USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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 Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 30 CYS SG : rot 180:sc= 0 USER MOD Single : X 31 ASN : amide:sc= -5.96! C(o=-6!,f=-17!) USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 40 ASN : amide:sc= 0.0395 K(o=0.039,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 3.518 -3.176 2.288 1.00 0.00 N ATOM 188 CA CYS X 16 2.256 -3.077 1.577 1.00 0.00 C ATOM 189 C CYS X 16 1.946 -4.450 0.994 1.00 0.00 C ATOM 190 O CYS X 16 1.408 -5.314 1.690 1.00 0.00 O ATOM 191 CB CYS X 16 2.331 -2.002 0.485 1.00 0.00 C ATOM 192 SG CYS X 16 0.800 -1.754 -0.494 1.00 0.00 S ATOM 0 HA CYS X 16 1.456 -2.776 2.254 1.00 0.00 H new ATOM 0 HB2 CYS X 16 2.599 -1.054 0.952 1.00 0.00 H new ATOM 0 HB3 CYS X 16 3.140 -2.261 -0.199 1.00 0.00 H new ATOM 197 N ALA X 17 2.328 -4.669 -0.260 1.00 0.00 N ATOM 198 CA ALA X 17 2.113 -5.954 -0.910 1.00 0.00 C ATOM 199 C ALA X 17 2.985 -7.026 -0.264 1.00 0.00 C ATOM 200 O ALA X 17 2.563 -8.171 -0.093 1.00 0.00 O ATOM 201 CB ALA X 17 2.406 -5.851 -2.399 1.00 0.00 C ATOM 0 H ALA X 17 2.788 -3.972 -0.845 1.00 0.00 H new ATOM 0 HA ALA X 17 1.068 -6.238 -0.785 1.00 0.00 H new ATOM 0 HB1 ALA X 17 2.241 -6.820 -2.870 1.00 0.00 H new ATOM 0 HB2 ALA X 17 1.745 -5.111 -2.850 1.00 0.00 H new ATOM 0 HB3 ALA X 17 3.443 -5.549 -2.546 1.00 0.00 H new ATOM 207 N ALA X 18 4.204 -6.637 0.101 1.00 0.00 N ATOM 208 CA ALA X 18 5.144 -7.552 0.736 1.00 0.00 C ATOM 209 C ALA X 18 4.616 -8.023 2.084 1.00 0.00 C ATOM 210 O ALA X 18 4.765 -9.188 2.440 1.00 0.00 O ATOM 211 CB ALA X 18 6.502 -6.889 0.902 1.00 0.00 C ATOM 0 H ALA X 18 4.563 -5.692 -0.033 1.00 0.00 H new ATOM 0 HA ALA X 18 5.258 -8.423 0.091 1.00 0.00 H new ATOM 0 HB1 ALA X 18 7.192 -7.586 1.378 1.00 0.00 H new ATOM 0 HB2 ALA X 18 6.890 -6.605 -0.076 1.00 0.00 H new ATOM 0 HB3 ALA X 18 6.399 -6.000 1.524 1.00 0.00 H new ATOM 217 N HIS X 19 3.986 -7.112 2.823 1.00 0.00 N ATOM 218 CA HIS X 19 3.421 -7.441 4.130 1.00 0.00 C ATOM 219 C HIS X 19 2.343 -8.503 3.985 1.00 0.00 C ATOM 220 O HIS X 19 2.233 -9.406 4.810 1.00 0.00 O ATOM 221 CB HIS X 19 2.836 -6.193 4.798 1.00 0.00 C ATOM 222 CG HIS X 19 2.210 -6.449 6.139 1.00 0.00 C ATOM 223 ND1 HIS X 19 2.895 -7.005 7.195 1.00 0.00 N ATOM 224 CD2 HIS X 19 0.954 -6.220 6.589 1.00 0.00 C ATOM 225 CE1 HIS X 19 2.090 -7.110 8.235 1.00 0.00 C ATOM 226 NE2 HIS X 19 0.907 -6.639 7.895 1.00 0.00 N ATOM 0 H HIS X 19 3.854 -6.141 2.539 1.00 0.00 H new ATOM 0 HA HIS X 19 4.222 -7.829 4.759 1.00 0.00 H new ATOM 0 HB2 HIS X 19 3.627 -5.452 4.914 1.00 0.00 H new ATOM 0 HB3 HIS X 19 2.087 -5.758 4.137 1.00 0.00 H new ATOM 0 HD2 HIS X 19 0.140 -5.788 6.025 1.00 0.00 H new ATOM 0 HE1 HIS X 19 2.355 -7.513 9.201 1.00 0.00 H new ATOM 0 HE2 HIS X 19 0.090 -6.593 8.503 1.00 0.00 H new ATOM 235 N CYS X 20 1.556 -8.382 2.929 1.00 0.00 N ATOM 236 CA CYS X 20 0.484 -9.320 2.660 1.00 0.00 C ATOM 237 C CYS X 20 1.032 -10.721 2.443 1.00 0.00 C ATOM 238 O CYS X 20 0.668 -11.654 3.153 1.00 0.00 O ATOM 239 CB CYS X 20 -0.302 -8.863 1.434 1.00 0.00 C ATOM 240 SG CYS X 20 -1.008 -7.196 1.618 1.00 0.00 S ATOM 0 H CYS X 20 1.643 -7.635 2.239 1.00 0.00 H new ATOM 0 HA CYS X 20 -0.180 -9.348 3.524 1.00 0.00 H new ATOM 0 HB2 CYS X 20 0.353 -8.879 0.563 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -1.107 -9.572 1.241 1.00 0.00 H new ATOM 245 N ILE X 21 1.921 -10.860 1.472 1.00 0.00 N ATOM 246 CA ILE X 21 2.523 -12.150 1.169 1.00 0.00 C ATOM 247 C ILE X 21 3.299 -12.686 2.374 1.00 0.00 C ATOM 248 O ILE X 21 3.311 -13.893 2.633 1.00 0.00 O ATOM 249 CB ILE X 21 3.441 -12.056 -0.069 1.00 0.00 C ATOM 250 CG1 ILE X 21 2.641 -11.519 -1.262 1.00 0.00 C ATOM 251 CG2 ILE X 21 4.042 -13.417 -0.397 1.00 0.00 C ATOM 252 CD1 ILE X 21 3.452 -11.362 -2.530 1.00 0.00 C ATOM 0 H ILE X 21 2.242 -10.095 0.879 1.00 0.00 H new ATOM 0 HA ILE X 21 1.718 -12.849 0.942 1.00 0.00 H new ATOM 0 HB ILE X 21 4.260 -11.370 0.148 1.00 0.00 H new ATOM 0 HG12 ILE X 21 1.806 -12.192 -1.458 1.00 0.00 H new ATOM 0 HG13 ILE X 21 2.215 -10.552 -0.994 1.00 0.00 H new ATOM 0 HG21 ILE X 21 4.686 -13.329 -1.272 1.00 0.00 H new ATOM 0 HG22 ILE X 21 4.629 -13.769 0.451 1.00 0.00 H new ATOM 0 HG23 ILE X 21 3.242 -14.128 -0.605 1.00 0.00 H new ATOM 0 HD11 ILE X 21 2.813 -10.978 -3.325 1.00 0.00 H new ATOM 0 HD12 ILE X 21 4.271 -10.665 -2.354 1.00 0.00 H new ATOM 0 HD13 ILE X 21 3.857 -12.330 -2.825 1.00 0.00 H new ATOM 264 N ALA X 22 3.934 -11.783 3.115 1.00 0.00 N ATOM 265 CA ALA X 22 4.700 -12.158 4.297 1.00 0.00 C ATOM 266 C ALA X 22 3.795 -12.716 5.393 1.00 0.00 C ATOM 267 O ALA X 22 4.146 -13.687 6.062 1.00 0.00 O ATOM 268 CB ALA X 22 5.488 -10.968 4.823 1.00 0.00 C ATOM 0 H ALA X 22 3.932 -10.783 2.916 1.00 0.00 H new ATOM 0 HA ALA X 22 5.398 -12.942 4.003 1.00 0.00 H new ATOM 0 HB1 ALA X 22 6.053 -11.267 5.705 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.176 -10.618 4.053 1.00 0.00 H new ATOM 0 HB3 ALA X 22 4.800 -10.165 5.088 1.00 0.00 H new ATOM 274 N ARG X 23 2.633 -12.095 5.579 1.00 0.00 N ATOM 275 CA ARG X 23 1.688 -12.533 6.605 1.00 0.00 C ATOM 276 C ARG X 23 0.775 -13.645 6.072 1.00 0.00 C ATOM 277 O ARG X 23 -0.307 -13.885 6.607 1.00 0.00 O ATOM 278 CB ARG X 23 0.857 -11.344 7.101 1.00 0.00 C ATOM 279 CG ARG X 23 0.178 -11.586 8.442 1.00 0.00 C ATOM 280 CD ARG X 23 -0.682 -10.402 8.858 1.00 0.00 C ATOM 281 NE ARG X 23 -1.350 -10.612 10.150 1.00 0.00 N ATOM 282 CZ ARG X 23 -2.286 -11.541 10.377 1.00 0.00 C ATOM 283 NH1 ARG X 23 -2.662 -12.366 9.411 1.00 0.00 N ATOM 284 NH2 ARG X 23 -2.847 -11.640 11.577 1.00 0.00 N ATOM 0 H ARG X 23 2.323 -11.290 5.035 1.00 0.00 H new ATOM 0 HA ARG X 23 2.255 -12.938 7.443 1.00 0.00 H new ATOM 0 HB2 ARG X 23 1.503 -10.470 7.184 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.097 -11.108 6.356 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -0.440 -12.481 8.381 1.00 0.00 H new ATOM 0 HG3 ARG X 23 0.934 -11.773 9.205 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -0.060 -9.509 8.916 1.00 0.00 H new ATOM 0 HD3 ARG X 23 -1.434 -10.217 8.091 1.00 0.00 H new ATOM 0 HE ARG X 23 -1.082 -10.008 10.927 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -2.237 -12.296 8.486 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -3.376 -13.071 9.592 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -2.564 -11.008 12.326 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -3.560 -12.348 11.750 1.00 0.00 H new ATOM 298 N ARG X 24 1.241 -14.331 5.032 1.00 0.00 N ATOM 299 CA ARG X 24 0.510 -15.442 4.419 1.00 0.00 C ATOM 300 C ARG X 24 -0.814 -15.015 3.773 1.00 0.00 C ATOM 301 O ARG X 24 -1.859 -15.623 4.011 1.00 0.00 O ATOM 302 CB ARG X 24 0.269 -16.564 5.432 1.00 0.00 C ATOM 303 CG ARG X 24 1.515 -17.378 5.743 1.00 0.00 C ATOM 304 CD ARG X 24 1.212 -18.530 6.691 1.00 0.00 C ATOM 305 NE ARG X 24 0.071 -19.331 6.239 1.00 0.00 N ATOM 306 CZ ARG X 24 0.048 -20.058 5.120 1.00 0.00 C ATOM 307 NH1 ARG X 24 1.143 -20.185 4.377 1.00 0.00 N ATOM 308 NH2 ARG X 24 -1.067 -20.680 4.756 1.00 0.00 N ATOM 0 H ARG X 24 2.138 -14.134 4.588 1.00 0.00 H new ATOM 0 HA ARG X 24 1.146 -15.813 3.615 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -0.113 -16.132 6.357 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -0.504 -17.230 5.048 1.00 0.00 H new ATOM 0 HG2 ARG X 24 1.935 -17.770 4.816 1.00 0.00 H new ATOM 0 HG3 ARG X 24 2.271 -16.731 6.187 1.00 0.00 H new ATOM 0 HD2 ARG X 24 2.091 -19.169 6.777 1.00 0.00 H new ATOM 0 HD3 ARG X 24 1.006 -18.135 7.686 1.00 0.00 H new ATOM 0 HE ARG X 24 -0.766 -19.333 6.822 1.00 0.00 H new ATOM 0 HH11 ARG X 24 2.008 -19.725 4.661 1.00 0.00 H new ATOM 0 HH12 ARG X 24 1.118 -20.742 3.523 1.00 0.00 H new ATOM 0 HH21 ARG X 24 -1.906 -20.602 5.331 1.00 0.00 H new ATOM 0 HH22 ARG X 24 -1.085 -21.236 3.901 1.00 0.00 H new ATOM 322 N TYR X 25 -0.754 -14.002 2.922 1.00 0.00 N ATOM 323 CA TYR X 25 -1.928 -13.529 2.194 1.00 0.00 C ATOM 324 C TYR X 25 -1.655 -13.639 0.705 1.00 0.00 C ATOM 325 O TYR X 25 -0.515 -13.475 0.270 1.00 0.00 O ATOM 326 CB TYR X 25 -2.294 -12.081 2.547 1.00 0.00 C ATOM 327 CG TYR X 25 -2.999 -11.918 3.874 1.00 0.00 C ATOM 328 CD1 TYR X 25 -2.362 -12.217 5.067 1.00 0.00 C ATOM 329 CD2 TYR X 25 -4.305 -11.451 3.930 1.00 0.00 C ATOM 330 CE1 TYR X 25 -3.005 -12.061 6.278 1.00 0.00 C ATOM 331 CE2 TYR X 25 -4.956 -11.291 5.136 1.00 0.00 C ATOM 332 CZ TYR X 25 -4.301 -11.598 6.307 1.00 0.00 C ATOM 333 OH TYR X 25 -4.944 -11.442 7.513 1.00 0.00 O ATOM 0 H TYR X 25 0.101 -13.486 2.716 1.00 0.00 H new ATOM 0 HA TYR X 25 -2.776 -14.151 2.481 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.384 -11.482 2.558 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -2.931 -11.678 1.760 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -1.344 -12.578 5.049 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -4.821 -11.208 3.013 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -2.494 -12.301 7.199 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -5.973 -10.927 5.161 1.00 0.00 H new ATOM 0 HH TYR X 25 -5.852 -11.106 7.359 1.00 0.00 H new ATOM 343 N ARG X 26 -2.686 -13.938 -0.072 1.00 0.00 N ATOM 344 CA ARG X 26 -2.533 -14.084 -1.513 1.00 0.00 C ATOM 345 C ARG X 26 -2.198 -12.753 -2.179 1.00 0.00 C ATOM 346 O ARG X 26 -1.403 -12.707 -3.119 1.00 0.00 O ATOM 347 CB ARG X 26 -3.788 -14.695 -2.136 1.00 0.00 C ATOM 348 CG ARG X 26 -3.975 -16.174 -1.819 1.00 0.00 C ATOM 349 CD ARG X 26 -2.724 -16.980 -2.149 1.00 0.00 C ATOM 350 NE ARG X 26 -1.805 -17.063 -1.011 1.00 0.00 N ATOM 351 CZ ARG X 26 -0.493 -17.273 -1.119 1.00 0.00 C ATOM 352 NH1 ARG X 26 0.080 -17.345 -2.314 1.00 0.00 N ATOM 353 NH2 ARG X 26 0.245 -17.407 -0.026 1.00 0.00 N ATOM 0 H ARG X 26 -3.636 -14.084 0.270 1.00 0.00 H new ATOM 0 HA ARG X 26 -1.697 -14.762 -1.685 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -4.661 -14.145 -1.785 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -3.744 -14.568 -3.218 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -4.217 -16.293 -0.763 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -4.820 -16.564 -2.386 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -3.012 -17.986 -2.456 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -2.212 -16.523 -2.995 1.00 0.00 H new ATOM 0 HE ARG X 26 -2.195 -16.953 -0.075 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -0.484 -17.239 -3.157 1.00 0.00 H new ATOM 0 HH12 ARG X 26 1.084 -17.506 -2.389 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -0.191 -17.349 0.894 1.00 0.00 H new ATOM 0 HH22 ARG X 26 1.249 -17.568 -0.105 1.00 0.00 H new ATOM 367 N GLY X 27 -2.794 -11.671 -1.697 1.00 0.00 N ATOM 368 CA GLY X 27 -2.520 -10.375 -2.273 1.00 0.00 C ATOM 369 C GLY X 27 -2.968 -9.242 -1.380 1.00 0.00 C ATOM 370 O GLY X 27 -2.992 -9.380 -0.156 1.00 0.00 O ATOM 0 H GLY X 27 -3.458 -11.669 -0.922 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -1.451 -10.283 -2.463 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -3.023 -10.295 -3.237 1.00 0.00 H new ATOM 374 N GLY X 28 -3.322 -8.127 -1.991 1.00 0.00 N ATOM 375 CA GLY X 28 -3.765 -6.968 -1.250 1.00 0.00 C ATOM 376 C GLY X 28 -4.125 -5.830 -2.177 1.00 0.00 C ATOM 377 O GLY X 28 -3.782 -5.863 -3.359 1.00 0.00 O ATOM 0 H GLY X 28 -3.310 -8.002 -3.003 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -4.630 -7.231 -0.641 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.979 -6.648 -0.566 1.00 0.00 H new ATOM 381 N TYR X 29 -4.814 -4.832 -1.659 1.00 0.00 N ATOM 382 CA TYR X 29 -5.213 -3.693 -2.471 1.00 0.00 C ATOM 383 C TYR X 29 -5.164 -2.412 -1.655 1.00 0.00 C ATOM 384 O TYR X 29 -5.509 -2.397 -0.471 1.00 0.00 O ATOM 385 CB TYR X 29 -6.621 -3.915 -3.050 1.00 0.00 C ATOM 386 CG TYR X 29 -7.725 -3.997 -2.013 1.00 0.00 C ATOM 387 CD1 TYR X 29 -8.334 -2.847 -1.524 1.00 0.00 C ATOM 388 CD2 TYR X 29 -8.169 -5.225 -1.536 1.00 0.00 C ATOM 389 CE1 TYR X 29 -9.345 -2.919 -0.587 1.00 0.00 C ATOM 390 CE2 TYR X 29 -9.183 -5.303 -0.602 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.767 -4.147 -0.129 1.00 0.00 C ATOM 392 OH TYR X 29 -10.782 -4.219 0.799 1.00 0.00 O ATOM 0 H TYR X 29 -5.109 -4.784 -0.684 1.00 0.00 H new ATOM 0 HA TYR X 29 -4.511 -3.596 -3.300 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -6.848 -3.102 -3.740 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -6.619 -4.836 -3.633 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -8.011 -1.881 -1.883 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.713 -6.133 -1.902 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -9.804 -2.015 -0.214 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.517 -6.265 -0.243 1.00 0.00 H new ATOM 0 HH TYR X 29 -10.961 -5.158 1.016 1.00 0.00 H new ATOM 402 N CYS X 30 -4.737 -1.333 -2.284 1.00 0.00 N ATOM 403 CA CYS X 30 -4.657 -0.057 -1.605 1.00 0.00 C ATOM 404 C CYS X 30 -6.042 0.568 -1.510 1.00 0.00 C ATOM 405 O CYS X 30 -6.624 0.980 -2.513 1.00 0.00 O ATOM 406 CB CYS X 30 -3.701 0.880 -2.338 1.00 0.00 C ATOM 407 SG CYS X 30 -1.977 0.294 -2.396 1.00 0.00 S ATOM 0 H CYS X 30 -4.442 -1.316 -3.260 1.00 0.00 H new ATOM 0 HA CYS X 30 -4.273 -0.219 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -4.059 1.021 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -3.725 1.856 -1.854 1.00 0.00 H new ATOM 0 HG CYS X 30 -1.247 1.156 -3.039 1.00 0.00 H new ATOM 412 N ASN X 31 -6.568 0.628 -0.297 1.00 0.00 N ATOM 413 CA ASN X 31 -7.891 1.193 -0.046 1.00 0.00 C ATOM 414 C ASN X 31 -7.826 2.712 0.095 1.00 0.00 C ATOM 415 O ASN X 31 -8.458 3.303 0.972 1.00 0.00 O ATOM 416 CB ASN X 31 -8.517 0.545 1.191 1.00 0.00 C ATOM 417 CG ASN X 31 -7.646 0.659 2.425 1.00 0.00 C ATOM 418 OD1 ASN X 31 -6.426 0.498 2.357 1.00 0.00 O ATOM 419 ND2 ASN X 31 -8.270 0.895 3.568 1.00 0.00 N ATOM 0 H ASN X 31 -6.095 0.289 0.541 1.00 0.00 H new ATOM 0 HA ASN X 31 -8.526 0.976 -0.904 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -9.482 1.012 1.390 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -8.709 -0.508 0.985 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -7.739 0.950 4.437 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -9.282 1.022 3.580 1.00 0.00 H new ATOM 426 N SER X 32 -7.071 3.318 -0.814 1.00 0.00 N ATOM 427 CA SER X 32 -6.884 4.767 -0.910 1.00 0.00 C ATOM 428 C SER X 32 -6.136 5.398 0.269 1.00 0.00 C ATOM 429 O SER X 32 -5.242 6.214 0.055 1.00 0.00 O ATOM 430 CB SER X 32 -8.230 5.466 -1.122 1.00 0.00 C ATOM 431 OG SER X 32 -8.939 4.893 -2.212 1.00 0.00 O ATOM 0 H SER X 32 -6.555 2.802 -1.527 1.00 0.00 H new ATOM 0 HA SER X 32 -6.239 4.918 -1.776 1.00 0.00 H new ATOM 0 HB2 SER X 32 -8.829 5.390 -0.215 1.00 0.00 H new ATOM 0 HB3 SER X 32 -8.066 6.527 -1.308 1.00 0.00 H new ATOM 0 HG SER X 32 -9.795 5.356 -2.325 1.00 0.00 H new ATOM 437 N LYS X 33 -6.499 5.062 1.499 1.00 0.00 N ATOM 438 CA LYS X 33 -5.849 5.647 2.675 1.00 0.00 C ATOM 439 C LYS X 33 -4.459 5.053 2.928 1.00 0.00 C ATOM 440 O LYS X 33 -3.992 5.028 4.067 1.00 0.00 O ATOM 441 CB LYS X 33 -6.724 5.443 3.912 1.00 0.00 C ATOM 442 CG LYS X 33 -8.102 6.070 3.796 1.00 0.00 C ATOM 443 CD LYS X 33 -8.939 5.789 5.028 1.00 0.00 C ATOM 444 CE LYS X 33 -10.336 6.369 4.905 1.00 0.00 C ATOM 445 NZ LYS X 33 -11.178 6.025 6.080 1.00 0.00 N ATOM 0 H LYS X 33 -7.236 4.391 1.713 1.00 0.00 H new ATOM 0 HA LYS X 33 -5.723 6.711 2.476 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -6.835 4.374 4.095 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -6.215 5.864 4.779 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -8.004 7.147 3.658 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -8.608 5.680 2.913 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -9.005 4.712 5.185 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -8.447 6.209 5.905 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -10.273 7.453 4.807 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -10.807 5.994 3.997 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -12.125 6.438 5.961 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -11.258 4.991 6.159 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -10.741 6.405 6.944 1.00 0.00 H new ATOM 459 N ALA X 34 -3.807 4.588 1.859 1.00 0.00 N ATOM 460 CA ALA X 34 -2.466 3.997 1.930 1.00 0.00 C ATOM 461 C ALA X 34 -2.395 2.862 2.951 1.00 0.00 C ATOM 462 O ALA X 34 -1.313 2.495 3.409 1.00 0.00 O ATOM 463 CB ALA X 34 -1.427 5.060 2.259 1.00 0.00 C ATOM 0 H ALA X 34 -4.195 4.610 0.916 1.00 0.00 H new ATOM 0 HA ALA X 34 -2.249 3.576 0.948 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -0.440 4.601 2.307 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -1.433 5.827 1.485 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -1.663 5.514 3.221 1.00 0.00 H new ATOM 469 N VAL X 35 -3.548 2.312 3.306 1.00 0.00 N ATOM 470 CA VAL X 35 -3.600 1.228 4.271 1.00 0.00 C ATOM 471 C VAL X 35 -3.086 -0.051 3.636 1.00 0.00 C ATOM 472 O VAL X 35 -2.415 -0.847 4.291 1.00 0.00 O ATOM 473 CB VAL X 35 -5.027 1.014 4.824 1.00 0.00 C ATOM 474 CG1 VAL X 35 -5.072 -0.164 5.790 1.00 0.00 C ATOM 475 CG2 VAL X 35 -5.530 2.278 5.503 1.00 0.00 C ATOM 0 H VAL X 35 -4.456 2.599 2.940 1.00 0.00 H new ATOM 0 HA VAL X 35 -2.963 1.500 5.112 1.00 0.00 H new ATOM 0 HB VAL X 35 -5.682 0.785 3.983 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -6.088 -0.290 6.163 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -4.760 -1.071 5.272 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -4.400 0.026 6.627 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -6.536 2.109 5.886 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -4.866 2.537 6.328 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -5.549 3.095 4.782 1.00 0.00 H new ATOM 485 N CYS X 36 -3.388 -0.231 2.346 1.00 0.00 N ATOM 486 CA CYS X 36 -2.933 -1.415 1.619 1.00 0.00 C ATOM 487 C CYS X 36 -3.492 -2.679 2.278 1.00 0.00 C ATOM 488 O CYS X 36 -2.745 -3.529 2.767 1.00 0.00 O ATOM 489 CB CYS X 36 -1.395 -1.445 1.583 1.00 0.00 C ATOM 490 SG CYS X 36 -0.669 -2.731 0.518 1.00 0.00 S ATOM 0 H CYS X 36 -3.940 0.422 1.790 1.00 0.00 H new ATOM 0 HA CYS X 36 -3.300 -1.375 0.593 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -1.036 -0.472 1.247 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -1.026 -1.587 2.599 1.00 0.00 H new ATOM 495 N VAL X 37 -4.819 -2.775 2.304 1.00 0.00 N ATOM 496 CA VAL X 37 -5.506 -3.910 2.910 1.00 0.00 C ATOM 497 C VAL X 37 -5.147 -5.212 2.203 1.00 0.00 C ATOM 498 O VAL X 37 -5.323 -5.347 0.991 1.00 0.00 O ATOM 499 CB VAL X 37 -7.039 -3.713 2.889 1.00 0.00 C ATOM 500 CG1 VAL X 37 -7.750 -4.871 3.561 1.00 0.00 C ATOM 501 CG2 VAL X 37 -7.414 -2.411 3.569 1.00 0.00 C ATOM 0 H VAL X 37 -5.444 -2.073 1.908 1.00 0.00 H new ATOM 0 HA VAL X 37 -5.175 -3.970 3.947 1.00 0.00 H new ATOM 0 HB VAL X 37 -7.356 -3.676 1.847 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -8.827 -4.704 3.531 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -7.512 -5.797 3.038 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -7.424 -4.946 4.598 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -8.497 -2.287 3.546 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -7.073 -2.430 4.604 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -6.942 -1.579 3.047 1.00 0.00 H new ATOM 511 N CYS X 38 -4.636 -6.155 2.975 1.00 0.00 N ATOM 512 CA CYS X 38 -4.229 -7.452 2.461 1.00 0.00 C ATOM 513 C CYS X 38 -5.421 -8.371 2.245 1.00 0.00 C ATOM 514 O CYS X 38 -6.435 -8.267 2.935 1.00 0.00 O ATOM 515 CB CYS X 38 -3.238 -8.095 3.421 1.00 0.00 C ATOM 516 SG CYS X 38 -1.662 -7.195 3.535 1.00 0.00 S ATOM 0 H CYS X 38 -4.491 -6.043 3.978 1.00 0.00 H new ATOM 0 HA CYS X 38 -3.754 -7.297 1.492 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -3.688 -8.153 4.412 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.042 -9.118 3.099 1.00 0.00 H new ATOM 521 N ARG X 39 -5.291 -9.271 1.281 1.00 0.00 N ATOM 522 CA ARG X 39 -6.351 -10.209 0.965 1.00 0.00 C ATOM 523 C ARG X 39 -5.834 -11.633 0.833 1.00 0.00 C ATOM 524 O ARG X 39 -4.837 -11.889 0.159 1.00 0.00 O ATOM 525 CB ARG X 39 -7.053 -9.810 -0.330 1.00 0.00 C ATOM 526 CG ARG X 39 -8.125 -8.757 -0.137 1.00 0.00 C ATOM 527 CD ARG X 39 -9.139 -9.183 0.921 1.00 0.00 C ATOM 528 NE ARG X 39 -9.476 -10.606 0.815 1.00 0.00 N ATOM 529 CZ ARG X 39 -10.168 -11.142 -0.191 1.00 0.00 C ATOM 530 NH1 ARG X 39 -10.808 -10.363 -1.054 1.00 0.00 N ATOM 531 NH2 ARG X 39 -10.248 -12.460 -0.309 1.00 0.00 N ATOM 0 H ARG X 39 -4.456 -9.369 0.703 1.00 0.00 H new ATOM 0 HA ARG X 39 -7.057 -10.176 1.795 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -6.311 -9.437 -1.036 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -7.502 -10.696 -0.778 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -7.663 -7.815 0.158 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -8.637 -8.579 -1.083 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -8.736 -8.978 1.913 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -10.045 -8.587 0.816 1.00 0.00 H new ATOM 0 HE ARG X 39 -9.160 -11.227 1.560 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -10.772 -9.349 -0.950 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -11.336 -10.778 -1.822 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -9.781 -13.062 0.369 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -10.777 -12.872 -1.078 1.00 0.00 H new ATOM 545 N ASN X 40 -6.538 -12.550 1.466 1.00 0.00 N ATOM 546 CA ASN X 40 -6.199 -13.961 1.421 1.00 0.00 C ATOM 547 C ASN X 40 -7.226 -14.688 0.568 1.00 0.00 C ATOM 548 O ASN X 40 -8.428 -14.361 0.683 1.00 0.00 O ATOM 549 CB ASN X 40 -6.159 -14.550 2.836 1.00 0.00 C ATOM 550 CG ASN X 40 -5.800 -16.027 2.858 1.00 0.00 C ATOM 551 OD1 ASN X 40 -6.567 -16.881 2.408 1.00 0.00 O ATOM 552 ND2 ASN X 40 -4.627 -16.339 3.381 1.00 0.00 N ATOM 553 OXT ASN X 40 -6.832 -15.561 -0.227 1.00 0.00 O ATOM 0 H ASN X 40 -7.363 -12.339 2.027 1.00 0.00 H new ATOM 0 HA ASN X 40 -5.209 -14.084 0.981 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -5.433 -13.997 3.433 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -7.132 -14.412 3.308 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -4.330 -17.314 3.422 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -4.019 -15.605 3.744 1.00 0.00 H new