USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 169 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 24 GLN : amide:sc= -0.289 K(o=-0.29,f=-1.8!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -130:sc= -0.846 USER MOD Set 2.2: A 18 CYS SG : rot -135:sc= -1.16 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.57! K(o=-3.6!,f=-4.7) USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.11) USER MOD Single : A 16 ASN : amide:sc= -0.0321 K(o=-0.032,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ -98:sc= 1.22 (180deg=-0.981) USER MOD Single : A 23 SER OG : rot 180:sc= -0.634 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0535 F(o=-1.3,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 2.143 6.095 -1.847 1.00 0.00 N ATOM 160 CA LYS A 14 1.468 5.867 -0.575 1.00 0.00 C ATOM 161 C LYS A 14 0.300 4.900 -0.744 1.00 0.00 C ATOM 162 O LYS A 14 -0.323 4.843 -1.804 1.00 0.00 O ATOM 163 CB LYS A 14 0.966 7.192 0.005 1.00 0.00 C ATOM 164 CG LYS A 14 -0.282 7.721 -0.680 1.00 0.00 C ATOM 165 CD LYS A 14 -1.545 7.264 0.031 1.00 0.00 C ATOM 166 CE LYS A 14 -2.649 8.305 -0.068 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.510 8.088 -1.263 1.00 0.00 N ATOM 0 HA LYS A 14 2.187 5.424 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.759 7.059 1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.758 7.937 -0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.251 8.810 -0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.302 7.380 -1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.889 6.325 -0.404 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.322 7.067 1.080 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.262 8.271 0.832 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.207 9.300 -0.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.103 8.927 -1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.911 7.926 -2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.118 7.259 -1.107 1.00 0.00 H new ATOM 181 N CYS A 15 0.009 4.141 0.307 1.00 0.00 N ATOM 182 CA CYS A 15 -1.084 3.177 0.276 1.00 0.00 C ATOM 183 C CYS A 15 -2.407 3.865 -0.048 1.00 0.00 C ATOM 184 O CYS A 15 -2.868 4.729 0.697 1.00 0.00 O ATOM 185 CB CYS A 15 -1.190 2.451 1.619 1.00 0.00 C ATOM 186 SG CYS A 15 -1.929 0.789 1.509 1.00 0.00 S ATOM 0 H CYS A 15 0.516 4.175 1.192 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.871 2.449 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.194 2.366 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.785 3.057 2.302 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.873 0.674 2.395 1.00 0.00 H new ATOM 191 N ASN A 16 -3.013 3.474 -1.165 1.00 0.00 N ATOM 192 CA ASN A 16 -4.283 4.053 -1.588 1.00 0.00 C ATOM 193 C ASN A 16 -5.445 3.443 -0.810 1.00 0.00 C ATOM 194 O ASN A 16 -6.516 4.040 -0.708 1.00 0.00 O ATOM 195 CB ASN A 16 -4.490 3.837 -3.089 1.00 0.00 C ATOM 196 CG ASN A 16 -5.395 4.887 -3.704 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.980 5.709 -2.999 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.513 4.865 -5.027 1.00 0.00 N ATOM 0 H ASN A 16 -2.645 2.759 -1.793 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.253 5.123 -1.382 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.523 3.854 -3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.919 2.849 -3.256 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.107 5.548 -5.497 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.009 4.165 -5.572 1.00 0.00 H new ATOM 205 N GLU A 17 -5.223 2.252 -0.263 1.00 0.00 N ATOM 206 CA GLU A 17 -6.252 1.563 0.506 1.00 0.00 C ATOM 207 C GLU A 17 -6.566 2.317 1.795 1.00 0.00 C ATOM 208 O GLU A 17 -7.718 2.656 2.065 1.00 0.00 O ATOM 209 CB GLU A 17 -5.806 0.136 0.833 1.00 0.00 C ATOM 210 CG GLU A 17 -5.784 -0.786 -0.375 1.00 0.00 C ATOM 211 CD GLU A 17 -6.057 -2.232 -0.009 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.820 -2.467 0.951 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.508 -3.129 -0.683 1.00 0.00 O ATOM 0 H GLU A 17 -4.341 1.745 -0.338 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.157 1.524 -0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.810 0.168 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.475 -0.281 1.586 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.529 -0.451 -1.097 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.812 -0.716 -0.864 1.00 0.00 H new ATOM 220 N CYS A 18 -5.531 2.575 2.589 1.00 0.00 N ATOM 221 CA CYS A 18 -5.694 3.288 3.850 1.00 0.00 C ATOM 222 C CYS A 18 -5.339 4.763 3.691 1.00 0.00 C ATOM 223 O CYS A 18 -6.061 5.641 4.162 1.00 0.00 O ATOM 224 CB CYS A 18 -4.819 2.655 4.934 1.00 0.00 C ATOM 225 SG CYS A 18 -3.042 2.630 4.534 1.00 0.00 S ATOM 0 H CYS A 18 -4.571 2.301 2.381 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.740 3.215 4.148 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.963 3.200 5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.156 1.633 5.107 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.551 1.459 4.812 1.00 0.00 H new ATOM 230 N GLY A 19 -4.220 5.028 3.023 1.00 0.00 N ATOM 231 CA GLY A 19 -3.788 6.398 2.814 1.00 0.00 C ATOM 232 C GLY A 19 -2.594 6.767 3.672 1.00 0.00 C ATOM 233 O GLY A 19 -2.586 7.813 4.321 1.00 0.00 O ATOM 0 H GLY A 19 -3.605 4.319 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.534 6.539 1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.614 7.074 3.036 1.00 0.00 H new ATOM 237 N LYS A 20 -1.582 5.906 3.677 1.00 0.00 N ATOM 238 CA LYS A 20 -0.377 6.145 4.461 1.00 0.00 C ATOM 239 C LYS A 20 0.806 6.472 3.556 1.00 0.00 C ATOM 240 O LYS A 20 1.182 5.673 2.699 1.00 0.00 O ATOM 241 CB LYS A 20 -0.052 4.922 5.321 1.00 0.00 C ATOM 242 CG LYS A 20 0.862 5.229 6.495 1.00 0.00 C ATOM 243 CD LYS A 20 2.228 5.704 6.029 1.00 0.00 C ATOM 244 CE LYS A 20 3.317 5.329 7.022 1.00 0.00 C ATOM 245 NZ LYS A 20 4.571 6.098 6.786 1.00 0.00 N ATOM 0 H LYS A 20 -1.573 5.035 3.146 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.561 7.000 5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.982 4.495 5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.417 4.163 4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.405 5.994 7.123 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.977 4.337 7.111 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.454 5.266 5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.212 6.786 5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.963 5.514 8.036 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.526 4.262 6.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.234 5.519 6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.351 6.969 6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.005 6.343 7.699 1.00 0.00 H new ATOM 259 N ALA A 21 1.389 7.650 3.753 1.00 0.00 N ATOM 260 CA ALA A 21 2.531 8.080 2.956 1.00 0.00 C ATOM 261 C ALA A 21 3.834 7.521 3.518 1.00 0.00 C ATOM 262 O ALA A 21 4.102 7.628 4.715 1.00 0.00 O ATOM 263 CB ALA A 21 2.590 9.599 2.894 1.00 0.00 C ATOM 0 H ALA A 21 1.089 8.324 4.458 1.00 0.00 H new ATOM 0 HA ALA A 21 2.404 7.691 1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.448 9.906 2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.676 9.980 2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.689 10.001 3.902 1.00 0.00 H new ATOM 269 N PHE A 22 4.640 6.923 2.647 1.00 0.00 N ATOM 270 CA PHE A 22 5.915 6.346 3.057 1.00 0.00 C ATOM 271 C PHE A 22 7.081 7.091 2.414 1.00 0.00 C ATOM 272 O PHE A 22 6.888 8.089 1.721 1.00 0.00 O ATOM 273 CB PHE A 22 5.972 4.864 2.680 1.00 0.00 C ATOM 274 CG PHE A 22 4.806 4.069 3.195 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.584 4.104 2.543 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.932 3.286 4.332 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.510 3.374 3.014 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.861 2.554 4.807 1.00 0.00 C ATOM 279 CZ PHE A 22 2.648 2.598 4.148 1.00 0.00 C ATOM 0 H PHE A 22 4.433 6.825 1.653 1.00 0.00 H new ATOM 0 HA PHE A 22 5.998 6.442 4.140 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.011 4.775 1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.895 4.434 3.069 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.470 4.709 1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.878 3.248 4.852 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.563 3.410 2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.972 1.947 5.694 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.810 2.027 4.519 1.00 0.00 H new ATOM 289 N SER A 23 8.293 6.598 2.652 1.00 0.00 N ATOM 290 CA SER A 23 9.492 7.218 2.100 1.00 0.00 C ATOM 291 C SER A 23 9.792 6.677 0.706 1.00 0.00 C ATOM 292 O SER A 23 9.955 7.440 -0.245 1.00 0.00 O ATOM 293 CB SER A 23 10.688 6.975 3.023 1.00 0.00 C ATOM 294 OG SER A 23 10.863 5.592 3.277 1.00 0.00 O ATOM 0 H SER A 23 8.470 5.772 3.223 1.00 0.00 H new ATOM 0 HA SER A 23 9.314 8.291 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.591 7.382 2.568 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.539 7.505 3.964 1.00 0.00 H new ATOM 0 HG SER A 23 11.634 5.463 3.868 1.00 0.00 H new ATOM 300 N GLN A 24 9.864 5.354 0.595 1.00 0.00 N ATOM 301 CA GLN A 24 10.146 4.710 -0.682 1.00 0.00 C ATOM 302 C GLN A 24 9.106 3.639 -0.992 1.00 0.00 C ATOM 303 O GLN A 24 8.357 3.211 -0.113 1.00 0.00 O ATOM 304 CB GLN A 24 11.544 4.090 -0.667 1.00 0.00 C ATOM 305 CG GLN A 24 12.072 3.745 -2.051 1.00 0.00 C ATOM 306 CD GLN A 24 12.074 4.937 -2.988 1.00 0.00 C ATOM 307 OE1 GLN A 24 11.225 5.047 -3.873 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.031 5.837 -2.799 1.00 0.00 N ATOM 0 H GLN A 24 9.731 4.708 1.373 1.00 0.00 H new ATOM 0 HA GLN A 24 10.102 5.471 -1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.234 4.783 -0.186 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.525 3.186 -0.059 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.086 3.356 -1.962 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.462 2.951 -2.481 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.714 5.706 -2.053 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.083 6.660 -3.400 1.00 0.00 H new ATOM 317 N THR A 25 9.063 3.208 -2.250 1.00 0.00 N ATOM 318 CA THR A 25 8.114 2.188 -2.677 1.00 0.00 C ATOM 319 C THR A 25 8.196 0.953 -1.787 1.00 0.00 C ATOM 320 O THR A 25 7.177 0.437 -1.330 1.00 0.00 O ATOM 321 CB THR A 25 8.358 1.771 -4.139 1.00 0.00 C ATOM 322 OG1 THR A 25 8.461 2.933 -4.970 1.00 0.00 O ATOM 323 CG2 THR A 25 7.232 0.880 -4.643 1.00 0.00 C ATOM 0 H THR A 25 9.675 3.550 -2.991 1.00 0.00 H new ATOM 0 HA THR A 25 7.120 2.627 -2.593 1.00 0.00 H new ATOM 0 HB THR A 25 9.292 1.210 -4.182 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.618 2.659 -5.898 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.426 0.598 -5.678 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.175 -0.018 -4.027 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.287 1.420 -4.585 1.00 0.00 H new ATOM 331 N SER A 26 9.416 0.484 -1.545 1.00 0.00 N ATOM 332 CA SER A 26 9.631 -0.693 -0.712 1.00 0.00 C ATOM 333 C SER A 26 8.867 -0.575 0.603 1.00 0.00 C ATOM 334 O SER A 26 8.195 -1.513 1.031 1.00 0.00 O ATOM 335 CB SER A 26 11.124 -0.880 -0.432 1.00 0.00 C ATOM 336 OG SER A 26 11.794 -1.400 -1.568 1.00 0.00 O ATOM 0 H SER A 26 10.270 0.901 -1.914 1.00 0.00 H new ATOM 0 HA SER A 26 9.258 -1.563 -1.252 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.567 0.075 -0.150 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.257 -1.555 0.413 1.00 0.00 H new ATOM 0 HG SER A 26 12.746 -1.509 -1.365 1.00 0.00 H new ATOM 342 N LYS A 27 8.975 0.586 1.241 1.00 0.00 N ATOM 343 CA LYS A 27 8.294 0.831 2.507 1.00 0.00 C ATOM 344 C LYS A 27 6.791 0.612 2.367 1.00 0.00 C ATOM 345 O LYS A 27 6.179 -0.093 3.171 1.00 0.00 O ATOM 346 CB LYS A 27 8.570 2.256 2.991 1.00 0.00 C ATOM 347 CG LYS A 27 9.826 2.378 3.837 1.00 0.00 C ATOM 348 CD LYS A 27 11.073 2.474 2.974 1.00 0.00 C ATOM 349 CE LYS A 27 12.338 2.316 3.803 1.00 0.00 C ATOM 350 NZ LYS A 27 12.678 0.884 4.028 1.00 0.00 N ATOM 0 H LYS A 27 9.528 1.373 0.901 1.00 0.00 H new ATOM 0 HA LYS A 27 8.680 0.124 3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.659 2.914 2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.716 2.606 3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.753 3.261 4.472 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.906 1.515 4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.043 1.704 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.090 3.436 2.463 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.167 2.811 3.298 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.207 2.814 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.546 0.819 4.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.898 0.417 4.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.828 0.415 3.112 1.00 0.00 H new ATOM 364 N LEU A 28 6.202 1.219 1.343 1.00 0.00 N ATOM 365 CA LEU A 28 4.770 1.089 1.097 1.00 0.00 C ATOM 366 C LEU A 28 4.357 -0.378 1.044 1.00 0.00 C ATOM 367 O LEU A 28 3.463 -0.809 1.771 1.00 0.00 O ATOM 368 CB LEU A 28 4.392 1.785 -0.211 1.00 0.00 C ATOM 369 CG LEU A 28 3.088 1.324 -0.864 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.889 1.861 -0.099 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.036 1.766 -2.320 1.00 0.00 C ATOM 0 H LEU A 28 6.694 1.806 0.669 1.00 0.00 H new ATOM 0 HA LEU A 28 4.240 1.566 1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.322 2.856 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.203 1.640 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 28 3.054 0.235 -0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.970 1.523 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.919 1.495 0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.917 2.951 -0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.102 1.430 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.093 2.853 -2.372 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.876 1.332 -2.862 1.00 0.00 H new ATOM 383 N ALA A 29 5.017 -1.142 0.179 1.00 0.00 N ATOM 384 CA ALA A 29 4.722 -2.562 0.034 1.00 0.00 C ATOM 385 C ALA A 29 4.737 -3.267 1.386 1.00 0.00 C ATOM 386 O ALA A 29 3.717 -3.786 1.838 1.00 0.00 O ATOM 387 CB ALA A 29 5.717 -3.214 -0.914 1.00 0.00 C ATOM 0 H ALA A 29 5.759 -0.801 -0.432 1.00 0.00 H new ATOM 0 HA ALA A 29 3.721 -2.658 -0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.484 -4.274 -1.013 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.655 -2.736 -1.892 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.726 -3.099 -0.518 1.00 0.00 H new ATOM 393 N ARG A 30 5.901 -3.282 2.027 1.00 0.00 N ATOM 394 CA ARG A 30 6.049 -3.925 3.327 1.00 0.00 C ATOM 395 C ARG A 30 4.805 -3.712 4.184 1.00 0.00 C ATOM 396 O ARG A 30 4.477 -4.538 5.037 1.00 0.00 O ATOM 397 CB ARG A 30 7.280 -3.379 4.053 1.00 0.00 C ATOM 398 CG ARG A 30 7.854 -4.336 5.085 1.00 0.00 C ATOM 399 CD ARG A 30 8.781 -3.621 6.054 1.00 0.00 C ATOM 400 NE ARG A 30 9.127 -4.458 7.200 1.00 0.00 N ATOM 401 CZ ARG A 30 9.865 -4.037 8.221 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.332 -2.797 8.240 1.00 0.00 N ATOM 403 NH2 ARG A 30 10.137 -4.859 9.227 1.00 0.00 N ATOM 0 H ARG A 30 6.755 -2.856 1.667 1.00 0.00 H new ATOM 0 HA ARG A 30 6.177 -4.995 3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.051 -3.146 3.318 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.015 -2.443 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.041 -4.807 5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.399 -5.133 4.580 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.692 -3.325 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.303 -2.706 6.405 1.00 0.00 H new ATOM 0 HE ARG A 30 8.783 -5.418 7.217 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.125 -2.162 7.469 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.898 -2.477 9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.779 -5.814 9.216 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.704 -4.536 10.011 1.00 0.00 H new ATOM 417 N HIS A 31 4.115 -2.600 3.952 1.00 0.00 N ATOM 418 CA HIS A 31 2.907 -2.278 4.702 1.00 0.00 C ATOM 419 C HIS A 31 1.678 -2.901 4.046 1.00 0.00 C ATOM 420 O HIS A 31 0.894 -3.587 4.701 1.00 0.00 O ATOM 421 CB HIS A 31 2.732 -0.763 4.804 1.00 0.00 C ATOM 422 CG HIS A 31 1.310 -0.336 5.005 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.820 0.099 6.218 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.272 -0.277 4.138 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.459 0.405 6.089 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.816 0.186 4.836 1.00 0.00 N ATOM 0 H HIS A 31 4.372 -1.906 3.250 1.00 0.00 H new ATOM 0 HA HIS A 31 3.011 -2.692 5.705 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.335 -0.391 5.632 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.117 -0.299 3.896 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.360 0.173 7.080 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.295 -0.544 3.092 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.103 0.772 6.874 1.00 0.00 H new ATOM 434 N GLN A 32 1.518 -2.657 2.749 1.00 0.00 N ATOM 435 CA GLN A 32 0.384 -3.193 2.006 1.00 0.00 C ATOM 436 C GLN A 32 0.189 -4.676 2.305 1.00 0.00 C ATOM 437 O GLN A 32 -0.884 -5.231 2.066 1.00 0.00 O ATOM 438 CB GLN A 32 0.588 -2.987 0.504 1.00 0.00 C ATOM 439 CG GLN A 32 0.586 -1.525 0.085 1.00 0.00 C ATOM 440 CD GLN A 32 0.762 -1.347 -1.410 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.662 -2.126 -1.998 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.097 -0.517 -2.031 1.00 0.00 N flip ATOM 0 H GLN A 32 2.159 -2.092 2.192 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.511 -2.656 2.321 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.535 -3.440 0.209 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.199 -3.513 -0.037 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.352 -1.064 0.394 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.387 -1.000 0.606 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.584 0.062 -1.540 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.228 -0.408 -3.037 1.00 0.00 H new ATOM 451 N ARG A 33 1.232 -5.311 2.829 1.00 0.00 N ATOM 452 CA ARG A 33 1.175 -6.730 3.160 1.00 0.00 C ATOM 453 C ARG A 33 0.077 -7.006 4.182 1.00 0.00 C ATOM 454 O ARG A 33 -0.310 -8.156 4.396 1.00 0.00 O ATOM 455 CB ARG A 33 2.524 -7.203 3.704 1.00 0.00 C ATOM 456 CG ARG A 33 3.717 -6.628 2.959 1.00 0.00 C ATOM 457 CD ARG A 33 3.576 -6.811 1.456 1.00 0.00 C ATOM 458 NE ARG A 33 4.872 -6.952 0.797 1.00 0.00 N ATOM 459 CZ ARG A 33 5.014 -7.213 -0.497 1.00 0.00 C ATOM 460 NH1 ARG A 33 3.946 -7.360 -1.269 1.00 0.00 N ATOM 461 NH2 ARG A 33 6.227 -7.326 -1.023 1.00 0.00 N ATOM 0 H ARG A 33 2.127 -4.866 3.034 1.00 0.00 H new ATOM 0 HA ARG A 33 0.945 -7.281 2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.598 -6.930 4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.565 -8.291 3.654 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.815 -5.567 3.190 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.630 -7.114 3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.969 -7.693 1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.046 -5.956 1.035 1.00 0.00 H new ATOM 0 HE ARG A 33 5.714 -6.844 1.362 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.012 -7.273 -0.869 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.059 -7.560 -2.263 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.051 -7.212 -0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.335 -7.527 -2.017 1.00 0.00 H new ATOM 475 N ILE A 34 -0.421 -5.946 4.809 1.00 0.00 N ATOM 476 CA ILE A 34 -1.475 -6.075 5.808 1.00 0.00 C ATOM 477 C ILE A 34 -2.854 -5.924 5.175 1.00 0.00 C ATOM 478 O ILE A 34 -3.876 -6.125 5.832 1.00 0.00 O ATOM 479 CB ILE A 34 -1.319 -5.030 6.928 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.129 -3.774 6.600 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.148 -4.683 7.129 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.740 -3.130 5.288 1.00 0.00 C ATOM 0 H ILE A 34 -0.112 -4.988 4.643 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.383 -7.073 6.237 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.702 -5.455 7.856 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.188 -4.032 6.569 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.001 -3.049 7.404 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.241 -3.943 7.924 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.700 -5.582 7.403 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.555 -4.275 6.204 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.355 -2.246 5.120 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.690 -2.841 5.322 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.895 -3.839 4.475 1.00 0.00 H new