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 -169:sc= -0.678 USER MOD Set 1.2: A 358 CYS SG : rot 155:sc= 0.156 USER MOD Set 1.3: A 371 HIS : no HD1:sc= -0.745 K(o=-1.1,f=-2.9) USER MOD Set 1.4: A 375 HIS : no HE2:sc= 0.184 K(o=-1.1,f=-4.2) 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 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 10.414 2.648 1.802 1.00 0.00 N ATOM 103 CA LYS A 349 9.230 2.009 1.241 1.00 0.00 C ATOM 104 C LYS A 349 8.633 2.855 0.121 1.00 0.00 C ATOM 105 O LYS A 349 7.826 3.755 0.354 1.00 0.00 O ATOM 106 CB LYS A 349 8.184 1.778 2.334 1.00 0.00 C ATOM 107 CG LYS A 349 8.721 1.030 3.542 1.00 0.00 C ATOM 108 CD LYS A 349 7.728 1.043 4.692 1.00 0.00 C ATOM 109 CE LYS A 349 8.239 0.241 5.879 1.00 0.00 C ATOM 110 NZ LYS A 349 7.173 0.007 6.891 1.00 0.00 N ATOM 0 HA LYS A 349 9.530 1.047 0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.791 2.742 2.659 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.348 1.219 1.913 1.00 0.00 H new ATOM 0 HG2 LYS A 349 8.944 -0.000 3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.659 1.483 3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.540 2.071 5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.776 0.632 4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 349 8.625 -0.717 5.531 1.00 0.00 H new ATOM 0 HE3 LYS A 349 9.071 0.770 6.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 7.562 -0.543 7.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 6.822 0.920 7.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 6.390 -0.520 6.455 1.00 0.00 H new ATOM 124 N PRO A 350 9.037 2.562 -1.124 1.00 0.00 N ATOM 125 CA PRO A 350 8.553 3.284 -2.304 1.00 0.00 C ATOM 126 C PRO A 350 7.087 2.987 -2.604 1.00 0.00 C ATOM 127 O PRO A 350 6.368 3.834 -3.135 1.00 0.00 O ATOM 128 CB PRO A 350 9.446 2.760 -3.431 1.00 0.00 C ATOM 129 CG PRO A 350 9.886 1.413 -2.972 1.00 0.00 C ATOM 130 CD PRO A 350 9.997 1.502 -1.475 1.00 0.00 C ATOM 0 HA PRO A 350 8.603 4.365 -2.170 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.900 2.698 -4.372 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.298 3.419 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.168 0.647 -3.265 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.842 1.141 -3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.744 0.556 -0.996 1.00 0.00 H new ATOM 0 HD3 PRO A 350 11.009 1.757 -1.162 1.00 0.00 H new ATOM 138 N PHE A 351 6.651 1.780 -2.261 1.00 0.00 N ATOM 139 CA PHE A 351 5.270 1.371 -2.494 1.00 0.00 C ATOM 140 C PHE A 351 4.326 2.062 -1.515 1.00 0.00 C ATOM 141 O PHE A 351 4.193 1.646 -0.365 1.00 0.00 O ATOM 142 CB PHE A 351 5.137 -0.148 -2.363 1.00 0.00 C ATOM 143 CG PHE A 351 5.945 -0.910 -3.374 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.428 -1.183 -4.630 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.221 -1.354 -3.067 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.170 -1.884 -5.563 1.00 0.00 C ATOM 147 CE2 PHE A 351 7.967 -2.055 -3.996 1.00 0.00 C ATOM 148 CZ PHE A 351 7.440 -2.321 -5.244 1.00 0.00 C ATOM 0 H PHE A 351 7.233 1.068 -1.821 1.00 0.00 H new ATOM 0 HA PHE A 351 4.995 1.667 -3.506 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.447 -0.447 -1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.087 -0.423 -2.467 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.434 -0.845 -4.883 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.637 -1.150 -2.091 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.757 -2.089 -6.539 1.00 0.00 H new ATOM 0 HE2 PHE A 351 8.961 -2.394 -3.746 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.021 -2.870 -5.970 1.00 0.00 H new ATOM 158 N ALA A 352 3.673 3.122 -1.981 1.00 0.00 N ATOM 159 CA ALA A 352 2.739 3.871 -1.149 1.00 0.00 C ATOM 160 C ALA A 352 1.297 3.600 -1.562 1.00 0.00 C ATOM 161 O ALA A 352 0.981 3.541 -2.750 1.00 0.00 O ATOM 162 CB ALA A 352 3.042 5.360 -1.225 1.00 0.00 C ATOM 0 H ALA A 352 3.774 3.481 -2.930 1.00 0.00 H new ATOM 0 HA ALA A 352 2.862 3.539 -0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.337 5.907 -0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.057 5.543 -0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 352 2.949 5.698 -2.257 1.00 0.00 H new ATOM 168 N CYS A 353 0.424 3.436 -0.573 1.00 0.00 N ATOM 169 CA CYS A 353 -0.986 3.170 -0.833 1.00 0.00 C ATOM 170 C CYS A 353 -1.579 4.233 -1.753 1.00 0.00 C ATOM 171 O CYS A 353 -1.122 5.377 -1.776 1.00 0.00 O ATOM 172 CB CYS A 353 -1.768 3.124 0.481 1.00 0.00 C ATOM 173 SG CYS A 353 -3.561 2.879 0.271 1.00 0.00 S ATOM 0 H CYS A 353 0.669 3.483 0.416 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.062 2.202 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.372 2.318 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.600 4.054 1.024 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.163 3.084 1.405 1.00 0.00 H new ATOM 178 N THR A 354 -2.600 3.847 -2.512 1.00 0.00 N ATOM 179 CA THR A 354 -3.256 4.765 -3.435 1.00 0.00 C ATOM 180 C THR A 354 -4.478 5.412 -2.792 1.00 0.00 C ATOM 181 O THR A 354 -4.817 6.556 -3.094 1.00 0.00 O ATOM 182 CB THR A 354 -3.689 4.048 -4.727 1.00 0.00 C ATOM 183 OG1 THR A 354 -4.545 2.944 -4.412 1.00 0.00 O ATOM 184 CG2 THR A 354 -2.478 3.552 -5.503 1.00 0.00 C ATOM 0 H THR A 354 -2.990 2.905 -2.506 1.00 0.00 H new ATOM 0 HA THR A 354 -2.528 5.537 -3.683 1.00 0.00 H new ATOM 0 HB THR A 354 -4.231 4.762 -5.348 1.00 0.00 H new ATOM 0 HG1 THR A 354 -4.817 2.495 -5.239 1.00 0.00 H new ATOM 0 HG21 THR A 354 -2.809 3.049 -6.412 1.00 0.00 H new ATOM 0 HG22 THR A 354 -1.844 4.398 -5.767 1.00 0.00 H new ATOM 0 HG23 THR A 354 -1.912 2.853 -4.887 1.00 0.00 H new ATOM 192 N TRP A 355 -5.133 4.674 -1.904 1.00 0.00 N ATOM 193 CA TRP A 355 -6.318 5.177 -1.218 1.00 0.00 C ATOM 194 C TRP A 355 -6.063 6.563 -0.637 1.00 0.00 C ATOM 195 O TRP A 355 -4.988 6.854 -0.112 1.00 0.00 O ATOM 196 CB TRP A 355 -6.736 4.213 -0.106 1.00 0.00 C ATOM 197 CG TRP A 355 -7.983 4.638 0.610 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.063 5.460 1.697 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.326 4.258 0.291 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.376 5.616 2.073 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.170 4.889 1.225 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.897 3.449 -0.695 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.553 4.733 1.202 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.270 3.296 -0.717 1.00 0.00 C ATOM 205 CH2 TRP A 355 -12.086 3.936 0.226 1.00 0.00 C ATOM 0 H TRP A 355 -4.864 3.726 -1.642 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.125 5.252 -1.947 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.890 3.222 -0.533 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.923 4.126 0.615 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.219 5.920 2.189 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.706 6.181 2.856 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.277 2.952 -1.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.183 5.224 1.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.722 2.672 -1.474 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.156 3.797 0.181 1.00 0.00 H new ATOM 216 N PRO A 356 -7.073 7.441 -0.732 1.00 0.00 N ATOM 217 CA PRO A 356 -6.981 8.811 -0.221 1.00 0.00 C ATOM 218 C PRO A 356 -6.952 8.861 1.303 1.00 0.00 C ATOM 219 O PRO A 356 -7.663 8.112 1.972 1.00 0.00 O ATOM 220 CB PRO A 356 -8.254 9.475 -0.753 1.00 0.00 C ATOM 221 CG PRO A 356 -9.213 8.352 -0.949 1.00 0.00 C ATOM 222 CD PRO A 356 -8.382 7.163 -1.346 1.00 0.00 C ATOM 0 HA PRO A 356 -6.062 9.303 -0.539 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.643 10.209 -0.047 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.065 10.002 -1.688 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.771 8.151 -0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.944 8.593 -1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.810 6.232 -0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.306 7.070 -2.429 1.00 0.00 H new ATOM 230 N GLY A 357 -6.125 9.749 1.847 1.00 0.00 N ATOM 231 CA GLY A 357 -6.020 9.879 3.288 1.00 0.00 C ATOM 232 C GLY A 357 -5.067 8.867 3.894 1.00 0.00 C ATOM 233 O GLY A 357 -4.274 9.199 4.775 1.00 0.00 O ATOM 0 H GLY A 357 -5.526 10.380 1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.682 10.885 3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.007 9.756 3.734 1.00 0.00 H new ATOM 237 N CYS A 358 -5.145 7.627 3.422 1.00 0.00 N ATOM 238 CA CYS A 358 -4.285 6.562 3.923 1.00 0.00 C ATOM 239 C CYS A 358 -2.814 6.906 3.713 1.00 0.00 C ATOM 240 O CYS A 358 -2.461 7.627 2.780 1.00 0.00 O ATOM 241 CB CYS A 358 -4.616 5.241 3.226 1.00 0.00 C ATOM 242 SG CYS A 358 -3.726 3.801 3.901 1.00 0.00 S ATOM 0 H CYS A 358 -5.796 7.335 2.693 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.466 6.456 4.993 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.688 5.061 3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.383 5.334 2.165 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.405 2.719 3.660 1.00 0.00 H new ATOM 247 N GLY A 359 -1.959 6.386 4.588 1.00 0.00 N ATOM 248 CA GLY A 359 -0.535 6.649 4.481 1.00 0.00 C ATOM 249 C GLY A 359 0.304 5.418 4.760 1.00 0.00 C ATOM 250 O GLY A 359 1.330 5.498 5.436 1.00 0.00 O ATOM 0 H GLY A 359 -2.227 5.787 5.369 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.311 7.018 3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.261 7.438 5.181 1.00 0.00 H new ATOM 254 N TRP A 360 -0.132 4.276 4.240 1.00 0.00 N ATOM 255 CA TRP A 360 0.587 3.023 4.439 1.00 0.00 C ATOM 256 C TRP A 360 1.557 2.764 3.292 1.00 0.00 C ATOM 257 O TRP A 360 1.176 2.807 2.122 1.00 0.00 O ATOM 258 CB TRP A 360 -0.399 1.860 4.561 1.00 0.00 C ATOM 259 CG TRP A 360 -0.868 1.623 5.964 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.894 2.259 6.604 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.327 0.687 6.902 1.00 0.00 C ATOM 262 NE1 TRP A 360 -2.023 1.774 7.883 1.00 0.00 N ATOM 263 CE2 TRP A 360 -1.074 0.808 8.090 1.00 0.00 C ATOM 264 CE3 TRP A 360 0.715 -0.243 6.854 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.810 0.034 9.218 1.00 0.00 C ATOM 266 CZ3 TRP A 360 0.976 -1.010 7.974 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.216 -0.868 9.142 1.00 0.00 C ATOM 0 H TRP A 360 -0.979 4.192 3.678 1.00 0.00 H new ATOM 0 HA TRP A 360 1.159 3.104 5.363 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.262 2.057 3.925 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.073 0.952 4.185 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.513 3.030 6.169 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.713 2.083 8.567 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.306 -0.360 5.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.394 0.142 10.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 1.780 -1.731 7.948 1.00 0.00 H new ATOM 0 HH2 TRP A 360 0.444 -1.483 10.000 1.00 0.00 H new ATOM 278 N ARG A 361 2.813 2.495 3.634 1.00 0.00 N ATOM 279 CA ARG A 361 3.838 2.230 2.632 1.00 0.00 C ATOM 280 C ARG A 361 4.489 0.870 2.865 1.00 0.00 C ATOM 281 O ARG A 361 4.372 0.292 3.946 1.00 0.00 O ATOM 282 CB ARG A 361 4.904 3.328 2.659 1.00 0.00 C ATOM 283 CG ARG A 361 4.380 4.695 2.250 1.00 0.00 C ATOM 284 CD ARG A 361 5.515 5.642 1.892 1.00 0.00 C ATOM 285 NE ARG A 361 5.103 7.041 1.964 1.00 0.00 N ATOM 286 CZ ARG A 361 5.957 8.059 1.982 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.263 7.833 1.932 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.505 9.305 2.048 1.00 0.00 N ATOM 0 H ARG A 361 3.145 2.455 4.598 1.00 0.00 H new ATOM 0 HA ARG A 361 3.359 2.221 1.653 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.321 3.394 3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.720 3.047 1.993 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.710 4.589 1.397 1.00 0.00 H new ATOM 0 HG3 ARG A 361 3.793 5.120 3.065 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.353 5.476 2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.869 5.420 0.885 1.00 0.00 H new ATOM 0 HE ARG A 361 4.105 7.248 2.003 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.613 6.877 1.880 1.00 0.00 H new ATOM 0 HH12 ARG A 361 7.917 8.616 1.946 1.00 0.00 H new ATOM 0 HH21 ARG A 361 4.501 9.482 2.085 1.00 0.00 H new ATOM 0 HH22 ARG A 361 6.161 10.086 2.062 1.00 0.00 H new ATOM 302 N PHE A 362 5.172 0.363 1.845 1.00 0.00 N ATOM 303 CA PHE A 362 5.840 -0.930 1.938 1.00 0.00 C ATOM 304 C PHE A 362 7.086 -0.963 1.058 1.00 0.00 C ATOM 305 O PHE A 362 7.183 -0.233 0.072 1.00 0.00 O ATOM 306 CB PHE A 362 4.883 -2.052 1.529 1.00 0.00 C ATOM 307 CG PHE A 362 3.530 -1.949 2.172 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.588 -1.051 1.696 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.199 -2.751 3.253 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.342 -0.954 2.286 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.954 -2.659 3.847 1.00 0.00 C ATOM 312 CZ PHE A 362 1.024 -1.760 3.362 1.00 0.00 C ATOM 0 H PHE A 362 5.278 0.828 0.943 1.00 0.00 H new ATOM 0 HA PHE A 362 6.144 -1.080 2.974 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.764 -2.040 0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.328 -3.012 1.790 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.830 -0.420 0.854 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.922 -3.456 3.636 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.618 -0.249 1.906 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.709 -3.289 4.689 1.00 0.00 H new ATOM 0 HZ PHE A 362 0.050 -1.687 3.823 1.00 0.00 H new ATOM 322 N SER A 363 8.038 -1.816 1.423 1.00 0.00 N ATOM 323 CA SER A 363 9.280 -1.943 0.670 1.00 0.00 C ATOM 324 C SER A 363 9.061 -2.742 -0.611 1.00 0.00 C ATOM 325 O SER A 363 9.672 -2.463 -1.642 1.00 0.00 O ATOM 326 CB SER A 363 10.354 -2.616 1.527 1.00 0.00 C ATOM 327 OG SER A 363 11.517 -2.890 0.764 1.00 0.00 O ATOM 0 H SER A 363 7.973 -2.429 2.235 1.00 0.00 H new ATOM 0 HA SER A 363 9.615 -0.942 0.399 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.610 -1.971 2.368 1.00 0.00 H new ATOM 0 HB3 SER A 363 9.962 -3.543 1.945 1.00 0.00 H new ATOM 0 HG SER A 363 12.189 -3.319 1.334 1.00 0.00 H new ATOM 333 N ARG A 364 8.183 -3.737 -0.537 1.00 0.00 N ATOM 334 CA ARG A 364 7.882 -4.578 -1.689 1.00 0.00 C ATOM 335 C ARG A 364 6.487 -4.279 -2.231 1.00 0.00 C ATOM 336 O ARG A 364 5.714 -3.548 -1.613 1.00 0.00 O ATOM 337 CB ARG A 364 7.988 -6.056 -1.310 1.00 0.00 C ATOM 338 CG ARG A 364 9.378 -6.470 -0.855 1.00 0.00 C ATOM 339 CD ARG A 364 9.398 -7.909 -0.365 1.00 0.00 C ATOM 340 NE ARG A 364 10.757 -8.434 -0.263 1.00 0.00 N ATOM 341 CZ ARG A 364 11.045 -9.644 0.202 1.00 0.00 C ATOM 342 NH1 ARG A 364 10.073 -10.451 0.606 1.00 0.00 N ATOM 343 NH2 ARG A 364 12.307 -10.050 0.264 1.00 0.00 N ATOM 0 H ARG A 364 7.668 -3.980 0.309 1.00 0.00 H new ATOM 0 HA ARG A 364 8.611 -4.357 -2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.275 -6.270 -0.513 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.700 -6.664 -2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 364 10.081 -6.356 -1.680 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.713 -5.808 -0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 364 8.913 -7.967 0.609 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.819 -8.532 -1.047 1.00 0.00 H new ATOM 0 HE ARG A 364 11.528 -7.838 -0.566 1.00 0.00 H new ATOM 0 HH11 ARG A 364 9.102 -10.143 0.560 1.00 0.00 H new ATOM 0 HH12 ARG A 364 10.297 -11.380 0.963 1.00 0.00 H new ATOM 0 HH21 ARG A 364 13.057 -9.432 -0.046 1.00 0.00 H new ATOM 0 HH22 ARG A 364 12.527 -10.980 0.621 1.00 0.00 H new ATOM 357 N SER A 365 6.173 -4.850 -3.390 1.00 0.00 N ATOM 358 CA SER A 365 4.874 -4.642 -4.017 1.00 0.00 C ATOM 359 C SER A 365 3.794 -5.458 -3.314 1.00 0.00 C ATOM 360 O SER A 365 2.798 -4.912 -2.839 1.00 0.00 O ATOM 361 CB SER A 365 4.932 -5.021 -5.498 1.00 0.00 C ATOM 362 OG SER A 365 3.764 -4.597 -6.180 1.00 0.00 O ATOM 0 H SER A 365 6.801 -5.460 -3.913 1.00 0.00 H new ATOM 0 HA SER A 365 4.621 -3.585 -3.929 1.00 0.00 H new ATOM 0 HB2 SER A 365 5.810 -4.568 -5.958 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.042 -6.101 -5.596 1.00 0.00 H new ATOM 0 HG SER A 365 3.827 -4.850 -7.125 1.00 0.00 H new ATOM 368 N ASP A 366 3.999 -6.769 -3.251 1.00 0.00 N ATOM 369 CA ASP A 366 3.045 -7.663 -2.605 1.00 0.00 C ATOM 370 C ASP A 366 2.613 -7.110 -1.250 1.00 0.00 C ATOM 371 O ASP A 366 1.426 -7.091 -0.927 1.00 0.00 O ATOM 372 CB ASP A 366 3.654 -9.055 -2.431 1.00 0.00 C ATOM 373 CG ASP A 366 4.224 -9.603 -3.724 1.00 0.00 C ATOM 374 OD1 ASP A 366 3.461 -10.224 -4.493 1.00 0.00 O ATOM 375 OD2 ASP A 366 5.434 -9.411 -3.968 1.00 0.00 O ATOM 0 H ASP A 366 4.818 -7.237 -3.640 1.00 0.00 H new ATOM 0 HA ASP A 366 2.165 -7.738 -3.244 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.442 -9.012 -1.679 1.00 0.00 H new ATOM 0 HB3 ASP A 366 2.892 -9.738 -2.055 1.00 0.00 H new ATOM 380 N GLU A 367 3.586 -6.661 -0.463 1.00 0.00 N ATOM 381 CA GLU A 367 3.306 -6.109 0.857 1.00 0.00 C ATOM 382 C GLU A 367 2.289 -4.975 0.769 1.00 0.00 C ATOM 383 O GLU A 367 1.471 -4.788 1.670 1.00 0.00 O ATOM 384 CB GLU A 367 4.596 -5.603 1.507 1.00 0.00 C ATOM 385 CG GLU A 367 5.636 -6.689 1.721 1.00 0.00 C ATOM 386 CD GLU A 367 5.497 -7.374 3.067 1.00 0.00 C ATOM 387 OE1 GLU A 367 6.072 -6.866 4.052 1.00 0.00 O ATOM 388 OE2 GLU A 367 4.813 -8.417 3.134 1.00 0.00 O ATOM 0 H GLU A 367 4.574 -6.669 -0.717 1.00 0.00 H new ATOM 0 HA GLU A 367 2.885 -6.904 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.025 -4.819 0.882 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.355 -5.148 2.468 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.548 -7.432 0.929 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.632 -6.254 1.640 1.00 0.00 H new ATOM 395 N LEU A 368 2.347 -4.221 -0.324 1.00 0.00 N ATOM 396 CA LEU A 368 1.432 -3.104 -0.531 1.00 0.00 C ATOM 397 C LEU A 368 0.097 -3.590 -1.089 1.00 0.00 C ATOM 398 O LEU A 368 -0.966 -3.137 -0.665 1.00 0.00 O ATOM 399 CB LEU A 368 2.053 -2.080 -1.483 1.00 0.00 C ATOM 400 CG LEU A 368 1.078 -1.117 -2.162 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.500 -0.141 -1.149 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.769 -0.369 -3.293 1.00 0.00 C ATOM 0 H LEU A 368 3.017 -4.363 -1.080 1.00 0.00 H new ATOM 0 HA LEU A 368 1.251 -2.631 0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.784 -1.493 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.599 -2.618 -2.257 1.00 0.00 H new ATOM 0 HG LEU A 368 0.258 -1.697 -2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.191 0.536 -1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 368 -0.031 -0.693 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.308 0.434 -0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 368 1.061 0.312 -3.765 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.608 0.200 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 368 2.134 -1.083 -4.032 1.00 0.00 H new ATOM 414 N SER A 369 0.161 -4.516 -2.040 1.00 0.00 N ATOM 415 CA SER A 369 -1.042 -5.062 -2.657 1.00 0.00 C ATOM 416 C SER A 369 -1.930 -5.734 -1.614 1.00 0.00 C ATOM 417 O SER A 369 -3.148 -5.558 -1.614 1.00 0.00 O ATOM 418 CB SER A 369 -0.669 -6.066 -3.749 1.00 0.00 C ATOM 419 OG SER A 369 -0.109 -5.412 -4.874 1.00 0.00 O ATOM 0 H SER A 369 1.033 -4.904 -2.400 1.00 0.00 H new ATOM 0 HA SER A 369 -1.597 -4.238 -3.105 1.00 0.00 H new ATOM 0 HB2 SER A 369 0.043 -6.790 -3.354 1.00 0.00 H new ATOM 0 HB3 SER A 369 -1.555 -6.624 -4.052 1.00 0.00 H new ATOM 0 HG SER A 369 0.122 -6.076 -5.557 1.00 0.00 H new ATOM 425 N ARG A 370 -1.310 -6.505 -0.726 1.00 0.00 N ATOM 426 CA ARG A 370 -2.043 -7.205 0.322 1.00 0.00 C ATOM 427 C ARG A 370 -2.748 -6.216 1.245 1.00 0.00 C ATOM 428 O ARG A 370 -3.786 -6.528 1.830 1.00 0.00 O ATOM 429 CB ARG A 370 -1.094 -8.089 1.134 1.00 0.00 C ATOM 430 CG ARG A 370 -0.027 -7.309 1.884 1.00 0.00 C ATOM 431 CD ARG A 370 0.912 -8.236 2.640 1.00 0.00 C ATOM 432 NE ARG A 370 1.839 -8.924 1.745 1.00 0.00 N ATOM 433 CZ ARG A 370 2.570 -9.972 2.109 1.00 0.00 C ATOM 434 NH1 ARG A 370 2.482 -10.449 3.343 1.00 0.00 N ATOM 435 NH2 ARG A 370 3.391 -10.545 1.238 1.00 0.00 N ATOM 0 H ARG A 370 -0.302 -6.660 -0.712 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.796 -7.833 -0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.676 -8.671 1.848 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.609 -8.799 0.464 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.545 -6.704 1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.502 -6.621 2.583 1.00 0.00 H new ATOM 0 HD2 ARG A 370 1.476 -7.661 3.374 1.00 0.00 H new ATOM 0 HD3 ARG A 370 0.328 -8.972 3.193 1.00 0.00 H new ATOM 0 HE ARG A 370 1.930 -8.581 0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 370 1.852 -10.011 4.015 1.00 0.00 H new ATOM 0 HH12 ARG A 370 3.044 -11.254 3.620 1.00 0.00 H new ATOM 0 HH21 ARG A 370 3.461 -10.181 0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 370 3.952 -11.350 1.519 1.00 0.00 H new ATOM 449 N HIS A 371 -2.178 -5.021 1.371 1.00 0.00 N ATOM 450 CA HIS A 371 -2.753 -3.986 2.223 1.00 0.00 C ATOM 451 C HIS A 371 -3.954 -3.331 1.548 1.00 0.00 C ATOM 452 O HIS A 371 -4.987 -3.108 2.178 1.00 0.00 O ATOM 453 CB HIS A 371 -1.700 -2.928 2.557 1.00 0.00 C ATOM 454 CG HIS A 371 -2.283 -1.598 2.921 1.00 0.00 C ATOM 455 ND1 HIS A 371 -2.910 -1.355 4.125 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.330 -0.433 2.233 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.319 -0.100 4.161 1.00 0.00 C ATOM 458 NE2 HIS A 371 -2.979 0.482 3.025 1.00 0.00 N ATOM 0 H HIS A 371 -1.319 -4.746 0.894 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.090 -4.456 3.147 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.087 -3.286 3.384 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.038 -2.803 1.700 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.931 -0.256 1.245 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -3.843 0.371 4.980 1.00 0.00 H new ATOM 0 HE2 HIS A 371 -3.168 1.453 2.777 1.00 0.00 H new ATOM 466 N ARG A 372 -3.809 -3.025 0.263 1.00 0.00 N ATOM 467 CA ARG A 372 -4.881 -2.393 -0.497 1.00 0.00 C ATOM 468 C ARG A 372 -6.216 -3.083 -0.230 1.00 0.00 C ATOM 469 O ARG A 372 -7.276 -2.465 -0.331 1.00 0.00 O ATOM 470 CB ARG A 372 -4.566 -2.433 -1.994 1.00 0.00 C ATOM 471 CG ARG A 372 -3.277 -1.716 -2.364 1.00 0.00 C ATOM 472 CD ARG A 372 -3.520 -0.240 -2.638 1.00 0.00 C ATOM 473 NE ARG A 372 -4.093 -0.017 -3.962 1.00 0.00 N ATOM 474 CZ ARG A 372 -3.370 0.053 -5.075 1.00 0.00 C ATOM 475 NH1 ARG A 372 -2.053 -0.083 -5.022 1.00 0.00 N ATOM 476 NH2 ARG A 372 -3.965 0.259 -6.242 1.00 0.00 N ATOM 0 H ARG A 372 -2.960 -3.204 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 372 -4.957 -1.354 -0.176 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.499 -3.472 -2.315 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.393 -1.983 -2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.555 -1.823 -1.555 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -2.839 -2.184 -3.246 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.191 0.164 -1.880 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.579 0.304 -2.554 1.00 0.00 H new ATOM 0 HE ARG A 372 -5.104 0.091 -4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -1.592 -0.242 -4.126 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -1.500 -0.029 -5.877 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -4.979 0.364 -6.286 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -3.409 0.313 -7.095 1.00 0.00 H new ATOM 490 N ARG A 373 -6.156 -4.365 0.111 1.00 0.00 N ATOM 491 CA ARG A 373 -7.360 -5.139 0.392 1.00 0.00 C ATOM 492 C ARG A 373 -8.240 -4.424 1.413 1.00 0.00 C ATOM 493 O ARG A 373 -9.453 -4.319 1.236 1.00 0.00 O ATOM 494 CB ARG A 373 -6.989 -6.530 0.908 1.00 0.00 C ATOM 495 CG ARG A 373 -6.178 -7.351 -0.082 1.00 0.00 C ATOM 496 CD ARG A 373 -6.030 -8.792 0.379 1.00 0.00 C ATOM 497 NE ARG A 373 -5.283 -8.894 1.629 1.00 0.00 N ATOM 498 CZ ARG A 373 -4.633 -9.988 2.011 1.00 0.00 C ATOM 499 NH1 ARG A 373 -4.639 -11.068 1.242 1.00 0.00 N ATOM 500 NH2 ARG A 373 -3.975 -10.003 3.163 1.00 0.00 N ATOM 0 H ARG A 373 -5.286 -4.891 0.200 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.921 -5.241 -0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.421 -6.426 1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.902 -7.072 1.155 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.662 -7.328 -1.058 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.191 -6.904 -0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -7.018 -9.234 0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -5.523 -9.369 -0.394 1.00 0.00 H new ATOM 0 HE ARG A 373 -5.259 -8.080 2.243 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -5.143 -11.060 0.355 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -4.139 -11.907 1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -3.968 -9.174 3.757 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -3.477 -10.844 3.455 1.00 0.00 H new ATOM 514 N SER A 374 -7.619 -3.934 2.481 1.00 0.00 N ATOM 515 CA SER A 374 -8.346 -3.232 3.533 1.00 0.00 C ATOM 516 C SER A 374 -9.323 -2.223 2.938 1.00 0.00 C ATOM 517 O SER A 374 -10.422 -2.024 3.457 1.00 0.00 O ATOM 518 CB SER A 374 -7.369 -2.521 4.471 1.00 0.00 C ATOM 519 OG SER A 374 -8.048 -1.616 5.324 1.00 0.00 O ATOM 0 H SER A 374 -6.614 -4.010 2.641 1.00 0.00 H new ATOM 0 HA SER A 374 -8.913 -3.969 4.102 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.833 -3.258 5.070 1.00 0.00 H new ATOM 0 HB3 SER A 374 -6.623 -1.984 3.885 1.00 0.00 H new ATOM 0 HG SER A 374 -7.402 -1.176 5.915 1.00 0.00 H new ATOM 525 N HIS A 375 -8.915 -1.588 1.844 1.00 0.00 N ATOM 526 CA HIS A 375 -9.753 -0.598 1.176 1.00 0.00 C ATOM 527 C HIS A 375 -10.567 -1.242 0.058 1.00 0.00 C ATOM 528 O HIS A 375 -10.205 -2.300 -0.457 1.00 0.00 O ATOM 529 CB HIS A 375 -8.893 0.532 0.611 1.00 0.00 C ATOM 530 CG HIS A 375 -7.829 1.004 1.553 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.084 1.847 2.615 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.501 0.745 1.590 1.00 0.00 C ATOM 533 CE1 HIS A 375 -6.958 2.087 3.263 1.00 0.00 C ATOM 534 NE2 HIS A 375 -5.983 1.430 2.662 1.00 0.00 N ATOM 0 H HIS A 375 -8.009 -1.741 1.401 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.442 -0.185 1.912 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.424 0.193 -0.313 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.537 1.373 0.352 1.00 0.00 H new ATOM 0 HD1 HIS A 375 -8.999 2.226 2.861 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.951 0.117 0.905 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -6.853 2.714 4.136 1.00 0.00 H new