USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=13 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 -144:sc= -0.607 USER MOD Set 1.2: X 135 CYS SG : rot 180:sc= 1.52 USER MOD Set 1.3: X 154 HIS : +bothHN:sc= -4.34 K(o=-3.5,f=-13!) USER MOD Set 1.4: X 157 CYS SG : rot -151:sc= -0.0869 USER MOD Set 2.1: X 118 HIS : no HD1:sc= 2.18 K(o=0.067,f=-19!) USER MOD Set 2.2: X 146 CYS SG : rot -169:sc= -0.521 USER MOD Set 2.3: X 148 ASN : amide:sc= 0.217 K(o=0.067,f=-4.8!) USER MOD Set 2.4: X 149 CYS SG : rot -27:sc= -2.79! USER MOD Set 2.5: X 165 CYS SG : rot -29:sc= 0.988 USER MOD Single : X 142 GLN :FLIP amide:sc= -0.017 F(o=-1.1!,f=-0.017) USER MOD Single : X 150 LYS NZ :NH3+ 141:sc= 0.645 (180deg=0.432) USER MOD Single : X 152 THR OG1 : rot 180:sc= 0 USER MOD Single : X 153 CYS SG : rot -29:sc= 0.254 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 12.654 -7.048 -5.098 1.00 0.00 N ATOM 153 CA HIS X 118 11.988 -7.794 -4.163 1.00 0.00 C ATOM 154 C HIS X 118 11.684 -9.226 -4.522 1.00 0.00 C ATOM 155 O HIS X 118 11.037 -9.520 -5.526 1.00 0.00 O ATOM 156 CB HIS X 118 10.729 -7.032 -4.050 1.00 0.00 C ATOM 157 CG HIS X 118 10.901 -5.589 -3.710 1.00 0.00 C ATOM 158 ND1 HIS X 118 11.706 -5.124 -2.672 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.293 -4.503 -4.262 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.578 -3.774 -2.684 1.00 0.00 C ATOM 161 NE2 HIS X 118 10.744 -3.393 -3.633 1.00 0.00 N ATOM 0 HA HIS X 118 12.593 -7.912 -3.264 1.00 0.00 H new ATOM 0 HB2 HIS X 118 10.189 -7.107 -4.994 1.00 0.00 H new ATOM 0 HB3 HIS X 118 10.105 -7.499 -3.288 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.572 -4.524 -5.066 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.089 -3.103 -2.009 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.485 -2.431 -3.854 1.00 0.00 H new ATOM 169 N ARG X 119 12.154 -10.118 -3.674 1.00 0.00 N ATOM 170 CA ARG X 119 11.936 -11.545 -3.859 1.00 0.00 C ATOM 171 C ARG X 119 10.453 -11.894 -3.772 1.00 0.00 C ATOM 172 O ARG X 119 10.001 -12.803 -4.453 1.00 0.00 O ATOM 173 CB ARG X 119 12.831 -12.376 -2.935 1.00 0.00 C ATOM 174 CG ARG X 119 12.580 -12.286 -1.427 1.00 0.00 C ATOM 175 CD ARG X 119 13.664 -13.084 -0.676 1.00 0.00 C ATOM 176 NE ARG X 119 13.713 -14.503 -1.050 1.00 0.00 N ATOM 177 CZ ARG X 119 14.586 -15.008 -1.916 1.00 0.00 C ATOM 178 NH1 ARG X 119 15.477 -14.243 -2.484 1.00 0.00 N ATOM 179 NH2 ARG X 119 14.564 -16.279 -2.209 1.00 0.00 N ATOM 0 H ARG X 119 12.694 -9.881 -2.842 1.00 0.00 H new ATOM 0 HA ARG X 119 12.241 -11.814 -4.870 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.736 -13.421 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.865 -12.085 -3.120 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.593 -11.244 -1.107 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.592 -12.680 -1.188 1.00 0.00 H new ATOM 0 HD2 ARG X 119 14.637 -12.632 -0.870 1.00 0.00 H new ATOM 0 HD3 ARG X 119 13.484 -13.005 0.396 1.00 0.00 H new ATOM 0 HE ARG X 119 13.039 -15.137 -0.621 1.00 0.00 H new ATOM 0 HH11 ARG X 119 15.508 -13.247 -2.265 1.00 0.00 H new ATOM 0 HH12 ARG X 119 16.142 -14.641 -3.147 1.00 0.00 H new ATOM 0 HH21 ARG X 119 13.874 -16.891 -1.773 1.00 0.00 H new ATOM 0 HH22 ARG X 119 15.236 -16.661 -2.874 1.00 0.00 H new ATOM 193 N PHE X 120 9.717 -11.184 -2.917 1.00 0.00 N ATOM 194 CA PHE X 120 8.268 -11.406 -2.749 1.00 0.00 C ATOM 195 C PHE X 120 7.902 -12.840 -2.392 1.00 0.00 C ATOM 196 O PHE X 120 7.177 -13.510 -3.116 1.00 0.00 O ATOM 197 CB PHE X 120 7.461 -10.984 -3.981 1.00 0.00 C ATOM 198 CG PHE X 120 7.411 -9.504 -4.213 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.799 -8.669 -3.291 1.00 0.00 C ATOM 200 CD2 PHE X 120 7.924 -8.950 -5.369 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.718 -7.319 -3.511 1.00 0.00 C ATOM 202 CE2 PHE X 120 7.833 -7.588 -5.594 1.00 0.00 C ATOM 203 CZ PHE X 120 7.237 -6.776 -4.660 1.00 0.00 C ATOM 0 H PHE X 120 10.096 -10.445 -2.324 1.00 0.00 H new ATOM 0 HA PHE X 120 8.003 -10.769 -1.905 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.889 -11.463 -4.862 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.442 -11.358 -3.878 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.381 -9.088 -2.388 1.00 0.00 H new ATOM 0 HD2 PHE X 120 8.400 -9.584 -6.103 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.245 -6.681 -2.779 1.00 0.00 H new ATOM 0 HE2 PHE X 120 8.231 -7.163 -6.504 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.177 -5.711 -4.830 1.00 0.00 H new ATOM 213 N VAL X 121 8.417 -13.328 -1.285 1.00 0.00 N ATOM 214 CA VAL X 121 8.091 -14.718 -0.889 1.00 0.00 C ATOM 215 C VAL X 121 6.650 -14.889 -0.360 1.00 0.00 C ATOM 216 O VAL X 121 6.351 -14.635 0.790 1.00 0.00 O ATOM 217 CB VAL X 121 9.150 -15.395 0.040 1.00 0.00 C ATOM 218 CG1 VAL X 121 10.383 -15.741 -0.771 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.582 -14.510 1.188 1.00 0.00 C ATOM 0 H VAL X 121 9.039 -12.824 -0.653 1.00 0.00 H new ATOM 0 HA VAL X 121 8.141 -15.271 -1.827 1.00 0.00 H new ATOM 0 HB VAL X 121 8.676 -16.284 0.457 1.00 0.00 H new ATOM 0 HG11 VAL X 121 11.123 -16.213 -0.125 1.00 0.00 H new ATOM 0 HG12 VAL X 121 10.110 -16.427 -1.573 1.00 0.00 H new ATOM 0 HG13 VAL X 121 10.804 -14.831 -1.200 1.00 0.00 H new ATOM 0 HG21 VAL X 121 10.318 -15.036 1.796 1.00 0.00 H new ATOM 0 HG22 VAL X 121 10.024 -13.594 0.795 1.00 0.00 H new ATOM 0 HG23 VAL X 121 8.716 -14.261 1.801 1.00 0.00 H new ATOM 229 N GLU X 122 5.763 -15.309 -1.249 1.00 0.00 N ATOM 230 CA GLU X 122 4.337 -15.529 -0.974 1.00 0.00 C ATOM 231 C GLU X 122 3.974 -16.261 0.353 1.00 0.00 C ATOM 232 O GLU X 122 4.736 -17.093 0.862 1.00 0.00 O ATOM 233 CB GLU X 122 3.818 -16.335 -2.170 1.00 0.00 C ATOM 234 CG GLU X 122 2.359 -16.676 -2.160 1.00 0.00 C ATOM 235 CD GLU X 122 1.967 -17.427 -3.414 1.00 0.00 C ATOM 236 OE1 GLU X 122 2.582 -18.477 -3.684 1.00 0.00 O ATOM 237 OE2 GLU X 122 1.035 -16.943 -4.094 1.00 0.00 O ATOM 0 H GLU X 122 6.016 -15.515 -2.215 1.00 0.00 H new ATOM 0 HA GLU X 122 3.875 -14.551 -0.840 1.00 0.00 H new ATOM 0 HB2 GLU X 122 4.031 -15.773 -3.079 1.00 0.00 H new ATOM 0 HB3 GLU X 122 4.386 -17.264 -2.229 1.00 0.00 H new ATOM 0 HG2 GLU X 122 2.130 -17.281 -1.283 1.00 0.00 H new ATOM 0 HG3 GLU X 122 1.769 -15.763 -2.080 1.00 0.00 H new ATOM 244 N LEU X 123 2.815 -15.916 0.917 1.00 0.00 N ATOM 245 CA LEU X 123 2.325 -16.495 2.171 1.00 0.00 C ATOM 246 C LEU X 123 1.351 -17.661 2.040 1.00 0.00 C ATOM 247 O LEU X 123 0.521 -17.704 1.151 1.00 0.00 O ATOM 248 CB LEU X 123 1.588 -15.420 2.974 1.00 0.00 C ATOM 249 CG LEU X 123 2.329 -14.763 4.134 1.00 0.00 C ATOM 250 CD1 LEU X 123 1.385 -13.830 4.813 1.00 0.00 C ATOM 251 CD2 LEU X 123 2.797 -15.791 5.152 1.00 0.00 C ATOM 0 H LEU X 123 2.185 -15.222 0.514 1.00 0.00 H new ATOM 0 HA LEU X 123 3.227 -16.877 2.650 1.00 0.00 H new ATOM 0 HB2 LEU X 123 1.286 -14.634 2.282 1.00 0.00 H new ATOM 0 HB3 LEU X 123 0.675 -15.865 3.369 1.00 0.00 H new ATOM 0 HG LEU X 123 3.204 -14.244 3.741 1.00 0.00 H new ATOM 0 HD11 LEU X 123 1.890 -13.345 5.649 1.00 0.00 H new ATOM 0 HD12 LEU X 123 1.048 -13.073 4.104 1.00 0.00 H new ATOM 0 HD13 LEU X 123 0.525 -14.388 5.183 1.00 0.00 H new ATOM 0 HD21 LEU X 123 3.321 -15.287 5.964 1.00 0.00 H new ATOM 0 HD22 LEU X 123 1.935 -16.325 5.552 1.00 0.00 H new ATOM 0 HD23 LEU X 123 3.471 -16.499 4.670 1.00 0.00 H new ATOM 330 N PRO X 129 -6.417 -14.899 8.114 1.00 0.00 N ATOM 331 CA PRO X 129 -5.850 -13.706 7.484 1.00 0.00 C ATOM 332 C PRO X 129 -4.419 -13.384 7.861 1.00 0.00 C ATOM 333 O PRO X 129 -3.764 -14.061 8.647 1.00 0.00 O ATOM 334 CB PRO X 129 -6.677 -12.572 8.111 1.00 0.00 C ATOM 335 CG PRO X 129 -7.914 -13.167 8.515 1.00 0.00 C ATOM 336 CD PRO X 129 -7.471 -14.520 9.069 1.00 0.00 C ATOM 0 HA PRO X 129 -5.869 -13.840 6.402 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.157 -12.134 8.963 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -6.846 -11.769 7.394 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -8.424 -12.568 9.269 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -8.602 -13.278 7.677 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -7.092 -14.442 10.088 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -8.287 -15.243 9.087 1.00 0.00 H new ATOM 344 N GLY X 130 -3.984 -12.269 7.315 1.00 0.00 N ATOM 345 CA GLY X 130 -2.672 -11.719 7.572 1.00 0.00 C ATOM 346 C GLY X 130 -3.013 -10.376 7.012 1.00 0.00 C ATOM 347 O GLY X 130 -4.094 -10.300 6.456 1.00 0.00 O ATOM 0 H GLY X 130 -4.542 -11.710 6.669 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -2.398 -11.702 8.627 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -1.867 -12.228 7.042 1.00 0.00 H new ATOM 351 N TRP X 131 -2.206 -9.343 7.141 1.00 0.00 N ATOM 352 CA TRP X 131 -2.567 -8.030 6.602 1.00 0.00 C ATOM 353 C TRP X 131 -1.449 -7.534 5.697 1.00 0.00 C ATOM 354 O TRP X 131 -0.343 -8.055 5.730 1.00 0.00 O ATOM 355 CB TRP X 131 -2.800 -7.068 7.767 1.00 0.00 C ATOM 356 CG TRP X 131 -3.621 -7.764 8.792 1.00 0.00 C ATOM 357 CD1 TRP X 131 -4.963 -7.792 8.918 1.00 0.00 C ATOM 358 CD2 TRP X 131 -3.114 -8.594 9.827 1.00 0.00 C ATOM 359 NE1 TRP X 131 -5.328 -8.603 9.958 1.00 0.00 N ATOM 360 CE2 TRP X 131 -4.206 -9.108 10.544 1.00 0.00 C ATOM 361 CE3 TRP X 131 -1.840 -8.968 10.192 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -4.045 -9.974 11.622 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -1.655 -9.820 11.262 1.00 0.00 C ATOM 364 CH2 TRP X 131 -2.763 -10.319 11.974 1.00 0.00 C ATOM 0 H TRP X 131 -1.300 -9.377 7.609 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.481 -8.095 6.012 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.848 -6.752 8.194 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -3.309 -6.168 7.420 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -5.653 -7.251 8.287 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -6.286 -8.798 10.248 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -0.988 -8.596 9.643 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -4.897 -10.360 12.162 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -0.655 -10.106 11.555 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -2.602 -10.983 12.810 1.00 0.00 H new ATOM 375 N CYS X 132 -1.748 -6.534 4.893 1.00 0.00 N ATOM 376 CA CYS X 132 -0.795 -5.924 3.996 1.00 0.00 C ATOM 377 C CYS X 132 -0.178 -4.914 4.939 1.00 0.00 C ATOM 378 O CYS X 132 -0.878 -3.984 5.307 1.00 0.00 O ATOM 379 CB CYS X 132 -1.549 -5.268 2.832 1.00 0.00 C ATOM 380 SG CYS X 132 -0.550 -4.463 1.567 1.00 0.00 S ATOM 0 H CYS X 132 -2.678 -6.117 4.846 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.067 -6.582 3.521 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.158 -6.032 2.349 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.234 -4.528 3.245 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.161 -3.396 1.146 1.00 0.00 H new ATOM 385 N ASP X 133 1.084 -5.061 5.325 1.00 0.00 N ATOM 386 CA ASP X 133 1.696 -4.117 6.289 1.00 0.00 C ATOM 387 C ASP X 133 1.500 -2.698 5.782 1.00 0.00 C ATOM 388 O ASP X 133 1.228 -1.766 6.532 1.00 0.00 O ATOM 389 CB ASP X 133 3.176 -4.430 6.456 1.00 0.00 C ATOM 390 CG ASP X 133 3.420 -5.845 6.988 1.00 0.00 C ATOM 391 OD1 ASP X 133 2.529 -6.355 7.696 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.528 -6.378 6.745 1.00 0.00 O ATOM 0 H ASP X 133 1.703 -5.804 5.001 1.00 0.00 H new ATOM 0 HA ASP X 133 1.217 -4.218 7.263 1.00 0.00 H new ATOM 0 HB2 ASP X 133 3.679 -4.315 5.496 1.00 0.00 H new ATOM 0 HB3 ASP X 133 3.622 -3.707 7.139 1.00 0.00 H new ATOM 397 N LEU X 134 1.609 -2.581 4.475 1.00 0.00 N ATOM 398 CA LEU X 134 1.404 -1.342 3.756 1.00 0.00 C ATOM 399 C LEU X 134 -0.014 -0.750 3.945 1.00 0.00 C ATOM 400 O LEU X 134 -0.164 0.429 4.255 1.00 0.00 O ATOM 401 CB LEU X 134 1.677 -1.650 2.285 1.00 0.00 C ATOM 402 CG LEU X 134 1.065 -0.771 1.203 1.00 0.00 C ATOM 403 CD1 LEU X 134 1.526 0.659 1.273 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.452 -1.371 -0.110 1.00 0.00 C ATOM 0 H LEU X 134 1.849 -3.365 3.868 1.00 0.00 H new ATOM 0 HA LEU X 134 2.077 -0.578 4.145 1.00 0.00 H new ATOM 0 HB2 LEU X 134 2.758 -1.634 2.144 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.346 -2.672 2.100 1.00 0.00 H new ATOM 0 HG LEU X 134 -0.016 -0.740 1.339 1.00 0.00 H new ATOM 0 HD11 LEU X 134 1.054 1.233 0.476 1.00 0.00 H new ATOM 0 HD12 LEU X 134 1.250 1.084 2.238 1.00 0.00 H new ATOM 0 HD13 LEU X 134 2.609 0.698 1.156 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.035 -0.773 -0.920 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.538 -1.390 -0.195 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.065 -2.388 -0.173 1.00 0.00 H new ATOM 416 N CYS X 135 -1.043 -1.563 3.720 1.00 0.00 N ATOM 417 CA CYS X 135 -2.434 -1.095 3.837 1.00 0.00 C ATOM 418 C CYS X 135 -3.013 -1.090 5.261 1.00 0.00 C ATOM 419 O CYS X 135 -3.924 -0.329 5.588 1.00 0.00 O ATOM 420 CB CYS X 135 -3.344 -1.990 2.975 1.00 0.00 C ATOM 421 SG CYS X 135 -3.002 -1.933 1.229 1.00 0.00 S ATOM 0 H CYS X 135 -0.948 -2.544 3.457 1.00 0.00 H new ATOM 0 HA CYS X 135 -2.408 -0.057 3.504 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -3.247 -3.020 3.317 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -4.381 -1.696 3.138 1.00 0.00 H new ATOM 0 HG CYS X 135 -3.822 -2.722 0.600 1.00 0.00 H new ATOM 426 N GLY X 136 -2.522 -2.004 6.076 1.00 0.00 N ATOM 427 CA GLY X 136 -3.005 -2.178 7.436 1.00 0.00 C ATOM 428 C GLY X 136 -4.248 -3.057 7.403 1.00 0.00 C ATOM 429 O GLY X 136 -4.822 -3.400 8.434 1.00 0.00 O ATOM 0 H GLY X 136 -1.776 -2.649 5.815 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.234 -2.637 8.055 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.238 -1.211 7.881 1.00 0.00 H new ATOM 433 N ARG X 137 -4.677 -3.403 6.191 1.00 0.00 N ATOM 434 CA ARG X 137 -5.859 -4.232 5.948 1.00 0.00 C ATOM 435 C ARG X 137 -5.549 -5.663 5.559 1.00 0.00 C ATOM 436 O ARG X 137 -4.589 -5.932 4.857 1.00 0.00 O ATOM 437 CB ARG X 137 -6.675 -3.581 4.831 1.00 0.00 C ATOM 438 CG ARG X 137 -7.094 -2.132 5.124 1.00 0.00 C ATOM 439 CD ARG X 137 -8.074 -2.049 6.276 1.00 0.00 C ATOM 440 NE ARG X 137 -7.456 -2.302 7.578 1.00 0.00 N ATOM 441 CZ ARG X 137 -8.114 -2.423 8.713 1.00 0.00 C ATOM 442 NH1 ARG X 137 -9.413 -2.308 8.741 1.00 0.00 N ATOM 443 NH2 ARG X 137 -7.459 -2.667 9.812 1.00 0.00 N ATOM 0 H ARG X 137 -4.206 -3.111 5.335 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.407 -4.286 6.889 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -6.091 -3.600 3.911 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.570 -4.178 4.654 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -6.210 -1.538 5.356 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -7.545 -1.697 4.232 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.532 -1.060 6.284 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -8.876 -2.770 6.115 1.00 0.00 H new ATOM 0 HE ARG X 137 -6.440 -2.391 7.609 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -9.927 -2.123 7.880 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -9.914 -2.403 9.624 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -6.444 -2.763 9.790 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -7.961 -2.762 10.695 1.00 0.00 H new ATOM 457 N GLU X 138 -6.402 -6.563 6.012 1.00 0.00 N ATOM 458 CA GLU X 138 -6.299 -7.997 5.749 1.00 0.00 C ATOM 459 C GLU X 138 -6.036 -8.357 4.283 1.00 0.00 C ATOM 460 O GLU X 138 -6.762 -7.930 3.376 1.00 0.00 O ATOM 461 CB GLU X 138 -7.636 -8.677 6.117 1.00 0.00 C ATOM 462 CG GLU X 138 -7.972 -8.777 7.614 1.00 0.00 C ATOM 463 CD GLU X 138 -8.356 -7.444 8.286 1.00 0.00 C ATOM 464 OE1 GLU X 138 -8.585 -6.438 7.570 1.00 0.00 O ATOM 465 OE2 GLU X 138 -8.284 -7.422 9.529 1.00 0.00 O ATOM 0 H GLU X 138 -7.207 -6.317 6.588 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.452 -8.336 6.346 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -8.441 -8.133 5.623 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -7.631 -9.685 5.702 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -8.795 -9.480 7.740 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -7.112 -9.196 8.137 1.00 0.00 H new ATOM 472 N VAL X 139 -5.019 -9.168 4.043 1.00 0.00 N ATOM 473 CA VAL X 139 -4.714 -9.605 2.700 1.00 0.00 C ATOM 474 C VAL X 139 -5.536 -10.824 2.324 1.00 0.00 C ATOM 475 O VAL X 139 -5.125 -11.959 2.490 1.00 0.00 O ATOM 476 CB VAL X 139 -3.202 -9.937 2.527 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.429 -8.691 2.398 1.00 0.00 C ATOM 478 CG2 VAL X 139 -2.647 -10.674 3.732 1.00 0.00 C ATOM 0 H VAL X 139 -4.395 -9.534 4.762 1.00 0.00 H new ATOM 0 HA VAL X 139 -4.967 -8.777 2.038 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.115 -10.561 1.638 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.372 -8.929 2.277 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -2.777 -8.135 1.528 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -2.564 -8.085 3.294 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -1.590 -10.888 3.573 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -2.762 -10.055 4.622 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.190 -11.609 3.868 1.00 0.00 H new ATOM 488 N LEU X 140 -6.714 -10.572 1.776 1.00 0.00 N ATOM 489 CA LEU X 140 -7.565 -11.659 1.318 1.00 0.00 C ATOM 490 C LEU X 140 -6.786 -12.325 0.178 1.00 0.00 C ATOM 491 O LEU X 140 -6.660 -13.541 0.088 1.00 0.00 O ATOM 492 CB LEU X 140 -8.972 -11.177 0.896 1.00 0.00 C ATOM 493 CG LEU X 140 -9.193 -10.167 -0.250 1.00 0.00 C ATOM 494 CD1 LEU X 140 -10.679 -9.949 -0.381 1.00 0.00 C ATOM 495 CD2 LEU X 140 -8.541 -8.805 -0.021 1.00 0.00 C ATOM 0 H LEU X 140 -7.099 -9.638 1.639 1.00 0.00 H new ATOM 0 HA LEU X 140 -7.774 -12.370 2.117 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -9.544 -12.069 0.640 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.434 -10.747 1.785 1.00 0.00 H new ATOM 0 HG LEU X 140 -8.732 -10.590 -1.143 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -10.873 -9.238 -1.184 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -11.167 -10.897 -0.609 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -11.073 -9.554 0.556 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -8.745 -8.156 -0.873 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -8.948 -8.354 0.884 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -7.464 -8.931 0.089 1.00 0.00 H new ATOM 507 N ARG X 141 -6.271 -11.468 -0.697 1.00 0.00 N ATOM 508 CA ARG X 141 -5.449 -11.875 -1.836 1.00 0.00 C ATOM 509 C ARG X 141 -4.219 -12.519 -1.215 1.00 0.00 C ATOM 510 O ARG X 141 -3.657 -11.954 -0.297 1.00 0.00 O ATOM 511 CB ARG X 141 -5.032 -10.651 -2.662 1.00 0.00 C ATOM 512 CG ARG X 141 -6.205 -9.852 -3.235 1.00 0.00 C ATOM 513 CD ARG X 141 -6.911 -10.554 -4.397 1.00 0.00 C ATOM 514 NE ARG X 141 -6.070 -10.641 -5.595 1.00 0.00 N ATOM 515 CZ ARG X 141 -5.971 -9.674 -6.495 1.00 0.00 C ATOM 516 NH1 ARG X 141 -6.628 -8.567 -6.342 1.00 0.00 N ATOM 517 NH2 ARG X 141 -5.208 -9.822 -7.544 1.00 0.00 N ATOM 0 H ARG X 141 -6.413 -10.460 -0.637 1.00 0.00 H new ATOM 0 HA ARG X 141 -5.984 -12.548 -2.506 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -4.430 -9.992 -2.036 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -4.396 -10.980 -3.483 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -6.928 -9.663 -2.441 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -5.843 -8.881 -3.573 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -7.202 -11.558 -4.088 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -7.828 -10.016 -4.639 1.00 0.00 H new ATOM 0 HE ARG X 141 -5.531 -11.494 -5.744 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -7.225 -8.437 -5.525 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -6.548 -7.826 -7.038 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -4.683 -10.687 -7.675 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -5.137 -9.073 -8.233 1.00 0.00 H new ATOM 531 N GLN X 142 -3.794 -13.670 -1.704 1.00 0.00 N ATOM 532 CA GLN X 142 -2.624 -14.347 -1.142 1.00 0.00 C ATOM 533 C GLN X 142 -1.375 -13.460 -1.322 1.00 0.00 C ATOM 534 O GLN X 142 -0.886 -13.218 -2.422 1.00 0.00 O ATOM 535 CB GLN X 142 -2.545 -15.758 -1.734 1.00 0.00 C ATOM 536 CG GLN X 142 -1.402 -16.605 -1.253 1.00 0.00 C ATOM 537 CD GLN X 142 -1.565 -18.050 -1.698 1.00 0.00 C ATOM 538 OE1 GLN X 142 -0.816 -18.465 -2.674 1.00 0.00 O flip ATOM 539 NE2 GLN X 142 -2.423 -18.763 -1.187 1.00 0.00 N flip ATOM 0 H GLN X 142 -4.234 -14.158 -2.484 1.00 0.00 H new ATOM 0 HA GLN X 142 -2.699 -14.489 -0.064 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -3.477 -16.278 -1.511 1.00 0.00 H new ATOM 0 HB3 GLN X 142 -2.479 -15.673 -2.819 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -0.463 -16.207 -1.638 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -1.345 -16.561 -0.165 1.00 0.00 H new ATOM 0 HE21 GLN X 142 -2.994 -18.405 -0.421 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -2.565 -19.714 -1.528 1.00 0.00 H new ATOM 548 N ALA X 143 -0.950 -12.917 -0.186 1.00 0.00 N ATOM 549 CA ALA X 143 0.156 -11.974 -0.049 1.00 0.00 C ATOM 550 C ALA X 143 1.564 -12.382 -0.434 1.00 0.00 C ATOM 551 O ALA X 143 1.944 -13.533 -0.351 1.00 0.00 O ATOM 552 CB ALA X 143 0.169 -11.482 1.353 1.00 0.00 C ATOM 0 H ALA X 143 -1.389 -13.133 0.709 1.00 0.00 H new ATOM 0 HA ALA X 143 -0.074 -11.228 -0.810 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.988 -10.774 1.483 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.777 -10.987 1.574 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.306 -12.323 2.033 1.00 0.00 H new ATOM 558 N LEU X 144 2.329 -11.381 -0.835 1.00 0.00 N ATOM 559 CA LEU X 144 3.723 -11.520 -1.239 1.00 0.00 C ATOM 560 C LEU X 144 4.633 -10.835 -0.206 1.00 0.00 C ATOM 561 O LEU X 144 4.467 -9.659 0.069 1.00 0.00 O ATOM 562 CB LEU X 144 3.863 -10.855 -2.598 1.00 0.00 C ATOM 563 CG LEU X 144 3.240 -11.633 -3.765 1.00 0.00 C ATOM 564 CD1 LEU X 144 3.434 -10.833 -5.021 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.857 -12.983 -3.971 1.00 0.00 C ATOM 0 H LEU X 144 1.990 -10.421 -0.891 1.00 0.00 H new ATOM 0 HA LEU X 144 4.015 -12.569 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.404 -9.868 -2.552 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.922 -10.704 -2.805 1.00 0.00 H new ATOM 0 HG LEU X 144 2.187 -11.787 -3.528 1.00 0.00 H new ATOM 0 HD11 LEU X 144 2.998 -11.368 -5.864 1.00 0.00 H new ATOM 0 HD12 LEU X 144 2.946 -9.864 -4.914 1.00 0.00 H new ATOM 0 HD13 LEU X 144 4.499 -10.685 -5.197 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.372 -13.481 -4.811 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.920 -12.869 -4.182 1.00 0.00 H new ATOM 0 HD23 LEU X 144 3.729 -13.583 -3.070 1.00 0.00 H new ATOM 577 N ARG X 145 5.587 -11.557 0.371 1.00 0.00 N ATOM 578 CA ARG X 145 6.489 -10.972 1.392 1.00 0.00 C ATOM 579 C ARG X 145 7.876 -10.660 0.906 1.00 0.00 C ATOM 580 O ARG X 145 8.673 -11.578 0.804 1.00 0.00 O ATOM 581 CB ARG X 145 6.710 -11.964 2.538 1.00 0.00 C ATOM 582 CG ARG X 145 5.523 -12.279 3.376 1.00 0.00 C ATOM 583 CD ARG X 145 5.822 -13.429 4.323 1.00 0.00 C ATOM 584 NE ARG X 145 5.957 -14.682 3.581 1.00 0.00 N ATOM 585 CZ ARG X 145 6.246 -15.845 4.124 1.00 0.00 C ATOM 586 NH1 ARG X 145 6.446 -15.941 5.410 1.00 0.00 N ATOM 587 NH2 ARG X 145 6.330 -16.907 3.372 1.00 0.00 N ATOM 0 H ARG X 145 5.766 -12.539 0.161 1.00 0.00 H new ATOM 0 HA ARG X 145 5.983 -10.052 1.683 1.00 0.00 H new ATOM 0 HB2 ARG X 145 7.087 -12.895 2.116 1.00 0.00 H new ATOM 0 HB3 ARG X 145 7.491 -11.568 3.187 1.00 0.00 H new ATOM 0 HG2 ARG X 145 5.231 -11.398 3.947 1.00 0.00 H new ATOM 0 HG3 ARG X 145 4.679 -12.538 2.737 1.00 0.00 H new ATOM 0 HD2 ARG X 145 6.740 -13.225 4.874 1.00 0.00 H new ATOM 0 HD3 ARG X 145 5.023 -13.519 5.058 1.00 0.00 H new ATOM 0 HE ARG X 145 5.817 -14.652 2.571 1.00 0.00 H new ATOM 0 HH11 ARG X 145 6.379 -15.112 6.000 1.00 0.00 H new ATOM 0 HH12 ARG X 145 6.670 -16.845 5.825 1.00 0.00 H new ATOM 0 HH21 ARG X 145 6.172 -16.834 2.367 1.00 0.00 H new ATOM 0 HH22 ARG X 145 6.554 -17.811 3.789 1.00 0.00 H new ATOM 601 N CYS X 146 8.237 -9.426 0.612 1.00 0.00 N ATOM 602 CA CYS X 146 9.610 -9.223 0.214 1.00 0.00 C ATOM 603 C CYS X 146 10.468 -9.215 1.490 1.00 0.00 C ATOM 604 O CYS X 146 10.691 -8.187 2.129 1.00 0.00 O ATOM 605 CB CYS X 146 9.781 -8.004 -0.647 1.00 0.00 C ATOM 606 SG CYS X 146 11.535 -7.586 -0.838 1.00 0.00 S ATOM 0 H CYS X 146 7.641 -8.599 0.638 1.00 0.00 H new ATOM 0 HA CYS X 146 9.946 -10.038 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.337 -8.181 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.249 -7.163 -0.203 1.00 0.00 H new ATOM 0 HG CYS X 146 11.644 -6.415 -1.391 1.00 0.00 H new ATOM 611 N ALA X 147 10.905 -10.410 1.852 1.00 0.00 N ATOM 612 CA ALA X 147 11.716 -10.646 3.035 1.00 0.00 C ATOM 613 C ALA X 147 13.054 -9.930 2.947 1.00 0.00 C ATOM 614 O ALA X 147 13.791 -9.872 3.918 1.00 0.00 O ATOM 615 CB ALA X 147 11.929 -12.141 3.215 1.00 0.00 C ATOM 0 H ALA X 147 10.703 -11.258 1.323 1.00 0.00 H new ATOM 0 HA ALA X 147 11.186 -10.245 3.899 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.537 -12.318 4.102 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.964 -12.634 3.332 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.439 -12.544 2.340 1.00 0.00 H new ATOM 621 N ASN X 148 13.381 -9.413 1.768 1.00 0.00 N ATOM 622 CA ASN X 148 14.633 -8.702 1.598 1.00 0.00 C ATOM 623 C ASN X 148 14.695 -7.444 2.400 1.00 0.00 C ATOM 624 O ASN X 148 15.788 -6.974 2.692 1.00 0.00 O ATOM 625 CB ASN X 148 14.903 -8.302 0.145 1.00 0.00 C ATOM 626 CG ASN X 148 14.966 -9.459 -0.790 1.00 0.00 C ATOM 627 OD1 ASN X 148 14.181 -9.557 -1.713 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.888 -10.342 -0.565 1.00 0.00 N ATOM 0 H ASN X 148 12.803 -9.473 0.930 1.00 0.00 H new ATOM 0 HA ASN X 148 15.383 -9.415 1.940 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.120 -7.620 -0.187 1.00 0.00 H new ATOM 0 HB3 ASN X 148 15.844 -7.755 0.097 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.974 -11.156 -1.174 1.00 0.00 H new ATOM 0 HD22 ASN X 148 16.527 -10.223 0.221 1.00 0.00 H new ATOM 635 N CYS X 149 13.541 -6.890 2.730 1.00 0.00 N ATOM 636 CA CYS X 149 13.537 -5.632 3.425 1.00 0.00 C ATOM 637 C CYS X 149 12.218 -5.113 3.979 1.00 0.00 C ATOM 638 O CYS X 149 12.055 -4.777 5.149 1.00 0.00 O ATOM 639 CB CYS X 149 13.966 -4.633 2.321 1.00 0.00 C ATOM 640 SG CYS X 149 13.083 -4.878 0.714 1.00 0.00 S ATOM 0 H CYS X 149 12.622 -7.285 2.531 1.00 0.00 H new ATOM 0 HA CYS X 149 14.162 -5.750 4.310 1.00 0.00 H new ATOM 0 HB2 CYS X 149 13.787 -3.617 2.673 1.00 0.00 H new ATOM 0 HB3 CYS X 149 15.039 -4.728 2.154 1.00 0.00 H new ATOM 0 HG CYS X 149 12.708 -6.118 0.610 1.00 0.00 H new ATOM 645 N LYS X 150 11.323 -4.970 3.034 1.00 0.00 N ATOM 646 CA LYS X 150 10.005 -4.365 3.237 1.00 0.00 C ATOM 647 C LYS X 150 8.840 -5.016 3.968 1.00 0.00 C ATOM 648 O LYS X 150 8.694 -4.798 5.162 1.00 0.00 O ATOM 649 CB LYS X 150 9.574 -3.757 1.905 1.00 0.00 C ATOM 650 CG LYS X 150 10.484 -2.578 1.564 1.00 0.00 C ATOM 651 CD LYS X 150 10.182 -1.937 0.253 1.00 0.00 C ATOM 652 CE LYS X 150 11.177 -0.791 0.046 1.00 0.00 C ATOM 653 NZ LYS X 150 11.006 -0.063 -1.245 1.00 0.00 N ATOM 0 H LYS X 150 11.482 -5.275 2.074 1.00 0.00 H new ATOM 0 HA LYS X 150 10.233 -3.682 4.056 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.624 -4.508 1.117 1.00 0.00 H new ATOM 0 HB3 LYS X 150 8.537 -3.425 1.963 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.400 -1.828 2.351 1.00 0.00 H new ATOM 0 HG3 LYS X 150 11.519 -2.921 1.559 1.00 0.00 H new ATOM 0 HD2 LYS X 150 10.265 -2.664 -0.555 1.00 0.00 H new ATOM 0 HD3 LYS X 150 9.159 -1.561 0.239 1.00 0.00 H new ATOM 0 HE2 LYS X 150 11.074 -0.082 0.867 1.00 0.00 H new ATOM 0 HE3 LYS X 150 12.190 -1.190 0.094 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 11.154 0.955 -1.092 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 11.700 -0.414 -1.936 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 10.045 -0.222 -1.608 1.00 0.00 H new ATOM 667 N PHE X 151 7.989 -5.768 3.277 1.00 0.00 N ATOM 668 CA PHE X 151 6.797 -6.349 3.914 1.00 0.00 C ATOM 669 C PHE X 151 5.913 -7.318 3.136 1.00 0.00 C ATOM 670 O PHE X 151 6.150 -7.598 1.954 1.00 0.00 O ATOM 671 CB PHE X 151 5.872 -5.175 4.274 1.00 0.00 C ATOM 672 CG PHE X 151 5.752 -4.117 3.207 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.004 -4.330 2.061 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.362 -2.885 3.381 1.00 0.00 C ATOM 675 CE1 PHE X 151 4.882 -3.335 1.109 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.240 -1.894 2.431 1.00 0.00 C ATOM 677 CZ PHE X 151 5.502 -2.119 1.295 1.00 0.00 C ATOM 0 H PHE X 151 8.094 -5.991 2.287 1.00 0.00 H new ATOM 0 HA PHE X 151 7.220 -6.945 4.722 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.878 -5.567 4.491 1.00 0.00 H new ATOM 0 HB3 PHE X 151 6.238 -4.709 5.189 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.513 -5.280 1.910 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.941 -2.699 4.273 1.00 0.00 H new ATOM 0 HE1 PHE X 151 4.299 -3.512 0.217 1.00 0.00 H new ATOM 0 HE2 PHE X 151 6.725 -0.940 2.580 1.00 0.00 H new ATOM 0 HZ PHE X 151 5.408 -1.344 0.549 1.00 0.00 H new ATOM 687 N THR X 152 4.870 -7.797 3.811 1.00 0.00 N ATOM 688 CA THR X 152 3.878 -8.677 3.228 1.00 0.00 C ATOM 689 C THR X 152 2.778 -7.825 2.604 1.00 0.00 C ATOM 690 O THR X 152 1.911 -7.307 3.265 1.00 0.00 O ATOM 691 CB THR X 152 3.273 -9.612 4.310 1.00 0.00 C ATOM 692 OG1 THR X 152 2.119 -10.282 3.793 1.00 0.00 O ATOM 693 CG2 THR X 152 2.916 -8.900 5.564 1.00 0.00 C ATOM 0 H THR X 152 4.694 -7.577 4.791 1.00 0.00 H new ATOM 0 HA THR X 152 4.348 -9.299 2.467 1.00 0.00 H new ATOM 0 HB THR X 152 4.048 -10.335 4.562 1.00 0.00 H new ATOM 0 HG1 THR X 152 1.746 -10.870 4.482 1.00 0.00 H new ATOM 0 HG21 THR X 152 2.499 -9.609 6.279 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.809 -8.440 5.988 1.00 0.00 H new ATOM 0 HG23 THR X 152 2.178 -8.128 5.346 1.00 0.00 H new ATOM 701 N CYS X 153 2.831 -7.655 1.309 1.00 0.00 N ATOM 702 CA CYS X 153 1.840 -6.822 0.631 1.00 0.00 C ATOM 703 C CYS X 153 0.768 -7.658 -0.065 1.00 0.00 C ATOM 704 O CYS X 153 1.022 -8.823 -0.404 1.00 0.00 O ATOM 705 CB CYS X 153 2.565 -6.016 -0.448 1.00 0.00 C ATOM 706 SG CYS X 153 3.393 -7.042 -1.693 1.00 0.00 S ATOM 0 H CYS X 153 3.535 -8.071 0.699 1.00 0.00 H new ATOM 0 HA CYS X 153 1.358 -6.190 1.377 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.847 -5.365 -0.946 1.00 0.00 H new ATOM 0 HB3 CYS X 153 3.304 -5.371 0.028 1.00 0.00 H new ATOM 0 HG CYS X 153 3.755 -8.169 -1.155 1.00 0.00 H new ATOM 712 N HIS X 154 -0.399 -7.079 -0.349 1.00 0.00 N ATOM 713 CA HIS X 154 -1.402 -7.833 -1.124 1.00 0.00 C ATOM 714 C HIS X 154 -0.668 -8.123 -2.434 1.00 0.00 C ATOM 715 O HIS X 154 0.172 -7.310 -2.882 1.00 0.00 O ATOM 716 CB HIS X 154 -2.703 -7.080 -1.524 1.00 0.00 C ATOM 717 CG HIS X 154 -3.596 -6.666 -0.391 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.389 -5.524 0.380 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.744 -7.264 0.075 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.415 -5.493 1.285 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.226 -6.523 1.116 1.00 0.00 N ATOM 0 H HIS X 154 -0.672 -6.136 -0.073 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.738 -8.670 -0.513 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.425 -6.189 -2.087 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.276 -7.717 -2.198 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.629 -4.850 0.289 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.189 -8.167 -0.316 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.545 -4.729 2.037 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -6.061 -6.728 1.664 1.00 0.00 H new ATOM 729 N SER X 155 -0.976 -9.245 -3.071 1.00 0.00 N ATOM 730 CA SER X 155 -0.319 -9.569 -4.330 1.00 0.00 C ATOM 731 C SER X 155 -0.488 -8.371 -5.257 1.00 0.00 C ATOM 732 O SER X 155 0.467 -7.922 -5.854 1.00 0.00 O ATOM 733 CB SER X 155 -0.877 -10.860 -4.929 1.00 0.00 C ATOM 734 OG SER X 155 -2.276 -10.788 -5.149 1.00 0.00 O ATOM 0 H SER X 155 -1.659 -9.930 -2.748 1.00 0.00 H new ATOM 0 HA SER X 155 0.743 -9.757 -4.174 1.00 0.00 H new ATOM 0 HB2 SER X 155 -0.373 -11.068 -5.873 1.00 0.00 H new ATOM 0 HB3 SER X 155 -0.659 -11.693 -4.260 1.00 0.00 H new ATOM 0 HG SER X 155 -2.591 -11.633 -5.534 1.00 0.00 H new ATOM 740 N GLU X 156 -1.695 -7.838 -5.350 1.00 0.00 N ATOM 741 CA GLU X 156 -1.946 -6.655 -6.173 1.00 0.00 C ATOM 742 C GLU X 156 -1.178 -5.407 -5.662 1.00 0.00 C ATOM 743 O GLU X 156 -0.659 -4.623 -6.463 1.00 0.00 O ATOM 744 CB GLU X 156 -3.457 -6.404 -6.271 1.00 0.00 C ATOM 745 CG GLU X 156 -4.159 -6.093 -4.948 1.00 0.00 C ATOM 746 CD GLU X 156 -5.667 -5.981 -5.113 1.00 0.00 C ATOM 747 OE1 GLU X 156 -6.077 -5.728 -6.269 1.00 0.00 O ATOM 748 OE2 GLU X 156 -6.348 -6.572 -4.241 1.00 0.00 O ATOM 0 H GLU X 156 -2.518 -8.201 -4.869 1.00 0.00 H new ATOM 0 HA GLU X 156 -1.561 -6.847 -7.175 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -3.626 -5.573 -6.956 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -3.926 -7.283 -6.713 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -3.931 -6.876 -4.224 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -3.769 -5.160 -4.542 1.00 0.00 H new ATOM 755 N CYS X 157 -1.075 -5.246 -4.342 1.00 0.00 N ATOM 756 CA CYS X 157 -0.365 -4.117 -3.743 1.00 0.00 C ATOM 757 C CYS X 157 1.130 -4.119 -4.017 1.00 0.00 C ATOM 758 O CYS X 157 1.788 -3.110 -3.784 1.00 0.00 O ATOM 759 CB CYS X 157 -0.596 -4.056 -2.228 1.00 0.00 C ATOM 760 SG CYS X 157 -2.250 -3.576 -1.787 1.00 0.00 S ATOM 0 H CYS X 157 -1.479 -5.891 -3.662 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.784 -3.232 -4.223 1.00 0.00 H new ATOM 0 HB2 CYS X 157 -0.381 -5.033 -1.795 1.00 0.00 H new ATOM 0 HB3 CYS X 157 0.109 -3.351 -1.788 1.00 0.00 H new ATOM 0 HG CYS X 157 -2.234 -2.974 -0.635 1.00 0.00 H new ATOM 765 N ARG X 158 1.687 -5.224 -4.503 1.00 0.00 N ATOM 766 CA ARG X 158 3.140 -5.235 -4.788 1.00 0.00 C ATOM 767 C ARG X 158 3.487 -4.092 -5.748 1.00 0.00 C ATOM 768 O ARG X 158 4.583 -3.549 -5.717 1.00 0.00 O ATOM 769 CB ARG X 158 3.598 -6.533 -5.458 1.00 0.00 C ATOM 770 CG ARG X 158 3.104 -6.740 -6.904 1.00 0.00 C ATOM 771 CD ARG X 158 3.469 -8.113 -7.447 1.00 0.00 C ATOM 772 NE ARG X 158 4.917 -8.301 -7.584 1.00 0.00 N ATOM 773 CZ ARG X 158 5.618 -7.929 -8.642 1.00 0.00 C ATOM 774 NH1 ARG X 158 5.035 -7.346 -9.654 1.00 0.00 N ATOM 775 NH2 ARG X 158 6.904 -8.145 -8.685 1.00 0.00 N ATOM 0 H ARG X 158 1.192 -6.093 -4.705 1.00 0.00 H new ATOM 0 HA ARG X 158 3.643 -5.131 -3.826 1.00 0.00 H new ATOM 0 HB2 ARG X 158 4.688 -6.558 -5.457 1.00 0.00 H new ATOM 0 HB3 ARG X 158 3.260 -7.374 -4.852 1.00 0.00 H new ATOM 0 HG2 ARG X 158 2.022 -6.614 -6.937 1.00 0.00 H new ATOM 0 HG3 ARG X 158 3.534 -5.971 -7.546 1.00 0.00 H new ATOM 0 HD2 ARG X 158 3.068 -8.880 -6.784 1.00 0.00 H new ATOM 0 HD3 ARG X 158 2.995 -8.253 -8.419 1.00 0.00 H new ATOM 0 HE ARG X 158 5.415 -8.747 -6.814 1.00 0.00 H new ATOM 0 HH11 ARG X 158 4.030 -7.174 -9.633 1.00 0.00 H new ATOM 0 HH12 ARG X 158 5.585 -7.063 -10.465 1.00 0.00 H new ATOM 0 HH21 ARG X 158 7.371 -8.602 -7.902 1.00 0.00 H new ATOM 0 HH22 ARG X 158 7.442 -7.857 -9.502 1.00 0.00 H new ATOM 789 N SER X 159 2.530 -3.747 -6.599 1.00 0.00 N ATOM 790 CA SER X 159 2.676 -2.673 -7.579 1.00 0.00 C ATOM 791 C SER X 159 2.980 -1.341 -6.916 1.00 0.00 C ATOM 792 O SER X 159 3.717 -0.520 -7.442 1.00 0.00 O ATOM 793 CB SER X 159 1.394 -2.528 -8.400 1.00 0.00 C ATOM 794 OG SER X 159 1.528 -1.497 -9.363 1.00 0.00 O ATOM 0 H SER X 159 1.621 -4.208 -6.631 1.00 0.00 H new ATOM 0 HA SER X 159 3.512 -2.941 -8.225 1.00 0.00 H new ATOM 0 HB2 SER X 159 1.167 -3.470 -8.899 1.00 0.00 H new ATOM 0 HB3 SER X 159 0.556 -2.308 -7.739 1.00 0.00 H new ATOM 0 HG SER X 159 0.698 -1.421 -9.879 1.00 0.00 H new ATOM 800 N LEU X 160 2.342 -1.118 -5.778 1.00 0.00 N ATOM 801 CA LEU X 160 2.480 0.131 -5.028 1.00 0.00 C ATOM 802 C LEU X 160 3.857 0.363 -4.404 1.00 0.00 C ATOM 803 O LEU X 160 4.124 1.433 -3.866 1.00 0.00 O ATOM 804 CB LEU X 160 1.429 0.158 -3.909 1.00 0.00 C ATOM 805 CG LEU X 160 -0.031 0.015 -4.366 1.00 0.00 C ATOM 806 CD1 LEU X 160 -0.941 0.151 -3.178 1.00 0.00 C ATOM 807 CD2 LEU X 160 -0.391 1.059 -5.399 1.00 0.00 C ATOM 0 H LEU X 160 1.713 -1.794 -5.344 1.00 0.00 H new ATOM 0 HA LEU X 160 2.338 0.929 -5.756 1.00 0.00 H new ATOM 0 HB2 LEU X 160 1.651 -0.645 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU X 160 1.530 1.096 -3.363 1.00 0.00 H new ATOM 0 HG LEU X 160 -0.151 -0.968 -4.821 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -1.977 0.050 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU X 160 -0.709 -0.628 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU X 160 -0.797 1.130 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -1.430 0.929 -5.701 1.00 0.00 H new ATOM 0 HD22 LEU X 160 -0.258 2.053 -4.973 1.00 0.00 H new ATOM 0 HD23 LEU X 160 0.256 0.948 -6.269 1.00 0.00 H new ATOM 819 N ILE X 161 4.736 -0.630 -4.470 1.00 0.00 N ATOM 820 CA ILE X 161 6.074 -0.450 -3.904 1.00 0.00 C ATOM 821 C ILE X 161 6.880 0.311 -4.959 1.00 0.00 C ATOM 822 O ILE X 161 7.335 -0.242 -5.946 1.00 0.00 O ATOM 823 CB ILE X 161 6.732 -1.795 -3.539 1.00 0.00 C ATOM 824 CG1 ILE X 161 5.817 -2.577 -2.570 1.00 0.00 C ATOM 825 CG2 ILE X 161 8.067 -1.506 -2.850 1.00 0.00 C ATOM 826 CD1 ILE X 161 6.419 -3.871 -2.026 1.00 0.00 C ATOM 0 H ILE X 161 4.559 -1.541 -4.894 1.00 0.00 H new ATOM 0 HA ILE X 161 6.030 0.106 -2.968 1.00 0.00 H new ATOM 0 HB ILE X 161 6.889 -2.390 -4.439 1.00 0.00 H new ATOM 0 HG12 ILE X 161 5.563 -1.930 -1.731 1.00 0.00 H new ATOM 0 HG13 ILE X 161 4.885 -2.814 -3.084 1.00 0.00 H new ATOM 0 HG21 ILE X 161 8.550 -2.446 -2.583 1.00 0.00 H new ATOM 0 HG22 ILE X 161 8.712 -0.946 -3.527 1.00 0.00 H new ATOM 0 HG23 ILE X 161 7.892 -0.919 -1.948 1.00 0.00 H new ATOM 0 HD11 ILE X 161 5.706 -4.350 -1.356 1.00 0.00 H new ATOM 0 HD12 ILE X 161 6.647 -4.542 -2.854 1.00 0.00 H new ATOM 0 HD13 ILE X 161 7.335 -3.645 -1.480 1.00 0.00 H new ATOM 838 N GLN X 162 7.046 1.609 -4.719 1.00 0.00 N ATOM 839 CA GLN X 162 7.760 2.499 -5.639 1.00 0.00 C ATOM 840 C GLN X 162 9.255 2.238 -5.872 1.00 0.00 C ATOM 841 O GLN X 162 9.750 2.508 -6.958 1.00 0.00 O ATOM 842 CB GLN X 162 7.594 3.946 -5.178 1.00 0.00 C ATOM 843 CG GLN X 162 6.163 4.453 -5.280 1.00 0.00 C ATOM 844 CD GLN X 162 6.038 5.889 -4.827 1.00 0.00 C ATOM 845 OE1 GLN X 162 6.394 6.230 -3.712 1.00 0.00 O ATOM 846 NE2 GLN X 162 5.540 6.736 -5.691 1.00 0.00 N ATOM 0 H GLN X 162 6.691 2.076 -3.884 1.00 0.00 H new ATOM 0 HA GLN X 162 7.293 2.289 -6.601 1.00 0.00 H new ATOM 0 HB2 GLN X 162 7.929 4.031 -4.144 1.00 0.00 H new ATOM 0 HB3 GLN X 162 8.242 4.587 -5.776 1.00 0.00 H new ATOM 0 HG2 GLN X 162 5.820 4.367 -6.311 1.00 0.00 H new ATOM 0 HG3 GLN X 162 5.511 3.824 -4.674 1.00 0.00 H new ATOM 0 HE21 GLN X 162 5.253 6.413 -6.615 1.00 0.00 H new ATOM 0 HE22 GLN X 162 5.439 7.720 -5.441 1.00 0.00 H new ATOM 855 N LEU X 163 9.976 1.748 -4.870 1.00 0.00 N ATOM 856 CA LEU X 163 11.421 1.512 -5.033 1.00 0.00 C ATOM 857 C LEU X 163 11.893 0.112 -4.647 1.00 0.00 C ATOM 858 O LEU X 163 11.146 -0.681 -4.082 1.00 0.00 O ATOM 859 CB LEU X 163 12.184 2.533 -4.166 1.00 0.00 C ATOM 860 CG LEU X 163 12.107 4.008 -4.577 1.00 0.00 C ATOM 861 CD1 LEU X 163 12.947 4.814 -3.615 1.00 0.00 C ATOM 862 CD2 LEU X 163 12.646 4.223 -5.977 1.00 0.00 C ATOM 0 H LEU X 163 9.602 1.508 -3.952 1.00 0.00 H new ATOM 0 HA LEU X 163 11.624 1.620 -6.098 1.00 0.00 H new ATOM 0 HB2 LEU X 163 11.815 2.449 -3.144 1.00 0.00 H new ATOM 0 HB3 LEU X 163 13.234 2.243 -4.150 1.00 0.00 H new ATOM 0 HG LEU X 163 11.063 4.319 -4.557 1.00 0.00 H new ATOM 0 HD11 LEU X 163 12.906 5.868 -3.890 1.00 0.00 H new ATOM 0 HD12 LEU X 163 12.563 4.688 -2.603 1.00 0.00 H new ATOM 0 HD13 LEU X 163 13.980 4.469 -3.656 1.00 0.00 H new ATOM 0 HD21 LEU X 163 12.576 5.280 -6.236 1.00 0.00 H new ATOM 0 HD22 LEU X 163 13.689 3.908 -6.018 1.00 0.00 H new ATOM 0 HD23 LEU X 163 12.062 3.637 -6.686 1.00 0.00 H new ATOM 874 N ASP X 164 13.160 -0.135 -4.944 1.00 0.00 N ATOM 875 CA ASP X 164 13.894 -1.383 -4.667 1.00 0.00 C ATOM 876 C ASP X 164 14.028 -1.793 -3.203 1.00 0.00 C ATOM 877 O ASP X 164 13.516 -1.128 -2.296 1.00 0.00 O ATOM 878 CB ASP X 164 15.308 -1.278 -5.273 1.00 0.00 C ATOM 879 CG ASP X 164 16.184 -0.235 -4.563 1.00 0.00 C ATOM 880 OD1 ASP X 164 15.613 0.699 -3.957 1.00 0.00 O ATOM 881 OD2 ASP X 164 17.400 -0.240 -4.825 1.00 0.00 O ATOM 0 H ASP X 164 13.744 0.560 -5.410 1.00 0.00 H new ATOM 0 HA ASP X 164 13.283 -2.162 -5.123 1.00 0.00 H new ATOM 0 HB2 ASP X 164 15.795 -2.252 -5.219 1.00 0.00 H new ATOM 0 HB3 ASP X 164 15.228 -1.020 -6.329 1.00 0.00 H new ATOM 886 N CYS X 165 14.704 -2.918 -2.983 1.00 0.00 N ATOM 887 CA CYS X 165 14.946 -3.418 -1.649 1.00 0.00 C ATOM 888 C CYS X 165 15.900 -2.443 -0.937 1.00 0.00 C ATOM 889 O CYS X 165 17.080 -2.343 -1.280 1.00 0.00 O ATOM 890 CB CYS X 165 15.565 -4.822 -1.723 1.00 0.00 C ATOM 891 SG CYS X 165 14.617 -6.073 -2.567 1.00 0.00 S ATOM 0 H CYS X 165 15.094 -3.499 -3.725 1.00 0.00 H new ATOM 0 HA CYS X 165 14.011 -3.490 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.534 -4.741 -2.215 1.00 0.00 H new ATOM 0 HB3 CYS X 165 15.751 -5.165 -0.705 1.00 0.00 H new ATOM 0 HG CYS X 165 13.350 -5.800 -2.465 1.00 0.00 H new ATOM 896 N ARG X 166 15.364 -1.705 0.022 1.00 0.00 N ATOM 897 CA ARG X 166 16.162 -0.732 0.774 1.00 0.00 C ATOM 898 C ARG X 166 16.863 -1.317 1.995 1.00 0.00 C ATOM 899 O ARG X 166 17.535 -0.501 2.661 1.00 0.00 O ATOM 900 CB ARG X 166 15.321 0.488 1.169 1.00 0.00 C ATOM 901 CG ARG X 166 14.850 1.370 0.002 1.00 0.00 C ATOM 902 CD ARG X 166 15.985 2.205 -0.656 1.00 0.00 C ATOM 903 NE ARG X 166 16.808 1.450 -1.607 1.00 0.00 N ATOM 904 CZ ARG X 166 18.035 1.008 -1.386 1.00 0.00 C ATOM 905 NH1 ARG X 166 18.642 1.230 -0.251 1.00 0.00 N ATOM 906 NH2 ARG X 166 18.653 0.339 -2.318 1.00 0.00 N ATOM 907 OXT ARG X 166 16.922 -2.552 2.072 1.00 0.00 O ATOM 0 H ARG X 166 14.385 -1.756 0.302 1.00 0.00 H new ATOM 0 HA ARG X 166 16.953 -0.417 0.093 1.00 0.00 H new ATOM 0 HB2 ARG X 166 14.445 0.142 1.717 1.00 0.00 H new ATOM 0 HB3 ARG X 166 15.904 1.103 1.855 1.00 0.00 H new ATOM 0 HG2 ARG X 166 14.392 0.736 -0.757 1.00 0.00 H new ATOM 0 HG3 ARG X 166 14.076 2.048 0.361 1.00 0.00 H new ATOM 0 HD2 ARG X 166 15.543 3.057 -1.171 1.00 0.00 H new ATOM 0 HD3 ARG X 166 16.628 2.605 0.128 1.00 0.00 H new ATOM 0 HE ARG X 166 16.398 1.248 -2.519 1.00 0.00 H new ATOM 0 HH11 ARG X 166 18.170 1.753 0.486 1.00 0.00 H new ATOM 0 HH12 ARG X 166 19.588 0.880 -0.102 1.00 0.00 H new ATOM 0 HH21 ARG X 166 18.190 0.160 -3.209 1.00 0.00 H new ATOM 0 HH22 ARG X 166 19.599 -0.006 -2.156 1.00 0.00 H new