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 130:sc= 0.17 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.0198 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.06! C(o=-6.9!,f=-9.8!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1 X(o=-6.9,f=-7.2) 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=-0.02) 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 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.374 USER MOD Single : A 27 HIS : no HD1:sc= -2.6! C(o=-2.6!,f=-3.5!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0235 K(o=-0.023,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.769 -3.441 -0.623 1.00 0.00 N ATOM 149 CA PHE A 13 -6.884 -2.332 -0.289 1.00 0.00 C ATOM 150 C PHE A 13 -5.643 -2.829 0.448 1.00 0.00 C ATOM 151 O PHE A 13 -5.699 -3.153 1.634 1.00 0.00 O ATOM 152 CB PHE A 13 -7.623 -1.303 0.570 1.00 0.00 C ATOM 153 CG PHE A 13 -8.930 -0.858 -0.020 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.960 0.060 -1.058 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.129 -1.358 0.462 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.161 0.472 -1.602 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.334 -0.950 -0.079 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.350 -0.034 -1.113 1.00 0.00 C ATOM 0 HA PHE A 13 -6.568 -1.859 -1.219 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.805 -1.729 1.557 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.982 -0.433 0.712 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.034 0.458 -1.446 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.122 -2.075 1.270 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.171 1.189 -2.409 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.262 -1.347 0.306 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.290 0.286 -1.538 1.00 0.00 H new ATOM 168 N LYS A 14 -4.523 -2.886 -0.265 1.00 0.00 N ATOM 169 CA LYS A 14 -3.267 -3.343 0.319 1.00 0.00 C ATOM 170 C LYS A 14 -2.167 -2.305 0.121 1.00 0.00 C ATOM 171 O LYS A 14 -1.823 -1.958 -1.010 1.00 0.00 O ATOM 172 CB LYS A 14 -2.845 -4.675 -0.305 1.00 0.00 C ATOM 173 CG LYS A 14 -1.418 -5.076 0.024 1.00 0.00 C ATOM 174 CD LYS A 14 -0.430 -4.481 -0.965 1.00 0.00 C ATOM 175 CE LYS A 14 0.883 -5.249 -0.973 1.00 0.00 C ATOM 176 NZ LYS A 14 0.781 -6.511 -1.757 1.00 0.00 N ATOM 0 H LYS A 14 -4.459 -2.621 -1.248 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.422 -3.484 1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.522 -5.458 0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.955 -4.610 -1.388 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.169 -4.745 1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.333 -6.163 0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.864 -4.491 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.241 -3.438 -0.709 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.668 -4.622 -1.395 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.175 -5.480 0.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.696 -7.006 -1.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.049 -7.121 -1.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.527 -6.289 -2.741 1.00 0.00 H new ATOM 190 N CYS A 15 -1.616 -1.815 1.226 1.00 0.00 N ATOM 191 CA CYS A 15 -0.553 -0.818 1.174 1.00 0.00 C ATOM 192 C CYS A 15 0.671 -1.365 0.444 1.00 0.00 C ATOM 193 O CYS A 15 1.145 -2.461 0.741 1.00 0.00 O ATOM 194 CB CYS A 15 -0.164 -0.383 2.588 1.00 0.00 C ATOM 195 SG CYS A 15 1.027 0.995 2.641 1.00 0.00 S ATOM 0 H CYS A 15 -1.888 -2.092 2.169 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.926 0.046 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.065 -0.091 3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.261 -1.237 3.115 1.00 0.00 H new ATOM 0 HG CYS A 15 0.589 1.917 3.446 1.00 0.00 H new ATOM 200 N ASN A 16 1.176 -0.593 -0.512 1.00 0.00 N ATOM 201 CA ASN A 16 2.344 -1.000 -1.285 1.00 0.00 C ATOM 202 C ASN A 16 3.627 -0.471 -0.651 1.00 0.00 C ATOM 203 O ASN A 16 4.728 -0.870 -1.030 1.00 0.00 O ATOM 204 CB ASN A 16 2.229 -0.496 -2.725 1.00 0.00 C ATOM 205 CG ASN A 16 0.899 -0.856 -3.359 1.00 0.00 C ATOM 206 OD1 ASN A 16 0.432 -1.990 -3.248 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.282 0.111 -4.029 1.00 0.00 N ATOM 0 H ASN A 16 0.795 0.317 -0.770 1.00 0.00 H new ATOM 0 HA ASN A 16 2.384 -2.089 -1.290 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.354 0.587 -2.739 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.038 -0.918 -3.321 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.616 -0.072 -4.477 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.706 1.036 -4.095 1.00 0.00 H new ATOM 214 N GLU A 17 3.476 0.427 0.317 1.00 0.00 N ATOM 215 CA GLU A 17 4.623 1.009 1.004 1.00 0.00 C ATOM 216 C GLU A 17 5.211 0.026 2.012 1.00 0.00 C ATOM 217 O GLU A 17 6.429 -0.081 2.154 1.00 0.00 O ATOM 218 CB GLU A 17 4.217 2.303 1.714 1.00 0.00 C ATOM 219 CG GLU A 17 3.552 3.317 0.799 1.00 0.00 C ATOM 220 CD GLU A 17 3.595 4.725 1.360 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.682 5.340 1.334 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.544 5.212 1.824 1.00 0.00 O ATOM 0 H GLU A 17 2.571 0.767 0.643 1.00 0.00 H new ATOM 0 HA GLU A 17 5.384 1.235 0.258 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.536 2.061 2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.102 2.755 2.161 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.045 3.302 -0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.514 3.027 0.635 1.00 0.00 H new ATOM 229 N CYS A 18 4.336 -0.691 2.710 1.00 0.00 N ATOM 230 CA CYS A 18 4.767 -1.666 3.705 1.00 0.00 C ATOM 231 C CYS A 18 4.220 -3.053 3.380 1.00 0.00 C ATOM 232 O CYS A 18 4.937 -4.049 3.464 1.00 0.00 O ATOM 233 CB CYS A 18 4.306 -1.238 5.100 1.00 0.00 C ATOM 234 SG CYS A 18 2.496 -1.143 5.289 1.00 0.00 S ATOM 0 H CYS A 18 3.324 -0.615 2.605 1.00 0.00 H new ATOM 0 HA CYS A 18 5.856 -1.711 3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.701 -1.942 5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.736 -0.263 5.330 1.00 0.00 H new ATOM 0 HG CYS A 18 2.001 -0.389 4.353 1.00 0.00 H new ATOM 239 N GLY A 19 2.946 -3.109 3.006 1.00 0.00 N ATOM 240 CA GLY A 19 2.325 -4.377 2.674 1.00 0.00 C ATOM 241 C GLY A 19 1.097 -4.661 3.517 1.00 0.00 C ATOM 242 O GLY A 19 0.627 -5.797 3.580 1.00 0.00 O ATOM 0 H GLY A 19 2.332 -2.298 2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.046 -4.376 1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.050 -5.180 2.811 1.00 0.00 H new ATOM 246 N LYS A 20 0.578 -3.627 4.169 1.00 0.00 N ATOM 247 CA LYS A 20 -0.602 -3.768 5.014 1.00 0.00 C ATOM 248 C LYS A 20 -1.859 -3.945 4.167 1.00 0.00 C ATOM 249 O LYS A 20 -1.844 -3.714 2.958 1.00 0.00 O ATOM 250 CB LYS A 20 -0.754 -2.547 5.923 1.00 0.00 C ATOM 251 CG LYS A 20 -0.042 -2.690 7.257 1.00 0.00 C ATOM 252 CD LYS A 20 -0.715 -1.862 8.339 1.00 0.00 C ATOM 253 CE LYS A 20 -0.102 -2.127 9.706 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.674 -3.345 10.344 1.00 0.00 N ATOM 0 H LYS A 20 0.956 -2.681 4.129 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.472 -4.657 5.631 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.367 -1.669 5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.814 -2.369 6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.031 -3.739 7.554 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.997 -2.377 7.151 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.624 -0.803 8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.780 -2.093 8.366 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.977 -2.243 9.604 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.270 -1.266 10.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.230 -3.491 11.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.700 -3.224 10.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.492 -4.172 9.740 1.00 0.00 H new ATOM 268 N THR A 21 -2.948 -4.354 4.811 1.00 0.00 N ATOM 269 CA THR A 21 -4.213 -4.561 4.118 1.00 0.00 C ATOM 270 C THR A 21 -5.386 -4.060 4.953 1.00 0.00 C ATOM 271 O THR A 21 -5.380 -4.171 6.179 1.00 0.00 O ATOM 272 CB THR A 21 -4.434 -6.048 3.783 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.377 -6.833 4.979 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.388 -6.541 2.795 1.00 0.00 C ATOM 0 H THR A 21 -2.979 -4.548 5.812 1.00 0.00 H new ATOM 0 HA THR A 21 -4.161 -3.991 3.190 1.00 0.00 H new ATOM 0 HB THR A 21 -5.419 -6.153 3.327 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.520 -7.777 4.758 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.564 -7.594 2.573 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.454 -5.960 1.875 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.395 -6.423 3.228 1.00 0.00 H new ATOM 282 N PHE A 22 -6.392 -3.509 4.282 1.00 0.00 N ATOM 283 CA PHE A 22 -7.572 -2.990 4.963 1.00 0.00 C ATOM 284 C PHE A 22 -8.839 -3.310 4.175 1.00 0.00 C ATOM 285 O PHE A 22 -8.855 -3.234 2.946 1.00 0.00 O ATOM 286 CB PHE A 22 -7.450 -1.478 5.162 1.00 0.00 C ATOM 287 CG PHE A 22 -6.085 -1.042 5.614 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.024 -1.011 4.725 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.865 -0.662 6.929 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.767 -0.611 5.139 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.611 -0.261 7.348 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.560 -0.234 6.451 1.00 0.00 C ATOM 0 H PHE A 22 -6.414 -3.410 3.267 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.639 -3.473 5.938 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.692 -0.975 4.225 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.188 -1.155 5.897 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.180 -1.302 3.697 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.683 -0.680 7.634 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.947 -0.593 4.436 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.452 0.031 8.376 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.579 0.081 6.775 1.00 0.00 H new ATOM 302 N SER A 23 -9.900 -3.668 4.891 1.00 0.00 N ATOM 303 CA SER A 23 -11.171 -4.003 4.259 1.00 0.00 C ATOM 304 C SER A 23 -11.732 -2.806 3.498 1.00 0.00 C ATOM 305 O SER A 23 -12.358 -2.960 2.449 1.00 0.00 O ATOM 306 CB SER A 23 -12.179 -4.472 5.310 1.00 0.00 C ATOM 307 OG SER A 23 -12.331 -3.508 6.337 1.00 0.00 O ATOM 0 H SER A 23 -9.905 -3.734 5.909 1.00 0.00 H new ATOM 0 HA SER A 23 -10.994 -4.811 3.549 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.143 -4.658 4.836 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.847 -5.417 5.740 1.00 0.00 H new ATOM 0 HG SER A 23 -12.982 -3.831 6.995 1.00 0.00 H new ATOM 313 N HIS A 24 -11.504 -1.611 4.035 1.00 0.00 N ATOM 314 CA HIS A 24 -11.985 -0.386 3.408 1.00 0.00 C ATOM 315 C HIS A 24 -10.819 0.487 2.954 1.00 0.00 C ATOM 316 O HIS A 24 -9.692 0.326 3.423 1.00 0.00 O ATOM 317 CB HIS A 24 -12.875 0.393 4.377 1.00 0.00 C ATOM 318 CG HIS A 24 -14.322 0.019 4.294 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.006 -0.579 5.332 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.218 0.164 3.290 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.258 -0.788 4.969 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.414 -0.346 3.734 1.00 0.00 N ATOM 0 H HIS A 24 -10.989 -1.466 4.903 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.571 -0.662 2.531 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.523 0.226 5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.772 1.459 4.175 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.028 0.600 2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.025 -1.243 5.578 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.281 -0.378 3.198 1.00 0.00 H new ATOM 330 N SER A 25 -11.098 1.410 2.040 1.00 0.00 N ATOM 331 CA SER A 25 -10.071 2.306 1.520 1.00 0.00 C ATOM 332 C SER A 25 -9.696 3.361 2.555 1.00 0.00 C ATOM 333 O SER A 25 -8.518 3.584 2.832 1.00 0.00 O ATOM 334 CB SER A 25 -10.557 2.983 0.237 1.00 0.00 C ATOM 335 OG SER A 25 -11.446 4.048 0.528 1.00 0.00 O ATOM 0 H SER A 25 -12.026 1.557 1.644 1.00 0.00 H new ATOM 0 HA SER A 25 -9.185 1.712 1.295 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.703 3.361 -0.324 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.057 2.251 -0.397 1.00 0.00 H new ATOM 0 HG SER A 25 -11.741 4.466 -0.308 1.00 0.00 H new ATOM 341 N ALA A 26 -10.707 4.009 3.124 1.00 0.00 N ATOM 342 CA ALA A 26 -10.485 5.040 4.131 1.00 0.00 C ATOM 343 C ALA A 26 -9.364 4.643 5.084 1.00 0.00 C ATOM 344 O ALA A 26 -8.521 5.466 5.444 1.00 0.00 O ATOM 345 CB ALA A 26 -11.768 5.308 4.904 1.00 0.00 C ATOM 0 H ALA A 26 -11.688 3.838 2.905 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.185 5.954 3.619 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.587 6.080 5.652 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.544 5.644 4.216 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.093 4.392 5.398 1.00 0.00 H new ATOM 351 N HIS A 27 -9.359 3.378 5.492 1.00 0.00 N ATOM 352 CA HIS A 27 -8.341 2.872 6.405 1.00 0.00 C ATOM 353 C HIS A 27 -6.958 2.930 5.762 1.00 0.00 C ATOM 354 O HIS A 27 -5.994 3.388 6.378 1.00 0.00 O ATOM 355 CB HIS A 27 -8.664 1.436 6.819 1.00 0.00 C ATOM 356 CG HIS A 27 -10.020 1.281 7.435 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.918 0.311 7.044 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.629 1.980 8.422 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.022 0.420 7.762 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.872 1.425 8.606 1.00 0.00 N ATOM 0 H HIS A 27 -10.049 2.684 5.204 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.337 3.505 7.292 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.596 0.790 5.944 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.911 1.093 7.528 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.215 2.818 8.964 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.898 -0.206 7.674 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.566 1.738 9.284 1.00 0.00 H new ATOM 368 N LEU A 28 -6.868 2.462 4.522 1.00 0.00 N ATOM 369 CA LEU A 28 -5.603 2.460 3.796 1.00 0.00 C ATOM 370 C LEU A 28 -5.096 3.882 3.579 1.00 0.00 C ATOM 371 O LEU A 28 -3.997 4.232 4.008 1.00 0.00 O ATOM 372 CB LEU A 28 -5.767 1.754 2.448 1.00 0.00 C ATOM 373 CG LEU A 28 -4.626 1.943 1.448 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.323 1.403 2.016 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.956 1.263 0.127 1.00 0.00 C ATOM 0 H LEU A 28 -7.655 2.079 3.999 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.870 1.921 4.396 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.889 0.687 2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.690 2.105 1.986 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.504 3.010 1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.523 1.546 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.079 1.935 2.935 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.432 0.340 2.230 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.133 1.408 -0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.106 0.196 0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.866 1.697 -0.288 1.00 0.00 H new ATOM 387 N SER A 29 -5.907 4.698 2.914 1.00 0.00 N ATOM 388 CA SER A 29 -5.540 6.083 2.639 1.00 0.00 C ATOM 389 C SER A 29 -5.040 6.774 3.904 1.00 0.00 C ATOM 390 O SER A 29 -4.087 7.553 3.865 1.00 0.00 O ATOM 391 CB SER A 29 -6.737 6.845 2.067 1.00 0.00 C ATOM 392 OG SER A 29 -6.360 8.145 1.647 1.00 0.00 O ATOM 0 H SER A 29 -6.822 4.425 2.556 1.00 0.00 H new ATOM 0 HA SER A 29 -4.734 6.081 1.905 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.154 6.294 1.224 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.521 6.916 2.821 1.00 0.00 H new ATOM 0 HG SER A 29 -7.142 8.611 1.284 1.00 0.00 H new ATOM 398 N LYS A 30 -5.690 6.482 5.026 1.00 0.00 N ATOM 399 CA LYS A 30 -5.312 7.073 6.304 1.00 0.00 C ATOM 400 C LYS A 30 -3.978 6.515 6.789 1.00 0.00 C ATOM 401 O LYS A 30 -3.125 7.256 7.279 1.00 0.00 O ATOM 402 CB LYS A 30 -6.397 6.809 7.351 1.00 0.00 C ATOM 403 CG LYS A 30 -6.463 7.868 8.439 1.00 0.00 C ATOM 404 CD LYS A 30 -7.104 7.326 9.705 1.00 0.00 C ATOM 405 CE LYS A 30 -7.620 8.449 10.593 1.00 0.00 C ATOM 406 NZ LYS A 30 -8.782 8.016 11.417 1.00 0.00 N ATOM 0 H LYS A 30 -6.481 5.840 5.076 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.206 8.148 6.161 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.365 6.751 6.853 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.217 5.838 7.812 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.458 8.224 8.663 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.032 8.725 8.080 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.927 6.661 9.442 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.377 6.730 10.256 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.819 8.792 11.247 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.910 9.297 9.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.104 8.809 12.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.557 7.713 10.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.499 7.223 12.027 1.00 0.00 H new ATOM 420 N HIS A 31 -3.803 5.205 6.647 1.00 0.00 N ATOM 421 CA HIS A 31 -2.570 4.548 7.068 1.00 0.00 C ATOM 422 C HIS A 31 -1.409 4.939 6.160 1.00 0.00 C ATOM 423 O HIS A 31 -0.246 4.704 6.488 1.00 0.00 O ATOM 424 CB HIS A 31 -2.749 3.030 7.062 1.00 0.00 C ATOM 425 CG HIS A 31 -1.464 2.276 6.905 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.678 1.897 7.973 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.830 1.830 5.796 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.385 1.252 7.527 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.317 1.197 6.209 1.00 0.00 N ATOM 0 H HIS A 31 -4.499 4.578 6.244 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.341 4.875 8.082 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.228 2.725 7.992 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.423 2.755 6.251 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.164 1.949 4.776 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.175 0.840 8.136 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.004 0.756 5.598 1.00 0.00 H new ATOM 437 N GLN A 32 -1.732 5.537 5.017 1.00 0.00 N ATOM 438 CA GLN A 32 -0.715 5.959 4.062 1.00 0.00 C ATOM 439 C GLN A 32 -0.056 7.260 4.507 1.00 0.00 C ATOM 440 O GLN A 32 1.140 7.468 4.294 1.00 0.00 O ATOM 441 CB GLN A 32 -1.331 6.135 2.673 1.00 0.00 C ATOM 442 CG GLN A 32 -1.638 4.821 1.973 1.00 0.00 C ATOM 443 CD GLN A 32 -1.584 4.939 0.462 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.726 6.029 -0.093 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.378 3.814 -0.212 1.00 0.00 N ATOM 0 H GLN A 32 -2.690 5.740 4.731 1.00 0.00 H new ATOM 0 HA GLN A 32 0.049 5.183 4.017 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.251 6.713 2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.649 6.717 2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.925 4.064 2.300 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.628 4.477 2.272 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.266 2.933 0.289 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.332 3.831 -1.231 1.00 0.00 H new ATOM 454 N LEU A 33 -0.842 8.134 5.127 1.00 0.00 N ATOM 455 CA LEU A 33 -0.335 9.416 5.603 1.00 0.00 C ATOM 456 C LEU A 33 0.830 9.217 6.567 1.00 0.00 C ATOM 457 O LEU A 33 1.654 10.114 6.754 1.00 0.00 O ATOM 458 CB LEU A 33 -1.451 10.205 6.289 1.00 0.00 C ATOM 459 CG LEU A 33 -2.676 10.521 5.430 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.869 10.866 6.308 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.373 11.661 4.468 1.00 0.00 C ATOM 0 H LEU A 33 -1.833 7.978 5.312 1.00 0.00 H new ATOM 0 HA LEU A 33 0.023 9.980 4.742 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.780 9.644 7.164 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.034 11.145 6.652 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.925 9.635 4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.731 11.088 5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.100 10.021 6.956 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.631 11.737 6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.256 11.872 3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.098 12.551 5.034 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.547 11.377 3.816 1.00 0.00 H new ATOM 473 N ILE A 34 0.894 8.037 7.174 1.00 0.00 N ATOM 474 CA ILE A 34 1.961 7.720 8.115 1.00 0.00 C ATOM 475 C ILE A 34 3.295 7.546 7.397 1.00 0.00 C ATOM 476 O ILE A 34 4.355 7.829 7.957 1.00 0.00 O ATOM 477 CB ILE A 34 1.647 6.438 8.909 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.100 5.204 8.127 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.160 6.358 9.221 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.543 3.906 8.670 1.00 0.00 C ATOM 0 H ILE A 34 0.220 7.285 7.031 1.00 0.00 H new ATOM 0 HA ILE A 34 2.031 8.559 8.807 1.00 0.00 H new ATOM 0 HB ILE A 34 2.194 6.469 9.851 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.797 5.312 7.086 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.189 5.156 8.139 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.045 5.447 9.782 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.134 7.224 9.814 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.407 6.346 8.290 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.906 3.074 8.067 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.867 3.774 9.702 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.454 3.933 8.633 1.00 0.00 H new ATOM 492 N HIS A 35 3.235 7.080 6.154 1.00 0.00 N ATOM 493 CA HIS A 35 4.439 6.871 5.357 1.00 0.00 C ATOM 494 C HIS A 35 4.970 8.196 4.817 1.00 0.00 C ATOM 495 O HIS A 35 6.179 8.383 4.682 1.00 0.00 O ATOM 496 CB HIS A 35 4.151 5.914 4.200 1.00 0.00 C ATOM 497 CG HIS A 35 4.040 4.481 4.622 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.078 3.785 5.204 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.004 3.613 4.545 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.687 2.551 5.465 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.431 2.421 5.075 1.00 0.00 N ATOM 0 H HIS A 35 2.366 6.840 5.677 1.00 0.00 H new ATOM 0 HA HIS A 35 5.200 6.431 6.002 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.223 6.214 3.714 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.944 6.005 3.458 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.024 3.820 4.142 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.291 1.780 5.920 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.870 1.573 5.155 1.00 0.00 H new