USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 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 -171:sc= -0.557 USER MOD Set 1.2: A 462 CYS SG : rot -45:sc= 0.49 USER MOD Set 1.3: A 475 HIS : no HD1:sc= 0.489 K(o=0.42,f=-5!) 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 X(o=0,f=0) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 469 ASN : amide:sc= 0.00179 X(o=0.0018,f=-0.024) USER MOD Single : A 470 SER OG : rot -160:sc= -0.206 USER MOD Single : A 471 HIS : no HD1:sc= -1.57 X(o=-1.6,f=-1.7) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.293 -4.458 -3.430 1.00 0.00 N ATOM 125 CA PRO A 456 -12.569 -3.470 -2.625 1.00 0.00 C ATOM 126 C PRO A 456 -11.075 -3.767 -2.549 1.00 0.00 C ATOM 127 O PRO A 456 -10.666 -4.825 -2.069 1.00 0.00 O ATOM 128 CB PRO A 456 -13.211 -3.600 -1.242 1.00 0.00 C ATOM 129 CG PRO A 456 -13.745 -4.990 -1.201 1.00 0.00 C ATOM 130 CD PRO A 456 -14.166 -5.313 -2.608 1.00 0.00 C ATOM 0 HA PRO A 456 -12.638 -2.469 -3.050 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.481 -3.433 -0.450 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.005 -2.867 -1.104 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.986 -5.689 -0.850 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.588 -5.064 -0.514 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -14.025 -6.369 -2.837 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.220 -5.089 -2.774 1.00 0.00 H new ATOM 138 N TYR A 457 -10.265 -2.829 -3.026 1.00 0.00 N ATOM 139 CA TYR A 457 -8.816 -2.992 -3.014 1.00 0.00 C ATOM 140 C TYR A 457 -8.245 -2.688 -1.632 1.00 0.00 C ATOM 141 O TYR A 457 -8.761 -1.837 -0.907 1.00 0.00 O ATOM 142 CB TYR A 457 -8.170 -2.078 -4.057 1.00 0.00 C ATOM 143 CG TYR A 457 -8.436 -2.504 -5.483 1.00 0.00 C ATOM 144 CD1 TYR A 457 -9.717 -2.446 -6.019 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.407 -2.964 -6.295 1.00 0.00 C ATOM 146 CE1 TYR A 457 -9.964 -2.835 -7.321 1.00 0.00 C ATOM 147 CE2 TYR A 457 -7.645 -3.354 -7.599 1.00 0.00 C ATOM 148 CZ TYR A 457 -8.925 -3.288 -8.107 1.00 0.00 C ATOM 149 OH TYR A 457 -9.167 -3.675 -9.405 1.00 0.00 O ATOM 0 H TYR A 457 -10.587 -1.948 -3.426 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.591 -4.030 -3.260 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.538 -1.062 -3.915 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.093 -2.053 -3.889 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.533 -2.091 -5.407 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.403 -3.018 -5.900 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -10.966 -2.785 -7.722 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -6.833 -3.708 -8.217 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.329 -3.967 -9.821 1.00 0.00 H new ATOM 159 N LYS A 458 -7.176 -3.390 -1.273 1.00 0.00 N ATOM 160 CA LYS A 458 -6.531 -3.196 0.020 1.00 0.00 C ATOM 161 C LYS A 458 -5.083 -2.750 -0.156 1.00 0.00 C ATOM 162 O LYS A 458 -4.233 -3.524 -0.597 1.00 0.00 O ATOM 163 CB LYS A 458 -6.581 -4.490 0.837 1.00 0.00 C ATOM 164 CG LYS A 458 -5.957 -4.363 2.216 1.00 0.00 C ATOM 165 CD LYS A 458 -5.499 -5.711 2.746 1.00 0.00 C ATOM 166 CE LYS A 458 -4.762 -5.567 4.070 1.00 0.00 C ATOM 167 NZ LYS A 458 -5.690 -5.647 5.232 1.00 0.00 N ATOM 0 H LYS A 458 -6.737 -4.099 -1.860 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.071 -2.414 0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.620 -4.802 0.945 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.067 -5.278 0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.108 -3.681 2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.680 -3.927 2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.362 -6.364 2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -4.847 -6.188 2.015 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.008 -6.349 4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.235 -4.613 4.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -5.150 -5.545 6.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -6.395 -4.885 5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -6.174 -6.567 5.227 1.00 0.00 H new ATOM 181 N CYS A 459 -4.809 -1.497 0.194 1.00 0.00 N ATOM 182 CA CYS A 459 -3.463 -0.948 0.076 1.00 0.00 C ATOM 183 C CYS A 459 -2.447 -1.842 0.780 1.00 0.00 C ATOM 184 O CYS A 459 -2.517 -2.046 1.992 1.00 0.00 O ATOM 185 CB CYS A 459 -3.413 0.463 0.667 1.00 0.00 C ATOM 186 SG CYS A 459 -2.047 1.487 0.031 1.00 0.00 S ATOM 0 H CYS A 459 -5.501 -0.843 0.561 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.207 -0.902 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.357 0.966 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.323 0.389 1.751 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.972 2.587 0.720 1.00 0.00 H new ATOM 191 N HIS A 460 -1.502 -2.373 0.010 1.00 0.00 N ATOM 192 CA HIS A 460 -0.470 -3.245 0.559 1.00 0.00 C ATOM 193 C HIS A 460 0.682 -2.428 1.137 1.00 0.00 C ATOM 194 O HIS A 460 1.672 -2.983 1.611 1.00 0.00 O ATOM 195 CB HIS A 460 0.054 -4.193 -0.520 1.00 0.00 C ATOM 196 CG HIS A 460 -1.030 -4.912 -1.263 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.754 -5.952 -0.719 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.513 -4.734 -2.515 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.634 -6.383 -1.605 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.509 -5.661 -2.703 1.00 0.00 N ATOM 0 H HIS A 460 -1.430 -2.215 -0.995 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.916 -3.831 1.363 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.655 -3.625 -1.230 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.715 -4.927 -0.058 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -1.178 -4.000 -3.233 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -3.337 -7.190 -1.456 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -3.062 -5.773 -3.553 1.00 0.00 H new ATOM 208 N GLU A 461 0.543 -1.106 1.092 1.00 0.00 N ATOM 209 CA GLU A 461 1.573 -0.213 1.610 1.00 0.00 C ATOM 210 C GLU A 461 1.334 0.097 3.085 1.00 0.00 C ATOM 211 O GLU A 461 2.268 0.113 3.887 1.00 0.00 O ATOM 212 CB GLU A 461 1.605 1.086 0.803 1.00 0.00 C ATOM 213 CG GLU A 461 1.972 0.887 -0.658 1.00 0.00 C ATOM 214 CD GLU A 461 0.764 0.602 -1.529 1.00 0.00 C ATOM 215 OE1 GLU A 461 0.358 -0.576 -1.615 1.00 0.00 O ATOM 216 OE2 GLU A 461 0.225 1.558 -2.125 1.00 0.00 O ATOM 0 H GLU A 461 -0.271 -0.631 0.703 1.00 0.00 H new ATOM 0 HA GLU A 461 2.535 -0.716 1.514 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.627 1.564 0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.321 1.769 1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 461 2.479 1.779 -1.026 1.00 0.00 H new ATOM 0 HG3 GLU A 461 2.679 0.062 -0.742 1.00 0.00 H new ATOM 223 N CYS A 462 0.076 0.343 3.435 1.00 0.00 N ATOM 224 CA CYS A 462 -0.288 0.654 4.812 1.00 0.00 C ATOM 225 C CYS A 462 -1.327 -0.334 5.336 1.00 0.00 C ATOM 226 O CYS A 462 -1.316 -0.697 6.511 1.00 0.00 O ATOM 227 CB CYS A 462 -0.831 2.081 4.908 1.00 0.00 C ATOM 228 SG CYS A 462 -2.225 2.424 3.786 1.00 0.00 S ATOM 0 H CYS A 462 -0.709 0.333 2.784 1.00 0.00 H new ATOM 0 HA CYS A 462 0.609 0.572 5.426 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.149 2.269 5.933 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.024 2.781 4.692 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.960 1.947 2.606 1.00 0.00 H new ATOM 233 N GLY A 463 -2.224 -0.765 4.454 1.00 0.00 N ATOM 234 CA GLY A 463 -3.257 -1.706 4.845 1.00 0.00 C ATOM 235 C GLY A 463 -4.636 -1.077 4.867 1.00 0.00 C ATOM 236 O GLY A 463 -5.541 -1.569 5.542 1.00 0.00 O ATOM 0 H GLY A 463 -2.253 -0.479 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.257 -2.549 4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.027 -2.104 5.833 1.00 0.00 H new ATOM 240 N LYS A 464 -4.799 0.014 4.127 1.00 0.00 N ATOM 241 CA LYS A 464 -6.077 0.712 4.063 1.00 0.00 C ATOM 242 C LYS A 464 -6.929 0.184 2.913 1.00 0.00 C ATOM 243 O LYS A 464 -6.465 0.087 1.777 1.00 0.00 O ATOM 244 CB LYS A 464 -5.852 2.217 3.895 1.00 0.00 C ATOM 245 CG LYS A 464 -5.629 2.949 5.207 1.00 0.00 C ATOM 246 CD LYS A 464 -5.325 4.420 4.980 1.00 0.00 C ATOM 247 CE LYS A 464 -5.703 5.260 6.191 1.00 0.00 C ATOM 248 NZ LYS A 464 -5.017 6.582 6.184 1.00 0.00 N ATOM 0 H LYS A 464 -4.061 0.434 3.562 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.608 0.532 4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -4.989 2.377 3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.715 2.651 3.389 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.515 2.852 5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.804 2.485 5.748 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -4.263 4.545 4.766 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -5.870 4.775 4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -6.782 5.411 6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -5.444 4.721 7.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -5.300 7.125 7.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -3.987 6.439 6.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -5.284 7.107 5.327 1.00 0.00 H new ATOM 262 N VAL A 465 -8.178 -0.155 3.215 1.00 0.00 N ATOM 263 CA VAL A 465 -9.096 -0.672 2.207 1.00 0.00 C ATOM 264 C VAL A 465 -9.982 0.437 1.651 1.00 0.00 C ATOM 265 O VAL A 465 -10.312 1.394 2.353 1.00 0.00 O ATOM 266 CB VAL A 465 -9.988 -1.789 2.779 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.822 -2.424 1.677 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.142 -2.835 3.489 1.00 0.00 C ATOM 0 H VAL A 465 -8.578 -0.081 4.150 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.485 -1.082 1.403 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.668 -1.349 3.508 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.446 -3.211 2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.456 -1.666 1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.162 -2.851 0.922 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.789 -3.617 3.887 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.436 -3.272 2.783 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.594 -2.366 4.306 1.00 0.00 H new ATOM 278 N PHE A 466 -10.365 0.303 0.386 1.00 0.00 N ATOM 279 CA PHE A 466 -11.214 1.294 -0.266 1.00 0.00 C ATOM 280 C PHE A 466 -12.395 0.625 -0.962 1.00 0.00 C ATOM 281 O PHE A 466 -12.566 -0.592 -0.887 1.00 0.00 O ATOM 282 CB PHE A 466 -10.402 2.104 -1.279 1.00 0.00 C ATOM 283 CG PHE A 466 -9.429 3.056 -0.644 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.822 4.336 -0.288 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.120 2.670 -0.402 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.928 5.213 0.295 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.221 3.543 0.182 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.627 4.816 0.532 1.00 0.00 C ATOM 0 H PHE A 466 -10.101 -0.482 -0.209 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.600 1.966 0.500 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.856 1.418 -1.927 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.086 2.666 -1.914 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.839 4.652 -0.468 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.798 1.675 -0.673 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.247 6.209 0.565 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.203 3.230 0.364 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.928 5.500 0.990 1.00 0.00 H new ATOM 298 N ARG A 467 -13.209 1.430 -1.638 1.00 0.00 N ATOM 299 CA ARG A 467 -14.376 0.918 -2.346 1.00 0.00 C ATOM 300 C ARG A 467 -13.986 0.381 -3.720 1.00 0.00 C ATOM 301 O ARG A 467 -14.212 -0.789 -4.028 1.00 0.00 O ATOM 302 CB ARG A 467 -15.431 2.015 -2.495 1.00 0.00 C ATOM 303 CG ARG A 467 -16.403 2.089 -1.329 1.00 0.00 C ATOM 304 CD ARG A 467 -15.810 2.854 -0.157 1.00 0.00 C ATOM 305 NE ARG A 467 -16.629 2.734 1.046 1.00 0.00 N ATOM 306 CZ ARG A 467 -16.322 3.307 2.205 1.00 0.00 C ATOM 307 NH1 ARG A 467 -15.220 4.036 2.316 1.00 0.00 N ATOM 308 NH2 ARG A 467 -17.118 3.151 3.255 1.00 0.00 N ATOM 0 H ARG A 467 -13.081 2.439 -1.710 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.794 0.099 -1.761 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -14.930 2.977 -2.601 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -15.992 1.845 -3.414 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -17.324 2.573 -1.652 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -16.668 1.081 -1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -14.807 2.481 0.049 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -15.710 3.906 -0.424 1.00 0.00 H new ATOM 0 HE ARG A 467 -17.484 2.180 0.994 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -14.606 4.158 1.511 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -14.986 4.475 3.207 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -17.966 2.591 3.173 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -16.881 3.591 4.144 1.00 0.00 H new ATOM 322 N ARG A 468 -13.399 1.246 -4.542 1.00 0.00 N ATOM 323 CA ARG A 468 -12.980 0.860 -5.884 1.00 0.00 C ATOM 324 C ARG A 468 -11.509 1.196 -6.111 1.00 0.00 C ATOM 325 O ARG A 468 -10.888 1.887 -5.305 1.00 0.00 O ATOM 326 CB ARG A 468 -13.843 1.563 -6.933 1.00 0.00 C ATOM 327 CG ARG A 468 -13.548 3.047 -7.069 1.00 0.00 C ATOM 328 CD ARG A 468 -14.787 3.826 -7.481 1.00 0.00 C ATOM 329 NE ARG A 468 -15.485 3.193 -8.597 1.00 0.00 N ATOM 330 CZ ARG A 468 -15.119 3.331 -9.867 1.00 0.00 C ATOM 331 NH1 ARG A 468 -14.068 4.076 -10.179 1.00 0.00 N ATOM 332 NH2 ARG A 468 -15.805 2.723 -10.826 1.00 0.00 N ATOM 0 H ARG A 468 -13.203 2.218 -4.302 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.108 -0.218 -5.982 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.691 1.081 -7.899 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -14.894 1.432 -6.674 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -13.173 3.433 -6.121 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -12.761 3.196 -7.808 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -15.463 3.908 -6.630 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -14.501 4.840 -7.760 1.00 0.00 H new ATOM 0 HE ARG A 468 -16.298 2.613 -8.390 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -13.539 4.545 -9.444 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -13.789 4.181 -11.154 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -16.614 2.149 -10.589 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -15.523 2.830 -11.801 1.00 0.00 H new ATOM 346 N ASN A 469 -10.958 0.702 -7.215 1.00 0.00 N ATOM 347 CA ASN A 469 -9.560 0.949 -7.549 1.00 0.00 C ATOM 348 C ASN A 469 -9.256 2.444 -7.547 1.00 0.00 C ATOM 349 O ASN A 469 -8.249 2.883 -6.991 1.00 0.00 O ATOM 350 CB ASN A 469 -9.227 0.351 -8.917 1.00 0.00 C ATOM 351 CG ASN A 469 -7.843 0.743 -9.397 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.682 1.713 -10.138 1.00 0.00 O ATOM 353 ND2 ASN A 469 -6.835 -0.013 -8.977 1.00 0.00 N ATOM 0 H ASN A 469 -11.458 0.128 -7.894 1.00 0.00 H new ATOM 0 HA ASN A 469 -8.941 0.470 -6.790 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -9.296 -0.735 -8.862 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -9.968 0.681 -9.645 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -5.881 0.201 -9.268 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.015 -0.808 -8.363 1.00 0.00 H new ATOM 360 N SER A 470 -10.135 3.222 -8.171 1.00 0.00 N ATOM 361 CA SER A 470 -9.960 4.667 -8.245 1.00 0.00 C ATOM 362 C SER A 470 -9.732 5.258 -6.857 1.00 0.00 C ATOM 363 O SER A 470 -8.767 5.989 -6.631 1.00 0.00 O ATOM 364 CB SER A 470 -11.183 5.318 -8.894 1.00 0.00 C ATOM 365 OG SER A 470 -11.372 4.844 -10.216 1.00 0.00 O ATOM 0 H SER A 470 -10.976 2.875 -8.633 1.00 0.00 H new ATOM 0 HA SER A 470 -9.081 4.871 -8.857 1.00 0.00 H new ATOM 0 HB2 SER A 470 -12.071 5.106 -8.298 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.059 6.401 -8.907 1.00 0.00 H new ATOM 0 HG SER A 470 -11.934 5.475 -10.713 1.00 0.00 H new ATOM 371 N HIS A 471 -10.628 4.936 -5.929 1.00 0.00 N ATOM 372 CA HIS A 471 -10.525 5.434 -4.562 1.00 0.00 C ATOM 373 C HIS A 471 -9.166 5.090 -3.959 1.00 0.00 C ATOM 374 O HIS A 471 -8.668 5.797 -3.082 1.00 0.00 O ATOM 375 CB HIS A 471 -11.642 4.848 -3.698 1.00 0.00 C ATOM 376 CG HIS A 471 -13.010 5.314 -4.090 1.00 0.00 C ATOM 377 ND1 HIS A 471 -14.101 5.237 -3.251 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.461 5.868 -5.240 1.00 0.00 C ATOM 379 CE1 HIS A 471 -15.164 5.721 -3.868 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.802 6.111 -5.077 1.00 0.00 N ATOM 0 H HIS A 471 -11.433 4.333 -6.099 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.627 6.519 -4.588 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.606 3.760 -3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -11.461 5.113 -2.656 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.875 6.079 -6.122 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -16.160 5.787 -3.454 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.419 6.525 -5.776 1.00 0.00 H new ATOM 388 N LEU A 472 -8.572 4.001 -4.434 1.00 0.00 N ATOM 389 CA LEU A 472 -7.271 3.562 -3.942 1.00 0.00 C ATOM 390 C LEU A 472 -6.142 4.281 -4.674 1.00 0.00 C ATOM 391 O LEU A 472 -5.076 4.521 -4.108 1.00 0.00 O ATOM 392 CB LEU A 472 -7.123 2.049 -4.111 1.00 0.00 C ATOM 393 CG LEU A 472 -5.764 1.461 -3.728 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.705 1.184 -2.234 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.492 0.190 -4.520 1.00 0.00 C ATOM 0 H LEU A 472 -8.971 3.405 -5.160 1.00 0.00 H new ATOM 0 HA LEU A 472 -7.208 3.810 -2.882 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.890 1.560 -3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.325 1.798 -5.152 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.991 2.190 -3.972 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.731 0.766 -1.980 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.855 2.114 -1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.486 0.473 -1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.521 -0.215 -4.235 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.269 -0.545 -4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.491 0.419 -5.586 1.00 0.00 H new ATOM 407 N ALA A 473 -6.385 4.623 -5.935 1.00 0.00 N ATOM 408 CA ALA A 473 -5.390 5.318 -6.743 1.00 0.00 C ATOM 409 C ALA A 473 -4.998 6.648 -6.107 1.00 0.00 C ATOM 410 O ALA A 473 -3.819 6.907 -5.865 1.00 0.00 O ATOM 411 CB ALA A 473 -5.917 5.540 -8.152 1.00 0.00 C ATOM 0 H ALA A 473 -7.262 4.430 -6.419 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.498 4.693 -6.794 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.164 6.060 -8.744 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.140 4.578 -8.613 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.825 6.142 -8.110 1.00 0.00 H new ATOM 417 N ARG A 474 -5.993 7.486 -5.839 1.00 0.00 N ATOM 418 CA ARG A 474 -5.751 8.790 -5.233 1.00 0.00 C ATOM 419 C ARG A 474 -4.987 8.646 -3.920 1.00 0.00 C ATOM 420 O ARG A 474 -4.263 9.553 -3.508 1.00 0.00 O ATOM 421 CB ARG A 474 -7.076 9.516 -4.988 1.00 0.00 C ATOM 422 CG ARG A 474 -7.670 10.139 -6.240 1.00 0.00 C ATOM 423 CD ARG A 474 -6.990 11.455 -6.584 1.00 0.00 C ATOM 424 NE ARG A 474 -7.476 12.010 -7.844 1.00 0.00 N ATOM 425 CZ ARG A 474 -7.242 13.257 -8.237 1.00 0.00 C ATOM 426 NH1 ARG A 474 -6.533 14.075 -7.472 1.00 0.00 N ATOM 427 NH2 ARG A 474 -7.718 13.688 -9.398 1.00 0.00 N ATOM 0 H ARG A 474 -6.974 7.286 -6.032 1.00 0.00 H new ATOM 0 HA ARG A 474 -5.145 9.377 -5.923 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.794 8.812 -4.567 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.921 10.296 -4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -7.568 9.446 -7.076 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.737 10.307 -6.093 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -7.162 12.172 -5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.913 11.301 -6.648 1.00 0.00 H new ATOM 0 HE ARG A 474 -8.025 11.407 -8.456 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -6.165 13.747 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -6.355 15.032 -7.777 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -8.264 13.062 -9.989 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -7.538 14.646 -9.699 1.00 0.00 H new ATOM 441 N HIS A 475 -5.154 7.500 -3.267 1.00 0.00 N ATOM 442 CA HIS A 475 -4.480 7.237 -2.000 1.00 0.00 C ATOM 443 C HIS A 475 -3.024 6.845 -2.231 1.00 0.00 C ATOM 444 O HIS A 475 -2.144 7.206 -1.450 1.00 0.00 O ATOM 445 CB HIS A 475 -5.203 6.129 -1.234 1.00 0.00 C ATOM 446 CG HIS A 475 -4.472 5.674 -0.009 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.295 6.471 1.102 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.874 4.494 0.278 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.617 5.802 2.018 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.350 4.599 1.542 1.00 0.00 N ATOM 0 H HIS A 475 -5.750 6.739 -3.594 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.502 8.152 -1.408 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.193 6.484 -0.946 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.350 5.276 -1.897 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.819 3.630 -0.368 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.330 6.175 2.990 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.838 3.867 2.034 1.00 0.00 H new ATOM 458 N GLN A 476 -2.778 6.105 -3.307 1.00 0.00 N ATOM 459 CA GLN A 476 -1.429 5.664 -3.639 1.00 0.00 C ATOM 460 C GLN A 476 -0.479 6.852 -3.747 1.00 0.00 C ATOM 461 O GLN A 476 0.729 6.714 -3.549 1.00 0.00 O ATOM 462 CB GLN A 476 -1.435 4.879 -4.952 1.00 0.00 C ATOM 463 CG GLN A 476 -1.657 3.387 -4.768 1.00 0.00 C ATOM 464 CD GLN A 476 -1.349 2.592 -6.022 1.00 0.00 C ATOM 465 OE1 GLN A 476 -1.902 2.856 -7.090 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.463 1.611 -5.898 1.00 0.00 N ATOM 0 H GLN A 476 -3.496 5.798 -3.964 1.00 0.00 H new ATOM 0 HA GLN A 476 -1.079 5.014 -2.837 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -2.216 5.277 -5.600 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.486 5.036 -5.464 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.030 3.028 -3.952 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.692 3.211 -4.476 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -0.029 1.427 -4.993 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -0.216 1.041 -6.707 1.00 0.00 H new ATOM 475 N LEU A 477 -1.031 8.018 -4.063 1.00 0.00 N ATOM 476 CA LEU A 477 -0.232 9.231 -4.198 1.00 0.00 C ATOM 477 C LEU A 477 0.585 9.488 -2.936 1.00 0.00 C ATOM 478 O LEU A 477 1.689 10.030 -2.999 1.00 0.00 O ATOM 479 CB LEU A 477 -1.136 10.431 -4.487 1.00 0.00 C ATOM 480 CG LEU A 477 -2.105 10.274 -5.659 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.972 11.515 -5.806 1.00 0.00 C ATOM 482 CD2 LEU A 477 -1.344 9.997 -6.947 1.00 0.00 C ATOM 0 H LEU A 477 -2.029 8.149 -4.231 1.00 0.00 H new ATOM 0 HA LEU A 477 0.456 9.093 -5.032 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.715 10.649 -3.590 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.504 11.299 -4.677 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.756 9.424 -5.455 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.655 11.384 -6.645 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.546 11.669 -4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -2.338 12.383 -5.986 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -2.050 9.888 -7.770 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.668 10.826 -7.156 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.768 9.078 -6.839 1.00 0.00 H new ATOM 494 N ILE A 478 0.037 9.094 -1.791 1.00 0.00 N ATOM 495 CA ILE A 478 0.716 9.279 -0.515 1.00 0.00 C ATOM 496 C ILE A 478 1.953 8.392 -0.418 1.00 0.00 C ATOM 497 O ILE A 478 2.905 8.712 0.295 1.00 0.00 O ATOM 498 CB ILE A 478 -0.218 8.970 0.670 1.00 0.00 C ATOM 499 CG1 ILE A 478 0.327 9.598 1.954 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.381 7.467 0.838 1.00 0.00 C ATOM 501 CD1 ILE A 478 -0.721 9.781 3.029 1.00 0.00 C ATOM 0 H ILE A 478 -0.876 8.644 -1.721 1.00 0.00 H new ATOM 0 HA ILE A 478 1.017 10.326 -0.466 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.197 9.401 0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 478 1.129 8.971 2.343 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.766 10.567 1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.044 7.265 1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.809 7.044 -0.071 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.593 7.014 1.026 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.264 10.231 3.910 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.513 10.432 2.658 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.143 8.812 3.294 1.00 0.00 H new