USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 191 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 120:sc= 0.652 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.691 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.57! K(o=-4.4!,f=-7.1) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.82! K(o=-4.4!,f=-7.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0142 K(o=-0.014,f=-1.3!) USER MOD Single : A 17 LYS NZ :NH3+ 141:sc= 0.702 (180deg=0.0941) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.136 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 107:sc= 0.015 USER MOD Single : A 26 LYS NZ :NH3+ 136:sc= 0.559 (180deg=0.0351) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0193 X(o=-0.019,f=-0.084) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -5.060 -3.773 -4.716 1.00 0.00 N ATOM 154 CA PHE A 13 -4.592 -2.413 -4.476 1.00 0.00 C ATOM 155 C PHE A 13 -3.330 -2.122 -5.283 1.00 0.00 C ATOM 156 O PHE A 13 -2.320 -2.813 -5.149 1.00 0.00 O ATOM 157 CB PHE A 13 -4.318 -2.201 -2.986 1.00 0.00 C ATOM 158 CG PHE A 13 -5.346 -2.833 -2.091 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.523 -2.167 -1.788 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.136 -4.093 -1.554 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.471 -2.746 -0.966 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.081 -4.676 -0.732 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.249 -4.002 -0.436 1.00 0.00 C ATOM 0 HA PHE A 13 -5.374 -1.724 -4.796 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.337 -2.609 -2.744 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.278 -1.131 -2.781 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.701 -1.184 -2.199 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.224 -4.625 -1.780 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.385 -2.217 -0.738 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.906 -5.659 -0.321 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.987 -4.456 0.208 1.00 0.00 H new ATOM 173 N LYS A 14 -3.396 -1.094 -6.122 1.00 0.00 N ATOM 174 CA LYS A 14 -2.260 -0.708 -6.951 1.00 0.00 C ATOM 175 C LYS A 14 -1.871 0.745 -6.700 1.00 0.00 C ATOM 176 O LYS A 14 -2.729 1.626 -6.637 1.00 0.00 O ATOM 177 CB LYS A 14 -2.592 -0.909 -8.432 1.00 0.00 C ATOM 178 CG LYS A 14 -1.395 -0.741 -9.352 1.00 0.00 C ATOM 179 CD LYS A 14 -1.677 -1.289 -10.740 1.00 0.00 C ATOM 180 CE LYS A 14 -0.773 -0.653 -11.785 1.00 0.00 C ATOM 181 NZ LYS A 14 0.492 -1.418 -11.963 1.00 0.00 N ATOM 0 H LYS A 14 -4.225 -0.513 -6.246 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.415 -1.343 -6.684 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.009 -1.907 -8.570 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.365 -0.198 -8.722 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.135 0.315 -9.423 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.533 -1.254 -8.926 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.533 -2.369 -10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.720 -1.106 -11.000 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.301 -0.598 -12.737 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.540 0.370 -11.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.081 -0.953 -12.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.009 -1.449 -11.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.271 -2.387 -12.269 1.00 0.00 H new ATOM 195 N CYS A 15 -0.572 0.989 -6.558 1.00 0.00 N ATOM 196 CA CYS A 15 -0.069 2.335 -6.314 1.00 0.00 C ATOM 197 C CYS A 15 -0.030 3.144 -7.607 1.00 0.00 C ATOM 198 O CYS A 15 0.511 2.695 -8.616 1.00 0.00 O ATOM 199 CB CYS A 15 1.329 2.275 -5.695 1.00 0.00 C ATOM 200 SG CYS A 15 1.831 3.804 -4.841 1.00 0.00 S ATOM 0 H CYS A 15 0.151 0.271 -6.608 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.747 2.828 -5.618 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.366 1.447 -4.987 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.053 2.055 -6.480 1.00 0.00 H new ATOM 0 HG CYS A 15 2.070 3.544 -3.590 1.00 0.00 H new ATOM 205 N ASN A 16 -0.609 4.339 -7.568 1.00 0.00 N ATOM 206 CA ASN A 16 -0.642 5.211 -8.737 1.00 0.00 C ATOM 207 C ASN A 16 0.574 6.132 -8.762 1.00 0.00 C ATOM 208 O ASN A 16 0.500 7.264 -9.241 1.00 0.00 O ATOM 209 CB ASN A 16 -1.926 6.043 -8.743 1.00 0.00 C ATOM 210 CG ASN A 16 -3.139 5.231 -9.154 1.00 0.00 C ATOM 211 OD1 ASN A 16 -3.033 4.038 -9.440 1.00 0.00 O ATOM 212 ND2 ASN A 16 -4.299 5.876 -9.185 1.00 0.00 N ATOM 0 H ASN A 16 -1.062 4.726 -6.740 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.620 4.584 -9.628 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.091 6.459 -7.749 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.807 6.885 -9.425 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.150 5.382 -9.454 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.339 6.865 -8.940 1.00 0.00 H new ATOM 219 N LYS A 17 1.694 5.639 -8.245 1.00 0.00 N ATOM 220 CA LYS A 17 2.928 6.415 -8.209 1.00 0.00 C ATOM 221 C LYS A 17 4.114 5.574 -8.669 1.00 0.00 C ATOM 222 O LYS A 17 4.954 6.036 -9.443 1.00 0.00 O ATOM 223 CB LYS A 17 3.182 6.943 -6.795 1.00 0.00 C ATOM 224 CG LYS A 17 2.216 8.036 -6.371 1.00 0.00 C ATOM 225 CD LYS A 17 2.639 9.393 -6.908 1.00 0.00 C ATOM 226 CE LYS A 17 1.457 10.345 -7.011 1.00 0.00 C ATOM 227 NZ LYS A 17 0.567 10.002 -8.154 1.00 0.00 N ATOM 0 H LYS A 17 1.773 4.704 -7.845 1.00 0.00 H new ATOM 0 HA LYS A 17 2.817 7.258 -8.891 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.113 6.115 -6.089 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.200 7.327 -6.737 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.215 7.798 -6.730 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.164 8.074 -5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.398 9.823 -6.255 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.096 9.271 -7.890 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.885 10.315 -6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.822 11.365 -7.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.425 10.137 -7.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.785 10.620 -8.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.718 9.010 -8.426 1.00 0.00 H new ATOM 241 N CYS A 18 4.176 4.336 -8.191 1.00 0.00 N ATOM 242 CA CYS A 18 5.258 3.428 -8.553 1.00 0.00 C ATOM 243 C CYS A 18 4.757 2.328 -9.484 1.00 0.00 C ATOM 244 O CYS A 18 5.526 1.758 -10.257 1.00 0.00 O ATOM 245 CB CYS A 18 5.874 2.808 -7.298 1.00 0.00 C ATOM 246 SG CYS A 18 4.657 2.074 -6.158 1.00 0.00 S ATOM 0 H CYS A 18 3.489 3.938 -7.551 1.00 0.00 H new ATOM 0 HA CYS A 18 6.021 4.004 -9.077 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.586 2.039 -7.597 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.438 3.574 -6.766 1.00 0.00 H new ATOM 0 HG CYS A 18 3.787 2.976 -5.812 1.00 0.00 H new ATOM 251 N GLU A 19 3.462 2.037 -9.404 1.00 0.00 N ATOM 252 CA GLU A 19 2.859 1.006 -10.239 1.00 0.00 C ATOM 253 C GLU A 19 3.260 -0.386 -9.759 1.00 0.00 C ATOM 254 O GLU A 19 3.499 -1.288 -10.563 1.00 0.00 O ATOM 255 CB GLU A 19 3.274 1.193 -11.700 1.00 0.00 C ATOM 256 CG GLU A 19 3.216 2.637 -12.169 1.00 0.00 C ATOM 257 CD GLU A 19 1.819 3.062 -12.578 1.00 0.00 C ATOM 258 OE1 GLU A 19 1.105 2.240 -13.190 1.00 0.00 O ATOM 259 OE2 GLU A 19 1.440 4.215 -12.287 1.00 0.00 O ATOM 0 H GLU A 19 2.811 2.501 -8.770 1.00 0.00 H new ATOM 0 HA GLU A 19 1.776 1.100 -10.162 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.289 0.818 -11.832 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.626 0.588 -12.333 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.571 3.289 -11.371 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.893 2.769 -13.013 1.00 0.00 H new ATOM 266 N LYS A 20 3.332 -0.554 -8.443 1.00 0.00 N ATOM 267 CA LYS A 20 3.703 -1.835 -7.854 1.00 0.00 C ATOM 268 C LYS A 20 2.525 -2.451 -7.105 1.00 0.00 C ATOM 269 O LYS A 20 2.106 -1.947 -6.062 1.00 0.00 O ATOM 270 CB LYS A 20 4.889 -1.657 -6.903 1.00 0.00 C ATOM 271 CG LYS A 20 6.240 -1.807 -7.581 1.00 0.00 C ATOM 272 CD LYS A 20 7.343 -2.077 -6.572 1.00 0.00 C ATOM 273 CE LYS A 20 8.687 -2.277 -7.256 1.00 0.00 C ATOM 274 NZ LYS A 20 9.669 -2.952 -6.363 1.00 0.00 N ATOM 0 H LYS A 20 3.138 0.182 -7.764 1.00 0.00 H new ATOM 0 HA LYS A 20 3.990 -2.509 -8.661 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.830 -0.671 -6.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.812 -2.389 -6.099 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.198 -2.623 -8.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.471 -0.900 -8.140 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.410 -1.244 -5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.095 -2.964 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.550 -2.871 -8.160 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.084 -1.311 -7.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.572 -3.070 -6.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.820 -2.373 -5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.302 -3.885 -6.086 1.00 0.00 H new ATOM 288 N THR A 21 1.995 -3.545 -7.642 1.00 0.00 N ATOM 289 CA THR A 21 0.866 -4.230 -7.025 1.00 0.00 C ATOM 290 C THR A 21 1.255 -4.826 -5.677 1.00 0.00 C ATOM 291 O THR A 21 2.376 -5.301 -5.498 1.00 0.00 O ATOM 292 CB THR A 21 0.324 -5.350 -7.933 1.00 0.00 C ATOM 293 OG1 THR A 21 1.387 -6.234 -8.307 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.323 -4.770 -9.181 1.00 0.00 C ATOM 0 H THR A 21 2.330 -3.976 -8.504 1.00 0.00 H new ATOM 0 HA THR A 21 0.085 -3.484 -6.877 1.00 0.00 H new ATOM 0 HB THR A 21 -0.431 -5.905 -7.377 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.034 -6.944 -8.883 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.698 -5.580 -9.806 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.150 -4.121 -8.894 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.415 -4.193 -9.739 1.00 0.00 H new ATOM 302 N PHE A 22 0.321 -4.799 -4.732 1.00 0.00 N ATOM 303 CA PHE A 22 0.567 -5.337 -3.399 1.00 0.00 C ATOM 304 C PHE A 22 -0.464 -6.405 -3.045 1.00 0.00 C ATOM 305 O PHE A 22 -1.511 -6.508 -3.684 1.00 0.00 O ATOM 306 CB PHE A 22 0.533 -4.215 -2.359 1.00 0.00 C ATOM 307 CG PHE A 22 1.705 -3.280 -2.448 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.876 -3.547 -1.758 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.635 -2.133 -3.223 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.956 -2.688 -1.838 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.712 -1.271 -3.307 1.00 0.00 C ATOM 312 CZ PHE A 22 3.873 -1.548 -2.613 1.00 0.00 C ATOM 0 H PHE A 22 -0.613 -4.410 -4.864 1.00 0.00 H new ATOM 0 HA PHE A 22 1.556 -5.796 -3.396 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.387 -3.644 -2.482 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.504 -4.655 -1.362 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.946 -4.437 -1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.729 -1.910 -3.767 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.863 -2.908 -1.295 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.645 -0.381 -3.915 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.715 -0.874 -2.676 1.00 0.00 H new ATOM 322 N SER A 23 -0.158 -7.199 -2.024 1.00 0.00 N ATOM 323 CA SER A 23 -1.055 -8.262 -1.587 1.00 0.00 C ATOM 324 C SER A 23 -2.155 -7.709 -0.686 1.00 0.00 C ATOM 325 O SER A 23 -3.339 -7.975 -0.900 1.00 0.00 O ATOM 326 CB SER A 23 -0.271 -9.347 -0.846 1.00 0.00 C ATOM 327 OG SER A 23 0.348 -8.825 0.317 1.00 0.00 O ATOM 0 H SER A 23 0.704 -7.126 -1.484 1.00 0.00 H new ATOM 0 HA SER A 23 -1.519 -8.698 -2.471 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.942 -10.161 -0.571 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.486 -9.768 -1.507 1.00 0.00 H new ATOM 0 HG SER A 23 0.841 -9.538 0.773 1.00 0.00 H new ATOM 333 N CYS A 24 -1.756 -6.940 0.320 1.00 0.00 N ATOM 334 CA CYS A 24 -2.708 -6.349 1.255 1.00 0.00 C ATOM 335 C CYS A 24 -2.791 -4.838 1.063 1.00 0.00 C ATOM 336 O CYS A 24 -2.044 -4.260 0.274 1.00 0.00 O ATOM 337 CB CYS A 24 -2.306 -6.671 2.695 1.00 0.00 C ATOM 338 SG CYS A 24 -2.943 -8.251 3.303 1.00 0.00 S ATOM 0 H CYS A 24 -0.780 -6.711 0.510 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.690 -6.777 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.218 -6.679 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.661 -5.873 3.347 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.548 -8.436 4.528 1.00 0.00 H new ATOM 344 N SER A 25 -3.707 -4.205 1.789 1.00 0.00 N ATOM 345 CA SER A 25 -3.893 -2.761 1.695 1.00 0.00 C ATOM 346 C SER A 25 -2.968 -2.031 2.664 1.00 0.00 C ATOM 347 O SER A 25 -2.237 -1.120 2.276 1.00 0.00 O ATOM 348 CB SER A 25 -5.349 -2.393 1.986 1.00 0.00 C ATOM 349 OG SER A 25 -5.638 -1.076 1.551 1.00 0.00 O ATOM 0 H SER A 25 -4.332 -4.669 2.449 1.00 0.00 H new ATOM 0 HA SER A 25 -3.644 -2.452 0.680 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.013 -3.098 1.486 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.542 -2.477 3.056 1.00 0.00 H new ATOM 0 HG SER A 25 -6.194 -1.112 0.745 1.00 0.00 H new ATOM 355 N LYS A 26 -3.007 -2.437 3.929 1.00 0.00 N ATOM 356 CA LYS A 26 -2.173 -1.823 4.956 1.00 0.00 C ATOM 357 C LYS A 26 -0.754 -1.601 4.443 1.00 0.00 C ATOM 358 O LYS A 26 -0.121 -0.592 4.758 1.00 0.00 O ATOM 359 CB LYS A 26 -2.142 -2.702 6.208 1.00 0.00 C ATOM 360 CG LYS A 26 -1.353 -3.987 6.030 1.00 0.00 C ATOM 361 CD LYS A 26 0.109 -3.800 6.398 1.00 0.00 C ATOM 362 CE LYS A 26 0.751 -5.113 6.820 1.00 0.00 C ATOM 363 NZ LYS A 26 2.006 -4.894 7.591 1.00 0.00 N ATOM 0 H LYS A 26 -3.607 -3.189 4.268 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.605 -0.855 5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.711 -2.132 7.031 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.164 -2.950 6.493 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.788 -4.771 6.650 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.429 -4.321 4.995 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.649 -3.387 5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.191 -3.077 7.209 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.047 -5.683 7.426 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.968 -5.712 5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.023 -5.529 8.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.826 -5.093 6.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.047 -3.907 7.915 1.00 0.00 H new ATOM 377 N TYR A 27 -0.261 -2.546 3.651 1.00 0.00 N ATOM 378 CA TYR A 27 1.084 -2.453 3.096 1.00 0.00 C ATOM 379 C TYR A 27 1.184 -1.302 2.100 1.00 0.00 C ATOM 380 O TYR A 27 2.164 -0.556 2.091 1.00 0.00 O ATOM 381 CB TYR A 27 1.469 -3.767 2.413 1.00 0.00 C ATOM 382 CG TYR A 27 2.146 -4.754 3.337 1.00 0.00 C ATOM 383 CD1 TYR A 27 3.312 -4.414 4.013 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.622 -6.025 3.533 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.935 -5.313 4.858 1.00 0.00 C ATOM 386 CE2 TYR A 27 2.237 -6.929 4.377 1.00 0.00 C ATOM 387 CZ TYR A 27 3.393 -6.569 5.037 1.00 0.00 C ATOM 388 OH TYR A 27 4.010 -7.467 5.877 1.00 0.00 O ATOM 0 H TYR A 27 -0.773 -3.385 3.379 1.00 0.00 H new ATOM 0 HA TYR A 27 1.775 -2.261 3.917 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.572 -4.227 1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.133 -3.551 1.576 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.738 -3.431 3.876 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.718 -6.312 3.017 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.841 -5.034 5.375 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.815 -7.913 4.519 1.00 0.00 H new ATOM 0 HH TYR A 27 3.500 -8.304 5.892 1.00 0.00 H new ATOM 398 N LEU A 28 0.162 -1.162 1.263 1.00 0.00 N ATOM 399 CA LEU A 28 0.131 -0.101 0.262 1.00 0.00 C ATOM 400 C LEU A 28 -0.068 1.261 0.919 1.00 0.00 C ATOM 401 O LEU A 28 0.599 2.236 0.568 1.00 0.00 O ATOM 402 CB LEU A 28 -0.985 -0.360 -0.751 1.00 0.00 C ATOM 403 CG LEU A 28 -1.275 0.774 -1.734 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.048 1.072 -2.582 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.463 0.423 -2.618 1.00 0.00 C ATOM 0 H LEU A 28 -0.657 -1.770 1.258 1.00 0.00 H new ATOM 0 HA LEU A 28 1.089 -0.097 -0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.730 -1.253 -1.322 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.901 -0.583 -0.204 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.524 1.669 -1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.273 1.882 -3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.778 1.367 -1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.232 0.180 -3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.655 1.242 -3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.243 -0.485 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.343 0.260 -1.996 1.00 0.00 H new ATOM 417 N THR A 29 -0.988 1.322 1.876 1.00 0.00 N ATOM 418 CA THR A 29 -1.275 2.564 2.583 1.00 0.00 C ATOM 419 C THR A 29 0.000 3.184 3.144 1.00 0.00 C ATOM 420 O THR A 29 0.379 4.292 2.766 1.00 0.00 O ATOM 421 CB THR A 29 -2.272 2.338 3.735 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.497 1.800 3.224 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.552 3.639 4.471 1.00 0.00 C ATOM 0 H THR A 29 -1.548 0.525 2.180 1.00 0.00 H new ATOM 0 HA THR A 29 -1.719 3.245 1.857 1.00 0.00 H new ATOM 0 HB THR A 29 -1.829 1.630 4.436 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.125 1.658 3.963 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.259 3.454 5.280 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.622 4.031 4.883 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.976 4.365 3.778 1.00 0.00 H new ATOM 431 N GLN A 30 0.656 2.462 4.045 1.00 0.00 N ATOM 432 CA GLN A 30 1.889 2.943 4.658 1.00 0.00 C ATOM 433 C GLN A 30 2.961 3.191 3.602 1.00 0.00 C ATOM 434 O GLN A 30 3.684 4.186 3.658 1.00 0.00 O ATOM 435 CB GLN A 30 2.398 1.935 5.690 1.00 0.00 C ATOM 436 CG GLN A 30 3.240 2.562 6.789 1.00 0.00 C ATOM 437 CD GLN A 30 3.925 1.528 7.661 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.624 0.644 7.164 1.00 0.00 O ATOM 439 NE2 GLN A 30 3.728 1.633 8.970 1.00 0.00 N ATOM 0 H GLN A 30 0.355 1.542 4.367 1.00 0.00 H new ATOM 0 HA GLN A 30 1.672 3.887 5.158 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.545 1.428 6.142 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.989 1.173 5.181 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.993 3.209 6.340 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.606 3.194 7.411 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.141 2.381 9.339 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.164 0.965 9.606 1.00 0.00 H new ATOM 448 N HIS A 31 3.058 2.280 2.638 1.00 0.00 N ATOM 449 CA HIS A 31 4.042 2.400 1.568 1.00 0.00 C ATOM 450 C HIS A 31 3.908 3.743 0.856 1.00 0.00 C ATOM 451 O HIS A 31 4.877 4.492 0.737 1.00 0.00 O ATOM 452 CB HIS A 31 3.877 1.259 0.565 1.00 0.00 C ATOM 453 CG HIS A 31 4.326 1.610 -0.820 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.471 1.097 -1.393 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.776 2.426 -1.749 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.606 1.585 -2.614 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.590 2.394 -2.854 1.00 0.00 N ATOM 0 H HIS A 31 2.467 1.451 2.576 1.00 0.00 H new ATOM 0 HA HIS A 31 5.036 2.342 2.012 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.443 0.395 0.914 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.829 0.962 0.534 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.865 2.997 -1.641 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.410 1.360 -3.299 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.435 2.911 -3.720 1.00 0.00 H new ATOM 465 N GLU A 32 2.701 4.039 0.384 1.00 0.00 N ATOM 466 CA GLU A 32 2.443 5.291 -0.318 1.00 0.00 C ATOM 467 C GLU A 32 3.273 6.427 0.272 1.00 0.00 C ATOM 468 O GLU A 32 3.659 7.359 -0.434 1.00 0.00 O ATOM 469 CB GLU A 32 0.955 5.642 -0.249 1.00 0.00 C ATOM 470 CG GLU A 32 0.092 4.824 -1.194 1.00 0.00 C ATOM 471 CD GLU A 32 -1.223 5.506 -1.521 1.00 0.00 C ATOM 472 OE1 GLU A 32 -2.154 5.425 -0.692 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.321 6.118 -2.604 1.00 0.00 O ATOM 0 H GLU A 32 1.888 3.430 0.475 1.00 0.00 H new ATOM 0 HA GLU A 32 2.730 5.159 -1.361 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.602 5.494 0.772 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.829 6.700 -0.479 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.642 4.642 -2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.109 3.851 -0.746 1.00 0.00 H new ATOM 480 N ARG A 33 3.543 6.343 1.571 1.00 0.00 N ATOM 481 CA ARG A 33 4.325 7.364 2.257 1.00 0.00 C ATOM 482 C ARG A 33 5.663 7.585 1.557 1.00 0.00 C ATOM 483 O ARG A 33 6.048 8.721 1.278 1.00 0.00 O ATOM 484 CB ARG A 33 4.560 6.963 3.714 1.00 0.00 C ATOM 485 CG ARG A 33 3.299 6.979 4.561 1.00 0.00 C ATOM 486 CD ARG A 33 3.617 7.212 6.030 1.00 0.00 C ATOM 487 NE ARG A 33 4.087 5.995 6.688 1.00 0.00 N ATOM 488 CZ ARG A 33 4.849 5.996 7.776 1.00 0.00 C ATOM 489 NH1 ARG A 33 5.224 7.142 8.326 1.00 0.00 N ATOM 490 NH2 ARG A 33 5.237 4.848 8.316 1.00 0.00 N ATOM 0 H ARG A 33 3.231 5.578 2.169 1.00 0.00 H new ATOM 0 HA ARG A 33 3.762 8.297 2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.993 5.963 3.741 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.292 7.640 4.155 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.630 7.762 4.204 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.771 6.032 4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.377 7.988 6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.726 7.579 6.540 1.00 0.00 H new ATOM 0 HE ARG A 33 3.815 5.096 6.290 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.927 8.027 7.914 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.809 7.139 9.161 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.950 3.964 7.896 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.822 4.849 9.151 1.00 0.00 H new ATOM 504 N ILE A 34 6.366 6.493 1.276 1.00 0.00 N ATOM 505 CA ILE A 34 7.659 6.569 0.608 1.00 0.00 C ATOM 506 C ILE A 34 7.655 7.638 -0.479 1.00 0.00 C ATOM 507 O ILE A 34 8.701 8.182 -0.835 1.00 0.00 O ATOM 508 CB ILE A 34 8.049 5.217 -0.019 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.154 4.911 -1.222 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.953 4.106 1.016 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.845 4.104 -2.299 1.00 0.00 C ATOM 0 H ILE A 34 6.062 5.546 1.501 1.00 0.00 H new ATOM 0 HA ILE A 34 8.392 6.832 1.370 1.00 0.00 H new ATOM 0 HB ILE A 34 9.081 5.277 -0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.273 4.367 -0.880 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.803 5.849 -1.651 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.232 3.157 0.558 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.628 4.321 1.844 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.930 4.043 1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.151 3.924 -3.120 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.710 4.655 -2.668 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.172 3.150 -1.885 1.00 0.00 H new ATOM 523 N HIS A 35 6.470 7.937 -1.003 1.00 0.00 N ATOM 524 CA HIS A 35 6.329 8.944 -2.049 1.00 0.00 C ATOM 525 C HIS A 35 6.160 10.335 -1.444 1.00 0.00 C ATOM 526 O HIS A 35 5.044 10.844 -1.331 1.00 0.00 O ATOM 527 CB HIS A 35 5.134 8.616 -2.944 1.00 0.00 C ATOM 528 CG HIS A 35 5.170 7.228 -3.506 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.226 6.743 -4.248 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.272 6.218 -3.428 1.00 0.00 C ATOM 531 CE1 HIS A 35 5.976 5.496 -4.604 1.00 0.00 C ATOM 532 NE2 HIS A 35 4.796 5.153 -4.119 1.00 0.00 N ATOM 0 H HIS A 35 5.594 7.497 -0.721 1.00 0.00 H new ATOM 0 HA HIS A 35 7.237 8.937 -2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.216 8.743 -2.371 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.099 9.331 -3.766 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.069 7.266 -4.485 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.321 6.245 -2.917 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.626 4.864 -5.192 1.00 0.00 H new