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 -140:sc= -0.117 USER MOD Set 1.2: A 462 CYS SG : rot 180:sc= 0.247 USER MOD Set 1.3: A 475 HIS : no HD1:sc= 0.541 K(o=0.67,f=-4.1!) USER MOD Set 2.1: A 458 LYS NZ :NH3+ -159:sc= 0.843 (180deg=0.377) USER MOD Set 2.2: A 460 HIS : no HD1:sc= 0.0596 K(o=0.9,f=-0.35) USER MOD Single : A 457 TYR OH : rot 180:sc= 0 USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 469 ASN : amide:sc= 0.00102 X(o=0.001,f=0) USER MOD Single : A 470 SER OG : rot 180:sc= 0.0304 USER MOD Single : A 471 HIS : no HD1:sc= -0.196 K(o=-0.2,f=-3.3!) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.240 -5.059 -3.392 1.00 0.00 N ATOM 125 CA PRO A 456 -12.562 -3.927 -2.753 1.00 0.00 C ATOM 126 C PRO A 456 -11.045 -4.077 -2.768 1.00 0.00 C ATOM 127 O PRO A 456 -10.514 -5.146 -2.466 1.00 0.00 O ATOM 128 CB PRO A 456 -13.089 -3.962 -1.317 1.00 0.00 C ATOM 129 CG PRO A 456 -13.479 -5.382 -1.091 1.00 0.00 C ATOM 130 CD PRO A 456 -13.964 -5.895 -2.419 1.00 0.00 C ATOM 0 HA PRO A 456 -12.760 -2.988 -3.271 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.326 -3.643 -0.607 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.940 -3.293 -1.191 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.632 -5.967 -0.733 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.261 -5.456 -0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.735 -6.953 -2.549 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.044 -5.787 -2.521 1.00 0.00 H new ATOM 138 N TYR A 457 -10.352 -3.000 -3.121 1.00 0.00 N ATOM 139 CA TYR A 457 -8.895 -3.013 -3.177 1.00 0.00 C ATOM 140 C TYR A 457 -8.295 -2.695 -1.810 1.00 0.00 C ATOM 141 O TYR A 457 -8.837 -1.892 -1.052 1.00 0.00 O ATOM 142 CB TYR A 457 -8.394 -2.005 -4.213 1.00 0.00 C ATOM 143 CG TYR A 457 -8.816 -2.331 -5.628 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.130 -2.148 -6.042 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.901 -2.821 -6.551 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.520 -2.446 -7.333 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.281 -3.120 -7.845 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.592 -2.931 -8.231 1.00 0.00 C ATOM 149 OH TYR A 457 -9.976 -3.227 -9.519 1.00 0.00 O ATOM 0 H TYR A 457 -10.776 -2.107 -3.373 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.577 -4.013 -3.470 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.764 -1.014 -3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.306 -1.961 -4.168 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.859 -1.766 -5.342 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.874 -2.971 -6.252 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.546 -2.300 -7.638 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.556 -3.499 -8.550 1.00 0.00 H new ATOM 0 HH TYR A 457 -9.203 -3.557 -10.023 1.00 0.00 H new ATOM 159 N LYS A 458 -7.169 -3.332 -1.504 1.00 0.00 N ATOM 160 CA LYS A 458 -6.492 -3.118 -0.231 1.00 0.00 C ATOM 161 C LYS A 458 -5.063 -2.630 -0.450 1.00 0.00 C ATOM 162 O LYS A 458 -4.285 -3.259 -1.167 1.00 0.00 O ATOM 163 CB LYS A 458 -6.480 -4.411 0.588 1.00 0.00 C ATOM 164 CG LYS A 458 -5.827 -4.262 1.951 1.00 0.00 C ATOM 165 CD LYS A 458 -5.191 -5.563 2.410 1.00 0.00 C ATOM 166 CE LYS A 458 -4.017 -5.311 3.343 1.00 0.00 C ATOM 167 NZ LYS A 458 -2.820 -4.817 2.608 1.00 0.00 N ATOM 0 H LYS A 458 -6.707 -4.000 -2.120 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.039 -2.352 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.505 -4.756 0.722 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -5.955 -5.183 0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.068 -3.480 1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.572 -3.943 2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -5.937 -6.174 2.919 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -4.853 -6.130 1.543 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.305 -4.581 4.100 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -3.766 -6.233 3.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -1.967 -4.991 3.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -2.739 -5.318 1.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -2.917 -3.796 2.433 1.00 0.00 H new ATOM 181 N CYS A 459 -4.724 -1.506 0.173 1.00 0.00 N ATOM 182 CA CYS A 459 -3.389 -0.934 0.047 1.00 0.00 C ATOM 183 C CYS A 459 -2.357 -1.799 0.766 1.00 0.00 C ATOM 184 O CYS A 459 -2.454 -2.026 1.972 1.00 0.00 O ATOM 185 CB CYS A 459 -3.365 0.486 0.613 1.00 0.00 C ATOM 186 SG CYS A 459 -1.921 1.469 0.095 1.00 0.00 S ATOM 0 H CYS A 459 -5.356 -0.973 0.770 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.133 -0.900 -1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.273 1.004 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.383 0.432 1.702 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.497 2.179 1.098 1.00 0.00 H new ATOM 191 N HIS A 460 -1.369 -2.277 0.016 1.00 0.00 N ATOM 192 CA HIS A 460 -0.318 -3.116 0.582 1.00 0.00 C ATOM 193 C HIS A 460 0.782 -2.261 1.205 1.00 0.00 C ATOM 194 O HIS A 460 1.777 -2.784 1.707 1.00 0.00 O ATOM 195 CB HIS A 460 0.275 -4.024 -0.496 1.00 0.00 C ATOM 196 CG HIS A 460 -0.708 -5.000 -1.063 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.456 -5.856 -0.282 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.066 -5.254 -2.344 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.230 -6.594 -1.057 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.013 -6.248 -2.313 1.00 0.00 N ATOM 0 H HIS A 460 -1.274 -2.098 -0.984 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.761 -3.734 1.363 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.669 -3.407 -1.303 1.00 0.00 H new ATOM 0 HB3 HIS A 460 1.117 -4.572 -0.075 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.679 -4.766 -3.226 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -2.923 -7.352 -0.721 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -2.474 -6.653 -3.128 1.00 0.00 H new ATOM 208 N GLU A 461 0.595 -0.945 1.169 1.00 0.00 N ATOM 209 CA GLU A 461 1.573 -0.020 1.729 1.00 0.00 C ATOM 210 C GLU A 461 1.282 0.253 3.202 1.00 0.00 C ATOM 211 O GLU A 461 2.191 0.277 4.032 1.00 0.00 O ATOM 212 CB GLU A 461 1.572 1.294 0.945 1.00 0.00 C ATOM 213 CG GLU A 461 1.624 1.104 -0.562 1.00 0.00 C ATOM 214 CD GLU A 461 2.808 0.266 -1.004 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.886 0.847 -1.249 1.00 0.00 O ATOM 216 OE2 GLU A 461 2.657 -0.969 -1.105 1.00 0.00 O ATOM 0 H GLU A 461 -0.224 -0.496 0.758 1.00 0.00 H new ATOM 0 HA GLU A 461 2.558 -0.481 1.650 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.676 1.859 1.201 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.427 1.894 1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.702 0.628 -0.896 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.673 2.079 -1.046 1.00 0.00 H new ATOM 223 N CYS A 462 0.008 0.461 3.518 1.00 0.00 N ATOM 224 CA CYS A 462 -0.405 0.734 4.889 1.00 0.00 C ATOM 225 C CYS A 462 -1.436 -0.288 5.361 1.00 0.00 C ATOM 226 O CYS A 462 -1.446 -0.683 6.526 1.00 0.00 O ATOM 227 CB CYS A 462 -0.985 2.146 4.998 1.00 0.00 C ATOM 228 SG CYS A 462 -2.347 2.481 3.836 1.00 0.00 S ATOM 0 H CYS A 462 -0.756 0.446 2.843 1.00 0.00 H new ATOM 0 HA CYS A 462 0.475 0.659 5.528 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.343 2.303 6.016 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.188 2.869 4.825 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.772 3.698 4.005 1.00 0.00 H new ATOM 233 N GLY A 463 -2.302 -0.713 4.446 1.00 0.00 N ATOM 234 CA GLY A 463 -3.324 -1.685 4.786 1.00 0.00 C ATOM 235 C GLY A 463 -4.717 -1.089 4.778 1.00 0.00 C ATOM 236 O GLY A 463 -5.626 -1.606 5.428 1.00 0.00 O ATOM 0 H GLY A 463 -2.314 -0.401 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.283 -2.513 4.079 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.114 -2.098 5.773 1.00 0.00 H new ATOM 240 N LYS A 464 -4.887 0.004 4.042 1.00 0.00 N ATOM 241 CA LYS A 464 -6.179 0.673 3.951 1.00 0.00 C ATOM 242 C LYS A 464 -7.010 0.100 2.808 1.00 0.00 C ATOM 243 O LYS A 464 -6.545 0.015 1.671 1.00 0.00 O ATOM 244 CB LYS A 464 -5.984 2.178 3.750 1.00 0.00 C ATOM 245 CG LYS A 464 -5.889 2.958 5.049 1.00 0.00 C ATOM 246 CD LYS A 464 -5.904 4.457 4.801 1.00 0.00 C ATOM 247 CE LYS A 464 -6.338 5.223 6.042 1.00 0.00 C ATOM 248 NZ LYS A 464 -7.820 5.347 6.126 1.00 0.00 N ATOM 0 H LYS A 464 -4.145 0.446 3.499 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.714 0.504 4.885 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.077 2.344 3.169 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.815 2.568 3.162 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.721 2.687 5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.973 2.684 5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -4.910 4.787 4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.580 4.684 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -5.965 4.715 6.931 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -5.890 6.217 6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -8.076 5.875 6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -8.174 5.854 5.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -8.246 4.399 6.162 1.00 0.00 H new ATOM 262 N VAL A 465 -8.242 -0.292 3.116 1.00 0.00 N ATOM 263 CA VAL A 465 -9.138 -0.855 2.113 1.00 0.00 C ATOM 264 C VAL A 465 -10.031 0.222 1.507 1.00 0.00 C ATOM 265 O VAL A 465 -10.424 1.172 2.184 1.00 0.00 O ATOM 266 CB VAL A 465 -10.025 -1.963 2.712 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.840 -2.642 1.623 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.175 -2.977 3.464 1.00 0.00 C ATOM 0 H VAL A 465 -8.642 -0.230 4.052 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.510 -1.284 1.332 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.718 -1.507 3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.460 -3.422 2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.477 -1.906 1.133 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.168 -3.086 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.818 -3.753 3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.457 -3.429 2.779 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.640 -2.476 4.271 1.00 0.00 H new ATOM 278 N PHE A 466 -10.347 0.068 0.226 1.00 0.00 N ATOM 279 CA PHE A 466 -11.194 1.028 -0.474 1.00 0.00 C ATOM 280 C PHE A 466 -12.297 0.315 -1.250 1.00 0.00 C ATOM 281 O PHE A 466 -12.165 -0.856 -1.605 1.00 0.00 O ATOM 282 CB PHE A 466 -10.353 1.881 -1.426 1.00 0.00 C ATOM 283 CG PHE A 466 -9.403 2.807 -0.721 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.842 4.023 -0.223 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.072 2.461 -0.557 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.970 4.877 0.426 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.195 3.311 0.090 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.645 4.520 0.583 1.00 0.00 C ATOM 0 H PHE A 466 -10.030 -0.712 -0.349 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.659 1.676 0.269 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.785 1.224 -2.085 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.018 2.469 -2.058 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.877 4.307 -0.343 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.715 1.516 -0.939 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.324 5.822 0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.159 3.030 0.210 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.962 5.185 1.090 1.00 0.00 H new ATOM 298 N ARG A 467 -13.386 1.032 -1.511 1.00 0.00 N ATOM 299 CA ARG A 467 -14.514 0.469 -2.243 1.00 0.00 C ATOM 300 C ARG A 467 -14.172 0.300 -3.721 1.00 0.00 C ATOM 301 O ARG A 467 -14.187 -0.813 -4.248 1.00 0.00 O ATOM 302 CB ARG A 467 -15.745 1.363 -2.093 1.00 0.00 C ATOM 303 CG ARG A 467 -17.062 0.618 -2.239 1.00 0.00 C ATOM 304 CD ARG A 467 -18.249 1.520 -1.942 1.00 0.00 C ATOM 305 NE ARG A 467 -18.522 1.612 -0.511 1.00 0.00 N ATOM 306 CZ ARG A 467 -19.003 0.606 0.212 1.00 0.00 C ATOM 307 NH1 ARG A 467 -19.262 -0.561 -0.361 1.00 0.00 N ATOM 308 NH2 ARG A 467 -19.226 0.767 1.510 1.00 0.00 N ATOM 0 H ARG A 467 -13.510 2.004 -1.226 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.734 -0.513 -1.823 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.716 1.845 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -15.701 2.155 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -17.148 0.224 -3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -17.075 -0.236 -1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -18.055 2.517 -2.339 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -19.132 1.139 -2.456 1.00 0.00 H new ATOM 0 HE ARG A 467 -18.333 2.497 -0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -19.092 -0.688 -1.359 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -19.631 -1.332 0.196 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -19.028 1.664 1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -19.595 -0.006 2.064 1.00 0.00 H new ATOM 322 N ARG A 468 -13.866 1.411 -4.383 1.00 0.00 N ATOM 323 CA ARG A 468 -13.523 1.386 -5.800 1.00 0.00 C ATOM 324 C ARG A 468 -12.009 1.370 -5.992 1.00 0.00 C ATOM 325 O ARG A 468 -11.251 1.332 -5.024 1.00 0.00 O ATOM 326 CB ARG A 468 -14.126 2.597 -6.514 1.00 0.00 C ATOM 327 CG ARG A 468 -15.616 2.769 -6.270 1.00 0.00 C ATOM 328 CD ARG A 468 -16.429 1.738 -7.038 1.00 0.00 C ATOM 329 NE ARG A 468 -17.765 2.227 -7.364 1.00 0.00 N ATOM 330 CZ ARG A 468 -18.762 2.282 -6.488 1.00 0.00 C ATOM 331 NH1 ARG A 468 -18.574 1.881 -5.238 1.00 0.00 N ATOM 332 NH2 ARG A 468 -19.950 2.740 -6.860 1.00 0.00 N ATOM 0 H ARG A 468 -13.849 2.339 -3.961 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.937 0.475 -6.233 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.607 3.497 -6.186 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.951 2.501 -7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.824 2.677 -5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.922 3.772 -6.570 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -15.905 1.475 -7.957 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -16.511 0.827 -6.446 1.00 0.00 H new ATOM 0 HE ARG A 468 -17.943 2.544 -8.317 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.662 1.529 -4.947 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -19.341 1.924 -4.568 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -20.099 3.051 -7.820 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -20.714 2.782 -6.186 1.00 0.00 H new ATOM 346 N ASN A 469 -11.578 1.398 -7.249 1.00 0.00 N ATOM 347 CA ASN A 469 -10.155 1.385 -7.569 1.00 0.00 C ATOM 348 C ASN A 469 -9.592 2.803 -7.601 1.00 0.00 C ATOM 349 O ASN A 469 -8.468 3.046 -7.162 1.00 0.00 O ATOM 350 CB ASN A 469 -9.920 0.700 -8.916 1.00 0.00 C ATOM 351 CG ASN A 469 -8.455 0.686 -9.310 1.00 0.00 C ATOM 352 OD1 ASN A 469 -8.082 1.188 -10.371 1.00 0.00 O ATOM 353 ND2 ASN A 469 -7.618 0.110 -8.456 1.00 0.00 N ATOM 0 H ASN A 469 -12.193 1.430 -8.062 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.638 0.825 -6.790 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -10.291 -0.324 -8.869 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.496 1.213 -9.687 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.621 0.070 -8.667 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.972 -0.293 -7.588 1.00 0.00 H new ATOM 360 N SER A 470 -10.382 3.735 -8.124 1.00 0.00 N ATOM 361 CA SER A 470 -9.962 5.128 -8.218 1.00 0.00 C ATOM 362 C SER A 470 -9.562 5.668 -6.848 1.00 0.00 C ATOM 363 O SER A 470 -8.545 6.348 -6.708 1.00 0.00 O ATOM 364 CB SER A 470 -11.085 5.983 -8.807 1.00 0.00 C ATOM 365 OG SER A 470 -12.356 5.497 -8.414 1.00 0.00 O ATOM 0 H SER A 470 -11.316 3.551 -8.489 1.00 0.00 H new ATOM 0 HA SER A 470 -9.095 5.177 -8.876 1.00 0.00 H new ATOM 0 HB2 SER A 470 -10.970 7.016 -8.479 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.013 5.984 -9.895 1.00 0.00 H new ATOM 0 HG SER A 470 -13.057 6.062 -8.802 1.00 0.00 H new ATOM 371 N HIS A 471 -10.371 5.360 -5.838 1.00 0.00 N ATOM 372 CA HIS A 471 -10.102 5.813 -4.478 1.00 0.00 C ATOM 373 C HIS A 471 -8.711 5.381 -4.026 1.00 0.00 C ATOM 374 O HIS A 471 -8.014 6.123 -3.332 1.00 0.00 O ATOM 375 CB HIS A 471 -11.157 5.262 -3.517 1.00 0.00 C ATOM 376 CG HIS A 471 -12.560 5.623 -3.897 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.591 4.708 -3.925 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.101 6.808 -4.265 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.705 5.314 -4.295 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.435 6.590 -4.506 1.00 0.00 N ATOM 0 H HIS A 471 -11.217 4.799 -5.936 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.145 6.902 -4.469 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.068 4.176 -3.477 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.953 5.636 -2.514 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.580 7.750 -4.353 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.672 4.846 -4.406 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.108 7.298 -4.800 1.00 0.00 H new ATOM 388 N LEU A 472 -8.311 4.178 -4.424 1.00 0.00 N ATOM 389 CA LEU A 472 -7.003 3.647 -4.059 1.00 0.00 C ATOM 390 C LEU A 472 -5.898 4.318 -4.869 1.00 0.00 C ATOM 391 O LEU A 472 -4.817 4.596 -4.352 1.00 0.00 O ATOM 392 CB LEU A 472 -6.965 2.134 -4.279 1.00 0.00 C ATOM 393 CG LEU A 472 -5.635 1.444 -3.975 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.454 1.271 -2.475 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.557 0.099 -4.682 1.00 0.00 C ATOM 0 H LEU A 472 -8.874 3.552 -5.000 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.834 3.858 -3.003 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.738 1.678 -3.660 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.227 1.931 -5.317 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.828 2.075 -4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.502 0.778 -2.278 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.464 2.248 -1.992 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.267 0.662 -2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.603 -0.377 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.372 -0.539 -4.341 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.639 0.249 -5.759 1.00 0.00 H new ATOM 407 N ALA A 473 -6.179 4.577 -6.142 1.00 0.00 N ATOM 408 CA ALA A 473 -5.211 5.219 -7.023 1.00 0.00 C ATOM 409 C ALA A 473 -4.711 6.531 -6.426 1.00 0.00 C ATOM 410 O ALA A 473 -3.506 6.742 -6.290 1.00 0.00 O ATOM 411 CB ALA A 473 -5.824 5.461 -8.394 1.00 0.00 C ATOM 0 H ALA A 473 -7.069 4.352 -6.586 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.357 4.551 -7.132 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.090 5.941 -9.041 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.126 4.509 -8.831 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.696 6.107 -8.294 1.00 0.00 H new ATOM 417 N ARG A 474 -5.645 7.408 -6.072 1.00 0.00 N ATOM 418 CA ARG A 474 -5.298 8.700 -5.491 1.00 0.00 C ATOM 419 C ARG A 474 -4.629 8.523 -4.132 1.00 0.00 C ATOM 420 O ARG A 474 -3.825 9.356 -3.710 1.00 0.00 O ATOM 421 CB ARG A 474 -6.549 9.569 -5.346 1.00 0.00 C ATOM 422 CG ARG A 474 -6.904 10.340 -6.607 1.00 0.00 C ATOM 423 CD ARG A 474 -5.877 11.421 -6.907 1.00 0.00 C ATOM 424 NE ARG A 474 -6.383 12.408 -7.857 1.00 0.00 N ATOM 425 CZ ARG A 474 -5.767 13.555 -8.123 1.00 0.00 C ATOM 426 NH1 ARG A 474 -4.628 13.856 -7.515 1.00 0.00 N ATOM 427 NH2 ARG A 474 -6.290 14.402 -9.000 1.00 0.00 N ATOM 0 H ARG A 474 -6.647 7.248 -6.177 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.595 9.195 -6.161 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.391 8.935 -5.068 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.398 10.275 -4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.966 9.652 -7.450 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -7.888 10.794 -6.492 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -5.596 11.921 -5.980 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -4.974 10.962 -7.308 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.257 12.206 -8.343 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -4.222 13.206 -6.841 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -4.157 14.737 -7.721 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -7.166 14.173 -9.471 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -5.817 15.282 -9.204 1.00 0.00 H new ATOM 441 N HIS A 475 -4.965 7.432 -3.450 1.00 0.00 N ATOM 442 CA HIS A 475 -4.396 7.146 -2.137 1.00 0.00 C ATOM 443 C HIS A 475 -2.917 6.787 -2.253 1.00 0.00 C ATOM 444 O HIS A 475 -2.101 7.215 -1.438 1.00 0.00 O ATOM 445 CB HIS A 475 -5.159 6.004 -1.466 1.00 0.00 C ATOM 446 CG HIS A 475 -4.526 5.526 -0.195 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.576 6.237 0.985 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.826 4.400 0.076 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.934 5.570 1.927 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.469 4.451 1.401 1.00 0.00 N ATOM 0 H HIS A 475 -5.628 6.732 -3.784 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.487 8.043 -1.525 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.176 6.333 -1.254 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.232 5.169 -2.162 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.592 3.608 -0.620 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.810 5.886 2.952 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.932 3.740 1.898 1.00 0.00 H new ATOM 458 N GLN A 476 -2.582 5.999 -3.269 1.00 0.00 N ATOM 459 CA GLN A 476 -1.203 5.582 -3.489 1.00 0.00 C ATOM 460 C GLN A 476 -0.280 6.791 -3.603 1.00 0.00 C ATOM 461 O GLN A 476 0.916 6.702 -3.321 1.00 0.00 O ATOM 462 CB GLN A 476 -1.101 4.727 -4.754 1.00 0.00 C ATOM 463 CG GLN A 476 -1.783 3.374 -4.629 1.00 0.00 C ATOM 464 CD GLN A 476 -1.153 2.319 -5.518 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.276 1.570 -5.086 1.00 0.00 O ATOM 466 NE2 GLN A 476 -1.598 2.255 -6.767 1.00 0.00 N ATOM 0 H GLN A 476 -3.247 5.637 -3.953 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.889 4.987 -2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.543 5.272 -5.588 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.049 4.574 -4.995 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.738 3.043 -3.591 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.837 3.478 -4.885 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -2.326 2.896 -7.082 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -1.212 1.565 -7.411 1.00 0.00 H new ATOM 475 N LEU A 477 -0.842 7.920 -4.019 1.00 0.00 N ATOM 476 CA LEU A 477 -0.070 9.149 -4.171 1.00 0.00 C ATOM 477 C LEU A 477 0.659 9.498 -2.877 1.00 0.00 C ATOM 478 O LEU A 477 1.761 10.045 -2.903 1.00 0.00 O ATOM 479 CB LEU A 477 -0.986 10.303 -4.581 1.00 0.00 C ATOM 480 CG LEU A 477 -1.765 10.112 -5.883 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.545 11.371 -6.228 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.822 9.739 -7.018 1.00 0.00 C ATOM 0 H LEU A 477 -1.830 8.010 -4.257 1.00 0.00 H new ATOM 0 HA LEU A 477 0.673 8.988 -4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.700 10.477 -3.776 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.382 11.206 -4.672 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.475 9.297 -5.743 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.093 11.216 -7.157 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.248 11.595 -5.425 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.854 12.205 -6.349 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.393 9.607 -7.937 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.089 10.533 -7.158 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.308 8.809 -6.773 1.00 0.00 H new ATOM 494 N ILE A 478 0.036 9.176 -1.748 1.00 0.00 N ATOM 495 CA ILE A 478 0.627 9.452 -0.445 1.00 0.00 C ATOM 496 C ILE A 478 1.879 8.612 -0.219 1.00 0.00 C ATOM 497 O ILE A 478 2.769 8.996 0.540 1.00 0.00 O ATOM 498 CB ILE A 478 -0.373 9.181 0.695 1.00 0.00 C ATOM 499 CG1 ILE A 478 0.071 9.897 1.973 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.505 7.685 0.938 1.00 0.00 C ATOM 501 CD1 ILE A 478 -0.943 9.817 3.093 1.00 0.00 C ATOM 0 H ILE A 478 -0.878 8.724 -1.710 1.00 0.00 H new ATOM 0 HA ILE A 478 0.896 10.508 -0.438 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.349 9.570 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 478 1.012 9.465 2.314 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.266 10.945 1.744 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.215 7.509 1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.861 7.199 0.030 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.466 7.274 1.212 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.562 10.345 3.967 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.878 10.275 2.771 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.120 8.773 3.349 1.00 0.00 H new