USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 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 15 CYS SG : rot 149:sc= -0.119 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.438 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.16 X(o=-2.7,f=-2.2) USER MOD Single : A 14 LYS NZ :NH3+ -139:sc= -1.24 (180deg=-3.65!) USER MOD Single : A 16 ASN : amide:sc= 0.318 K(o=0.32,f=-3.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.162 K(o=-0.16,f=-1.4!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -0.0393 (180deg=-0.318) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.18 F(o=-1.7,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.934 6.449 -1.871 1.00 0.00 N ATOM 160 CA LYS A 14 1.180 6.285 -0.634 1.00 0.00 C ATOM 161 C LYS A 14 0.057 5.269 -0.812 1.00 0.00 C ATOM 162 O LYS A 14 -0.625 5.256 -1.838 1.00 0.00 O ATOM 163 CB LYS A 14 0.600 7.628 -0.184 1.00 0.00 C ATOM 164 CG LYS A 14 -0.751 7.945 -0.801 1.00 0.00 C ATOM 165 CD LYS A 14 -1.893 7.507 0.102 1.00 0.00 C ATOM 166 CE LYS A 14 -2.313 8.622 1.048 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.345 8.793 2.167 1.00 0.00 N ATOM 0 HA LYS A 14 1.862 5.916 0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.503 7.627 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.302 8.421 -0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.824 9.016 -0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.837 7.446 -1.766 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.745 7.205 -0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.588 6.634 0.679 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.396 9.557 0.494 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.301 8.402 1.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.864 8.959 3.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.767 7.933 2.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.727 9.606 1.970 1.00 0.00 H new ATOM 181 N CYS A 15 -0.132 4.419 0.192 1.00 0.00 N ATOM 182 CA CYS A 15 -1.173 3.400 0.147 1.00 0.00 C ATOM 183 C CYS A 15 -2.537 4.028 -0.122 1.00 0.00 C ATOM 184 O CYS A 15 -3.023 4.842 0.661 1.00 0.00 O ATOM 185 CB CYS A 15 -1.209 2.619 1.462 1.00 0.00 C ATOM 186 SG CYS A 15 -2.059 1.012 1.350 1.00 0.00 S ATOM 0 H CYS A 15 0.423 4.416 1.048 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.941 2.715 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.187 2.454 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.703 3.227 2.220 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.520 0.177 2.188 1.00 0.00 H new ATOM 191 N ASN A 16 -3.151 3.641 -1.236 1.00 0.00 N ATOM 192 CA ASN A 16 -4.459 4.166 -1.610 1.00 0.00 C ATOM 193 C ASN A 16 -5.568 3.468 -0.828 1.00 0.00 C ATOM 194 O ASN A 16 -6.664 4.005 -0.674 1.00 0.00 O ATOM 195 CB ASN A 16 -4.692 3.993 -3.112 1.00 0.00 C ATOM 196 CG ASN A 16 -3.421 4.180 -3.919 1.00 0.00 C ATOM 197 OD1 ASN A 16 -2.482 3.392 -3.810 1.00 0.00 O ATOM 198 ND2 ASN A 16 -3.388 5.227 -4.735 1.00 0.00 N ATOM 0 H ASN A 16 -2.763 2.966 -1.895 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.479 5.228 -1.367 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.097 2.999 -3.302 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.440 4.712 -3.446 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.560 5.404 -5.304 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.190 5.854 -4.793 1.00 0.00 H new ATOM 205 N GLU A 17 -5.274 2.268 -0.338 1.00 0.00 N ATOM 206 CA GLU A 17 -6.247 1.496 0.427 1.00 0.00 C ATOM 207 C GLU A 17 -6.633 2.227 1.710 1.00 0.00 C ATOM 208 O GLU A 17 -7.804 2.531 1.937 1.00 0.00 O ATOM 209 CB GLU A 17 -5.684 0.114 0.763 1.00 0.00 C ATOM 210 CG GLU A 17 -5.440 -0.758 -0.457 1.00 0.00 C ATOM 211 CD GLU A 17 -5.484 -2.239 -0.134 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.384 -2.653 0.627 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.620 -2.983 -0.642 1.00 0.00 O ATOM 0 H GLU A 17 -4.371 1.809 -0.457 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.141 1.376 -0.185 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.746 0.235 1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.376 -0.398 1.432 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.190 -0.533 -1.216 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.469 -0.512 -0.886 1.00 0.00 H new ATOM 220 N CYS A 18 -5.639 2.506 2.547 1.00 0.00 N ATOM 221 CA CYS A 18 -5.872 3.199 3.808 1.00 0.00 C ATOM 222 C CYS A 18 -5.495 4.674 3.695 1.00 0.00 C ATOM 223 O CYS A 18 -6.252 5.552 4.106 1.00 0.00 O ATOM 224 CB CYS A 18 -5.069 2.541 4.932 1.00 0.00 C ATOM 225 SG CYS A 18 -3.267 2.560 4.669 1.00 0.00 S ATOM 0 H CYS A 18 -4.664 2.262 2.374 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.934 3.130 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.294 3.049 5.870 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.398 1.508 5.042 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.993 2.051 3.505 1.00 0.00 H new ATOM 230 N GLY A 19 -4.318 4.937 3.135 1.00 0.00 N ATOM 231 CA GLY A 19 -3.861 6.305 2.978 1.00 0.00 C ATOM 232 C GLY A 19 -2.591 6.585 3.757 1.00 0.00 C ATOM 233 O GLY A 19 -2.477 7.613 4.426 1.00 0.00 O ATOM 0 H GLY A 19 -3.673 4.227 2.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.687 6.508 1.921 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.644 6.987 3.309 1.00 0.00 H new ATOM 237 N LYS A 20 -1.633 5.669 3.672 1.00 0.00 N ATOM 238 CA LYS A 20 -0.364 5.820 4.374 1.00 0.00 C ATOM 239 C LYS A 20 0.746 6.225 3.410 1.00 0.00 C ATOM 240 O LYS A 20 0.999 5.543 2.418 1.00 0.00 O ATOM 241 CB LYS A 20 0.010 4.515 5.081 1.00 0.00 C ATOM 242 CG LYS A 20 0.978 4.705 6.236 1.00 0.00 C ATOM 243 CD LYS A 20 2.322 5.227 5.757 1.00 0.00 C ATOM 244 CE LYS A 20 3.454 4.765 6.662 1.00 0.00 C ATOM 245 NZ LYS A 20 3.564 5.606 7.886 1.00 0.00 N ATOM 0 H LYS A 20 -1.711 4.813 3.123 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.480 6.608 5.118 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.898 4.040 5.453 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.453 3.832 4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.552 5.402 6.958 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.119 3.756 6.754 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.505 4.883 4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.301 6.316 5.727 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.289 3.726 6.949 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.395 4.798 6.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.347 5.259 8.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.747 6.593 7.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.675 5.554 8.424 1.00 0.00 H new ATOM 259 N ALA A 21 1.406 7.339 3.710 1.00 0.00 N ATOM 260 CA ALA A 21 2.492 7.833 2.872 1.00 0.00 C ATOM 261 C ALA A 21 3.841 7.316 3.360 1.00 0.00 C ATOM 262 O ALA A 21 4.175 7.440 4.539 1.00 0.00 O ATOM 263 CB ALA A 21 2.486 9.354 2.842 1.00 0.00 C ATOM 0 H ALA A 21 1.208 7.916 4.527 1.00 0.00 H new ATOM 0 HA ALA A 21 2.335 7.461 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.302 9.709 2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.537 9.706 2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.615 9.738 3.854 1.00 0.00 H new ATOM 269 N PHE A 22 4.613 6.736 2.447 1.00 0.00 N ATOM 270 CA PHE A 22 5.926 6.199 2.785 1.00 0.00 C ATOM 271 C PHE A 22 7.032 6.983 2.085 1.00 0.00 C ATOM 272 O PHE A 22 6.761 7.891 1.298 1.00 0.00 O ATOM 273 CB PHE A 22 6.011 4.721 2.399 1.00 0.00 C ATOM 274 CG PHE A 22 4.812 3.921 2.823 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.632 3.981 2.099 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.865 3.110 3.945 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.527 3.246 2.485 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.763 2.372 4.335 1.00 0.00 C ATOM 279 CZ PHE A 22 2.592 2.442 3.606 1.00 0.00 C ATOM 0 H PHE A 22 4.352 6.626 1.467 1.00 0.00 H new ATOM 0 HA PHE A 22 6.063 6.295 3.862 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.127 4.642 1.318 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.905 4.287 2.848 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.575 4.610 1.223 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.777 3.054 4.521 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.614 3.300 1.911 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.818 1.741 5.210 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.729 1.869 3.912 1.00 0.00 H new ATOM 289 N SER A 23 8.278 6.627 2.378 1.00 0.00 N ATOM 290 CA SER A 23 9.426 7.300 1.780 1.00 0.00 C ATOM 291 C SER A 23 9.785 6.671 0.437 1.00 0.00 C ATOM 292 O SER A 23 10.011 7.374 -0.548 1.00 0.00 O ATOM 293 CB SER A 23 10.629 7.236 2.723 1.00 0.00 C ATOM 294 OG SER A 23 10.482 8.147 3.799 1.00 0.00 O ATOM 0 H SER A 23 8.519 5.877 3.026 1.00 0.00 H new ATOM 0 HA SER A 23 9.158 8.343 1.613 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.737 6.223 3.112 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.541 7.464 2.171 1.00 0.00 H new ATOM 0 HG SER A 23 11.263 8.086 4.388 1.00 0.00 H new ATOM 300 N GLN A 24 9.835 5.344 0.407 1.00 0.00 N ATOM 301 CA GLN A 24 10.168 4.620 -0.815 1.00 0.00 C ATOM 302 C GLN A 24 9.136 3.534 -1.102 1.00 0.00 C ATOM 303 O GLN A 24 8.310 3.206 -0.250 1.00 0.00 O ATOM 304 CB GLN A 24 11.561 3.999 -0.702 1.00 0.00 C ATOM 305 CG GLN A 24 12.234 3.767 -2.045 1.00 0.00 C ATOM 306 CD GLN A 24 13.747 3.803 -1.954 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.314 4.535 -1.142 1.00 0.00 O ATOM 308 NE2 GLN A 24 14.410 3.010 -2.788 1.00 0.00 N ATOM 0 H GLN A 24 9.649 4.748 1.214 1.00 0.00 H new ATOM 0 HA GLN A 24 10.161 5.330 -1.642 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.192 4.650 -0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.484 3.048 -0.174 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.921 2.801 -2.442 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.898 4.526 -2.751 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.899 2.420 -3.445 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.430 2.991 -2.772 1.00 0.00 H new ATOM 317 N THR A 25 9.189 2.979 -2.309 1.00 0.00 N ATOM 318 CA THR A 25 8.258 1.931 -2.710 1.00 0.00 C ATOM 319 C THR A 25 8.324 0.744 -1.756 1.00 0.00 C ATOM 320 O THR A 25 7.294 0.212 -1.341 1.00 0.00 O ATOM 321 CB THR A 25 8.546 1.441 -4.141 1.00 0.00 C ATOM 322 OG1 THR A 25 8.650 2.559 -5.030 1.00 0.00 O ATOM 323 CG2 THR A 25 7.450 0.504 -4.623 1.00 0.00 C ATOM 0 H THR A 25 9.867 3.238 -3.026 1.00 0.00 H new ATOM 0 HA THR A 25 7.259 2.366 -2.677 1.00 0.00 H new ATOM 0 HB THR A 25 9.490 0.896 -4.132 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.835 2.239 -5.938 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.675 0.171 -5.636 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.393 -0.360 -3.961 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.495 1.029 -4.618 1.00 0.00 H new ATOM 331 N SER A 26 9.540 0.334 -1.411 1.00 0.00 N ATOM 332 CA SER A 26 9.739 -0.794 -0.508 1.00 0.00 C ATOM 333 C SER A 26 8.902 -0.631 0.757 1.00 0.00 C ATOM 334 O SER A 26 8.166 -1.536 1.150 1.00 0.00 O ATOM 335 CB SER A 26 11.218 -0.925 -0.141 1.00 0.00 C ATOM 336 OG SER A 26 11.444 -2.069 0.665 1.00 0.00 O ATOM 0 H SER A 26 10.402 0.766 -1.743 1.00 0.00 H new ATOM 0 HA SER A 26 9.417 -1.700 -1.021 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.817 -0.992 -1.049 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.545 -0.031 0.391 1.00 0.00 H new ATOM 0 HG SER A 26 12.397 -2.131 0.885 1.00 0.00 H new ATOM 342 N LYS A 27 9.020 0.531 1.391 1.00 0.00 N ATOM 343 CA LYS A 27 8.274 0.816 2.611 1.00 0.00 C ATOM 344 C LYS A 27 6.778 0.612 2.395 1.00 0.00 C ATOM 345 O LYS A 27 6.099 0.000 3.221 1.00 0.00 O ATOM 346 CB LYS A 27 8.543 2.250 3.074 1.00 0.00 C ATOM 347 CG LYS A 27 9.933 2.453 3.651 1.00 0.00 C ATOM 348 CD LYS A 27 10.035 1.906 5.065 1.00 0.00 C ATOM 349 CE LYS A 27 9.446 2.873 6.081 1.00 0.00 C ATOM 350 NZ LYS A 27 10.263 4.112 6.206 1.00 0.00 N ATOM 0 H LYS A 27 9.625 1.291 1.080 1.00 0.00 H new ATOM 0 HA LYS A 27 8.609 0.123 3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.407 2.927 2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.803 2.525 3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.668 1.959 3.015 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.176 3.516 3.653 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.513 0.951 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.080 1.714 5.307 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.430 3.136 5.786 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.379 2.383 7.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.048 4.580 7.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.273 3.866 6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.039 4.756 5.421 1.00 0.00 H new ATOM 364 N LEU A 28 6.271 1.125 1.280 1.00 0.00 N ATOM 365 CA LEU A 28 4.855 0.998 0.955 1.00 0.00 C ATOM 366 C LEU A 28 4.423 -0.465 0.966 1.00 0.00 C ATOM 367 O LEU A 28 3.487 -0.841 1.672 1.00 0.00 O ATOM 368 CB LEU A 28 4.569 1.615 -0.415 1.00 0.00 C ATOM 369 CG LEU A 28 3.317 1.107 -1.132 1.00 0.00 C ATOM 370 CD1 LEU A 28 2.064 1.674 -0.484 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.365 1.469 -2.610 1.00 0.00 C ATOM 0 H LEU A 28 6.819 1.633 0.586 1.00 0.00 H new ATOM 0 HA LEU A 28 4.284 1.532 1.714 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.481 2.695 -0.294 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.430 1.436 -1.059 1.00 0.00 H new ATOM 0 HG LEU A 28 3.287 0.021 -1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.183 1.302 -1.007 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.023 1.365 0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.086 2.762 -0.540 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.466 1.100 -3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.419 2.552 -2.718 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.244 1.014 -3.068 1.00 0.00 H new ATOM 383 N ALA A 29 5.113 -1.286 0.181 1.00 0.00 N ATOM 384 CA ALA A 29 4.803 -2.709 0.104 1.00 0.00 C ATOM 385 C ALA A 29 4.826 -3.351 1.487 1.00 0.00 C ATOM 386 O ALA A 29 3.816 -3.876 1.955 1.00 0.00 O ATOM 387 CB ALA A 29 5.783 -3.412 -0.823 1.00 0.00 C ATOM 0 H ALA A 29 5.890 -0.991 -0.410 1.00 0.00 H new ATOM 0 HA ALA A 29 3.796 -2.816 -0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.540 -4.474 -0.871 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.715 -2.978 -1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.797 -3.289 -0.442 1.00 0.00 H new ATOM 393 N ARG A 30 5.985 -3.306 2.136 1.00 0.00 N ATOM 394 CA ARG A 30 6.139 -3.886 3.465 1.00 0.00 C ATOM 395 C ARG A 30 4.884 -3.664 4.304 1.00 0.00 C ATOM 396 O ARG A 30 4.549 -4.477 5.166 1.00 0.00 O ATOM 397 CB ARG A 30 7.352 -3.278 4.172 1.00 0.00 C ATOM 398 CG ARG A 30 7.712 -3.978 5.473 1.00 0.00 C ATOM 399 CD ARG A 30 9.167 -3.742 5.847 1.00 0.00 C ATOM 400 NE ARG A 30 9.333 -2.554 6.679 1.00 0.00 N ATOM 401 CZ ARG A 30 10.508 -1.982 6.919 1.00 0.00 C ATOM 402 NH1 ARG A 30 11.615 -2.489 6.393 1.00 0.00 N ATOM 403 NH2 ARG A 30 10.578 -0.902 7.687 1.00 0.00 N ATOM 0 H ARG A 30 6.831 -2.874 1.763 1.00 0.00 H new ATOM 0 HA ARG A 30 6.293 -4.959 3.350 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.210 -3.314 3.500 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.153 -2.226 4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.066 -3.616 6.273 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.529 -5.048 5.375 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.550 -4.613 6.378 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.762 -3.635 4.940 1.00 0.00 H new ATOM 0 HE ARG A 30 8.501 -2.140 7.099 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.565 -3.320 5.803 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.516 -2.048 6.578 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.729 -0.510 8.094 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.481 -0.464 7.870 1.00 0.00 H new ATOM 417 N HIS A 31 4.194 -2.557 4.046 1.00 0.00 N ATOM 418 CA HIS A 31 2.976 -2.228 4.777 1.00 0.00 C ATOM 419 C HIS A 31 1.756 -2.860 4.113 1.00 0.00 C ATOM 420 O HIS A 31 0.960 -3.532 4.769 1.00 0.00 O ATOM 421 CB HIS A 31 2.798 -0.711 4.859 1.00 0.00 C ATOM 422 CG HIS A 31 1.371 -0.282 5.000 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.810 0.080 6.207 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.388 -0.156 4.078 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.456 0.409 6.021 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.737 0.274 4.737 1.00 0.00 N ATOM 0 H HIS A 31 4.458 -1.873 3.336 1.00 0.00 H new ATOM 0 HA HIS A 31 3.068 -2.630 5.786 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.368 -0.332 5.707 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.219 -0.255 3.963 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.473 -0.357 3.020 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.144 0.733 6.788 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.643 0.459 4.306 1.00 0.00 H new ATOM 434 N GLN A 32 1.616 -2.638 2.810 1.00 0.00 N ATOM 435 CA GLN A 32 0.493 -3.185 2.059 1.00 0.00 C ATOM 436 C GLN A 32 0.275 -4.656 2.398 1.00 0.00 C ATOM 437 O GLN A 32 -0.798 -5.207 2.154 1.00 0.00 O ATOM 438 CB GLN A 32 0.731 -3.026 0.556 1.00 0.00 C ATOM 439 CG GLN A 32 0.741 -1.578 0.092 1.00 0.00 C ATOM 440 CD GLN A 32 0.916 -1.448 -1.408 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.789 -2.271 -1.976 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.274 -0.616 -2.050 1.00 0.00 N flip ATOM 0 H GLN A 32 2.266 -2.083 2.253 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.402 -2.630 2.339 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.683 -3.489 0.296 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.045 -3.567 0.014 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.192 -1.099 0.388 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.547 -1.044 0.596 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.387 -0.003 -1.573 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.403 -0.540 -3.059 1.00 0.00 H new ATOM 451 N ARG A 33 1.300 -5.286 2.962 1.00 0.00 N ATOM 452 CA ARG A 33 1.221 -6.693 3.334 1.00 0.00 C ATOM 453 C ARG A 33 0.102 -6.927 4.344 1.00 0.00 C ATOM 454 O ARG A 33 -0.274 -8.068 4.615 1.00 0.00 O ATOM 455 CB ARG A 33 2.555 -7.164 3.916 1.00 0.00 C ATOM 456 CG ARG A 33 3.768 -6.614 3.184 1.00 0.00 C ATOM 457 CD ARG A 33 3.657 -6.828 1.682 1.00 0.00 C ATOM 458 NE ARG A 33 4.130 -8.150 1.282 1.00 0.00 N ATOM 459 CZ ARG A 33 5.405 -8.433 1.040 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.330 -7.491 1.158 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.757 -9.661 0.680 1.00 0.00 N ATOM 0 H ARG A 33 2.195 -4.844 3.171 1.00 0.00 H new ATOM 0 HA ARG A 33 1.001 -7.269 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.609 -6.869 4.964 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.589 -8.253 3.890 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.869 -5.549 3.394 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.670 -7.100 3.556 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.619 -6.706 1.374 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.235 -6.064 1.163 1.00 0.00 H new ATOM 0 HE ARG A 33 3.443 -8.898 1.183 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.063 -6.546 1.435 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.308 -7.711 0.972 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.048 -10.389 0.589 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.736 -9.877 0.494 1.00 0.00 H new ATOM 475 N ILE A 34 -0.426 -5.840 4.896 1.00 0.00 N ATOM 476 CA ILE A 34 -1.502 -5.927 5.876 1.00 0.00 C ATOM 477 C ILE A 34 -2.865 -5.784 5.208 1.00 0.00 C ATOM 478 O ILE A 34 -3.902 -5.835 5.871 1.00 0.00 O ATOM 479 CB ILE A 34 -1.361 -4.848 6.965 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.141 -3.591 6.573 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.106 -4.517 7.196 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.760 -3.043 5.215 1.00 0.00 C ATOM 0 H ILE A 34 -0.126 -4.889 4.682 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.428 -6.911 6.340 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.777 -5.235 7.895 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.207 -3.818 6.578 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.976 -2.821 7.326 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.189 -3.753 7.969 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.636 -5.415 7.515 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.546 -4.146 6.270 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.352 -2.153 5.003 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.701 -2.784 5.211 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.952 -3.797 4.452 1.00 0.00 H new