USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 339 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: A 45 ASN : amide:sc= -0.533 K(o=-0.53,f=-2.6!) USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0722 USER MOD Single : A 14 CYS SG : rot 177:sc= -0.127 USER MOD Single : A 19 LYS NZ :NH3+ -151:sc= 1.23 (180deg=0.844) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 83:sc= 0.0433 USER MOD Single : A 38 MET CE :methyl 175:sc= 0 (180deg=-0.0409) USER MOD Single : A 39 HIS : no HE2:sc= 1.13 K(o=1.1,f=-3.6!) USER MOD Single : A 40 CYS SG : rot 180:sc= -0.0704 USER MOD Single : A 42 TYR OH : rot 180:sc= 0.381 USER MOD Single : A 43 CYS SG : rot 91:sc= -0.0746 USER MOD Single : A 46 HIS : no HE2:sc= 1.11 K(o=1.1,f=-3.6!) USER MOD Single : A 50 ASN : amide:sc= 0.613 K(o=0.61,f=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 3.410 -7.781 2.278 1.00 10.00 N ATOM 140 CA SER A 10 2.232 -7.001 1.883 1.00 10.00 C ATOM 141 C SER A 10 2.002 -7.010 0.365 1.00 10.00 C ATOM 142 O SER A 10 2.906 -7.310 -0.423 1.00 10.00 O ATOM 143 CB SER A 10 2.437 -5.549 2.354 1.00 10.00 C ATOM 144 OG SER A 10 1.298 -4.743 2.098 1.00 10.00 O ATOM 0 HA SER A 10 1.354 -7.453 2.345 1.00 10.00 H new ATOM 0 HB2 SER A 10 2.654 -5.541 3.422 1.00 10.00 H new ATOM 0 HB3 SER A 10 3.304 -5.123 1.849 1.00 10.00 H new ATOM 0 HG SER A 10 1.466 -3.830 2.412 1.00 10.00 H new ATOM 150 N ARG A 11 0.803 -6.573 -0.047 1.00 10.00 N ATOM 151 CA ARG A 11 0.380 -6.372 -1.446 1.00 10.00 C ATOM 152 C ARG A 11 1.337 -5.449 -2.195 1.00 10.00 C ATOM 153 O ARG A 11 1.540 -5.603 -3.393 1.00 10.00 O ATOM 154 CB ARG A 11 -1.025 -5.750 -1.421 1.00 10.00 C ATOM 155 CG ARG A 11 -1.685 -5.644 -2.806 1.00 10.00 C ATOM 156 CD ARG A 11 -3.150 -5.208 -2.668 1.00 10.00 C ATOM 157 NE ARG A 11 -3.829 -5.132 -3.977 1.00 10.00 N ATOM 158 CZ ARG A 11 -3.929 -4.079 -4.770 1.00 10.00 C ATOM 159 NH1 ARG A 11 -3.397 -2.921 -4.516 1.00 10.00 N ATOM 160 NH2 ARG A 11 -4.576 -4.143 -5.887 1.00 10.00 N ATOM 0 H ARG A 11 0.064 -6.338 0.616 1.00 10.00 H new ATOM 0 HA ARG A 11 0.380 -7.330 -1.966 1.00 10.00 H new ATOM 0 HB2 ARG A 11 -1.664 -6.346 -0.770 1.00 10.00 H new ATOM 0 HB3 ARG A 11 -0.963 -4.754 -0.982 1.00 10.00 H new ATOM 0 HG2 ARG A 11 -1.142 -4.927 -3.421 1.00 10.00 H new ATOM 0 HG3 ARG A 11 -1.632 -6.606 -3.316 1.00 10.00 H new ATOM 0 HD2 ARG A 11 -3.679 -5.912 -2.025 1.00 10.00 H new ATOM 0 HD3 ARG A 11 -3.194 -4.235 -2.179 1.00 10.00 H new ATOM 0 HE ARG A 11 -4.271 -5.990 -4.307 1.00 10.00 H new ATOM 0 HH11 ARG A 11 -2.862 -2.783 -3.659 1.00 10.00 H new ATOM 0 HH12 ARG A 11 -3.514 -2.150 -5.174 1.00 10.00 H new ATOM 0 HH21 ARG A 11 -5.020 -5.017 -6.170 1.00 10.00 H new ATOM 0 HH22 ARG A 11 -4.642 -3.320 -6.486 1.00 10.00 H new ATOM 174 N GLU A 12 1.945 -4.517 -1.467 1.00 10.00 N ATOM 175 CA GLU A 12 2.909 -3.533 -1.977 1.00 10.00 C ATOM 176 C GLU A 12 4.123 -4.186 -2.669 1.00 10.00 C ATOM 177 O GLU A 12 4.555 -3.710 -3.721 1.00 10.00 O ATOM 178 CB GLU A 12 3.360 -2.655 -0.797 1.00 10.00 C ATOM 179 CG GLU A 12 4.140 -1.408 -1.235 1.00 10.00 C ATOM 180 CD GLU A 12 4.623 -0.597 -0.014 1.00 10.00 C ATOM 181 OE1 GLU A 12 3.780 -0.038 0.730 1.00 10.00 O ATOM 182 OE2 GLU A 12 5.855 -0.512 0.214 1.00 10.00 O ATOM 0 H GLU A 12 1.777 -4.418 -0.466 1.00 10.00 H new ATOM 0 HA GLU A 12 2.421 -2.931 -2.744 1.00 10.00 H new ATOM 0 HB2 GLU A 12 2.484 -2.346 -0.227 1.00 10.00 H new ATOM 0 HB3 GLU A 12 3.983 -3.249 -0.128 1.00 10.00 H new ATOM 0 HG2 GLU A 12 4.997 -1.705 -1.840 1.00 10.00 H new ATOM 0 HG3 GLU A 12 3.507 -0.782 -1.864 1.00 10.00 H new ATOM 189 N ARG A 13 4.648 -5.305 -2.141 1.00 10.00 N ATOM 190 CA ARG A 13 5.768 -6.027 -2.779 1.00 10.00 C ATOM 191 C ARG A 13 5.327 -6.702 -4.082 1.00 10.00 C ATOM 192 O ARG A 13 6.047 -6.653 -5.079 1.00 10.00 O ATOM 193 CB ARG A 13 6.406 -7.044 -1.817 1.00 10.00 C ATOM 194 CG ARG A 13 6.998 -6.380 -0.560 1.00 10.00 C ATOM 195 CD ARG A 13 8.019 -7.284 0.147 1.00 10.00 C ATOM 196 NE ARG A 13 9.285 -7.383 -0.610 1.00 10.00 N ATOM 197 CZ ARG A 13 10.350 -6.606 -0.509 1.00 10.00 C ATOM 198 NH1 ARG A 13 10.436 -5.646 0.369 1.00 10.00 N ATOM 199 NH2 ARG A 13 11.364 -6.776 -1.308 1.00 10.00 N ATOM 0 H ARG A 13 4.317 -5.731 -1.275 1.00 10.00 H new ATOM 0 HA ARG A 13 6.529 -5.288 -3.028 1.00 10.00 H new ATOM 0 HB2 ARG A 13 5.655 -7.776 -1.518 1.00 10.00 H new ATOM 0 HB3 ARG A 13 7.192 -7.589 -2.340 1.00 10.00 H new ATOM 0 HG2 ARG A 13 7.478 -5.442 -0.838 1.00 10.00 H new ATOM 0 HG3 ARG A 13 6.193 -6.133 0.132 1.00 10.00 H new ATOM 0 HD2 ARG A 13 8.222 -6.892 1.144 1.00 10.00 H new ATOM 0 HD3 ARG A 13 7.594 -8.280 0.276 1.00 10.00 H new ATOM 0 HE ARG A 13 9.344 -8.140 -1.291 1.00 10.00 H new ATOM 0 HH11 ARG A 13 9.663 -5.472 1.011 1.00 10.00 H new ATOM 0 HH12 ARG A 13 11.276 -5.069 0.414 1.00 10.00 H new ATOM 0 HH21 ARG A 13 11.339 -7.511 -2.015 1.00 10.00 H new ATOM 0 HH22 ARG A 13 12.184 -6.174 -1.227 1.00 10.00 H new ATOM 213 N CYS A 14 4.124 -7.280 -4.095 1.00 10.00 N ATOM 214 CA CYS A 14 3.531 -7.892 -5.290 1.00 10.00 C ATOM 215 C CYS A 14 3.223 -6.834 -6.372 1.00 10.00 C ATOM 216 O CYS A 14 3.468 -7.048 -7.561 1.00 10.00 O ATOM 217 CB CYS A 14 2.270 -8.649 -4.859 1.00 10.00 C ATOM 218 SG CYS A 14 1.776 -9.762 -6.201 1.00 10.00 S ATOM 0 H CYS A 14 3.527 -7.338 -3.270 1.00 10.00 H new ATOM 0 HA CYS A 14 4.238 -8.588 -5.742 1.00 10.00 H new ATOM 0 HB2 CYS A 14 2.462 -9.216 -3.948 1.00 10.00 H new ATOM 0 HB3 CYS A 14 1.466 -7.948 -4.634 1.00 10.00 H new ATOM 0 HG CYS A 14 0.743 -10.458 -5.829 1.00 10.00 H new ATOM 224 N ALA A 15 2.738 -5.663 -5.949 1.00 10.00 N ATOM 225 CA ALA A 15 2.438 -4.518 -6.808 1.00 10.00 C ATOM 226 C ALA A 15 3.705 -4.014 -7.517 1.00 10.00 C ATOM 227 O ALA A 15 3.710 -3.819 -8.735 1.00 10.00 O ATOM 228 CB ALA A 15 1.839 -3.412 -5.929 1.00 10.00 C ATOM 0 H ALA A 15 2.537 -5.482 -4.965 1.00 10.00 H new ATOM 0 HA ALA A 15 1.730 -4.813 -7.582 1.00 10.00 H new ATOM 0 HB1 ALA A 15 1.605 -2.544 -6.545 1.00 10.00 H new ATOM 0 HB2 ALA A 15 0.927 -3.777 -5.456 1.00 10.00 H new ATOM 0 HB3 ALA A 15 2.558 -3.128 -5.161 1.00 10.00 H new ATOM 234 N ASP A 16 4.799 -3.844 -6.766 1.00 10.00 N ATOM 235 CA ASP A 16 6.095 -3.421 -7.300 1.00 10.00 C ATOM 236 C ASP A 16 6.651 -4.429 -8.325 1.00 10.00 C ATOM 237 O ASP A 16 7.195 -4.032 -9.355 1.00 10.00 O ATOM 238 CB ASP A 16 7.068 -3.203 -6.136 1.00 10.00 C ATOM 239 CG ASP A 16 8.319 -2.441 -6.589 1.00 10.00 C ATOM 240 OD1 ASP A 16 8.207 -1.214 -6.823 1.00 10.00 O ATOM 241 OD2 ASP A 16 9.408 -3.054 -6.695 1.00 10.00 O ATOM 0 H ASP A 16 4.807 -3.999 -5.758 1.00 10.00 H new ATOM 0 HA ASP A 16 5.966 -2.482 -7.838 1.00 10.00 H new ATOM 0 HB2 ASP A 16 6.569 -2.647 -5.342 1.00 10.00 H new ATOM 0 HB3 ASP A 16 7.359 -4.166 -5.717 1.00 10.00 H new ATOM 246 N ALA A 17 6.465 -5.732 -8.082 1.00 10.00 N ATOM 247 CA ALA A 17 6.872 -6.798 -8.999 1.00 10.00 C ATOM 248 C ALA A 17 6.074 -6.799 -10.321 1.00 10.00 C ATOM 249 O ALA A 17 6.624 -7.144 -11.369 1.00 10.00 O ATOM 250 CB ALA A 17 6.765 -8.145 -8.273 1.00 10.00 C ATOM 0 H ALA A 17 6.022 -6.078 -7.231 1.00 10.00 H new ATOM 0 HA ALA A 17 7.907 -6.618 -9.291 1.00 10.00 H new ATOM 0 HB1 ALA A 17 7.066 -8.947 -8.947 1.00 10.00 H new ATOM 0 HB2 ALA A 17 7.418 -8.141 -7.400 1.00 10.00 H new ATOM 0 HB3 ALA A 17 5.735 -8.306 -7.955 1.00 10.00 H new ATOM 256 N LEU A 18 4.788 -6.421 -10.302 1.00 10.00 N ATOM 257 CA LEU A 18 3.942 -6.335 -11.481 1.00 10.00 C ATOM 258 C LEU A 18 4.271 -5.075 -12.310 1.00 10.00 C ATOM 259 O LEU A 18 4.383 -5.160 -13.534 1.00 10.00 O ATOM 260 CB LEU A 18 2.485 -6.377 -10.974 1.00 10.00 C ATOM 261 CG LEU A 18 1.439 -5.906 -11.986 1.00 10.00 C ATOM 262 CD1 LEU A 18 1.406 -6.746 -13.265 1.00 10.00 C ATOM 263 CD2 LEU A 18 0.042 -5.949 -11.377 1.00 10.00 C ATOM 0 H LEU A 18 4.304 -6.162 -9.442 1.00 10.00 H new ATOM 0 HA LEU A 18 4.112 -7.165 -12.167 1.00 10.00 H new ATOM 0 HB2 LEU A 18 2.248 -7.399 -10.677 1.00 10.00 H new ATOM 0 HB3 LEU A 18 2.409 -5.759 -10.079 1.00 10.00 H new ATOM 0 HG LEU A 18 1.731 -4.888 -12.245 1.00 10.00 H new ATOM 0 HD11 LEU A 18 0.642 -6.356 -13.937 1.00 10.00 H new ATOM 0 HD12 LEU A 18 2.378 -6.700 -13.756 1.00 10.00 H new ATOM 0 HD13 LEU A 18 1.174 -7.781 -13.015 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -0.687 -5.610 -12.113 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -0.193 -6.970 -11.077 1.00 10.00 H new ATOM 0 HD23 LEU A 18 0.005 -5.297 -10.504 1.00 10.00 H new ATOM 275 N LYS A 19 4.429 -3.900 -11.678 1.00 10.00 N ATOM 276 CA LYS A 19 4.668 -2.626 -12.361 1.00 10.00 C ATOM 277 C LYS A 19 5.904 -2.597 -13.272 1.00 10.00 C ATOM 278 O LYS A 19 5.905 -1.840 -14.242 1.00 10.00 O ATOM 279 CB LYS A 19 4.648 -1.499 -11.308 1.00 10.00 C ATOM 280 CG LYS A 19 6.037 -1.004 -10.878 1.00 10.00 C ATOM 281 CD LYS A 19 5.994 0.024 -9.743 1.00 10.00 C ATOM 282 CE LYS A 19 7.410 0.574 -9.522 1.00 10.00 C ATOM 283 NZ LYS A 19 7.584 1.130 -8.159 1.00 10.00 N ATOM 0 H LYS A 19 4.393 -3.812 -10.662 1.00 10.00 H new ATOM 0 HA LYS A 19 3.859 -2.472 -13.076 1.00 10.00 H new ATOM 0 HB2 LYS A 19 4.083 -0.656 -11.707 1.00 10.00 H new ATOM 0 HB3 LYS A 19 4.113 -1.852 -10.426 1.00 10.00 H new ATOM 0 HG2 LYS A 19 6.637 -1.858 -10.562 1.00 10.00 H new ATOM 0 HG3 LYS A 19 6.539 -0.563 -11.739 1.00 10.00 H new ATOM 0 HD2 LYS A 19 5.309 0.834 -9.993 1.00 10.00 H new ATOM 0 HD3 LYS A 19 5.621 -0.438 -8.829 1.00 10.00 H new ATOM 0 HE2 LYS A 19 8.137 -0.222 -9.684 1.00 10.00 H new ATOM 0 HE3 LYS A 19 7.617 1.350 -10.259 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 8.296 1.888 -8.181 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 6.678 1.516 -7.823 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 7.900 0.377 -7.515 1.00 10.00 H new ATOM 297 N THR A 20 6.942 -3.383 -12.981 1.00 10.00 N ATOM 298 CA THR A 20 8.188 -3.423 -13.774 1.00 10.00 C ATOM 299 C THR A 20 8.076 -4.208 -15.089 1.00 10.00 C ATOM 300 O THR A 20 8.977 -4.113 -15.928 1.00 10.00 O ATOM 301 CB THR A 20 9.356 -3.991 -12.950 1.00 10.00 C ATOM 302 OG1 THR A 20 9.013 -5.249 -12.414 1.00 10.00 O ATOM 303 CG2 THR A 20 9.737 -3.067 -11.792 1.00 10.00 C ATOM 0 H THR A 20 6.949 -4.018 -12.183 1.00 10.00 H new ATOM 0 HA THR A 20 8.379 -2.383 -14.037 1.00 10.00 H new ATOM 0 HB THR A 20 10.205 -4.082 -13.628 1.00 10.00 H new ATOM 0 HG1 THR A 20 9.766 -5.599 -11.893 1.00 10.00 H new ATOM 0 HG21 THR A 20 10.566 -3.504 -11.235 1.00 10.00 H new ATOM 0 HG22 THR A 20 10.037 -2.096 -12.185 1.00 10.00 H new ATOM 0 HG23 THR A 20 8.881 -2.942 -11.130 1.00 10.00 H new ATOM 311 N LEU A 21 6.994 -4.967 -15.308 1.00 10.00 N ATOM 312 CA LEU A 21 6.771 -5.738 -16.536 1.00 10.00 C ATOM 313 C LEU A 21 6.501 -4.830 -17.764 1.00 10.00 C ATOM 314 O LEU A 21 6.035 -3.696 -17.587 1.00 10.00 O ATOM 315 CB LEU A 21 5.607 -6.719 -16.302 1.00 10.00 C ATOM 316 CG LEU A 21 5.852 -7.773 -15.203 1.00 10.00 C ATOM 317 CD1 LEU A 21 4.656 -8.723 -15.133 1.00 10.00 C ATOM 318 CD2 LEU A 21 7.104 -8.619 -15.452 1.00 10.00 C ATOM 0 H LEU A 21 6.240 -5.063 -14.628 1.00 10.00 H new ATOM 0 HA LEU A 21 7.681 -6.292 -16.767 1.00 10.00 H new ATOM 0 HB2 LEU A 21 4.716 -6.147 -16.043 1.00 10.00 H new ATOM 0 HB3 LEU A 21 5.393 -7.235 -17.238 1.00 10.00 H new ATOM 0 HG LEU A 21 5.991 -7.223 -14.272 1.00 10.00 H new ATOM 0 HD11 LEU A 21 4.828 -9.468 -14.357 1.00 10.00 H new ATOM 0 HD12 LEU A 21 3.755 -8.157 -14.899 1.00 10.00 H new ATOM 0 HD13 LEU A 21 4.531 -9.222 -16.094 1.00 10.00 H new ATOM 0 HD21 LEU A 21 7.221 -9.342 -14.644 1.00 10.00 H new ATOM 0 HD22 LEU A 21 7.003 -9.148 -16.400 1.00 10.00 H new ATOM 0 HD23 LEU A 21 7.980 -7.971 -15.489 1.00 10.00 H new ATOM 330 N PRO A 22 6.779 -5.299 -19.002 1.00 10.00 N ATOM 331 CA PRO A 22 6.566 -4.541 -20.240 1.00 10.00 C ATOM 332 C PRO A 22 5.166 -3.922 -20.368 1.00 10.00 C ATOM 333 O PRO A 22 4.149 -4.588 -20.156 1.00 10.00 O ATOM 334 CB PRO A 22 6.842 -5.519 -21.387 1.00 10.00 C ATOM 335 CG PRO A 22 7.830 -6.503 -20.770 1.00 10.00 C ATOM 336 CD PRO A 22 7.345 -6.605 -19.326 1.00 10.00 C ATOM 0 HA PRO A 22 7.236 -3.681 -20.254 1.00 10.00 H new ATOM 0 HB2 PRO A 22 5.932 -6.017 -21.720 1.00 10.00 H new ATOM 0 HB3 PRO A 22 7.265 -5.014 -22.255 1.00 10.00 H new ATOM 0 HG2 PRO A 22 7.807 -7.469 -21.274 1.00 10.00 H new ATOM 0 HG3 PRO A 22 8.855 -6.137 -20.828 1.00 10.00 H new ATOM 0 HD2 PRO A 22 6.598 -7.392 -19.219 1.00 10.00 H new ATOM 0 HD3 PRO A 22 8.167 -6.852 -18.654 1.00 10.00 H new ATOM 344 N ASP A 23 5.118 -2.641 -20.743 1.00 10.00 N ATOM 345 CA ASP A 23 3.874 -1.873 -20.895 1.00 10.00 C ATOM 346 C ASP A 23 2.884 -2.501 -21.889 1.00 10.00 C ATOM 347 O ASP A 23 1.681 -2.514 -21.632 1.00 10.00 O ATOM 348 CB ASP A 23 4.204 -0.439 -21.333 1.00 10.00 C ATOM 349 CG ASP A 23 5.028 0.307 -20.278 1.00 10.00 C ATOM 350 OD1 ASP A 23 4.508 0.526 -19.158 1.00 10.00 O ATOM 351 OD2 ASP A 23 6.197 0.665 -20.555 1.00 10.00 O ATOM 0 H ASP A 23 5.955 -2.097 -20.954 1.00 10.00 H new ATOM 0 HA ASP A 23 3.384 -1.876 -19.921 1.00 10.00 H new ATOM 0 HB2 ASP A 23 4.756 -0.465 -22.273 1.00 10.00 H new ATOM 0 HB3 ASP A 23 3.278 0.105 -21.522 1.00 10.00 H new ATOM 356 N GLU A 24 3.375 -3.039 -23.011 1.00 10.00 N ATOM 357 CA GLU A 24 2.532 -3.673 -24.033 1.00 10.00 C ATOM 358 C GLU A 24 1.833 -4.940 -23.510 1.00 10.00 C ATOM 359 O GLU A 24 0.644 -5.131 -23.759 1.00 10.00 O ATOM 360 CB GLU A 24 3.386 -3.974 -25.276 1.00 10.00 C ATOM 361 CG GLU A 24 2.549 -4.482 -26.458 1.00 10.00 C ATOM 362 CD GLU A 24 3.411 -4.622 -27.728 1.00 10.00 C ATOM 363 OE1 GLU A 24 4.031 -5.694 -27.935 1.00 10.00 O ATOM 364 OE2 GLU A 24 3.471 -3.662 -28.537 1.00 10.00 O ATOM 0 H GLU A 24 4.370 -3.047 -23.237 1.00 10.00 H new ATOM 0 HA GLU A 24 1.735 -2.979 -24.302 1.00 10.00 H new ATOM 0 HB2 GLU A 24 3.918 -3.071 -25.574 1.00 10.00 H new ATOM 0 HB3 GLU A 24 4.140 -4.719 -25.023 1.00 10.00 H new ATOM 0 HG2 GLU A 24 2.107 -5.446 -26.207 1.00 10.00 H new ATOM 0 HG3 GLU A 24 1.726 -3.793 -26.647 1.00 10.00 H new ATOM 371 N GLU A 25 2.530 -5.789 -22.744 1.00 10.00 N ATOM 372 CA GLU A 25 1.931 -7.003 -22.166 1.00 10.00 C ATOM 373 C GLU A 25 0.879 -6.654 -21.104 1.00 10.00 C ATOM 374 O GLU A 25 -0.216 -7.222 -21.108 1.00 10.00 O ATOM 375 CB GLU A 25 3.005 -7.925 -21.566 1.00 10.00 C ATOM 376 CG GLU A 25 3.963 -8.474 -22.632 1.00 10.00 C ATOM 377 CD GLU A 25 4.801 -9.644 -22.080 1.00 10.00 C ATOM 378 OE1 GLU A 25 5.694 -9.416 -21.229 1.00 10.00 O ATOM 379 OE2 GLU A 25 4.577 -10.807 -22.501 1.00 10.00 O ATOM 0 H GLU A 25 3.514 -5.658 -22.508 1.00 10.00 H new ATOM 0 HA GLU A 25 1.436 -7.536 -22.978 1.00 10.00 H new ATOM 0 HB2 GLU A 25 3.575 -7.376 -20.817 1.00 10.00 H new ATOM 0 HB3 GLU A 25 2.522 -8.756 -21.052 1.00 10.00 H new ATOM 0 HG2 GLU A 25 3.393 -8.809 -23.499 1.00 10.00 H new ATOM 0 HG3 GLU A 25 4.625 -7.679 -22.974 1.00 10.00 H new ATOM 386 N VAL A 26 1.181 -5.688 -20.227 1.00 10.00 N ATOM 387 CA VAL A 26 0.249 -5.196 -19.197 1.00 10.00 C ATOM 388 C VAL A 26 -1.010 -4.616 -19.857 1.00 10.00 C ATOM 389 O VAL A 26 -2.127 -4.986 -19.494 1.00 10.00 O ATOM 390 CB VAL A 26 0.960 -4.169 -18.287 1.00 10.00 C ATOM 391 CG1 VAL A 26 0.011 -3.418 -17.344 1.00 10.00 C ATOM 392 CG2 VAL A 26 2.011 -4.870 -17.413 1.00 10.00 C ATOM 0 H VAL A 26 2.087 -5.220 -20.210 1.00 10.00 H new ATOM 0 HA VAL A 26 -0.070 -6.025 -18.565 1.00 10.00 H new ATOM 0 HB VAL A 26 1.411 -3.447 -18.967 1.00 10.00 H new ATOM 0 HG11 VAL A 26 0.582 -2.715 -16.737 1.00 10.00 H new ATOM 0 HG12 VAL A 26 -0.729 -2.873 -17.930 1.00 10.00 H new ATOM 0 HG13 VAL A 26 -0.495 -4.131 -16.693 1.00 10.00 H new ATOM 0 HG21 VAL A 26 2.504 -4.135 -16.777 1.00 10.00 H new ATOM 0 HG22 VAL A 26 1.524 -5.620 -16.790 1.00 10.00 H new ATOM 0 HG23 VAL A 26 2.751 -5.353 -18.051 1.00 10.00 H new ATOM 402 N ASP A 27 -0.850 -3.749 -20.861 1.00 10.00 N ATOM 403 CA ASP A 27 -1.969 -3.151 -21.597 1.00 10.00 C ATOM 404 C ASP A 27 -2.830 -4.197 -22.328 1.00 10.00 C ATOM 405 O ASP A 27 -4.056 -4.113 -22.270 1.00 10.00 O ATOM 406 CB ASP A 27 -1.435 -2.094 -22.573 1.00 10.00 C ATOM 407 CG ASP A 27 -2.577 -1.344 -23.280 1.00 10.00 C ATOM 408 OD1 ASP A 27 -3.261 -0.526 -22.620 1.00 10.00 O ATOM 409 OD2 ASP A 27 -2.775 -1.547 -24.502 1.00 10.00 O ATOM 0 H ASP A 27 0.065 -3.440 -21.188 1.00 10.00 H new ATOM 0 HA ASP A 27 -2.627 -2.675 -20.870 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -0.811 -1.382 -22.033 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -0.799 -2.574 -23.317 1.00 10.00 H new ATOM 414 N SER A 28 -2.224 -5.199 -22.981 1.00 10.00 N ATOM 415 CA SER A 28 -2.961 -6.257 -23.694 1.00 10.00 C ATOM 416 C SER A 28 -3.895 -7.059 -22.780 1.00 10.00 C ATOM 417 O SER A 28 -5.037 -7.320 -23.163 1.00 10.00 O ATOM 418 CB SER A 28 -2.002 -7.217 -24.407 1.00 10.00 C ATOM 419 OG SER A 28 -1.484 -6.614 -25.583 1.00 10.00 O ATOM 0 H SER A 28 -1.210 -5.300 -23.031 1.00 10.00 H new ATOM 0 HA SER A 28 -3.579 -5.741 -24.429 1.00 10.00 H new ATOM 0 HB2 SER A 28 -1.184 -7.488 -23.739 1.00 10.00 H new ATOM 0 HB3 SER A 28 -2.524 -8.139 -24.663 1.00 10.00 H new ATOM 0 HG SER A 28 -0.724 -6.041 -25.349 1.00 10.00 H new ATOM 425 N ILE A 29 -3.456 -7.436 -21.570 1.00 10.00 N ATOM 426 CA ILE A 29 -4.302 -8.170 -20.617 1.00 10.00 C ATOM 427 C ILE A 29 -5.458 -7.275 -20.136 1.00 10.00 C ATOM 428 O ILE A 29 -6.622 -7.684 -20.161 1.00 10.00 O ATOM 429 CB ILE A 29 -3.477 -8.715 -19.425 1.00 10.00 C ATOM 430 CG1 ILE A 29 -2.323 -9.635 -19.892 1.00 10.00 C ATOM 431 CG2 ILE A 29 -4.406 -9.505 -18.483 1.00 10.00 C ATOM 432 CD1 ILE A 29 -1.280 -9.915 -18.800 1.00 10.00 C ATOM 0 H ILE A 29 -2.515 -7.243 -21.227 1.00 10.00 H new ATOM 0 HA ILE A 29 -4.725 -9.033 -21.131 1.00 10.00 H new ATOM 0 HB ILE A 29 -3.037 -7.863 -18.906 1.00 10.00 H new ATOM 0 HG12 ILE A 29 -2.740 -10.582 -20.235 1.00 10.00 H new ATOM 0 HG13 ILE A 29 -1.827 -9.176 -20.747 1.00 10.00 H new ATOM 0 HG21 ILE A 29 -3.829 -9.891 -17.642 1.00 10.00 H new ATOM 0 HG22 ILE A 29 -5.193 -8.848 -18.112 1.00 10.00 H new ATOM 0 HG23 ILE A 29 -4.854 -10.336 -19.027 1.00 10.00 H new ATOM 0 HD11 ILE A 29 -0.502 -10.566 -19.198 1.00 10.00 H new ATOM 0 HD12 ILE A 29 -0.835 -8.975 -18.473 1.00 10.00 H new ATOM 0 HD13 ILE A 29 -1.762 -10.403 -17.953 1.00 10.00 H new ATOM 444 N LEU A 30 -5.165 -6.028 -19.749 1.00 10.00 N ATOM 445 CA LEU A 30 -6.180 -5.064 -19.304 1.00 10.00 C ATOM 446 C LEU A 30 -7.224 -4.767 -20.397 1.00 10.00 C ATOM 447 O LEU A 30 -8.409 -4.643 -20.089 1.00 10.00 O ATOM 448 CB LEU A 30 -5.491 -3.772 -18.829 1.00 10.00 C ATOM 449 CG LEU A 30 -4.638 -3.937 -17.556 1.00 10.00 C ATOM 450 CD1 LEU A 30 -3.822 -2.666 -17.330 1.00 10.00 C ATOM 451 CD2 LEU A 30 -5.487 -4.211 -16.313 1.00 10.00 C ATOM 0 H LEU A 30 -4.215 -5.657 -19.735 1.00 10.00 H new ATOM 0 HA LEU A 30 -6.725 -5.509 -18.471 1.00 10.00 H new ATOM 0 HB2 LEU A 30 -4.856 -3.397 -19.631 1.00 10.00 H new ATOM 0 HB3 LEU A 30 -6.253 -3.014 -18.646 1.00 10.00 H new ATOM 0 HG LEU A 30 -3.988 -4.798 -17.708 1.00 10.00 H new ATOM 0 HD11 LEU A 30 -3.217 -2.777 -16.430 1.00 10.00 H new ATOM 0 HD12 LEU A 30 -3.171 -2.495 -18.187 1.00 10.00 H new ATOM 0 HD13 LEU A 30 -4.496 -1.817 -17.211 1.00 10.00 H new ATOM 0 HD21 LEU A 30 -4.837 -4.319 -15.445 1.00 10.00 H new ATOM 0 HD22 LEU A 30 -6.174 -3.380 -16.151 1.00 10.00 H new ATOM 0 HD23 LEU A 30 -6.056 -5.129 -16.456 1.00 10.00 H new ATOM 463 N ALA A 31 -6.811 -4.698 -21.665 1.00 10.00 N ATOM 464 CA ALA A 31 -7.684 -4.463 -22.818 1.00 10.00 C ATOM 465 C ALA A 31 -8.675 -5.613 -23.126 1.00 10.00 C ATOM 466 O ALA A 31 -9.582 -5.423 -23.940 1.00 10.00 O ATOM 467 CB ALA A 31 -6.801 -4.156 -24.035 1.00 10.00 C ATOM 0 H ALA A 31 -5.831 -4.807 -21.925 1.00 10.00 H new ATOM 0 HA ALA A 31 -8.324 -3.616 -22.571 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -7.431 -3.978 -24.906 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -6.200 -3.269 -23.834 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -6.143 -5.003 -24.230 1.00 10.00 H new ATOM 473 N GLU A 32 -8.532 -6.790 -22.499 1.00 10.00 N ATOM 474 CA GLU A 32 -9.408 -7.957 -22.718 1.00 10.00 C ATOM 475 C GLU A 32 -10.064 -8.512 -21.437 1.00 10.00 C ATOM 476 O GLU A 32 -11.109 -9.159 -21.528 1.00 10.00 O ATOM 477 CB GLU A 32 -8.637 -9.073 -23.445 1.00 10.00 C ATOM 478 CG GLU A 32 -8.254 -8.692 -24.881 1.00 10.00 C ATOM 479 CD GLU A 32 -7.732 -9.917 -25.658 1.00 10.00 C ATOM 480 OE1 GLU A 32 -6.506 -10.185 -25.644 1.00 10.00 O ATOM 481 OE2 GLU A 32 -8.548 -10.622 -26.303 1.00 10.00 O ATOM 0 H GLU A 32 -7.795 -6.963 -21.815 1.00 10.00 H new ATOM 0 HA GLU A 32 -10.228 -7.597 -23.339 1.00 10.00 H new ATOM 0 HB2 GLU A 32 -7.733 -9.309 -22.883 1.00 10.00 H new ATOM 0 HB3 GLU A 32 -9.246 -9.977 -23.464 1.00 10.00 H new ATOM 0 HG2 GLU A 32 -9.121 -8.274 -25.393 1.00 10.00 H new ATOM 0 HG3 GLU A 32 -7.489 -7.915 -24.863 1.00 10.00 H new ATOM 488 N ASP A 33 -9.495 -8.264 -20.250 1.00 10.00 N ATOM 489 CA ASP A 33 -10.010 -8.752 -18.960 1.00 10.00 C ATOM 490 C ASP A 33 -10.208 -7.660 -17.887 1.00 10.00 C ATOM 491 O ASP A 33 -10.905 -7.900 -16.900 1.00 10.00 O ATOM 492 CB ASP A 33 -9.057 -9.838 -18.434 1.00 10.00 C ATOM 493 CG ASP A 33 -9.196 -11.161 -19.206 1.00 10.00 C ATOM 494 OD1 ASP A 33 -10.203 -11.880 -18.991 1.00 10.00 O ATOM 495 OD2 ASP A 33 -8.291 -11.511 -20.001 1.00 10.00 O ATOM 0 H ASP A 33 -8.646 -7.707 -20.156 1.00 10.00 H new ATOM 0 HA ASP A 33 -11.008 -9.147 -19.151 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -8.029 -9.483 -18.508 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -9.258 -10.014 -17.377 1.00 10.00 H new ATOM 500 N GLY A 34 -9.634 -6.461 -18.055 1.00 10.00 N ATOM 501 CA GLY A 34 -9.749 -5.342 -17.102 1.00 10.00 C ATOM 502 C GLY A 34 -8.987 -5.521 -15.777 1.00 10.00 C ATOM 503 O GLY A 34 -9.033 -4.640 -14.914 1.00 10.00 O ATOM 0 H GLY A 34 -9.066 -6.235 -18.871 1.00 10.00 H new ATOM 0 HA2 GLY A 34 -9.390 -4.435 -17.588 1.00 10.00 H new ATOM 0 HA3 GLY A 34 -10.804 -5.186 -16.876 1.00 10.00 H new ATOM 507 N GLU A 35 -8.282 -6.641 -15.599 1.00 10.00 N ATOM 508 CA GLU A 35 -7.508 -6.976 -14.397 1.00 10.00 C ATOM 509 C GLU A 35 -6.323 -7.910 -14.688 1.00 10.00 C ATOM 510 O GLU A 35 -6.314 -8.641 -15.680 1.00 10.00 O ATOM 511 CB GLU A 35 -8.421 -7.629 -13.338 1.00 10.00 C ATOM 512 CG GLU A 35 -9.038 -8.973 -13.761 1.00 10.00 C ATOM 513 CD GLU A 35 -9.999 -9.510 -12.683 1.00 10.00 C ATOM 514 OE1 GLU A 35 -11.119 -8.963 -12.528 1.00 10.00 O ATOM 515 OE2 GLU A 35 -9.648 -10.496 -11.990 1.00 10.00 O ATOM 0 H GLU A 35 -8.231 -7.367 -16.313 1.00 10.00 H new ATOM 0 HA GLU A 35 -7.102 -6.037 -14.021 1.00 10.00 H new ATOM 0 HB2 GLU A 35 -7.845 -7.781 -12.425 1.00 10.00 H new ATOM 0 HB3 GLU A 35 -9.226 -6.936 -13.095 1.00 10.00 H new ATOM 0 HG2 GLU A 35 -9.575 -8.849 -14.701 1.00 10.00 H new ATOM 0 HG3 GLU A 35 -8.245 -9.700 -13.940 1.00 10.00 H new ATOM 522 N ILE A 36 -5.346 -7.910 -13.779 1.00 10.00 N ATOM 523 CA ILE A 36 -4.152 -8.764 -13.774 1.00 10.00 C ATOM 524 C ILE A 36 -3.970 -9.312 -12.353 1.00 10.00 C ATOM 525 O ILE A 36 -4.076 -8.572 -11.374 1.00 10.00 O ATOM 526 CB ILE A 36 -2.895 -7.975 -14.220 1.00 10.00 C ATOM 527 CG1 ILE A 36 -2.995 -7.531 -15.696 1.00 10.00 C ATOM 528 CG2 ILE A 36 -1.622 -8.830 -14.038 1.00 10.00 C ATOM 529 CD1 ILE A 36 -2.023 -6.405 -16.047 1.00 10.00 C ATOM 0 H ILE A 36 -5.366 -7.278 -12.979 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.282 -9.582 -14.482 1.00 10.00 H new ATOM 0 HB ILE A 36 -2.836 -7.087 -13.590 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -2.799 -8.387 -16.341 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -4.013 -7.202 -15.903 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -0.751 -8.258 -14.357 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -1.513 -9.102 -12.988 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -1.702 -9.735 -14.641 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -2.141 -6.137 -17.097 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -2.234 -5.535 -15.425 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -1.001 -6.739 -15.870 1.00 10.00 H new ATOM 541 N ASP A 37 -3.658 -10.600 -12.241 1.00 10.00 N ATOM 542 CA ASP A 37 -3.365 -11.287 -10.980 1.00 10.00 C ATOM 543 C ASP A 37 -1.867 -11.640 -10.952 1.00 10.00 C ATOM 544 O ASP A 37 -1.318 -12.115 -11.952 1.00 10.00 O ATOM 545 CB ASP A 37 -4.264 -12.524 -10.860 1.00 10.00 C ATOM 546 CG ASP A 37 -4.011 -13.303 -9.561 1.00 10.00 C ATOM 547 OD1 ASP A 37 -4.668 -13.004 -8.536 1.00 10.00 O ATOM 548 OD2 ASP A 37 -3.175 -14.237 -9.572 1.00 10.00 O ATOM 0 H ASP A 37 -3.599 -11.218 -13.051 1.00 10.00 H new ATOM 0 HA ASP A 37 -3.575 -10.650 -10.121 1.00 10.00 H new ATOM 0 HB2 ASP A 37 -5.309 -12.216 -10.899 1.00 10.00 H new ATOM 0 HB3 ASP A 37 -4.092 -13.180 -11.714 1.00 10.00 H new ATOM 553 N MET A 38 -1.198 -11.389 -9.823 1.00 10.00 N ATOM 554 CA MET A 38 0.241 -11.620 -9.649 1.00 10.00 C ATOM 555 C MET A 38 0.529 -12.393 -8.355 1.00 10.00 C ATOM 556 O MET A 38 -0.190 -12.265 -7.361 1.00 10.00 O ATOM 557 CB MET A 38 0.971 -10.265 -9.713 1.00 10.00 C ATOM 558 CG MET A 38 2.503 -10.378 -9.679 1.00 10.00 C ATOM 559 SD MET A 38 3.261 -11.429 -10.955 1.00 10.00 S ATOM 560 CE MET A 38 2.755 -10.555 -12.462 1.00 10.00 C ATOM 0 H MET A 38 -1.648 -11.013 -8.989 1.00 10.00 H new ATOM 0 HA MET A 38 0.617 -12.249 -10.455 1.00 10.00 H new ATOM 0 HB2 MET A 38 0.675 -9.747 -10.626 1.00 10.00 H new ATOM 0 HB3 MET A 38 0.644 -9.648 -8.876 1.00 10.00 H new ATOM 0 HG2 MET A 38 2.922 -9.376 -9.768 1.00 10.00 H new ATOM 0 HG3 MET A 38 2.796 -10.761 -8.702 1.00 10.00 H new ATOM 0 HE1 MET A 38 3.217 -11.027 -13.329 1.00 10.00 H new ATOM 0 HE2 MET A 38 1.670 -10.598 -12.561 1.00 10.00 H new ATOM 0 HE3 MET A 38 3.073 -9.514 -12.403 1.00 10.00 H new ATOM 570 N HIS A 39 1.584 -13.212 -8.382 1.00 10.00 N ATOM 571 CA HIS A 39 2.003 -14.074 -7.277 1.00 10.00 C ATOM 572 C HIS A 39 3.087 -13.432 -6.390 1.00 10.00 C ATOM 573 O HIS A 39 4.066 -12.857 -6.875 1.00 10.00 O ATOM 574 CB HIS A 39 2.500 -15.402 -7.870 1.00 10.00 C ATOM 575 CG HIS A 39 2.896 -16.426 -6.834 1.00 10.00 C ATOM 576 ND1 HIS A 39 4.178 -16.727 -6.433 1.00 10.00 N ATOM 577 CD2 HIS A 39 2.053 -17.238 -6.124 1.00 10.00 C ATOM 578 CE1 HIS A 39 4.112 -17.689 -5.499 1.00 10.00 C ATOM 579 NE2 HIS A 39 2.832 -18.041 -5.277 1.00 10.00 N ATOM 0 H HIS A 39 2.188 -13.295 -9.200 1.00 10.00 H new ATOM 0 HA HIS A 39 1.147 -14.238 -6.623 1.00 10.00 H new ATOM 0 HB2 HIS A 39 1.717 -15.822 -8.501 1.00 10.00 H new ATOM 0 HB3 HIS A 39 3.356 -15.203 -8.515 1.00 10.00 H new ATOM 0 HD1 HIS A 39 5.032 -16.294 -6.785 1.00 10.00 H new ATOM 0 HD2 HIS A 39 0.976 -17.257 -6.202 1.00 10.00 H new ATOM 0 HE1 HIS A 39 4.966 -18.120 -4.997 1.00 10.00 H new ATOM 587 N CYS A 40 2.919 -13.594 -5.078 1.00 10.00 N ATOM 588 CA CYS A 40 3.831 -13.183 -4.021 1.00 10.00 C ATOM 589 C CYS A 40 4.935 -14.248 -3.876 1.00 10.00 C ATOM 590 O CYS A 40 4.833 -15.166 -3.059 1.00 10.00 O ATOM 591 CB CYS A 40 3.012 -12.998 -2.733 1.00 10.00 C ATOM 592 SG CYS A 40 4.061 -12.415 -1.372 1.00 10.00 S ATOM 0 H CYS A 40 2.085 -14.047 -4.705 1.00 10.00 H new ATOM 0 HA CYS A 40 4.322 -12.237 -4.249 1.00 10.00 H new ATOM 0 HB2 CYS A 40 2.208 -12.283 -2.909 1.00 10.00 H new ATOM 0 HB3 CYS A 40 2.544 -13.943 -2.457 1.00 10.00 H new ATOM 0 HG CYS A 40 3.340 -12.267 -0.301 1.00 10.00 H new ATOM 597 N ASP A 41 5.990 -14.153 -4.691 1.00 10.00 N ATOM 598 CA ASP A 41 7.125 -15.094 -4.654 1.00 10.00 C ATOM 599 C ASP A 41 7.845 -15.105 -3.287 1.00 10.00 C ATOM 600 O ASP A 41 8.529 -16.073 -2.942 1.00 10.00 O ATOM 601 CB ASP A 41 8.126 -14.764 -5.774 1.00 10.00 C ATOM 602 CG ASP A 41 7.601 -15.044 -7.195 1.00 10.00 C ATOM 603 OD1 ASP A 41 6.691 -15.889 -7.368 1.00 10.00 O ATOM 604 OD2 ASP A 41 8.133 -14.436 -8.155 1.00 10.00 O ATOM 0 H ASP A 41 6.086 -13.423 -5.397 1.00 10.00 H new ATOM 0 HA ASP A 41 6.715 -16.092 -4.809 1.00 10.00 H new ATOM 0 HB2 ASP A 41 8.401 -13.712 -5.701 1.00 10.00 H new ATOM 0 HB3 ASP A 41 9.036 -15.343 -5.615 1.00 10.00 H new ATOM 609 N TYR A 42 7.670 -14.042 -2.497 1.00 10.00 N ATOM 610 CA TYR A 42 8.221 -13.873 -1.155 1.00 10.00 C ATOM 611 C TYR A 42 7.614 -14.828 -0.110 1.00 10.00 C ATOM 612 O TYR A 42 8.334 -15.263 0.796 1.00 10.00 O ATOM 613 CB TYR A 42 7.954 -12.428 -0.713 1.00 10.00 C ATOM 614 CG TYR A 42 8.704 -11.378 -1.513 1.00 10.00 C ATOM 615 CD1 TYR A 42 10.067 -11.145 -1.250 1.00 10.00 C ATOM 616 CD2 TYR A 42 8.048 -10.649 -2.527 1.00 10.00 C ATOM 617 CE1 TYR A 42 10.779 -10.191 -2.001 1.00 10.00 C ATOM 618 CE2 TYR A 42 8.760 -9.702 -3.289 1.00 10.00 C ATOM 619 CZ TYR A 42 10.129 -9.474 -3.028 1.00 10.00 C ATOM 620 OH TYR A 42 10.814 -8.512 -3.703 1.00 10.00 O ATOM 0 H TYR A 42 7.114 -13.240 -2.792 1.00 10.00 H new ATOM 0 HA TYR A 42 9.285 -14.105 -1.209 1.00 10.00 H new ATOM 0 HB2 TYR A 42 6.885 -12.230 -0.789 1.00 10.00 H new ATOM 0 HB3 TYR A 42 8.223 -12.327 0.338 1.00 10.00 H new ATOM 0 HD1 TYR A 42 10.568 -11.700 -0.470 1.00 10.00 H new ATOM 0 HD2 TYR A 42 6.999 -10.817 -2.719 1.00 10.00 H new ATOM 0 HE1 TYR A 42 11.822 -10.008 -1.791 1.00 10.00 H new ATOM 0 HE2 TYR A 42 8.260 -9.151 -4.072 1.00 10.00 H new ATOM 0 HH TYR A 42 10.231 -8.109 -4.380 1.00 10.00 H new ATOM 630 N CYS A 43 6.310 -15.124 -0.218 1.00 10.00 N ATOM 631 CA CYS A 43 5.553 -15.900 0.777 1.00 10.00 C ATOM 632 C CYS A 43 4.707 -17.076 0.237 1.00 10.00 C ATOM 633 O CYS A 43 4.502 -18.052 0.965 1.00 10.00 O ATOM 634 CB CYS A 43 4.619 -14.934 1.527 1.00 10.00 C ATOM 635 SG CYS A 43 5.446 -13.398 2.033 1.00 10.00 S ATOM 0 H CYS A 43 5.742 -14.826 -1.012 1.00 10.00 H new ATOM 0 HA CYS A 43 6.307 -16.365 1.412 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.770 -14.690 0.889 1.00 10.00 H new ATOM 0 HB3 CYS A 43 4.221 -15.434 2.410 1.00 10.00 H new ATOM 0 HG CYS A 43 5.320 -12.508 1.094 1.00 10.00 H new ATOM 640 N GLY A 44 4.206 -17.002 -1.001 1.00 10.00 N ATOM 641 CA GLY A 44 3.360 -18.042 -1.608 1.00 10.00 C ATOM 642 C GLY A 44 1.866 -17.688 -1.584 1.00 10.00 C ATOM 643 O GLY A 44 1.035 -18.510 -1.188 1.00 10.00 O ATOM 0 H GLY A 44 4.377 -16.209 -1.619 1.00 10.00 H new ATOM 0 HA2 GLY A 44 3.674 -18.202 -2.640 1.00 10.00 H new ATOM 0 HA3 GLY A 44 3.514 -18.983 -1.079 1.00 10.00 H new ATOM 647 N ASN A 45 1.530 -16.459 -1.982 1.00 10.00 N ATOM 648 CA ASN A 45 0.173 -15.891 -2.016 1.00 10.00 C ATOM 649 C ASN A 45 -0.091 -15.192 -3.371 1.00 10.00 C ATOM 650 O ASN A 45 0.778 -15.191 -4.241 1.00 10.00 O ATOM 651 CB ASN A 45 0.044 -14.936 -0.806 1.00 10.00 C ATOM 652 CG ASN A 45 -1.371 -14.439 -0.554 1.00 10.00 C ATOM 653 OD1 ASN A 45 -2.355 -15.092 -0.874 1.00 10.00 O ATOM 654 ND2 ASN A 45 -1.529 -13.256 -0.009 1.00 10.00 N ATOM 0 H ASN A 45 2.232 -15.795 -2.307 1.00 10.00 H new ATOM 0 HA ASN A 45 -0.587 -16.668 -1.936 1.00 10.00 H new ATOM 0 HB2 ASN A 45 0.402 -15.448 0.087 1.00 10.00 H new ATOM 0 HB3 ASN A 45 0.696 -14.077 -0.964 1.00 10.00 H new ATOM 0 HD21 ASN A 45 -2.467 -12.887 0.145 1.00 10.00 H new ATOM 0 HD22 ASN A 45 -0.714 -12.706 0.260 1.00 10.00 H new ATOM 661 N HIS A 46 -1.257 -14.576 -3.577 1.00 10.00 N ATOM 662 CA HIS A 46 -1.580 -13.832 -4.803 1.00 10.00 C ATOM 663 C HIS A 46 -2.402 -12.565 -4.508 1.00 10.00 C ATOM 664 O HIS A 46 -3.024 -12.451 -3.447 1.00 10.00 O ATOM 665 CB HIS A 46 -2.274 -14.752 -5.820 1.00 10.00 C ATOM 666 CG HIS A 46 -3.720 -15.053 -5.512 1.00 10.00 C ATOM 667 ND1 HIS A 46 -4.806 -14.576 -6.209 1.00 10.00 N ATOM 668 CD2 HIS A 46 -4.205 -15.847 -4.506 1.00 10.00 C ATOM 669 CE1 HIS A 46 -5.920 -15.065 -5.642 1.00 10.00 C ATOM 670 NE2 HIS A 46 -5.606 -15.849 -4.594 1.00 10.00 N ATOM 0 H HIS A 46 -2.013 -14.578 -2.892 1.00 10.00 H new ATOM 0 HA HIS A 46 -0.646 -13.489 -5.247 1.00 10.00 H new ATOM 0 HB2 HIS A 46 -2.215 -14.291 -6.806 1.00 10.00 H new ATOM 0 HB3 HIS A 46 -1.725 -15.692 -5.874 1.00 10.00 H new ATOM 0 HD1 HIS A 46 -4.771 -13.956 -7.019 1.00 10.00 H new ATOM 0 HD2 HIS A 46 -3.614 -16.378 -3.774 1.00 10.00 H new ATOM 0 HE1 HIS A 46 -6.925 -14.859 -5.979 1.00 10.00 H new ATOM 678 N TYR A 47 -2.411 -11.618 -5.451 1.00 10.00 N ATOM 679 CA TYR A 47 -3.097 -10.334 -5.355 1.00 10.00 C ATOM 680 C TYR A 47 -3.542 -9.908 -6.757 1.00 10.00 C ATOM 681 O TYR A 47 -2.860 -10.208 -7.743 1.00 10.00 O ATOM 682 CB TYR A 47 -2.134 -9.282 -4.776 1.00 10.00 C ATOM 683 CG TYR A 47 -1.736 -9.481 -3.320 1.00 10.00 C ATOM 684 CD1 TYR A 47 -2.609 -9.072 -2.291 1.00 10.00 C ATOM 685 CD2 TYR A 47 -0.488 -10.050 -2.989 1.00 10.00 C ATOM 686 CE1 TYR A 47 -2.228 -9.215 -0.942 1.00 10.00 C ATOM 687 CE2 TYR A 47 -0.101 -10.190 -1.641 1.00 10.00 C ATOM 688 CZ TYR A 47 -0.971 -9.766 -0.613 1.00 10.00 C ATOM 689 OH TYR A 47 -0.608 -9.885 0.694 1.00 10.00 O ATOM 0 H TYR A 47 -1.919 -11.734 -6.337 1.00 10.00 H new ATOM 0 HA TYR A 47 -3.966 -10.422 -4.702 1.00 10.00 H new ATOM 0 HB2 TYR A 47 -1.229 -9.272 -5.383 1.00 10.00 H new ATOM 0 HB3 TYR A 47 -2.596 -8.300 -4.876 1.00 10.00 H new ATOM 0 HD1 TYR A 47 -3.571 -8.648 -2.537 1.00 10.00 H new ATOM 0 HD2 TYR A 47 0.176 -10.381 -3.774 1.00 10.00 H new ATOM 0 HE1 TYR A 47 -2.900 -8.902 -0.157 1.00 10.00 H new ATOM 0 HE2 TYR A 47 0.858 -10.620 -1.395 1.00 10.00 H new ATOM 0 HH TYR A 47 0.285 -10.284 0.750 1.00 10.00 H new ATOM 699 N LEU A 48 -4.667 -9.192 -6.842 1.00 10.00 N ATOM 700 CA LEU A 48 -5.246 -8.717 -8.100 1.00 10.00 C ATOM 701 C LEU A 48 -5.228 -7.182 -8.218 1.00 10.00 C ATOM 702 O LEU A 48 -5.372 -6.470 -7.221 1.00 10.00 O ATOM 703 CB LEU A 48 -6.638 -9.335 -8.344 1.00 10.00 C ATOM 704 CG LEU A 48 -7.833 -8.695 -7.603 1.00 10.00 C ATOM 705 CD1 LEU A 48 -9.124 -9.391 -8.033 1.00 10.00 C ATOM 706 CD2 LEU A 48 -7.739 -8.792 -6.078 1.00 10.00 C ATOM 0 H LEU A 48 -5.210 -8.922 -6.022 1.00 10.00 H new ATOM 0 HA LEU A 48 -4.605 -9.069 -8.908 1.00 10.00 H new ATOM 0 HB2 LEU A 48 -6.843 -9.295 -9.414 1.00 10.00 H new ATOM 0 HB3 LEU A 48 -6.593 -10.388 -8.067 1.00 10.00 H new ATOM 0 HG LEU A 48 -7.822 -7.638 -7.869 1.00 10.00 H new ATOM 0 HD11 LEU A 48 -9.970 -8.942 -7.512 1.00 10.00 H new ATOM 0 HD12 LEU A 48 -9.258 -9.277 -9.109 1.00 10.00 H new ATOM 0 HD13 LEU A 48 -9.066 -10.451 -7.785 1.00 10.00 H new ATOM 0 HD21 LEU A 48 -8.613 -8.321 -5.629 1.00 10.00 H new ATOM 0 HD22 LEU A 48 -7.699 -9.840 -5.782 1.00 10.00 H new ATOM 0 HD23 LEU A 48 -6.837 -8.284 -5.736 1.00 10.00 H new ATOM 718 N PHE A 49 -5.013 -6.685 -9.435 1.00 10.00 N ATOM 719 CA PHE A 49 -4.848 -5.270 -9.788 1.00 10.00 C ATOM 720 C PHE A 49 -5.647 -4.914 -11.050 1.00 10.00 C ATOM 721 O PHE A 49 -5.873 -5.764 -11.912 1.00 10.00 O ATOM 722 CB PHE A 49 -3.345 -5.021 -10.010 1.00 10.00 C ATOM 723 CG PHE A 49 -2.443 -5.452 -8.862 1.00 10.00 C ATOM 724 CD1 PHE A 49 -1.958 -6.774 -8.781 1.00 10.00 C ATOM 725 CD2 PHE A 49 -2.106 -4.531 -7.857 1.00 10.00 C ATOM 726 CE1 PHE A 49 -1.159 -7.171 -7.693 1.00 10.00 C ATOM 727 CE2 PHE A 49 -1.322 -4.932 -6.762 1.00 10.00 C ATOM 728 CZ PHE A 49 -0.846 -6.251 -6.677 1.00 10.00 C ATOM 0 H PHE A 49 -4.945 -7.293 -10.251 1.00 10.00 H new ATOM 0 HA PHE A 49 -5.228 -4.639 -8.985 1.00 10.00 H new ATOM 0 HB2 PHE A 49 -3.035 -5.547 -10.913 1.00 10.00 H new ATOM 0 HB3 PHE A 49 -3.192 -3.957 -10.192 1.00 10.00 H new ATOM 0 HD1 PHE A 49 -2.201 -7.484 -9.557 1.00 10.00 H new ATOM 0 HD2 PHE A 49 -2.451 -3.510 -7.926 1.00 10.00 H new ATOM 0 HE1 PHE A 49 -0.786 -8.183 -7.638 1.00 10.00 H new ATOM 0 HE2 PHE A 49 -1.084 -4.223 -5.983 1.00 10.00 H new ATOM 0 HZ PHE A 49 -0.242 -6.557 -5.835 1.00 10.00 H new ATOM 738 N ASN A 50 -6.049 -3.647 -11.176 1.00 10.00 N ATOM 739 CA ASN A 50 -6.795 -3.102 -12.318 1.00 10.00 C ATOM 740 C ASN A 50 -6.022 -1.944 -12.969 1.00 10.00 C ATOM 741 O ASN A 50 -5.024 -1.472 -12.423 1.00 10.00 O ATOM 742 CB ASN A 50 -8.187 -2.647 -11.849 1.00 10.00 C ATOM 743 CG ASN A 50 -9.022 -3.758 -11.241 1.00 10.00 C ATOM 744 OD1 ASN A 50 -9.123 -3.906 -10.031 1.00 10.00 O ATOM 745 ND2 ASN A 50 -9.646 -4.572 -12.058 1.00 10.00 N ATOM 0 H ASN A 50 -5.858 -2.945 -10.461 1.00 10.00 H new ATOM 0 HA ASN A 50 -6.916 -3.879 -13.073 1.00 10.00 H new ATOM 0 HB2 ASN A 50 -8.070 -1.850 -11.115 1.00 10.00 H new ATOM 0 HB3 ASN A 50 -8.725 -2.223 -12.697 1.00 10.00 H new ATOM 0 HD21 ASN A 50 -10.217 -5.330 -11.685 1.00 10.00 H new ATOM 0 HD22 ASN A 50 -9.560 -4.447 -13.067 1.00 10.00 H new ATOM 752 N ALA A 51 -6.495 -1.454 -14.118 1.00 10.00 N ATOM 753 CA ALA A 51 -5.839 -0.376 -14.867 1.00 10.00 C ATOM 754 C ALA A 51 -5.607 0.901 -14.035 1.00 10.00 C ATOM 755 O ALA A 51 -4.514 1.470 -14.067 1.00 10.00 O ATOM 756 CB ALA A 51 -6.678 -0.084 -16.118 1.00 10.00 C ATOM 0 H ALA A 51 -7.349 -1.796 -14.558 1.00 10.00 H new ATOM 0 HA ALA A 51 -4.840 -0.712 -15.145 1.00 10.00 H new ATOM 0 HB1 ALA A 51 -6.209 0.715 -16.692 1.00 10.00 H new ATOM 0 HB2 ALA A 51 -6.741 -0.983 -16.732 1.00 10.00 H new ATOM 0 HB3 ALA A 51 -7.681 0.223 -15.820 1.00 10.00 H new ATOM 762 N MET A 52 -6.602 1.327 -13.248 1.00 10.00 N ATOM 763 CA MET A 52 -6.488 2.493 -12.364 1.00 10.00 C ATOM 764 C MET A 52 -5.548 2.244 -11.175 1.00 10.00 C ATOM 765 O MET A 52 -4.807 3.147 -10.788 1.00 10.00 O ATOM 766 CB MET A 52 -7.867 3.012 -11.913 1.00 10.00 C ATOM 767 CG MET A 52 -8.722 2.054 -11.071 1.00 10.00 C ATOM 768 SD MET A 52 -9.443 0.652 -11.968 1.00 10.00 S ATOM 769 CE MET A 52 -10.423 -0.084 -10.631 1.00 10.00 C ATOM 0 H MET A 52 -7.513 0.870 -13.206 1.00 10.00 H new ATOM 0 HA MET A 52 -6.028 3.284 -12.957 1.00 10.00 H new ATOM 0 HB2 MET A 52 -7.716 3.926 -11.340 1.00 10.00 H new ATOM 0 HB3 MET A 52 -8.436 3.284 -12.802 1.00 10.00 H new ATOM 0 HG2 MET A 52 -8.107 1.665 -10.259 1.00 10.00 H new ATOM 0 HG3 MET A 52 -9.531 2.624 -10.614 1.00 10.00 H new ATOM 0 HE1 MET A 52 -10.941 -0.967 -11.004 1.00 10.00 H new ATOM 0 HE2 MET A 52 -9.764 -0.369 -9.811 1.00 10.00 H new ATOM 0 HE3 MET A 52 -11.154 0.642 -10.274 1.00 10.00 H new ATOM 779 N ASP A 53 -5.534 1.036 -10.595 1.00 10.00 N ATOM 780 CA ASP A 53 -4.645 0.729 -9.472 1.00 10.00 C ATOM 781 C ASP A 53 -3.183 0.674 -9.934 1.00 10.00 C ATOM 782 O ASP A 53 -2.309 1.262 -9.300 1.00 10.00 O ATOM 783 CB ASP A 53 -5.094 -0.583 -8.822 1.00 10.00 C ATOM 784 CG ASP A 53 -4.655 -0.677 -7.353 1.00 10.00 C ATOM 785 OD1 ASP A 53 -5.002 0.218 -6.548 1.00 10.00 O ATOM 786 OD2 ASP A 53 -4.018 -1.689 -6.985 1.00 10.00 O ATOM 0 H ASP A 53 -6.127 0.259 -10.886 1.00 10.00 H new ATOM 0 HA ASP A 53 -4.706 1.521 -8.726 1.00 10.00 H new ATOM 0 HB2 ASP A 53 -6.179 -0.665 -8.882 1.00 10.00 H new ATOM 0 HB3 ASP A 53 -4.680 -1.424 -9.379 1.00 10.00 H new ATOM 791 N ILE A 54 -2.923 0.044 -11.087 1.00 10.00 N ATOM 792 CA ILE A 54 -1.604 -0.018 -11.727 1.00 10.00 C ATOM 793 C ILE A 54 -1.121 1.398 -12.076 1.00 10.00 C ATOM 794 O ILE A 54 0.057 1.704 -11.893 1.00 10.00 O ATOM 795 CB ILE A 54 -1.670 -0.955 -12.956 1.00 10.00 C ATOM 796 CG1 ILE A 54 -1.876 -2.412 -12.476 1.00 10.00 C ATOM 797 CG2 ILE A 54 -0.402 -0.860 -13.820 1.00 10.00 C ATOM 798 CD1 ILE A 54 -2.280 -3.386 -13.586 1.00 10.00 C ATOM 0 H ILE A 54 -3.644 -0.449 -11.614 1.00 10.00 H new ATOM 0 HA ILE A 54 -0.869 -0.438 -11.041 1.00 10.00 H new ATOM 0 HB ILE A 54 -2.510 -0.642 -13.576 1.00 10.00 H new ATOM 0 HG12 ILE A 54 -0.953 -2.765 -12.016 1.00 10.00 H new ATOM 0 HG13 ILE A 54 -2.643 -2.423 -11.701 1.00 10.00 H new ATOM 0 HG21 ILE A 54 -0.491 -1.534 -14.672 1.00 10.00 H new ATOM 0 HG22 ILE A 54 -0.281 0.163 -14.178 1.00 10.00 H new ATOM 0 HG23 ILE A 54 0.466 -1.141 -13.224 1.00 10.00 H new ATOM 0 HD11 ILE A 54 -2.404 -4.384 -13.167 1.00 10.00 H new ATOM 0 HD12 ILE A 54 -3.220 -3.060 -14.032 1.00 10.00 H new ATOM 0 HD13 ILE A 54 -1.504 -3.408 -14.351 1.00 10.00 H new ATOM 810 N ALA A 55 -2.021 2.286 -12.518 1.00 10.00 N ATOM 811 CA ALA A 55 -1.676 3.680 -12.812 1.00 10.00 C ATOM 812 C ALA A 55 -1.204 4.427 -11.548 1.00 10.00 C ATOM 813 O ALA A 55 -0.223 5.171 -11.603 1.00 10.00 O ATOM 814 CB ALA A 55 -2.868 4.379 -13.475 1.00 10.00 C ATOM 0 H ALA A 55 -3.002 2.059 -12.681 1.00 10.00 H new ATOM 0 HA ALA A 55 -0.838 3.693 -13.509 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -2.608 5.415 -13.692 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -3.120 3.866 -14.403 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -3.725 4.354 -12.802 1.00 10.00 H new ATOM 820 N GLU A 56 -1.852 4.204 -10.398 1.00 10.00 N ATOM 821 CA GLU A 56 -1.447 4.795 -9.113 1.00 10.00 C ATOM 822 C GLU A 56 -0.146 4.167 -8.596 1.00 10.00 C ATOM 823 O GLU A 56 0.744 4.883 -8.139 1.00 10.00 O ATOM 824 CB GLU A 56 -2.582 4.705 -8.083 1.00 10.00 C ATOM 825 CG GLU A 56 -3.756 5.644 -8.412 1.00 10.00 C ATOM 826 CD GLU A 56 -3.376 7.134 -8.276 1.00 10.00 C ATOM 827 OE1 GLU A 56 -2.864 7.732 -9.256 1.00 10.00 O ATOM 828 OE2 GLU A 56 -3.596 7.723 -7.190 1.00 10.00 O ATOM 0 H GLU A 56 -2.676 3.606 -10.331 1.00 10.00 H new ATOM 0 HA GLU A 56 -1.244 5.853 -9.277 1.00 10.00 H new ATOM 0 HB2 GLU A 56 -2.945 3.678 -8.037 1.00 10.00 H new ATOM 0 HB3 GLU A 56 -2.192 4.950 -7.095 1.00 10.00 H new ATOM 0 HG2 GLU A 56 -4.098 5.451 -9.429 1.00 10.00 H new ATOM 0 HG3 GLU A 56 -4.591 5.423 -7.747 1.00 10.00 H new ATOM 835 N ILE A 57 0.033 2.851 -8.747 1.00 10.00 N ATOM 836 CA ILE A 57 1.284 2.151 -8.411 1.00 10.00 C ATOM 837 C ILE A 57 2.456 2.750 -9.219 1.00 10.00 C ATOM 838 O ILE A 57 3.547 2.947 -8.680 1.00 10.00 O ATOM 839 CB ILE A 57 1.095 0.632 -8.644 1.00 10.00 C ATOM 840 CG1 ILE A 57 0.170 0.027 -7.562 1.00 10.00 C ATOM 841 CG2 ILE A 57 2.433 -0.128 -8.649 1.00 10.00 C ATOM 842 CD1 ILE A 57 -0.495 -1.291 -7.985 1.00 10.00 C ATOM 0 H ILE A 57 -0.692 2.232 -9.110 1.00 10.00 H new ATOM 0 HA ILE A 57 1.532 2.288 -7.359 1.00 10.00 H new ATOM 0 HB ILE A 57 0.638 0.521 -9.627 1.00 10.00 H new ATOM 0 HG12 ILE A 57 0.750 -0.144 -6.655 1.00 10.00 H new ATOM 0 HG13 ILE A 57 -0.605 0.751 -7.313 1.00 10.00 H new ATOM 0 HG21 ILE A 57 2.248 -1.189 -8.816 1.00 10.00 H new ATOM 0 HG22 ILE A 57 3.068 0.259 -9.445 1.00 10.00 H new ATOM 0 HG23 ILE A 57 2.932 0.007 -7.689 1.00 10.00 H new ATOM 0 HD11 ILE A 57 -1.128 -1.655 -7.176 1.00 10.00 H new ATOM 0 HD12 ILE A 57 -1.103 -1.123 -8.874 1.00 10.00 H new ATOM 0 HD13 ILE A 57 0.273 -2.032 -8.206 1.00 10.00 H new