USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 187 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 415 CYS SG : rot -148:sc= -2.29 USER MOD Set 1.2: A 418 CYS SG : rot -99:sc= 0.47 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.361 K(o=-4.6,f=-9.2) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -2.43! C(o=-4.6!,f=-11!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0.373 X(o=0.37,f=0) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -2.09! C(o=-2.1!,f=-3!) USER MOD Single : A 429 ASN :FLIP amide:sc=-0.00747 F(o=-0.97,f=-0.0075) USER MOD Single : A 433 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00197) USER MOD Single : A 434 GLN : amide:sc= -1.17 K(o=-1.2,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.885 1.225 -11.609 1.00 0.00 N ATOM 123 CA PRO A 412 7.350 2.259 -12.500 1.00 0.00 C ATOM 124 C PRO A 412 5.906 2.618 -12.169 1.00 0.00 C ATOM 125 O PRO A 412 5.559 3.793 -12.050 1.00 0.00 O ATOM 126 CB PRO A 412 7.438 1.614 -13.885 1.00 0.00 C ATOM 127 CG PRO A 412 7.398 0.148 -13.624 1.00 0.00 C ATOM 128 CD PRO A 412 8.091 -0.057 -12.305 1.00 0.00 C ATOM 0 HA PRO A 412 7.901 3.195 -12.416 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.609 1.926 -14.520 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.357 1.900 -14.397 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.370 -0.214 -13.585 1.00 0.00 H new ATOM 0 HG3 PRO A 412 7.900 -0.404 -14.419 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.660 -0.890 -11.750 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.150 -0.277 -12.437 1.00 0.00 H new ATOM 136 N TYR A 413 5.067 1.599 -12.022 1.00 0.00 N ATOM 137 CA TYR A 413 3.658 1.807 -11.708 1.00 0.00 C ATOM 138 C TYR A 413 3.500 2.565 -10.393 1.00 0.00 C ATOM 139 O TYR A 413 3.492 1.967 -9.316 1.00 0.00 O ATOM 140 CB TYR A 413 2.928 0.466 -11.627 1.00 0.00 C ATOM 141 CG TYR A 413 2.845 -0.260 -12.951 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.514 0.219 -14.070 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.099 -1.424 -13.082 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.441 -0.440 -15.282 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.021 -2.091 -14.289 1.00 0.00 C ATOM 146 CZ TYR A 413 2.693 -1.595 -15.387 1.00 0.00 C ATOM 147 OH TYR A 413 2.618 -2.255 -16.592 1.00 0.00 O ATOM 0 H TYR A 413 5.338 0.620 -12.115 1.00 0.00 H new ATOM 0 HA TYR A 413 3.218 2.404 -12.507 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.437 -0.172 -10.904 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.919 0.633 -11.250 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.101 1.122 -13.991 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.570 -1.815 -12.225 1.00 0.00 H new ATOM 0 HE1 TYR A 413 3.966 -0.053 -16.143 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.437 -2.996 -14.373 1.00 0.00 H new ATOM 0 HH TYR A 413 2.053 -3.050 -16.495 1.00 0.00 H new ATOM 157 N ILE A 414 3.375 3.884 -10.489 1.00 0.00 N ATOM 158 CA ILE A 414 3.216 4.724 -9.309 1.00 0.00 C ATOM 159 C ILE A 414 1.777 5.210 -9.171 1.00 0.00 C ATOM 160 O ILE A 414 1.229 5.832 -10.082 1.00 0.00 O ATOM 161 CB ILE A 414 4.155 5.944 -9.355 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.616 5.490 -9.350 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.879 6.870 -8.180 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.902 4.384 -8.358 1.00 0.00 C ATOM 0 H ILE A 414 3.381 4.394 -11.372 1.00 0.00 H new ATOM 0 HA ILE A 414 3.475 4.109 -8.447 1.00 0.00 H new ATOM 0 HB ILE A 414 3.967 6.494 -10.277 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.885 5.149 -10.350 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.253 6.345 -9.122 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.551 7.727 -8.227 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.846 7.215 -8.224 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.042 6.332 -7.246 1.00 0.00 H new ATOM 0 HD11 ILE A 414 6.956 4.113 -8.409 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.664 4.728 -7.351 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.291 3.513 -8.598 1.00 0.00 H new ATOM 176 N CYS A 415 1.170 4.925 -8.024 1.00 0.00 N ATOM 177 CA CYS A 415 -0.205 5.333 -7.763 1.00 0.00 C ATOM 178 C CYS A 415 -0.394 6.820 -8.048 1.00 0.00 C ATOM 179 O CYS A 415 0.353 7.658 -7.545 1.00 0.00 O ATOM 180 CB CYS A 415 -0.584 5.028 -6.313 1.00 0.00 C ATOM 181 SG CYS A 415 -2.374 5.097 -5.981 1.00 0.00 S ATOM 0 H CYS A 415 1.609 4.412 -7.259 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.858 4.767 -8.428 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.215 4.036 -6.054 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.077 5.737 -5.659 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.574 5.500 -4.761 1.00 0.00 H new ATOM 186 N GLN A 416 -1.398 7.139 -8.859 1.00 0.00 N ATOM 187 CA GLN A 416 -1.685 8.525 -9.211 1.00 0.00 C ATOM 188 C GLN A 416 -2.637 9.157 -8.201 1.00 0.00 C ATOM 189 O GLN A 416 -3.274 10.171 -8.485 1.00 0.00 O ATOM 190 CB GLN A 416 -2.287 8.602 -10.615 1.00 0.00 C ATOM 191 CG GLN A 416 -1.447 7.910 -11.676 1.00 0.00 C ATOM 192 CD GLN A 416 -0.278 8.757 -12.139 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.442 9.677 -12.941 1.00 0.00 O ATOM 194 NE2 GLN A 416 0.912 8.451 -11.634 1.00 0.00 N ATOM 0 H GLN A 416 -2.026 6.457 -9.284 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.747 9.080 -9.195 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.280 8.154 -10.600 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.414 9.649 -10.890 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -1.072 6.966 -11.279 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -2.077 7.668 -12.532 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.002 7.680 -10.972 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.735 8.987 -11.908 1.00 0.00 H new ATOM 203 N SER A 417 -2.728 8.551 -7.021 1.00 0.00 N ATOM 204 CA SER A 417 -3.606 9.053 -5.970 1.00 0.00 C ATOM 205 C SER A 417 -2.796 9.535 -4.770 1.00 0.00 C ATOM 206 O SER A 417 -3.047 10.612 -4.229 1.00 0.00 O ATOM 207 CB SER A 417 -4.587 7.964 -5.533 1.00 0.00 C ATOM 208 OG SER A 417 -5.775 8.008 -6.305 1.00 0.00 O ATOM 0 H SER A 417 -2.205 7.712 -6.769 1.00 0.00 H new ATOM 0 HA SER A 417 -4.167 9.897 -6.371 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.118 6.985 -5.636 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.830 8.091 -4.478 1.00 0.00 H new ATOM 0 HG SER A 417 -6.385 7.301 -6.007 1.00 0.00 H new ATOM 214 N CYS A 418 -1.822 8.729 -4.359 1.00 0.00 N ATOM 215 CA CYS A 418 -0.974 9.071 -3.224 1.00 0.00 C ATOM 216 C CYS A 418 0.486 9.188 -3.651 1.00 0.00 C ATOM 217 O CYS A 418 1.159 10.169 -3.336 1.00 0.00 O ATOM 218 CB CYS A 418 -1.112 8.017 -2.123 1.00 0.00 C ATOM 219 SG CYS A 418 -0.820 6.310 -2.687 1.00 0.00 S ATOM 0 H CYS A 418 -1.601 7.834 -4.796 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.299 10.037 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.409 8.249 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.113 8.081 -1.697 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.960 5.722 -2.898 1.00 0.00 H new ATOM 224 N GLY A 419 0.969 8.181 -4.372 1.00 0.00 N ATOM 225 CA GLY A 419 2.345 8.190 -4.831 1.00 0.00 C ATOM 226 C GLY A 419 3.023 6.845 -4.661 1.00 0.00 C ATOM 227 O GLY A 419 4.201 6.689 -4.982 1.00 0.00 O ATOM 0 H GLY A 419 0.431 7.359 -4.646 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.372 8.476 -5.882 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.903 8.947 -4.280 1.00 0.00 H new ATOM 231 N LYS A 420 2.277 5.869 -4.154 1.00 0.00 N ATOM 232 CA LYS A 420 2.812 4.529 -3.941 1.00 0.00 C ATOM 233 C LYS A 420 3.399 3.966 -5.231 1.00 0.00 C ATOM 234 O LYS A 420 3.279 4.572 -6.295 1.00 0.00 O ATOM 235 CB LYS A 420 1.716 3.598 -3.417 1.00 0.00 C ATOM 236 CG LYS A 420 1.615 3.569 -1.902 1.00 0.00 C ATOM 237 CD LYS A 420 1.056 2.246 -1.405 1.00 0.00 C ATOM 238 CE LYS A 420 0.893 2.242 0.107 1.00 0.00 C ATOM 239 NZ LYS A 420 0.701 0.865 0.640 1.00 0.00 N ATOM 0 H LYS A 420 1.300 5.981 -3.883 1.00 0.00 H new ATOM 0 HA LYS A 420 3.608 4.596 -3.200 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.757 3.911 -3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.905 2.588 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.601 3.734 -1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.976 4.385 -1.563 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.091 2.057 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.720 1.435 -1.702 1.00 0.00 H new ATOM 0 HE2 LYS A 420 1.773 2.691 0.568 1.00 0.00 H new ATOM 0 HE3 LYS A 420 0.038 2.860 0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 0.594 0.905 1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 -0.153 0.446 0.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.528 0.281 0.400 1.00 0.00 H new ATOM 253 N GLY A 421 4.032 2.801 -5.129 1.00 0.00 N ATOM 254 CA GLY A 421 4.626 2.175 -6.296 1.00 0.00 C ATOM 255 C GLY A 421 4.475 0.667 -6.285 1.00 0.00 C ATOM 256 O GLY A 421 4.506 0.040 -5.226 1.00 0.00 O ATOM 0 H GLY A 421 4.144 2.280 -4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.161 2.577 -7.196 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.685 2.431 -6.342 1.00 0.00 H new ATOM 260 N PHE A 422 4.308 0.083 -7.467 1.00 0.00 N ATOM 261 CA PHE A 422 4.148 -1.362 -7.590 1.00 0.00 C ATOM 262 C PHE A 422 4.886 -1.888 -8.817 1.00 0.00 C ATOM 263 O PHE A 422 5.323 -1.116 -9.671 1.00 0.00 O ATOM 264 CB PHE A 422 2.665 -1.726 -7.677 1.00 0.00 C ATOM 265 CG PHE A 422 1.872 -1.301 -6.474 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.599 0.039 -6.246 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.398 -2.240 -5.572 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.870 0.433 -5.140 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.668 -1.851 -4.465 1.00 0.00 C ATOM 270 CZ PHE A 422 0.403 -0.513 -4.249 1.00 0.00 C ATOM 0 H PHE A 422 4.280 0.587 -8.353 1.00 0.00 H new ATOM 0 HA PHE A 422 4.577 -1.827 -6.703 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.237 -1.263 -8.566 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.571 -2.805 -7.802 1.00 0.00 H new ATOM 0 HD1 PHE A 422 1.960 0.783 -6.940 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.601 -3.288 -5.736 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.666 1.480 -4.973 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.305 -2.593 -3.769 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.168 -0.207 -3.385 1.00 0.00 H new ATOM 280 N SER A 423 5.021 -3.208 -8.898 1.00 0.00 N ATOM 281 CA SER A 423 5.709 -3.839 -10.019 1.00 0.00 C ATOM 282 C SER A 423 4.709 -4.347 -11.054 1.00 0.00 C ATOM 283 O SER A 423 4.983 -4.337 -12.254 1.00 0.00 O ATOM 284 CB SER A 423 6.580 -4.995 -9.524 1.00 0.00 C ATOM 285 OG SER A 423 7.613 -4.528 -8.675 1.00 0.00 O ATOM 0 H SER A 423 4.663 -3.861 -8.201 1.00 0.00 H new ATOM 0 HA SER A 423 6.345 -3.090 -10.491 1.00 0.00 H new ATOM 0 HB2 SER A 423 5.963 -5.716 -8.988 1.00 0.00 H new ATOM 0 HB3 SER A 423 7.014 -5.518 -10.376 1.00 0.00 H new ATOM 0 HG SER A 423 8.154 -5.286 -8.371 1.00 0.00 H new ATOM 291 N ARG A 424 3.550 -4.790 -10.580 1.00 0.00 N ATOM 292 CA ARG A 424 2.509 -5.303 -11.463 1.00 0.00 C ATOM 293 C ARG A 424 1.317 -4.352 -11.507 1.00 0.00 C ATOM 294 O ARG A 424 1.073 -3.579 -10.581 1.00 0.00 O ATOM 295 CB ARG A 424 2.054 -6.688 -10.999 1.00 0.00 C ATOM 296 CG ARG A 424 3.105 -7.769 -11.188 1.00 0.00 C ATOM 297 CD ARG A 424 2.473 -9.147 -11.301 1.00 0.00 C ATOM 298 NE ARG A 424 2.066 -9.451 -12.671 1.00 0.00 N ATOM 299 CZ ARG A 424 1.248 -10.449 -12.990 1.00 0.00 C ATOM 300 NH1 ARG A 424 0.753 -11.233 -12.043 1.00 0.00 N ATOM 301 NH2 ARG A 424 0.924 -10.662 -14.259 1.00 0.00 N ATOM 0 H ARG A 424 3.308 -4.804 -9.589 1.00 0.00 H new ATOM 0 HA ARG A 424 2.925 -5.383 -12.467 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.782 -6.638 -9.945 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.154 -6.968 -11.547 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.686 -7.560 -12.086 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.799 -7.754 -10.348 1.00 0.00 H new ATOM 0 HD2 ARG A 424 3.182 -9.900 -10.958 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.605 -9.203 -10.644 1.00 0.00 H new ATOM 0 HE ARG A 424 2.429 -8.866 -13.423 1.00 0.00 H new ATOM 0 HH11 ARG A 424 0.999 -11.071 -11.067 1.00 0.00 H new ATOM 0 HH12 ARG A 424 0.126 -11.998 -12.291 1.00 0.00 H new ATOM 0 HH21 ARG A 424 1.303 -10.060 -14.990 1.00 0.00 H new ATOM 0 HH22 ARG A 424 0.296 -11.428 -14.503 1.00 0.00 H new ATOM 315 N PRO A 425 0.555 -4.409 -12.610 1.00 0.00 N ATOM 316 CA PRO A 425 -0.624 -3.560 -12.802 1.00 0.00 C ATOM 317 C PRO A 425 -1.771 -3.942 -11.872 1.00 0.00 C ATOM 318 O PRO A 425 -2.495 -3.078 -11.377 1.00 0.00 O ATOM 319 CB PRO A 425 -1.011 -3.816 -14.261 1.00 0.00 C ATOM 320 CG PRO A 425 -0.473 -5.171 -14.564 1.00 0.00 C ATOM 321 CD PRO A 425 0.787 -5.307 -13.754 1.00 0.00 C ATOM 0 HA PRO A 425 -0.414 -2.514 -12.579 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -2.092 -3.780 -14.396 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.582 -3.063 -14.922 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -1.193 -5.945 -14.299 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.266 -5.280 -15.629 1.00 0.00 H new ATOM 0 HD2 PRO A 425 0.948 -6.336 -13.431 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.666 -5.011 -14.326 1.00 0.00 H new ATOM 329 N ASP A 426 -1.930 -5.240 -11.639 1.00 0.00 N ATOM 330 CA ASP A 426 -2.989 -5.736 -10.767 1.00 0.00 C ATOM 331 C ASP A 426 -2.682 -5.419 -9.307 1.00 0.00 C ATOM 332 O ASP A 426 -3.586 -5.139 -8.518 1.00 0.00 O ATOM 333 CB ASP A 426 -3.163 -7.245 -10.949 1.00 0.00 C ATOM 334 CG ASP A 426 -3.302 -7.640 -12.406 1.00 0.00 C ATOM 335 OD1 ASP A 426 -2.265 -7.892 -13.054 1.00 0.00 O ATOM 336 OD2 ASP A 426 -4.448 -7.699 -12.897 1.00 0.00 O ATOM 0 H ASP A 426 -1.339 -5.968 -12.041 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.918 -5.235 -11.041 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.306 -7.761 -10.516 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -4.045 -7.575 -10.400 1.00 0.00 H new ATOM 341 N HIS A 427 -1.402 -5.467 -8.952 1.00 0.00 N ATOM 342 CA HIS A 427 -0.976 -5.185 -7.586 1.00 0.00 C ATOM 343 C HIS A 427 -1.357 -3.764 -7.180 1.00 0.00 C ATOM 344 O HIS A 427 -1.991 -3.552 -6.145 1.00 0.00 O ATOM 345 CB HIS A 427 0.534 -5.379 -7.449 1.00 0.00 C ATOM 346 CG HIS A 427 0.962 -6.813 -7.516 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.262 -7.199 -7.765 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.254 -7.956 -7.364 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.335 -8.518 -7.764 1.00 0.00 C ATOM 350 NE2 HIS A 427 1.130 -9.002 -7.523 1.00 0.00 N ATOM 0 H HIS A 427 -0.642 -5.699 -9.591 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.486 -5.883 -6.922 1.00 0.00 H new ATOM 0 HB2 HIS A 427 1.037 -4.821 -8.239 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.862 -4.954 -6.500 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -0.803 -8.032 -7.156 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.228 -9.101 -7.932 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.889 -9.991 -7.464 1.00 0.00 H new ATOM 358 N LEU A 428 -0.966 -2.795 -8.000 1.00 0.00 N ATOM 359 CA LEU A 428 -1.266 -1.394 -7.726 1.00 0.00 C ATOM 360 C LEU A 428 -2.772 -1.153 -7.709 1.00 0.00 C ATOM 361 O LEU A 428 -3.295 -0.493 -6.812 1.00 0.00 O ATOM 362 CB LEU A 428 -0.606 -0.497 -8.775 1.00 0.00 C ATOM 363 CG LEU A 428 -1.214 0.896 -8.945 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.100 1.690 -7.653 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.539 1.636 -10.090 1.00 0.00 C ATOM 0 H LEU A 428 -0.441 -2.953 -8.860 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.866 -1.147 -6.742 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.447 -0.383 -8.516 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.644 -1.008 -9.737 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.271 0.783 -9.185 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.538 2.678 -7.793 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.631 1.168 -6.857 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.050 1.794 -7.381 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.984 2.625 -10.197 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.526 1.738 -9.880 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.674 1.076 -11.015 1.00 0.00 H new ATOM 377 N ASN A 429 -3.464 -1.693 -8.707 1.00 0.00 N ATOM 378 CA ASN A 429 -4.911 -1.538 -8.806 1.00 0.00 C ATOM 379 C ASN A 429 -5.586 -1.874 -7.480 1.00 0.00 C ATOM 380 O ASN A 429 -6.353 -1.076 -6.942 1.00 0.00 O ATOM 381 CB ASN A 429 -5.466 -2.434 -9.915 1.00 0.00 C ATOM 382 CG ASN A 429 -5.430 -1.761 -11.274 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.489 -0.842 -11.454 1.00 0.00 O flip ATOM 384 ND2 ASN A 429 -6.239 -2.065 -12.151 1.00 0.00 N flip ATOM 0 H ASN A 429 -3.046 -2.242 -9.459 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.124 -0.497 -9.048 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -4.889 -3.358 -9.955 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.493 -2.709 -9.676 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -6.946 -2.778 -11.968 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -6.203 -1.604 -13.060 1.00 0.00 H new ATOM 391 N GLY A 430 -5.294 -3.061 -6.957 1.00 0.00 N ATOM 392 CA GLY A 430 -5.880 -3.482 -5.698 1.00 0.00 C ATOM 393 C GLY A 430 -5.776 -2.416 -4.625 1.00 0.00 C ATOM 394 O GLY A 430 -6.711 -2.210 -3.851 1.00 0.00 O ATOM 0 H GLY A 430 -4.662 -3.739 -7.383 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -6.929 -3.734 -5.855 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.382 -4.389 -5.354 1.00 0.00 H new ATOM 398 N HIS A 431 -4.633 -1.738 -4.576 1.00 0.00 N ATOM 399 CA HIS A 431 -4.410 -0.688 -3.588 1.00 0.00 C ATOM 400 C HIS A 431 -5.337 0.497 -3.836 1.00 0.00 C ATOM 401 O HIS A 431 -5.903 1.061 -2.899 1.00 0.00 O ATOM 402 CB HIS A 431 -2.952 -0.227 -3.625 1.00 0.00 C ATOM 403 CG HIS A 431 -2.760 1.186 -3.169 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.625 1.538 -1.842 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.678 2.340 -3.872 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.470 2.847 -1.750 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.499 3.357 -2.967 1.00 0.00 N ATOM 0 H HIS A 431 -3.848 -1.897 -5.208 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.630 -1.097 -2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.354 -0.887 -2.997 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.574 -0.327 -4.642 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.642 0.889 -1.055 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.742 2.442 -4.945 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.341 3.405 -0.834 1.00 0.00 H new ATOM 415 N ILE A 432 -5.487 0.871 -5.102 1.00 0.00 N ATOM 416 CA ILE A 432 -6.345 1.989 -5.472 1.00 0.00 C ATOM 417 C ILE A 432 -7.818 1.624 -5.323 1.00 0.00 C ATOM 418 O ILE A 432 -8.681 2.498 -5.236 1.00 0.00 O ATOM 419 CB ILE A 432 -6.085 2.444 -6.920 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.581 2.531 -7.188 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.754 3.785 -7.183 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.242 2.944 -8.603 1.00 0.00 C ATOM 0 H ILE A 432 -5.025 0.416 -5.889 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.105 2.808 -4.794 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.514 1.707 -7.599 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.137 3.245 -6.494 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.127 1.562 -6.982 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.561 4.093 -8.211 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.829 3.692 -7.028 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.352 4.532 -6.499 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.159 2.985 -8.721 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.656 2.218 -9.303 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.666 3.927 -8.807 1.00 0.00 H new ATOM 434 N LYS A 433 -8.100 0.326 -5.292 1.00 0.00 N ATOM 435 CA LYS A 433 -9.468 -0.157 -5.150 1.00 0.00 C ATOM 436 C LYS A 433 -9.695 -0.749 -3.762 1.00 0.00 C ATOM 437 O LYS A 433 -10.780 -1.246 -3.460 1.00 0.00 O ATOM 438 CB LYS A 433 -9.774 -1.208 -6.220 1.00 0.00 C ATOM 439 CG LYS A 433 -11.030 -2.014 -5.940 1.00 0.00 C ATOM 440 CD LYS A 433 -11.463 -2.814 -7.157 1.00 0.00 C ATOM 441 CE LYS A 433 -12.804 -3.494 -6.929 1.00 0.00 C ATOM 442 NZ LYS A 433 -12.704 -4.599 -5.936 1.00 0.00 N ATOM 0 H LYS A 433 -7.398 -0.411 -5.363 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.141 0.691 -5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.878 -0.712 -7.185 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -8.926 -1.889 -6.302 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.850 -2.690 -5.104 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.835 -1.343 -5.640 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.531 -2.154 -8.022 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.708 -3.565 -7.388 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.530 -2.758 -6.582 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.177 -3.888 -7.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -13.635 -5.048 -5.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -12.018 -5.305 -6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -12.389 -4.217 -5.022 1.00 0.00 H new ATOM 456 N GLN A 434 -8.665 -0.691 -2.924 1.00 0.00 N ATOM 457 CA GLN A 434 -8.754 -1.221 -1.568 1.00 0.00 C ATOM 458 C GLN A 434 -8.480 -0.130 -0.538 1.00 0.00 C ATOM 459 O GLN A 434 -8.935 -0.211 0.603 1.00 0.00 O ATOM 460 CB GLN A 434 -7.766 -2.374 -1.383 1.00 0.00 C ATOM 461 CG GLN A 434 -7.795 -2.983 0.009 1.00 0.00 C ATOM 462 CD GLN A 434 -9.102 -3.689 0.310 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.095 -3.511 -0.397 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.110 -4.498 1.363 1.00 0.00 N ATOM 0 H GLN A 434 -7.760 -0.283 -3.159 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.767 -1.592 -1.416 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -7.986 -3.151 -2.115 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.758 -2.015 -1.592 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -6.973 -3.691 0.109 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.632 -2.199 0.748 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.265 -4.616 1.922 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -9.961 -5.001 1.613 1.00 0.00 H new ATOM 473 N VAL A 435 -7.733 0.890 -0.948 1.00 0.00 N ATOM 474 CA VAL A 435 -7.399 1.998 -0.062 1.00 0.00 C ATOM 475 C VAL A 435 -7.993 3.307 -0.570 1.00 0.00 C ATOM 476 O VAL A 435 -8.512 4.109 0.208 1.00 0.00 O ATOM 477 CB VAL A 435 -5.875 2.161 0.083 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.547 3.200 1.145 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.225 0.825 0.414 1.00 0.00 C ATOM 0 H VAL A 435 -7.348 0.972 -1.889 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.826 1.763 0.913 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.473 2.509 -0.868 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.465 3.301 1.233 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.979 4.159 0.861 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.961 2.885 2.103 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.148 0.959 0.513 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.631 0.445 1.352 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.430 0.113 -0.385 1.00 0.00 H new ATOM 489 N HIS A 436 -7.914 3.517 -1.880 1.00 0.00 N ATOM 490 CA HIS A 436 -8.446 4.729 -2.493 1.00 0.00 C ATOM 491 C HIS A 436 -9.909 4.545 -2.882 1.00 0.00 C ATOM 492 O HIS A 436 -10.670 5.511 -2.957 1.00 0.00 O ATOM 493 CB HIS A 436 -7.622 5.106 -3.725 1.00 0.00 C ATOM 494 CG HIS A 436 -6.247 5.600 -3.398 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.012 6.691 -2.587 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.029 5.145 -3.776 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.709 6.886 -2.482 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.091 5.961 -3.193 1.00 0.00 N ATOM 0 H HIS A 436 -7.487 2.864 -2.537 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.382 5.534 -1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.541 4.237 -4.378 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.152 5.876 -4.285 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.731 7.258 -2.139 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.832 4.298 -4.417 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.231 7.669 -1.912 1.00 0.00 H new