USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 40:sc= 0.451 USER MOD Set 1.2: A 417 SER OG : rot -151:sc= 0.0702 USER MOD Set 1.3: A 418 CYS SG : rot -44:sc= -0.0785 USER MOD Set 1.4: A 431 HIS : no HD1:sc= -0.233 K(o=-2.3,f=-4.8) USER MOD Set 1.5: A 436 HIS : no HD1:sc= -2.49! C(o=-2.3!,f=-7!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0 X(o=0,f=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= -4.68! C(o=-4.7!,f=-5.3!) USER MOD Single : A 429 ASN : amide:sc= -3.63! C(o=-3.6!,f=-6.1!) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.228 K(o=-0.23,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 8.057 1.024 -11.218 1.00 0.00 N ATOM 123 CA PRO A 412 7.634 2.042 -12.184 1.00 0.00 C ATOM 124 C PRO A 412 6.176 2.448 -11.997 1.00 0.00 C ATOM 125 O PRO A 412 5.850 3.635 -11.974 1.00 0.00 O ATOM 126 CB PRO A 412 7.827 1.350 -13.536 1.00 0.00 C ATOM 127 CG PRO A 412 7.723 -0.105 -13.235 1.00 0.00 C ATOM 128 CD PRO A 412 8.289 -0.284 -11.854 1.00 0.00 C ATOM 0 HA PRO A 412 8.202 2.966 -12.078 1.00 0.00 H new ATOM 0 HB2 PRO A 412 7.067 1.661 -14.252 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.795 1.596 -13.972 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.686 -0.439 -13.278 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.279 -0.695 -13.964 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.787 -1.088 -11.315 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.350 -0.534 -11.884 1.00 0.00 H new ATOM 136 N TYR A 413 5.303 1.455 -11.862 1.00 0.00 N ATOM 137 CA TYR A 413 3.879 1.709 -11.679 1.00 0.00 C ATOM 138 C TYR A 413 3.624 2.471 -10.382 1.00 0.00 C ATOM 139 O TYR A 413 3.509 1.875 -9.311 1.00 0.00 O ATOM 140 CB TYR A 413 3.102 0.392 -11.671 1.00 0.00 C ATOM 141 CG TYR A 413 3.142 -0.343 -12.992 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.932 0.113 -14.040 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.391 -1.495 -13.191 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.972 -0.555 -15.248 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.426 -2.171 -14.396 1.00 0.00 C ATOM 146 CZ TYR A 413 3.217 -1.696 -15.421 1.00 0.00 C ATOM 147 OH TYR A 413 3.254 -2.366 -16.623 1.00 0.00 O ATOM 0 H TYR A 413 5.557 0.467 -11.876 1.00 0.00 H new ATOM 0 HA TYR A 413 3.535 2.321 -12.513 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.507 -0.255 -10.893 1.00 0.00 H new ATOM 0 HB3 TYR A 413 2.064 0.594 -11.409 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.525 1.006 -13.908 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.769 -1.868 -12.391 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.591 -0.186 -16.053 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.837 -3.066 -14.534 1.00 0.00 H new ATOM 0 HH TYR A 413 2.666 -3.149 -16.579 1.00 0.00 H new ATOM 157 N ILE A 414 3.537 3.793 -10.488 1.00 0.00 N ATOM 158 CA ILE A 414 3.294 4.637 -9.324 1.00 0.00 C ATOM 159 C ILE A 414 1.844 5.107 -9.279 1.00 0.00 C ATOM 160 O ILE A 414 1.296 5.562 -10.283 1.00 0.00 O ATOM 161 CB ILE A 414 4.221 5.867 -9.318 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.687 5.429 -9.301 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.914 6.756 -8.122 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.995 4.394 -8.242 1.00 0.00 C ATOM 0 H ILE A 414 3.631 4.302 -11.367 1.00 0.00 H new ATOM 0 HA ILE A 414 3.504 4.029 -8.444 1.00 0.00 H new ATOM 0 HB ILE A 414 4.044 6.441 -10.228 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.949 5.026 -10.279 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.317 6.303 -9.138 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.577 7.621 -8.132 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.879 7.092 -8.175 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.066 6.193 -7.201 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.052 4.130 -8.288 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.765 4.801 -7.257 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.391 3.504 -8.417 1.00 0.00 H new ATOM 176 N CYS A 415 1.228 4.994 -8.107 1.00 0.00 N ATOM 177 CA CYS A 415 -0.158 5.408 -7.929 1.00 0.00 C ATOM 178 C CYS A 415 -0.339 6.878 -8.299 1.00 0.00 C ATOM 179 O CYS A 415 0.390 7.743 -7.816 1.00 0.00 O ATOM 180 CB CYS A 415 -0.599 5.177 -6.482 1.00 0.00 C ATOM 181 SG CYS A 415 -2.378 5.450 -6.195 1.00 0.00 S ATOM 0 H CYS A 415 1.667 4.619 -7.266 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.779 4.806 -8.592 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.348 4.156 -6.195 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.031 5.840 -5.830 1.00 0.00 H new ATOM 0 HG CYS A 415 -3.057 4.978 -7.198 1.00 0.00 H new ATOM 186 N GLN A 416 -1.316 7.150 -9.158 1.00 0.00 N ATOM 187 CA GLN A 416 -1.592 8.514 -9.593 1.00 0.00 C ATOM 188 C GLN A 416 -2.523 9.220 -8.612 1.00 0.00 C ATOM 189 O GLN A 416 -3.198 10.186 -8.967 1.00 0.00 O ATOM 190 CB GLN A 416 -2.213 8.511 -10.991 1.00 0.00 C ATOM 191 CG GLN A 416 -1.274 8.000 -12.072 1.00 0.00 C ATOM 192 CD GLN A 416 -0.256 9.039 -12.499 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.544 9.904 -13.326 1.00 0.00 O ATOM 194 NE2 GLN A 416 0.944 8.959 -11.935 1.00 0.00 N ATOM 0 H GLN A 416 -1.929 6.444 -9.566 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.647 9.056 -9.624 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.111 7.893 -10.979 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.526 9.524 -11.243 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.753 7.115 -11.707 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.858 7.691 -12.939 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.139 8.225 -11.254 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.670 9.631 -12.183 1.00 0.00 H new ATOM 203 N SER A 417 -2.555 8.730 -7.377 1.00 0.00 N ATOM 204 CA SER A 417 -3.406 9.312 -6.346 1.00 0.00 C ATOM 205 C SER A 417 -2.580 9.740 -5.137 1.00 0.00 C ATOM 206 O SER A 417 -2.466 10.929 -4.838 1.00 0.00 O ATOM 207 CB SER A 417 -4.479 8.309 -5.915 1.00 0.00 C ATOM 208 OG SER A 417 -5.658 8.973 -5.495 1.00 0.00 O ATOM 0 H SER A 417 -2.002 7.932 -7.066 1.00 0.00 H new ATOM 0 HA SER A 417 -3.890 10.195 -6.765 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.710 7.640 -6.744 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.098 7.690 -5.103 1.00 0.00 H new ATOM 0 HG SER A 417 -6.119 8.428 -4.823 1.00 0.00 H new ATOM 214 N CYS A 418 -2.004 8.763 -4.445 1.00 0.00 N ATOM 215 CA CYS A 418 -1.188 9.036 -3.268 1.00 0.00 C ATOM 216 C CYS A 418 0.283 9.179 -3.647 1.00 0.00 C ATOM 217 O CYS A 418 0.978 10.068 -3.157 1.00 0.00 O ATOM 218 CB CYS A 418 -1.354 7.919 -2.236 1.00 0.00 C ATOM 219 SG CYS A 418 -0.894 6.266 -2.850 1.00 0.00 S ATOM 0 H CYS A 418 -2.087 7.774 -4.679 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.526 9.977 -2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.746 8.153 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.392 7.896 -1.905 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.378 6.096 -4.044 1.00 0.00 H new ATOM 224 N GLY A 419 0.751 8.297 -4.525 1.00 0.00 N ATOM 225 CA GLY A 419 2.136 8.342 -4.956 1.00 0.00 C ATOM 226 C GLY A 419 2.873 7.048 -4.674 1.00 0.00 C ATOM 227 O GLY A 419 4.100 6.991 -4.761 1.00 0.00 O ATOM 0 H GLY A 419 0.196 7.552 -4.946 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.174 8.553 -6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.644 9.163 -4.451 1.00 0.00 H new ATOM 231 N LYS A 420 2.124 6.004 -4.333 1.00 0.00 N ATOM 232 CA LYS A 420 2.713 4.704 -4.037 1.00 0.00 C ATOM 233 C LYS A 420 3.369 4.107 -5.278 1.00 0.00 C ATOM 234 O LYS A 420 3.364 4.716 -6.347 1.00 0.00 O ATOM 235 CB LYS A 420 1.644 3.747 -3.502 1.00 0.00 C ATOM 236 CG LYS A 420 1.490 3.791 -1.992 1.00 0.00 C ATOM 237 CD LYS A 420 0.874 2.509 -1.457 1.00 0.00 C ATOM 238 CE LYS A 420 0.535 2.628 0.021 1.00 0.00 C ATOM 239 NZ LYS A 420 1.747 2.515 0.879 1.00 0.00 N ATOM 0 H LYS A 420 1.107 6.034 -4.255 1.00 0.00 H new ATOM 0 HA LYS A 420 3.480 4.846 -3.276 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.687 3.990 -3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.895 2.730 -3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.465 3.948 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.865 4.640 -1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 420 -0.029 2.275 -2.021 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.567 1.681 -1.607 1.00 0.00 H new ATOM 0 HE2 LYS A 420 0.047 3.585 0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.177 1.849 0.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 1.474 2.601 1.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 2.199 1.591 0.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 2.416 3.273 0.636 1.00 0.00 H new ATOM 253 N GLY A 421 3.932 2.912 -5.128 1.00 0.00 N ATOM 254 CA GLY A 421 4.582 2.253 -6.246 1.00 0.00 C ATOM 255 C GLY A 421 4.431 0.746 -6.198 1.00 0.00 C ATOM 256 O GLY A 421 4.451 0.146 -5.123 1.00 0.00 O ATOM 0 H GLY A 421 3.950 2.389 -4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.161 2.628 -7.179 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.642 2.509 -6.249 1.00 0.00 H new ATOM 260 N PHE A 422 4.278 0.130 -7.366 1.00 0.00 N ATOM 261 CA PHE A 422 4.120 -1.317 -7.453 1.00 0.00 C ATOM 262 C PHE A 422 4.908 -1.880 -8.632 1.00 0.00 C ATOM 263 O PHE A 422 5.308 -1.143 -9.534 1.00 0.00 O ATOM 264 CB PHE A 422 2.641 -1.682 -7.592 1.00 0.00 C ATOM 265 CG PHE A 422 1.804 -1.248 -6.423 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.577 0.097 -6.178 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.244 -2.184 -5.569 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.807 0.499 -5.103 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.473 -1.788 -4.492 1.00 0.00 C ATOM 270 CZ PHE A 422 0.253 -0.444 -4.260 1.00 0.00 C ATOM 0 H PHE A 422 4.260 0.611 -8.265 1.00 0.00 H new ATOM 0 HA PHE A 422 4.511 -1.756 -6.535 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.246 -1.226 -8.500 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.551 -2.762 -7.712 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.007 0.839 -6.834 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.412 -3.236 -5.747 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.639 1.550 -4.922 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.043 -2.528 -3.833 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.351 -0.131 -3.421 1.00 0.00 H new ATOM 280 N SER A 423 5.128 -3.191 -8.617 1.00 0.00 N ATOM 281 CA SER A 423 5.872 -3.853 -9.682 1.00 0.00 C ATOM 282 C SER A 423 4.923 -4.430 -10.729 1.00 0.00 C ATOM 283 O SER A 423 5.300 -4.621 -11.885 1.00 0.00 O ATOM 284 CB SER A 423 6.750 -4.965 -9.105 1.00 0.00 C ATOM 285 OG SER A 423 7.994 -4.453 -8.660 1.00 0.00 O ATOM 0 H SER A 423 4.802 -3.815 -7.879 1.00 0.00 H new ATOM 0 HA SER A 423 6.509 -3.110 -10.163 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.233 -5.447 -8.275 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.918 -5.730 -9.863 1.00 0.00 H new ATOM 0 HG SER A 423 8.536 -5.183 -8.294 1.00 0.00 H new ATOM 291 N ARG A 424 3.691 -4.706 -10.314 1.00 0.00 N ATOM 292 CA ARG A 424 2.689 -5.262 -11.215 1.00 0.00 C ATOM 293 C ARG A 424 1.504 -4.311 -11.363 1.00 0.00 C ATOM 294 O ARG A 424 1.201 -3.514 -10.475 1.00 0.00 O ATOM 295 CB ARG A 424 2.206 -6.619 -10.699 1.00 0.00 C ATOM 296 CG ARG A 424 3.319 -7.641 -10.538 1.00 0.00 C ATOM 297 CD ARG A 424 3.510 -8.460 -11.805 1.00 0.00 C ATOM 298 NE ARG A 424 4.894 -8.896 -11.972 1.00 0.00 N ATOM 299 CZ ARG A 424 5.397 -9.983 -11.398 1.00 0.00 C ATOM 300 NH1 ARG A 424 4.633 -10.740 -10.623 1.00 0.00 N ATOM 301 NH2 ARG A 424 6.666 -10.313 -11.598 1.00 0.00 N ATOM 0 H ARG A 424 3.363 -4.554 -9.360 1.00 0.00 H new ATOM 0 HA ARG A 424 3.150 -5.396 -12.194 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.712 -6.478 -9.738 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.458 -7.014 -11.386 1.00 0.00 H new ATOM 0 HG2 ARG A 424 4.250 -7.131 -10.289 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.087 -8.305 -9.705 1.00 0.00 H new ATOM 0 HD2 ARG A 424 2.857 -9.332 -11.775 1.00 0.00 H new ATOM 0 HD3 ARG A 424 3.210 -7.867 -12.669 1.00 0.00 H new ATOM 0 HE ARG A 424 5.508 -8.335 -12.562 1.00 0.00 H new ATOM 0 HH11 ARG A 424 3.657 -10.488 -10.467 1.00 0.00 H new ATOM 0 HH12 ARG A 424 5.021 -11.574 -10.183 1.00 0.00 H new ATOM 0 HH21 ARG A 424 7.256 -9.732 -12.193 1.00 0.00 H new ATOM 0 HH22 ARG A 424 7.051 -11.148 -11.157 1.00 0.00 H new ATOM 315 N PRO A 425 0.818 -4.396 -12.513 1.00 0.00 N ATOM 316 CA PRO A 425 -0.344 -3.551 -12.805 1.00 0.00 C ATOM 317 C PRO A 425 -1.551 -3.907 -11.944 1.00 0.00 C ATOM 318 O PRO A 425 -2.275 -3.027 -11.478 1.00 0.00 O ATOM 319 CB PRO A 425 -0.633 -3.844 -14.279 1.00 0.00 C ATOM 320 CG PRO A 425 -0.079 -5.207 -14.511 1.00 0.00 C ATOM 321 CD PRO A 425 1.123 -5.323 -13.615 1.00 0.00 C ATOM 0 HA PRO A 425 -0.147 -2.500 -12.596 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.703 -3.811 -14.487 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.159 -3.108 -14.929 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.817 -5.974 -14.275 1.00 0.00 H new ATOM 0 HG3 PRO A 425 0.199 -5.343 -15.556 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.259 -6.343 -13.256 1.00 0.00 H new ATOM 0 HD3 PRO A 425 2.040 -5.043 -14.134 1.00 0.00 H new ATOM 329 N ASP A 426 -1.762 -5.202 -11.737 1.00 0.00 N ATOM 330 CA ASP A 426 -2.881 -5.675 -10.930 1.00 0.00 C ATOM 331 C ASP A 426 -2.670 -5.338 -9.457 1.00 0.00 C ATOM 332 O ASP A 426 -3.597 -4.910 -8.769 1.00 0.00 O ATOM 333 CB ASP A 426 -3.058 -7.185 -11.100 1.00 0.00 C ATOM 334 CG ASP A 426 -3.699 -7.833 -9.888 1.00 0.00 C ATOM 335 OD1 ASP A 426 -4.625 -7.226 -9.311 1.00 0.00 O ATOM 336 OD2 ASP A 426 -3.274 -8.947 -9.518 1.00 0.00 O ATOM 0 H ASP A 426 -1.173 -5.943 -12.117 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.784 -5.170 -11.274 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.672 -7.379 -11.979 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.086 -7.644 -11.282 1.00 0.00 H new ATOM 341 N HIS A 427 -1.445 -5.534 -8.980 1.00 0.00 N ATOM 342 CA HIS A 427 -1.113 -5.251 -7.589 1.00 0.00 C ATOM 343 C HIS A 427 -1.437 -3.802 -7.236 1.00 0.00 C ATOM 344 O HIS A 427 -1.982 -3.519 -6.168 1.00 0.00 O ATOM 345 CB HIS A 427 0.368 -5.532 -7.329 1.00 0.00 C ATOM 346 CG HIS A 427 0.726 -6.984 -7.413 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.007 -7.430 -7.662 1.00 0.00 N ATOM 348 CD2 HIS A 427 -0.038 -8.093 -7.278 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.015 -8.751 -7.678 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.787 -9.178 -7.447 1.00 0.00 N ATOM 0 H HIS A 427 -0.666 -5.887 -9.536 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.716 -5.904 -6.958 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.967 -4.976 -8.051 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.632 -5.158 -6.340 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.098 -8.120 -7.075 1.00 0.00 H new ATOM 0 HE1 HIS A 427 2.879 -9.376 -7.851 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.498 -10.155 -7.401 1.00 0.00 H new ATOM 358 N LEU A 428 -1.099 -2.889 -8.139 1.00 0.00 N ATOM 359 CA LEU A 428 -1.354 -1.469 -7.924 1.00 0.00 C ATOM 360 C LEU A 428 -2.850 -1.172 -7.960 1.00 0.00 C ATOM 361 O LEU A 428 -3.368 -0.441 -7.118 1.00 0.00 O ATOM 362 CB LEU A 428 -0.632 -0.634 -8.982 1.00 0.00 C ATOM 363 CG LEU A 428 -1.243 0.733 -9.292 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.215 1.621 -8.058 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.506 1.397 -10.446 1.00 0.00 C ATOM 0 H LEU A 428 -0.648 -3.106 -9.027 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.973 -1.203 -6.938 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.397 -0.484 -8.657 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.594 -1.210 -9.906 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.282 0.587 -9.587 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.654 2.590 -8.297 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.787 1.151 -7.258 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.184 1.760 -7.733 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.954 2.369 -10.653 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.542 1.530 -10.179 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.578 0.768 -11.333 1.00 0.00 H new ATOM 377 N ASN A 429 -3.538 -1.748 -8.941 1.00 0.00 N ATOM 378 CA ASN A 429 -4.976 -1.546 -9.086 1.00 0.00 C ATOM 379 C ASN A 429 -5.701 -1.840 -7.776 1.00 0.00 C ATOM 380 O ASN A 429 -6.449 -1.006 -7.268 1.00 0.00 O ATOM 381 CB ASN A 429 -5.527 -2.440 -10.199 1.00 0.00 C ATOM 382 CG ASN A 429 -4.825 -2.213 -11.524 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.541 -3.160 -12.259 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.540 -0.954 -11.834 1.00 0.00 N ATOM 0 H ASN A 429 -3.124 -2.357 -9.646 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.147 -0.502 -9.349 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.420 -3.485 -9.908 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.594 -2.250 -10.319 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.067 -0.739 -12.712 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.794 -0.201 -11.194 1.00 0.00 H new ATOM 391 N GLY A 430 -5.473 -3.033 -7.234 1.00 0.00 N ATOM 392 CA GLY A 430 -6.112 -3.415 -5.989 1.00 0.00 C ATOM 393 C GLY A 430 -5.993 -2.344 -4.923 1.00 0.00 C ATOM 394 O GLY A 430 -6.941 -2.090 -4.178 1.00 0.00 O ATOM 0 H GLY A 430 -4.858 -3.741 -7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.166 -3.623 -6.174 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.664 -4.339 -5.623 1.00 0.00 H new ATOM 398 N HIS A 431 -4.826 -1.713 -4.848 1.00 0.00 N ATOM 399 CA HIS A 431 -4.586 -0.663 -3.864 1.00 0.00 C ATOM 400 C HIS A 431 -5.478 0.546 -4.131 1.00 0.00 C ATOM 401 O HIS A 431 -6.005 1.158 -3.202 1.00 0.00 O ATOM 402 CB HIS A 431 -3.116 -0.241 -3.885 1.00 0.00 C ATOM 403 CG HIS A 431 -2.893 1.174 -3.446 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.863 1.554 -2.121 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.686 2.302 -4.165 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.649 2.856 -2.044 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.538 3.333 -3.271 1.00 0.00 N ATOM 0 H HIS A 431 -4.032 -1.910 -5.457 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.828 -1.061 -2.878 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.546 -0.908 -3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.725 -0.365 -4.895 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.645 2.377 -5.242 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.577 3.432 -1.133 1.00 0.00 H new ATOM 0 HE2 HIS A 431 -2.370 4.309 -3.514 1.00 0.00 H new ATOM 415 N ILE A 432 -5.642 0.884 -5.406 1.00 0.00 N ATOM 416 CA ILE A 432 -6.471 2.018 -5.794 1.00 0.00 C ATOM 417 C ILE A 432 -7.953 1.684 -5.673 1.00 0.00 C ATOM 418 O ILE A 432 -8.801 2.575 -5.626 1.00 0.00 O ATOM 419 CB ILE A 432 -6.173 2.465 -7.238 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.663 2.551 -7.467 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.835 3.804 -7.525 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.288 3.056 -8.843 1.00 0.00 C ATOM 0 H ILE A 432 -5.212 0.389 -6.187 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.229 2.833 -5.112 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.584 1.724 -7.924 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.227 3.209 -6.716 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.224 1.564 -7.319 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.615 4.106 -8.549 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.914 3.711 -7.397 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.451 4.555 -6.835 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.202 3.091 -8.934 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.694 2.385 -9.600 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.697 4.056 -8.987 1.00 0.00 H new ATOM 434 N LYS A 433 -8.260 0.392 -5.621 1.00 0.00 N ATOM 435 CA LYS A 433 -9.640 -0.063 -5.501 1.00 0.00 C ATOM 436 C LYS A 433 -9.916 -0.603 -4.102 1.00 0.00 C ATOM 437 O LYS A 433 -11.039 -0.997 -3.790 1.00 0.00 O ATOM 438 CB LYS A 433 -9.934 -1.144 -6.544 1.00 0.00 C ATOM 439 CG LYS A 433 -11.229 -1.897 -6.291 1.00 0.00 C ATOM 440 CD LYS A 433 -11.674 -2.670 -7.521 1.00 0.00 C ATOM 441 CE LYS A 433 -12.347 -1.761 -8.538 1.00 0.00 C ATOM 442 NZ LYS A 433 -12.248 -2.306 -9.920 1.00 0.00 N ATOM 0 H LYS A 433 -7.571 -0.359 -5.660 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.294 0.791 -5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.979 -0.683 -7.531 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.108 -1.855 -6.561 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -11.094 -2.585 -5.457 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -12.009 -1.193 -6.000 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -10.812 -3.154 -7.979 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -12.364 -3.460 -7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.396 -1.633 -8.272 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -11.887 -0.774 -8.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -12.718 -1.658 -10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -11.247 -2.404 -10.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -12.710 -3.237 -9.960 1.00 0.00 H new ATOM 456 N GLN A 434 -8.885 -0.615 -3.263 1.00 0.00 N ATOM 457 CA GLN A 434 -9.018 -1.106 -1.897 1.00 0.00 C ATOM 458 C GLN A 434 -8.743 0.006 -0.890 1.00 0.00 C ATOM 459 O GLN A 434 -9.229 -0.032 0.241 1.00 0.00 O ATOM 460 CB GLN A 434 -8.062 -2.275 -1.657 1.00 0.00 C ATOM 461 CG GLN A 434 -8.104 -2.814 -0.236 1.00 0.00 C ATOM 462 CD GLN A 434 -9.419 -3.491 0.093 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.463 -2.842 0.168 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.377 -4.803 0.292 1.00 0.00 N ATOM 0 H GLN A 434 -7.949 -0.290 -3.505 1.00 0.00 H new ATOM 0 HA GLN A 434 -10.043 -1.451 -1.760 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.306 -3.081 -2.350 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -7.045 -1.955 -1.885 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.289 -3.525 -0.097 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.936 -1.996 0.464 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.490 -5.302 0.220 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.232 -5.312 0.517 1.00 0.00 H new ATOM 473 N VAL A 435 -7.961 0.996 -1.308 1.00 0.00 N ATOM 474 CA VAL A 435 -7.622 2.120 -0.443 1.00 0.00 C ATOM 475 C VAL A 435 -8.181 3.426 -0.994 1.00 0.00 C ATOM 476 O VAL A 435 -8.647 4.282 -0.241 1.00 0.00 O ATOM 477 CB VAL A 435 -6.097 2.257 -0.273 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.767 3.362 0.719 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.488 0.935 0.168 1.00 0.00 C ATOM 0 H VAL A 435 -7.550 1.043 -2.240 1.00 0.00 H new ATOM 0 HA VAL A 435 -8.072 1.918 0.529 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.665 2.526 -1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.685 3.444 0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -6.168 4.308 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -6.210 3.127 1.687 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.410 1.051 0.283 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.924 0.633 1.120 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.693 0.172 -0.583 1.00 0.00 H new ATOM 489 N HIS A 436 -8.132 3.574 -2.315 1.00 0.00 N ATOM 490 CA HIS A 436 -8.635 4.777 -2.968 1.00 0.00 C ATOM 491 C HIS A 436 -10.087 4.594 -3.400 1.00 0.00 C ATOM 492 O HIS A 436 -10.674 5.472 -4.032 1.00 0.00 O ATOM 493 CB HIS A 436 -7.771 5.123 -4.181 1.00 0.00 C ATOM 494 CG HIS A 436 -6.415 5.648 -3.820 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.226 6.792 -3.073 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.178 5.179 -4.106 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.931 7.004 -2.917 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.274 6.039 -3.534 1.00 0.00 N ATOM 0 H HIS A 436 -7.749 2.876 -2.953 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.588 5.597 -2.251 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.654 4.233 -4.799 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.290 5.866 -4.786 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.945 4.293 -4.678 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.486 7.826 -2.377 1.00 0.00 H new ATOM 0 HE2 HIS A 436 -3.259 5.947 -3.578 1.00 0.00 H new