USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 216 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 31 MET CE :methyl 155:sc= -1.94 (180deg=0) USER MOD Set 1.2: A 39 HIS : no HE2:sc= -4.95! C(o=-6.9!,f=-6.8!) USER MOD Set 2.1: A 16 CYS SG : rot -114:sc= 1.72 USER MOD Set 2.2: A 18 THR OG1 : rot -169:sc= 2.3 USER MOD Set 2.3: A 20 CYS SG : rot -107:sc= 0.629 USER MOD Set 2.4: A 32 CYS SG : rot -134:sc= 0.872 USER MOD Set 2.5: A 35 CYS SG : rot 88:sc= 1.42 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= -0.244 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.535 K(o=-0.53,f=-3.1!) USER MOD Single : A 28 THR OG1 : rot -23:sc= 0.227 USER MOD Single : A 29 ASN : amide:sc= -0.127 X(o=-0.13,f=0) USER MOD Single : A 33 SER OG : rot 52:sc= 0.107 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0736 X(o=-0.074,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.196 -0.539 3.045 1.00 0.00 N ATOM 175 CA MET A 14 -16.830 -0.202 3.457 1.00 0.00 C ATOM 176 C MET A 14 -16.318 1.049 2.729 1.00 0.00 C ATOM 177 O MET A 14 -15.622 0.950 1.715 1.00 0.00 O ATOM 178 CB MET A 14 -15.898 -1.401 3.186 1.00 0.00 C ATOM 179 CG MET A 14 -15.832 -2.301 4.425 1.00 0.00 C ATOM 180 SD MET A 14 -14.390 -3.391 4.301 1.00 0.00 S ATOM 181 CE MET A 14 -14.710 -4.368 5.792 1.00 0.00 C ATOM 0 HA MET A 14 -16.837 0.019 4.524 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.263 -1.970 2.331 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.900 -1.046 2.930 1.00 0.00 H new ATOM 0 HG2 MET A 14 -15.765 -1.693 5.327 1.00 0.00 H new ATOM 0 HG3 MET A 14 -16.743 -2.893 4.507 1.00 0.00 H new ATOM 0 HE1 MET A 14 -13.926 -5.116 5.912 1.00 0.00 H new ATOM 0 HE2 MET A 14 -14.721 -3.711 6.662 1.00 0.00 H new ATOM 0 HE3 MET A 14 -15.676 -4.865 5.701 1.00 0.00 H new ATOM 191 N LEU A 15 -16.672 2.224 3.258 1.00 0.00 N ATOM 192 CA LEU A 15 -16.247 3.491 2.663 1.00 0.00 C ATOM 193 C LEU A 15 -14.768 3.752 2.957 1.00 0.00 C ATOM 194 O LEU A 15 -14.247 3.323 3.986 1.00 0.00 O ATOM 195 CB LEU A 15 -17.109 4.651 3.180 1.00 0.00 C ATOM 196 CG LEU A 15 -18.349 4.812 2.292 1.00 0.00 C ATOM 197 CD1 LEU A 15 -19.335 5.754 2.970 1.00 0.00 C ATOM 198 CD2 LEU A 15 -17.938 5.403 0.939 1.00 0.00 C ATOM 0 H LEU A 15 -17.249 2.323 4.093 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.379 3.422 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.410 4.461 4.210 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.529 5.574 3.182 1.00 0.00 H new ATOM 0 HG LEU A 15 -18.814 3.838 2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -20.218 5.871 2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -19.629 5.340 3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -18.865 6.726 3.120 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -18.820 5.517 0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -17.474 6.377 1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -17.227 4.736 0.451 1.00 0.00 H new ATOM 210 N CYS A 16 -14.093 4.439 2.023 1.00 0.00 N ATOM 211 CA CYS A 16 -12.655 4.745 2.145 1.00 0.00 C ATOM 212 C CYS A 16 -12.249 5.248 3.544 1.00 0.00 C ATOM 213 O CYS A 16 -12.894 6.122 4.124 1.00 0.00 O ATOM 214 CB CYS A 16 -12.252 5.790 1.100 1.00 0.00 C ATOM 215 SG CYS A 16 -10.445 5.816 0.929 1.00 0.00 S ATOM 0 H CYS A 16 -14.521 4.796 1.169 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.129 3.805 1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.715 5.557 0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.613 6.774 1.397 1.00 0.00 H new ATOM 0 HG CYS A 16 -9.987 6.961 1.340 1.00 0.00 H new ATOM 220 N SER A 17 -11.161 4.667 4.060 1.00 0.00 N ATOM 221 CA SER A 17 -10.634 5.021 5.380 1.00 0.00 C ATOM 222 C SER A 17 -10.208 6.492 5.447 1.00 0.00 C ATOM 223 O SER A 17 -10.246 7.097 6.520 1.00 0.00 O ATOM 224 CB SER A 17 -9.432 4.136 5.715 1.00 0.00 C ATOM 225 OG SER A 17 -9.708 2.799 5.308 1.00 0.00 O ATOM 0 H SER A 17 -10.626 3.944 3.579 1.00 0.00 H new ATOM 0 HA SER A 17 -11.433 4.863 6.105 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.540 4.506 5.209 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.228 4.168 6.785 1.00 0.00 H new ATOM 0 HG SER A 17 -8.940 2.228 5.519 1.00 0.00 H new ATOM 231 N THR A 18 -9.795 7.055 4.307 1.00 0.00 N ATOM 232 CA THR A 18 -9.358 8.454 4.260 1.00 0.00 C ATOM 233 C THR A 18 -10.542 9.437 4.233 1.00 0.00 C ATOM 234 O THR A 18 -10.335 10.645 4.377 1.00 0.00 O ATOM 235 CB THR A 18 -8.479 8.684 3.023 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.244 8.426 1.855 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.253 7.752 3.047 1.00 0.00 C ATOM 0 H THR A 18 -9.754 6.568 3.411 1.00 0.00 H new ATOM 0 HA THR A 18 -8.789 8.644 5.170 1.00 0.00 H new ATOM 0 HB THR A 18 -8.131 9.717 3.024 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.652 8.404 1.074 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.643 7.931 2.162 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.662 7.951 3.941 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.585 6.714 3.055 1.00 0.00 H new ATOM 245 N GLY A 19 -11.771 8.929 4.053 1.00 0.00 N ATOM 246 CA GLY A 19 -12.954 9.788 4.015 1.00 0.00 C ATOM 247 C GLY A 19 -13.006 10.602 2.724 1.00 0.00 C ATOM 248 O GLY A 19 -13.488 11.737 2.724 1.00 0.00 O ATOM 0 H GLY A 19 -11.966 7.935 3.933 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.853 9.177 4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.945 10.461 4.872 1.00 0.00 H new ATOM 252 N CYS A 20 -12.510 10.015 1.629 1.00 0.00 N ATOM 253 CA CYS A 20 -12.508 10.701 0.338 1.00 0.00 C ATOM 254 C CYS A 20 -13.930 10.807 -0.258 1.00 0.00 C ATOM 255 O CYS A 20 -14.174 11.653 -1.123 1.00 0.00 O ATOM 256 CB CYS A 20 -11.538 10.001 -0.639 1.00 0.00 C ATOM 257 SG CYS A 20 -12.097 8.323 -1.035 1.00 0.00 S ATOM 0 H CYS A 20 -12.110 9.077 1.613 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.158 11.720 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.457 10.585 -1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.542 9.960 -0.199 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.333 7.458 -0.436 1.00 0.00 H new ATOM 262 N GLY A 21 -14.864 9.968 0.220 1.00 0.00 N ATOM 263 CA GLY A 21 -16.249 10.009 -0.266 1.00 0.00 C ATOM 264 C GLY A 21 -16.575 8.901 -1.283 1.00 0.00 C ATOM 265 O GLY A 21 -17.684 8.878 -1.824 1.00 0.00 O ATOM 0 H GLY A 21 -14.686 9.262 0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -16.927 9.923 0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.436 10.980 -0.725 1.00 0.00 H new ATOM 269 N PHE A 22 -15.627 7.990 -1.545 1.00 0.00 N ATOM 270 CA PHE A 22 -15.851 6.901 -2.501 1.00 0.00 C ATOM 271 C PHE A 22 -15.817 5.545 -1.804 1.00 0.00 C ATOM 272 O PHE A 22 -15.346 5.430 -0.672 1.00 0.00 O ATOM 273 CB PHE A 22 -14.784 6.932 -3.596 1.00 0.00 C ATOM 274 CG PHE A 22 -15.035 8.111 -4.500 1.00 0.00 C ATOM 275 CD1 PHE A 22 -16.001 8.026 -5.510 1.00 0.00 C ATOM 276 CD2 PHE A 22 -14.306 9.292 -4.326 1.00 0.00 C ATOM 277 CE1 PHE A 22 -16.236 9.122 -6.346 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.542 10.389 -5.160 1.00 0.00 C ATOM 279 CZ PHE A 22 -15.507 10.305 -6.170 1.00 0.00 C ATOM 0 H PHE A 22 -14.704 7.987 -1.111 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.836 7.043 -2.945 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.792 7.005 -3.151 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.809 6.006 -4.171 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -16.564 7.114 -5.643 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -13.561 9.356 -3.547 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -16.979 9.056 -7.127 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.980 11.301 -5.025 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.690 11.153 -6.814 1.00 0.00 H new ATOM 289 N TYR A 23 -16.327 4.526 -2.495 1.00 0.00 N ATOM 290 CA TYR A 23 -16.366 3.173 -1.948 1.00 0.00 C ATOM 291 C TYR A 23 -14.961 2.570 -1.835 1.00 0.00 C ATOM 292 O TYR A 23 -14.089 2.830 -2.666 1.00 0.00 O ATOM 293 CB TYR A 23 -17.247 2.279 -2.831 1.00 0.00 C ATOM 294 CG TYR A 23 -17.523 0.973 -2.124 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.184 0.962 -0.887 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.113 -0.228 -2.708 1.00 0.00 C ATOM 297 CE1 TYR A 23 -18.432 -0.254 -0.241 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.361 -1.443 -2.063 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.020 -1.456 -0.828 1.00 0.00 C ATOM 300 OH TYR A 23 -18.266 -2.654 -0.191 1.00 0.00 O ATOM 0 H TYR A 23 -16.718 4.613 -3.433 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.789 3.229 -0.945 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -18.185 2.786 -3.056 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.750 2.090 -3.783 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.501 1.890 -0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.603 -0.218 -3.660 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -18.942 -0.265 0.711 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.045 -2.371 -2.517 1.00 0.00 H new ATOM 0 HH TYR A 23 -17.916 -3.391 -0.734 1.00 0.00 H new ATOM 310 N GLY A 24 -14.770 1.744 -0.802 1.00 0.00 N ATOM 311 CA GLY A 24 -13.489 1.071 -0.573 1.00 0.00 C ATOM 312 C GLY A 24 -13.621 -0.424 -0.853 1.00 0.00 C ATOM 313 O GLY A 24 -14.734 -0.941 -0.969 1.00 0.00 O ATOM 0 H GLY A 24 -15.487 1.525 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.723 1.503 -1.217 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.166 1.228 0.456 1.00 0.00 H new ATOM 317 N ASN A 25 -12.481 -1.118 -0.949 1.00 0.00 N ATOM 318 CA ASN A 25 -12.482 -2.563 -1.204 1.00 0.00 C ATOM 319 C ASN A 25 -11.904 -3.309 0.007 1.00 0.00 C ATOM 320 O ASN A 25 -10.885 -2.878 0.554 1.00 0.00 O ATOM 321 CB ASN A 25 -11.643 -2.890 -2.447 1.00 0.00 C ATOM 322 CG ASN A 25 -12.156 -4.168 -3.106 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.686 -5.262 -2.794 1.00 0.00 O ATOM 324 ND2 ASN A 25 -13.098 -4.093 -4.007 1.00 0.00 N ATOM 0 H ASN A 25 -11.553 -0.706 -0.855 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.511 -2.881 -1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.690 -2.063 -3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.596 -3.011 -2.167 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.445 -4.942 -4.453 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.486 -3.186 -4.264 1.00 0.00 H new ATOM 331 N PRO A 26 -12.512 -4.404 0.443 1.00 0.00 N ATOM 332 CA PRO A 26 -12.004 -5.179 1.616 1.00 0.00 C ATOM 333 C PRO A 26 -10.760 -6.003 1.291 1.00 0.00 C ATOM 334 O PRO A 26 -9.972 -6.312 2.186 1.00 0.00 O ATOM 335 CB PRO A 26 -13.178 -6.074 1.992 1.00 0.00 C ATOM 336 CG PRO A 26 -13.920 -6.297 0.720 1.00 0.00 C ATOM 337 CD PRO A 26 -13.736 -5.030 -0.115 1.00 0.00 C ATOM 0 HA PRO A 26 -11.685 -4.523 2.426 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.834 -7.017 2.418 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.812 -5.598 2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.533 -7.169 0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.976 -6.484 0.914 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.618 -5.264 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.597 -4.367 -0.029 1.00 0.00 H new ATOM 345 N ARG A 27 -10.571 -6.329 0.008 1.00 0.00 N ATOM 346 CA ARG A 27 -9.396 -7.089 -0.413 1.00 0.00 C ATOM 347 C ARG A 27 -8.178 -6.173 -0.421 1.00 0.00 C ATOM 348 O ARG A 27 -7.080 -6.579 -0.034 1.00 0.00 O ATOM 349 CB ARG A 27 -9.612 -7.669 -1.809 1.00 0.00 C ATOM 350 CG ARG A 27 -10.710 -8.730 -1.756 1.00 0.00 C ATOM 351 CD ARG A 27 -10.917 -9.303 -3.156 1.00 0.00 C ATOM 352 NE ARG A 27 -12.021 -10.268 -3.163 1.00 0.00 N ATOM 353 CZ ARG A 27 -12.400 -10.929 -4.272 1.00 0.00 C ATOM 354 NH1 ARG A 27 -11.782 -10.768 -5.422 1.00 0.00 N ATOM 355 NH2 ARG A 27 -13.402 -11.761 -4.201 1.00 0.00 N ATOM 0 H ARG A 27 -11.210 -6.081 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.234 -7.910 0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.890 -6.877 -2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.685 -8.108 -2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.433 -9.523 -1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.638 -8.293 -1.387 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.129 -8.496 -3.857 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.001 -9.788 -3.495 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.522 -10.445 -2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.991 -10.127 -5.491 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.093 -11.284 -6.245 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.886 -11.903 -3.314 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.702 -12.270 -5.032 1.00 0.00 H new ATOM 369 N THR A 28 -8.396 -4.910 -0.820 1.00 0.00 N ATOM 370 CA THR A 28 -7.325 -3.918 -0.823 1.00 0.00 C ATOM 371 C THR A 28 -7.000 -3.576 0.644 1.00 0.00 C ATOM 372 O THR A 28 -7.260 -4.397 1.528 1.00 0.00 O ATOM 373 CB THR A 28 -7.784 -2.668 -1.606 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.901 -2.090 -0.948 1.00 0.00 O ATOM 375 CG2 THR A 28 -8.186 -3.046 -3.038 1.00 0.00 C ATOM 0 H THR A 28 -9.299 -4.560 -1.141 1.00 0.00 H new ATOM 0 HA THR A 28 -6.429 -4.302 -1.311 1.00 0.00 H new ATOM 0 HB THR A 28 -6.959 -1.957 -1.647 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.347 -2.770 -0.401 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.506 -2.153 -3.574 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.332 -3.490 -3.550 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.005 -3.765 -3.008 1.00 0.00 H new ATOM 383 N ASN A 29 -6.456 -2.387 0.920 1.00 0.00 N ATOM 384 CA ASN A 29 -6.139 -1.995 2.295 1.00 0.00 C ATOM 385 C ASN A 29 -7.335 -1.284 2.957 1.00 0.00 C ATOM 386 O ASN A 29 -7.144 -0.444 3.839 1.00 0.00 O ATOM 387 CB ASN A 29 -4.896 -1.085 2.302 1.00 0.00 C ATOM 388 CG ASN A 29 -3.626 -1.920 2.479 1.00 0.00 C ATOM 389 OD1 ASN A 29 -2.791 -1.612 3.330 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.436 -2.968 1.726 1.00 0.00 N ATOM 0 H ASN A 29 -6.228 -1.685 0.216 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.926 -2.894 2.873 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.843 -0.524 1.369 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.975 -0.356 3.109 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.595 -3.533 1.842 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.128 -3.222 1.021 1.00 0.00 H new ATOM 397 N GLY A 30 -8.567 -1.627 2.537 1.00 0.00 N ATOM 398 CA GLY A 30 -9.768 -1.016 3.104 1.00 0.00 C ATOM 399 C GLY A 30 -10.050 0.374 2.520 1.00 0.00 C ATOM 400 O GLY A 30 -10.818 1.142 3.105 1.00 0.00 O ATOM 0 H GLY A 30 -8.749 -2.320 1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.624 -1.665 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.656 -0.937 4.185 1.00 0.00 H new ATOM 404 N MET A 31 -9.420 0.711 1.383 1.00 0.00 N ATOM 405 CA MET A 31 -9.611 2.026 0.767 1.00 0.00 C ATOM 406 C MET A 31 -9.914 1.899 -0.722 1.00 0.00 C ATOM 407 O MET A 31 -9.924 0.794 -1.271 1.00 0.00 O ATOM 408 CB MET A 31 -8.358 2.881 0.972 1.00 0.00 C ATOM 409 CG MET A 31 -8.054 2.971 2.473 1.00 0.00 C ATOM 410 SD MET A 31 -6.989 4.393 2.805 1.00 0.00 S ATOM 411 CE MET A 31 -5.867 3.568 3.962 1.00 0.00 C ATOM 0 H MET A 31 -8.781 0.096 0.879 1.00 0.00 H new ATOM 0 HA MET A 31 -10.464 2.506 1.247 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.512 2.442 0.442 1.00 0.00 H new ATOM 0 HB3 MET A 31 -8.511 3.878 0.558 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.983 3.063 3.036 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.567 2.056 2.809 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.904 4.079 3.962 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.293 3.597 4.965 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.728 2.531 3.657 1.00 0.00 H new ATOM 421 N CYS A 32 -10.175 3.041 -1.360 1.00 0.00 N ATOM 422 CA CYS A 32 -10.497 3.067 -2.777 1.00 0.00 C ATOM 423 C CYS A 32 -9.227 2.900 -3.625 1.00 0.00 C ATOM 424 O CYS A 32 -8.183 2.502 -3.112 1.00 0.00 O ATOM 425 CB CYS A 32 -11.266 4.370 -3.115 1.00 0.00 C ATOM 426 SG CYS A 32 -10.190 5.833 -3.034 1.00 0.00 S ATOM 0 H CYS A 32 -10.168 3.958 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.147 2.226 -3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.695 4.290 -4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.097 4.492 -2.420 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.796 6.782 -2.385 1.00 0.00 H new ATOM 431 N SER A 33 -9.346 3.169 -4.921 1.00 0.00 N ATOM 432 CA SER A 33 -8.222 3.007 -5.844 1.00 0.00 C ATOM 433 C SER A 33 -7.160 4.105 -5.679 1.00 0.00 C ATOM 434 O SER A 33 -5.963 3.809 -5.632 1.00 0.00 O ATOM 435 CB SER A 33 -8.734 2.998 -7.295 1.00 0.00 C ATOM 436 OG SER A 33 -9.995 3.651 -7.377 1.00 0.00 O ATOM 0 H SER A 33 -10.206 3.500 -5.358 1.00 0.00 H new ATOM 0 HA SER A 33 -7.746 2.056 -5.606 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.015 3.497 -7.945 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.825 1.971 -7.650 1.00 0.00 H new ATOM 0 HG SER A 33 -9.934 4.534 -6.957 1.00 0.00 H new ATOM 442 N VAL A 34 -7.594 5.363 -5.651 1.00 0.00 N ATOM 443 CA VAL A 34 -6.660 6.500 -5.556 1.00 0.00 C ATOM 444 C VAL A 34 -5.905 6.533 -4.225 1.00 0.00 C ATOM 445 O VAL A 34 -4.673 6.534 -4.206 1.00 0.00 O ATOM 446 CB VAL A 34 -7.393 7.844 -5.743 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.366 8.944 -6.028 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.371 7.780 -6.925 1.00 0.00 C ATOM 0 H VAL A 34 -8.578 5.628 -5.692 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.937 6.357 -6.359 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.949 8.057 -4.830 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.880 9.896 -6.161 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.672 9.020 -5.191 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.814 8.700 -6.936 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.874 8.741 -7.034 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.823 7.552 -7.839 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.112 7.002 -6.743 1.00 0.00 H new ATOM 458 N CYS A 35 -6.646 6.587 -3.117 1.00 0.00 N ATOM 459 CA CYS A 35 -6.042 6.653 -1.779 1.00 0.00 C ATOM 460 C CYS A 35 -5.113 5.465 -1.520 1.00 0.00 C ATOM 461 O CYS A 35 -4.086 5.608 -0.854 1.00 0.00 O ATOM 462 CB CYS A 35 -7.134 6.681 -0.699 1.00 0.00 C ATOM 463 SG CYS A 35 -8.228 8.110 -0.946 1.00 0.00 S ATOM 0 H CYS A 35 -7.666 6.586 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.454 7.570 -1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.715 5.759 -0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.677 6.731 0.289 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.190 7.785 -1.757 1.00 0.00 H new ATOM 468 N TYR A 36 -5.481 4.293 -2.052 1.00 0.00 N ATOM 469 CA TYR A 36 -4.678 3.074 -1.876 1.00 0.00 C ATOM 470 C TYR A 36 -3.247 3.272 -2.394 1.00 0.00 C ATOM 471 O TYR A 36 -2.287 2.830 -1.758 1.00 0.00 O ATOM 472 CB TYR A 36 -5.356 1.887 -2.596 1.00 0.00 C ATOM 473 CG TYR A 36 -4.514 0.626 -2.484 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.165 0.121 -1.224 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.072 -0.019 -3.643 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.378 -1.033 -1.129 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.282 -1.168 -3.547 1.00 0.00 C ATOM 478 CZ TYR A 36 -2.935 -1.677 -2.290 1.00 0.00 C ATOM 479 OH TYR A 36 -2.152 -2.809 -2.194 1.00 0.00 O ATOM 0 H TYR A 36 -6.327 4.162 -2.607 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.617 2.855 -0.810 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.341 1.710 -2.164 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.509 2.134 -3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.502 0.621 -0.328 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.341 0.371 -4.613 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.113 -1.427 -0.159 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.939 -1.663 -4.443 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.932 -3.132 -3.093 1.00 0.00 H new ATOM 489 N LYS A 37 -3.116 3.936 -3.538 1.00 0.00 N ATOM 490 CA LYS A 37 -1.803 4.181 -4.119 1.00 0.00 C ATOM 491 C LYS A 37 -1.088 5.268 -3.326 1.00 0.00 C ATOM 492 O LYS A 37 0.098 5.144 -3.017 1.00 0.00 O ATOM 493 CB LYS A 37 -1.943 4.603 -5.587 1.00 0.00 C ATOM 494 CG LYS A 37 -0.679 4.215 -6.360 1.00 0.00 C ATOM 495 CD LYS A 37 -0.918 4.409 -7.867 1.00 0.00 C ATOM 496 CE LYS A 37 -0.679 5.877 -8.265 1.00 0.00 C ATOM 497 NZ LYS A 37 -1.914 6.431 -8.890 1.00 0.00 N ATOM 0 H LYS A 37 -3.897 4.311 -4.077 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.217 3.263 -4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.814 4.122 -6.032 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.104 5.679 -5.652 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.162 4.826 -6.033 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.418 3.177 -6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.251 3.759 -8.434 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.938 4.119 -8.120 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.409 6.463 -7.387 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.156 5.944 -8.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.752 7.423 -9.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.153 5.877 -9.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.700 6.380 -8.211 1.00 0.00 H new ATOM 511 N GLU A 38 -1.817 6.342 -3.014 1.00 0.00 N ATOM 512 CA GLU A 38 -1.253 7.472 -2.268 1.00 0.00 C ATOM 513 C GLU A 38 -0.658 7.053 -0.917 1.00 0.00 C ATOM 514 O GLU A 38 0.388 7.578 -0.523 1.00 0.00 O ATOM 515 CB GLU A 38 -2.329 8.540 -2.032 1.00 0.00 C ATOM 516 CG GLU A 38 -2.512 9.376 -3.302 1.00 0.00 C ATOM 517 CD GLU A 38 -1.344 10.345 -3.460 1.00 0.00 C ATOM 518 OE1 GLU A 38 -1.077 11.080 -2.523 1.00 0.00 O ATOM 519 OE2 GLU A 38 -0.732 10.337 -4.516 1.00 0.00 O ATOM 0 H GLU A 38 -2.799 6.454 -3.266 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.444 7.875 -2.877 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.272 8.066 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.041 9.183 -1.200 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.574 8.722 -4.172 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.450 9.929 -3.252 1.00 0.00 H new ATOM 526 N HIS A 39 -1.320 6.131 -0.199 1.00 0.00 N ATOM 527 CA HIS A 39 -0.802 5.708 1.113 1.00 0.00 C ATOM 528 C HIS A 39 0.254 4.604 0.976 1.00 0.00 C ATOM 529 O HIS A 39 1.201 4.544 1.763 1.00 0.00 O ATOM 530 CB HIS A 39 -1.949 5.328 2.083 1.00 0.00 C ATOM 531 CG HIS A 39 -2.553 3.964 1.822 1.00 0.00 C ATOM 532 ND1 HIS A 39 -3.915 3.798 1.643 1.00 0.00 N ATOM 533 CD2 HIS A 39 -2.022 2.700 1.823 1.00 0.00 C ATOM 534 CE1 HIS A 39 -4.158 2.478 1.563 1.00 0.00 C ATOM 535 NE2 HIS A 39 -3.038 1.763 1.664 1.00 0.00 N ATOM 0 H HIS A 39 -2.186 5.677 -0.491 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.293 6.562 1.560 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.571 5.356 3.105 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.734 6.081 2.013 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -4.609 4.543 1.583 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.973 2.467 1.931 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.141 2.050 1.433 1.00 0.00 H new ATOM 544 N LEU A 40 0.092 3.743 -0.030 1.00 0.00 N ATOM 545 CA LEU A 40 1.049 2.651 -0.271 1.00 0.00 C ATOM 546 C LEU A 40 2.450 3.199 -0.600 1.00 0.00 C ATOM 547 O LEU A 40 3.459 2.558 -0.299 1.00 0.00 O ATOM 548 CB LEU A 40 0.542 1.773 -1.424 1.00 0.00 C ATOM 549 CG LEU A 40 1.395 0.504 -1.549 1.00 0.00 C ATOM 550 CD1 LEU A 40 1.001 -0.492 -0.456 1.00 0.00 C ATOM 551 CD2 LEU A 40 1.158 -0.123 -2.926 1.00 0.00 C ATOM 0 H LEU A 40 -0.686 3.776 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 40 1.129 2.054 0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.500 1.502 -1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.575 2.334 -2.358 1.00 0.00 H new ATOM 0 HG LEU A 40 2.449 0.758 -1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.609 -1.392 -0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.165 -0.042 0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.052 -0.753 -0.564 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.761 -1.026 -3.023 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.104 -0.377 -3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.441 0.587 -3.703 1.00 0.00 H new ATOM 563 N GLN A 41 2.501 4.385 -1.222 1.00 0.00 N ATOM 564 CA GLN A 41 3.779 5.007 -1.591 1.00 0.00 C ATOM 565 C GLN A 41 4.590 5.371 -0.348 1.00 0.00 C ATOM 566 O GLN A 41 5.812 5.212 -0.326 1.00 0.00 O ATOM 567 CB GLN A 41 3.530 6.269 -2.419 1.00 0.00 C ATOM 568 CG GLN A 41 4.791 6.622 -3.213 1.00 0.00 C ATOM 569 CD GLN A 41 4.588 7.939 -3.956 1.00 0.00 C ATOM 570 OE1 GLN A 41 5.429 8.835 -3.876 1.00 0.00 O ATOM 571 NE2 GLN A 41 3.513 8.114 -4.676 1.00 0.00 N ATOM 0 H GLN A 41 1.678 4.930 -1.479 1.00 0.00 H new ATOM 0 HA GLN A 41 4.345 4.286 -2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.693 6.110 -3.099 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.257 7.097 -1.765 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.644 6.703 -2.539 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.019 5.826 -3.922 1.00 0.00 H new ATOM 0 HE21 GLN A 41 2.817 7.371 -4.742 1.00 0.00 H new ATOM 0 HE22 GLN A 41 3.369 8.993 -5.173 1.00 0.00 H new ATOM 580 N ARG A 42 3.899 5.861 0.679 1.00 0.00 N ATOM 581 CA ARG A 42 4.554 6.252 1.925 1.00 0.00 C ATOM 582 C ARG A 42 4.932 5.029 2.763 1.00 0.00 C ATOM 583 O ARG A 42 5.917 5.062 3.506 1.00 0.00 O ATOM 584 CB ARG A 42 3.623 7.159 2.733 1.00 0.00 C ATOM 585 CG ARG A 42 3.336 8.434 1.935 1.00 0.00 C ATOM 586 CD ARG A 42 2.765 9.506 2.871 1.00 0.00 C ATOM 587 NE ARG A 42 1.442 9.103 3.367 1.00 0.00 N ATOM 588 CZ ARG A 42 0.656 9.921 4.097 1.00 0.00 C ATOM 589 NH1 ARG A 42 1.034 11.136 4.430 1.00 0.00 N ATOM 590 NH2 ARG A 42 -0.516 9.497 4.491 1.00 0.00 N ATOM 0 H ARG A 42 2.888 5.996 0.673 1.00 0.00 H new ATOM 0 HA ARG A 42 5.469 6.788 1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.692 6.638 2.954 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.082 7.411 3.689 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.251 8.796 1.466 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.629 8.222 1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.442 9.663 3.710 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.688 10.456 2.342 1.00 0.00 H new ATOM 0 HE ARG A 42 1.104 8.165 3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.946 11.485 4.135 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.415 11.729 4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.827 8.557 4.246 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.119 10.106 5.043 1.00 0.00 H new ATOM 604 N GLN A 43 4.143 3.957 2.644 1.00 0.00 N ATOM 605 CA GLN A 43 4.402 2.733 3.401 1.00 0.00 C ATOM 606 C GLN A 43 5.560 1.946 2.782 1.00 0.00 C ATOM 607 O GLN A 43 6.380 1.371 3.506 1.00 0.00 O ATOM 608 CB GLN A 43 3.122 1.869 3.431 1.00 0.00 C ATOM 609 CG GLN A 43 2.629 1.701 4.872 1.00 0.00 C ATOM 610 CD GLN A 43 1.924 2.971 5.334 1.00 0.00 C ATOM 611 OE1 GLN A 43 0.836 3.287 4.853 1.00 0.00 O ATOM 612 NE2 GLN A 43 2.482 3.724 6.242 1.00 0.00 N ATOM 0 H GLN A 43 3.326 3.913 2.035 1.00 0.00 H new ATOM 0 HA GLN A 43 4.683 3.000 4.420 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.345 2.336 2.826 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.324 0.892 2.992 1.00 0.00 H new ATOM 0 HG2 GLN A 43 1.947 0.853 4.935 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.470 1.483 5.530 1.00 0.00 H new ATOM 0 HE21 GLN A 43 3.384 3.460 6.639 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.016 4.576 6.554 1.00 0.00 H new