USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 177:sc= -0.861! USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -1.19 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.13 K(o=-7.6,f=-9.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.36 K(o=-7.6,f=-8.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-2.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -53:sc= 0.881 USER MOD Single : A 24 GLN : amide:sc= -0.249 X(o=-0.25,f=-0.056) USER MOD Single : A 25 ASN : amide:sc= -0.689 K(o=-0.69,f=-1.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.97! C(o=-3!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.089 -2.693 -1.563 1.00 0.00 N ATOM 160 CA LYS A 14 -1.763 -3.092 -1.108 1.00 0.00 C ATOM 161 C LYS A 14 -0.683 -2.235 -1.761 1.00 0.00 C ATOM 162 O LYS A 14 -0.667 -2.060 -2.979 1.00 0.00 O ATOM 163 CB LYS A 14 -1.516 -4.570 -1.423 1.00 0.00 C ATOM 164 CG LYS A 14 -0.049 -4.963 -1.387 1.00 0.00 C ATOM 165 CD LYS A 14 0.122 -6.466 -1.245 1.00 0.00 C ATOM 166 CE LYS A 14 1.585 -6.872 -1.340 1.00 0.00 C ATOM 167 NZ LYS A 14 1.756 -8.349 -1.271 1.00 0.00 N ATOM 0 HA LYS A 14 -1.717 -2.944 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.065 -5.182 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.920 -4.795 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.442 -4.625 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.443 -4.460 -0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.285 -6.791 -0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.449 -6.973 -2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.005 -6.501 -2.275 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.145 -6.403 -0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.767 -8.585 -1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.378 -8.700 -0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.243 -8.795 -2.058 1.00 0.00 H new ATOM 181 N CYS A 15 0.219 -1.704 -0.942 1.00 0.00 N ATOM 182 CA CYS A 15 1.304 -0.866 -1.439 1.00 0.00 C ATOM 183 C CYS A 15 2.278 -1.682 -2.285 1.00 0.00 C ATOM 184 O CYS A 15 2.307 -2.909 -2.206 1.00 0.00 O ATOM 185 CB CYS A 15 2.048 -0.213 -0.273 1.00 0.00 C ATOM 186 SG CYS A 15 3.547 0.698 -0.763 1.00 0.00 S ATOM 0 H CYS A 15 0.220 -1.839 0.069 1.00 0.00 H new ATOM 0 HA CYS A 15 0.870 -0.087 -2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.371 0.471 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.324 -0.985 0.446 1.00 0.00 H new ATOM 0 HG CYS A 15 4.067 1.272 0.281 1.00 0.00 H new ATOM 191 N ASN A 16 3.074 -0.990 -3.094 1.00 0.00 N ATOM 192 CA ASN A 16 4.049 -1.649 -3.954 1.00 0.00 C ATOM 193 C ASN A 16 5.472 -1.369 -3.479 1.00 0.00 C ATOM 194 O ASN A 16 6.353 -2.220 -3.594 1.00 0.00 O ATOM 195 CB ASN A 16 3.882 -1.182 -5.402 1.00 0.00 C ATOM 196 CG ASN A 16 2.705 -1.844 -6.091 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.718 -2.206 -5.449 1.00 0.00 O ATOM 198 ND2 ASN A 16 2.804 -2.007 -7.405 1.00 0.00 N ATOM 0 H ASN A 16 3.063 0.027 -3.172 1.00 0.00 H new ATOM 0 HA ASN A 16 3.873 -2.723 -3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.748 -0.100 -5.419 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.794 -1.399 -5.958 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.044 -2.447 -7.923 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.640 -1.692 -7.896 1.00 0.00 H new ATOM 205 N GLU A 17 5.686 -0.171 -2.944 1.00 0.00 N ATOM 206 CA GLU A 17 7.001 0.220 -2.452 1.00 0.00 C ATOM 207 C GLU A 17 7.518 -0.782 -1.424 1.00 0.00 C ATOM 208 O GLU A 17 8.571 -1.393 -1.610 1.00 0.00 O ATOM 209 CB GLU A 17 6.943 1.619 -1.833 1.00 0.00 C ATOM 210 CG GLU A 17 6.894 2.737 -2.860 1.00 0.00 C ATOM 211 CD GLU A 17 8.168 2.837 -3.676 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.188 3.304 -3.128 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.144 2.447 -4.862 1.00 0.00 O ATOM 0 H GLU A 17 4.966 0.544 -2.841 1.00 0.00 H new ATOM 0 HA GLU A 17 7.688 0.233 -3.298 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.064 1.687 -1.192 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.815 1.761 -1.195 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.050 2.573 -3.530 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.718 3.685 -2.351 1.00 0.00 H new ATOM 220 N CYS A 18 6.770 -0.946 -0.338 1.00 0.00 N ATOM 221 CA CYS A 18 7.151 -1.872 0.721 1.00 0.00 C ATOM 222 C CYS A 18 6.375 -3.181 0.604 1.00 0.00 C ATOM 223 O CYS A 18 6.951 -4.265 0.679 1.00 0.00 O ATOM 224 CB CYS A 18 6.903 -1.241 2.093 1.00 0.00 C ATOM 225 SG CYS A 18 5.159 -0.825 2.417 1.00 0.00 S ATOM 0 H CYS A 18 5.896 -0.449 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 18 8.214 -2.089 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.251 -1.928 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.503 -0.335 2.178 1.00 0.00 H new ATOM 0 HG CYS A 18 4.623 -0.334 1.339 1.00 0.00 H new ATOM 230 N GLY A 19 5.063 -3.070 0.420 1.00 0.00 N ATOM 231 CA GLY A 19 4.229 -4.251 0.295 1.00 0.00 C ATOM 232 C GLY A 19 3.228 -4.377 1.426 1.00 0.00 C ATOM 233 O GLY A 19 2.852 -5.483 1.814 1.00 0.00 O ATOM 0 H GLY A 19 4.563 -2.183 0.355 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.696 -4.217 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.862 -5.138 0.274 1.00 0.00 H new ATOM 237 N LYS A 20 2.795 -3.239 1.960 1.00 0.00 N ATOM 238 CA LYS A 20 1.831 -3.225 3.054 1.00 0.00 C ATOM 239 C LYS A 20 0.409 -3.394 2.529 1.00 0.00 C ATOM 240 O LYS A 20 0.163 -3.284 1.328 1.00 0.00 O ATOM 241 CB LYS A 20 1.943 -1.918 3.842 1.00 0.00 C ATOM 242 CG LYS A 20 1.565 -2.056 5.307 1.00 0.00 C ATOM 243 CD LYS A 20 2.238 -0.994 6.160 1.00 0.00 C ATOM 244 CE LYS A 20 1.469 -0.743 7.448 1.00 0.00 C ATOM 245 NZ LYS A 20 2.242 0.101 8.400 1.00 0.00 N ATOM 0 H LYS A 20 3.097 -2.314 1.652 1.00 0.00 H new ATOM 0 HA LYS A 20 2.057 -4.062 3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.966 -1.548 3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.301 -1.168 3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.483 -1.977 5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.849 -3.045 5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.255 -1.307 6.397 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.314 -0.066 5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.522 -0.255 7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.230 -1.696 7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.684 0.249 9.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.134 -0.376 8.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.449 1.020 7.960 1.00 0.00 H new ATOM 259 N VAL A 21 -0.524 -3.660 3.437 1.00 0.00 N ATOM 260 CA VAL A 21 -1.923 -3.842 3.066 1.00 0.00 C ATOM 261 C VAL A 21 -2.841 -3.028 3.971 1.00 0.00 C ATOM 262 O VAL A 21 -2.595 -2.900 5.170 1.00 0.00 O ATOM 263 CB VAL A 21 -2.334 -5.324 3.135 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.815 -5.483 2.828 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.491 -6.156 2.180 1.00 0.00 C ATOM 0 H VAL A 21 -0.337 -3.754 4.435 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.026 -3.492 2.039 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.157 -5.685 4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.087 -6.537 2.882 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.400 -4.920 3.556 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.022 -5.106 1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.795 -7.201 2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.634 -5.796 1.161 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.439 -6.068 2.452 1.00 0.00 H new ATOM 275 N PHE A 22 -3.902 -2.480 3.388 1.00 0.00 N ATOM 276 CA PHE A 22 -4.859 -1.678 4.141 1.00 0.00 C ATOM 277 C PHE A 22 -6.291 -2.015 3.736 1.00 0.00 C ATOM 278 O PHE A 22 -6.539 -2.489 2.626 1.00 0.00 O ATOM 279 CB PHE A 22 -4.593 -0.187 3.920 1.00 0.00 C ATOM 280 CG PHE A 22 -3.170 0.214 4.186 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.766 0.582 5.460 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.236 0.222 3.163 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.458 0.951 5.708 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.926 0.590 3.405 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.536 0.956 4.679 1.00 0.00 C ATOM 0 H PHE A 22 -4.121 -2.577 2.396 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.735 -1.910 5.199 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.849 0.071 2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.252 0.391 4.567 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.482 0.580 6.268 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.535 -0.063 2.165 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.156 1.235 6.705 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.207 0.591 2.599 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.487 1.245 4.870 1.00 0.00 H new ATOM 295 N THR A 23 -7.230 -1.770 4.644 1.00 0.00 N ATOM 296 CA THR A 23 -8.637 -2.049 4.383 1.00 0.00 C ATOM 297 C THR A 23 -9.411 -0.765 4.110 1.00 0.00 C ATOM 298 O THR A 23 -10.597 -0.667 4.422 1.00 0.00 O ATOM 299 CB THR A 23 -9.291 -2.788 5.566 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.626 -3.175 5.223 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.316 -1.908 6.807 1.00 0.00 C ATOM 0 H THR A 23 -7.042 -1.379 5.567 1.00 0.00 H new ATOM 0 HA THR A 23 -8.675 -2.687 3.500 1.00 0.00 H new ATOM 0 HB THR A 23 -8.699 -3.677 5.783 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.122 -2.392 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.782 -2.451 7.629 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.296 -1.638 7.082 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.887 -1.003 6.600 1.00 0.00 H new ATOM 309 N GLN A 24 -8.732 0.217 3.526 1.00 0.00 N ATOM 310 CA GLN A 24 -9.357 1.496 3.211 1.00 0.00 C ATOM 311 C GLN A 24 -8.420 2.373 2.388 1.00 0.00 C ATOM 312 O GLN A 24 -7.396 2.841 2.884 1.00 0.00 O ATOM 313 CB GLN A 24 -9.757 2.223 4.496 1.00 0.00 C ATOM 314 CG GLN A 24 -10.240 3.645 4.266 1.00 0.00 C ATOM 315 CD GLN A 24 -11.259 4.090 5.297 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.085 5.115 5.956 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.330 3.318 5.442 1.00 0.00 N ATOM 0 H GLN A 24 -7.749 0.151 3.261 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.251 1.298 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.544 1.657 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.903 2.243 5.173 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.386 4.323 4.289 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.679 3.719 3.271 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.433 2.477 4.874 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.049 3.566 6.121 1.00 0.00 H new ATOM 326 N ASN A 25 -8.776 2.590 1.126 1.00 0.00 N ATOM 327 CA ASN A 25 -7.966 3.411 0.233 1.00 0.00 C ATOM 328 C ASN A 25 -7.311 4.559 0.994 1.00 0.00 C ATOM 329 O ASN A 25 -6.149 4.891 0.757 1.00 0.00 O ATOM 330 CB ASN A 25 -8.825 3.963 -0.906 1.00 0.00 C ATOM 331 CG ASN A 25 -9.541 5.244 -0.522 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.961 6.329 -0.566 1.00 0.00 O ATOM 333 ND2 ASN A 25 -10.807 5.122 -0.141 1.00 0.00 N ATOM 0 H ASN A 25 -9.620 2.209 0.699 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.181 2.782 -0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.195 4.149 -1.776 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.560 3.213 -1.200 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.340 5.948 0.131 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.247 4.202 -0.120 1.00 0.00 H new ATOM 340 N SER A 26 -8.064 5.161 1.909 1.00 0.00 N ATOM 341 CA SER A 26 -7.557 6.274 2.703 1.00 0.00 C ATOM 342 C SER A 26 -6.265 5.889 3.417 1.00 0.00 C ATOM 343 O SER A 26 -5.192 6.407 3.106 1.00 0.00 O ATOM 344 CB SER A 26 -8.606 6.717 3.726 1.00 0.00 C ATOM 345 OG SER A 26 -8.426 8.076 4.085 1.00 0.00 O ATOM 0 H SER A 26 -9.027 4.897 2.119 1.00 0.00 H new ATOM 0 HA SER A 26 -7.345 7.103 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.604 6.576 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.538 6.091 4.615 1.00 0.00 H new ATOM 0 HG SER A 26 -9.109 8.335 4.738 1.00 0.00 H new ATOM 351 N HIS A 27 -6.376 4.976 4.377 1.00 0.00 N ATOM 352 CA HIS A 27 -5.217 4.520 5.136 1.00 0.00 C ATOM 353 C HIS A 27 -4.032 4.258 4.212 1.00 0.00 C ATOM 354 O HIS A 27 -2.876 4.413 4.609 1.00 0.00 O ATOM 355 CB HIS A 27 -5.560 3.251 5.917 1.00 0.00 C ATOM 356 CG HIS A 27 -6.863 3.333 6.651 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.581 2.221 7.038 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.576 4.404 7.072 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.680 2.604 7.662 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.701 3.924 7.697 1.00 0.00 N ATOM 0 H HIS A 27 -7.256 4.538 4.648 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.941 5.306 5.838 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.593 2.408 5.227 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.762 3.047 6.631 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.310 5.442 6.941 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.434 1.949 8.074 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.434 4.494 8.119 1.00 0.00 H new ATOM 368 N LEU A 28 -4.325 3.860 2.979 1.00 0.00 N ATOM 369 CA LEU A 28 -3.283 3.575 1.999 1.00 0.00 C ATOM 370 C LEU A 28 -2.676 4.867 1.460 1.00 0.00 C ATOM 371 O LEU A 28 -1.497 5.147 1.676 1.00 0.00 O ATOM 372 CB LEU A 28 -3.853 2.747 0.846 1.00 0.00 C ATOM 373 CG LEU A 28 -3.048 2.762 -0.454 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.687 2.115 -0.247 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.813 2.056 -1.564 1.00 0.00 C ATOM 0 H LEU A 28 -5.276 3.727 2.634 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.498 3.004 2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.947 1.714 1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.860 3.106 0.631 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.893 3.799 -0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.129 2.135 -1.183 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.136 2.664 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.820 1.082 0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.225 2.077 -2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.000 1.021 -1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.763 2.564 -1.731 1.00 0.00 H new ATOM 387 N ALA A 29 -3.489 5.650 0.759 1.00 0.00 N ATOM 388 CA ALA A 29 -3.033 6.913 0.193 1.00 0.00 C ATOM 389 C ALA A 29 -2.137 7.663 1.174 1.00 0.00 C ATOM 390 O ALA A 29 -1.153 8.288 0.777 1.00 0.00 O ATOM 391 CB ALA A 29 -4.223 7.775 -0.202 1.00 0.00 C ATOM 0 H ALA A 29 -4.467 5.432 0.569 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.446 6.692 -0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.867 8.715 -0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.823 7.249 -0.944 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.832 7.979 0.678 1.00 0.00 H new ATOM 397 N ARG A 30 -2.484 7.596 2.455 1.00 0.00 N ATOM 398 CA ARG A 30 -1.712 8.270 3.492 1.00 0.00 C ATOM 399 C ARG A 30 -0.415 7.519 3.779 1.00 0.00 C ATOM 400 O ARG A 30 0.604 8.124 4.111 1.00 0.00 O ATOM 401 CB ARG A 30 -2.538 8.392 4.774 1.00 0.00 C ATOM 402 CG ARG A 30 -2.887 7.053 5.403 1.00 0.00 C ATOM 403 CD ARG A 30 -3.572 7.232 6.749 1.00 0.00 C ATOM 404 NE ARG A 30 -2.733 7.960 7.697 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.682 9.286 7.766 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.419 10.024 6.947 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.894 9.876 8.656 1.00 0.00 N ATOM 0 H ARG A 30 -3.295 7.082 2.800 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.462 9.268 3.133 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.984 8.990 5.497 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.459 8.931 4.553 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.540 6.494 4.733 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.980 6.462 5.531 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.511 7.768 6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.821 6.254 7.162 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.154 7.421 8.341 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.027 9.574 6.262 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.378 11.042 7.002 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.326 9.312 9.288 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.856 10.894 8.708 1.00 0.00 H new ATOM 421 N HIS A 31 -0.462 6.197 3.648 1.00 0.00 N ATOM 422 CA HIS A 31 0.709 5.363 3.893 1.00 0.00 C ATOM 423 C HIS A 31 1.798 5.638 2.860 1.00 0.00 C ATOM 424 O HIS A 31 2.959 5.852 3.209 1.00 0.00 O ATOM 425 CB HIS A 31 0.324 3.883 3.863 1.00 0.00 C ATOM 426 CG HIS A 31 1.450 2.978 3.470 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.445 2.591 4.343 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.736 2.382 2.289 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.294 1.797 3.716 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.887 1.654 2.468 1.00 0.00 N ATOM 0 H HIS A 31 -1.298 5.681 3.374 1.00 0.00 H new ATOM 0 HA HIS A 31 1.099 5.609 4.881 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.039 3.591 4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.502 3.745 3.165 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.514 2.874 5.321 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.165 2.464 1.376 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.172 1.342 4.150 1.00 0.00 H new ATOM 438 N ARG A 32 1.415 5.629 1.587 1.00 0.00 N ATOM 439 CA ARG A 32 2.359 5.876 0.504 1.00 0.00 C ATOM 440 C ARG A 32 3.257 7.067 0.825 1.00 0.00 C ATOM 441 O ARG A 32 4.358 7.189 0.291 1.00 0.00 O ATOM 442 CB ARG A 32 1.610 6.127 -0.806 1.00 0.00 C ATOM 443 CG ARG A 32 0.952 4.883 -1.380 1.00 0.00 C ATOM 444 CD ARG A 32 -0.215 5.238 -2.288 1.00 0.00 C ATOM 445 NE ARG A 32 0.214 5.475 -3.663 1.00 0.00 N ATOM 446 CZ ARG A 32 0.609 4.511 -4.487 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.630 3.250 -4.075 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.985 4.806 -5.725 1.00 0.00 N ATOM 0 H ARG A 32 0.458 5.453 1.281 1.00 0.00 H new ATOM 0 HA ARG A 32 2.985 4.991 0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.847 6.887 -0.638 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.306 6.531 -1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.688 4.307 -1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.601 4.247 -0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.947 4.430 -2.271 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.714 6.128 -1.905 1.00 0.00 H new ATOM 0 HE ARG A 32 0.210 6.434 -4.010 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.342 3.019 -3.124 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.934 2.511 -4.709 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.971 5.774 -6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.288 4.064 -6.356 1.00 0.00 H new ATOM 462 N GLY A 33 2.778 7.943 1.703 1.00 0.00 N ATOM 463 CA GLY A 33 3.549 9.113 2.080 1.00 0.00 C ATOM 464 C GLY A 33 4.921 8.755 2.615 1.00 0.00 C ATOM 465 O GLY A 33 5.915 9.395 2.272 1.00 0.00 O ATOM 0 H GLY A 33 1.870 7.863 2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.659 9.766 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.003 9.676 2.837 1.00 0.00 H new ATOM 469 N ILE A 34 4.976 7.730 3.460 1.00 0.00 N ATOM 470 CA ILE A 34 6.237 7.289 4.043 1.00 0.00 C ATOM 471 C ILE A 34 7.292 7.063 2.966 1.00 0.00 C ATOM 472 O ILE A 34 8.492 7.069 3.245 1.00 0.00 O ATOM 473 CB ILE A 34 6.059 5.991 4.852 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.889 4.797 3.911 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.865 6.109 5.788 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.857 3.464 4.625 1.00 0.00 C ATOM 0 H ILE A 34 4.163 7.190 3.756 1.00 0.00 H new ATOM 0 HA ILE A 34 6.570 8.082 4.712 1.00 0.00 H new ATOM 0 HB ILE A 34 6.953 5.831 5.454 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.965 4.919 3.345 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.706 4.794 3.190 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.753 5.184 6.353 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.024 6.938 6.478 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.962 6.290 5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.734 2.663 3.896 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.791 3.320 5.168 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.023 3.447 5.326 1.00 0.00 H new ATOM 488 N HIS A 35 6.838 6.864 1.733 1.00 0.00 N ATOM 489 CA HIS A 35 7.743 6.638 0.611 1.00 0.00 C ATOM 490 C HIS A 35 8.050 7.946 -0.111 1.00 0.00 C ATOM 491 O HIS A 35 9.202 8.233 -0.438 1.00 0.00 O ATOM 492 CB HIS A 35 7.137 5.632 -0.367 1.00 0.00 C ATOM 493 CG HIS A 35 6.776 4.323 0.267 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.682 3.548 0.960 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.600 3.655 0.311 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.079 2.459 1.401 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.815 2.500 1.022 1.00 0.00 N ATOM 0 H HIS A 35 5.849 6.855 1.485 1.00 0.00 H new ATOM 0 HA HIS A 35 8.675 6.233 1.005 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.244 6.067 -0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.845 5.452 -1.176 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.664 3.780 1.109 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.667 3.971 -0.131 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.541 1.669 1.974 1.00 0.00 H new