USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 110:sc= 0.98 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.719 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.48 K(o=-6.2,f=-9.1!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.47! C(o=-6.2!,f=-5.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0757 K(o=-0.076,f=-0.77) 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= -0.0593 USER MOD Single : A 24 HIS : no HD1:sc= -0.0935 X(o=-0.094,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-3.1!) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0529 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.879 -3.696 -0.377 1.00 0.00 N ATOM 149 CA PHE A 13 -6.945 -2.584 -0.243 1.00 0.00 C ATOM 150 C PHE A 13 -5.666 -3.030 0.459 1.00 0.00 C ATOM 151 O PHE A 13 -5.695 -3.461 1.613 1.00 0.00 O ATOM 152 CB PHE A 13 -7.594 -1.436 0.533 1.00 0.00 C ATOM 153 CG PHE A 13 -8.900 -0.981 -0.051 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.927 -0.171 -1.175 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.102 -1.363 0.524 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.128 0.250 -1.714 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.306 -0.945 -0.011 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.319 -0.138 -1.132 1.00 0.00 C ATOM 0 HA PHE A 13 -6.687 -2.236 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.756 -1.751 1.564 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.905 -0.592 0.562 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.999 0.135 -1.635 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.098 -1.995 1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.135 0.882 -2.590 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.236 -1.249 0.447 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.259 0.189 -1.553 1.00 0.00 H new ATOM 168 N LYS A 14 -4.544 -2.924 -0.244 1.00 0.00 N ATOM 169 CA LYS A 14 -3.253 -3.314 0.311 1.00 0.00 C ATOM 170 C LYS A 14 -2.235 -2.188 0.164 1.00 0.00 C ATOM 171 O LYS A 14 -2.030 -1.661 -0.930 1.00 0.00 O ATOM 172 CB LYS A 14 -2.737 -4.577 -0.384 1.00 0.00 C ATOM 173 CG LYS A 14 -1.387 -5.045 0.129 1.00 0.00 C ATOM 174 CD LYS A 14 -0.593 -5.754 -0.956 1.00 0.00 C ATOM 175 CE LYS A 14 0.492 -6.640 -0.363 1.00 0.00 C ATOM 176 NZ LYS A 14 0.970 -7.659 -1.339 1.00 0.00 N ATOM 0 H LYS A 14 -4.502 -2.571 -1.200 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.389 -3.520 1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.464 -5.378 -0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.664 -4.388 -1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.820 -4.190 0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.531 -5.718 0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.266 -6.358 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.140 -5.016 -1.618 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.331 -6.022 -0.043 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.107 -7.140 0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.709 -8.243 -0.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.175 -8.265 -1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.361 -7.181 -2.176 1.00 0.00 H new ATOM 190 N CYS A 15 -1.597 -1.825 1.272 1.00 0.00 N ATOM 191 CA CYS A 15 -0.599 -0.763 1.267 1.00 0.00 C ATOM 192 C CYS A 15 0.640 -1.184 0.481 1.00 0.00 C ATOM 193 O CYS A 15 1.195 -2.258 0.708 1.00 0.00 O ATOM 194 CB CYS A 15 -0.208 -0.395 2.699 1.00 0.00 C ATOM 195 SG CYS A 15 0.965 0.993 2.817 1.00 0.00 S ATOM 0 H CYS A 15 -1.754 -2.251 2.185 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.036 0.110 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.110 -0.143 3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.231 -1.269 3.180 1.00 0.00 H new ATOM 0 HG CYS A 15 0.360 2.032 3.312 1.00 0.00 H new ATOM 200 N ASN A 16 1.066 -0.329 -0.443 1.00 0.00 N ATOM 201 CA ASN A 16 2.239 -0.612 -1.262 1.00 0.00 C ATOM 202 C ASN A 16 3.506 -0.079 -0.601 1.00 0.00 C ATOM 203 O ASN A 16 4.618 -0.401 -1.019 1.00 0.00 O ATOM 204 CB ASN A 16 2.077 0.007 -2.652 1.00 0.00 C ATOM 205 CG ASN A 16 1.350 -0.914 -3.614 1.00 0.00 C ATOM 206 OD1 ASN A 16 1.584 -2.122 -3.630 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.463 -0.344 -4.422 1.00 0.00 N ATOM 0 H ASN A 16 0.617 0.565 -0.643 1.00 0.00 H new ATOM 0 HA ASN A 16 2.330 -1.694 -1.361 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.529 0.945 -2.567 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.060 0.248 -3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.057 -0.912 -5.091 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.302 0.662 -4.374 1.00 0.00 H new ATOM 214 N GLU A 17 3.329 0.736 0.434 1.00 0.00 N ATOM 215 CA GLU A 17 4.459 1.314 1.153 1.00 0.00 C ATOM 216 C GLU A 17 5.079 0.292 2.102 1.00 0.00 C ATOM 217 O GLU A 17 6.290 0.291 2.325 1.00 0.00 O ATOM 218 CB GLU A 17 4.015 2.551 1.936 1.00 0.00 C ATOM 219 CG GLU A 17 3.106 3.477 1.147 1.00 0.00 C ATOM 220 CD GLU A 17 2.896 4.813 1.834 1.00 0.00 C ATOM 221 OE1 GLU A 17 3.867 5.593 1.922 1.00 0.00 O ATOM 222 OE2 GLU A 17 1.761 5.078 2.283 1.00 0.00 O ATOM 0 H GLU A 17 2.415 1.011 0.793 1.00 0.00 H new ATOM 0 HA GLU A 17 5.211 1.608 0.421 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.497 2.232 2.840 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.898 3.106 2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.534 3.644 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.141 2.993 0.999 1.00 0.00 H new ATOM 229 N CYS A 18 4.240 -0.575 2.658 1.00 0.00 N ATOM 230 CA CYS A 18 4.704 -1.601 3.584 1.00 0.00 C ATOM 231 C CYS A 18 4.201 -2.980 3.164 1.00 0.00 C ATOM 232 O CYS A 18 4.944 -3.959 3.196 1.00 0.00 O ATOM 233 CB CYS A 18 4.233 -1.286 5.005 1.00 0.00 C ATOM 234 SG CYS A 18 2.422 -1.223 5.192 1.00 0.00 S ATOM 0 H CYS A 18 3.235 -0.588 2.483 1.00 0.00 H new ATOM 0 HA CYS A 18 5.794 -1.608 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.631 -2.040 5.684 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.653 -0.328 5.311 1.00 0.00 H new ATOM 0 HG CYS A 18 1.923 -0.406 4.313 1.00 0.00 H new ATOM 239 N GLY A 19 2.933 -3.046 2.770 1.00 0.00 N ATOM 240 CA GLY A 19 2.352 -4.308 2.350 1.00 0.00 C ATOM 241 C GLY A 19 1.186 -4.729 3.222 1.00 0.00 C ATOM 242 O GLY A 19 0.805 -5.900 3.239 1.00 0.00 O ATOM 0 H GLY A 19 2.298 -2.249 2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.017 -4.224 1.316 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.118 -5.083 2.374 1.00 0.00 H new ATOM 246 N LYS A 20 0.619 -3.774 3.950 1.00 0.00 N ATOM 247 CA LYS A 20 -0.511 -4.050 4.830 1.00 0.00 C ATOM 248 C LYS A 20 -1.802 -4.188 4.030 1.00 0.00 C ATOM 249 O LYS A 20 -1.789 -4.162 2.799 1.00 0.00 O ATOM 250 CB LYS A 20 -0.658 -2.938 5.870 1.00 0.00 C ATOM 251 CG LYS A 20 0.118 -3.195 7.150 1.00 0.00 C ATOM 252 CD LYS A 20 -0.579 -2.588 8.356 1.00 0.00 C ATOM 253 CE LYS A 20 -1.535 -3.578 9.004 1.00 0.00 C ATOM 254 NZ LYS A 20 -2.420 -2.920 10.005 1.00 0.00 N ATOM 0 H LYS A 20 0.924 -2.801 3.948 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.319 -4.993 5.342 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.321 -1.997 5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.714 -2.817 6.113 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.233 -4.269 7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.120 -2.777 7.059 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.165 -2.269 9.085 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.128 -1.697 8.050 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.145 -4.050 8.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.964 -4.370 9.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.056 -3.628 10.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.839 -2.491 10.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.983 -2.181 9.538 1.00 0.00 H new ATOM 268 N THR A 21 -2.919 -4.332 4.738 1.00 0.00 N ATOM 269 CA THR A 21 -4.219 -4.473 4.094 1.00 0.00 C ATOM 270 C THR A 21 -5.324 -3.862 4.948 1.00 0.00 C ATOM 271 O THR A 21 -5.206 -3.785 6.171 1.00 0.00 O ATOM 272 CB THR A 21 -4.554 -5.952 3.822 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.368 -6.723 5.013 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.679 -6.508 2.709 1.00 0.00 C ATOM 0 H THR A 21 -2.949 -4.354 5.757 1.00 0.00 H new ATOM 0 HA THR A 21 -4.161 -3.941 3.144 1.00 0.00 H new ATOM 0 HB THR A 21 -5.596 -6.015 3.509 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.585 -7.662 4.832 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.933 -7.553 2.534 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.845 -5.937 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.631 -6.433 2.998 1.00 0.00 H new ATOM 282 N PHE A 22 -6.398 -3.430 4.296 1.00 0.00 N ATOM 283 CA PHE A 22 -7.526 -2.826 4.997 1.00 0.00 C ATOM 284 C PHE A 22 -8.832 -3.091 4.255 1.00 0.00 C ATOM 285 O PHE A 22 -8.921 -2.897 3.043 1.00 0.00 O ATOM 286 CB PHE A 22 -7.310 -1.319 5.150 1.00 0.00 C ATOM 287 CG PHE A 22 -5.896 -0.948 5.494 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.889 -1.049 4.548 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.573 -0.498 6.764 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.587 -0.709 4.863 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.273 -0.156 7.085 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.279 -0.261 6.133 1.00 0.00 C ATOM 0 H PHE A 22 -6.512 -3.487 3.284 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.592 -3.279 5.986 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.591 -0.824 4.221 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.975 -0.942 5.927 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.124 -1.397 3.553 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.347 -0.413 7.513 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.811 -0.793 4.117 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.035 0.193 8.079 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.262 0.007 6.381 1.00 0.00 H new ATOM 302 N SER A 23 -9.845 -3.537 4.992 1.00 0.00 N ATOM 303 CA SER A 23 -11.146 -3.834 4.405 1.00 0.00 C ATOM 304 C SER A 23 -11.637 -2.666 3.555 1.00 0.00 C ATOM 305 O SER A 23 -11.977 -2.835 2.383 1.00 0.00 O ATOM 306 CB SER A 23 -12.165 -4.145 5.502 1.00 0.00 C ATOM 307 OG SER A 23 -12.216 -3.104 6.462 1.00 0.00 O ATOM 0 H SER A 23 -9.789 -3.700 5.997 1.00 0.00 H new ATOM 0 HA SER A 23 -11.037 -4.708 3.763 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.151 -4.283 5.058 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.902 -5.083 5.992 1.00 0.00 H new ATOM 0 HG SER A 23 -12.876 -3.327 7.151 1.00 0.00 H new ATOM 313 N HIS A 24 -11.671 -1.479 4.154 1.00 0.00 N ATOM 314 CA HIS A 24 -12.120 -0.282 3.453 1.00 0.00 C ATOM 315 C HIS A 24 -10.931 0.562 3.002 1.00 0.00 C ATOM 316 O HIS A 24 -9.857 0.506 3.599 1.00 0.00 O ATOM 317 CB HIS A 24 -13.037 0.548 4.352 1.00 0.00 C ATOM 318 CG HIS A 24 -14.483 0.176 4.239 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.285 -0.072 5.334 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.273 0.012 3.152 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.504 -0.375 4.925 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.524 -0.330 3.605 1.00 0.00 N ATOM 0 H HIS A 24 -11.393 -1.321 5.123 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.676 -0.596 2.570 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.720 0.430 5.388 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.921 1.602 4.101 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.975 0.128 2.120 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.342 -0.618 5.562 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.336 -0.519 3.018 1.00 0.00 H new ATOM 330 N SER A 25 -11.132 1.341 1.944 1.00 0.00 N ATOM 331 CA SER A 25 -10.075 2.192 1.410 1.00 0.00 C ATOM 332 C SER A 25 -9.675 3.261 2.423 1.00 0.00 C ATOM 333 O SER A 25 -8.505 3.380 2.786 1.00 0.00 O ATOM 334 CB SER A 25 -10.533 2.853 0.108 1.00 0.00 C ATOM 335 OG SER A 25 -9.440 3.440 -0.577 1.00 0.00 O ATOM 0 H SER A 25 -12.017 1.400 1.440 1.00 0.00 H new ATOM 0 HA SER A 25 -9.206 1.566 1.206 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.011 2.111 -0.532 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.281 3.615 0.327 1.00 0.00 H new ATOM 0 HG SER A 25 -9.758 3.854 -1.406 1.00 0.00 H new ATOM 341 N ALA A 26 -10.656 4.035 2.875 1.00 0.00 N ATOM 342 CA ALA A 26 -10.408 5.093 3.847 1.00 0.00 C ATOM 343 C ALA A 26 -9.302 4.696 4.820 1.00 0.00 C ATOM 344 O ALA A 26 -8.474 5.522 5.205 1.00 0.00 O ATOM 345 CB ALA A 26 -11.685 5.424 4.604 1.00 0.00 C ATOM 0 H ALA A 26 -11.630 3.949 2.584 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.079 5.980 3.306 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.485 6.215 5.326 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.448 5.758 3.901 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.038 4.536 5.128 1.00 0.00 H new ATOM 351 N HIS A 27 -9.296 3.426 5.215 1.00 0.00 N ATOM 352 CA HIS A 27 -8.291 2.920 6.143 1.00 0.00 C ATOM 353 C HIS A 27 -6.902 2.953 5.513 1.00 0.00 C ATOM 354 O HIS A 27 -5.944 3.432 6.121 1.00 0.00 O ATOM 355 CB HIS A 27 -8.635 1.493 6.572 1.00 0.00 C ATOM 356 CG HIS A 27 -9.909 1.393 7.353 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.965 0.593 6.972 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.293 1.998 8.501 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.944 0.710 7.851 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.562 1.557 8.789 1.00 0.00 N ATOM 0 H HIS A 27 -9.975 2.730 4.907 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.287 3.565 7.022 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.712 0.864 5.685 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.817 1.096 7.174 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.710 2.697 9.082 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.895 0.200 7.809 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.118 1.838 9.596 1.00 0.00 H new ATOM 368 N LEU A 28 -6.800 2.442 4.291 1.00 0.00 N ATOM 369 CA LEU A 28 -5.528 2.412 3.578 1.00 0.00 C ATOM 370 C LEU A 28 -4.965 3.820 3.411 1.00 0.00 C ATOM 371 O LEU A 28 -3.849 4.108 3.844 1.00 0.00 O ATOM 372 CB LEU A 28 -5.704 1.755 2.208 1.00 0.00 C ATOM 373 CG LEU A 28 -4.565 1.966 1.210 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.247 1.481 1.794 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.864 1.254 -0.101 1.00 0.00 C ATOM 0 H LEU A 28 -7.583 2.043 3.773 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.823 1.826 4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.837 0.683 2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.625 2.132 1.763 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.479 3.034 1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.448 1.639 1.070 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.026 2.037 2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.321 0.419 2.026 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.042 1.416 -0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.979 0.186 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.785 1.650 -0.528 1.00 0.00 H new ATOM 387 N SER A 29 -5.745 4.693 2.782 1.00 0.00 N ATOM 388 CA SER A 29 -5.323 6.070 2.556 1.00 0.00 C ATOM 389 C SER A 29 -4.891 6.728 3.863 1.00 0.00 C ATOM 390 O SER A 29 -3.895 7.449 3.910 1.00 0.00 O ATOM 391 CB SER A 29 -6.457 6.875 1.918 1.00 0.00 C ATOM 392 OG SER A 29 -7.469 7.170 2.865 1.00 0.00 O ATOM 0 H SER A 29 -6.672 4.471 2.420 1.00 0.00 H new ATOM 0 HA SER A 29 -4.470 6.055 1.877 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.061 7.802 1.504 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.884 6.312 1.088 1.00 0.00 H new ATOM 0 HG SER A 29 -8.181 7.686 2.433 1.00 0.00 H new ATOM 398 N LYS A 30 -5.649 6.473 4.925 1.00 0.00 N ATOM 399 CA LYS A 30 -5.347 7.037 6.235 1.00 0.00 C ATOM 400 C LYS A 30 -4.045 6.465 6.786 1.00 0.00 C ATOM 401 O LYS A 30 -3.265 7.173 7.425 1.00 0.00 O ATOM 402 CB LYS A 30 -6.492 6.758 7.210 1.00 0.00 C ATOM 403 CG LYS A 30 -6.573 7.752 8.355 1.00 0.00 C ATOM 404 CD LYS A 30 -8.000 7.923 8.847 1.00 0.00 C ATOM 405 CE LYS A 30 -8.172 9.222 9.619 1.00 0.00 C ATOM 406 NZ LYS A 30 -7.776 9.075 11.047 1.00 0.00 N ATOM 0 H LYS A 30 -6.478 5.879 4.903 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.231 8.115 6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.435 6.770 6.663 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.373 5.755 7.619 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.942 7.413 9.177 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.182 8.716 8.029 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.683 7.910 7.997 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.269 7.081 9.485 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.571 10.003 9.154 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.212 9.544 9.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.908 9.982 11.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.367 8.347 11.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.777 8.793 11.103 1.00 0.00 H new ATOM 420 N HIS A 31 -3.815 5.180 6.535 1.00 0.00 N ATOM 421 CA HIS A 31 -2.605 4.514 7.005 1.00 0.00 C ATOM 422 C HIS A 31 -1.407 4.888 6.137 1.00 0.00 C ATOM 423 O HIS A 31 -0.260 4.641 6.509 1.00 0.00 O ATOM 424 CB HIS A 31 -2.799 2.997 7.001 1.00 0.00 C ATOM 425 CG HIS A 31 -1.517 2.230 6.889 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.780 1.832 7.984 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.843 1.787 5.802 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.293 1.178 7.576 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.278 1.136 6.256 1.00 0.00 N ATOM 0 H HIS A 31 -4.450 4.579 6.009 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.410 4.845 8.025 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.311 2.702 7.917 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.450 2.724 6.170 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.133 1.921 4.770 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.053 0.751 8.213 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.984 0.692 5.669 1.00 0.00 H new ATOM 437 N GLN A 32 -1.682 5.484 4.981 1.00 0.00 N ATOM 438 CA GLN A 32 -0.626 5.890 4.062 1.00 0.00 C ATOM 439 C GLN A 32 0.029 7.187 4.524 1.00 0.00 C ATOM 440 O GLN A 32 1.222 7.404 4.306 1.00 0.00 O ATOM 441 CB GLN A 32 -1.189 6.064 2.650 1.00 0.00 C ATOM 442 CG GLN A 32 -1.445 4.749 1.931 1.00 0.00 C ATOM 443 CD GLN A 32 -1.322 4.875 0.425 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.781 5.852 -0.168 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.701 3.884 -0.203 1.00 0.00 N ATOM 0 H GLN A 32 -2.626 5.696 4.659 1.00 0.00 H new ATOM 0 HA GLN A 32 0.131 5.106 4.050 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.122 6.625 2.706 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.493 6.661 2.061 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.738 4.000 2.288 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.443 4.390 2.182 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.336 3.093 0.328 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.589 3.913 -1.216 1.00 0.00 H new ATOM 454 N LEU A 33 -0.757 8.046 5.162 1.00 0.00 N ATOM 455 CA LEU A 33 -0.253 9.324 5.656 1.00 0.00 C ATOM 456 C LEU A 33 0.862 9.112 6.674 1.00 0.00 C ATOM 457 O LEU A 33 1.703 9.988 6.879 1.00 0.00 O ATOM 458 CB LEU A 33 -1.388 10.133 6.286 1.00 0.00 C ATOM 459 CG LEU A 33 -2.583 10.432 5.379 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.800 10.812 6.208 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.240 11.539 4.393 1.00 0.00 C ATOM 0 H LEU A 33 -1.746 7.882 5.350 1.00 0.00 H new ATOM 0 HA LEU A 33 0.153 9.878 4.810 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.748 9.594 7.162 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.980 11.080 6.639 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.821 9.531 4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.640 11.021 5.546 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.059 9.988 6.873 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.575 11.699 6.800 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.102 11.739 3.756 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.976 12.444 4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.397 11.228 3.776 1.00 0.00 H new ATOM 473 N ILE A 34 0.864 7.944 7.308 1.00 0.00 N ATOM 474 CA ILE A 34 1.878 7.617 8.302 1.00 0.00 C ATOM 475 C ILE A 34 3.252 7.468 7.658 1.00 0.00 C ATOM 476 O ILE A 34 4.270 7.830 8.249 1.00 0.00 O ATOM 477 CB ILE A 34 1.532 6.318 9.053 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.060 5.103 8.286 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.029 6.209 9.258 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.582 3.781 8.844 1.00 0.00 C ATOM 0 H ILE A 34 0.175 7.209 7.151 1.00 0.00 H new ATOM 0 HA ILE A 34 1.900 8.443 9.013 1.00 0.00 H new ATOM 0 HB ILE A 34 2.012 6.343 10.031 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.752 5.180 7.243 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.150 5.121 8.299 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.200 5.286 9.790 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.321 7.060 9.842 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.471 6.203 8.289 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.995 2.965 8.251 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.912 3.682 9.878 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.493 3.742 8.806 1.00 0.00 H new ATOM 492 N HIS A 35 3.274 6.934 6.441 1.00 0.00 N ATOM 493 CA HIS A 35 4.523 6.739 5.714 1.00 0.00 C ATOM 494 C HIS A 35 5.117 8.077 5.285 1.00 0.00 C ATOM 495 O HIS A 35 6.336 8.239 5.236 1.00 0.00 O ATOM 496 CB HIS A 35 4.292 5.854 4.488 1.00 0.00 C ATOM 497 CG HIS A 35 4.156 4.399 4.817 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.215 3.619 5.230 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.077 3.583 4.792 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.793 2.385 5.444 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.499 2.337 5.186 1.00 0.00 N ATOM 0 H HIS A 35 2.441 6.629 5.938 1.00 0.00 H new ATOM 0 HA HIS A 35 5.229 6.245 6.381 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.391 6.188 3.974 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.122 5.985 3.794 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.071 3.860 4.514 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.403 1.557 5.774 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.909 1.509 5.266 1.00 0.00 H new