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 146:sc= 1.06 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.802 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -7.44! C(o=-8.8!,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.18 X(o=-8.8,f=-9!) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0594) USER MOD Single : A 16 ASN : amide:sc= 0.45 K(o=0.45,f=-0.25) 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= -0.0893 X(o=-0.089,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-2.3!) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0834 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) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.898 -3.643 -0.535 1.00 0.00 N ATOM 149 CA PHE A 13 -6.917 -2.580 -0.350 1.00 0.00 C ATOM 150 C PHE A 13 -5.661 -3.113 0.334 1.00 0.00 C ATOM 151 O PHE A 13 -5.728 -3.687 1.421 1.00 0.00 O ATOM 152 CB PHE A 13 -7.518 -1.441 0.477 1.00 0.00 C ATOM 153 CG PHE A 13 -8.831 -0.943 -0.054 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.877 -0.134 -1.178 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.020 -1.284 0.570 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.085 0.326 -1.668 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.231 -0.828 0.085 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.263 -0.022 -1.037 1.00 0.00 C ATOM 0 HA PHE A 13 -6.640 -2.199 -1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.656 -1.781 1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.810 -0.613 0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.959 0.140 -1.677 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.000 -1.914 1.447 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.107 0.957 -2.544 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.150 -1.101 0.582 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.208 0.335 -1.420 1.00 0.00 H new ATOM 168 N LYS A 14 -4.516 -2.919 -0.311 1.00 0.00 N ATOM 169 CA LYS A 14 -3.244 -3.378 0.233 1.00 0.00 C ATOM 170 C LYS A 14 -2.159 -2.322 0.045 1.00 0.00 C ATOM 171 O LYS A 14 -1.846 -1.933 -1.081 1.00 0.00 O ATOM 172 CB LYS A 14 -2.820 -4.686 -0.439 1.00 0.00 C ATOM 173 CG LYS A 14 -1.390 -5.093 -0.130 1.00 0.00 C ATOM 174 CD LYS A 14 -0.415 -4.517 -1.143 1.00 0.00 C ATOM 175 CE LYS A 14 0.925 -5.236 -1.099 1.00 0.00 C ATOM 176 NZ LYS A 14 1.804 -4.841 -2.234 1.00 0.00 N ATOM 0 H LYS A 14 -4.443 -2.447 -1.212 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.376 -3.552 1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.492 -5.483 -0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.935 -4.584 -1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.121 -4.751 0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.313 -6.180 -0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.839 -4.597 -2.144 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.266 -3.456 -0.944 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.426 -5.013 -0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.760 -6.313 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.765 -5.203 -2.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.429 -5.240 -3.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.832 -3.804 -2.307 1.00 0.00 H new ATOM 190 N CYS A 15 -1.587 -1.864 1.153 1.00 0.00 N ATOM 191 CA CYS A 15 -0.536 -0.854 1.110 1.00 0.00 C ATOM 192 C CYS A 15 0.690 -1.377 0.367 1.00 0.00 C ATOM 193 O CYS A 15 1.111 -2.515 0.567 1.00 0.00 O ATOM 194 CB CYS A 15 -0.146 -0.433 2.528 1.00 0.00 C ATOM 195 SG CYS A 15 1.121 0.874 2.594 1.00 0.00 S ATOM 0 H CYS A 15 -1.833 -2.176 2.092 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.921 0.013 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.038 -0.087 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.220 -1.307 3.067 1.00 0.00 H new ATOM 0 HG CYS A 15 0.898 1.643 3.618 1.00 0.00 H new ATOM 200 N ASN A 16 1.259 -0.535 -0.490 1.00 0.00 N ATOM 201 CA ASN A 16 2.437 -0.912 -1.263 1.00 0.00 C ATOM 202 C ASN A 16 3.711 -0.397 -0.599 1.00 0.00 C ATOM 203 O ASN A 16 4.814 -0.827 -0.934 1.00 0.00 O ATOM 204 CB ASN A 16 2.334 -0.364 -2.688 1.00 0.00 C ATOM 205 CG ASN A 16 3.132 -1.187 -3.682 1.00 0.00 C ATOM 206 OD1 ASN A 16 2.568 -1.815 -4.578 1.00 0.00 O ATOM 207 ND2 ASN A 16 4.451 -1.186 -3.527 1.00 0.00 N ATOM 0 H ASN A 16 0.924 0.412 -0.667 1.00 0.00 H new ATOM 0 HA ASN A 16 2.483 -2.000 -1.302 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.288 -0.345 -2.993 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.689 0.666 -2.705 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.040 -1.721 -4.165 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.875 -0.650 -2.770 1.00 0.00 H new ATOM 214 N GLU A 17 3.549 0.525 0.344 1.00 0.00 N ATOM 215 CA GLU A 17 4.686 1.098 1.055 1.00 0.00 C ATOM 216 C GLU A 17 5.256 0.104 2.062 1.00 0.00 C ATOM 217 O GLU A 17 6.472 -0.017 2.213 1.00 0.00 O ATOM 218 CB GLU A 17 4.272 2.386 1.771 1.00 0.00 C ATOM 219 CG GLU A 17 3.540 3.372 0.876 1.00 0.00 C ATOM 220 CD GLU A 17 3.520 4.776 1.449 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.564 5.458 1.381 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.462 5.192 1.964 1.00 0.00 O ATOM 0 H GLU A 17 2.642 0.891 0.633 1.00 0.00 H new ATOM 0 HA GLU A 17 5.459 1.330 0.323 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.633 2.132 2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.161 2.868 2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.017 3.390 -0.104 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.516 3.030 0.726 1.00 0.00 H new ATOM 229 N CYS A 18 4.368 -0.607 2.749 1.00 0.00 N ATOM 230 CA CYS A 18 4.780 -1.591 3.743 1.00 0.00 C ATOM 231 C CYS A 18 4.287 -2.985 3.366 1.00 0.00 C ATOM 232 O CYS A 18 5.042 -3.955 3.410 1.00 0.00 O ATOM 233 CB CYS A 18 4.247 -1.206 5.124 1.00 0.00 C ATOM 234 SG CYS A 18 2.429 -1.136 5.226 1.00 0.00 S ATOM 0 H CYS A 18 3.358 -0.520 2.635 1.00 0.00 H new ATOM 0 HA CYS A 18 5.869 -1.606 3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.614 -1.925 5.857 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.654 -0.233 5.400 1.00 0.00 H new ATOM 0 HG CYS A 18 1.968 -0.398 4.260 1.00 0.00 H new ATOM 239 N GLY A 19 3.013 -3.076 2.995 1.00 0.00 N ATOM 240 CA GLY A 19 2.441 -4.354 2.615 1.00 0.00 C ATOM 241 C GLY A 19 1.237 -4.724 3.459 1.00 0.00 C ATOM 242 O GLY A 19 0.866 -5.894 3.546 1.00 0.00 O ATOM 0 H GLY A 19 2.368 -2.287 2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.149 -4.320 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.200 -5.131 2.710 1.00 0.00 H new ATOM 246 N LYS A 20 0.625 -3.724 4.084 1.00 0.00 N ATOM 247 CA LYS A 20 -0.544 -3.948 4.926 1.00 0.00 C ATOM 248 C LYS A 20 -1.798 -4.133 4.077 1.00 0.00 C ATOM 249 O LYS A 20 -1.751 -4.035 2.850 1.00 0.00 O ATOM 250 CB LYS A 20 -0.736 -2.776 5.890 1.00 0.00 C ATOM 251 CG LYS A 20 -0.010 -2.951 7.213 1.00 0.00 C ATOM 252 CD LYS A 20 -0.563 -2.022 8.280 1.00 0.00 C ATOM 253 CE LYS A 20 -0.141 -2.460 9.674 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.708 -1.576 10.729 1.00 0.00 N ATOM 0 H LYS A 20 0.920 -2.749 4.023 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.378 -4.859 5.501 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.386 -1.862 5.411 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.801 -2.647 6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.103 -3.985 7.546 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.053 -2.755 7.074 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.214 -1.006 8.096 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.651 -2.002 8.218 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.467 -3.486 9.846 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.947 -2.455 9.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.397 -1.908 11.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.377 -0.601 10.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.747 -1.600 10.681 1.00 0.00 H new ATOM 268 N THR A 21 -2.921 -4.399 4.738 1.00 0.00 N ATOM 269 CA THR A 21 -4.187 -4.596 4.045 1.00 0.00 C ATOM 270 C THR A 21 -5.358 -4.097 4.885 1.00 0.00 C ATOM 271 O THR A 21 -5.406 -4.320 6.095 1.00 0.00 O ATOM 272 CB THR A 21 -4.414 -6.081 3.701 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.384 -6.871 4.895 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.354 -6.579 2.730 1.00 0.00 C ATOM 0 H THR A 21 -2.978 -4.483 5.753 1.00 0.00 H new ATOM 0 HA THR A 21 -4.134 -4.020 3.121 1.00 0.00 H new ATOM 0 HB THR A 21 -5.391 -6.177 3.228 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.531 -7.813 4.668 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.534 -7.629 2.502 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.399 -5.995 1.811 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.368 -6.470 3.181 1.00 0.00 H new ATOM 282 N PHE A 22 -6.300 -3.422 4.236 1.00 0.00 N ATOM 283 CA PHE A 22 -7.471 -2.891 4.924 1.00 0.00 C ATOM 284 C PHE A 22 -8.745 -3.187 4.138 1.00 0.00 C ATOM 285 O PHE A 22 -8.774 -3.064 2.913 1.00 0.00 O ATOM 286 CB PHE A 22 -7.326 -1.382 5.132 1.00 0.00 C ATOM 287 CG PHE A 22 -5.978 -0.976 5.657 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.858 -1.036 4.844 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.833 -0.535 6.962 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.616 -0.663 5.325 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.594 -0.161 7.448 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.485 -0.224 6.628 1.00 0.00 C ATOM 0 H PHE A 22 -6.276 -3.230 3.235 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.543 -3.380 5.896 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.506 -0.874 4.185 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.095 -1.044 5.827 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.956 -1.378 3.824 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.698 -0.483 7.607 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.750 -0.715 4.682 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.494 0.180 8.468 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.516 0.070 7.005 1.00 0.00 H new ATOM 302 N SER A 23 -9.796 -3.579 4.851 1.00 0.00 N ATOM 303 CA SER A 23 -11.072 -3.898 4.221 1.00 0.00 C ATOM 304 C SER A 23 -11.595 -2.708 3.422 1.00 0.00 C ATOM 305 O SER A 23 -11.995 -2.849 2.266 1.00 0.00 O ATOM 306 CB SER A 23 -12.098 -4.308 5.278 1.00 0.00 C ATOM 307 OG SER A 23 -13.288 -4.786 4.675 1.00 0.00 O ATOM 0 H SER A 23 -9.789 -3.683 5.866 1.00 0.00 H new ATOM 0 HA SER A 23 -10.914 -4.732 3.537 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.675 -5.082 5.919 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.327 -3.455 5.917 1.00 0.00 H new ATOM 0 HG SER A 23 -13.927 -5.043 5.372 1.00 0.00 H new ATOM 313 N HIS A 24 -11.589 -1.535 4.047 1.00 0.00 N ATOM 314 CA HIS A 24 -12.062 -0.319 3.396 1.00 0.00 C ATOM 315 C HIS A 24 -10.893 0.587 3.021 1.00 0.00 C ATOM 316 O HIS A 24 -9.839 0.549 3.654 1.00 0.00 O ATOM 317 CB HIS A 24 -13.031 0.431 4.311 1.00 0.00 C ATOM 318 CG HIS A 24 -14.450 -0.034 4.191 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.249 -0.299 5.283 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.212 -0.279 3.100 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.442 -0.689 4.868 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.445 -0.684 3.547 1.00 0.00 N ATOM 0 H HIS A 24 -11.262 -1.401 5.004 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.584 -0.605 2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.705 0.315 5.345 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.985 1.495 4.080 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.907 -0.175 2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.273 -0.965 5.501 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.235 -0.940 2.955 1.00 0.00 H new ATOM 330 N SER A 25 -11.088 1.399 1.987 1.00 0.00 N ATOM 331 CA SER A 25 -10.049 2.312 1.525 1.00 0.00 C ATOM 332 C SER A 25 -9.727 3.354 2.592 1.00 0.00 C ATOM 333 O SER A 25 -8.571 3.528 2.976 1.00 0.00 O ATOM 334 CB SER A 25 -10.487 3.005 0.234 1.00 0.00 C ATOM 335 OG SER A 25 -9.450 3.821 -0.284 1.00 0.00 O ATOM 0 H SER A 25 -11.956 1.443 1.453 1.00 0.00 H new ATOM 0 HA SER A 25 -9.149 1.729 1.329 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.769 2.257 -0.506 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.371 3.613 0.426 1.00 0.00 H new ATOM 0 HG SER A 25 -9.754 4.252 -1.110 1.00 0.00 H new ATOM 341 N ALA A 26 -10.759 4.044 3.066 1.00 0.00 N ATOM 342 CA ALA A 26 -10.587 5.068 4.089 1.00 0.00 C ATOM 343 C ALA A 26 -9.477 4.689 5.064 1.00 0.00 C ATOM 344 O ALA A 26 -8.695 5.539 5.490 1.00 0.00 O ATOM 345 CB ALA A 26 -11.894 5.291 4.836 1.00 0.00 C ATOM 0 H ALA A 26 -11.722 3.913 2.758 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.300 5.996 3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.752 6.058 5.597 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.663 5.614 4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.204 4.361 5.312 1.00 0.00 H new ATOM 351 N HIS A 27 -9.414 3.408 5.414 1.00 0.00 N ATOM 352 CA HIS A 27 -8.399 2.918 6.339 1.00 0.00 C ATOM 353 C HIS A 27 -7.009 3.005 5.716 1.00 0.00 C ATOM 354 O HIS A 27 -6.078 3.536 6.323 1.00 0.00 O ATOM 355 CB HIS A 27 -8.701 1.474 6.741 1.00 0.00 C ATOM 356 CG HIS A 27 -10.018 1.308 7.435 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.952 0.365 7.061 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.554 1.970 8.486 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.007 0.456 7.851 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.790 1.422 8.725 1.00 0.00 N ATOM 0 H HIS A 27 -10.054 2.691 5.071 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.419 3.547 7.229 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.688 0.847 5.849 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.907 1.114 7.395 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.095 2.779 9.035 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.895 -0.155 7.792 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.436 1.714 9.459 1.00 0.00 H new ATOM 368 N LEU A 28 -6.875 2.480 4.503 1.00 0.00 N ATOM 369 CA LEU A 28 -5.598 2.498 3.798 1.00 0.00 C ATOM 370 C LEU A 28 -5.108 3.928 3.597 1.00 0.00 C ATOM 371 O LEU A 28 -4.042 4.303 4.085 1.00 0.00 O ATOM 372 CB LEU A 28 -5.731 1.796 2.445 1.00 0.00 C ATOM 373 CG LEU A 28 -4.588 2.025 1.456 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.280 1.491 2.018 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.902 1.373 0.117 1.00 0.00 C ATOM 0 H LEU A 28 -7.635 2.037 3.987 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.867 1.966 4.406 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.823 0.724 2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.660 2.123 1.978 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.480 3.098 1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.478 1.663 1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.048 2.005 2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.375 0.422 2.207 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.077 1.546 -0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.038 0.301 0.258 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.815 1.804 -0.292 1.00 0.00 H new ATOM 387 N SER A 29 -5.893 4.722 2.876 1.00 0.00 N ATOM 388 CA SER A 29 -5.538 6.110 2.608 1.00 0.00 C ATOM 389 C SER A 29 -5.021 6.792 3.872 1.00 0.00 C ATOM 390 O SER A 29 -4.019 7.507 3.841 1.00 0.00 O ATOM 391 CB SER A 29 -6.747 6.872 2.063 1.00 0.00 C ATOM 392 OG SER A 29 -7.741 7.033 3.060 1.00 0.00 O ATOM 0 H SER A 29 -6.780 4.427 2.467 1.00 0.00 H new ATOM 0 HA SER A 29 -4.745 6.118 1.860 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.431 7.850 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.165 6.335 1.212 1.00 0.00 H new ATOM 0 HG SER A 29 -8.502 7.524 2.687 1.00 0.00 H new ATOM 398 N LYS A 30 -5.712 6.565 4.984 1.00 0.00 N ATOM 399 CA LYS A 30 -5.325 7.155 6.260 1.00 0.00 C ATOM 400 C LYS A 30 -4.005 6.569 6.752 1.00 0.00 C ATOM 401 O LYS A 30 -3.139 7.291 7.244 1.00 0.00 O ATOM 402 CB LYS A 30 -6.419 6.924 7.305 1.00 0.00 C ATOM 403 CG LYS A 30 -6.424 7.958 8.418 1.00 0.00 C ATOM 404 CD LYS A 30 -7.806 8.109 9.031 1.00 0.00 C ATOM 405 CE LYS A 30 -8.104 6.991 10.018 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.458 7.130 10.622 1.00 0.00 N ATOM 0 H LYS A 30 -6.544 5.976 5.027 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.194 8.227 6.112 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.390 6.930 6.810 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.290 5.933 7.741 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.712 7.666 9.190 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.092 8.919 8.025 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.877 9.071 9.538 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.557 8.108 8.241 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.030 6.029 9.510 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.352 6.994 10.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.623 6.349 11.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.521 8.036 11.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.177 7.102 9.872 1.00 0.00 H new ATOM 420 N HIS A 31 -3.859 5.255 6.614 1.00 0.00 N ATOM 421 CA HIS A 31 -2.643 4.572 7.042 1.00 0.00 C ATOM 422 C HIS A 31 -1.460 4.965 6.163 1.00 0.00 C ATOM 423 O HIS A 31 -0.307 4.712 6.510 1.00 0.00 O ATOM 424 CB HIS A 31 -2.843 3.056 7.001 1.00 0.00 C ATOM 425 CG HIS A 31 -1.568 2.289 6.833 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.794 1.871 7.895 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.932 1.862 5.716 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.262 1.222 7.440 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.202 1.202 6.121 1.00 0.00 N ATOM 0 H HIS A 31 -4.567 4.642 6.209 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.427 4.875 8.067 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.331 2.737 7.922 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.517 2.809 6.181 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.256 2.013 4.697 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.042 0.782 8.044 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.887 0.767 5.503 1.00 0.00 H new ATOM 437 N GLN A 32 -1.755 5.584 5.024 1.00 0.00 N ATOM 438 CA GLN A 32 -0.715 6.010 4.095 1.00 0.00 C ATOM 439 C GLN A 32 -0.039 7.288 4.584 1.00 0.00 C ATOM 440 O GLN A 32 1.165 7.473 4.404 1.00 0.00 O ATOM 441 CB GLN A 32 -1.306 6.233 2.702 1.00 0.00 C ATOM 442 CG GLN A 32 -1.664 4.944 1.980 1.00 0.00 C ATOM 443 CD GLN A 32 -1.707 5.111 0.474 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.395 5.990 -0.045 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.969 4.266 -0.237 1.00 0.00 N ATOM 0 H GLN A 32 -2.705 5.801 4.723 1.00 0.00 H new ATOM 0 HA GLN A 32 0.035 5.221 4.042 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.200 6.851 2.790 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.591 6.792 2.098 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.936 4.175 2.236 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.635 4.593 2.331 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.414 3.552 0.235 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.958 4.331 -1.255 1.00 0.00 H new ATOM 454 N LEU A 33 -0.822 8.165 5.202 1.00 0.00 N ATOM 455 CA LEU A 33 -0.299 9.426 5.716 1.00 0.00 C ATOM 456 C LEU A 33 0.857 9.184 6.681 1.00 0.00 C ATOM 457 O LEU A 33 1.681 10.068 6.913 1.00 0.00 O ATOM 458 CB LEU A 33 -1.408 10.212 6.419 1.00 0.00 C ATOM 459 CG LEU A 33 -2.609 10.596 5.554 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.807 10.937 6.426 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.260 11.765 4.644 1.00 0.00 C ATOM 0 H LEU A 33 -1.820 8.027 5.359 1.00 0.00 H new ATOM 0 HA LEU A 33 0.072 10.007 4.872 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.767 9.621 7.262 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.975 11.124 6.830 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.871 9.741 4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.652 11.208 5.793 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.072 10.072 7.035 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.557 11.776 7.076 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.127 12.024 4.036 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.972 12.624 5.250 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.431 11.485 3.994 1.00 0.00 H new ATOM 473 N ILE A 34 0.912 7.979 7.239 1.00 0.00 N ATOM 474 CA ILE A 34 1.969 7.619 8.176 1.00 0.00 C ATOM 475 C ILE A 34 3.304 7.445 7.459 1.00 0.00 C ATOM 476 O ILE A 34 4.365 7.691 8.032 1.00 0.00 O ATOM 477 CB ILE A 34 1.633 6.320 8.932 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.049 5.101 8.107 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.147 6.265 9.256 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.436 3.806 8.591 1.00 0.00 C ATOM 0 H ILE A 34 0.237 7.236 7.058 1.00 0.00 H new ATOM 0 HA ILE A 34 2.047 8.437 8.892 1.00 0.00 H new ATOM 0 HB ILE A 34 2.190 6.308 9.869 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.764 5.262 7.067 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.135 5.010 8.130 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.075 5.341 9.790 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.121 7.118 9.879 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.429 6.296 8.331 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.775 2.985 7.960 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.741 3.622 9.621 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.349 3.877 8.542 1.00 0.00 H new ATOM 492 N HIS A 35 3.242 7.021 6.200 1.00 0.00 N ATOM 493 CA HIS A 35 4.446 6.816 5.403 1.00 0.00 C ATOM 494 C HIS A 35 5.015 8.149 4.926 1.00 0.00 C ATOM 495 O HIS A 35 6.213 8.268 4.670 1.00 0.00 O ATOM 496 CB HIS A 35 4.142 5.919 4.203 1.00 0.00 C ATOM 497 CG HIS A 35 4.014 4.469 4.556 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.067 3.714 5.028 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.949 3.636 4.506 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.655 2.478 5.250 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.373 2.405 4.942 1.00 0.00 N ATOM 0 H HIS A 35 2.372 6.813 5.711 1.00 0.00 H new ATOM 0 HA HIS A 35 5.190 6.328 6.032 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.216 6.254 3.735 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.934 6.036 3.463 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.951 3.892 4.183 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.263 1.666 5.620 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.792 1.570 5.016 1.00 0.00 H new