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 15 CYS SG : rot 169:sc= -0.616 USER MOD Set 1.2: A 18 CYS SG : rot -123:sc= -0.832 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.8 X(o=-3.2,f=-3.5) USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.0695 (180deg=-0.409) 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 24 GLN : amide:sc= -0.208 K(o=-0.21,f=-1) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.2 K(o=-1.2,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.561 6.399 -2.014 1.00 0.00 N ATOM 160 CA LYS A 14 0.747 6.210 -0.820 1.00 0.00 C ATOM 161 C LYS A 14 -0.223 5.046 -1.001 1.00 0.00 C ATOM 162 O LYS A 14 -0.591 4.701 -2.124 1.00 0.00 O ATOM 163 CB LYS A 14 -0.030 7.489 -0.499 1.00 0.00 C ATOM 164 CG LYS A 14 -1.205 7.737 -1.430 1.00 0.00 C ATOM 165 CD LYS A 14 -2.502 7.209 -0.841 1.00 0.00 C ATOM 166 CE LYS A 14 -3.229 8.280 -0.044 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.725 9.381 -0.916 1.00 0.00 N ATOM 0 HA LYS A 14 1.414 5.979 0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.395 7.435 0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.650 8.340 -0.551 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.300 8.806 -1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.018 7.256 -2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.147 6.850 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.289 6.356 -0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.069 7.831 0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.558 8.689 0.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.504 9.878 -0.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.951 10.050 -1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.066 8.985 -1.815 1.00 0.00 H new ATOM 181 N CYS A 15 -0.633 4.446 0.111 1.00 0.00 N ATOM 182 CA CYS A 15 -1.560 3.321 0.076 1.00 0.00 C ATOM 183 C CYS A 15 -2.989 3.802 -0.165 1.00 0.00 C ATOM 184 O CYS A 15 -3.617 4.381 0.720 1.00 0.00 O ATOM 185 CB CYS A 15 -1.490 2.534 1.386 1.00 0.00 C ATOM 186 SG CYS A 15 -2.274 0.891 1.309 1.00 0.00 S ATOM 0 H CYS A 15 -0.338 4.720 1.048 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.270 2.669 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.444 2.413 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.968 3.117 2.173 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.961 0.211 2.372 1.00 0.00 H new ATOM 191 N ASN A 16 -3.494 3.556 -1.369 1.00 0.00 N ATOM 192 CA ASN A 16 -4.848 3.964 -1.727 1.00 0.00 C ATOM 193 C ASN A 16 -5.873 3.325 -0.795 1.00 0.00 C ATOM 194 O ASN A 16 -6.950 3.877 -0.569 1.00 0.00 O ATOM 195 CB ASN A 16 -5.152 3.579 -3.177 1.00 0.00 C ATOM 196 CG ASN A 16 -4.777 4.674 -4.156 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.478 5.678 -4.281 1.00 0.00 O ATOM 198 ND2 ASN A 16 -3.665 4.485 -4.858 1.00 0.00 N ATOM 0 H ASN A 16 -2.987 3.077 -2.113 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.914 5.047 -1.623 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.609 2.668 -3.430 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.214 3.355 -3.276 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.362 5.188 -5.533 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.114 3.637 -4.722 1.00 0.00 H new ATOM 205 N GLU A 17 -5.529 2.160 -0.255 1.00 0.00 N ATOM 206 CA GLU A 17 -6.420 1.447 0.653 1.00 0.00 C ATOM 207 C GLU A 17 -6.686 2.269 1.911 1.00 0.00 C ATOM 208 O GLU A 17 -7.805 2.728 2.142 1.00 0.00 O ATOM 209 CB GLU A 17 -5.819 0.092 1.033 1.00 0.00 C ATOM 210 CG GLU A 17 -5.511 -0.794 -0.162 1.00 0.00 C ATOM 211 CD GLU A 17 -5.626 -2.271 0.162 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.510 -2.634 0.965 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.832 -3.063 -0.388 1.00 0.00 O ATOM 0 H GLU A 17 -4.641 1.690 -0.430 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.367 1.285 0.139 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.902 0.257 1.598 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.511 -0.431 1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.194 -0.550 -0.976 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.503 -0.581 -0.517 1.00 0.00 H new ATOM 220 N CYS A 18 -5.649 2.450 2.723 1.00 0.00 N ATOM 221 CA CYS A 18 -5.768 3.214 3.958 1.00 0.00 C ATOM 222 C CYS A 18 -5.389 4.675 3.732 1.00 0.00 C ATOM 223 O CYS A 18 -6.086 5.585 4.179 1.00 0.00 O ATOM 224 CB CYS A 18 -4.880 2.608 5.046 1.00 0.00 C ATOM 225 SG CYS A 18 -3.106 2.590 4.633 1.00 0.00 S ATOM 0 H CYS A 18 -4.716 2.077 2.547 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.808 3.172 4.283 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.021 3.169 5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.207 1.587 5.240 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.657 1.372 4.701 1.00 0.00 H new ATOM 230 N GLY A 19 -4.278 4.891 3.034 1.00 0.00 N ATOM 231 CA GLY A 19 -3.825 6.243 2.761 1.00 0.00 C ATOM 232 C GLY A 19 -2.563 6.596 3.522 1.00 0.00 C ATOM 233 O GLY A 19 -2.442 7.695 4.064 1.00 0.00 O ATOM 0 H GLY A 19 -3.684 4.155 2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.644 6.353 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.614 6.947 3.025 1.00 0.00 H new ATOM 237 N LYS A 20 -1.619 5.662 3.565 1.00 0.00 N ATOM 238 CA LYS A 20 -0.359 5.879 4.266 1.00 0.00 C ATOM 239 C LYS A 20 0.733 6.325 3.297 1.00 0.00 C ATOM 240 O LYS A 20 0.963 5.686 2.271 1.00 0.00 O ATOM 241 CB LYS A 20 0.075 4.600 4.986 1.00 0.00 C ATOM 242 CG LYS A 20 0.997 4.850 6.167 1.00 0.00 C ATOM 243 CD LYS A 20 2.351 5.370 5.717 1.00 0.00 C ATOM 244 CE LYS A 20 3.456 4.946 6.673 1.00 0.00 C ATOM 245 NZ LYS A 20 3.506 5.813 7.883 1.00 0.00 N ATOM 0 H LYS A 20 -1.703 4.747 3.122 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.513 6.668 5.002 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.812 4.070 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.579 3.946 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.536 5.570 6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.130 3.925 6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.571 4.997 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.321 6.458 5.653 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.298 3.911 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.416 4.985 6.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.272 5.492 8.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.682 6.797 7.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.599 5.756 8.388 1.00 0.00 H new ATOM 259 N ALA A 21 1.402 7.423 3.632 1.00 0.00 N ATOM 260 CA ALA A 21 2.471 7.951 2.794 1.00 0.00 C ATOM 261 C ALA A 21 3.822 7.369 3.196 1.00 0.00 C ATOM 262 O ALA A 21 4.236 7.475 4.351 1.00 0.00 O ATOM 263 CB ALA A 21 2.503 9.470 2.874 1.00 0.00 C ATOM 0 H ALA A 21 1.223 7.964 4.478 1.00 0.00 H new ATOM 0 HA ALA A 21 2.271 7.657 1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.306 9.851 2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.550 9.873 2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.676 9.776 3.906 1.00 0.00 H new ATOM 269 N PHE A 22 4.506 6.755 2.236 1.00 0.00 N ATOM 270 CA PHE A 22 5.810 6.155 2.491 1.00 0.00 C ATOM 271 C PHE A 22 6.906 6.888 1.722 1.00 0.00 C ATOM 272 O PHE A 22 6.701 7.317 0.587 1.00 0.00 O ATOM 273 CB PHE A 22 5.800 4.676 2.101 1.00 0.00 C ATOM 274 CG PHE A 22 4.559 3.950 2.538 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.371 4.101 1.842 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.582 3.116 3.644 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.228 3.434 2.241 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.443 2.446 4.048 1.00 0.00 C ATOM 279 CZ PHE A 22 2.264 2.606 3.346 1.00 0.00 C ATOM 0 H PHE A 22 4.179 6.660 1.275 1.00 0.00 H new ATOM 0 HA PHE A 22 6.019 6.241 3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.898 4.593 1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.671 4.187 2.538 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.337 4.747 0.977 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.501 2.988 4.197 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.308 3.560 1.690 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.474 1.798 4.911 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.372 2.085 3.661 1.00 0.00 H new ATOM 289 N SER A 23 8.070 7.026 2.349 1.00 0.00 N ATOM 290 CA SER A 23 9.197 7.710 1.726 1.00 0.00 C ATOM 291 C SER A 23 9.601 7.020 0.427 1.00 0.00 C ATOM 292 O SER A 23 9.729 7.662 -0.615 1.00 0.00 O ATOM 293 CB SER A 23 10.388 7.754 2.685 1.00 0.00 C ATOM 294 OG SER A 23 11.328 8.736 2.287 1.00 0.00 O ATOM 0 H SER A 23 8.257 6.673 3.288 1.00 0.00 H new ATOM 0 HA SER A 23 8.888 8.729 1.495 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.038 7.969 3.695 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.870 6.777 2.716 1.00 0.00 H new ATOM 0 HG SER A 23 12.078 8.745 2.917 1.00 0.00 H new ATOM 300 N GLN A 24 9.800 5.707 0.499 1.00 0.00 N ATOM 301 CA GLN A 24 10.190 4.929 -0.671 1.00 0.00 C ATOM 302 C GLN A 24 9.189 3.810 -0.939 1.00 0.00 C ATOM 303 O GLN A 24 8.487 3.360 -0.033 1.00 0.00 O ATOM 304 CB GLN A 24 11.589 4.342 -0.476 1.00 0.00 C ATOM 305 CG GLN A 24 12.295 4.006 -1.780 1.00 0.00 C ATOM 306 CD GLN A 24 12.507 5.223 -2.659 1.00 0.00 C ATOM 307 OE1 GLN A 24 12.547 6.354 -2.174 1.00 0.00 O ATOM 308 NE2 GLN A 24 12.645 4.996 -3.960 1.00 0.00 N ATOM 0 H GLN A 24 9.698 5.161 1.354 1.00 0.00 H new ATOM 0 HA GLN A 24 10.201 5.596 -1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.197 5.052 0.084 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.514 3.439 0.130 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.260 3.549 -1.559 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.710 3.266 -2.326 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.605 4.042 -4.318 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.791 5.776 -4.601 1.00 0.00 H new ATOM 317 N THR A 25 9.129 3.364 -2.190 1.00 0.00 N ATOM 318 CA THR A 25 8.213 2.299 -2.578 1.00 0.00 C ATOM 319 C THR A 25 8.345 1.096 -1.651 1.00 0.00 C ATOM 320 O THR A 25 7.354 0.605 -1.111 1.00 0.00 O ATOM 321 CB THR A 25 8.462 1.845 -4.029 1.00 0.00 C ATOM 322 OG1 THR A 25 8.516 2.983 -4.896 1.00 0.00 O ATOM 323 CG2 THR A 25 7.366 0.898 -4.495 1.00 0.00 C ATOM 0 H THR A 25 9.704 3.724 -2.952 1.00 0.00 H new ATOM 0 HA THR A 25 7.204 2.705 -2.500 1.00 0.00 H new ATOM 0 HB THR A 25 9.415 1.317 -4.063 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.676 2.686 -5.816 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.563 0.591 -5.522 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.346 0.019 -3.851 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.402 1.405 -4.446 1.00 0.00 H new ATOM 331 N SER A 26 9.575 0.625 -1.472 1.00 0.00 N ATOM 332 CA SER A 26 9.836 -0.524 -0.612 1.00 0.00 C ATOM 333 C SER A 26 9.015 -0.440 0.671 1.00 0.00 C ATOM 334 O SER A 26 8.445 -1.433 1.124 1.00 0.00 O ATOM 335 CB SER A 26 11.326 -0.606 -0.273 1.00 0.00 C ATOM 336 OG SER A 26 11.792 0.615 0.275 1.00 0.00 O ATOM 0 H SER A 26 10.406 1.021 -1.911 1.00 0.00 H new ATOM 0 HA SER A 26 9.543 -1.425 -1.152 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.497 -1.415 0.437 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.894 -0.845 -1.172 1.00 0.00 H new ATOM 0 HG SER A 26 12.746 0.536 0.485 1.00 0.00 H new ATOM 342 N LYS A 27 8.958 0.754 1.253 1.00 0.00 N ATOM 343 CA LYS A 27 8.206 0.971 2.483 1.00 0.00 C ATOM 344 C LYS A 27 6.719 0.715 2.264 1.00 0.00 C ATOM 345 O LYS A 27 6.062 0.069 3.082 1.00 0.00 O ATOM 346 CB LYS A 27 8.420 2.399 2.990 1.00 0.00 C ATOM 347 CG LYS A 27 9.803 2.638 3.570 1.00 0.00 C ATOM 348 CD LYS A 27 9.985 1.916 4.895 1.00 0.00 C ATOM 349 CE LYS A 27 11.421 2.008 5.387 1.00 0.00 C ATOM 350 NZ LYS A 27 11.516 1.811 6.860 1.00 0.00 N ATOM 0 H LYS A 27 9.424 1.586 0.892 1.00 0.00 H new ATOM 0 HA LYS A 27 8.571 0.268 3.232 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.254 3.096 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.673 2.621 3.752 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.559 2.298 2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.959 3.707 3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.316 2.346 5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.705 0.869 4.782 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.027 1.257 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.834 2.982 5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.510 1.881 7.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.958 2.543 7.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.146 0.872 7.109 1.00 0.00 H new ATOM 364 N LEU A 28 6.193 1.223 1.155 1.00 0.00 N ATOM 365 CA LEU A 28 4.782 1.048 0.827 1.00 0.00 C ATOM 366 C LEU A 28 4.399 -0.428 0.842 1.00 0.00 C ATOM 367 O LEU A 28 3.478 -0.834 1.552 1.00 0.00 O ATOM 368 CB LEU A 28 4.478 1.652 -0.545 1.00 0.00 C ATOM 369 CG LEU A 28 3.234 1.115 -1.254 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.976 1.736 -0.666 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.315 1.383 -2.749 1.00 0.00 C ATOM 0 H LEU A 28 6.722 1.759 0.468 1.00 0.00 H new ATOM 0 HA LEU A 28 4.192 1.565 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.369 2.730 -0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.340 1.487 -1.192 1.00 0.00 H new ATOM 0 HG LEU A 28 3.188 0.037 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.100 1.343 -1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.912 1.493 0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.013 2.818 -0.788 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.421 0.994 -3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.385 2.457 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.196 0.890 -3.160 1.00 0.00 H new ATOM 383 N ALA A 29 5.112 -1.228 0.056 1.00 0.00 N ATOM 384 CA ALA A 29 4.850 -2.659 -0.018 1.00 0.00 C ATOM 385 C ALA A 29 4.890 -3.297 1.367 1.00 0.00 C ATOM 386 O ALA A 29 3.899 -3.861 1.830 1.00 0.00 O ATOM 387 CB ALA A 29 5.854 -3.333 -0.941 1.00 0.00 C ATOM 0 H ALA A 29 5.876 -0.908 -0.539 1.00 0.00 H new ATOM 0 HA ALA A 29 3.849 -2.799 -0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.646 -4.402 -0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.774 -2.905 -1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.863 -3.176 -0.559 1.00 0.00 H new ATOM 393 N ARG A 30 6.043 -3.205 2.022 1.00 0.00 N ATOM 394 CA ARG A 30 6.212 -3.775 3.353 1.00 0.00 C ATOM 395 C ARG A 30 4.967 -3.547 4.205 1.00 0.00 C ATOM 396 O ARG A 30 4.672 -4.325 5.113 1.00 0.00 O ATOM 397 CB ARG A 30 7.434 -3.162 4.042 1.00 0.00 C ATOM 398 CG ARG A 30 7.627 -3.636 5.473 1.00 0.00 C ATOM 399 CD ARG A 30 8.504 -2.677 6.263 1.00 0.00 C ATOM 400 NE ARG A 30 9.070 -3.307 7.453 1.00 0.00 N ATOM 401 CZ ARG A 30 10.127 -4.111 7.427 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.731 -4.380 6.278 1.00 0.00 N ATOM 403 NH2 ARG A 30 10.583 -4.646 8.552 1.00 0.00 N ATOM 0 H ARG A 30 6.873 -2.741 1.653 1.00 0.00 H new ATOM 0 HA ARG A 30 6.365 -4.849 3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.326 -3.404 3.464 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.337 -2.076 4.038 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.657 -3.729 5.961 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.080 -4.628 5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.311 -2.315 5.626 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.916 -1.808 6.558 1.00 0.00 H new ATOM 0 HE ARG A 30 8.629 -3.119 8.354 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.384 -3.969 5.411 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.543 -4.998 6.261 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.122 -4.440 9.438 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.395 -5.263 8.531 1.00 0.00 H new ATOM 417 N HIS A 31 4.240 -2.474 3.907 1.00 0.00 N ATOM 418 CA HIS A 31 3.027 -2.143 4.645 1.00 0.00 C ATOM 419 C HIS A 31 1.810 -2.823 4.023 1.00 0.00 C ATOM 420 O HIS A 31 1.053 -3.508 4.710 1.00 0.00 O ATOM 421 CB HIS A 31 2.820 -0.629 4.675 1.00 0.00 C ATOM 422 CG HIS A 31 1.386 -0.223 4.823 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.848 0.219 6.014 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.376 -0.193 3.922 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.430 0.502 5.839 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.742 0.261 4.578 1.00 0.00 N ATOM 0 H HIS A 31 4.470 -1.819 3.159 1.00 0.00 H new ATOM 0 HA HIS A 31 3.142 -2.506 5.666 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.395 -0.208 5.500 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.218 -0.198 3.756 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.358 0.313 6.893 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.438 -0.474 2.881 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.105 0.868 6.598 1.00 0.00 H new ATOM 434 N GLN A 32 1.630 -2.627 2.721 1.00 0.00 N ATOM 435 CA GLN A 32 0.505 -3.220 2.008 1.00 0.00 C ATOM 436 C GLN A 32 0.317 -4.680 2.406 1.00 0.00 C ATOM 437 O GLN A 32 -0.756 -5.252 2.215 1.00 0.00 O ATOM 438 CB GLN A 32 0.718 -3.114 0.497 1.00 0.00 C ATOM 439 CG GLN A 32 0.738 -1.683 -0.016 1.00 0.00 C ATOM 440 CD GLN A 32 0.902 -1.605 -1.521 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.236 -0.813 -2.189 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.791 -2.429 -2.063 1.00 0.00 N ATOM 0 H GLN A 32 2.248 -2.062 2.139 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.396 -2.670 2.280 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.659 -3.598 0.236 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.074 -3.663 -0.013 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.188 -1.185 0.271 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.553 -1.141 0.463 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.321 -3.069 -1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.944 -2.422 -3.071 1.00 0.00 H new ATOM 451 N ARG A 33 1.367 -5.277 2.961 1.00 0.00 N ATOM 452 CA ARG A 33 1.317 -6.671 3.385 1.00 0.00 C ATOM 453 C ARG A 33 0.239 -6.880 4.443 1.00 0.00 C ATOM 454 O ARG A 33 -0.081 -8.013 4.802 1.00 0.00 O ATOM 455 CB ARG A 33 2.677 -7.108 3.933 1.00 0.00 C ATOM 456 CG ARG A 33 3.856 -6.562 3.145 1.00 0.00 C ATOM 457 CD ARG A 33 3.704 -6.832 1.656 1.00 0.00 C ATOM 458 NE ARG A 33 4.240 -8.136 1.279 1.00 0.00 N ATOM 459 CZ ARG A 33 3.856 -8.804 0.196 1.00 0.00 C ATOM 460 NH1 ARG A 33 2.938 -8.292 -0.611 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.391 -9.986 -0.080 1.00 0.00 N ATOM 0 H ARG A 33 2.262 -4.817 3.127 1.00 0.00 H new ATOM 0 HA ARG A 33 1.070 -7.280 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.763 -6.783 4.970 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.725 -8.197 3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.942 -5.489 3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.778 -7.017 3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.650 -6.781 1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.217 -6.053 1.092 1.00 0.00 H new ATOM 0 HE ARG A 33 4.948 -8.558 1.880 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.525 -7.383 -0.402 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.645 -8.807 -1.442 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.098 -10.383 0.539 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.096 -10.498 -0.911 1.00 0.00 H new ATOM 475 N ILE A 34 -0.317 -5.779 4.939 1.00 0.00 N ATOM 476 CA ILE A 34 -1.360 -5.842 5.956 1.00 0.00 C ATOM 477 C ILE A 34 -2.747 -5.768 5.326 1.00 0.00 C ATOM 478 O ILE A 34 -3.759 -5.946 6.005 1.00 0.00 O ATOM 479 CB ILE A 34 -1.213 -4.705 6.983 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.031 -3.486 6.548 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.252 -4.332 7.156 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.626 -2.939 5.197 1.00 0.00 C ATOM 0 H ILE A 34 -0.063 -4.833 4.653 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.246 -6.798 6.467 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.595 -5.052 7.943 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.086 -3.758 6.520 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.924 -2.701 7.296 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.339 -3.527 7.885 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.810 -5.201 7.506 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.659 -4.001 6.200 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.247 -2.077 4.953 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.579 -2.636 5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.760 -3.709 4.438 1.00 0.00 H new