USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 211 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 353 CYS SG : rot -162:sc= -1.23 USER MOD Set 1.2: A 358 CYS SG : rot 120:sc= -0.121 USER MOD Set 1.3: A 371 HIS : no HE2:sc= -0.24 K(o=-1.3,f=-2.6) USER MOD Set 1.4: A 375 HIS : no HD1:sc= 0.265 K(o=-1.3,f=-3.8) USER MOD Single : A 349 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 354 THR OG1 : rot 180:sc= 0 USER MOD Single : A 363 SER OG : rot 180:sc= 0 USER MOD Single : A 365 SER OG : rot 180:sc= -0.162 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 374 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 349 10.400 2.587 1.948 1.00 0.00 N ATOM 103 CA LYS A 349 9.219 1.961 1.364 1.00 0.00 C ATOM 104 C LYS A 349 8.631 2.834 0.260 1.00 0.00 C ATOM 105 O LYS A 349 7.822 3.728 0.507 1.00 0.00 O ATOM 106 CB LYS A 349 8.165 1.706 2.443 1.00 0.00 C ATOM 107 CG LYS A 349 8.688 0.917 3.631 1.00 0.00 C ATOM 108 CD LYS A 349 7.734 0.987 4.811 1.00 0.00 C ATOM 109 CE LYS A 349 8.331 0.336 6.050 1.00 0.00 C ATOM 110 NZ LYS A 349 7.737 0.881 7.302 1.00 0.00 N ATOM 0 HA LYS A 349 9.521 1.009 0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.779 2.663 2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.327 1.167 2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 349 8.834 -0.124 3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.663 1.306 3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.495 2.029 5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.798 0.491 4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 349 8.168 -0.741 6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 349 9.409 0.495 6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 8.169 0.413 8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 7.915 1.904 7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 6.712 0.707 7.304 1.00 0.00 H new ATOM 124 N PRO A 350 9.045 2.569 -0.989 1.00 0.00 N ATOM 125 CA PRO A 350 8.570 3.318 -2.156 1.00 0.00 C ATOM 126 C PRO A 350 7.107 3.028 -2.474 1.00 0.00 C ATOM 127 O PRO A 350 6.387 3.893 -2.974 1.00 0.00 O ATOM 128 CB PRO A 350 9.472 2.820 -3.288 1.00 0.00 C ATOM 129 CG PRO A 350 9.908 1.463 -2.856 1.00 0.00 C ATOM 130 CD PRO A 350 10.008 1.517 -1.357 1.00 0.00 C ATOM 0 HA PRO A 350 8.618 4.395 -1.997 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.933 2.780 -4.235 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.325 3.482 -3.434 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.192 0.704 -3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.868 1.201 -3.302 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.751 0.560 -0.902 1.00 0.00 H new ATOM 0 HD3 PRO A 350 11.018 1.764 -1.030 1.00 0.00 H new ATOM 138 N PHE A 351 6.673 1.807 -2.182 1.00 0.00 N ATOM 139 CA PHE A 351 5.296 1.403 -2.438 1.00 0.00 C ATOM 140 C PHE A 351 4.340 2.080 -1.460 1.00 0.00 C ATOM 141 O PHE A 351 4.205 1.655 -0.313 1.00 0.00 O ATOM 142 CB PHE A 351 5.159 -0.117 -2.332 1.00 0.00 C ATOM 143 CG PHE A 351 5.990 -0.865 -3.335 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.496 -1.132 -4.602 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.265 -1.301 -3.011 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.258 -1.820 -5.528 1.00 0.00 C ATOM 147 CE2 PHE A 351 8.031 -1.988 -3.933 1.00 0.00 C ATOM 148 CZ PHE A 351 7.527 -2.249 -5.192 1.00 0.00 C ATOM 0 H PHE A 351 7.256 1.079 -1.768 1.00 0.00 H new ATOM 0 HA PHE A 351 5.035 1.714 -3.449 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.446 -0.431 -1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.112 -0.390 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.504 -0.799 -4.869 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.664 -1.102 -2.027 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.862 -2.022 -6.512 1.00 0.00 H new ATOM 0 HE2 PHE A 351 9.024 -2.321 -3.669 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.124 -2.788 -5.913 1.00 0.00 H new ATOM 158 N ALA A 352 3.680 3.137 -1.922 1.00 0.00 N ATOM 159 CA ALA A 352 2.736 3.872 -1.090 1.00 0.00 C ATOM 160 C ALA A 352 1.300 3.624 -1.538 1.00 0.00 C ATOM 161 O ALA A 352 0.989 3.691 -2.728 1.00 0.00 O ATOM 162 CB ALA A 352 3.051 5.361 -1.123 1.00 0.00 C ATOM 0 H ALA A 352 3.782 3.503 -2.868 1.00 0.00 H new ATOM 0 HA ALA A 352 2.837 3.513 -0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.338 5.898 -0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.061 5.528 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 352 2.980 5.725 -2.148 1.00 0.00 H new ATOM 168 N CYS A 353 0.427 3.337 -0.578 1.00 0.00 N ATOM 169 CA CYS A 353 -0.977 3.077 -0.874 1.00 0.00 C ATOM 170 C CYS A 353 -1.556 4.169 -1.769 1.00 0.00 C ATOM 171 O CYS A 353 -1.078 5.304 -1.772 1.00 0.00 O ATOM 172 CB CYS A 353 -1.784 2.985 0.423 1.00 0.00 C ATOM 173 SG CYS A 353 -3.582 2.832 0.171 1.00 0.00 S ATOM 0 H CYS A 353 0.667 3.279 0.412 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.041 2.126 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.434 2.126 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.586 3.872 1.025 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.202 3.130 1.274 1.00 0.00 H new ATOM 178 N THR A 354 -2.588 3.817 -2.530 1.00 0.00 N ATOM 179 CA THR A 354 -3.232 4.765 -3.430 1.00 0.00 C ATOM 180 C THR A 354 -4.444 5.413 -2.772 1.00 0.00 C ATOM 181 O THR A 354 -4.740 6.584 -3.010 1.00 0.00 O ATOM 182 CB THR A 354 -3.675 4.084 -4.739 1.00 0.00 C ATOM 183 OG1 THR A 354 -2.571 3.388 -5.327 1.00 0.00 O ATOM 184 CG2 THR A 354 -4.218 5.108 -5.724 1.00 0.00 C ATOM 0 H THR A 354 -2.995 2.882 -2.541 1.00 0.00 H new ATOM 0 HA THR A 354 -2.494 5.533 -3.660 1.00 0.00 H new ATOM 0 HB THR A 354 -4.468 3.374 -4.503 1.00 0.00 H new ATOM 0 HG1 THR A 354 -2.861 2.956 -6.158 1.00 0.00 H new ATOM 0 HG21 THR A 354 -4.525 4.604 -6.641 1.00 0.00 H new ATOM 0 HG22 THR A 354 -5.077 5.616 -5.285 1.00 0.00 H new ATOM 0 HG23 THR A 354 -3.443 5.839 -5.954 1.00 0.00 H new ATOM 192 N TRP A 355 -5.142 4.645 -1.943 1.00 0.00 N ATOM 193 CA TRP A 355 -6.323 5.146 -1.249 1.00 0.00 C ATOM 194 C TRP A 355 -6.069 6.535 -0.675 1.00 0.00 C ATOM 195 O TRP A 355 -4.990 6.833 -0.163 1.00 0.00 O ATOM 196 CB TRP A 355 -6.729 4.185 -0.131 1.00 0.00 C ATOM 197 CG TRP A 355 -7.942 4.632 0.626 1.00 0.00 C ATOM 198 CD1 TRP A 355 -7.972 5.470 1.705 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.301 4.265 0.363 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.268 5.645 2.128 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.102 4.917 1.321 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.919 3.450 -0.589 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.487 4.777 1.353 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.293 3.312 -0.556 1.00 0.00 C ATOM 205 CH2 TRP A 355 -12.065 3.973 0.408 1.00 0.00 C ATOM 0 H TRP A 355 -4.911 3.674 -1.735 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.136 5.215 -1.972 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.919 3.201 -0.559 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.896 4.075 0.564 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.105 5.927 2.159 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.561 6.223 2.915 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.333 2.937 -1.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.084 5.284 2.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.781 2.683 -1.286 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.137 3.846 0.406 1.00 0.00 H new ATOM 216 N PRO A 356 -7.085 7.407 -0.761 1.00 0.00 N ATOM 217 CA PRO A 356 -6.995 8.779 -0.254 1.00 0.00 C ATOM 218 C PRO A 356 -6.948 8.833 1.270 1.00 0.00 C ATOM 219 O PRO A 356 -7.650 8.084 1.948 1.00 0.00 O ATOM 220 CB PRO A 356 -8.278 9.434 -0.773 1.00 0.00 C ATOM 221 CG PRO A 356 -9.232 8.305 -0.955 1.00 0.00 C ATOM 222 CD PRO A 356 -8.400 7.120 -1.358 1.00 0.00 C ATOM 0 HA PRO A 356 -6.083 9.276 -0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.663 10.167 -0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.103 9.959 -1.712 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.778 8.103 -0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.973 8.540 -1.719 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.818 6.188 -0.979 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.337 7.023 -2.442 1.00 0.00 H new ATOM 230 N GLY A 357 -6.117 9.724 1.801 1.00 0.00 N ATOM 231 CA GLY A 357 -5.995 9.859 3.241 1.00 0.00 C ATOM 232 C GLY A 357 -5.034 8.850 3.838 1.00 0.00 C ATOM 233 O GLY A 357 -4.238 9.184 4.716 1.00 0.00 O ATOM 0 H GLY A 357 -5.526 10.355 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.655 10.866 3.481 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -6.977 9.736 3.699 1.00 0.00 H new ATOM 237 N CYS A 358 -5.109 7.611 3.363 1.00 0.00 N ATOM 238 CA CYS A 358 -4.240 6.549 3.857 1.00 0.00 C ATOM 239 C CYS A 358 -2.772 6.907 3.651 1.00 0.00 C ATOM 240 O CYS A 358 -2.420 7.616 2.709 1.00 0.00 O ATOM 241 CB CYS A 358 -4.559 5.231 3.148 1.00 0.00 C ATOM 242 SG CYS A 358 -3.717 3.781 3.861 1.00 0.00 S ATOM 0 H CYS A 358 -5.762 7.318 2.637 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.421 6.433 4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.636 5.065 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.281 5.319 2.098 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.603 2.922 4.270 1.00 0.00 H new ATOM 247 N GLY A 359 -1.917 6.411 4.541 1.00 0.00 N ATOM 248 CA GLY A 359 -0.496 6.690 4.440 1.00 0.00 C ATOM 249 C GLY A 359 0.356 5.475 4.749 1.00 0.00 C ATOM 250 O GLY A 359 1.367 5.578 5.444 1.00 0.00 O ATOM 0 H GLY A 359 -2.183 5.821 5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.269 7.043 3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.237 7.496 5.127 1.00 0.00 H new ATOM 254 N TRP A 360 -0.052 4.321 4.232 1.00 0.00 N ATOM 255 CA TRP A 360 0.681 3.081 4.459 1.00 0.00 C ATOM 256 C TRP A 360 1.651 2.806 3.315 1.00 0.00 C ATOM 257 O TRP A 360 1.267 2.825 2.145 1.00 0.00 O ATOM 258 CB TRP A 360 -0.292 1.910 4.612 1.00 0.00 C ATOM 259 CG TRP A 360 -0.735 1.687 6.026 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.866 2.174 6.617 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.055 0.923 7.027 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.930 1.758 7.925 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.831 0.988 8.201 1.00 0.00 C ATOM 264 CE3 TRP A 360 1.134 0.187 7.045 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.454 0.347 9.378 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.506 -0.448 8.215 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.714 -0.366 9.368 1.00 0.00 C ATOM 0 H TRP A 360 -0.886 4.219 3.653 1.00 0.00 H new ATOM 0 HA TRP A 360 1.255 3.190 5.379 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.168 2.091 3.989 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.182 1.002 4.240 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.602 2.795 6.128 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.675 1.986 8.584 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.750 0.116 6.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.062 0.410 10.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 2.423 -1.017 8.241 1.00 0.00 H new ATOM 0 HH2 TRP A 360 1.031 -0.875 10.266 1.00 0.00 H new ATOM 278 N ARG A 361 2.908 2.549 3.660 1.00 0.00 N ATOM 279 CA ARG A 361 3.933 2.270 2.662 1.00 0.00 C ATOM 280 C ARG A 361 4.565 0.902 2.898 1.00 0.00 C ATOM 281 O ARG A 361 4.497 0.357 4.000 1.00 0.00 O ATOM 282 CB ARG A 361 5.012 3.354 2.691 1.00 0.00 C ATOM 283 CG ARG A 361 4.524 4.713 2.217 1.00 0.00 C ATOM 284 CD ARG A 361 5.666 5.556 1.672 1.00 0.00 C ATOM 285 NE ARG A 361 5.365 6.985 1.724 1.00 0.00 N ATOM 286 CZ ARG A 361 6.279 7.935 1.562 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.545 7.610 1.338 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.928 9.213 1.623 1.00 0.00 N ATOM 0 H ARG A 361 3.241 2.528 4.624 1.00 0.00 H new ATOM 0 HA ARG A 361 3.457 2.266 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.392 3.449 3.708 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.848 3.039 2.066 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.768 4.580 1.444 1.00 0.00 H new ATOM 0 HG3 ARG A 361 4.045 5.238 3.044 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.571 5.355 2.246 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.871 5.266 0.641 1.00 0.00 H new ATOM 0 HE ARG A 361 4.400 7.268 1.894 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.819 6.629 1.290 1.00 0.00 H new ATOM 0 HH12 ARG A 361 8.245 8.341 1.214 1.00 0.00 H new ATOM 0 HH21 ARG A 361 4.955 9.467 1.795 1.00 0.00 H new ATOM 0 HH22 ARG A 361 6.631 9.941 1.498 1.00 0.00 H new ATOM 302 N PHE A 362 5.178 0.351 1.856 1.00 0.00 N ATOM 303 CA PHE A 362 5.821 -0.955 1.949 1.00 0.00 C ATOM 304 C PHE A 362 7.081 -1.003 1.090 1.00 0.00 C ATOM 305 O PHE A 362 7.192 -0.293 0.091 1.00 0.00 O ATOM 306 CB PHE A 362 4.852 -2.056 1.514 1.00 0.00 C ATOM 307 CG PHE A 362 3.481 -1.919 2.113 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.615 -0.930 1.674 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.058 -2.778 3.114 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.353 -0.801 2.223 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.797 -2.654 3.667 1.00 0.00 C ATOM 312 CZ PHE A 362 0.944 -1.665 3.220 1.00 0.00 C ATOM 0 H PHE A 362 5.243 0.788 0.937 1.00 0.00 H new ATOM 0 HA PHE A 362 6.104 -1.120 2.989 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.768 -2.046 0.427 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.266 -3.025 1.793 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.930 -0.252 0.894 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.721 -3.554 3.467 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.688 -0.026 1.873 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.480 -3.330 4.447 1.00 0.00 H new ATOM 0 HZ PHE A 362 -0.042 -1.567 3.649 1.00 0.00 H new ATOM 322 N SER A 363 8.029 -1.845 1.488 1.00 0.00 N ATOM 323 CA SER A 363 9.284 -1.984 0.759 1.00 0.00 C ATOM 324 C SER A 363 9.077 -2.764 -0.536 1.00 0.00 C ATOM 325 O SER A 363 9.724 -2.493 -1.547 1.00 0.00 O ATOM 326 CB SER A 363 10.329 -2.686 1.628 1.00 0.00 C ATOM 327 OG SER A 363 11.525 -2.915 0.903 1.00 0.00 O ATOM 0 H SER A 363 7.952 -2.442 2.312 1.00 0.00 H new ATOM 0 HA SER A 363 9.642 -0.985 0.509 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.544 -2.078 2.507 1.00 0.00 H new ATOM 0 HB3 SER A 363 9.930 -3.635 1.987 1.00 0.00 H new ATOM 0 HG SER A 363 12.177 -3.363 1.481 1.00 0.00 H new ATOM 333 N ARG A 364 8.168 -3.733 -0.496 1.00 0.00 N ATOM 334 CA ARG A 364 7.875 -4.554 -1.665 1.00 0.00 C ATOM 335 C ARG A 364 6.483 -4.248 -2.209 1.00 0.00 C ATOM 336 O ARG A 364 5.696 -3.548 -1.571 1.00 0.00 O ATOM 337 CB ARG A 364 7.982 -6.038 -1.312 1.00 0.00 C ATOM 338 CG ARG A 364 9.376 -6.464 -0.882 1.00 0.00 C ATOM 339 CD ARG A 364 9.329 -7.659 0.057 1.00 0.00 C ATOM 340 NE ARG A 364 10.575 -7.817 0.803 1.00 0.00 N ATOM 341 CZ ARG A 364 11.683 -8.332 0.283 1.00 0.00 C ATOM 342 NH1 ARG A 364 11.701 -8.736 -0.980 1.00 0.00 N ATOM 343 NH2 ARG A 364 12.777 -8.444 1.026 1.00 0.00 N ATOM 0 H ARG A 364 7.622 -3.969 0.333 1.00 0.00 H new ATOM 0 HA ARG A 364 8.608 -4.318 -2.437 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.279 -6.263 -0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.681 -6.631 -2.176 1.00 0.00 H new ATOM 0 HG2 ARG A 364 9.969 -6.715 -1.762 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.876 -5.631 -0.388 1.00 0.00 H new ATOM 0 HD2 ARG A 364 8.501 -7.539 0.755 1.00 0.00 H new ATOM 0 HD3 ARG A 364 9.133 -8.564 -0.518 1.00 0.00 H new ATOM 0 HE ARG A 364 10.595 -7.515 1.777 1.00 0.00 H new ATOM 0 HH11 ARG A 364 10.862 -8.651 -1.554 1.00 0.00 H new ATOM 0 HH12 ARG A 364 12.553 -9.131 -1.377 1.00 0.00 H new ATOM 0 HH21 ARG A 364 12.767 -8.134 1.998 1.00 0.00 H new ATOM 0 HH22 ARG A 364 13.627 -8.840 0.625 1.00 0.00 H new ATOM 357 N SER A 365 6.185 -4.776 -3.392 1.00 0.00 N ATOM 358 CA SER A 365 4.890 -4.556 -4.023 1.00 0.00 C ATOM 359 C SER A 365 3.805 -5.385 -3.342 1.00 0.00 C ATOM 360 O SER A 365 2.809 -4.847 -2.858 1.00 0.00 O ATOM 361 CB SER A 365 4.957 -4.909 -5.511 1.00 0.00 C ATOM 362 OG SER A 365 5.374 -6.250 -5.699 1.00 0.00 O ATOM 0 H SER A 365 6.824 -5.359 -3.933 1.00 0.00 H new ATOM 0 HA SER A 365 4.637 -3.501 -3.917 1.00 0.00 H new ATOM 0 HB2 SER A 365 3.978 -4.762 -5.967 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.649 -4.235 -6.017 1.00 0.00 H new ATOM 0 HG SER A 365 5.407 -6.451 -6.658 1.00 0.00 H new ATOM 368 N ASP A 366 4.006 -6.698 -3.308 1.00 0.00 N ATOM 369 CA ASP A 366 3.047 -7.603 -2.685 1.00 0.00 C ATOM 370 C ASP A 366 2.627 -7.088 -1.312 1.00 0.00 C ATOM 371 O ASP A 366 1.444 -7.090 -0.973 1.00 0.00 O ATOM 372 CB ASP A 366 3.645 -9.004 -2.557 1.00 0.00 C ATOM 373 CG ASP A 366 3.836 -9.678 -3.901 1.00 0.00 C ATOM 374 OD1 ASP A 366 2.832 -10.144 -4.480 1.00 0.00 O ATOM 375 OD2 ASP A 366 4.989 -9.738 -4.376 1.00 0.00 O ATOM 0 H ASP A 366 4.825 -7.159 -3.705 1.00 0.00 H new ATOM 0 HA ASP A 366 2.163 -7.651 -3.321 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.606 -8.940 -2.046 1.00 0.00 H new ATOM 0 HB3 ASP A 366 2.994 -9.618 -1.935 1.00 0.00 H new ATOM 380 N GLU A 367 3.605 -6.648 -0.526 1.00 0.00 N ATOM 381 CA GLU A 367 3.335 -6.132 0.811 1.00 0.00 C ATOM 382 C GLU A 367 2.325 -4.990 0.760 1.00 0.00 C ATOM 383 O GLU A 367 1.529 -4.808 1.683 1.00 0.00 O ATOM 384 CB GLU A 367 4.631 -5.651 1.467 1.00 0.00 C ATOM 385 CG GLU A 367 5.666 -6.750 1.648 1.00 0.00 C ATOM 386 CD GLU A 367 6.923 -6.259 2.339 1.00 0.00 C ATOM 387 OE1 GLU A 367 7.194 -5.041 2.283 1.00 0.00 O ATOM 388 OE2 GLU A 367 7.636 -7.093 2.936 1.00 0.00 O ATOM 0 H GLU A 367 4.590 -6.639 -0.792 1.00 0.00 H new ATOM 0 HA GLU A 367 2.913 -6.942 1.406 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.062 -4.854 0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.397 -5.220 2.440 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.230 -7.562 2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 367 5.929 -7.161 0.673 1.00 0.00 H new ATOM 395 N LEU A 368 2.363 -4.222 -0.323 1.00 0.00 N ATOM 396 CA LEU A 368 1.451 -3.096 -0.496 1.00 0.00 C ATOM 397 C LEU A 368 0.113 -3.561 -1.062 1.00 0.00 C ATOM 398 O LEU A 368 -0.947 -3.121 -0.617 1.00 0.00 O ATOM 399 CB LEU A 368 2.072 -2.048 -1.420 1.00 0.00 C ATOM 400 CG LEU A 368 1.098 -1.069 -2.076 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.526 -0.112 -1.042 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.786 -0.301 -3.195 1.00 0.00 C ATOM 0 H LEU A 368 3.016 -4.358 -1.095 1.00 0.00 H new ATOM 0 HA LEU A 368 1.275 -2.649 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.801 -1.475 -0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.620 -2.566 -2.207 1.00 0.00 H new ATOM 0 HG LEU A 368 0.275 -1.639 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.165 0.577 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 368 -0.004 -0.678 -0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.337 0.452 -0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 368 1.078 0.391 -3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.629 0.258 -2.788 1.00 0.00 H new ATOM 0 HD23 LEU A 368 2.145 -1.001 -3.949 1.00 0.00 H new ATOM 414 N SER A 369 0.170 -4.455 -2.044 1.00 0.00 N ATOM 415 CA SER A 369 -1.037 -4.978 -2.673 1.00 0.00 C ATOM 416 C SER A 369 -1.938 -5.652 -1.642 1.00 0.00 C ATOM 417 O SER A 369 -3.145 -5.414 -1.607 1.00 0.00 O ATOM 418 CB SER A 369 -0.672 -5.974 -3.776 1.00 0.00 C ATOM 419 OG SER A 369 -1.813 -6.693 -4.212 1.00 0.00 O ATOM 0 H SER A 369 1.039 -4.832 -2.421 1.00 0.00 H new ATOM 0 HA SER A 369 -1.580 -4.141 -3.113 1.00 0.00 H new ATOM 0 HB2 SER A 369 -0.229 -5.442 -4.618 1.00 0.00 H new ATOM 0 HB3 SER A 369 0.081 -6.670 -3.407 1.00 0.00 H new ATOM 0 HG SER A 369 -1.554 -7.322 -4.918 1.00 0.00 H new ATOM 425 N ARG A 370 -1.341 -6.493 -0.804 1.00 0.00 N ATOM 426 CA ARG A 370 -2.088 -7.203 0.228 1.00 0.00 C ATOM 427 C ARG A 370 -2.803 -6.222 1.153 1.00 0.00 C ATOM 428 O ARG A 370 -3.854 -6.534 1.713 1.00 0.00 O ATOM 429 CB ARG A 370 -1.152 -8.098 1.041 1.00 0.00 C ATOM 430 CG ARG A 370 -0.112 -7.328 1.837 1.00 0.00 C ATOM 431 CD ARG A 370 0.571 -8.214 2.867 1.00 0.00 C ATOM 432 NE ARG A 370 1.487 -7.460 3.718 1.00 0.00 N ATOM 433 CZ ARG A 370 1.087 -6.655 4.696 1.00 0.00 C ATOM 434 NH1 ARG A 370 -0.207 -6.501 4.945 1.00 0.00 N ATOM 435 NH2 ARG A 370 1.981 -6.002 5.427 1.00 0.00 N ATOM 0 H ARG A 370 -0.342 -6.700 -0.819 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.837 -7.824 -0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.746 -8.703 1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.644 -8.786 0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.635 -6.915 1.158 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.587 -6.485 2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 370 -0.184 -8.697 3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.119 -9.006 2.357 1.00 0.00 H new ATOM 0 HE ARG A 370 2.489 -7.557 3.552 1.00 0.00 H new ATOM 0 HH11 ARG A 370 -0.897 -7.001 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 370 -0.512 -5.882 5.697 1.00 0.00 H new ATOM 0 HH21 ARG A 370 2.977 -6.118 5.238 1.00 0.00 H new ATOM 0 HH22 ARG A 370 1.673 -5.384 6.178 1.00 0.00 H new ATOM 449 N HIS A 371 -2.225 -5.035 1.309 1.00 0.00 N ATOM 450 CA HIS A 371 -2.806 -4.008 2.166 1.00 0.00 C ATOM 451 C HIS A 371 -4.026 -3.375 1.504 1.00 0.00 C ATOM 452 O HIS A 371 -5.064 -3.192 2.141 1.00 0.00 O ATOM 453 CB HIS A 371 -1.768 -2.932 2.485 1.00 0.00 C ATOM 454 CG HIS A 371 -2.369 -1.608 2.846 1.00 0.00 C ATOM 455 ND1 HIS A 371 -2.984 -1.366 4.056 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.444 -0.451 2.148 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.414 -0.117 4.086 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.098 0.460 2.941 1.00 0.00 N ATOM 0 H HIS A 371 -1.355 -4.761 0.853 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.123 -4.482 3.095 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.143 -3.275 3.310 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.115 -2.802 1.622 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.090 -2.045 4.810 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -2.061 -0.277 1.153 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -3.935 0.352 4.907 1.00 0.00 H new ATOM 466 N ARG A 372 -3.893 -3.042 0.225 1.00 0.00 N ATOM 467 CA ARG A 372 -4.984 -2.427 -0.522 1.00 0.00 C ATOM 468 C ARG A 372 -6.310 -3.115 -0.212 1.00 0.00 C ATOM 469 O ARG A 372 -7.371 -2.493 -0.268 1.00 0.00 O ATOM 470 CB ARG A 372 -4.702 -2.492 -2.024 1.00 0.00 C ATOM 471 CG ARG A 372 -3.378 -1.863 -2.423 1.00 0.00 C ATOM 472 CD ARG A 372 -3.389 -0.358 -2.210 1.00 0.00 C ATOM 473 NE ARG A 372 -3.930 0.355 -3.364 1.00 0.00 N ATOM 474 CZ ARG A 372 -5.222 0.617 -3.526 1.00 0.00 C ATOM 475 NH1 ARG A 372 -6.101 0.229 -2.612 1.00 0.00 N ATOM 476 NH2 ARG A 372 -5.638 1.270 -4.604 1.00 0.00 N ATOM 0 H ARG A 372 -3.041 -3.188 -0.316 1.00 0.00 H new ATOM 0 HA ARG A 372 -5.056 -1.383 -0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.709 -3.535 -2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.509 -1.990 -2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.572 -2.308 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -3.171 -2.082 -3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -3.983 -0.121 -1.327 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.374 -0.012 -2.014 1.00 0.00 H new ATOM 0 HE ARG A 372 -3.280 0.669 -4.085 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -5.786 -0.272 -1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -7.092 0.432 -2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -4.965 1.571 -5.309 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -6.630 1.471 -4.727 1.00 0.00 H new ATOM 490 N ARG A 373 -6.242 -4.401 0.115 1.00 0.00 N ATOM 491 CA ARG A 373 -7.437 -5.174 0.432 1.00 0.00 C ATOM 492 C ARG A 373 -8.287 -4.456 1.476 1.00 0.00 C ATOM 493 O ARG A 373 -9.506 -4.358 1.338 1.00 0.00 O ATOM 494 CB ARG A 373 -7.052 -6.564 0.940 1.00 0.00 C ATOM 495 CG ARG A 373 -6.254 -7.380 -0.064 1.00 0.00 C ATOM 496 CD ARG A 373 -5.935 -8.766 0.473 1.00 0.00 C ATOM 497 NE ARG A 373 -5.419 -9.651 -0.568 1.00 0.00 N ATOM 498 CZ ARG A 373 -5.491 -10.976 -0.508 1.00 0.00 C ATOM 499 NH1 ARG A 373 -6.055 -11.566 0.536 1.00 0.00 N ATOM 500 NH2 ARG A 373 -4.999 -11.714 -1.496 1.00 0.00 N ATOM 0 H ARG A 373 -5.372 -4.930 0.167 1.00 0.00 H new ATOM 0 HA ARG A 373 -8.024 -5.279 -0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.469 -6.459 1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.959 -7.110 1.201 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.818 -7.469 -0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.327 -6.859 -0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.202 -8.684 1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -6.835 -9.203 0.907 1.00 0.00 H new ATOM 0 HE ARG A 373 -4.979 -9.229 -1.386 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -6.435 -11.002 1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -6.109 -12.584 0.579 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -4.565 -11.264 -2.302 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -5.055 -12.731 -1.449 1.00 0.00 H new ATOM 514 N SER A 374 -7.634 -3.956 2.521 1.00 0.00 N ATOM 515 CA SER A 374 -8.330 -3.251 3.591 1.00 0.00 C ATOM 516 C SER A 374 -9.351 -2.271 3.022 1.00 0.00 C ATOM 517 O SER A 374 -10.452 -2.124 3.554 1.00 0.00 O ATOM 518 CB SER A 374 -7.329 -2.506 4.475 1.00 0.00 C ATOM 519 OG SER A 374 -6.813 -3.353 5.487 1.00 0.00 O ATOM 0 H SER A 374 -6.625 -4.026 2.649 1.00 0.00 H new ATOM 0 HA SER A 374 -8.858 -3.989 4.195 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.511 -2.126 3.863 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.814 -1.643 4.931 1.00 0.00 H new ATOM 0 HG SER A 374 -6.174 -2.854 6.037 1.00 0.00 H new ATOM 525 N HIS A 375 -8.978 -1.602 1.935 1.00 0.00 N ATOM 526 CA HIS A 375 -9.861 -0.635 1.292 1.00 0.00 C ATOM 527 C HIS A 375 -10.728 -1.311 0.234 1.00 0.00 C ATOM 528 O HIS A 375 -10.329 -2.311 -0.363 1.00 0.00 O ATOM 529 CB HIS A 375 -9.043 0.489 0.656 1.00 0.00 C ATOM 530 CG HIS A 375 -7.955 1.013 1.542 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.188 1.879 2.589 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.620 0.786 1.533 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.044 2.165 3.184 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.077 1.513 2.563 1.00 0.00 N ATOM 0 H HIS A 375 -8.071 -1.712 1.481 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.514 -0.212 2.055 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.601 0.126 -0.272 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.711 1.309 0.391 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -6.083 0.151 0.844 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -6.920 2.820 4.034 1.00 0.00 H new ATOM 0 HE2 HIS A 375 -5.088 1.545 2.809 1.00 0.00 H new