USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 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 110:sc= 0.521 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.673 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.89! C(o=-7.5!,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.83 X(o=-7.5,f=-7.6) USER MOD Set 2.1: A 23 SER OG : rot 180:sc= -0.212 USER MOD Set 2.2: A 24 HIS : no HD1:sc= 0 X(o=-0.21,f=-0.21) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.13) 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 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.633 K(o=-0.63,f=-1.7) USER MOD Single : A 29 SER OG : rot -25:sc= 0.24 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.207 X(o=-0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.844 -3.698 -0.523 1.00 0.00 N ATOM 149 CA PHE A 13 -6.898 -2.605 -0.328 1.00 0.00 C ATOM 150 C PHE A 13 -5.638 -3.096 0.378 1.00 0.00 C ATOM 151 O PHE A 13 -5.706 -3.685 1.457 1.00 0.00 O ATOM 152 CB PHE A 13 -7.546 -1.481 0.482 1.00 0.00 C ATOM 153 CG PHE A 13 -8.868 -1.029 -0.069 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.923 -0.164 -1.150 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.055 -1.469 0.493 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.139 0.254 -1.659 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.273 -1.055 -0.011 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.315 -0.193 -1.090 1.00 0.00 C ATOM 0 HA PHE A 13 -6.617 -2.221 -1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.686 -1.818 1.509 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.866 -0.630 0.516 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.006 0.188 -1.600 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.028 -2.144 1.336 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.169 0.930 -2.501 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.191 -1.405 0.438 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.266 0.130 -1.488 1.00 0.00 H new ATOM 168 N LYS A 14 -4.487 -2.849 -0.239 1.00 0.00 N ATOM 169 CA LYS A 14 -3.210 -3.263 0.328 1.00 0.00 C ATOM 170 C LYS A 14 -2.171 -2.153 0.200 1.00 0.00 C ATOM 171 O LYS A 14 -1.931 -1.637 -0.892 1.00 0.00 O ATOM 172 CB LYS A 14 -2.706 -4.530 -0.368 1.00 0.00 C ATOM 173 CG LYS A 14 -1.375 -5.029 0.167 1.00 0.00 C ATOM 174 CD LYS A 14 -0.575 -5.745 -0.908 1.00 0.00 C ATOM 175 CE LYS A 14 0.509 -6.624 -0.304 1.00 0.00 C ATOM 176 NZ LYS A 14 0.959 -7.681 -1.252 1.00 0.00 N ATOM 0 H LYS A 14 -4.413 -2.363 -1.133 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.363 -3.473 1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.451 -5.317 -0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.608 -4.334 -1.436 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.798 -4.188 0.552 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.549 -5.706 1.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.244 -6.356 -1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.121 -5.011 -1.574 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.360 -6.006 -0.018 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.133 -7.090 0.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.698 -8.259 -0.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.152 -8.287 -1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.341 -7.237 -2.111 1.00 0.00 H new ATOM 190 N CYS A 15 -1.557 -1.791 1.321 1.00 0.00 N ATOM 191 CA CYS A 15 -0.544 -0.744 1.335 1.00 0.00 C ATOM 192 C CYS A 15 0.706 -1.186 0.579 1.00 0.00 C ATOM 193 O CYS A 15 1.349 -2.169 0.944 1.00 0.00 O ATOM 194 CB CYS A 15 -0.179 -0.376 2.775 1.00 0.00 C ATOM 195 SG CYS A 15 0.950 1.046 2.916 1.00 0.00 S ATOM 0 H CYS A 15 -1.744 -2.208 2.233 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.958 0.133 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.094 -0.156 3.325 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.281 -1.240 3.254 1.00 0.00 H new ATOM 0 HG CYS A 15 0.308 2.062 3.412 1.00 0.00 H new ATOM 200 N ASN A 16 1.044 -0.451 -0.476 1.00 0.00 N ATOM 201 CA ASN A 16 2.217 -0.767 -1.283 1.00 0.00 C ATOM 202 C ASN A 16 3.488 -0.242 -0.625 1.00 0.00 C ATOM 203 O ASN A 16 4.596 -0.623 -1.001 1.00 0.00 O ATOM 204 CB ASN A 16 2.071 -0.172 -2.685 1.00 0.00 C ATOM 205 CG ASN A 16 2.944 -0.877 -3.706 1.00 0.00 C ATOM 206 OD1 ASN A 16 2.890 -2.098 -3.847 1.00 0.00 O ATOM 207 ND2 ASN A 16 3.754 -0.107 -4.423 1.00 0.00 N ATOM 0 H ASN A 16 0.523 0.367 -0.792 1.00 0.00 H new ATOM 0 HA ASN A 16 2.292 -1.852 -1.361 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.028 -0.235 -2.997 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.332 0.886 -2.657 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.365 -0.524 -5.125 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.765 0.902 -4.272 1.00 0.00 H new ATOM 214 N GLU A 17 3.320 0.634 0.361 1.00 0.00 N ATOM 215 CA GLU A 17 4.455 1.212 1.071 1.00 0.00 C ATOM 216 C GLU A 17 5.086 0.188 2.010 1.00 0.00 C ATOM 217 O GLU A 17 6.309 0.112 2.132 1.00 0.00 O ATOM 218 CB GLU A 17 4.015 2.445 1.864 1.00 0.00 C ATOM 219 CG GLU A 17 3.109 3.380 1.081 1.00 0.00 C ATOM 220 CD GLU A 17 2.912 4.715 1.772 1.00 0.00 C ATOM 221 OE1 GLU A 17 3.889 5.489 1.857 1.00 0.00 O ATOM 222 OE2 GLU A 17 1.782 4.986 2.229 1.00 0.00 O ATOM 0 H GLU A 17 2.409 0.959 0.686 1.00 0.00 H new ATOM 0 HA GLU A 17 5.199 1.511 0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.496 2.120 2.766 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.900 2.995 2.186 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.534 3.547 0.091 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.139 2.904 0.936 1.00 0.00 H new ATOM 229 N CYS A 18 4.244 -0.597 2.673 1.00 0.00 N ATOM 230 CA CYS A 18 4.717 -1.615 3.603 1.00 0.00 C ATOM 231 C CYS A 18 4.192 -2.994 3.213 1.00 0.00 C ATOM 232 O CYS A 18 4.923 -3.982 3.252 1.00 0.00 O ATOM 233 CB CYS A 18 4.281 -1.276 5.030 1.00 0.00 C ATOM 234 SG CYS A 18 2.476 -1.171 5.250 1.00 0.00 S ATOM 0 H CYS A 18 3.229 -0.547 2.583 1.00 0.00 H new ATOM 0 HA CYS A 18 5.806 -1.634 3.558 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.676 -2.032 5.709 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.728 -0.324 5.319 1.00 0.00 H new ATOM 0 HG CYS A 18 1.979 -0.349 4.374 1.00 0.00 H new ATOM 239 N GLY A 19 2.917 -3.051 2.837 1.00 0.00 N ATOM 240 CA GLY A 19 2.315 -4.312 2.446 1.00 0.00 C ATOM 241 C GLY A 19 1.122 -4.676 3.306 1.00 0.00 C ATOM 242 O GLY A 19 0.657 -5.816 3.287 1.00 0.00 O ATOM 0 H GLY A 19 2.291 -2.246 2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.003 -4.254 1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.062 -5.103 2.512 1.00 0.00 H new ATOM 246 N LYS A 20 0.623 -3.706 4.065 1.00 0.00 N ATOM 247 CA LYS A 20 -0.524 -3.929 4.937 1.00 0.00 C ATOM 248 C LYS A 20 -1.795 -4.139 4.121 1.00 0.00 C ATOM 249 O LYS A 20 -1.775 -4.072 2.892 1.00 0.00 O ATOM 250 CB LYS A 20 -0.705 -2.744 5.889 1.00 0.00 C ATOM 251 CG LYS A 20 0.051 -2.894 7.198 1.00 0.00 C ATOM 252 CD LYS A 20 -0.552 -2.030 8.292 1.00 0.00 C ATOM 253 CE LYS A 20 0.091 -2.310 9.642 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.818 -1.967 10.771 1.00 0.00 N ATOM 0 H LYS A 20 0.996 -2.757 4.094 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.336 -4.830 5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.373 -1.834 5.390 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.766 -2.621 6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.038 -3.939 7.509 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.095 -2.619 7.050 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.424 -0.978 8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.624 -2.215 8.353 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.364 -3.364 9.703 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.013 -1.736 9.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.343 -2.172 11.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.059 -0.956 10.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.688 -2.533 10.701 1.00 0.00 H new ATOM 268 N THR A 21 -2.902 -4.391 4.813 1.00 0.00 N ATOM 269 CA THR A 21 -4.183 -4.610 4.153 1.00 0.00 C ATOM 270 C THR A 21 -5.334 -4.063 4.990 1.00 0.00 C ATOM 271 O THR A 21 -5.325 -4.166 6.217 1.00 0.00 O ATOM 272 CB THR A 21 -4.427 -6.106 3.881 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.444 -6.832 5.115 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.349 -6.673 2.969 1.00 0.00 C ATOM 0 H THR A 21 -2.937 -4.448 5.831 1.00 0.00 H new ATOM 0 HA THR A 21 -4.143 -4.077 3.203 1.00 0.00 H new ATOM 0 HB THR A 21 -5.392 -6.210 3.385 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.601 -7.782 4.933 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.542 -7.731 2.791 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.357 -6.138 2.019 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.374 -6.557 3.442 1.00 0.00 H new ATOM 282 N PHE A 22 -6.323 -3.482 4.320 1.00 0.00 N ATOM 283 CA PHE A 22 -7.482 -2.919 5.003 1.00 0.00 C ATOM 284 C PHE A 22 -8.767 -3.229 4.241 1.00 0.00 C ATOM 285 O PHE A 22 -8.798 -3.182 3.011 1.00 0.00 O ATOM 286 CB PHE A 22 -7.321 -1.405 5.160 1.00 0.00 C ATOM 287 CG PHE A 22 -5.976 -0.997 5.688 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.859 -1.024 4.869 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.828 -0.585 7.003 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.619 -0.649 5.353 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.592 -0.209 7.492 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.486 -0.240 6.665 1.00 0.00 C ATOM 0 H PHE A 22 -6.345 -3.389 3.305 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.548 -3.375 5.991 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.483 -0.928 4.193 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.094 -1.033 5.832 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.958 -1.341 3.841 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.690 -0.558 7.653 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.755 -0.676 4.705 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.491 0.109 8.519 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.519 0.055 7.044 1.00 0.00 H new ATOM 302 N SER A 23 -9.824 -3.547 4.980 1.00 0.00 N ATOM 303 CA SER A 23 -11.111 -3.869 4.375 1.00 0.00 C ATOM 304 C SER A 23 -11.611 -2.714 3.513 1.00 0.00 C ATOM 305 O SER A 23 -12.009 -2.907 2.364 1.00 0.00 O ATOM 306 CB SER A 23 -12.141 -4.195 5.458 1.00 0.00 C ATOM 307 OG SER A 23 -12.473 -3.041 6.210 1.00 0.00 O ATOM 0 H SER A 23 -9.815 -3.589 5.999 1.00 0.00 H new ATOM 0 HA SER A 23 -10.976 -4.743 3.738 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.040 -4.604 4.998 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.745 -4.964 6.121 1.00 0.00 H new ATOM 0 HG SER A 23 -13.134 -3.276 6.894 1.00 0.00 H new ATOM 313 N HIS A 24 -11.588 -1.510 4.077 1.00 0.00 N ATOM 314 CA HIS A 24 -12.038 -0.322 3.362 1.00 0.00 C ATOM 315 C HIS A 24 -10.852 0.535 2.930 1.00 0.00 C ATOM 316 O HIS A 24 -9.754 0.412 3.474 1.00 0.00 O ATOM 317 CB HIS A 24 -12.983 0.501 4.239 1.00 0.00 C ATOM 318 CG HIS A 24 -14.424 0.121 4.087 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.063 -0.759 4.934 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.351 0.509 3.180 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.321 -0.898 4.554 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.521 -0.138 3.492 1.00 0.00 N ATOM 0 H HIS A 24 -11.262 -1.332 5.027 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.573 -0.647 2.470 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.693 0.382 5.283 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.866 1.557 3.994 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.199 1.199 2.363 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.060 -1.526 5.030 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.402 -0.047 2.986 1.00 0.00 H new ATOM 330 N SER A 25 -11.079 1.401 1.948 1.00 0.00 N ATOM 331 CA SER A 25 -10.028 2.275 1.440 1.00 0.00 C ATOM 332 C SER A 25 -9.655 3.334 2.473 1.00 0.00 C ATOM 333 O SER A 25 -8.484 3.501 2.811 1.00 0.00 O ATOM 334 CB SER A 25 -10.478 2.948 0.142 1.00 0.00 C ATOM 335 OG SER A 25 -9.384 3.558 -0.522 1.00 0.00 O ATOM 0 H SER A 25 -11.982 1.516 1.488 1.00 0.00 H new ATOM 0 HA SER A 25 -9.148 1.664 1.238 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.939 2.209 -0.513 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.238 3.698 0.362 1.00 0.00 H new ATOM 0 HG SER A 25 -9.697 3.980 -1.349 1.00 0.00 H new ATOM 341 N ALA A 26 -10.661 4.046 2.970 1.00 0.00 N ATOM 342 CA ALA A 26 -10.440 5.088 3.966 1.00 0.00 C ATOM 343 C ALA A 26 -9.314 4.705 4.920 1.00 0.00 C ATOM 344 O ALA A 26 -8.468 5.533 5.262 1.00 0.00 O ATOM 345 CB ALA A 26 -11.722 5.357 4.740 1.00 0.00 C ATOM 0 H ALA A 26 -11.636 3.921 2.700 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.145 5.999 3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.543 6.137 5.480 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.501 5.682 4.051 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.041 4.445 5.244 1.00 0.00 H new ATOM 351 N HIS A 27 -9.308 3.447 5.347 1.00 0.00 N ATOM 352 CA HIS A 27 -8.285 2.955 6.263 1.00 0.00 C ATOM 353 C HIS A 27 -6.904 3.011 5.616 1.00 0.00 C ATOM 354 O HIS A 27 -5.950 3.518 6.207 1.00 0.00 O ATOM 355 CB HIS A 27 -8.601 1.522 6.693 1.00 0.00 C ATOM 356 CG HIS A 27 -9.923 1.382 7.384 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.854 0.424 7.041 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.468 2.085 8.404 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.914 0.544 7.820 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.705 1.545 8.656 1.00 0.00 N ATOM 0 H HIS A 27 -10.000 2.749 5.074 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.282 3.598 7.143 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.589 0.877 5.815 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.813 1.169 7.358 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.014 2.916 8.923 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.801 -0.072 7.780 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.357 1.865 9.372 1.00 0.00 H new ATOM 368 N LEU A 28 -6.805 2.486 4.400 1.00 0.00 N ATOM 369 CA LEU A 28 -5.541 2.476 3.672 1.00 0.00 C ATOM 370 C LEU A 28 -5.026 3.895 3.454 1.00 0.00 C ATOM 371 O LEU A 28 -3.921 4.237 3.875 1.00 0.00 O ATOM 372 CB LEU A 28 -5.710 1.770 2.325 1.00 0.00 C ATOM 373 CG LEU A 28 -4.555 1.926 1.335 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.275 1.345 1.913 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.895 1.260 0.010 1.00 0.00 C ATOM 0 H LEU A 28 -7.585 2.062 3.897 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.810 1.932 4.271 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.861 0.707 2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.619 2.143 1.853 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.397 2.989 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.464 1.465 1.195 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.023 1.867 2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.419 0.285 2.124 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.062 1.381 -0.682 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.080 0.198 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.787 1.723 -0.412 1.00 0.00 H new ATOM 387 N SER A 29 -5.836 4.718 2.795 1.00 0.00 N ATOM 388 CA SER A 29 -5.462 6.100 2.520 1.00 0.00 C ATOM 389 C SER A 29 -5.031 6.811 3.799 1.00 0.00 C ATOM 390 O SER A 29 -4.168 7.689 3.775 1.00 0.00 O ATOM 391 CB SER A 29 -6.631 6.848 1.877 1.00 0.00 C ATOM 392 OG SER A 29 -7.718 6.968 2.778 1.00 0.00 O ATOM 0 H SER A 29 -6.755 4.451 2.442 1.00 0.00 H new ATOM 0 HA SER A 29 -4.620 6.092 1.828 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.304 7.839 1.563 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.955 6.320 0.980 1.00 0.00 H new ATOM 0 HG SER A 29 -7.675 6.247 3.440 1.00 0.00 H new ATOM 398 N LYS A 30 -5.637 6.425 4.917 1.00 0.00 N ATOM 399 CA LYS A 30 -5.317 7.023 6.207 1.00 0.00 C ATOM 400 C LYS A 30 -4.003 6.472 6.751 1.00 0.00 C ATOM 401 O LYS A 30 -3.180 7.216 7.286 1.00 0.00 O ATOM 402 CB LYS A 30 -6.445 6.761 7.208 1.00 0.00 C ATOM 403 CG LYS A 30 -6.476 7.748 8.362 1.00 0.00 C ATOM 404 CD LYS A 30 -7.688 7.528 9.252 1.00 0.00 C ATOM 405 CE LYS A 30 -7.555 8.275 10.570 1.00 0.00 C ATOM 406 NZ LYS A 30 -8.035 9.681 10.461 1.00 0.00 N ATOM 0 H LYS A 30 -6.353 5.700 4.955 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.209 8.098 6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.400 6.798 6.684 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.339 5.752 7.607 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.566 7.646 8.953 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.490 8.765 7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.587 7.861 8.733 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.809 6.462 9.447 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.124 7.756 11.341 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.512 8.271 10.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.928 10.157 11.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.475 10.184 9.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.037 9.685 10.184 1.00 0.00 H new ATOM 420 N HIS A 31 -3.811 5.164 6.610 1.00 0.00 N ATOM 421 CA HIS A 31 -2.596 4.514 7.086 1.00 0.00 C ATOM 422 C HIS A 31 -1.403 4.885 6.210 1.00 0.00 C ATOM 423 O HIS A 31 -0.253 4.656 6.583 1.00 0.00 O ATOM 424 CB HIS A 31 -2.777 2.996 7.104 1.00 0.00 C ATOM 425 CG HIS A 31 -1.491 2.237 6.996 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.740 1.868 8.093 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.823 1.777 5.913 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.334 1.214 7.688 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.308 1.145 6.370 1.00 0.00 N ATOM 0 H HIS A 31 -4.482 4.534 6.170 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.402 4.861 8.101 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.282 2.710 8.027 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.430 2.707 6.281 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.123 1.886 4.881 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.103 0.805 8.327 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.013 0.696 5.786 1.00 0.00 H new ATOM 437 N GLN A 32 -1.686 5.457 5.044 1.00 0.00 N ATOM 438 CA GLN A 32 -0.636 5.857 4.115 1.00 0.00 C ATOM 439 C GLN A 32 0.011 7.166 4.556 1.00 0.00 C ATOM 440 O GLN A 32 1.213 7.368 4.375 1.00 0.00 O ATOM 441 CB GLN A 32 -1.206 6.007 2.703 1.00 0.00 C ATOM 442 CG GLN A 32 -1.455 4.680 2.004 1.00 0.00 C ATOM 443 CD GLN A 32 -1.310 4.778 0.498 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.059 5.497 -0.164 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.343 4.053 -0.052 1.00 0.00 N ATOM 0 H GLN A 32 -2.633 5.654 4.720 1.00 0.00 H new ATOM 0 HA GLN A 32 0.127 5.079 4.111 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.143 6.562 2.755 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.517 6.601 2.103 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.755 3.936 2.385 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.458 4.328 2.247 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.255 3.471 0.535 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.198 4.078 -1.061 1.00 0.00 H new ATOM 454 N LEU A 33 -0.792 8.051 5.135 1.00 0.00 N ATOM 455 CA LEU A 33 -0.297 9.342 5.602 1.00 0.00 C ATOM 456 C LEU A 33 0.823 9.159 6.621 1.00 0.00 C ATOM 457 O LEU A 33 1.635 10.060 6.834 1.00 0.00 O ATOM 458 CB LEU A 33 -1.437 10.153 6.221 1.00 0.00 C ATOM 459 CG LEU A 33 -2.583 10.526 5.280 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.808 10.952 6.074 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.152 11.632 4.327 1.00 0.00 C ATOM 0 H LEU A 33 -1.788 7.899 5.293 1.00 0.00 H new ATOM 0 HA LEU A 33 0.102 9.883 4.744 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.849 9.585 7.055 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.020 11.071 6.635 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.845 9.647 4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.613 11.214 5.388 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.130 10.131 6.715 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.560 11.817 6.689 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.980 11.885 3.665 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.863 12.513 4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.304 11.291 3.734 1.00 0.00 H new ATOM 473 N ILE A 34 0.863 7.987 7.245 1.00 0.00 N ATOM 474 CA ILE A 34 1.886 7.685 8.239 1.00 0.00 C ATOM 475 C ILE A 34 3.251 7.501 7.584 1.00 0.00 C ATOM 476 O ILE A 34 4.283 7.815 8.177 1.00 0.00 O ATOM 477 CB ILE A 34 1.537 6.415 9.038 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.025 5.169 8.296 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.038 6.339 9.284 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.439 3.881 8.830 1.00 0.00 C ATOM 0 H ILE A 34 0.199 7.231 7.080 1.00 0.00 H new ATOM 0 HA ILE A 34 1.924 8.534 8.921 1.00 0.00 H new ATOM 0 HB ILE A 34 2.042 6.461 10.003 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.773 5.263 7.240 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.112 5.119 8.362 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.193 5.436 9.850 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.283 7.214 9.850 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.487 6.313 8.329 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.828 3.039 8.257 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.712 3.764 9.879 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.353 3.910 8.739 1.00 0.00 H new ATOM 492 N HIS A 35 3.248 6.991 6.356 1.00 0.00 N ATOM 493 CA HIS A 35 4.486 6.768 5.619 1.00 0.00 C ATOM 494 C HIS A 35 5.065 8.087 5.116 1.00 0.00 C ATOM 495 O HIS A 35 6.272 8.208 4.912 1.00 0.00 O ATOM 496 CB HIS A 35 4.240 5.823 4.442 1.00 0.00 C ATOM 497 CG HIS A 35 4.113 4.386 4.843 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.158 3.655 5.366 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.053 3.545 4.797 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.748 2.426 5.623 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.474 2.333 5.287 1.00 0.00 N ATOM 0 H HIS A 35 2.403 6.725 5.851 1.00 0.00 H new ATOM 0 HA HIS A 35 5.207 6.311 6.298 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.330 6.129 3.925 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.060 5.922 3.730 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.061 3.783 4.441 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.352 1.632 6.037 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.897 1.497 5.377 1.00 0.00 H new