USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=6 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 X(o=0,f=0) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 20:sc= -0.814 USER MOD Set 2.2: A 18 CYS SG : rot -61:sc= -0.39 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.21 K(o=-2.4,f=-3.2) USER MOD Single : A 14 LYS NZ :NH3+ 148:sc= -0.233 (180deg=-1.2!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) 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 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= -1.76 K(o=-1.8,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.547 6.273 -1.970 1.00 0.00 N ATOM 160 CA LYS A 14 0.723 6.112 -0.779 1.00 0.00 C ATOM 161 C LYS A 14 -0.226 4.928 -0.929 1.00 0.00 C ATOM 162 O LYS A 14 -0.616 4.569 -2.041 1.00 0.00 O ATOM 163 CB LYS A 14 -0.077 7.389 -0.511 1.00 0.00 C ATOM 164 CG LYS A 14 -1.274 7.561 -1.431 1.00 0.00 C ATOM 165 CD LYS A 14 -2.528 6.944 -0.835 1.00 0.00 C ATOM 166 CE LYS A 14 -3.299 7.951 0.006 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.611 9.189 -0.760 1.00 0.00 N ATOM 0 HA LYS A 14 1.384 5.920 0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.422 7.381 0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.582 8.250 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.442 8.622 -1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.063 7.098 -2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.167 6.571 -1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.256 6.087 -0.219 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.226 7.497 0.357 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.716 8.208 0.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.515 9.583 -0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.855 9.888 -0.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.681 8.962 -1.773 1.00 0.00 H new ATOM 181 N CYS A 15 -0.595 4.324 0.196 1.00 0.00 N ATOM 182 CA CYS A 15 -1.499 3.181 0.190 1.00 0.00 C ATOM 183 C CYS A 15 -2.925 3.616 -0.138 1.00 0.00 C ATOM 184 O CYS A 15 -3.597 4.241 0.681 1.00 0.00 O ATOM 185 CB CYS A 15 -1.469 2.473 1.546 1.00 0.00 C ATOM 186 SG CYS A 15 -2.148 0.783 1.518 1.00 0.00 S ATOM 0 H CYS A 15 -0.281 4.608 1.124 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.163 2.488 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.439 2.433 1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.031 3.067 2.266 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.148 0.335 0.298 1.00 0.00 H new ATOM 191 N ASN A 16 -3.378 3.280 -1.341 1.00 0.00 N ATOM 192 CA ASN A 16 -4.723 3.636 -1.778 1.00 0.00 C ATOM 193 C ASN A 16 -5.775 2.994 -0.877 1.00 0.00 C ATOM 194 O ASN A 16 -6.915 3.453 -0.815 1.00 0.00 O ATOM 195 CB ASN A 16 -4.943 3.200 -3.228 1.00 0.00 C ATOM 196 CG ASN A 16 -4.529 4.268 -4.222 1.00 0.00 C ATOM 197 OD1 ASN A 16 -3.370 4.335 -4.631 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.477 5.110 -4.615 1.00 0.00 N ATOM 0 H ASN A 16 -2.834 2.762 -2.031 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.825 4.719 -1.712 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.376 2.289 -3.421 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.995 2.958 -3.376 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.258 5.850 -5.282 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.425 5.017 -4.250 1.00 0.00 H new ATOM 205 N GLU A 17 -5.382 1.932 -0.182 1.00 0.00 N ATOM 206 CA GLU A 17 -6.292 1.228 0.715 1.00 0.00 C ATOM 207 C GLU A 17 -6.594 2.068 1.952 1.00 0.00 C ATOM 208 O GLU A 17 -7.717 2.537 2.139 1.00 0.00 O ATOM 209 CB GLU A 17 -5.693 -0.117 1.131 1.00 0.00 C ATOM 210 CG GLU A 17 -5.394 -1.039 -0.039 1.00 0.00 C ATOM 211 CD GLU A 17 -5.493 -2.506 0.334 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.480 -2.883 1.000 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.584 -3.276 -0.039 1.00 0.00 O ATOM 0 H GLU A 17 -4.441 1.540 -0.222 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.226 1.052 0.181 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.772 0.061 1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.383 -0.618 1.810 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.089 -0.827 -0.851 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.392 -0.830 -0.415 1.00 0.00 H new ATOM 220 N CYS A 18 -5.584 2.253 2.795 1.00 0.00 N ATOM 221 CA CYS A 18 -5.739 3.035 4.016 1.00 0.00 C ATOM 222 C CYS A 18 -5.394 4.501 3.771 1.00 0.00 C ATOM 223 O CYS A 18 -6.113 5.400 4.204 1.00 0.00 O ATOM 224 CB CYS A 18 -4.850 2.469 5.126 1.00 0.00 C ATOM 225 SG CYS A 18 -3.076 2.439 4.714 1.00 0.00 S ATOM 0 H CYS A 18 -4.648 1.872 2.655 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.782 2.973 4.327 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.992 3.062 6.029 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.176 1.455 5.356 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.886 1.688 3.670 1.00 0.00 H new ATOM 230 N GLY A 19 -4.287 4.734 3.072 1.00 0.00 N ATOM 231 CA GLY A 19 -3.865 6.091 2.780 1.00 0.00 C ATOM 232 C GLY A 19 -2.617 6.487 3.543 1.00 0.00 C ATOM 233 O GLY A 19 -2.550 7.572 4.121 1.00 0.00 O ATOM 0 H GLY A 19 -3.675 4.006 2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.679 6.188 1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.672 6.780 3.027 1.00 0.00 H new ATOM 237 N LYS A 20 -1.623 5.605 3.547 1.00 0.00 N ATOM 238 CA LYS A 20 -0.370 5.866 4.245 1.00 0.00 C ATOM 239 C LYS A 20 0.712 6.318 3.270 1.00 0.00 C ATOM 240 O LYS A 20 1.061 5.595 2.337 1.00 0.00 O ATOM 241 CB LYS A 20 0.093 4.613 4.992 1.00 0.00 C ATOM 242 CG LYS A 20 1.087 4.900 6.104 1.00 0.00 C ATOM 243 CD LYS A 20 2.376 5.494 5.560 1.00 0.00 C ATOM 244 CE LYS A 20 3.568 5.133 6.433 1.00 0.00 C ATOM 245 NZ LYS A 20 3.769 6.117 7.532 1.00 0.00 N ATOM 0 H LYS A 20 -1.661 4.702 3.074 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.544 6.666 4.964 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.777 4.110 5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.546 3.923 4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.642 5.589 6.822 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.309 3.978 6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.544 5.133 4.545 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.282 6.578 5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.420 4.140 6.857 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.467 5.086 5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.591 5.836 8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.936 7.060 7.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.921 6.143 8.134 1.00 0.00 H new ATOM 259 N ALA A 21 1.239 7.518 3.492 1.00 0.00 N ATOM 260 CA ALA A 21 2.284 8.064 2.635 1.00 0.00 C ATOM 261 C ALA A 21 3.653 7.513 3.019 1.00 0.00 C ATOM 262 O ALA A 21 4.058 7.584 4.179 1.00 0.00 O ATOM 263 CB ALA A 21 2.284 9.584 2.706 1.00 0.00 C ATOM 0 H ALA A 21 0.959 8.130 4.258 1.00 0.00 H new ATOM 0 HA ALA A 21 2.075 7.760 1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.069 9.978 2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.318 9.964 2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.465 9.900 3.733 1.00 0.00 H new ATOM 269 N PHE A 22 4.361 6.964 2.038 1.00 0.00 N ATOM 270 CA PHE A 22 5.685 6.399 2.274 1.00 0.00 C ATOM 271 C PHE A 22 6.743 7.135 1.457 1.00 0.00 C ATOM 272 O PHE A 22 6.481 7.582 0.341 1.00 0.00 O ATOM 273 CB PHE A 22 5.697 4.910 1.923 1.00 0.00 C ATOM 274 CG PHE A 22 4.564 4.140 2.539 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.334 4.068 1.906 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.730 3.488 3.750 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.289 3.359 2.470 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.689 2.778 4.318 1.00 0.00 C ATOM 279 CZ PHE A 22 2.467 2.714 3.678 1.00 0.00 C ATOM 0 H PHE A 22 4.040 6.898 1.072 1.00 0.00 H new ATOM 0 HA PHE A 22 5.921 6.517 3.332 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.654 4.800 0.839 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.642 4.475 2.250 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.189 4.571 0.961 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.683 3.535 4.256 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.335 3.310 1.966 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.831 2.273 5.262 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.652 2.161 4.121 1.00 0.00 H new ATOM 289 N SER A 23 7.940 7.256 2.022 1.00 0.00 N ATOM 290 CA SER A 23 9.038 7.941 1.350 1.00 0.00 C ATOM 291 C SER A 23 9.508 7.148 0.133 1.00 0.00 C ATOM 292 O SER A 23 10.190 7.682 -0.741 1.00 0.00 O ATOM 293 CB SER A 23 10.204 8.152 2.317 1.00 0.00 C ATOM 294 OG SER A 23 10.652 6.919 2.853 1.00 0.00 O ATOM 0 H SER A 23 8.174 6.888 2.944 1.00 0.00 H new ATOM 0 HA SER A 23 8.676 8.912 1.012 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.025 8.647 1.799 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.894 8.813 3.127 1.00 0.00 H new ATOM 0 HG SER A 23 11.399 7.081 3.467 1.00 0.00 H new ATOM 300 N GLN A 24 9.138 5.873 0.087 1.00 0.00 N ATOM 301 CA GLN A 24 9.522 5.006 -1.022 1.00 0.00 C ATOM 302 C GLN A 24 8.545 3.844 -1.168 1.00 0.00 C ATOM 303 O GLN A 24 7.681 3.634 -0.316 1.00 0.00 O ATOM 304 CB GLN A 24 10.940 4.473 -0.812 1.00 0.00 C ATOM 305 CG GLN A 24 11.639 4.078 -2.103 1.00 0.00 C ATOM 306 CD GLN A 24 13.137 3.925 -1.932 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.632 2.836 -1.639 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.869 5.018 -2.115 1.00 0.00 N ATOM 0 H GLN A 24 8.573 5.417 0.804 1.00 0.00 H new ATOM 0 HA GLN A 24 9.495 5.596 -1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.534 5.234 -0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.900 3.607 -0.151 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.221 3.139 -2.466 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.439 4.831 -2.865 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.417 5.900 -2.357 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.883 4.976 -2.014 1.00 0.00 H new ATOM 317 N THR A 25 8.687 3.091 -2.254 1.00 0.00 N ATOM 318 CA THR A 25 7.817 1.951 -2.513 1.00 0.00 C ATOM 319 C THR A 25 8.110 0.806 -1.550 1.00 0.00 C ATOM 320 O THR A 25 7.195 0.143 -1.063 1.00 0.00 O ATOM 321 CB THR A 25 7.972 1.443 -3.959 1.00 0.00 C ATOM 322 OG1 THR A 25 8.004 2.550 -4.867 1.00 0.00 O ATOM 323 CG2 THR A 25 6.830 0.509 -4.330 1.00 0.00 C ATOM 0 H THR A 25 9.397 3.250 -2.969 1.00 0.00 H new ATOM 0 HA THR A 25 6.793 2.294 -2.364 1.00 0.00 H new ATOM 0 HB THR A 25 8.909 0.890 -4.028 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.104 2.218 -5.784 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.961 0.163 -5.355 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.827 -0.348 -3.656 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.883 1.041 -4.245 1.00 0.00 H new ATOM 331 N SER A 26 9.391 0.580 -1.279 1.00 0.00 N ATOM 332 CA SER A 26 9.805 -0.488 -0.375 1.00 0.00 C ATOM 333 C SER A 26 9.013 -0.434 0.928 1.00 0.00 C ATOM 334 O SER A 26 8.573 -1.461 1.444 1.00 0.00 O ATOM 335 CB SER A 26 11.302 -0.383 -0.080 1.00 0.00 C ATOM 336 OG SER A 26 12.071 -0.654 -1.239 1.00 0.00 O ATOM 0 H SER A 26 10.161 1.122 -1.672 1.00 0.00 H new ATOM 0 HA SER A 26 9.604 -1.442 -0.863 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.534 0.616 0.288 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.570 -1.084 0.710 1.00 0.00 H new ATOM 0 HG SER A 26 13.024 -0.579 -1.024 1.00 0.00 H new ATOM 342 N LYS A 27 8.835 0.773 1.455 1.00 0.00 N ATOM 343 CA LYS A 27 8.095 0.964 2.697 1.00 0.00 C ATOM 344 C LYS A 27 6.604 0.722 2.485 1.00 0.00 C ATOM 345 O LYS A 27 5.935 0.128 3.332 1.00 0.00 O ATOM 346 CB LYS A 27 8.322 2.378 3.237 1.00 0.00 C ATOM 347 CG LYS A 27 9.510 2.487 4.177 1.00 0.00 C ATOM 348 CD LYS A 27 10.821 2.239 3.450 1.00 0.00 C ATOM 349 CE LYS A 27 11.292 3.482 2.710 1.00 0.00 C ATOM 350 NZ LYS A 27 12.724 3.380 2.312 1.00 0.00 N ATOM 0 H LYS A 27 9.193 1.634 1.041 1.00 0.00 H new ATOM 0 HA LYS A 27 8.462 0.240 3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.469 3.059 2.399 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.424 2.706 3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.526 3.478 4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.401 1.767 4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.583 1.930 4.166 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.697 1.419 2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.678 3.631 1.822 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.153 4.357 3.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.007 4.246 1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.313 3.263 3.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.853 2.560 1.686 1.00 0.00 H new ATOM 364 N LEU A 28 6.090 1.183 1.350 1.00 0.00 N ATOM 365 CA LEU A 28 4.678 1.015 1.027 1.00 0.00 C ATOM 366 C LEU A 28 4.297 -0.462 1.000 1.00 0.00 C ATOM 367 O LEU A 28 3.476 -0.916 1.796 1.00 0.00 O ATOM 368 CB LEU A 28 4.364 1.659 -0.325 1.00 0.00 C ATOM 369 CG LEU A 28 3.101 1.161 -1.029 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.860 1.766 -0.391 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.154 1.490 -2.514 1.00 0.00 C ATOM 0 H LEU A 28 6.630 1.676 0.639 1.00 0.00 H new ATOM 0 HA LEU A 28 4.092 1.508 1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.274 2.736 -0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.214 1.496 -0.988 1.00 0.00 H new ATOM 0 HG LEU A 28 3.049 0.078 -0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.971 1.400 -0.905 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.815 1.480 0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.903 2.852 -0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.247 1.128 -2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.230 2.569 -2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.023 1.008 -2.963 1.00 0.00 H new ATOM 383 N ALA A 29 4.901 -1.206 0.079 1.00 0.00 N ATOM 384 CA ALA A 29 4.628 -2.632 -0.048 1.00 0.00 C ATOM 385 C ALA A 29 4.717 -3.332 1.304 1.00 0.00 C ATOM 386 O ALA A 29 3.719 -3.832 1.821 1.00 0.00 O ATOM 387 CB ALA A 29 5.594 -3.268 -1.038 1.00 0.00 C ATOM 0 H ALA A 29 5.582 -0.845 -0.589 1.00 0.00 H new ATOM 0 HA ALA A 29 3.611 -2.749 -0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.379 -4.333 -1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.479 -2.795 -2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.617 -3.131 -0.687 1.00 0.00 H new ATOM 393 N ARG A 30 5.919 -3.363 1.871 1.00 0.00 N ATOM 394 CA ARG A 30 6.138 -4.002 3.162 1.00 0.00 C ATOM 395 C ARG A 30 4.938 -3.796 4.082 1.00 0.00 C ATOM 396 O ARG A 30 4.641 -4.637 4.931 1.00 0.00 O ATOM 397 CB ARG A 30 7.402 -3.448 3.822 1.00 0.00 C ATOM 398 CG ARG A 30 8.662 -4.224 3.474 1.00 0.00 C ATOM 399 CD ARG A 30 8.910 -5.354 4.460 1.00 0.00 C ATOM 400 NE ARG A 30 7.975 -6.460 4.272 1.00 0.00 N ATOM 401 CZ ARG A 30 7.657 -7.325 5.230 1.00 0.00 C ATOM 402 NH1 ARG A 30 8.198 -7.212 6.435 1.00 0.00 N ATOM 403 NH2 ARG A 30 6.797 -8.304 4.982 1.00 0.00 N ATOM 0 H ARG A 30 6.756 -2.953 1.456 1.00 0.00 H new ATOM 0 HA ARG A 30 6.264 -5.071 2.993 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.532 -2.408 3.523 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.269 -3.454 4.904 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.573 -4.631 2.467 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.517 -3.548 3.470 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.931 -5.719 4.344 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.821 -4.973 5.477 1.00 0.00 H new ATOM 0 HE ARG A 30 7.542 -6.575 3.356 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.860 -6.460 6.629 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.953 -7.877 7.169 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.379 -8.393 4.056 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.553 -8.967 5.718 1.00 0.00 H new ATOM 417 N HIS A 31 4.252 -2.671 3.907 1.00 0.00 N ATOM 418 CA HIS A 31 3.084 -2.353 4.722 1.00 0.00 C ATOM 419 C HIS A 31 1.822 -2.965 4.122 1.00 0.00 C ATOM 420 O HIS A 31 1.078 -3.668 4.806 1.00 0.00 O ATOM 421 CB HIS A 31 2.921 -0.838 4.848 1.00 0.00 C ATOM 422 CG HIS A 31 1.501 -0.403 5.040 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.971 -0.085 6.272 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.499 -0.232 4.146 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.295 0.261 6.129 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.607 0.181 4.848 1.00 0.00 N ATOM 0 H HIS A 31 4.484 -1.965 3.209 1.00 0.00 H new ATOM 0 HA HIS A 31 3.236 -2.777 5.714 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.517 -0.485 5.689 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.320 -0.362 3.952 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.558 -0.391 3.079 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.962 0.559 6.924 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.520 0.392 4.446 1.00 0.00 H new ATOM 434 N GLN A 32 1.587 -2.691 2.843 1.00 0.00 N ATOM 435 CA GLN A 32 0.413 -3.213 2.154 1.00 0.00 C ATOM 436 C GLN A 32 0.222 -4.697 2.452 1.00 0.00 C ATOM 437 O GLN A 32 -0.866 -5.241 2.269 1.00 0.00 O ATOM 438 CB GLN A 32 0.543 -2.996 0.645 1.00 0.00 C ATOM 439 CG GLN A 32 0.541 -1.532 0.239 1.00 0.00 C ATOM 440 CD GLN A 32 0.627 -1.342 -1.263 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.061 -0.496 -1.834 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.474 -2.132 -1.912 1.00 0.00 N ATOM 0 H GLN A 32 2.194 -2.111 2.263 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.461 -2.673 2.518 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.466 -3.459 0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.278 -3.505 0.141 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.367 -1.057 0.610 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.382 -1.026 0.714 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.025 -2.820 -1.399 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.574 -2.051 -2.924 1.00 0.00 H new ATOM 451 N ARG A 33 1.288 -5.345 2.910 1.00 0.00 N ATOM 452 CA ARG A 33 1.238 -6.766 3.231 1.00 0.00 C ATOM 453 C ARG A 33 0.200 -7.043 4.314 1.00 0.00 C ATOM 454 O ARG A 33 -0.150 -8.195 4.573 1.00 0.00 O ATOM 455 CB ARG A 33 2.613 -7.255 3.691 1.00 0.00 C ATOM 456 CG ARG A 33 3.765 -6.686 2.880 1.00 0.00 C ATOM 457 CD ARG A 33 3.538 -6.866 1.387 1.00 0.00 C ATOM 458 NE ARG A 33 3.959 -8.186 0.925 1.00 0.00 N ATOM 459 CZ ARG A 33 5.208 -8.480 0.581 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.153 -7.553 0.648 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.514 -9.704 0.170 1.00 0.00 N ATOM 0 H ARG A 33 2.196 -4.909 3.067 1.00 0.00 H new ATOM 0 HA ARG A 33 0.950 -7.306 2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.752 -6.989 4.739 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.641 -8.343 3.632 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.882 -5.626 3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.693 -7.178 3.170 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.481 -6.723 1.161 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.087 -6.099 0.842 1.00 0.00 H new ATOM 0 HE ARG A 33 3.256 -8.922 0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.922 -6.611 0.964 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.111 -7.781 0.383 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.790 -10.420 0.118 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.473 -9.928 -0.094 1.00 0.00 H new ATOM 475 N ILE A 34 -0.289 -5.979 4.943 1.00 0.00 N ATOM 476 CA ILE A 34 -1.288 -6.107 5.997 1.00 0.00 C ATOM 477 C ILE A 34 -2.700 -5.998 5.432 1.00 0.00 C ATOM 478 O ILE A 34 -3.684 -6.118 6.163 1.00 0.00 O ATOM 479 CB ILE A 34 -1.098 -5.035 7.086 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.923 -3.790 6.756 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.375 -4.680 7.228 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.632 -3.217 5.387 1.00 0.00 C ATOM 0 H ILE A 34 -0.010 -5.019 4.741 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.153 -7.093 6.442 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.448 -5.437 8.037 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.982 -4.039 6.819 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.730 -3.026 7.509 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.493 -3.921 8.001 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.939 -5.571 7.504 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.749 -4.293 6.280 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.253 -2.337 5.222 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.581 -2.936 5.326 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.853 -3.965 4.625 1.00 0.00 H new