USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 15 CYS SG : rot 100:sc= -0.33 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.405 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -7.32! C(o=-11!,f=-15!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.05! C(o=-11!,f=-11!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -153:sc= -0.467 (180deg=-1.51!) USER MOD Set 2.2: A 16 ASN : amide:sc=-0.000534 X(o=-0.47,f=-0.47) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.0817 X(o=-0.082,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.55! C(o=-2.6!,f=-3.7!) USER MOD Single : A 29 SER OG : rot -41:sc= 0.303 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.794 -3.682 -0.519 1.00 0.00 N ATOM 149 CA PHE A 13 -6.870 -2.571 -0.319 1.00 0.00 C ATOM 150 C PHE A 13 -5.612 -3.035 0.408 1.00 0.00 C ATOM 151 O PHE A 13 -5.680 -3.556 1.521 1.00 0.00 O ATOM 152 CB PHE A 13 -7.548 -1.453 0.474 1.00 0.00 C ATOM 153 CG PHE A 13 -8.874 -1.033 -0.094 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.939 -0.134 -1.146 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.056 -1.539 0.424 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.158 0.253 -1.670 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.278 -1.155 -0.096 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.328 -0.259 -1.145 1.00 0.00 C ATOM 0 HA PHE A 13 -6.582 -2.189 -1.298 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.691 -1.784 1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.885 -0.588 0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.027 0.269 -1.561 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.022 -2.242 1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.195 0.955 -2.490 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.192 -1.555 0.318 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.281 0.041 -1.555 1.00 0.00 H new ATOM 168 N LYS A 14 -4.462 -2.843 -0.230 1.00 0.00 N ATOM 169 CA LYS A 14 -3.187 -3.240 0.354 1.00 0.00 C ATOM 170 C LYS A 14 -2.158 -2.121 0.226 1.00 0.00 C ATOM 171 O LYS A 14 -1.929 -1.596 -0.864 1.00 0.00 O ATOM 172 CB LYS A 14 -2.664 -4.508 -0.324 1.00 0.00 C ATOM 173 CG LYS A 14 -1.511 -5.163 0.416 1.00 0.00 C ATOM 174 CD LYS A 14 -0.578 -5.891 -0.537 1.00 0.00 C ATOM 175 CE LYS A 14 0.471 -4.953 -1.114 1.00 0.00 C ATOM 176 NZ LYS A 14 -0.044 -4.204 -2.293 1.00 0.00 N ATOM 0 H LYS A 14 -4.387 -2.414 -1.153 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.349 -3.442 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.480 -5.225 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.342 -4.262 -1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.952 -4.405 0.965 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.902 -5.866 1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.086 -6.710 -0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.157 -6.334 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.789 -4.248 -0.346 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.351 -5.527 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.749 -3.950 -2.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.718 -4.799 -2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.523 -3.338 -1.972 1.00 0.00 H new ATOM 190 N CYS A 15 -1.539 -1.761 1.346 1.00 0.00 N ATOM 191 CA CYS A 15 -0.533 -0.705 1.359 1.00 0.00 C ATOM 192 C CYS A 15 0.719 -1.138 0.602 1.00 0.00 C ATOM 193 O CYS A 15 1.406 -2.076 1.004 1.00 0.00 O ATOM 194 CB CYS A 15 -0.171 -0.335 2.798 1.00 0.00 C ATOM 195 SG CYS A 15 0.984 1.066 2.937 1.00 0.00 S ATOM 0 H CYS A 15 -1.717 -2.185 2.256 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.953 0.169 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.085 -0.094 3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.269 -1.205 3.286 1.00 0.00 H new ATOM 0 HG CYS A 15 0.321 2.148 3.218 1.00 0.00 H new ATOM 200 N ASN A 16 1.010 -0.447 -0.495 1.00 0.00 N ATOM 201 CA ASN A 16 2.179 -0.759 -1.308 1.00 0.00 C ATOM 202 C ASN A 16 3.453 -0.232 -0.655 1.00 0.00 C ATOM 203 O ASN A 16 4.561 -0.579 -1.063 1.00 0.00 O ATOM 204 CB ASN A 16 2.027 -0.163 -2.709 1.00 0.00 C ATOM 205 CG ASN A 16 2.980 -0.786 -3.710 1.00 0.00 C ATOM 206 OD1 ASN A 16 3.963 -0.166 -4.117 1.00 0.00 O ATOM 207 ND2 ASN A 16 2.694 -2.019 -4.111 1.00 0.00 N ATOM 0 H ASN A 16 0.452 0.333 -0.841 1.00 0.00 H new ATOM 0 HA ASN A 16 2.255 -1.843 -1.388 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.002 -0.304 -3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.203 0.912 -2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.300 -2.490 -4.783 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.869 -2.495 -3.747 1.00 0.00 H new ATOM 214 N GLU A 17 3.286 0.608 0.362 1.00 0.00 N ATOM 215 CA GLU A 17 4.422 1.183 1.072 1.00 0.00 C ATOM 216 C GLU A 17 5.067 0.152 1.993 1.00 0.00 C ATOM 217 O GLU A 17 6.292 0.077 2.100 1.00 0.00 O ATOM 218 CB GLU A 17 3.981 2.403 1.884 1.00 0.00 C ATOM 219 CG GLU A 17 3.157 3.400 1.086 1.00 0.00 C ATOM 220 CD GLU A 17 3.062 4.753 1.764 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.073 5.486 1.769 1.00 0.00 O ATOM 222 OE2 GLU A 17 1.977 5.079 2.289 1.00 0.00 O ATOM 0 H GLU A 17 2.375 0.905 0.712 1.00 0.00 H new ATOM 0 HA GLU A 17 5.159 1.495 0.332 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.398 2.067 2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.865 2.906 2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.600 3.523 0.098 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.154 3.001 0.938 1.00 0.00 H new ATOM 229 N CYS A 18 4.234 -0.642 2.658 1.00 0.00 N ATOM 230 CA CYS A 18 4.721 -1.669 3.571 1.00 0.00 C ATOM 231 C CYS A 18 4.159 -3.038 3.199 1.00 0.00 C ATOM 232 O CYS A 18 4.866 -4.044 3.241 1.00 0.00 O ATOM 233 CB CYS A 18 4.339 -1.322 5.011 1.00 0.00 C ATOM 234 SG CYS A 18 2.545 -1.165 5.287 1.00 0.00 S ATOM 0 H CYS A 18 3.218 -0.594 2.581 1.00 0.00 H new ATOM 0 HA CYS A 18 5.807 -1.708 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.732 -2.092 5.675 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.822 -0.385 5.288 1.00 0.00 H new ATOM 0 HG CYS A 18 2.027 -0.415 4.360 1.00 0.00 H new ATOM 239 N GLY A 19 2.880 -3.068 2.834 1.00 0.00 N ATOM 240 CA GLY A 19 2.245 -4.317 2.460 1.00 0.00 C ATOM 241 C GLY A 19 1.033 -4.630 3.316 1.00 0.00 C ATOM 242 O GLY A 19 0.500 -5.739 3.269 1.00 0.00 O ATOM 0 H GLY A 19 2.273 -2.249 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.944 -4.269 1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.967 -5.129 2.547 1.00 0.00 H new ATOM 246 N LYS A 20 0.596 -3.651 4.101 1.00 0.00 N ATOM 247 CA LYS A 20 -0.560 -3.826 4.971 1.00 0.00 C ATOM 248 C LYS A 20 -1.832 -4.030 4.153 1.00 0.00 C ATOM 249 O LYS A 20 -1.831 -3.865 2.933 1.00 0.00 O ATOM 250 CB LYS A 20 -0.721 -2.613 5.890 1.00 0.00 C ATOM 251 CG LYS A 20 0.024 -2.744 7.207 1.00 0.00 C ATOM 252 CD LYS A 20 -0.675 -1.984 8.321 1.00 0.00 C ATOM 253 CE LYS A 20 -0.208 -2.450 9.692 1.00 0.00 C ATOM 254 NZ LYS A 20 -1.081 -1.932 10.781 1.00 0.00 N ATOM 0 H LYS A 20 1.026 -2.727 4.152 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.394 -4.715 5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.367 -1.724 5.369 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.781 -2.461 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.104 -3.797 7.478 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.040 -2.367 7.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.481 -0.917 8.213 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.753 -2.122 8.236 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.199 -3.540 9.721 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.817 -2.118 9.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.730 -2.272 11.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.070 -0.892 10.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.054 -2.270 10.636 1.00 0.00 H new ATOM 268 N THR A 21 -2.916 -4.388 4.833 1.00 0.00 N ATOM 269 CA THR A 21 -4.194 -4.614 4.169 1.00 0.00 C ATOM 270 C THR A 21 -5.349 -4.060 4.996 1.00 0.00 C ATOM 271 O THR A 21 -5.350 -4.158 6.223 1.00 0.00 O ATOM 272 CB THR A 21 -4.436 -6.113 3.911 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.610 -6.803 5.154 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.273 -6.725 3.144 1.00 0.00 C ATOM 0 H THR A 21 -2.935 -4.528 5.843 1.00 0.00 H new ATOM 0 HA THR A 21 -4.150 -4.091 3.214 1.00 0.00 H new ATOM 0 HB THR A 21 -5.340 -6.214 3.311 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.765 -7.755 4.981 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.467 -7.784 2.974 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.162 -6.218 2.186 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.356 -6.612 3.723 1.00 0.00 H new ATOM 282 N PHE A 22 -6.331 -3.477 4.317 1.00 0.00 N ATOM 283 CA PHE A 22 -7.492 -2.907 4.989 1.00 0.00 C ATOM 284 C PHE A 22 -8.771 -3.199 4.209 1.00 0.00 C ATOM 285 O PHE A 22 -8.826 -3.012 2.994 1.00 0.00 O ATOM 286 CB PHE A 22 -7.319 -1.396 5.158 1.00 0.00 C ATOM 287 CG PHE A 22 -5.957 -1.000 5.655 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.848 -1.103 4.830 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.787 -0.526 6.945 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.594 -0.741 5.285 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.535 -0.161 7.405 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.438 -0.268 6.573 1.00 0.00 C ATOM 0 H PHE A 22 -6.346 -3.387 3.301 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.574 -3.369 5.973 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.504 -0.908 4.201 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.072 -1.028 5.854 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.965 -1.470 3.821 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.642 -0.440 7.599 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.737 -0.828 4.634 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.415 0.207 8.413 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.459 0.018 6.929 1.00 0.00 H new ATOM 302 N SER A 23 -9.796 -3.660 4.918 1.00 0.00 N ATOM 303 CA SER A 23 -11.073 -3.983 4.292 1.00 0.00 C ATOM 304 C SER A 23 -11.598 -2.799 3.486 1.00 0.00 C ATOM 305 O SER A 23 -12.021 -2.953 2.340 1.00 0.00 O ATOM 306 CB SER A 23 -12.098 -4.386 5.355 1.00 0.00 C ATOM 307 OG SER A 23 -13.176 -5.103 4.778 1.00 0.00 O ATOM 0 H SER A 23 -9.768 -3.818 5.925 1.00 0.00 H new ATOM 0 HA SER A 23 -10.915 -4.821 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.615 -4.999 6.116 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.476 -3.495 5.856 1.00 0.00 H new ATOM 0 HG SER A 23 -13.816 -5.350 5.478 1.00 0.00 H new ATOM 313 N HIS A 24 -11.568 -1.618 4.094 1.00 0.00 N ATOM 314 CA HIS A 24 -12.040 -0.406 3.433 1.00 0.00 C ATOM 315 C HIS A 24 -10.867 0.448 2.961 1.00 0.00 C ATOM 316 O HIS A 24 -9.741 0.288 3.432 1.00 0.00 O ATOM 317 CB HIS A 24 -12.927 0.404 4.379 1.00 0.00 C ATOM 318 CG HIS A 24 -14.377 0.039 4.300 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.154 -0.201 5.414 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.192 -0.126 3.232 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.384 -0.499 5.034 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.433 -0.460 3.715 1.00 0.00 N ATOM 0 H HIS A 24 -11.222 -1.474 5.043 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.625 -0.702 2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.580 0.260 5.402 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.815 1.464 4.151 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.917 -0.016 2.193 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.209 -0.734 5.690 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.259 -0.648 3.147 1.00 0.00 H new ATOM 330 N SER A 25 -11.138 1.354 2.027 1.00 0.00 N ATOM 331 CA SER A 25 -10.104 2.230 1.488 1.00 0.00 C ATOM 332 C SER A 25 -9.712 3.297 2.505 1.00 0.00 C ATOM 333 O SER A 25 -8.538 3.446 2.844 1.00 0.00 O ATOM 334 CB SER A 25 -10.590 2.892 0.197 1.00 0.00 C ATOM 335 OG SER A 25 -9.547 3.625 -0.423 1.00 0.00 O ATOM 0 H SER A 25 -12.065 1.501 1.628 1.00 0.00 H new ATOM 0 HA SER A 25 -9.226 1.623 1.268 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.961 2.130 -0.489 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.425 3.557 0.417 1.00 0.00 H new ATOM 0 HG SER A 25 -9.882 4.037 -1.247 1.00 0.00 H new ATOM 341 N ALA A 26 -10.704 4.038 2.988 1.00 0.00 N ATOM 342 CA ALA A 26 -10.464 5.091 3.967 1.00 0.00 C ATOM 343 C ALA A 26 -9.329 4.713 4.913 1.00 0.00 C ATOM 344 O ALA A 26 -8.482 5.543 5.245 1.00 0.00 O ATOM 345 CB ALA A 26 -11.735 5.379 4.753 1.00 0.00 C ATOM 0 H ALA A 26 -11.681 3.928 2.717 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.169 5.993 3.430 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.542 6.167 5.481 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.521 5.701 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.054 4.476 5.273 1.00 0.00 H new ATOM 351 N HIS A 27 -9.318 3.456 5.344 1.00 0.00 N ATOM 352 CA HIS A 27 -8.286 2.968 6.252 1.00 0.00 C ATOM 353 C HIS A 27 -6.911 3.026 5.593 1.00 0.00 C ATOM 354 O HIS A 27 -5.962 3.570 6.160 1.00 0.00 O ATOM 355 CB HIS A 27 -8.595 1.535 6.687 1.00 0.00 C ATOM 356 CG HIS A 27 -9.923 1.388 7.364 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.898 0.517 6.927 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.435 2.008 8.453 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.953 0.607 7.718 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.697 1.505 8.652 1.00 0.00 N ATOM 0 H HIS A 27 -10.012 2.757 5.079 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.276 3.613 7.131 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.568 0.885 5.813 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.812 1.192 7.363 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.943 2.759 9.053 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.868 0.043 7.618 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.334 1.780 9.400 1.00 0.00 H new ATOM 368 N LEU A 28 -6.810 2.463 4.395 1.00 0.00 N ATOM 369 CA LEU A 28 -5.551 2.450 3.658 1.00 0.00 C ATOM 370 C LEU A 28 -5.031 3.868 3.444 1.00 0.00 C ATOM 371 O LEU A 28 -3.937 4.213 3.889 1.00 0.00 O ATOM 372 CB LEU A 28 -5.733 1.752 2.310 1.00 0.00 C ATOM 373 CG LEU A 28 -4.593 1.925 1.305 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.289 1.396 1.881 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.924 1.222 -0.003 1.00 0.00 C ATOM 0 H LEU A 28 -7.585 2.009 3.912 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.819 1.899 4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.872 0.686 2.491 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.652 2.120 1.854 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.472 2.989 1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.489 1.527 1.152 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.044 1.944 2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.397 0.337 2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.102 1.356 -0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.073 0.158 0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.835 1.648 -0.425 1.00 0.00 H new ATOM 387 N SER A 29 -5.825 4.687 2.761 1.00 0.00 N ATOM 388 CA SER A 29 -5.444 6.067 2.486 1.00 0.00 C ATOM 389 C SER A 29 -4.939 6.754 3.751 1.00 0.00 C ATOM 390 O SER A 29 -3.962 7.502 3.718 1.00 0.00 O ATOM 391 CB SER A 29 -6.633 6.841 1.911 1.00 0.00 C ATOM 392 OG SER A 29 -7.621 7.067 2.901 1.00 0.00 O ATOM 0 H SER A 29 -6.736 4.418 2.388 1.00 0.00 H new ATOM 0 HA SER A 29 -4.637 6.056 1.753 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.290 7.795 1.510 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.067 6.284 1.081 1.00 0.00 H new ATOM 0 HG SER A 29 -7.721 6.263 3.453 1.00 0.00 H new ATOM 398 N LYS A 30 -5.614 6.495 4.866 1.00 0.00 N ATOM 399 CA LYS A 30 -5.235 7.085 6.145 1.00 0.00 C ATOM 400 C LYS A 30 -3.914 6.507 6.641 1.00 0.00 C ATOM 401 O LYS A 30 -3.029 7.242 7.081 1.00 0.00 O ATOM 402 CB LYS A 30 -6.331 6.847 7.185 1.00 0.00 C ATOM 403 CG LYS A 30 -6.260 7.792 8.371 1.00 0.00 C ATOM 404 CD LYS A 30 -7.526 7.731 9.210 1.00 0.00 C ATOM 405 CE LYS A 30 -7.444 6.637 10.264 1.00 0.00 C ATOM 406 NZ LYS A 30 -6.799 7.121 11.516 1.00 0.00 N ATOM 0 H LYS A 30 -6.427 5.880 4.910 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.109 8.158 5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.304 6.952 6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.262 5.820 7.545 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.400 7.537 8.990 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.106 8.811 8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.689 8.693 9.695 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.384 7.551 8.563 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.447 6.273 10.489 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.880 5.792 9.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.762 6.347 12.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.833 7.444 11.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.351 7.910 11.908 1.00 0.00 H new ATOM 420 N HIS A 31 -3.786 5.186 6.567 1.00 0.00 N ATOM 421 CA HIS A 31 -2.571 4.509 7.007 1.00 0.00 C ATOM 422 C HIS A 31 -1.383 4.902 6.134 1.00 0.00 C ATOM 423 O HIS A 31 -0.232 4.647 6.486 1.00 0.00 O ATOM 424 CB HIS A 31 -2.766 2.993 6.971 1.00 0.00 C ATOM 425 CG HIS A 31 -1.484 2.228 6.843 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.734 1.829 7.929 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.822 1.787 5.748 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.335 1.177 7.508 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.305 1.138 6.188 1.00 0.00 N ATOM 0 H HIS A 31 -4.509 4.563 6.206 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.363 4.817 8.032 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.278 2.679 7.881 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.417 2.738 6.135 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.124 1.921 4.720 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.102 0.749 8.136 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.006 0.697 5.592 1.00 0.00 H new ATOM 437 N GLN A 32 -1.672 5.524 4.995 1.00 0.00 N ATOM 438 CA GLN A 32 -0.627 5.950 4.072 1.00 0.00 C ATOM 439 C GLN A 32 0.018 7.249 4.543 1.00 0.00 C ATOM 440 O GLN A 32 1.212 7.471 4.339 1.00 0.00 O ATOM 441 CB GLN A 32 -1.203 6.133 2.666 1.00 0.00 C ATOM 442 CG GLN A 32 -1.472 4.823 1.944 1.00 0.00 C ATOM 443 CD GLN A 32 -1.379 4.957 0.437 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.820 5.953 -0.138 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.802 3.953 -0.213 1.00 0.00 N ATOM 0 H GLN A 32 -2.620 5.744 4.690 1.00 0.00 H new ATOM 0 HA GLN A 32 0.138 5.174 4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.132 6.698 2.734 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.510 6.729 2.073 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.758 4.073 2.283 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.465 4.462 2.212 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.450 3.146 0.303 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.710 3.988 -1.228 1.00 0.00 H new ATOM 454 N LEU A 33 -0.779 8.105 5.173 1.00 0.00 N ATOM 455 CA LEU A 33 -0.285 9.383 5.673 1.00 0.00 C ATOM 456 C LEU A 33 0.815 9.175 6.709 1.00 0.00 C ATOM 457 O LEU A 33 1.588 10.088 7.000 1.00 0.00 O ATOM 458 CB LEU A 33 -1.431 10.190 6.286 1.00 0.00 C ATOM 459 CG LEU A 33 -2.630 10.454 5.373 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.882 10.711 6.197 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.347 11.629 4.448 1.00 0.00 C ATOM 0 H LEU A 33 -1.770 7.937 5.350 1.00 0.00 H new ATOM 0 HA LEU A 33 0.133 9.936 4.832 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.784 9.665 7.174 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.035 11.149 6.619 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.799 9.568 4.761 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.724 10.897 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.095 9.840 6.817 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.725 11.581 6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.210 11.803 3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.152 12.521 5.043 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.476 11.406 3.832 1.00 0.00 H new ATOM 473 N ILE A 34 0.881 7.967 7.259 1.00 0.00 N ATOM 474 CA ILE A 34 1.889 7.638 8.260 1.00 0.00 C ATOM 475 C ILE A 34 3.258 7.443 7.617 1.00 0.00 C ATOM 476 O ILE A 34 4.289 7.721 8.230 1.00 0.00 O ATOM 477 CB ILE A 34 1.514 6.364 9.039 1.00 0.00 C ATOM 478 CG1 ILE A 34 1.980 5.120 8.281 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.013 6.313 9.279 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.331 3.841 8.761 1.00 0.00 C ATOM 0 H ILE A 34 0.249 7.200 7.029 1.00 0.00 H new ATOM 0 HA ILE A 34 1.932 8.478 8.953 1.00 0.00 H new ATOM 0 HB ILE A 34 2.017 6.386 10.006 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.767 5.250 7.220 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.062 5.028 8.380 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.237 5.407 9.831 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.293 7.185 9.857 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.509 6.310 8.322 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.709 3.001 8.179 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.565 3.687 9.814 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.250 3.912 8.636 1.00 0.00 H new ATOM 492 N HIS A 35 3.260 6.964 6.376 1.00 0.00 N ATOM 493 CA HIS A 35 4.503 6.734 5.648 1.00 0.00 C ATOM 494 C HIS A 35 5.126 8.054 5.204 1.00 0.00 C ATOM 495 O HIS A 35 6.347 8.174 5.109 1.00 0.00 O ATOM 496 CB HIS A 35 4.249 5.842 4.433 1.00 0.00 C ATOM 497 CG HIS A 35 4.132 4.388 4.770 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.169 3.654 5.307 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.092 3.530 4.646 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.772 2.409 5.497 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.515 2.307 5.104 1.00 0.00 N ATOM 0 H HIS A 35 2.416 6.728 5.855 1.00 0.00 H new ATOM 0 HA HIS A 35 5.200 6.232 6.319 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.333 6.167 3.940 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.061 5.976 3.718 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.111 3.764 4.259 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.373 1.610 5.905 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.951 1.458 5.136 1.00 0.00 H new