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 90:sc= -0.0457 USER MOD Set 1.2: A 18 CYS SG : rot -60:sc= -0.328 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.9 K(o=-4.3,f=-7.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.02 X(o=-4.3,f=-3.9) USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= -1.46! (180deg=-1.56!) USER MOD Single : A 16 ASN : amide:sc= -0.197 X(o=-0.2,f=0.22) 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= -0.251 USER MOD Single : A 24 HIS : no HD1:sc= -0.179 X(o=-0.18,f=-0.046) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.92! C(o=-1.9!,f=-3.8!) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0591 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.522 K(o=-0.52,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.772 -3.830 -0.466 1.00 0.00 N ATOM 149 CA PHE A 13 -6.860 -2.710 -0.270 1.00 0.00 C ATOM 150 C PHE A 13 -5.588 -3.162 0.442 1.00 0.00 C ATOM 151 O PHE A 13 -5.644 -3.772 1.510 1.00 0.00 O ATOM 152 CB PHE A 13 -7.543 -1.603 0.536 1.00 0.00 C ATOM 153 CG PHE A 13 -8.820 -1.112 -0.083 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.793 -0.251 -1.168 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.048 -1.511 0.421 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.967 0.203 -1.739 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.225 -1.060 -0.146 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.184 -0.203 -1.228 1.00 0.00 C ATOM 0 HA PHE A 13 -6.588 -2.320 -1.251 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.754 -1.972 1.540 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.855 -0.765 0.643 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.844 0.069 -1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.086 -2.182 1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.933 0.875 -2.584 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.176 -1.377 0.257 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.102 0.149 -1.674 1.00 0.00 H new ATOM 168 N LYS A 14 -4.442 -2.859 -0.158 1.00 0.00 N ATOM 169 CA LYS A 14 -3.155 -3.233 0.416 1.00 0.00 C ATOM 170 C LYS A 14 -2.155 -2.086 0.303 1.00 0.00 C ATOM 171 O LYS A 14 -1.912 -1.567 -0.787 1.00 0.00 O ATOM 172 CB LYS A 14 -2.602 -4.476 -0.284 1.00 0.00 C ATOM 173 CG LYS A 14 -1.188 -4.834 0.139 1.00 0.00 C ATOM 174 CD LYS A 14 -0.424 -5.512 -0.987 1.00 0.00 C ATOM 175 CE LYS A 14 1.041 -5.707 -0.628 1.00 0.00 C ATOM 176 NZ LYS A 14 1.858 -4.508 -0.961 1.00 0.00 N ATOM 0 H LYS A 14 -4.378 -2.355 -1.042 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.308 -3.456 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.259 -5.321 -0.078 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.620 -4.314 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.660 -3.932 0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.223 -5.494 1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.878 -6.479 -1.206 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.501 -4.911 -1.893 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.128 -5.922 0.437 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.433 -6.573 -1.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.823 -4.633 -0.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.892 -4.387 -1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.430 -3.665 -0.528 1.00 0.00 H new ATOM 190 N CYS A 15 -1.577 -1.697 1.434 1.00 0.00 N ATOM 191 CA CYS A 15 -0.603 -0.613 1.462 1.00 0.00 C ATOM 192 C CYS A 15 0.597 -0.937 0.578 1.00 0.00 C ATOM 193 O CYS A 15 1.349 -1.872 0.852 1.00 0.00 O ATOM 194 CB CYS A 15 -0.138 -0.354 2.897 1.00 0.00 C ATOM 195 SG CYS A 15 0.888 1.139 3.088 1.00 0.00 S ATOM 0 H CYS A 15 -1.767 -2.117 2.344 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.085 0.285 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.013 -0.265 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.428 -1.218 3.246 1.00 0.00 H new ATOM 0 HG CYS A 15 0.125 2.161 3.338 1.00 0.00 H new ATOM 200 N ASN A 16 0.770 -0.158 -0.485 1.00 0.00 N ATOM 201 CA ASN A 16 1.878 -0.362 -1.411 1.00 0.00 C ATOM 202 C ASN A 16 3.165 0.246 -0.861 1.00 0.00 C ATOM 203 O ASN A 16 4.149 0.399 -1.584 1.00 0.00 O ATOM 204 CB ASN A 16 1.552 0.253 -2.773 1.00 0.00 C ATOM 205 CG ASN A 16 2.264 -0.452 -3.911 1.00 0.00 C ATOM 206 OD1 ASN A 16 3.381 -0.944 -3.750 1.00 0.00 O ATOM 207 ND2 ASN A 16 1.618 -0.505 -5.071 1.00 0.00 N ATOM 0 H ASN A 16 0.157 0.621 -0.726 1.00 0.00 H new ATOM 0 HA ASN A 16 2.026 -1.435 -1.531 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.476 0.210 -2.940 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.833 1.306 -2.770 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.047 -0.967 -5.873 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.693 -0.084 -5.160 1.00 0.00 H new ATOM 214 N GLU A 17 3.150 0.589 0.423 1.00 0.00 N ATOM 215 CA GLU A 17 4.315 1.180 1.069 1.00 0.00 C ATOM 216 C GLU A 17 4.963 0.191 2.035 1.00 0.00 C ATOM 217 O GLU A 17 6.178 0.204 2.233 1.00 0.00 O ATOM 218 CB GLU A 17 3.920 2.455 1.818 1.00 0.00 C ATOM 219 CG GLU A 17 3.170 3.458 0.957 1.00 0.00 C ATOM 220 CD GLU A 17 3.285 4.876 1.480 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.304 5.536 1.185 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.357 5.328 2.183 1.00 0.00 O ATOM 0 H GLU A 17 2.344 0.468 1.036 1.00 0.00 H new ATOM 0 HA GLU A 17 5.038 1.432 0.293 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.299 2.187 2.673 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.819 2.928 2.213 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.557 3.418 -0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.118 3.176 0.910 1.00 0.00 H new ATOM 229 N CYS A 18 4.142 -0.666 2.633 1.00 0.00 N ATOM 230 CA CYS A 18 4.631 -1.662 3.578 1.00 0.00 C ATOM 231 C CYS A 18 4.116 -3.053 3.219 1.00 0.00 C ATOM 232 O CYS A 18 4.821 -4.048 3.379 1.00 0.00 O ATOM 233 CB CYS A 18 4.203 -1.299 5.001 1.00 0.00 C ATOM 234 SG CYS A 18 2.398 -1.255 5.246 1.00 0.00 S ATOM 0 H CYS A 18 3.134 -0.690 2.479 1.00 0.00 H new ATOM 0 HA CYS A 18 5.720 -1.673 3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.636 -2.020 5.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.617 -0.324 5.256 1.00 0.00 H new ATOM 0 HG CYS A 18 1.873 -0.373 4.448 1.00 0.00 H new ATOM 239 N GLY A 19 2.880 -3.112 2.732 1.00 0.00 N ATOM 240 CA GLY A 19 2.291 -4.384 2.357 1.00 0.00 C ATOM 241 C GLY A 19 1.115 -4.760 3.237 1.00 0.00 C ATOM 242 O GLY A 19 0.663 -5.905 3.228 1.00 0.00 O ATOM 0 H GLY A 19 2.277 -2.302 2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.963 -4.337 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.050 -5.164 2.417 1.00 0.00 H new ATOM 246 N LYS A 20 0.617 -3.793 4.001 1.00 0.00 N ATOM 247 CA LYS A 20 -0.514 -4.027 4.891 1.00 0.00 C ATOM 248 C LYS A 20 -1.798 -4.237 4.096 1.00 0.00 C ATOM 249 O LYS A 20 -1.778 -4.292 2.866 1.00 0.00 O ATOM 250 CB LYS A 20 -0.684 -2.849 5.853 1.00 0.00 C ATOM 251 CG LYS A 20 0.081 -3.012 7.155 1.00 0.00 C ATOM 252 CD LYS A 20 -0.634 -2.333 8.311 1.00 0.00 C ATOM 253 CE LYS A 20 -1.587 -3.287 9.015 1.00 0.00 C ATOM 254 NZ LYS A 20 -2.410 -2.591 10.042 1.00 0.00 N ATOM 0 H LYS A 20 0.979 -2.840 4.021 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.311 -4.931 5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.352 -1.936 5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.743 -2.724 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.205 -4.072 7.375 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.080 -2.590 7.046 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.100 -1.958 9.024 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.188 -1.470 7.941 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.242 -3.754 8.280 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.017 -4.087 9.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.046 -3.275 10.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.786 -2.167 10.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.973 -1.844 9.588 1.00 0.00 H new ATOM 268 N THR A 21 -2.917 -4.351 4.806 1.00 0.00 N ATOM 269 CA THR A 21 -4.210 -4.554 4.166 1.00 0.00 C ATOM 270 C THR A 21 -5.340 -3.983 5.016 1.00 0.00 C ATOM 271 O THR A 21 -5.285 -4.021 6.246 1.00 0.00 O ATOM 272 CB THR A 21 -4.482 -6.048 3.909 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.550 -6.755 5.152 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.393 -6.653 3.035 1.00 0.00 C ATOM 0 H THR A 21 -2.953 -4.306 5.824 1.00 0.00 H new ATOM 0 HA THR A 21 -4.175 -4.029 3.211 1.00 0.00 H new ATOM 0 HB THR A 21 -5.436 -6.137 3.389 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.725 -7.704 4.980 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.606 -7.709 2.867 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.363 -6.132 2.078 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.429 -6.552 3.533 1.00 0.00 H new ATOM 282 N PHE A 22 -6.364 -3.455 4.354 1.00 0.00 N ATOM 283 CA PHE A 22 -7.507 -2.876 5.050 1.00 0.00 C ATOM 284 C PHE A 22 -8.805 -3.172 4.304 1.00 0.00 C ATOM 285 O PHE A 22 -8.863 -3.085 3.078 1.00 0.00 O ATOM 286 CB PHE A 22 -7.326 -1.364 5.201 1.00 0.00 C ATOM 287 CG PHE A 22 -5.969 -0.970 5.710 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.849 -1.097 4.905 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.814 -0.471 6.993 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.599 -0.736 5.371 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.567 -0.108 7.465 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.458 -0.240 6.652 1.00 0.00 C ATOM 0 H PHE A 22 -6.426 -3.416 3.337 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.566 -3.329 6.040 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.495 -0.888 4.235 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.086 -0.982 5.882 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.954 -1.483 3.902 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.678 -0.364 7.632 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.733 -0.842 4.734 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.460 0.278 8.468 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.482 0.044 7.018 1.00 0.00 H new ATOM 302 N SER A 23 -9.844 -3.525 5.055 1.00 0.00 N ATOM 303 CA SER A 23 -11.140 -3.839 4.466 1.00 0.00 C ATOM 304 C SER A 23 -11.610 -2.711 3.552 1.00 0.00 C ATOM 305 O SER A 23 -11.956 -2.939 2.393 1.00 0.00 O ATOM 306 CB SER A 23 -12.176 -4.086 5.564 1.00 0.00 C ATOM 307 OG SER A 23 -12.416 -2.908 6.314 1.00 0.00 O ATOM 0 H SER A 23 -9.813 -3.601 6.072 1.00 0.00 H new ATOM 0 HA SER A 23 -11.030 -4.744 3.869 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.108 -4.433 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.826 -4.878 6.227 1.00 0.00 H new ATOM 0 HG SER A 23 -13.083 -3.092 7.008 1.00 0.00 H new ATOM 313 N HIS A 24 -11.619 -1.493 4.084 1.00 0.00 N ATOM 314 CA HIS A 24 -12.045 -0.327 3.317 1.00 0.00 C ATOM 315 C HIS A 24 -10.843 0.497 2.867 1.00 0.00 C ATOM 316 O HIS A 24 -9.739 0.338 3.389 1.00 0.00 O ATOM 317 CB HIS A 24 -12.990 0.540 4.150 1.00 0.00 C ATOM 318 CG HIS A 24 -14.411 0.066 4.132 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.332 0.410 5.098 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.068 -0.729 3.255 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.493 -0.154 4.818 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.360 -0.851 3.704 1.00 0.00 N ATOM 0 H HIS A 24 -11.336 -1.287 5.042 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.573 -0.679 2.431 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.636 0.562 5.181 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.953 1.564 3.778 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.653 -1.183 2.367 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.397 -0.061 5.401 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.097 -1.392 3.251 1.00 0.00 H new ATOM 330 N SER A 25 -11.065 1.377 1.897 1.00 0.00 N ATOM 331 CA SER A 25 -9.998 2.223 1.374 1.00 0.00 C ATOM 332 C SER A 25 -9.605 3.292 2.389 1.00 0.00 C ATOM 333 O SER A 25 -8.436 3.419 2.753 1.00 0.00 O ATOM 334 CB SER A 25 -10.438 2.884 0.065 1.00 0.00 C ATOM 335 OG SER A 25 -9.377 3.623 -0.514 1.00 0.00 O ATOM 0 H SER A 25 -11.974 1.523 1.457 1.00 0.00 H new ATOM 0 HA SER A 25 -9.130 1.593 1.181 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.778 2.121 -0.635 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.285 3.544 0.254 1.00 0.00 H new ATOM 0 HG SER A 25 -9.682 4.034 -1.350 1.00 0.00 H new ATOM 341 N ALA A 26 -10.591 4.059 2.843 1.00 0.00 N ATOM 342 CA ALA A 26 -10.350 5.116 3.818 1.00 0.00 C ATOM 343 C ALA A 26 -9.270 4.707 4.814 1.00 0.00 C ATOM 344 O ALA A 26 -8.412 5.512 5.180 1.00 0.00 O ATOM 345 CB ALA A 26 -11.639 5.465 4.547 1.00 0.00 C ATOM 0 H ALA A 26 -11.564 3.968 2.551 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.999 5.998 3.283 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.444 6.255 5.272 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.383 5.808 3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.015 4.582 5.065 1.00 0.00 H new ATOM 351 N HIS A 27 -9.319 3.453 5.252 1.00 0.00 N ATOM 352 CA HIS A 27 -8.344 2.938 6.207 1.00 0.00 C ATOM 353 C HIS A 27 -6.939 2.957 5.613 1.00 0.00 C ATOM 354 O HIS A 27 -5.988 3.402 6.256 1.00 0.00 O ATOM 355 CB HIS A 27 -8.713 1.515 6.628 1.00 0.00 C ATOM 356 CG HIS A 27 -10.039 1.420 7.319 1.00 0.00 C ATOM 357 ND1 HIS A 27 -11.069 0.625 6.863 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.499 2.024 8.439 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.106 0.745 7.673 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.786 1.589 8.638 1.00 0.00 N ATOM 0 H HIS A 27 -10.023 2.775 4.961 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.357 3.584 7.085 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.726 0.875 5.745 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.939 1.128 7.291 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.955 2.719 9.061 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.054 0.239 7.565 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.396 1.871 9.406 1.00 0.00 H new ATOM 368 N LEU A 28 -6.816 2.471 4.383 1.00 0.00 N ATOM 369 CA LEU A 28 -5.526 2.432 3.701 1.00 0.00 C ATOM 370 C LEU A 28 -4.981 3.840 3.485 1.00 0.00 C ATOM 371 O LEU A 28 -3.912 4.187 3.988 1.00 0.00 O ATOM 372 CB LEU A 28 -5.659 1.712 2.358 1.00 0.00 C ATOM 373 CG LEU A 28 -4.475 1.855 1.401 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.194 1.367 2.059 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.738 1.092 0.110 1.00 0.00 C ATOM 0 H LEU A 28 -7.593 2.098 3.837 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.826 1.885 4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.819 0.651 2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.553 2.083 1.856 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.354 2.911 1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.363 1.477 1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.997 1.957 2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.302 0.317 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.885 1.205 -0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.885 0.036 0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.632 1.489 -0.371 1.00 0.00 H new ATOM 387 N SER A 29 -5.724 4.648 2.735 1.00 0.00 N ATOM 388 CA SER A 29 -5.315 6.018 2.451 1.00 0.00 C ATOM 389 C SER A 29 -4.856 6.723 3.724 1.00 0.00 C ATOM 390 O SER A 29 -3.859 7.445 3.724 1.00 0.00 O ATOM 391 CB SER A 29 -6.467 6.795 1.811 1.00 0.00 C ATOM 392 OG SER A 29 -7.449 7.137 2.775 1.00 0.00 O ATOM 0 H SER A 29 -6.612 4.377 2.313 1.00 0.00 H new ATOM 0 HA SER A 29 -4.478 5.984 1.753 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.083 7.701 1.342 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.921 6.195 1.022 1.00 0.00 H new ATOM 0 HG SER A 29 -8.174 7.634 2.341 1.00 0.00 H new ATOM 398 N LYS A 30 -5.593 6.510 4.809 1.00 0.00 N ATOM 399 CA LYS A 30 -5.263 7.122 6.091 1.00 0.00 C ATOM 400 C LYS A 30 -3.966 6.548 6.651 1.00 0.00 C ATOM 401 O LYS A 30 -3.108 7.285 7.138 1.00 0.00 O ATOM 402 CB LYS A 30 -6.402 6.907 7.090 1.00 0.00 C ATOM 403 CG LYS A 30 -6.514 8.008 8.131 1.00 0.00 C ATOM 404 CD LYS A 30 -7.942 8.162 8.627 1.00 0.00 C ATOM 405 CE LYS A 30 -8.107 9.418 9.469 1.00 0.00 C ATOM 406 NZ LYS A 30 -8.433 10.607 8.634 1.00 0.00 N ATOM 0 H LYS A 30 -6.423 5.918 4.826 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.126 8.191 5.930 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.343 6.836 6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.255 5.953 7.597 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.858 7.783 8.972 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.173 8.951 7.703 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.622 8.201 7.776 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.220 7.288 9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.898 9.262 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.188 9.606 10.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.537 11.442 9.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.667 10.772 7.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.323 10.439 8.123 1.00 0.00 H new ATOM 420 N HIS A 31 -3.829 5.227 6.578 1.00 0.00 N ATOM 421 CA HIS A 31 -2.634 4.554 7.076 1.00 0.00 C ATOM 422 C HIS A 31 -1.417 4.909 6.228 1.00 0.00 C ATOM 423 O HIS A 31 -0.279 4.657 6.623 1.00 0.00 O ATOM 424 CB HIS A 31 -2.842 3.040 7.083 1.00 0.00 C ATOM 425 CG HIS A 31 -1.568 2.260 6.971 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.823 1.874 8.066 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.909 1.792 5.886 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.240 1.205 7.658 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.211 1.140 6.339 1.00 0.00 N ATOM 0 H HIS A 31 -4.530 4.602 6.179 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.454 4.893 8.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.353 2.756 8.003 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.499 2.768 6.257 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.208 1.910 4.855 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.003 0.783 8.295 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.907 0.680 5.752 1.00 0.00 H new ATOM 437 N GLN A 32 -1.665 5.494 5.061 1.00 0.00 N ATOM 438 CA GLN A 32 -0.589 5.882 4.157 1.00 0.00 C ATOM 439 C GLN A 32 0.061 7.185 4.611 1.00 0.00 C ATOM 440 O GLN A 32 1.257 7.398 4.407 1.00 0.00 O ATOM 441 CB GLN A 32 -1.122 6.034 2.731 1.00 0.00 C ATOM 442 CG GLN A 32 -1.314 4.710 2.009 1.00 0.00 C ATOM 443 CD GLN A 32 -1.139 4.833 0.508 1.00 0.00 C ATOM 444 OE1 GLN A 32 -0.595 5.821 0.014 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.599 3.827 -0.226 1.00 0.00 N ATOM 0 H GLN A 32 -2.602 5.710 4.719 1.00 0.00 H new ATOM 0 HA GLN A 32 0.166 5.096 4.173 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.075 6.563 2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.432 6.654 2.158 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.600 3.983 2.396 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.310 4.324 2.224 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.043 3.028 0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.508 3.854 -1.242 1.00 0.00 H new ATOM 454 N LEU A 33 -0.733 8.053 5.227 1.00 0.00 N ATOM 455 CA LEU A 33 -0.235 9.336 5.710 1.00 0.00 C ATOM 456 C LEU A 33 0.881 9.138 6.731 1.00 0.00 C ATOM 457 O LEU A 33 1.684 10.039 6.970 1.00 0.00 O ATOM 458 CB LEU A 33 -1.374 10.145 6.334 1.00 0.00 C ATOM 459 CG LEU A 33 -2.510 10.543 5.390 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.697 11.075 6.178 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.029 11.577 4.383 1.00 0.00 C ATOM 0 H LEU A 33 -1.725 7.892 5.404 1.00 0.00 H new ATOM 0 HA LEU A 33 0.169 9.884 4.859 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.797 9.566 7.155 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.953 11.053 6.767 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.831 9.656 4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.495 11.353 5.490 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.057 10.304 6.859 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.391 11.950 6.751 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.850 11.848 3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.681 12.465 4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.211 11.160 3.796 1.00 0.00 H new ATOM 473 N ILE A 34 0.925 7.951 7.328 1.00 0.00 N ATOM 474 CA ILE A 34 1.945 7.634 8.320 1.00 0.00 C ATOM 475 C ILE A 34 3.304 7.422 7.663 1.00 0.00 C ATOM 476 O ILE A 34 4.345 7.680 8.268 1.00 0.00 O ATOM 477 CB ILE A 34 1.574 6.374 9.125 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.077 5.119 8.409 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.069 6.304 9.336 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.610 3.830 9.048 1.00 0.00 C ATOM 0 H ILE A 34 0.267 7.194 7.142 1.00 0.00 H new ATOM 0 HA ILE A 34 2.001 8.485 8.998 1.00 0.00 H new ATOM 0 HB ILE A 34 2.055 6.430 10.102 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.742 5.143 7.372 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.167 5.133 8.392 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.177 5.408 9.906 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.263 7.186 9.884 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.433 6.268 8.369 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.005 2.982 8.488 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.968 3.783 10.077 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.521 3.794 9.041 1.00 0.00 H new ATOM 492 N HIS A 35 3.287 6.952 6.420 1.00 0.00 N ATOM 493 CA HIS A 35 4.520 6.708 5.678 1.00 0.00 C ATOM 494 C HIS A 35 5.111 8.016 5.161 1.00 0.00 C ATOM 495 O HIS A 35 6.330 8.169 5.083 1.00 0.00 O ATOM 496 CB HIS A 35 4.257 5.757 4.510 1.00 0.00 C ATOM 497 CG HIS A 35 4.082 4.329 4.927 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.093 3.581 5.493 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.004 3.513 4.861 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.645 2.366 5.754 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.380 2.299 5.380 1.00 0.00 N ATOM 0 H HIS A 35 2.434 6.732 5.905 1.00 0.00 H new ATOM 0 HA HIS A 35 5.239 6.248 6.357 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.362 6.084 3.980 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.086 5.822 3.806 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.029 3.769 4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.216 1.564 6.198 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.780 1.478 5.463 1.00 0.00 H new