USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 459 CYS SG : rot 100:sc= -0.507 USER MOD Set 1.2: A 462 CYS SG : rot -46:sc= 0.324 USER MOD Set 1.3: A 464 LYS NZ :NH3+ 157:sc= -0.0644 (180deg=-0.413) USER MOD Set 1.4: A 475 HIS : no HD1:sc= -0.752 K(o=-1,f=-5.3) USER MOD Single : A 457 TYR OH : rot 180:sc= 0 USER MOD Single : A 458 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 460 HIS : no HD1:sc= -0.0238 X(o=-0.024,f=0) USER MOD Single : A 469 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 470 SER OG : rot 180:sc= 0.0484 USER MOD Single : A 471 HIS : no HD1:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 476 GLN : amide:sc= -0.104 K(o=-0.1,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.190 -4.821 -3.505 1.00 0.00 N ATOM 125 CA PRO A 456 -12.543 -3.742 -2.751 1.00 0.00 C ATOM 126 C PRO A 456 -11.030 -3.914 -2.676 1.00 0.00 C ATOM 127 O PRO A 456 -10.535 -4.938 -2.204 1.00 0.00 O ATOM 128 CB PRO A 456 -13.165 -3.861 -1.358 1.00 0.00 C ATOM 129 CG PRO A 456 -13.585 -5.286 -1.250 1.00 0.00 C ATOM 130 CD PRO A 456 -13.986 -5.706 -2.637 1.00 0.00 C ATOM 0 HA PRO A 456 -12.695 -2.769 -3.219 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.447 -3.600 -0.580 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.015 -3.188 -1.245 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.770 -5.906 -0.875 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.416 -5.396 -0.553 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.761 -6.757 -2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.055 -5.576 -2.803 1.00 0.00 H new ATOM 138 N TYR A 457 -10.301 -2.907 -3.143 1.00 0.00 N ATOM 139 CA TYR A 457 -8.844 -2.948 -3.130 1.00 0.00 C ATOM 140 C TYR A 457 -8.302 -2.644 -1.736 1.00 0.00 C ATOM 141 O TYR A 457 -8.897 -1.876 -0.979 1.00 0.00 O ATOM 142 CB TYR A 457 -8.275 -1.948 -4.139 1.00 0.00 C ATOM 143 CG TYR A 457 -8.577 -2.303 -5.577 1.00 0.00 C ATOM 144 CD1 TYR A 457 -9.865 -2.195 -6.085 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.572 -2.745 -6.429 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.145 -2.519 -7.399 1.00 0.00 C ATOM 147 CE2 TYR A 457 -7.842 -3.070 -7.745 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.130 -2.955 -8.224 1.00 0.00 C ATOM 149 OH TYR A 457 -9.405 -3.277 -9.534 1.00 0.00 O ATOM 0 H TYR A 457 -10.695 -2.052 -3.535 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.533 -3.954 -3.410 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.679 -0.959 -3.925 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.195 -1.886 -4.008 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.662 -1.852 -5.442 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.562 -2.836 -6.056 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.153 -2.431 -7.777 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.049 -3.412 -8.394 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.581 -3.565 -9.980 1.00 0.00 H new ATOM 159 N LYS A 458 -7.169 -3.251 -1.403 1.00 0.00 N ATOM 160 CA LYS A 458 -6.543 -3.046 -0.102 1.00 0.00 C ATOM 161 C LYS A 458 -5.071 -2.678 -0.258 1.00 0.00 C ATOM 162 O LYS A 458 -4.257 -3.498 -0.684 1.00 0.00 O ATOM 163 CB LYS A 458 -6.676 -4.307 0.755 1.00 0.00 C ATOM 164 CG LYS A 458 -6.034 -4.181 2.125 1.00 0.00 C ATOM 165 CD LYS A 458 -5.840 -5.540 2.777 1.00 0.00 C ATOM 166 CE LYS A 458 -5.190 -5.414 4.146 1.00 0.00 C ATOM 167 NZ LYS A 458 -5.105 -6.727 4.843 1.00 0.00 N ATOM 0 H LYS A 458 -6.664 -3.890 -2.017 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.055 -2.221 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.733 -4.542 0.879 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.222 -5.145 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.070 -3.680 2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.657 -3.556 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.804 -6.038 2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.221 -6.167 2.136 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.189 -4.996 4.036 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -5.762 -4.715 4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -4.656 -6.598 5.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -6.062 -7.115 4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -4.538 -7.387 4.273 1.00 0.00 H new ATOM 181 N CYS A 459 -4.736 -1.440 0.090 1.00 0.00 N ATOM 182 CA CYS A 459 -3.362 -0.963 -0.009 1.00 0.00 C ATOM 183 C CYS A 459 -2.420 -1.843 0.808 1.00 0.00 C ATOM 184 O CYS A 459 -2.578 -1.981 2.021 1.00 0.00 O ATOM 185 CB CYS A 459 -3.267 0.487 0.470 1.00 0.00 C ATOM 186 SG CYS A 459 -1.724 1.329 -0.007 1.00 0.00 S ATOM 0 H CYS A 459 -5.398 -0.749 0.443 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.061 -1.013 -1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.112 1.047 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.358 0.506 1.556 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.942 2.077 -1.048 1.00 0.00 H new ATOM 191 N HIS A 460 -1.439 -2.435 0.134 1.00 0.00 N ATOM 192 CA HIS A 460 -0.470 -3.301 0.797 1.00 0.00 C ATOM 193 C HIS A 460 0.631 -2.478 1.457 1.00 0.00 C ATOM 194 O HIS A 460 1.410 -2.995 2.257 1.00 0.00 O ATOM 195 CB HIS A 460 0.140 -4.280 -0.206 1.00 0.00 C ATOM 196 CG HIS A 460 0.840 -5.437 0.437 1.00 0.00 C ATOM 197 ND1 HIS A 460 2.077 -5.890 0.029 1.00 0.00 N ATOM 198 CD2 HIS A 460 0.471 -6.235 1.466 1.00 0.00 C ATOM 199 CE1 HIS A 460 2.438 -6.916 0.778 1.00 0.00 C ATOM 200 NE2 HIS A 460 1.480 -7.146 1.659 1.00 0.00 N ATOM 0 H HIS A 460 -1.294 -2.331 -0.870 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.992 -3.864 1.571 1.00 0.00 H new ATOM 0 HB2 HIS A 460 -0.648 -4.659 -0.857 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.847 -3.745 -0.840 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.447 -6.168 2.031 1.00 0.00 H new ATOM 0 HE1 HIS A 460 3.359 -7.472 0.686 1.00 0.00 H new ATOM 0 HE2 HIS A 460 1.489 -7.880 2.367 1.00 0.00 H new ATOM 208 N GLU A 461 0.691 -1.194 1.115 1.00 0.00 N ATOM 209 CA GLU A 461 1.699 -0.301 1.674 1.00 0.00 C ATOM 210 C GLU A 461 1.435 -0.042 3.155 1.00 0.00 C ATOM 211 O GLU A 461 2.350 -0.088 3.978 1.00 0.00 O ATOM 212 CB GLU A 461 1.719 1.024 0.910 1.00 0.00 C ATOM 213 CG GLU A 461 1.802 0.855 -0.598 1.00 0.00 C ATOM 214 CD GLU A 461 2.336 2.091 -1.295 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.492 2.474 -1.021 1.00 0.00 O ATOM 216 OE2 GLU A 461 1.597 2.675 -2.115 1.00 0.00 O ATOM 0 H GLU A 461 0.054 -0.750 0.454 1.00 0.00 H new ATOM 0 HA GLU A 461 2.671 -0.784 1.574 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.820 1.589 1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.569 1.616 1.248 1.00 0.00 H new ATOM 0 HG2 GLU A 461 2.445 0.006 -0.830 1.00 0.00 H new ATOM 0 HG3 GLU A 461 0.812 0.621 -0.989 1.00 0.00 H new ATOM 223 N CYS A 462 0.177 0.230 3.487 1.00 0.00 N ATOM 224 CA CYS A 462 -0.209 0.498 4.867 1.00 0.00 C ATOM 225 C CYS A 462 -1.231 -0.526 5.354 1.00 0.00 C ATOM 226 O CYS A 462 -1.151 -1.009 6.483 1.00 0.00 O ATOM 227 CB CYS A 462 -0.785 1.910 4.993 1.00 0.00 C ATOM 228 SG CYS A 462 -2.059 2.306 3.752 1.00 0.00 S ATOM 0 H CYS A 462 -0.592 0.271 2.819 1.00 0.00 H new ATOM 0 HA CYS A 462 0.683 0.420 5.489 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.213 2.029 5.988 1.00 0.00 H new ATOM 0 HB3 CYS A 462 0.028 2.631 4.907 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.655 1.921 2.578 1.00 0.00 H new ATOM 233 N GLY A 463 -2.191 -0.851 4.494 1.00 0.00 N ATOM 234 CA GLY A 463 -3.214 -1.815 4.854 1.00 0.00 C ATOM 235 C GLY A 463 -4.600 -1.203 4.890 1.00 0.00 C ATOM 236 O GLY A 463 -5.493 -1.707 5.572 1.00 0.00 O ATOM 0 H GLY A 463 -2.279 -0.464 3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.202 -2.637 4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -2.982 -2.239 5.831 1.00 0.00 H new ATOM 240 N LYS A 464 -4.782 -0.110 4.156 1.00 0.00 N ATOM 241 CA LYS A 464 -6.069 0.573 4.106 1.00 0.00 C ATOM 242 C LYS A 464 -6.919 0.050 2.952 1.00 0.00 C ATOM 243 O LYS A 464 -6.420 -0.161 1.847 1.00 0.00 O ATOM 244 CB LYS A 464 -5.863 2.082 3.959 1.00 0.00 C ATOM 245 CG LYS A 464 -5.823 2.823 5.284 1.00 0.00 C ATOM 246 CD LYS A 464 -6.079 4.310 5.100 1.00 0.00 C ATOM 247 CE LYS A 464 -5.431 5.128 6.206 1.00 0.00 C ATOM 248 NZ LYS A 464 -3.944 5.081 6.133 1.00 0.00 N ATOM 0 H LYS A 464 -4.054 0.322 3.587 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.594 0.373 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -4.931 2.262 3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.667 2.492 3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.570 2.405 5.958 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.851 2.676 5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.690 4.630 4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -7.153 4.497 5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -5.765 6.163 6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -5.759 4.752 7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -3.546 5.913 6.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -3.601 4.216 6.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -3.645 5.081 5.137 1.00 0.00 H new ATOM 262 N VAL A 465 -8.205 -0.156 3.217 1.00 0.00 N ATOM 263 CA VAL A 465 -9.125 -0.651 2.199 1.00 0.00 C ATOM 264 C VAL A 465 -9.932 0.487 1.587 1.00 0.00 C ATOM 265 O VAL A 465 -10.207 1.491 2.244 1.00 0.00 O ATOM 266 CB VAL A 465 -10.093 -1.698 2.781 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.910 -2.344 1.672 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.329 -2.749 3.572 1.00 0.00 C ATOM 0 H VAL A 465 -8.634 0.012 4.127 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.518 -1.119 1.424 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.780 -1.194 3.460 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.588 -3.081 2.102 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.487 -1.579 1.153 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.241 -2.835 0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -10.029 -3.480 3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.617 -3.251 2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.793 -2.269 4.391 1.00 0.00 H new ATOM 278 N PHE A 466 -10.311 0.324 0.323 1.00 0.00 N ATOM 279 CA PHE A 466 -11.087 1.339 -0.379 1.00 0.00 C ATOM 280 C PHE A 466 -12.237 0.703 -1.155 1.00 0.00 C ATOM 281 O PHE A 466 -12.236 -0.500 -1.412 1.00 0.00 O ATOM 282 CB PHE A 466 -10.189 2.129 -1.333 1.00 0.00 C ATOM 283 CG PHE A 466 -9.241 3.060 -0.632 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.654 4.322 -0.238 1.00 0.00 C ATOM 285 CD2 PHE A 466 -7.938 2.672 -0.366 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.784 5.181 0.407 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.063 3.526 0.279 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.487 4.781 0.667 1.00 0.00 C ATOM 0 H PHE A 466 -10.093 -0.501 -0.235 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.504 2.020 0.363 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.615 1.430 -1.942 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.815 2.706 -2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.667 4.638 -0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.602 1.691 -0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.117 6.163 0.707 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.049 3.212 0.479 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.806 5.449 1.173 1.00 0.00 H new ATOM 298 N ARG A 467 -13.218 1.521 -1.523 1.00 0.00 N ATOM 299 CA ARG A 467 -14.375 1.040 -2.267 1.00 0.00 C ATOM 300 C ARG A 467 -13.955 0.473 -3.620 1.00 0.00 C ATOM 301 O ARG A 467 -13.956 -0.742 -3.822 1.00 0.00 O ATOM 302 CB ARG A 467 -15.386 2.171 -2.468 1.00 0.00 C ATOM 303 CG ARG A 467 -16.179 2.508 -1.217 1.00 0.00 C ATOM 304 CD ARG A 467 -16.745 3.918 -1.279 1.00 0.00 C ATOM 305 NE ARG A 467 -17.785 4.136 -0.277 1.00 0.00 N ATOM 306 CZ ARG A 467 -18.219 5.338 0.083 1.00 0.00 C ATOM 307 NH1 ARG A 467 -17.705 6.426 -0.474 1.00 0.00 N ATOM 308 NH2 ARG A 467 -19.169 5.455 1.002 1.00 0.00 N ATOM 0 H ARG A 467 -13.234 2.520 -1.318 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.842 0.243 -1.687 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -14.858 3.063 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.078 1.891 -3.262 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -16.993 1.793 -1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -15.538 2.410 -0.341 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -15.941 4.638 -1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -17.155 4.100 -2.272 1.00 0.00 H new ATOM 0 HE ARG A 467 -18.201 3.320 0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -16.975 6.341 -1.181 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -18.040 7.348 -0.196 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -19.567 4.621 1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -19.501 6.379 1.277 1.00 0.00 H new ATOM 322 N ARG A 468 -13.596 1.360 -4.542 1.00 0.00 N ATOM 323 CA ARG A 468 -13.175 0.948 -5.876 1.00 0.00 C ATOM 324 C ARG A 468 -11.700 1.266 -6.102 1.00 0.00 C ATOM 325 O ARG A 468 -11.011 1.736 -5.199 1.00 0.00 O ATOM 326 CB ARG A 468 -14.027 1.643 -6.940 1.00 0.00 C ATOM 327 CG ARG A 468 -15.523 1.498 -6.713 1.00 0.00 C ATOM 328 CD ARG A 468 -16.322 2.148 -7.832 1.00 0.00 C ATOM 329 NE ARG A 468 -17.641 1.540 -7.987 1.00 0.00 N ATOM 330 CZ ARG A 468 -18.451 1.792 -9.009 1.00 0.00 C ATOM 331 NH1 ARG A 468 -18.078 2.635 -9.962 1.00 0.00 N ATOM 332 NH2 ARG A 468 -19.636 1.200 -9.080 1.00 0.00 N ATOM 0 H ARG A 468 -13.588 2.369 -4.390 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.313 -0.130 -5.957 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.772 2.703 -6.962 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.775 1.234 -7.919 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.781 0.441 -6.647 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.793 1.953 -5.760 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -16.435 3.212 -7.626 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.771 2.062 -8.768 1.00 0.00 H new ATOM 0 HE ARG A 468 -17.957 0.886 -7.271 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.167 3.092 -9.911 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -18.702 2.827 -10.746 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -19.926 0.550 -8.349 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -20.257 1.395 -9.865 1.00 0.00 H new ATOM 346 N ASN A 469 -11.223 1.004 -7.315 1.00 0.00 N ATOM 347 CA ASN A 469 -9.830 1.261 -7.660 1.00 0.00 C ATOM 348 C ASN A 469 -9.555 2.760 -7.733 1.00 0.00 C ATOM 349 O ASN A 469 -8.483 3.224 -7.345 1.00 0.00 O ATOM 350 CB ASN A 469 -9.484 0.602 -8.997 1.00 0.00 C ATOM 351 CG ASN A 469 -8.090 0.961 -9.475 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.923 1.580 -10.526 1.00 0.00 O ATOM 353 ND2 ASN A 469 -7.082 0.572 -8.704 1.00 0.00 N ATOM 0 H ASN A 469 -11.781 0.614 -8.075 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.203 0.832 -6.878 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -9.563 -0.480 -8.897 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.212 0.907 -9.748 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.122 0.784 -8.974 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.268 0.061 -7.841 1.00 0.00 H new ATOM 360 N SER A 470 -10.531 3.511 -8.233 1.00 0.00 N ATOM 361 CA SER A 470 -10.393 4.958 -8.360 1.00 0.00 C ATOM 362 C SER A 470 -10.042 5.590 -7.017 1.00 0.00 C ATOM 363 O SER A 470 -9.252 6.532 -6.949 1.00 0.00 O ATOM 364 CB SER A 470 -11.687 5.568 -8.901 1.00 0.00 C ATOM 365 OG SER A 470 -12.312 4.700 -9.830 1.00 0.00 O ATOM 0 H SER A 470 -11.425 3.142 -8.557 1.00 0.00 H new ATOM 0 HA SER A 470 -9.583 5.162 -9.060 1.00 0.00 H new ATOM 0 HB2 SER A 470 -12.369 5.773 -8.075 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.470 6.523 -9.380 1.00 0.00 H new ATOM 0 HG SER A 470 -13.138 5.113 -10.159 1.00 0.00 H new ATOM 371 N HIS A 471 -10.635 5.064 -5.949 1.00 0.00 N ATOM 372 CA HIS A 471 -10.385 5.576 -4.606 1.00 0.00 C ATOM 373 C HIS A 471 -8.956 5.273 -4.167 1.00 0.00 C ATOM 374 O HIS A 471 -8.264 6.138 -3.627 1.00 0.00 O ATOM 375 CB HIS A 471 -11.376 4.968 -3.614 1.00 0.00 C ATOM 376 CG HIS A 471 -12.783 5.447 -3.803 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.614 4.967 -4.793 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.504 6.367 -3.120 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.786 5.573 -4.712 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.745 6.426 -3.705 1.00 0.00 N ATOM 0 H HIS A 471 -11.291 4.284 -5.988 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.519 6.658 -4.625 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.354 3.883 -3.711 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -11.054 5.204 -2.600 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -13.166 6.946 -2.273 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.633 5.400 -5.359 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.511 7.031 -3.409 1.00 0.00 H new ATOM 388 N LEU A 472 -8.519 4.040 -4.400 1.00 0.00 N ATOM 389 CA LEU A 472 -7.172 3.622 -4.027 1.00 0.00 C ATOM 390 C LEU A 472 -6.125 4.346 -4.867 1.00 0.00 C ATOM 391 O LEU A 472 -5.023 4.627 -4.397 1.00 0.00 O ATOM 392 CB LEU A 472 -7.021 2.109 -4.197 1.00 0.00 C ATOM 393 CG LEU A 472 -5.633 1.536 -3.907 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.485 1.220 -2.427 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.383 0.293 -4.748 1.00 0.00 C ATOM 0 H LEU A 472 -9.078 3.312 -4.845 1.00 0.00 H new ATOM 0 HA LEU A 472 -7.014 3.882 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.740 1.616 -3.542 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.293 1.850 -5.220 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.888 2.286 -4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.491 0.813 -2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.620 2.132 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.238 0.488 -2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.391 -0.101 -4.529 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.133 -0.462 -4.513 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.446 0.550 -5.805 1.00 0.00 H new ATOM 407 N ALA A 473 -6.478 4.647 -6.113 1.00 0.00 N ATOM 408 CA ALA A 473 -5.571 5.343 -7.017 1.00 0.00 C ATOM 409 C ALA A 473 -5.025 6.614 -6.376 1.00 0.00 C ATOM 410 O ALA A 473 -3.812 6.815 -6.308 1.00 0.00 O ATOM 411 CB ALA A 473 -6.277 5.670 -8.324 1.00 0.00 C ATOM 0 H ALA A 473 -7.386 4.420 -6.519 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.729 4.683 -7.227 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.588 6.190 -8.990 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.612 4.747 -8.797 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -7.138 6.308 -8.123 1.00 0.00 H new ATOM 417 N ARG A 474 -5.927 7.470 -5.907 1.00 0.00 N ATOM 418 CA ARG A 474 -5.535 8.723 -5.273 1.00 0.00 C ATOM 419 C ARG A 474 -4.757 8.461 -3.987 1.00 0.00 C ATOM 420 O ARG A 474 -3.946 9.284 -3.560 1.00 0.00 O ATOM 421 CB ARG A 474 -6.770 9.574 -4.970 1.00 0.00 C ATOM 422 CG ARG A 474 -7.217 10.436 -6.140 1.00 0.00 C ATOM 423 CD ARG A 474 -6.464 11.756 -6.179 1.00 0.00 C ATOM 424 NE ARG A 474 -7.123 12.737 -7.037 1.00 0.00 N ATOM 425 CZ ARG A 474 -7.093 12.690 -8.365 1.00 0.00 C ATOM 426 NH1 ARG A 474 -6.439 11.716 -8.982 1.00 0.00 N ATOM 427 NH2 ARG A 474 -7.717 13.620 -9.077 1.00 0.00 N ATOM 0 H ARG A 474 -6.935 7.319 -5.954 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.889 9.265 -5.964 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.590 8.918 -4.678 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.557 10.217 -4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -7.056 9.896 -7.073 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.287 10.628 -6.064 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -6.381 12.156 -5.168 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.449 11.584 -6.538 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.634 13.500 -6.593 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -5.957 11.000 -8.438 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -6.417 11.682 -10.001 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -8.220 14.371 -8.605 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -7.694 13.583 -10.096 1.00 0.00 H new ATOM 441 N HIS A 475 -5.009 7.309 -3.373 1.00 0.00 N ATOM 442 CA HIS A 475 -4.332 6.939 -2.135 1.00 0.00 C ATOM 443 C HIS A 475 -2.912 6.457 -2.416 1.00 0.00 C ATOM 444 O HIS A 475 -2.044 6.514 -1.545 1.00 0.00 O ATOM 445 CB HIS A 475 -5.118 5.849 -1.406 1.00 0.00 C ATOM 446 CG HIS A 475 -4.397 5.281 -0.222 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.354 5.907 1.005 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.688 4.136 -0.083 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.650 5.173 1.848 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.235 4.092 1.212 1.00 0.00 N ATOM 0 H HIS A 475 -5.676 6.616 -3.712 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.278 7.824 -1.501 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.073 6.259 -1.077 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.341 5.044 -2.106 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.512 3.395 -0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.448 5.415 2.881 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.670 3.346 1.617 1.00 0.00 H new ATOM 458 N GLN A 476 -2.683 5.983 -3.636 1.00 0.00 N ATOM 459 CA GLN A 476 -1.368 5.491 -4.030 1.00 0.00 C ATOM 460 C GLN A 476 -0.388 6.644 -4.217 1.00 0.00 C ATOM 461 O GLN A 476 0.816 6.432 -4.364 1.00 0.00 O ATOM 462 CB GLN A 476 -1.471 4.678 -5.322 1.00 0.00 C ATOM 463 CG GLN A 476 -1.778 3.207 -5.093 1.00 0.00 C ATOM 464 CD GLN A 476 -1.236 2.319 -6.196 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.656 2.802 -7.169 1.00 0.00 O ATOM 466 NE2 GLN A 476 -1.423 1.013 -6.050 1.00 0.00 N ATOM 0 H GLN A 476 -3.391 5.929 -4.369 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.995 4.848 -3.233 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -2.249 5.109 -5.952 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.533 4.764 -5.871 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.353 2.895 -4.139 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.857 3.072 -5.020 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -1.909 0.656 -5.227 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -1.080 0.366 -6.760 1.00 0.00 H new ATOM 475 N LEU A 477 -0.912 7.865 -4.210 1.00 0.00 N ATOM 476 CA LEU A 477 -0.083 9.054 -4.380 1.00 0.00 C ATOM 477 C LEU A 477 0.224 9.700 -3.033 1.00 0.00 C ATOM 478 O LEU A 477 0.490 10.900 -2.955 1.00 0.00 O ATOM 479 CB LEU A 477 -0.782 10.061 -5.294 1.00 0.00 C ATOM 480 CG LEU A 477 -1.430 9.486 -6.554 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.289 10.537 -7.240 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.368 8.958 -7.507 1.00 0.00 C ATOM 0 H LEU A 477 -1.906 8.058 -4.089 1.00 0.00 H new ATOM 0 HA LEU A 477 0.857 8.749 -4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.551 10.574 -4.716 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.054 10.814 -5.595 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.072 8.655 -6.262 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -2.742 10.109 -8.135 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.073 10.867 -6.559 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.668 11.389 -7.519 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.848 8.553 -8.398 1.00 0.00 H new ATOM 0 HD22 LEU A 477 0.301 9.770 -7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 477 0.205 8.172 -7.014 1.00 0.00 H new ATOM 494 N ILE A 478 0.186 8.897 -1.975 1.00 0.00 N ATOM 495 CA ILE A 478 0.463 9.391 -0.631 1.00 0.00 C ATOM 496 C ILE A 478 1.757 8.798 -0.084 1.00 0.00 C ATOM 497 O ILE A 478 2.421 9.402 0.760 1.00 0.00 O ATOM 498 CB ILE A 478 -0.689 9.063 0.337 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.617 9.964 1.572 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.641 7.597 0.741 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.839 9.871 2.460 1.00 0.00 C ATOM 0 H ILE A 478 -0.034 7.902 -2.022 1.00 0.00 H new ATOM 0 HA ILE A 478 0.566 10.473 -0.707 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.635 9.248 -0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.266 9.699 2.154 1.00 0.00 H new ATOM 0 HG13 ILE A 478 -0.489 10.998 1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.462 7.381 1.425 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.735 6.972 -0.147 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.308 7.386 1.235 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -1.719 10.536 3.315 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -2.723 10.164 1.894 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.956 8.846 2.811 1.00 0.00 H new