1.00 0.00 C ATOM 247 O LEU X 123 1.280 -17.545 2.418 1.00 0.00 O ATOM 248 CB LEU X 123 2.949 -15.477 4.045 1.00 0.00 C ATOM 249 CG LEU X 123 4.011 -14.482 4.496 1.00 0.00 C ATOM 250 CD1 LEU X 123 3.488 -13.950 5.763 1.00 0.00 C ATOM 251 CD2 LEU X 123 5.370 -15.118 4.733 1.00 0.00 C ATOM 0 H LEU X 123 2.928 -14.678 1.653 1.00 0.00 H new ATOM 0 HA LEU X 123 4.339 -16.736 2.947 1.00 0.00 H new ATOM 0 HB2 LEU X 123 2.044 -14.924 3.793 1.00 0.00 H new ATOM 0 HB3 LEU X 123 2.703 -16.124 4.887 1.00 0.00 H new ATOM 0 HG LEU X 123 4.179 -13.727 3.728 1.00 0.00 H new ATOM 0 HD11 LEU X 123 4.189 -13.220 6.168 1.00 0.00 H new ATOM 0 HD12 LEU X 123 2.525 -13.470 5.586 1.00 0.00 H new ATOM 0 HD13 LEU X 123 3.362 -14.765 6.475 1.00 0.00 H new ATOM 0 HD21 LEU X 123 6.079 -14.354 5.052 1.00 0.00 H new ATOM 0 HD22 LEU X 123 5.285 -15.880 5.508 1.00 0.00 H new ATOM 0 HD23 LEU X 123 5.723 -15.577 3.810 1.00 0.00 H new ATOM 330 N PRO X 129 -7.670 -14.715 7.545 1.00 0.00 N ATOM 331 CA PRO X 129 -7.085 -13.485 7.010 1.00 0.00 C ATOM 332 C PRO X 129 -5.569 -13.413 7.121 1.00 0.00 C ATOM 333 O PRO X 129 -4.918 -14.233 7.771 1.00 0.00 O ATOM 334 CB PRO X 129 -7.630 -12.415 7.965 1.00 0.00 C ATOM 335 CG PRO X 129 -8.872 -12.965 8.469 1.00 0.00 C ATOM 336 CD PRO X 129 -8.515 -14.416 8.711 1.00 0.00 C ATOM 0 HA PRO X 129 -7.326 -13.389 5.951 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.929 -12.214 8.775 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -7.797 -11.471 7.447 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -9.194 -12.468 9.384 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -9.683 -12.862 7.748 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -7.980 -14.554 9.650 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -9.398 -15.054 8.750 1.00 0.00 H new ATOM 344 N GLY X 130 -5.026 -12.376 6.519 1.00 0.00 N ATOM 345 CA GLY X 130 -3.607 -12.109 6.556 1.00 0.00 C ATOM 346 C GLY X 130 -3.672 -10.612 6.458 1.00 0.00 C ATOM 347 O GLY X 130 -4.730 -10.123 6.091 1.00 0.00 O ATOM 0 H GLY X 130 -5.562 -11.691 5.987 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -3.133 -12.455 7.475 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -3.067 -12.566 5.727 1.00 0.00 H new ATOM 351 N TRP X 131 -2.620 -9.883 6.773 1.00 0.00 N ATOM 352 CA TRP X 131 -2.672 -8.423 6.720 1.00 0.00 C ATOM 353 C TRP X 131 -1.546 -7.801 5.885 1.00 0.00 C ATOM 354 O TRP X 131 -0.393 -8.184 6.035 1.00 0.00 O ATOM 355 CB TRP X 131 -2.589 -7.945 8.170 1.00 0.00 C ATOM 356 CG TRP X 131 -3.797 -8.426 8.957 1.00 0.00 C ATOM 357 CD1 TRP X 131 -3.935 -9.602 9.646 1.00 0.00 C ATOM 358 CD2 TRP X 131 -5.042 -7.729 9.137 1.00 0.00 C ATOM 359 NE1 TRP X 131 -5.179 -9.687 10.212 1.00 0.00 N ATOM 360 CE2 TRP X 131 -5.878 -8.549 9.927 1.00 0.00 C ATOM 361 CE3 TRP X 131 -5.530 -6.496 8.713 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -7.164 -8.167 10.292 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -6.803 -6.109 9.079 1.00 0.00 C ATOM 364 CH2 TRP X 131 -7.609 -6.944 9.866 1.00 0.00 C ATOM 0 H TRP X 131 -1.722 -10.267 7.067 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.593 -8.110 6.228 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.675 -8.319 8.631 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -2.539 -6.857 8.198 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -3.168 -10.358 9.731 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -5.528 -10.474 10.759 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -4.918 -5.848 8.103 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -7.790 -8.812 10.891 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -7.183 -5.151 8.755 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -8.600 -6.616 10.142 1.00 0.00 H new ATOM 375 N CYS X 132 -1.880 -6.859 5.009 1.00 0.00 N ATOM 376 CA CYS X 132 -0.882 -6.173 4.188 1.00 0.00 C ATOM 377 C CYS X 132 -0.241 -5.152 5.127 1.00 0.00 C ATOM 378 O CYS X 132 -0.900 -4.172 5.452 1.00 0.00 O ATOM 379 CB CYS X 132 -1.584 -5.489 3.012 1.00 0.00 C ATOM 380 SG CYS X 132 -0.553 -4.461 1.943 1.00 0.00 S ATOM 0 H CYS X 132 -2.839 -6.550 4.847 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.134 -6.843 3.765 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.049 -6.260 2.398 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.388 -4.869 3.409 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.215 -3.399 1.592 1.00 0.00 H new ATOM 385 N ASP X 133 1.015 -5.347 5.524 1.00 0.00 N ATOM 386 CA ASP X 133 1.688 -4.424 6.474 1.00 0.00 C ATOM 387 C ASP X 133 1.509 -2.990 6.006 1.00 0.00 C ATOM 388 O ASP X 133 1.200 -2.086 6.773 1.00 0.00 O ATOM 389 CB ASP X 133 3.191 -4.697 6.515 1.00 0.00 C ATOM 390 CG ASP X 133 3.534 -6.114 6.955 1.00 0.00 C ATOM 391 OD1 ASP X 133 2.723 -6.725 7.669 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.684 -6.534 6.657 1.00 0.00 O ATOM 0 H ASP X 133 1.595 -6.126 5.213 1.00 0.00 H new ATOM 0 HA ASP X 133 1.247 -4.578 7.459 1.00 0.00 H new ATOM 0 HB2 ASP X 133 3.613 -4.519 5.526 1.00 0.00 H new ATOM 0 HB3 ASP X 133 3.664 -3.988 7.195 1.00 0.00 H new ATOM 397 N LEU X 134 1.703 -2.820 4.715 1.00 0.00 N ATOM 398 CA LEU X 134 1.552 -1.549 4.039 1.00 0.00 C ATOM 399 C LEU X 134 0.140 -0.941 4.187 1.00 0.00 C ATOM 400 O LEU X 134 -0.009 0.231 4.522 1.00 0.00 O ATOM 401 CB LEU X 134 1.875 -1.803 2.567 1.00 0.00 C ATOM 402 CG LEU X 134 1.319 -0.839 1.529 1.00 0.00 C ATOM 403 CD1 LEU X 134 1.850 0.564 1.686 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.685 -1.380 0.186 1.00 0.00 C ATOM 0 H LEU X 134 1.977 -3.580 4.092 1.00 0.00 H new ATOM 0 HA LEU X 134 2.224 -0.818 4.489 1.00 0.00 H new ATOM 0 HB2 LEU X 134 2.960 -1.815 2.462 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.520 -2.802 2.316 1.00 0.00 H new ATOM 0 HG LEU X 134 0.239 -0.765 1.656 1.00 0.00 H new ATOM 0 HD11 LEU X 134 1.417 1.205 0.918 1.00 0.00 H new ATOM 0 HD12 LEU X 134 1.582 0.946 2.671 1.00 0.00 H new ATOM 0 HD13 LEU X 134 2.935 0.556 1.583 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.304 -0.716 -0.590 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.770 -1.448 0.104 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.249 -2.371 0.062 1.00 0.00 H new ATOM 416 N CYS X 135 -0.885 -1.731 3.899 1.00 0.00 N ATOM 417 CA CYS X 135 -2.264 -1.246 3.977 1.00 0.00 C ATOM 418 C CYS X 135 -2.921 -1.207 5.359 1.00 0.00 C ATOM 419 O CYS X 135 -3.794 -0.382 5.627 1.00 0.00 O ATOM 420 CB CYS X 135 -3.148 -2.134 3.090 1.00 0.00 C ATOM 421 SG CYS X 135 -3.019 -1.815 1.353 1.00 0.00 S ATOM 0 H CYS X 135 -0.793 -2.705 3.611 1.00 0.00 H new ATOM 0 HA CYS X 135 -2.190 -0.207 3.658 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -2.890 -3.177 3.273 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -4.187 -2.005 3.392 1.00 0.00 H new ATOM 0 HG CYS X 135 -3.805 -2.622 0.704 1.00 0.00 H new ATOM 426 N GLY X 136 -2.542 -2.145 6.202 1.00 0.00 N ATOM 427 CA GLY X 136 -3.126 -2.267 7.526 1.00 0.00 C ATOM 428 C GLY X 136 -4.440 -3.024 7.395 1.00 0.00 C ATOM 429 O GLY X 136 -5.141 -3.260 8.368 1.00 0.00 O ATOM 0 H GLY X 136 -1.826 -2.841 5.993 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.447 -2.796 8.194 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.296 -1.281 7.959 1.00 0.00 H new ATOM 433 N ARG X 137 -4.769 -3.384 6.157 1.00 0.00 N ATOM 434 CA ARG X 137 -5.992 -4.106 5.812 1.00 0.00 C ATOM 435 C ARG X 137 -5.760 -5.560 5.403 1.00 0.00 C ATOM 436 O ARG X 137 -4.653 -5.948 5.030 1.00 0.00 O ATOM 437 CB ARG X 137 -6.614 -3.363 4.646 1.00 0.00 C ATOM 438 CG ARG X 137 -7.109 -1.977 5.024 1.00 0.00 C ATOM 439 CD ARG X 137 -7.428 -1.196 3.785 1.00 0.00 C ATOM 440 NE ARG X 137 -6.225 -0.748 3.073 1.00 0.00 N ATOM 441 CZ ARG X 137 -5.630 0.417 3.281 1.00 0.00 C ATOM 442 NH1 ARG X 137 -6.111 1.260 4.154 1.00 0.00 N ATOM 443 NH2 ARG X 137 -4.558 0.734 2.614 1.00 0.00 N ATOM 0 H ARG X 137 -4.182 -3.178 5.349 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.630 -4.142 6.695 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.880 -3.275 3.845 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.447 -3.946 4.253 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -7.996 -2.057 5.653 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -6.350 -1.456 5.608 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.032 -1.811 3.118 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -8.031 -0.328 4.052 1.00 0.00 H new ATOM 0 HE ARG X 137 -5.822 -1.373 2.375 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -6.951 1.024 4.682 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -5.647 2.155 4.308 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -4.173 0.084 1.928 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -4.103 1.632 2.777 1.00 0.00 H new ATOM 457 N GLU X 138 -6.820 -6.347 5.471 1.00 0.00 N ATOM 458 CA GLU X 138 -6.804 -7.769 5.134 1.00 0.00 C ATOM 459 C GLU X 138 -6.407 -8.100 3.690 1.00 0.00 C ATOM 460 O GLU X 138 -6.919 -7.508 2.740 1.00 0.00 O ATOM 461 CB GLU X 138 -8.204 -8.364 5.333 1.00 0.00 C ATOM 462 CG GLU X 138 -8.719 -8.398 6.772 1.00 0.00 C ATOM 463 CD GLU X 138 -9.474 -7.121 7.189 1.00 0.00 C ATOM 464 OE1 GLU X 138 -9.277 -6.058 6.546 1.00 0.00 O ATOM 465 OE2 GLU X 138 -10.319 -7.253 8.099 1.00 0.00 O ATOM 0 H GLU X 138 -7.737 -6.013 5.768 1.00 0.00 H new ATOM 0 HA GLU X 138 -6.047 -8.190 5.796 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -8.909 -7.793 4.729 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -8.203 -9.382 4.944 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -9.380 -9.256 6.892 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -7.876 -8.548 7.447 1.00 0.00 H new ATOM 472 N VAL X 139 -5.537 -9.086 3.528 1.00 0.00 N ATOM 473 CA VAL X 139 -5.102 -9.547 2.204 1.00 0.00 C ATOM 474 C VAL X 139 -5.913 -10.767 1.759 1.00 0.00 C ATOM 475 O VAL X 139 -5.771 -11.860 2.291 1.00 0.00 O ATOM 476 CB VAL X 139 -3.585 -9.897 2.151 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.787 -8.661 2.253 1.00 0.00 C ATOM 478 CG2 VAL X 139 -3.165 -10.825 3.278 1.00 0.00 C ATOM 0 H VAL X 139 -5.110 -9.592 4.304 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.276 -8.713 1.524 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.410 -10.404 1.202 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.726 -8.909 2.216 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.034 -7.999 1.423 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -3.010 -8.161 3.195 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -2.099 -11.038 3.196 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.367 -10.347 4.237 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.727 -11.756 3.211 1.00 0.00 H new ATOM 488 N LEU X 140 -6.792 -10.577 0.787 1.00 0.00 N ATOM 489 CA LEU X 140 -7.602 -11.693 0.296 1.00 0.00 C ATOM 490 C LEU X 140 -6.723 -12.822 -0.280 1.00 0.00 C ATOM 491 O LEU X 140 -7.043 -13.999 -0.142 1.00 0.00 O ATOM 492 CB LEU X 140 -8.701 -11.211 -0.687 1.00 0.00 C ATOM 493 CG LEU X 140 -8.469 -10.481 -2.034 1.00 0.00 C ATOM 494 CD1 LEU X 140 -7.770 -9.141 -1.868 1.00 0.00 C ATOM 495 CD2 LEU X 140 -7.733 -11.304 -3.057 1.00 0.00 C ATOM 0 H LEU X 140 -6.965 -9.683 0.328 1.00 0.00 H new ATOM 0 HA LEU X 140 -8.128 -12.125 1.147 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -9.285 -12.098 -0.931 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.347 -10.554 -0.105 1.00 0.00 H new ATOM 0 HG LEU X 140 -9.477 -10.309 -2.411 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -7.635 -8.677 -2.845 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -8.376 -8.490 -1.238 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -6.797 -9.294 -1.402 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -7.610 -10.723 -3.971 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -6.753 -11.578 -2.667 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -8.302 -12.208 -3.275 1.00 0.00 H new ATOM 507 N ARG X 141 -5.611 -12.464 -0.911 1.00 0.00 N ATOM 508 CA ARG X 141 -4.701 -13.458 -1.495 1.00 0.00 C ATOM 509 C ARG X 141 -3.541 -13.636 -0.492 1.00 0.00 C ATOM 510 O ARG X 141 -3.360 -12.801 0.376 1.00 0.00 O ATOM 511 CB ARG X 141 -4.152 -12.929 -2.842 1.00 0.00 C ATOM 512 CG ARG X 141 -3.276 -13.937 -3.598 1.00 0.00 C ATOM 513 CD ARG X 141 -2.644 -13.392 -4.855 1.00 0.00 C ATOM 514 NE ARG X 141 -1.939 -14.479 -5.541 1.00 0.00 N ATOM 515 CZ ARG X 141 -0.754 -14.948 -5.180 1.00 0.00 C ATOM 516 NH1 ARG X 141 -0.114 -14.467 -4.153 1.00 0.00 N ATOM 517 NH2 ARG X 141 -0.210 -15.928 -5.841 1.00 0.00 N ATOM 0 H ARG X 141 -5.313 -11.496 -1.034 1.00 0.00 H new ATOM 0 HA ARG X 141 -5.210 -14.404 -1.680 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -4.990 -12.644 -3.477 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -3.571 -12.026 -2.656 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -2.488 -14.287 -2.931 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -3.883 -14.805 -3.857 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -3.407 -12.967 -5.507 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -1.950 -12.588 -4.610 1.00 0.00 H new ATOM 0 HE ARG X 141 -2.392 -14.903 -6.351 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -0.524 -13.711 -3.605 1.00 0.00 H new ATOM 0 HH12 ARG X 141 0.797 -14.846 -3.897 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -0.696 -16.337 -6.639 1.00 0.00 H new ATOM 0 HH22 ARG X 141 0.703 -16.287 -5.561 1.00 0.00 H new ATOM 531 N GLN X 142 -2.739 -14.681 -0.642 1.00 0.00 N ATOM 532 CA GLN X 142 -1.574 -14.909 0.204 1.00 0.00 C ATOM 533 C GLN X 142 -0.629 -13.740 -0.047 1.00 0.00 C ATOM 534 O GLN X 142 -0.126 -13.547 -1.155 1.00 0.00 O ATOM 535 CB GLN X 142 -0.880 -16.215 -0.183 1.00 0.00 C ATOM 536 CG GLN X 142 -1.673 -17.462 0.160 1.00 0.00 C ATOM 537 CD GLN X 142 -1.006 -18.716 -0.353 1.00 0.00 C ATOM 538 OE1 GLN X 142 -1.473 -19.331 -1.294 1.00 0.00 O ATOM 539 NE2 GLN X 142 0.100 -19.082 0.240 1.00 0.00 N ATOM 0 H GLN X 142 -2.878 -15.397 -1.355 1.00 0.00 H new ATOM 0 HA GLN X 142 -1.863 -14.982 1.253 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -0.683 -16.206 -1.255 1.00 0.00 H new ATOM 0 HB3 GLN X 142 0.087 -16.263 0.318 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -1.791 -17.531 1.241 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -2.674 -17.384 -0.265 1.00 0.00 H new ATOM 0 HE21 GLN X 142 0.460 -18.541 1.026 1.00 0.00 H new ATOM 0 HE22 GLN X 142 0.603 -19.909 -0.083 1.00 0.00 H new ATOM 548 N ALA X 143 -0.435 -12.943 0.983 1.00 0.00 N ATOM 549 CA ALA X 143 0.415 -11.770 0.924 1.00 0.00 C ATOM 550 C ALA X 143 1.861 -12.011 0.485 1.00 0.00 C ATOM 551 O ALA X 143 2.557 -12.884 1.003 1.00 0.00 O ATOM 552 CB ALA X 143 0.377 -11.107 2.212 1.00 0.00 C ATOM 0 H ALA X 143 -0.867 -13.092 1.895 1.00 0.00 H new ATOM 0 HA ALA X 143 0.005 -11.143 0.132 1.00 0.00 H new ATOM 0 HB1 ALA X 143 1.012 -10.222 2.184 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.647 -10.812 2.439 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.738 -11.788 2.983 1.00 0.00 H new ATOM 558 N LEU X 144 2.282 -11.212 -0.483 1.00 0.00 N ATOM 559 CA LEU X 144 3.627 -11.241 -1.056 1.00 0.00 C ATOM 560 C LEU X 144 4.616 -10.617 -0.088 1.00 0.00 C ATOM 561 O LEU X 144 4.535 -9.419 0.167 1.00 0.00 O ATOM 562 CB LEU X 144 3.601 -10.437 -2.344 1.00 0.00 C ATOM 563 CG LEU X 144 2.951 -11.110 -3.560 1.00 0.00 C ATOM 564 CD1 LEU X 144 3.016 -10.155 -4.707 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.633 -12.383 -3.989 1.00 0.00 C ATOM 0 H LEU X 144 1.683 -10.503 -0.907 1.00 0.00 H new ATOM 0 HA LEU X 144 3.933 -12.269 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.076 -9.501 -2.151 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.627 -10.179 -2.605 1.00 0.00 H new ATOM 0 HG LEU X 144 1.932 -11.368 -3.272 1.00 0.00 H new ATOM 0 HD11 LEU X 144 2.560 -10.610 -5.586 1.00 0.00 H new ATOM 0 HD12 LEU X 144 2.479 -9.242 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU X 144 4.057 -9.915 -4.922 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.116 -12.799 -4.854 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.669 -12.170 -4.254 1.00 0.00 H new ATOM 0 HD23 LEU X 144 3.608 -13.103 -3.171 1.00 0.00 H new ATOM 577 N ARG X 145 5.537 -11.394 0.470 1.00 0.00 N ATOM 578 CA ARG X 145 6.453 -10.831 1.455 1.00 0.00 C ATOM 579 C ARG X 145 7.862 -10.708 1.010 1.00 0.00 C ATOM 580 O ARG X 145 8.581 -11.698 0.953 1.00 0.00 O ATOM 581 CB ARG X 145 6.426 -11.656 2.742 1.00 0.00 C ATOM 582 CG ARG X 145 7.296 -11.021 3.837 1.00 0.00 C ATOM 583 CD ARG X 145 7.234 -11.772 5.141 1.00 0.00 C ATOM 584 NE ARG X 145 8.032 -11.080 6.154 1.00 0.00 N ATOM 585 CZ ARG X 145 8.156 -11.483 7.404 1.00 0.00 C ATOM 586 NH1 ARG X 145 7.554 -12.570 7.806 1.00 0.00 N ATOM 587 NH2 ARG X 145 8.881 -10.797 8.246 1.00 0.00 N ATOM 0 H ARG X 145 5.668 -12.385 0.266 1.00 0.00 H new ATOM 0 HA ARG X 145 6.087 -9.817 1.616 1.00 0.00 H new ATOM 0 HB2 ARG X 145 5.399 -11.744 3.097 1.00 0.00 H new ATOM 0 HB3 ARG X 145 6.780 -12.666 2.535 1.00 0.00 H new ATOM 0 HG2 ARG X 145 8.330 -10.981 3.495 1.00 0.00 H new ATOM 0 HG3 ARG X 145 6.974 -9.992 4.000 1.00 0.00 H new ATOM 0 HD2 ARG X 145 6.199 -11.854 5.474 1.00 0.00 H new ATOM 0 HD3 ARG X 145 7.606 -12.787 5.004 1.00 0.00 H new ATOM 0 HE ARG X 145 8.524 -10.231 5.875 1.00 0.00 H new ATOM 0 HH11 ARG X 145 6.986 -13.110 7.153 1.00 0.00 H new ATOM 0 HH12 ARG X 145 7.652 -12.879 8.773 1.00 0.00 H new ATOM 0 HH21 ARG X 145 9.353 -9.947 7.938 1.00 0.00 H new ATOM 0 HH22 ARG X 145 8.975 -11.111 9.212 1.00 0.00 H new ATOM 601 N CYS X 146 8.307 -9.513 0.693 1.00 0.00 N ATOM 602 CA CYS X 146 9.695 -9.392 0.313 1.00 0.00 C ATOM 603 C CYS X 146 10.495 -9.357 1.621 1.00 0.00 C ATOM 604 O CYS X 146 10.808 -8.299 2.168 1.00 0.00 O ATOM 605 CB CYS X 146 9.957 -8.191 -0.541 1.00 0.00 C ATOM 606 SG CYS X 146 11.716 -8.045 -0.903 1.00 0.00 S ATOM 0 H CYS X 146 7.761 -8.652 0.689 1.00 0.00 H new ATOM 0 HA CYS X 146 9.996 -10.236 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.394 -8.269 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.609 -7.292 -0.032 1.00 0.00 H new ATOM 0 HG CYS X 146 11.907 -7.071 -1.742 1.00 0.00 H new ATOM 611 N ALA X 147 10.787 -10.541 2.128 1.00 0.00 N ATOM 612 CA ALA X 147 11.524 -10.712 3.376 1.00 0.00 C ATOM 613 C ALA X 147 12.915 -10.093 3.274 1.00 0.00 C ATOM 614 O ALA X 147 13.589 -9.890 4.273 1.00 0.00 O ATOM 615 CB ALA X 147 11.622 -12.192 3.712 1.00 0.00 C ATOM 0 H ALA X 147 10.519 -11.420 1.685 1.00 0.00 H new ATOM 0 HA ALA X 147 10.988 -10.199 4.174 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.173 -12.318 4.644 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.620 -12.607 3.823 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.143 -12.714 2.909 1.00 0.00 H new ATOM 621 N ASN X 148 13.341 -9.827 2.050 1.00 0.00 N ATOM 622 CA ASN X 148 14.643 -9.230 1.797 1.00 0.00 C ATOM 623 C ASN X 148 14.820 -7.842 2.337 1.00 0.00 C ATOM 624 O ASN X 148 15.946 -7.409 2.544 1.00 0.00 O ATOM 625 CB ASN X 148 14.990 -9.233 0.302 1.00 0.00 C ATOM 626 CG ASN X 148 15.187 -10.623 -0.259 1.00 0.00 C ATOM 627 OD1 ASN X 148 15.443 -10.800 -1.437 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.066 -11.613 0.576 1.00 0.00 N ATOM 0 H ASN X 148 12.798 -10.017 1.208 1.00 0.00 H new ATOM 0 HA ASN X 148 15.332 -9.871 2.347 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.194 -8.734 -0.251 1.00 0.00 H new ATOM 0 HB3 ASN X 148 15.899 -8.652 0.145 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.186 -12.572 0.251 1.00 0.00 H new ATOM 0 HD22 ASN X 148 14.851 -11.430 1.556 1.00 0.00 H new ATOM 635 N CYS X 149 13.733 -7.138 2.574 1.00 0.00 N ATOM 636 CA CYS X 149 13.857 -5.797 3.066 1.00 0.00 C ATOM 637 C CYS X 149 12.599 -5.219 3.699 1.00 0.00 C ATOM 638 O CYS X 149 12.624 -4.667 4.800 1.00 0.00 O ATOM 639 CB CYS X 149 14.265 -4.942 1.848 1.00 0.00 C ATOM 640 SG CYS X 149 13.121 -5.052 0.444 1.00 0.00 S ATOM 0 H CYS X 149 12.778 -7.468 2.436 1.00 0.00 H new ATOM 0 HA CYS X 149 14.588 -5.795 3.874 1.00 0.00 H new ATOM 0 HB2 CYS X 149 14.341 -3.900 2.159 1.00 0.00 H new ATOM 0 HB3 CYS X 149 15.257 -5.250 1.518 1.00 0.00 H new ATOM 0 HG CYS X 149 12.817 -6.297 0.229 1.00 0.00 H new ATOM 645 N LYS X 150 11.536 -5.289 2.931 1.00 0.00 N ATOM 646 CA LYS X 150 10.252 -4.690 3.299 1.00 0.00 C ATOM 647 C LYS X 150 9.155 -5.516 4.026 1.00 0.00 C ATOM 648 O LYS X 150 9.367 -6.021 5.120 1.00 0.00 O ATOM 649 CB LYS X 150 9.735 -3.946 2.079 1.00 0.00 C ATOM 650 CG LYS X 150 10.674 -2.800 1.705 1.00 0.00 C ATOM 651 CD LYS X 150 10.183 -2.098 0.501 1.00 0.00 C ATOM 652 CE LYS X 150 11.073 -0.887 0.142 1.00 0.00 C ATOM 653 NZ LYS X 150 12.473 -1.266 -0.294 1.00 0.00 N ATOM 0 H LYS X 150 11.527 -5.763 2.028 1.00 0.00 H new ATOM 0 HA LYS X 150 10.495 -4.042 4.141 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.642 -4.635 1.239 1.00 0.00 H new ATOM 0 HB3 LYS X 150 8.738 -3.554 2.282 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.750 -2.099 2.536 1.00 0.00 H new ATOM 0 HG3 LYS X 150 11.676 -3.188 1.523 1.00 0.00 H new ATOM 0 HD2 LYS X 150 10.157 -2.792 -0.339 1.00 0.00 H new ATOM 0 HD3 LYS X 150 9.160 -1.761 0.668 1.00 0.00 H new ATOM 0 HE2 LYS X 150 10.595 -0.320 -0.657 1.00 0.00 H new ATOM 0 HE3 LYS X 150 11.138 -0.227 1.007 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 13.162 -0.635 0.163 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 12.668 -2.249 -0.018 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 12.552 -1.174 -1.327 1.00 0.00 H new ATOM 667 N PHE X 151 7.973 -5.574 3.425 1.00 0.00 N ATOM 668 CA PHE X 151 6.789 -6.213 4.009 1.00 0.00 C ATOM 669 C PHE X 151 6.008 -7.303 3.264 1.00 0.00 C ATOM 670 O PHE X 151 6.325 -7.644 2.125 1.00 0.00 O ATOM 671 CB PHE X 151 5.798 -5.066 4.163 1.00 0.00 C ATOM 672 CG PHE X 151 5.784 -4.101 3.011 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.265 -4.470 1.780 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.261 -2.812 3.172 1.00 0.00 C ATOM 675 CE1 PHE X 151 5.237 -3.573 0.733 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.231 -1.914 2.124 1.00 0.00 C ATOM 677 CZ PHE X 151 5.716 -2.294 0.908 1.00 0.00 C ATOM 0 H PHE X 151 7.802 -5.173 2.503 1.00 0.00 H new ATOM 0 HA PHE X 151 7.180 -6.743 4.877 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.797 -5.480 4.287 1.00 0.00 H new ATOM 0 HB3 PHE X 151 6.032 -4.519 5.077 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.879 -5.469 1.640 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.661 -2.505 4.127 1.00 0.00 H new ATOM 0 HE1 PHE X 151 4.839 -3.874 -0.225 1.00 0.00 H new ATOM 0 HE2 PHE X 151 6.612 -0.913 2.260 1.00 0.00 H new ATOM 0 HZ PHE X 151 5.687 -1.590 0.090 1.00 0.00 H new ATOM 687 N THR X 152 4.960 -7.802 3.928 1.00 0.00 N ATOM 688 CA THR X 152 4.052 -8.805 3.372 1.00 0.00 C ATOM 689 C THR X 152 2.780 -8.054 2.922 1.00 0.00 C ATOM 690 O THR X 152 1.952 -7.649 3.705 1.00 0.00 O ATOM 691 CB THR X 152 3.797 -9.952 4.396 1.00 0.00 C ATOM 692 OG1 THR X 152 2.983 -10.960 3.807 1.00 0.00 O ATOM 693 CG2 THR X 152 3.130 -9.509 5.653 1.00 0.00 C ATOM 0 H THR X 152 4.718 -7.516 4.877 1.00 0.00 H new ATOM 0 HA THR X 152 4.478 -9.312 2.506 1.00 0.00 H new ATOM 0 HB THR X 152 4.786 -10.327 4.659 1.00 0.00 H new ATOM 0 HG1 THR X 152 2.697 -11.594 4.497 1.00 0.00 H new ATOM 0 HG21 THR X 152 2.989 -10.366 6.312 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.752 -8.766 6.153 1.00 0.00 H new ATOM 0 HG23 THR X 152 2.161 -9.070 5.416 1.00 0.00 H new ATOM 701 N CYS X 153 2.711 -7.796 1.630 1.00 0.00 N ATOM 702 CA CYS X 153 1.620 -7.002 1.030 1.00 0.00 C ATOM 703 C CYS X 153 0.611 -7.695 0.104 1.00 0.00 C ATOM 704 O CYS X 153 0.827 -8.824 -0.336 1.00 0.00 O ATOM 705 CB CYS X 153 2.298 -5.954 0.162 1.00 0.00 C ATOM 706 SG CYS X 153 3.275 -6.637 -1.205 1.00 0.00 S ATOM 0 H CYS X 153 3.402 -8.124 0.955 1.00 0.00 H new ATOM 0 HA CYS X 153 1.033 -6.668 1.885 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.537 -5.290 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS X 153 2.949 -5.345 0.789 1.00 0.00 H new ATOM 0 HG CYS X 153 3.859 -7.732 -0.817 1.00 0.00 H new ATOM 712 N HIS X 154 -0.470 -6.998 -0.247 1.00 0.00 N ATOM 713 CA HIS X 154 -1.433 -7.558 -1.216 1.00 0.00 C ATOM 714 C HIS X 154 -0.671 -7.728 -2.529 1.00 0.00 C ATOM 715 O HIS X 154 0.242 -6.943 -2.836 1.00 0.00 O ATOM 716 CB HIS X 154 -2.621 -6.647 -1.597 1.00 0.00 C ATOM 717 CG HIS X 154 -3.557 -6.291 -0.485 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.292 -5.308 0.467 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.804 -6.797 -0.206 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.385 -5.283 1.288 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.289 -6.164 0.895 1.00 0.00 N ATOM 0 H HIS X 154 -0.704 -6.071 0.109 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.833 -8.456 -0.745 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.224 -5.724 -2.021 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.193 -7.139 -2.383 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.456 -4.728 0.537 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.313 -7.567 -0.767 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.495 -4.631 2.142 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -6.191 -6.338 1.339 1.00 0.00 H new ATOM 729 N SER X 155 -1.043 -8.717 -3.326 1.00 0.00 N ATOM 730 CA SER X 155 -0.378 -8.895 -4.608 1.00 0.00 C ATOM 731 C SER X 155 -0.474 -7.603 -5.415 1.00 0.00 C ATOM 732 O SER X 155 0.521 -7.088 -5.904 1.00 0.00 O ATOM 733 CB SER X 155 -0.927 -10.115 -5.352 1.00 0.00 C ATOM 734 OG SER X 155 -2.339 -10.075 -5.521 1.00 0.00 O ATOM 0 H SER X 155 -1.780 -9.391 -3.118 1.00 0.00 H new ATOM 0 HA SER X 155 0.680 -9.102 -4.447 1.00 0.00 H new ATOM 0 HB2 SER X 155 -0.451 -10.181 -6.331 1.00 0.00 H new ATOM 0 HB3 SER X 155 -0.658 -11.019 -4.805 1.00 0.00 H new ATOM 0 HG SER X 155 -2.634 -10.876 -6.003 1.00 0.00 H new ATOM 740 N GLU X 156 -1.669 -7.055 -5.514 1.00 0.00 N ATOM 741 CA GLU X 156 -1.887 -5.808 -6.224 1.00 0.00 C ATOM 742 C GLU X 156 -1.086 -4.646 -5.612 1.00 0.00 C ATOM 743 O GLU X 156 -0.618 -3.766 -6.339 1.00 0.00 O ATOM 744 CB GLU X 156 -3.400 -5.518 -6.334 1.00 0.00 C ATOM 745 CG GLU X 156 -4.191 -5.385 -5.005 1.00 0.00 C ATOM 746 CD GLU X 156 -4.670 -6.741 -4.428 1.00 0.00 C ATOM 747 OE1 GLU X 156 -4.135 -7.799 -4.854 1.00 0.00 O ATOM 748 OE2 GLU X 156 -5.422 -6.696 -3.435 1.00 0.00 O ATOM 0 H GLU X 156 -2.513 -7.458 -5.107 1.00 0.00 H new ATOM 0 HA GLU X 156 -1.503 -5.912 -7.239 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -3.528 -4.594 -6.898 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -3.856 -6.315 -6.921 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -3.562 -4.887 -4.266 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -5.057 -4.744 -5.170 1.00 0.00 H new ATOM 755 N CYS X 157 -0.885 -4.663 -4.298 1.00 0.00 N ATOM 756 CA CYS X 157 -0.110 -3.628 -3.638 1.00 0.00 C ATOM 757 C CYS X 157 1.352 -3.604 -4.069 1.00 0.00 C ATOM 758 O CYS X 157 1.958 -2.534 -4.087 1.00 0.00 O ATOM 759 CB CYS X 157 -0.194 -3.750 -2.112 1.00 0.00 C ATOM 760 SG CYS X 157 -1.762 -3.246 -1.457 1.00 0.00 S ATOM 0 H CYS X 157 -1.249 -5.383 -3.673 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.559 -2.686 -3.951 1.00 0.00 H new ATOM 0 HB2 CYS X 157 -0.003 -4.784 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS X 157 0.592 -3.144 -1.662 1.00 0.00 H new ATOM 0 HG CYS X 157 -1.597 -2.757 -0.264 1.00 0.00 H new ATOM 765 N ARG X 158 1.960 -4.746 -4.386 1.00 0.00 N ATOM 766 CA ARG X 158 3.387 -4.660 -4.772 1.00 0.00 C ATOM 767 C ARG X 158 3.598 -3.807 -6.017 1.00 0.00 C ATOM 768 O ARG X 158 4.678 -3.267 -6.225 1.00 0.00 O ATOM 769 CB ARG X 158 4.148 -5.995 -4.888 1.00 0.00 C ATOM 770 CG ARG X 158 3.846 -7.004 -6.011 1.00 0.00 C ATOM 771 CD ARG X 158 4.215 -6.516 -7.426 1.00 0.00 C ATOM 772 NE ARG X 158 5.636 -6.160 -7.546 1.00 0.00 N ATOM 773 CZ ARG X 158 6.614 -7.018 -7.783 1.00 0.00 C ATOM 774 NH1 ARG X 158 6.364 -8.290 -7.932 1.00 0.00 N ATOM 775 NH2 ARG X 158 7.847 -6.594 -7.869 1.00 0.00 N ATOM 0 H ARG X 158 1.540 -5.675 -4.389 1.00 0.00 H new ATOM 0 HA ARG X 158 3.838 -4.164 -3.913 1.00 0.00 H new ATOM 0 HB2 ARG X 158 5.207 -5.749 -4.961 1.00 0.00 H new ATOM 0 HB3 ARG X 158 4.007 -6.522 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG X 158 4.387 -7.928 -5.807 1.00 0.00 H new ATOM 0 HG3 ARG X 158 2.783 -7.245 -5.989 1.00 0.00 H new ATOM 0 HD2 ARG X 158 3.977 -7.296 -8.149 1.00 0.00 H new ATOM 0 HD3 ARG X 158 3.604 -5.649 -7.679 1.00 0.00 H new ATOM 0 HE ARG X 158 5.887 -5.177 -7.438 1.00 0.00 H new ATOM 0 HH11 ARG X 158 5.405 -8.633 -7.866 1.00 0.00 H new ATOM 0 HH12 ARG X 158 7.127 -8.942 -8.114 1.00 0.00 H new ATOM 0 HH21 ARG X 158 8.054 -5.602 -7.753 1.00 0.00 H new ATOM 0 HH22 ARG X 158 8.602 -7.255 -8.052 1.00 0.00 H new ATOM 789 N SER X 159 2.582 -3.705 -6.860 1.00 0.00 N ATOM 790 CA SER X 159 2.702 -2.923 -8.090 1.00 0.00 C ATOM 791 C SER X 159 2.679 -1.424 -7.825 1.00 0.00 C ATOM 792 O SER X 159 2.930 -0.625 -8.716 1.00 0.00 O ATOM 793 CB SER X 159 1.551 -3.275 -9.026 1.00 0.00 C ATOM 794 OG SER X 159 1.682 -4.612 -9.482 1.00 0.00 O ATOM 0 H SER X 159 1.673 -4.147 -6.722 1.00 0.00 H new ATOM 0 HA SER X 159 3.662 -3.170 -8.542 1.00 0.00 H new ATOM 0 HB2 SER X 159 0.600 -3.151 -8.508 1.00 0.00 H new ATOM 0 HB3 SER X 159 1.542 -2.592 -9.876 1.00 0.00 H new ATOM 0 HG SER X 159 0.937 -4.828 -10.081 1.00 0.00 H new ATOM 800 N LEU X 160 2.394 -1.048 -6.587 1.00 0.00 N ATOM 801 CA LEU X 160 2.340 0.354 -6.202 1.00 0.00 C ATOM 802 C LEU X 160 3.686 0.841 -5.672 1.00 0.00 C ATOM 803 O LEU X 160 3.831 2.004 -5.311 1.00 0.00 O ATOM 804 CB LEU X 160 1.286 0.527 -5.103 1.00 0.00 C ATOM 805 CG LEU X 160 -0.101 -0.051 -5.416 1.00 0.00 C ATOM 806 CD1 LEU X 160 -1.041 0.294 -4.296 1.00 0.00 C ATOM 807 CD2 LEU X 160 -0.638 0.468 -6.722 1.00 0.00 C ATOM 0 H LEU X 160 2.195 -1.699 -5.828 1.00 0.00 H new ATOM 0 HA LEU X 160 2.085 0.941 -7.084 1.00 0.00 H new ATOM 0 HB2 LEU X 160 1.658 0.059 -4.192 1.00 0.00 H new ATOM 0 HB3 LEU X 160 1.177 1.591 -4.893 1.00 0.00 H new ATOM 0 HG LEU X 160 -0.011 -1.133 -5.509 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -2.029 -0.113 -4.511 1.00 0.00 H new ATOM 0 HD12 LEU X 160 -0.668 -0.131 -3.364 1.00 0.00 H new ATOM 0 HD13 LEU X 160 -1.109 1.378 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -1.621 0.036 -6.909 1.00 0.00 H new ATOM 0 HD22 LEU X 160 -0.722 1.554 -6.675 1.00 0.00 H new ATOM 0 HD23 LEU X 160 0.039 0.191 -7.530 1.00 0.00 H new ATOM 819 N ILE X 161 4.672 -0.044 -5.605 1.00 0.00 N ATOM 820 CA ILE X 161 5.982 0.346 -5.079 1.00 0.00 C ATOM 821 C ILE X 161 7.143 -0.310 -5.846 1.00 0.00 C ATOM 822 O ILE X 161 7.486 -1.473 -5.650 1.00 0.00 O ATOM 823 CB ILE X 161 6.051 0.068 -3.529 1.00 0.00 C ATOM 824 CG1 ILE X 161 7.485 0.272 -2.997 1.00 0.00 C ATOM 825 CG2 ILE X 161 5.494 -1.355 -3.201 1.00 0.00 C ATOM 826 CD1 ILE X 161 7.661 -0.046 -1.526 1.00 0.00 C ATOM 0 H ILE X 161 4.598 -1.018 -5.900 1.00 0.00 H new ATOM 0 HA ILE X 161 6.100 1.418 -5.234 1.00 0.00 H new ATOM 0 HB ILE X 161 5.416 0.790 -3.015 1.00 0.00 H new ATOM 0 HG12 ILE X 161 8.166 -0.353 -3.575 1.00 0.00 H new ATOM 0 HG13 ILE X 161 7.779 1.307 -3.170 1.00 0.00 H new ATOM 0 HG21 ILE X 161 5.550 -1.529 -2.126 1.00 0.00 H new ATOM 0 HG22 ILE X 161 4.456 -1.423 -3.526 1.00 0.00 H new ATOM 0 HG23 ILE X 161 6.087 -2.107 -3.721 1.00 0.00 H new ATOM 0 HD11 ILE X 161 8.698 0.125 -1.238 1.00 0.00 H new ATOM 0 HD12 ILE X 161 7.009 0.597 -0.934 1.00 0.00 H new ATOM 0 HD13 ILE X 161 7.402 -1.089 -1.346 1.00 0.00 H new ATOM 838 N GLN X 162 7.737 0.460 -6.746 1.00 0.00 N ATOM 839 CA GLN X 162 8.875 -0.007 -7.550 1.00 0.00 C ATOM 840 C GLN X 162 10.205 0.111 -6.787 1.00 0.00 C ATOM 841 O GLN X 162 11.271 -0.163 -7.324 1.00 0.00 O ATOM 842 CB GLN X 162 8.955 0.811 -8.843 1.00 0.00 C ATOM 843 CG GLN X 162 7.773 0.584 -9.779 1.00 0.00 C ATOM 844 CD GLN X 162 7.861 1.439 -11.023 1.00 0.00 C ATOM 845 OE1 GLN X 162 7.906 2.654 -10.948 1.00 0.00 O ATOM 846 NE2 GLN X 162 7.895 0.807 -12.169 1.00 0.00 N ATOM 0 H GLN X 162 7.453 1.419 -6.944 1.00 0.00 H new ATOM 0 HA GLN X 162 8.713 -1.061 -7.776 1.00 0.00 H new ATOM 0 HB2 GLN X 162 9.011 1.870 -8.591 1.00 0.00 H new ATOM 0 HB3 GLN X 162 9.877 0.559 -9.367 1.00 0.00 H new ATOM 0 HG2 GLN X 162 7.733 -0.467 -10.064 1.00 0.00 H new ATOM 0 HG3 GLN X 162 6.845 0.806 -9.252 1.00 0.00 H new ATOM 0 HE21 GLN X 162 7.855 -0.212 -12.191 1.00 0.00 H new ATOM 0 HE22 GLN X 162 7.961 1.334 -13.040 1.00 0.00 H new ATOM 855 N LEU X 163 10.130 0.545 -5.538 1.00 0.00 N ATOM 856 CA LEU X 163 11.320 0.718 -4.696 1.00 0.00 C ATOM 857 C LEU X 163 11.844 -0.615 -4.163 1.00 0.00 C ATOM 858 O LEU X 163 11.540 -0.987 -3.030 1.00 0.00 O ATOM 859 CB LEU X 163 11.000 1.653 -3.522 1.00 0.00 C ATOM 860 CG LEU X 163 10.618 3.093 -3.888 1.00 0.00 C ATOM 861 CD1 LEU X 163 10.420 3.874 -2.612 1.00 0.00 C ATOM 862 CD2 LEU X 163 11.690 3.767 -4.721 1.00 0.00 C ATOM 0 H LEU X 163 9.254 0.787 -5.076 1.00 0.00 H new ATOM 0 HA LEU X 163 12.100 1.157 -5.319 1.00 0.00 H new ATOM 0 HB2 LEU X 163 10.182 1.216 -2.949 1.00 0.00 H new ATOM 0 HB3 LEU X 163 11.868 1.686 -2.863 1.00 0.00 H new ATOM 0 HG LEU X 163 9.703 3.067 -4.481 1.00 0.00 H new ATOM 0 HD11 LEU X 163 10.148 4.902 -2.853 1.00 0.00 H new ATOM 0 HD12 LEU X 163 9.624 3.416 -2.025 1.00 0.00 H new ATOM 0 HD13 LEU X 163 11.345 3.870 -2.035 1.00 0.00 H new ATOM 0 HD21 LEU X 163 11.380 4.785 -4.959 1.00 0.00 H new ATOM 0 HD22 LEU X 163 12.624 3.794 -4.160 1.00 0.00 H new ATOM 0 HD23 LEU X 163 11.838 3.208 -5.645 1.00 0.00 H new ATOM 874 N ASP X 164 12.612 -1.313 -4.991 1.00 0.00 N ATOM 875 CA ASP X 164 13.210 -2.630 -4.684 1.00 0.00 C ATOM 876 C ASP X 164 14.067 -2.793 -3.425 1.00 0.00 C ATOM 877 O ASP X 164 14.194 -1.886 -2.597 1.00 0.00 O ATOM 878 CB ASP X 164 13.884 -3.201 -5.942 1.00 0.00 C ATOM 879 CG ASP X 164 12.865 -3.739 -6.944 1.00 0.00 C ATOM 880 OD1 ASP X 164 11.883 -4.344 -6.440 1.00 0.00 O ATOM 881 OD2 ASP X 164 13.258 -3.906 -8.108 1.00 0.00 O ATOM 0 H ASP X 164 12.850 -0.978 -5.925 1.00 0.00 H new ATOM 0 HA ASP X 164 12.349 -3.229 -4.388 1.00 0.00 H new ATOM 0 HB2 ASP X 164 14.483 -2.424 -6.416 1.00 0.00 H new ATOM 0 HB3 ASP X 164 14.568 -4.000 -5.656 1.00 0.00 H new ATOM 886 N CYS X 165 14.567 -4.008 -3.247 1.00 0.00 N ATOM 887 CA CYS X 165 15.336 -4.377 -2.088 1.00 0.00 C ATOM 888 C CYS X 165 16.456 -3.421 -1.666 1.00 0.00 C ATOM 889 O CYS X 165 17.378 -3.093 -2.407 1.00 0.00 O ATOM 890 CB CYS X 165 15.880 -5.789 -2.300 1.00 0.00 C ATOM 891 SG CYS X 165 14.643 -7.050 -2.519 1.00 0.00 S ATOM 0 H CYS X 165 14.443 -4.767 -3.917 1.00 0.00 H new ATOM 0 HA CYS X 165 14.642 -4.322 -1.249 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.530 -5.784 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS X 165 16.500 -6.055 -1.444 1.00 0.00 H new ATOM 0 HG CYS X 165 13.831 -7.042 -1.504 1.00 0.00 H new ATOM 896 N ARG X 166 16.290 -2.991 -0.423 1.00 0.00 N ATOM 897 CA ARG X 166 17.217 -2.076 0.261 1.00 0.00 C ATOM 898 C ARG X 166 18.630 -2.640 0.305 1.00 0.00 C ATOM 899 O ARG X 166 19.507 -1.799 0.581 1.00 0.00 O ATOM 900 CB ARG X 166 16.780 -1.856 1.712 1.00 0.00 C ATOM 901 CG ARG X 166 15.438 -1.175 1.895 1.00 0.00 C ATOM 902 CD ARG X 166 15.118 -0.972 3.391 1.00 0.00 C ATOM 903 NE ARG X 166 14.910 -2.228 4.127 1.00 0.00 N ATOM 904 CZ ARG X 166 15.840 -2.857 4.830 1.00 0.00 C ATOM 905 NH1 ARG X 166 17.056 -2.390 4.912 1.00 0.00 N ATOM 906 NH2 ARG X 166 15.541 -3.960 5.454 1.00 0.00 N ATOM 907 OXT ARG X 166 18.687 -3.863 0.548 1.00 0.00 O ATOM 0 H ARG X 166 15.497 -3.268 0.155 1.00 0.00 H new ATOM 0 HA ARG X 166 17.203 -1.143 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG X 166 16.748 -2.823 2.214 1.00 0.00 H new ATOM 0 HB3 ARG X 166 17.541 -1.260 2.216 1.00 0.00 H new ATOM 0 HG2 ARG X 166 15.444 -0.211 1.387 1.00 0.00 H new ATOM 0 HG3 ARG X 166 14.656 -1.775 1.431 1.00 0.00 H new ATOM 0 HD2 ARG X 166 15.934 -0.420 3.856 1.00 0.00 H new ATOM 0 HD3 ARG X 166 14.224 -0.356 3.482 1.00 0.00 H new ATOM 0 HE ARG X 166 13.980 -2.646 4.094 1.00 0.00 H new ATOM 0 HH11 ARG X 166 17.304 -1.526 4.430 1.00 0.00 H new ATOM 0 HH12 ARG X 166 17.758 -2.889 5.458 1.00 0.00 H new ATOM 0 HH21 ARG X 166 14.594 -4.336 5.400 1.00 0.00 H new ATOM 0 HH22 ARG X 166 16.253 -4.448 5.997 1.00 0.00 H new