USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 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= -0.0697 X(o=-0.4,f=-0.4) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.332 USER MOD Set 2.1: A 15 CYS SG : rot -20:sc= 0.163 USER MOD Set 2.2: A 18 CYS SG : rot -60:sc= -0.442 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.06 K(o=-1.3,f=-2.3) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -1.18! (180deg=-2.24!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= 0.358 (180deg=-0.571!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.877 6.408 -1.882 1.00 0.00 N ATOM 160 CA LYS A 14 1.042 6.258 -0.696 1.00 0.00 C ATOM 161 C LYS A 14 0.050 5.112 -0.870 1.00 0.00 C ATOM 162 O LYS A 14 -0.368 4.804 -1.987 1.00 0.00 O ATOM 163 CB LYS A 14 0.290 7.559 -0.407 1.00 0.00 C ATOM 164 CG LYS A 14 -0.906 7.784 -1.315 1.00 0.00 C ATOM 165 CD LYS A 14 -2.173 7.184 -0.727 1.00 0.00 C ATOM 166 CE LYS A 14 -2.909 8.187 0.149 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.376 7.931 0.171 1.00 0.00 N ATOM 0 HA LYS A 14 1.692 6.027 0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.048 7.551 0.629 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.978 8.398 -0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.048 8.853 -1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.711 7.340 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.828 6.853 -1.533 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.920 6.302 -0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.517 8.139 1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.722 9.196 -0.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.777 8.283 1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.826 8.422 -0.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.551 6.909 0.092 1.00 0.00 H new ATOM 181 N CYS A 15 -0.325 4.486 0.240 1.00 0.00 N ATOM 182 CA CYS A 15 -1.269 3.376 0.210 1.00 0.00 C ATOM 183 C CYS A 15 -2.651 3.849 -0.231 1.00 0.00 C ATOM 184 O CYS A 15 -3.340 4.556 0.503 1.00 0.00 O ATOM 185 CB CYS A 15 -1.359 2.718 1.589 1.00 0.00 C ATOM 186 SG CYS A 15 -1.937 0.991 1.553 1.00 0.00 S ATOM 0 H CYS A 15 0.011 4.729 1.172 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.907 2.644 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.377 2.751 2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.033 3.302 2.215 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.562 0.766 0.436 1.00 0.00 H new ATOM 191 N ASN A 16 -3.050 3.451 -1.435 1.00 0.00 N ATOM 192 CA ASN A 16 -4.350 3.835 -1.975 1.00 0.00 C ATOM 193 C ASN A 16 -5.481 3.194 -1.176 1.00 0.00 C ATOM 194 O ASN A 16 -6.642 3.580 -1.307 1.00 0.00 O ATOM 195 CB ASN A 16 -4.455 3.427 -3.446 1.00 0.00 C ATOM 196 CG ASN A 16 -3.969 4.515 -4.383 1.00 0.00 C ATOM 197 OD1 ASN A 16 -2.868 5.041 -4.225 1.00 0.00 O ATOM 198 ND2 ASN A 16 -4.793 4.859 -5.367 1.00 0.00 N ATOM 0 H ASN A 16 -2.493 2.863 -2.055 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.443 4.918 -1.898 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.872 2.521 -3.612 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.492 3.186 -3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.521 5.586 -6.029 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.697 4.396 -5.460 1.00 0.00 H new ATOM 205 N GLU A 17 -5.132 2.214 -0.348 1.00 0.00 N ATOM 206 CA GLU A 17 -6.118 1.520 0.472 1.00 0.00 C ATOM 207 C GLU A 17 -6.479 2.346 1.704 1.00 0.00 C ATOM 208 O GLU A 17 -7.615 2.800 1.850 1.00 0.00 O ATOM 209 CB GLU A 17 -5.586 0.151 0.900 1.00 0.00 C ATOM 210 CG GLU A 17 -5.357 -0.803 -0.260 1.00 0.00 C ATOM 211 CD GLU A 17 -5.525 -2.256 0.138 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.564 -2.588 0.746 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.618 -3.062 -0.158 1.00 0.00 O ATOM 0 H GLU A 17 -4.175 1.883 -0.228 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.018 1.380 -0.127 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.648 0.287 1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.291 -0.301 1.598 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.055 -0.567 -1.063 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.353 -0.653 -0.656 1.00 0.00 H new ATOM 220 N CYS A 18 -5.505 2.536 2.588 1.00 0.00 N ATOM 221 CA CYS A 18 -5.719 3.305 3.808 1.00 0.00 C ATOM 222 C CYS A 18 -5.333 4.767 3.603 1.00 0.00 C ATOM 223 O CYS A 18 -6.073 5.674 3.981 1.00 0.00 O ATOM 224 CB CYS A 18 -4.908 2.708 4.960 1.00 0.00 C ATOM 225 SG CYS A 18 -3.114 2.639 4.649 1.00 0.00 S ATOM 0 H CYS A 18 -4.560 2.168 2.482 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.779 3.259 4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.088 3.296 5.860 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.270 1.700 5.161 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.883 1.901 3.604 1.00 0.00 H new ATOM 230 N GLY A 19 -4.167 4.988 3.002 1.00 0.00 N ATOM 231 CA GLY A 19 -3.703 6.341 2.758 1.00 0.00 C ATOM 232 C GLY A 19 -2.463 6.682 3.559 1.00 0.00 C ATOM 233 O GLY A 19 -2.375 7.755 4.156 1.00 0.00 O ATOM 0 H GLY A 19 -3.536 4.254 2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.490 6.463 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.497 7.045 3.007 1.00 0.00 H new ATOM 237 N LYS A 20 -1.500 5.766 3.576 1.00 0.00 N ATOM 238 CA LYS A 20 -0.258 5.973 4.310 1.00 0.00 C ATOM 239 C LYS A 20 0.860 6.420 3.374 1.00 0.00 C ATOM 240 O LYS A 20 1.094 5.804 2.334 1.00 0.00 O ATOM 241 CB LYS A 20 0.151 4.689 5.034 1.00 0.00 C ATOM 242 CG LYS A 20 1.011 4.930 6.263 1.00 0.00 C ATOM 243 CD LYS A 20 2.339 5.572 5.896 1.00 0.00 C ATOM 244 CE LYS A 20 3.414 5.255 6.924 1.00 0.00 C ATOM 245 NZ LYS A 20 3.517 3.792 7.184 1.00 0.00 N ATOM 0 H LYS A 20 -1.557 4.872 3.089 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.427 6.759 5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.747 4.147 5.330 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.695 4.048 4.340 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.476 5.572 6.962 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.192 3.984 6.773 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.657 5.218 4.915 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.214 6.652 5.820 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.375 5.630 6.572 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.191 5.775 7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.456 3.574 7.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.785 3.508 7.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.382 3.271 6.294 1.00 0.00 H new ATOM 259 N ALA A 21 1.548 7.493 3.750 1.00 0.00 N ATOM 260 CA ALA A 21 2.643 8.019 2.945 1.00 0.00 C ATOM 261 C ALA A 21 3.987 7.487 3.432 1.00 0.00 C ATOM 262 O ALA A 21 4.360 7.682 4.589 1.00 0.00 O ATOM 263 CB ALA A 21 2.635 9.540 2.971 1.00 0.00 C ATOM 0 H ALA A 21 1.366 8.015 4.607 1.00 0.00 H new ATOM 0 HA ALA A 21 2.499 7.684 1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.458 9.919 2.365 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.690 9.906 2.568 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.750 9.887 3.998 1.00 0.00 H new ATOM 269 N PHE A 22 4.710 6.814 2.543 1.00 0.00 N ATOM 270 CA PHE A 22 6.012 6.253 2.884 1.00 0.00 C ATOM 271 C PHE A 22 7.134 7.025 2.195 1.00 0.00 C ATOM 272 O PHE A 22 6.883 7.880 1.347 1.00 0.00 O ATOM 273 CB PHE A 22 6.074 4.777 2.485 1.00 0.00 C ATOM 274 CG PHE A 22 4.831 4.009 2.832 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.662 4.195 2.111 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.830 3.102 3.879 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.516 3.490 2.427 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.687 2.394 4.199 1.00 0.00 C ATOM 279 CZ PHE A 22 2.528 2.589 3.473 1.00 0.00 C ATOM 0 H PHE A 22 4.416 6.644 1.581 1.00 0.00 H new ATOM 0 HA PHE A 22 6.146 6.337 3.962 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.247 4.706 1.411 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.928 4.312 2.977 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.646 4.899 1.292 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.732 2.946 4.452 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.612 3.644 1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.700 1.688 5.017 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.633 2.038 3.723 1.00 0.00 H new ATOM 289 N SER A 23 8.372 6.716 2.569 1.00 0.00 N ATOM 290 CA SER A 23 9.533 7.383 1.991 1.00 0.00 C ATOM 291 C SER A 23 9.873 6.796 0.625 1.00 0.00 C ATOM 292 O SER A 23 10.243 7.520 -0.298 1.00 0.00 O ATOM 293 CB SER A 23 10.737 7.258 2.927 1.00 0.00 C ATOM 294 OG SER A 23 10.399 7.647 4.247 1.00 0.00 O ATOM 0 H SER A 23 8.596 6.009 3.269 1.00 0.00 H new ATOM 0 HA SER A 23 9.289 8.438 1.863 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.095 6.229 2.928 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.554 7.879 2.559 1.00 0.00 H new ATOM 0 HG SER A 23 11.184 7.557 4.826 1.00 0.00 H new ATOM 300 N GLN A 24 9.745 5.478 0.506 1.00 0.00 N ATOM 301 CA GLN A 24 10.040 4.793 -0.747 1.00 0.00 C ATOM 302 C GLN A 24 8.975 3.747 -1.059 1.00 0.00 C ATOM 303 O GLN A 24 8.016 3.577 -0.305 1.00 0.00 O ATOM 304 CB GLN A 24 11.417 4.130 -0.679 1.00 0.00 C ATOM 305 CG GLN A 24 11.559 3.139 0.465 1.00 0.00 C ATOM 306 CD GLN A 24 13.000 2.735 0.711 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.690 2.271 -0.196 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.461 2.910 1.944 1.00 0.00 N ATOM 0 H GLN A 24 9.439 4.864 1.261 1.00 0.00 H new ATOM 0 HA GLN A 24 10.041 5.535 -1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.610 3.616 -1.620 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.179 4.903 -0.576 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.148 3.578 1.374 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.968 2.249 0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.853 3.298 2.665 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.423 2.656 2.170 1.00 0.00 H new ATOM 317 N THR A 25 9.148 3.048 -2.177 1.00 0.00 N ATOM 318 CA THR A 25 8.201 2.020 -2.590 1.00 0.00 C ATOM 319 C THR A 25 8.318 0.780 -1.711 1.00 0.00 C ATOM 320 O THR A 25 7.314 0.237 -1.249 1.00 0.00 O ATOM 321 CB THR A 25 8.417 1.615 -4.060 1.00 0.00 C ATOM 322 OG1 THR A 25 8.484 2.784 -4.885 1.00 0.00 O ATOM 323 CG2 THR A 25 7.293 0.711 -4.543 1.00 0.00 C ATOM 0 H THR A 25 9.936 3.176 -2.812 1.00 0.00 H new ATOM 0 HA THR A 25 7.204 2.447 -2.481 1.00 0.00 H new ATOM 0 HB THR A 25 9.357 1.068 -4.129 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.623 2.518 -5.818 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.467 0.438 -5.584 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.263 -0.191 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.342 1.237 -4.460 1.00 0.00 H new ATOM 331 N SER A 26 9.550 0.336 -1.482 1.00 0.00 N ATOM 332 CA SER A 26 9.797 -0.843 -0.661 1.00 0.00 C ATOM 333 C SER A 26 9.032 -0.758 0.656 1.00 0.00 C ATOM 334 O SER A 26 8.503 -1.756 1.147 1.00 0.00 O ATOM 335 CB SER A 26 11.295 -0.993 -0.385 1.00 0.00 C ATOM 336 OG SER A 26 11.746 -0.008 0.529 1.00 0.00 O ATOM 0 H SER A 26 10.392 0.775 -1.854 1.00 0.00 H new ATOM 0 HA SER A 26 9.446 -1.717 -1.209 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.496 -1.986 0.017 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.850 -0.909 -1.319 1.00 0.00 H new ATOM 0 HG SER A 26 12.705 -0.126 0.690 1.00 0.00 H new ATOM 342 N LYS A 27 8.977 0.442 1.225 1.00 0.00 N ATOM 343 CA LYS A 27 8.277 0.661 2.485 1.00 0.00 C ATOM 344 C LYS A 27 6.775 0.455 2.315 1.00 0.00 C ATOM 345 O LYS A 27 6.132 -0.205 3.132 1.00 0.00 O ATOM 346 CB LYS A 27 8.553 2.072 3.007 1.00 0.00 C ATOM 347 CG LYS A 27 9.991 2.288 3.445 1.00 0.00 C ATOM 348 CD LYS A 27 10.301 1.538 4.729 1.00 0.00 C ATOM 349 CE LYS A 27 9.724 2.249 5.944 1.00 0.00 C ATOM 350 NZ LYS A 27 10.642 3.303 6.458 1.00 0.00 N ATOM 0 H LYS A 27 9.409 1.278 0.833 1.00 0.00 H new ATOM 0 HA LYS A 27 8.646 -0.066 3.208 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.307 2.793 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.891 2.275 3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.666 1.956 2.656 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.172 3.353 3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.894 0.529 4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.381 1.440 4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.766 2.698 5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.529 1.521 6.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.213 3.764 7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.547 2.871 6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.808 4.011 5.715 1.00 0.00 H new ATOM 364 N LEU A 28 6.222 1.022 1.248 1.00 0.00 N ATOM 365 CA LEU A 28 4.795 0.899 0.970 1.00 0.00 C ATOM 366 C LEU A 28 4.371 -0.566 0.936 1.00 0.00 C ATOM 367 O LEU A 28 3.454 -0.974 1.648 1.00 0.00 O ATOM 368 CB LEU A 28 4.455 1.571 -0.362 1.00 0.00 C ATOM 369 CG LEU A 28 3.175 1.093 -1.048 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.952 1.703 -0.381 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.204 1.437 -2.530 1.00 0.00 C ATOM 0 H LEU A 28 6.740 1.571 0.562 1.00 0.00 H new ATOM 0 HA LEU A 28 4.250 1.398 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.374 2.645 -0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.289 1.418 -1.047 1.00 0.00 H new ATOM 0 HG LEU A 28 3.115 0.009 -0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.051 1.351 -0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.923 1.406 0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.005 2.790 -0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.285 1.089 -3.002 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.288 2.517 -2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.059 0.951 -3.000 1.00 0.00 H new ATOM 383 N ALA A 29 5.046 -1.353 0.105 1.00 0.00 N ATOM 384 CA ALA A 29 4.743 -2.773 -0.019 1.00 0.00 C ATOM 385 C ALA A 29 4.761 -3.459 1.343 1.00 0.00 C ATOM 386 O ALA A 29 3.765 -4.045 1.767 1.00 0.00 O ATOM 387 CB ALA A 29 5.729 -3.444 -0.963 1.00 0.00 C ATOM 0 H ALA A 29 5.807 -1.031 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 29 3.739 -2.870 -0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.490 -4.504 -1.045 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.664 -2.980 -1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.741 -3.329 -0.574 1.00 0.00 H new ATOM 393 N ARG A 30 5.900 -3.383 2.023 1.00 0.00 N ATOM 394 CA ARG A 30 6.049 -3.998 3.336 1.00 0.00 C ATOM 395 C ARG A 30 4.829 -3.717 4.209 1.00 0.00 C ATOM 396 O ARG A 30 4.555 -4.445 5.165 1.00 0.00 O ATOM 397 CB ARG A 30 7.313 -3.481 4.026 1.00 0.00 C ATOM 398 CG ARG A 30 7.839 -4.410 5.108 1.00 0.00 C ATOM 399 CD ARG A 30 8.695 -5.521 4.520 1.00 0.00 C ATOM 400 NE ARG A 30 9.978 -5.023 4.030 1.00 0.00 N ATOM 401 CZ ARG A 30 10.742 -5.685 3.169 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.356 -6.866 2.706 1.00 0.00 N ATOM 403 NH2 ARG A 30 11.896 -5.166 2.769 1.00 0.00 N ATOM 0 H ARG A 30 6.734 -2.901 1.686 1.00 0.00 H new ATOM 0 HA ARG A 30 6.135 -5.076 3.197 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.091 -3.332 3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.104 -2.506 4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.426 -3.838 5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.002 -4.845 5.655 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.868 -6.285 5.278 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.156 -6.000 3.703 1.00 0.00 H new ATOM 0 HE ARG A 30 10.305 -4.118 4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.470 -7.269 3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.945 -7.372 2.045 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.197 -4.258 3.123 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.482 -5.675 2.108 1.00 0.00 H new ATOM 417 N HIS A 31 4.100 -2.657 3.875 1.00 0.00 N ATOM 418 CA HIS A 31 2.910 -2.280 4.628 1.00 0.00 C ATOM 419 C HIS A 31 1.655 -2.874 3.996 1.00 0.00 C ATOM 420 O HIS A 31 0.807 -3.436 4.688 1.00 0.00 O ATOM 421 CB HIS A 31 2.786 -0.757 4.699 1.00 0.00 C ATOM 422 CG HIS A 31 1.387 -0.280 4.937 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.945 0.179 6.160 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.328 -0.190 4.098 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.325 0.528 6.063 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.723 0.315 4.822 1.00 0.00 N ATOM 0 H HIS A 31 4.313 -2.044 3.088 1.00 0.00 H new ATOM 0 HA HIS A 31 3.010 -2.677 5.638 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.428 -0.385 5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.154 -0.327 3.767 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.313 -0.464 3.054 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.935 0.921 6.863 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.659 0.496 4.460 1.00 0.00 H new ATOM 434 N GLN A 32 1.545 -2.746 2.677 1.00 0.00 N ATOM 435 CA GLN A 32 0.394 -3.270 1.952 1.00 0.00 C ATOM 436 C GLN A 32 0.142 -4.730 2.313 1.00 0.00 C ATOM 437 O GLN A 32 -0.940 -5.263 2.065 1.00 0.00 O ATOM 438 CB GLN A 32 0.609 -3.134 0.444 1.00 0.00 C ATOM 439 CG GLN A 32 0.605 -1.694 -0.044 1.00 0.00 C ATOM 440 CD GLN A 32 0.785 -1.587 -1.545 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.118 -0.791 -2.207 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.691 -2.389 -2.092 1.00 0.00 N ATOM 0 H GLN A 32 2.239 -2.284 2.089 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.481 -2.688 2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.559 -3.596 0.178 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.172 -3.688 -0.077 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.335 -1.221 0.240 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.403 -1.143 0.454 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.222 -3.034 -1.506 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.856 -2.360 -3.098 1.00 0.00 H new ATOM 451 N ARG A 33 1.147 -5.372 2.899 1.00 0.00 N ATOM 452 CA ARG A 33 1.035 -6.771 3.292 1.00 0.00 C ATOM 453 C ARG A 33 -0.074 -6.959 4.323 1.00 0.00 C ATOM 454 O ARG A 33 -0.666 -8.034 4.423 1.00 0.00 O ATOM 455 CB ARG A 33 2.364 -7.272 3.859 1.00 0.00 C ATOM 456 CG ARG A 33 3.581 -6.743 3.117 1.00 0.00 C ATOM 457 CD ARG A 33 3.447 -6.941 1.615 1.00 0.00 C ATOM 458 NE ARG A 33 3.842 -8.286 1.203 1.00 0.00 N ATOM 459 CZ ARG A 33 5.106 -8.672 1.070 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.093 -7.820 1.315 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.386 -9.912 0.690 1.00 0.00 N ATOM 0 H ARG A 33 2.049 -4.945 3.112 1.00 0.00 H new ATOM 0 HA ARG A 33 0.785 -7.353 2.405 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.434 -6.983 4.908 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.375 -8.361 3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.709 -5.683 3.335 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.476 -7.253 3.474 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.415 -6.759 1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.064 -6.207 1.096 1.00 0.00 H new ATOM 0 HE ARG A 33 3.107 -8.966 1.007 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.882 -6.866 1.606 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.063 -8.119 1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.630 -10.570 0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.357 -10.207 0.588 1.00 0.00 H new ATOM 475 N ILE A 34 -0.347 -5.908 5.088 1.00 0.00 N ATOM 476 CA ILE A 34 -1.385 -5.957 6.111 1.00 0.00 C ATOM 477 C ILE A 34 -2.771 -5.792 5.497 1.00 0.00 C ATOM 478 O ILE A 34 -3.785 -5.920 6.183 1.00 0.00 O ATOM 479 CB ILE A 34 -1.175 -4.866 7.178 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.959 -3.605 6.810 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.306 -4.551 7.330 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.681 -3.109 5.408 1.00 0.00 C ATOM 0 H ILE A 34 0.136 -5.012 5.019 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.315 -6.936 6.585 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.547 -5.236 8.133 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.025 -3.808 6.910 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.716 -2.815 7.521 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.438 -3.778 8.087 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.840 -5.451 7.633 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.702 -4.197 6.378 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.271 -2.213 5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.621 -2.875 5.308 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.951 -3.882 4.688 1.00 0.00 H new