USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 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 Single : A 12 THR OG1 : rot 180:sc= 0.0994 USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= -0.219 (180deg=-0.447) USER MOD Single : A 20 HIS :FLIP no HD1:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 23:sc= 0.351 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -79:sc= 0.00105 USER MOD Single : A 38 HIS : no HD1:sc= -2.06! C(o=-2.1!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -5.298 -22.846 0.178 1.00 0.00 N ATOM 138 CA GLY A 10 -4.700 -21.953 1.155 1.00 0.00 C ATOM 139 C GLY A 10 -3.483 -21.225 0.614 1.00 0.00 C ATOM 140 O GLY A 10 -3.155 -20.131 1.074 1.00 0.00 O ATOM 0 HA2 GLY A 10 -5.443 -21.222 1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.414 -22.525 2.037 1.00 0.00 H new ATOM 144 N ILE A 11 -2.820 -21.826 -0.368 1.00 0.00 N ATOM 145 CA ILE A 11 -1.642 -21.222 -0.973 1.00 0.00 C ATOM 146 C ILE A 11 -2.047 -20.253 -2.072 1.00 0.00 C ATOM 147 O ILE A 11 -1.444 -19.193 -2.236 1.00 0.00 O ATOM 148 CB ILE A 11 -0.700 -22.289 -1.562 1.00 0.00 C ATOM 149 CG1 ILE A 11 -0.452 -23.402 -0.543 1.00 0.00 C ATOM 150 CG2 ILE A 11 0.614 -21.655 -1.994 1.00 0.00 C ATOM 151 CD1 ILE A 11 0.133 -22.907 0.763 1.00 0.00 C ATOM 0 H ILE A 11 -3.079 -22.731 -0.761 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.112 -20.685 -0.186 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.175 -22.727 -2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.393 -23.914 -0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.224 -24.138 -0.978 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.269 -22.422 -2.408 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.420 -20.896 -2.752 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.096 -21.193 -1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.282 -23.750 1.438 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.090 -22.421 0.572 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.552 -22.193 1.221 1.00 0.00 H new ATOM 163 N THR A 12 -3.084 -20.620 -2.822 1.00 0.00 N ATOM 164 CA THR A 12 -3.575 -19.773 -3.902 1.00 0.00 C ATOM 165 C THR A 12 -4.106 -18.457 -3.345 1.00 0.00 C ATOM 166 O THR A 12 -3.682 -17.378 -3.760 1.00 0.00 O ATOM 167 CB THR A 12 -4.674 -20.491 -4.692 1.00 0.00 C ATOM 168 OG1 THR A 12 -5.030 -21.711 -4.068 1.00 0.00 O ATOM 169 CG2 THR A 12 -4.276 -20.804 -6.119 1.00 0.00 C ATOM 0 H THR A 12 -3.597 -21.493 -2.701 1.00 0.00 H new ATOM 0 HA THR A 12 -2.744 -19.561 -4.575 1.00 0.00 H new ATOM 0 HB THR A 12 -5.515 -19.798 -4.708 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.734 -22.151 -4.588 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.098 -21.312 -6.623 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.046 -19.877 -6.644 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.397 -21.449 -6.119 1.00 0.00 H new ATOM 177 N GLU A 13 -5.036 -18.555 -2.399 1.00 0.00 N ATOM 178 CA GLU A 13 -5.624 -17.375 -1.778 1.00 0.00 C ATOM 179 C GLU A 13 -4.625 -16.698 -0.846 1.00 0.00 C ATOM 180 O GLU A 13 -4.639 -15.478 -0.686 1.00 0.00 O ATOM 181 CB GLU A 13 -6.886 -17.756 -1.002 1.00 0.00 C ATOM 182 CG GLU A 13 -7.891 -16.623 -0.880 1.00 0.00 C ATOM 183 CD GLU A 13 -9.052 -16.969 0.033 1.00 0.00 C ATOM 184 OE1 GLU A 13 -8.902 -17.894 0.858 1.00 0.00 O ATOM 185 OE2 GLU A 13 -10.110 -16.315 -0.078 1.00 0.00 O ATOM 0 H GLU A 13 -5.398 -19.441 -2.046 1.00 0.00 H new ATOM 0 HA GLU A 13 -5.891 -16.673 -2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.364 -18.603 -1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.602 -18.088 -0.003 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.387 -15.734 -0.500 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.274 -16.374 -1.870 1.00 0.00 H new ATOM 192 N GLY A 14 -3.756 -17.498 -0.236 1.00 0.00 N ATOM 193 CA GLY A 14 -2.760 -16.957 0.669 1.00 0.00 C ATOM 194 C GLY A 14 -1.824 -15.987 -0.022 1.00 0.00 C ATOM 195 O GLY A 14 -1.796 -14.799 0.303 1.00 0.00 O ATOM 0 H GLY A 14 -3.724 -18.511 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.259 -16.451 1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.181 -17.774 1.099 1.00 0.00 H new ATOM 199 N GLU A 15 -1.062 -16.492 -0.986 1.00 0.00 N ATOM 200 CA GLU A 15 -0.128 -15.660 -1.732 1.00 0.00 C ATOM 201 C GLU A 15 -0.878 -14.580 -2.500 1.00 0.00 C ATOM 202 O GLU A 15 -0.459 -13.424 -2.538 1.00 0.00 O ATOM 203 CB GLU A 15 0.694 -16.516 -2.699 1.00 0.00 C ATOM 204 CG GLU A 15 1.311 -17.745 -2.050 1.00 0.00 C ATOM 205 CD GLU A 15 2.791 -17.573 -1.768 1.00 0.00 C ATOM 206 OE1 GLU A 15 3.559 -17.368 -2.731 1.00 0.00 O ATOM 207 OE2 GLU A 15 3.181 -17.644 -0.584 1.00 0.00 O ATOM 0 H GLU A 15 -1.073 -17.472 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 15 0.549 -15.182 -1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.055 -16.833 -3.524 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.488 -15.904 -3.128 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.789 -17.960 -1.117 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.167 -18.607 -2.701 1.00 0.00 H new ATOM 214 N ALA A 16 -1.999 -14.967 -3.102 1.00 0.00 N ATOM 215 CA ALA A 16 -2.820 -14.033 -3.859 1.00 0.00 C ATOM 216 C ALA A 16 -3.299 -12.893 -2.969 1.00 0.00 C ATOM 217 O ALA A 16 -3.390 -11.744 -3.404 1.00 0.00 O ATOM 218 CB ALA A 16 -4.007 -14.758 -4.476 1.00 0.00 C ATOM 0 H ALA A 16 -2.358 -15.921 -3.079 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.213 -13.610 -4.659 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.614 -14.049 -5.040 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.648 -15.540 -5.145 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.611 -15.205 -3.686 1.00 0.00 H new ATOM 224 N LYS A 17 -3.602 -13.221 -1.717 1.00 0.00 N ATOM 225 CA LYS A 17 -4.070 -12.232 -0.755 1.00 0.00 C ATOM 226 C LYS A 17 -2.952 -11.263 -0.388 1.00 0.00 C ATOM 227 O LYS A 17 -3.154 -10.049 -0.359 1.00 0.00 O ATOM 228 CB LYS A 17 -4.595 -12.924 0.503 1.00 0.00 C ATOM 229 CG LYS A 17 -5.116 -11.959 1.557 1.00 0.00 C ATOM 230 CD LYS A 17 -5.310 -12.650 2.897 1.00 0.00 C ATOM 231 CE LYS A 17 -6.763 -13.037 3.119 1.00 0.00 C ATOM 232 NZ LYS A 17 -7.330 -13.761 1.948 1.00 0.00 N ATOM 0 H LYS A 17 -3.531 -14.168 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.881 -11.667 -1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.395 -13.610 0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.796 -13.526 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.417 -11.131 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.063 -11.533 1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.684 -13.541 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.982 -11.989 3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.840 -13.665 4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.352 -12.140 3.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.252 -14.169 2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.453 -13.098 1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.682 -14.523 1.664 1.00 0.00 H new ATOM 246 N GLU A 18 -1.771 -11.807 -0.109 1.00 0.00 N ATOM 247 CA GLU A 18 -0.621 -10.987 0.255 1.00 0.00 C ATOM 248 C GLU A 18 -0.236 -10.056 -0.891 1.00 0.00 C ATOM 249 O GLU A 18 0.010 -8.866 -0.683 1.00 0.00 O ATOM 250 CB GLU A 18 0.568 -11.876 0.625 1.00 0.00 C ATOM 251 CG GLU A 18 0.609 -12.252 2.098 1.00 0.00 C ATOM 252 CD GLU A 18 1.566 -11.385 2.893 1.00 0.00 C ATOM 253 OE1 GLU A 18 2.601 -10.970 2.328 1.00 0.00 O ATOM 254 OE2 GLU A 18 1.282 -11.122 4.080 1.00 0.00 O ATOM 0 H GLU A 18 -1.586 -12.810 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.895 -10.381 1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.531 -12.786 0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.492 -11.360 0.364 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.392 -12.164 2.520 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.905 -13.297 2.195 1.00 0.00 H new ATOM 261 N PHE A 19 -0.188 -10.605 -2.101 1.00 0.00 N ATOM 262 CA PHE A 19 0.165 -9.826 -3.282 1.00 0.00 C ATOM 263 C PHE A 19 -0.826 -8.688 -3.492 1.00 0.00 C ATOM 264 O PHE A 19 -0.445 -7.517 -3.511 1.00 0.00 O ATOM 265 CB PHE A 19 0.199 -10.725 -4.519 1.00 0.00 C ATOM 266 CG PHE A 19 0.661 -10.019 -5.762 1.00 0.00 C ATOM 267 CD1 PHE A 19 2.009 -9.783 -5.979 1.00 0.00 C ATOM 268 CD2 PHE A 19 -0.252 -9.591 -6.713 1.00 0.00 C ATOM 269 CE1 PHE A 19 2.438 -9.134 -7.121 1.00 0.00 C ATOM 270 CE2 PHE A 19 0.172 -8.941 -7.856 1.00 0.00 C ATOM 271 CZ PHE A 19 1.518 -8.712 -8.061 1.00 0.00 C ATOM 0 H PHE A 19 -0.389 -11.587 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 19 1.156 -9.399 -3.126 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.858 -11.571 -4.325 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.798 -11.131 -4.691 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.733 -10.110 -5.247 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.306 -9.768 -6.559 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.492 -8.957 -7.278 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.550 -8.612 -8.589 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.851 -8.204 -8.954 1.00 0.00 H new ATOM 281 N HIS A 20 -2.100 -9.035 -3.642 1.00 0.00 N ATOM 282 CA HIS A 20 -3.142 -8.036 -3.844 1.00 0.00 C ATOM 283 C HIS A 20 -3.200 -7.083 -2.650 1.00 0.00 C ATOM 284 O HIS A 20 -3.504 -5.899 -2.800 1.00 0.00 O ATOM 285 CB HIS A 20 -4.499 -8.724 -4.073 1.00 0.00 C ATOM 286 CG HIS A 20 -5.539 -8.418 -3.035 1.00 0.00 C ATOM 287 ND1 HIS A 20 -5.739 -8.935 -1.799 1.00 0.00 N flip ATOM 288 CD2 HIS A 20 -6.531 -7.477 -3.219 1.00 0.00 C flip ATOM 289 CE1 HIS A 20 -6.834 -8.303 -1.266 1.00 0.00 C flip ATOM 290 NE2 HIS A 20 -7.294 -7.428 -2.141 1.00 0.00 N flip ATOM 0 H HIS A 20 -2.435 -9.998 -3.628 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.906 -7.449 -4.732 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -4.881 -8.427 -5.050 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.344 -9.802 -4.106 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.663 -6.875 -4.106 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -7.252 -8.491 -0.288 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.101 -6.818 -2.008 1.00 0.00 H new ATOM 299 N LYS A 21 -2.900 -7.613 -1.467 1.00 0.00 N ATOM 300 CA LYS A 21 -2.911 -6.816 -0.247 1.00 0.00 C ATOM 301 C LYS A 21 -1.940 -5.647 -0.361 1.00 0.00 C ATOM 302 O LYS A 21 -2.352 -4.505 -0.561 1.00 0.00 O ATOM 303 CB LYS A 21 -2.546 -7.683 0.960 1.00 0.00 C ATOM 304 CG LYS A 21 -3.751 -8.293 1.656 1.00 0.00 C ATOM 305 CD LYS A 21 -4.180 -7.466 2.858 1.00 0.00 C ATOM 306 CE LYS A 21 -5.678 -7.562 3.096 1.00 0.00 C ATOM 307 NZ LYS A 21 -6.009 -8.552 4.157 1.00 0.00 N ATOM 0 H LYS A 21 -2.646 -8.591 -1.329 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.917 -6.421 -0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.881 -8.483 0.635 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.990 -7.078 1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.579 -8.369 0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.512 -9.307 1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.647 -7.809 3.745 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.902 -6.424 2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.064 -6.583 3.380 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.176 -7.844 2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.040 -8.588 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.663 -9.492 3.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.555 -8.270 5.049 1.00 0.00 H new ATOM 321 N ILE A 22 -0.648 -5.937 -0.234 1.00 0.00 N ATOM 322 CA ILE A 22 0.377 -4.906 -0.325 1.00 0.00 C ATOM 323 C ILE A 22 0.247 -4.104 -1.617 1.00 0.00 C ATOM 324 O ILE A 22 0.676 -2.950 -1.684 1.00 0.00 O ATOM 325 CB ILE A 22 1.792 -5.512 -0.230 1.00 0.00 C ATOM 326 CG1 ILE A 22 2.782 -4.456 0.253 1.00 0.00 C ATOM 327 CG2 ILE A 22 2.234 -6.100 -1.566 1.00 0.00 C ATOM 328 CD1 ILE A 22 2.440 -3.910 1.619 1.00 0.00 C ATOM 0 H ILE A 22 -0.288 -6.877 -0.068 1.00 0.00 H new ATOM 0 HA ILE A 22 0.227 -4.234 0.520 1.00 0.00 H new ATOM 0 HB ILE A 22 1.767 -6.327 0.494 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.782 -4.889 0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.809 -3.636 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.235 -6.519 -1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.540 -6.886 -1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.243 -5.316 -2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.180 -3.164 1.908 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.452 -3.450 1.590 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.441 -4.722 2.346 1.00 0.00 H new ATOM 340 N PHE A 23 -0.359 -4.709 -2.635 1.00 0.00 N ATOM 341 CA PHE A 23 -0.550 -4.032 -3.906 1.00 0.00 C ATOM 342 C PHE A 23 -1.417 -2.805 -3.695 1.00 0.00 C ATOM 343 O PHE A 23 -0.962 -1.672 -3.843 1.00 0.00 O ATOM 344 CB PHE A 23 -1.200 -4.971 -4.924 1.00 0.00 C ATOM 345 CG PHE A 23 -1.363 -4.360 -6.286 1.00 0.00 C ATOM 346 CD1 PHE A 23 -0.253 -4.003 -7.036 1.00 0.00 C ATOM 347 CD2 PHE A 23 -2.624 -4.142 -6.817 1.00 0.00 C ATOM 348 CE1 PHE A 23 -0.399 -3.442 -8.291 1.00 0.00 C ATOM 349 CE2 PHE A 23 -2.776 -3.582 -8.071 1.00 0.00 C ATOM 350 CZ PHE A 23 -1.662 -3.231 -8.808 1.00 0.00 C ATOM 0 H PHE A 23 -0.723 -5.661 -2.602 1.00 0.00 H new ATOM 0 HA PHE A 23 0.421 -3.728 -4.297 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.596 -5.874 -5.010 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.178 -5.276 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.737 -4.165 -6.635 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.498 -4.413 -6.244 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.473 -3.169 -8.866 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.765 -3.419 -8.474 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.779 -2.792 -9.788 1.00 0.00 H new ATOM 360 N THR A 24 -2.666 -3.043 -3.320 1.00 0.00 N ATOM 361 CA THR A 24 -3.598 -1.964 -3.058 1.00 0.00 C ATOM 362 C THR A 24 -3.083 -1.077 -1.938 1.00 0.00 C ATOM 363 O THR A 24 -3.238 0.136 -1.979 1.00 0.00 O ATOM 364 CB THR A 24 -4.964 -2.527 -2.697 1.00 0.00 C ATOM 365 OG1 THR A 24 -4.837 -3.678 -1.881 1.00 0.00 O ATOM 366 CG2 THR A 24 -5.768 -2.908 -3.911 1.00 0.00 C ATOM 0 H THR A 24 -3.055 -3.977 -3.191 1.00 0.00 H new ATOM 0 HA THR A 24 -3.693 -1.361 -3.961 1.00 0.00 H new ATOM 0 HB THR A 24 -5.483 -1.732 -2.162 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.969 -3.663 -1.427 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.734 -3.304 -3.598 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.922 -2.029 -4.536 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.231 -3.668 -4.479 1.00 0.00 H new ATOM 374 N SER A 25 -2.459 -1.690 -0.938 1.00 0.00 N ATOM 375 CA SER A 25 -1.917 -0.942 0.187 1.00 0.00 C ATOM 376 C SER A 25 -1.054 0.213 -0.310 1.00 0.00 C ATOM 377 O SER A 25 -1.457 1.374 -0.245 1.00 0.00 O ATOM 378 CB SER A 25 -1.093 -1.863 1.092 1.00 0.00 C ATOM 379 OG SER A 25 -1.503 -1.750 2.444 1.00 0.00 O ATOM 0 H SER A 25 -2.317 -2.699 -0.885 1.00 0.00 H new ATOM 0 HA SER A 25 -2.748 -0.536 0.764 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.202 -2.896 0.761 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.036 -1.611 1.007 1.00 0.00 H new ATOM 0 HG SER A 25 -0.963 -2.349 3.001 1.00 0.00 H new ATOM 385 N SER A 26 0.130 -0.116 -0.813 1.00 0.00 N ATOM 386 CA SER A 26 1.047 0.895 -1.328 1.00 0.00 C ATOM 387 C SER A 26 0.396 1.730 -2.433 1.00 0.00 C ATOM 388 O SER A 26 0.740 2.896 -2.623 1.00 0.00 O ATOM 389 CB SER A 26 2.319 0.233 -1.859 1.00 0.00 C ATOM 390 OG SER A 26 2.096 -0.361 -3.126 1.00 0.00 O ATOM 0 H SER A 26 0.478 -1.073 -0.875 1.00 0.00 H new ATOM 0 HA SER A 26 1.302 1.562 -0.505 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.113 0.975 -1.937 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.659 -0.525 -1.154 1.00 0.00 H new ATOM 0 HG SER A 26 1.648 -1.224 -3.008 1.00 0.00 H new ATOM 396 N ILE A 27 -0.535 1.125 -3.167 1.00 0.00 N ATOM 397 CA ILE A 27 -1.219 1.813 -4.262 1.00 0.00 C ATOM 398 C ILE A 27 -2.067 2.983 -3.752 1.00 0.00 C ATOM 399 O ILE A 27 -1.797 4.140 -4.077 1.00 0.00 O ATOM 400 CB ILE A 27 -2.094 0.827 -5.080 1.00 0.00 C ATOM 401 CG1 ILE A 27 -1.321 0.323 -6.303 1.00 0.00 C ATOM 402 CG2 ILE A 27 -3.407 1.469 -5.522 1.00 0.00 C ATOM 403 CD1 ILE A 27 0.017 -0.302 -5.971 1.00 0.00 C ATOM 0 H ILE A 27 -0.834 0.160 -3.024 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.449 2.219 -4.918 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.336 -0.015 -4.431 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.932 -0.410 -6.830 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.161 1.156 -6.988 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.991 0.747 -6.092 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.973 1.782 -4.644 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.195 2.338 -6.146 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.502 -0.633 -6.889 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.648 0.433 -5.472 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.134 -1.157 -5.312 1.00 0.00 H new ATOM 415 N LEU A 28 -3.096 2.679 -2.967 1.00 0.00 N ATOM 416 CA LEU A 28 -3.980 3.711 -2.436 1.00 0.00 C ATOM 417 C LEU A 28 -3.202 4.723 -1.604 1.00 0.00 C ATOM 418 O LEU A 28 -3.524 5.908 -1.598 1.00 0.00 O ATOM 419 CB LEU A 28 -5.087 3.082 -1.589 1.00 0.00 C ATOM 420 CG LEU A 28 -4.600 2.107 -0.517 1.00 0.00 C ATOM 421 CD1 LEU A 28 -4.666 2.748 0.858 1.00 0.00 C ATOM 422 CD2 LEU A 28 -5.416 0.823 -0.553 1.00 0.00 C ATOM 0 H LEU A 28 -3.338 1.729 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.431 4.233 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.652 3.879 -1.105 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.777 2.558 -2.250 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.560 1.857 -0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.315 2.038 1.607 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.035 3.636 0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.695 3.030 1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.055 0.141 0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.466 1.054 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.312 0.353 -1.531 1.00 0.00 H new ATOM 434 N VAL A 29 -2.172 4.253 -0.910 1.00 0.00 N ATOM 435 CA VAL A 29 -1.345 5.093 -0.096 1.00 0.00 C ATOM 436 C VAL A 29 -0.529 6.040 -0.974 1.00 0.00 C ATOM 437 O VAL A 29 -0.419 7.225 -0.682 1.00 0.00 O ATOM 438 CB VAL A 29 -0.429 4.197 0.752 1.00 0.00 C ATOM 439 CG1 VAL A 29 1.032 4.502 0.518 1.00 0.00 C ATOM 440 CG2 VAL A 29 -0.799 4.306 2.212 1.00 0.00 C ATOM 0 H VAL A 29 -1.897 3.271 -0.906 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.961 5.705 0.563 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.581 3.164 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.644 3.846 1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.274 4.340 -0.532 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.233 5.541 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.143 3.666 2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.689 5.340 2.539 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.833 3.990 2.350 1.00 0.00 H new ATOM 450 N PHE A 30 0.022 5.500 -2.059 1.00 0.00 N ATOM 451 CA PHE A 30 0.813 6.288 -3.001 1.00 0.00 C ATOM 452 C PHE A 30 -0.047 7.382 -3.628 1.00 0.00 C ATOM 453 O PHE A 30 0.417 8.493 -3.897 1.00 0.00 O ATOM 454 CB PHE A 30 1.374 5.376 -4.094 1.00 0.00 C ATOM 455 CG PHE A 30 2.403 6.041 -4.963 1.00 0.00 C ATOM 456 CD1 PHE A 30 2.032 7.007 -5.885 1.00 0.00 C ATOM 457 CD2 PHE A 30 3.742 5.699 -4.859 1.00 0.00 C ATOM 458 CE1 PHE A 30 2.976 7.620 -6.686 1.00 0.00 C ATOM 459 CE2 PHE A 30 4.691 6.307 -5.658 1.00 0.00 C ATOM 460 CZ PHE A 30 4.308 7.270 -6.573 1.00 0.00 C ATOM 0 H PHE A 30 -0.066 4.515 -2.308 1.00 0.00 H new ATOM 0 HA PHE A 30 1.638 6.756 -2.464 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.818 4.496 -3.629 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.553 5.026 -4.720 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.992 7.284 -5.978 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.047 4.948 -4.145 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.673 8.372 -7.400 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.731 6.030 -5.568 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.048 7.748 -7.198 1.00 0.00 H new ATOM 470 N PHE A 31 -1.313 7.050 -3.834 1.00 0.00 N ATOM 471 CA PHE A 31 -2.283 7.975 -4.403 1.00 0.00 C ATOM 472 C PHE A 31 -3.005 8.712 -3.283 1.00 0.00 C ATOM 473 O PHE A 31 -3.633 9.747 -3.504 1.00 0.00 O ATOM 474 CB PHE A 31 -3.292 7.225 -5.275 1.00 0.00 C ATOM 475 CG PHE A 31 -3.823 8.043 -6.417 1.00 0.00 C ATOM 476 CD1 PHE A 31 -3.007 8.370 -7.488 1.00 0.00 C ATOM 477 CD2 PHE A 31 -5.136 8.484 -6.420 1.00 0.00 C ATOM 478 CE1 PHE A 31 -3.493 9.123 -8.542 1.00 0.00 C ATOM 479 CE2 PHE A 31 -5.627 9.236 -7.470 1.00 0.00 C ATOM 480 CZ PHE A 31 -4.804 9.557 -8.532 1.00 0.00 C ATOM 0 H PHE A 31 -1.697 6.132 -3.611 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.757 8.696 -5.029 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.820 6.326 -5.671 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.126 6.899 -4.653 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.981 8.034 -7.500 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.784 8.237 -5.592 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.848 9.371 -9.372 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.653 9.572 -7.460 1.00 0.00 H new ATOM 0 HZ PHE A 31 -5.185 10.146 -9.353 1.00 0.00 H new ATOM 490 N GLY A 32 -2.865 8.187 -2.069 1.00 0.00 N ATOM 491 CA GLY A 32 -3.457 8.813 -0.915 1.00 0.00 C ATOM 492 C GLY A 32 -2.634 10.018 -0.558 1.00 0.00 C ATOM 493 O GLY A 32 -3.150 11.091 -0.249 1.00 0.00 O ATOM 0 H GLY A 32 -2.346 7.332 -1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.486 9.105 -1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.490 8.114 -0.079 1.00 0.00 H new ATOM 497 N VAL A 33 -1.328 9.821 -0.666 1.00 0.00 N ATOM 498 CA VAL A 33 -0.356 10.862 -0.426 1.00 0.00 C ATOM 499 C VAL A 33 -0.347 11.825 -1.600 1.00 0.00 C ATOM 500 O VAL A 33 -0.634 13.000 -1.456 1.00 0.00 O ATOM 501 CB VAL A 33 1.060 10.291 -0.243 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.287 9.879 1.198 1.00 0.00 C ATOM 503 CG2 VAL A 33 1.326 9.131 -1.183 1.00 0.00 C ATOM 0 H VAL A 33 -0.916 8.925 -0.925 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.640 11.375 0.493 1.00 0.00 H new ATOM 0 HB VAL A 33 1.767 11.081 -0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.294 9.477 1.307 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.170 10.747 1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.560 9.116 1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.337 8.756 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.608 8.334 -0.989 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.224 9.468 -2.215 1.00 0.00 H new ATOM 513 N ALA A 34 -0.041 11.315 -2.783 1.00 0.00 N ATOM 514 CA ALA A 34 -0.030 12.154 -3.973 1.00 0.00 C ATOM 515 C ALA A 34 -1.261 13.055 -3.973 1.00 0.00 C ATOM 516 O ALA A 34 -1.169 14.259 -4.208 1.00 0.00 O ATOM 517 CB ALA A 34 0.003 11.289 -5.225 1.00 0.00 C ATOM 0 H ALA A 34 0.200 10.337 -2.945 1.00 0.00 H new ATOM 0 HA ALA A 34 0.864 12.778 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.011 11.928 -6.108 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.900 10.670 -5.216 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.879 10.649 -5.248 1.00 0.00 H new ATOM 523 N ALA A 35 -2.407 12.458 -3.663 1.00 0.00 N ATOM 524 CA ALA A 35 -3.663 13.189 -3.589 1.00 0.00 C ATOM 525 C ALA A 35 -3.637 14.218 -2.459 1.00 0.00 C ATOM 526 O ALA A 35 -3.562 15.422 -2.703 1.00 0.00 O ATOM 527 CB ALA A 35 -4.817 12.217 -3.395 1.00 0.00 C ATOM 0 H ALA A 35 -2.490 11.462 -3.458 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.803 13.727 -4.527 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.754 12.771 -3.340 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.854 11.524 -4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.671 11.659 -2.470 1.00 0.00 H new ATOM 533 N PHE A 36 -3.702 13.732 -1.220 1.00 0.00 N ATOM 534 CA PHE A 36 -3.690 14.605 -0.047 1.00 0.00 C ATOM 535 C PHE A 36 -2.364 15.352 0.077 1.00 0.00 C ATOM 536 O PHE A 36 -2.339 16.580 0.151 1.00 0.00 O ATOM 537 CB PHE A 36 -3.947 13.791 1.223 1.00 0.00 C ATOM 538 CG PHE A 36 -5.398 13.710 1.600 1.00 0.00 C ATOM 539 CD1 PHE A 36 -6.338 13.242 0.695 1.00 0.00 C ATOM 540 CD2 PHE A 36 -5.824 14.099 2.860 1.00 0.00 C ATOM 541 CE1 PHE A 36 -7.674 13.165 1.038 1.00 0.00 C ATOM 542 CE2 PHE A 36 -7.158 14.025 3.210 1.00 0.00 C ATOM 543 CZ PHE A 36 -8.085 13.557 2.297 1.00 0.00 C ATOM 0 H PHE A 36 -3.764 12.737 -1.003 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.485 15.340 -0.172 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.560 12.782 1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.390 14.235 2.048 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.022 12.934 -0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.104 14.465 3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.396 12.799 0.323 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.477 14.332 4.195 1.00 0.00 H new ATOM 0 HZ PHE A 36 -9.129 13.498 2.568 1.00 0.00 H new ATOM 553 N ALA A 37 -1.264 14.603 0.099 1.00 0.00 N ATOM 554 CA ALA A 37 0.069 15.190 0.215 1.00 0.00 C ATOM 555 C ALA A 37 0.249 16.380 -0.732 1.00 0.00 C ATOM 556 O ALA A 37 0.723 17.438 -0.315 1.00 0.00 O ATOM 557 CB ALA A 37 1.132 14.133 -0.060 1.00 0.00 C ATOM 0 H ALA A 37 -1.270 13.585 0.038 1.00 0.00 H new ATOM 0 HA ALA A 37 0.182 15.559 1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.122 14.581 0.029 1.00 0.00 H new ATOM 0 HB2 ALA A 37 1.034 13.322 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.001 13.739 -1.068 1.00 0.00 H new ATOM 563 N HIS A 38 -0.132 16.216 -2.000 1.00 0.00 N ATOM 564 CA HIS A 38 0.004 17.307 -2.963 1.00 0.00 C ATOM 565 C HIS A 38 -0.998 18.418 -2.665 1.00 0.00 C ATOM 566 O HIS A 38 -0.714 19.597 -2.875 1.00 0.00 O ATOM 567 CB HIS A 38 -0.188 16.807 -4.396 1.00 0.00 C ATOM 568 CG HIS A 38 0.877 15.854 -4.845 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.742 15.041 -5.951 1.00 0.00 N ATOM 570 CD2 HIS A 38 2.101 15.588 -4.331 1.00 0.00 C ATOM 571 CE1 HIS A 38 1.836 14.315 -6.097 1.00 0.00 C ATOM 572 NE2 HIS A 38 2.677 14.628 -5.128 1.00 0.00 N ATOM 0 H HIS A 38 -0.529 15.356 -2.378 1.00 0.00 H new ATOM 0 HA HIS A 38 1.014 17.705 -2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.159 16.318 -4.474 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.207 17.662 -5.071 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.542 16.045 -3.458 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.013 13.589 -6.877 1.00 0.00 H new ATOM 0 HE2 HIS A 38 3.603 14.223 -4.993 1.00 0.00 H new ATOM 581 N LEU A 39 -2.170 18.034 -2.167 1.00 0.00 N ATOM 582 CA LEU A 39 -3.209 19.001 -1.834 1.00 0.00 C ATOM 583 C LEU A 39 -2.794 19.849 -0.635 1.00 0.00 C ATOM 584 O LEU A 39 -3.208 21.000 -0.502 1.00 0.00 O ATOM 585 CB LEU A 39 -4.527 18.283 -1.533 1.00 0.00 C ATOM 586 CG LEU A 39 -5.774 18.957 -2.105 1.00 0.00 C ATOM 587 CD1 LEU A 39 -5.801 18.831 -3.620 1.00 0.00 C ATOM 588 CD2 LEU A 39 -7.031 18.354 -1.495 1.00 0.00 C ATOM 0 H LEU A 39 -2.423 17.063 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.350 19.658 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.468 17.268 -1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.640 18.201 -0.452 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.742 20.016 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.696 19.317 -4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.916 19.309 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.810 17.777 -3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.910 18.845 -1.913 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.069 17.288 -1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.015 18.496 -0.414 1.00 0.00 H new ATOM 600 N LEU A 40 -1.971 19.271 0.236 1.00 0.00 N ATOM 601 CA LEU A 40 -1.499 19.971 1.424 1.00 0.00 C ATOM 602 C LEU A 40 -0.339 20.901 1.085 1.00 0.00 C ATOM 603 O LEU A 40 -0.305 22.052 1.522 1.00 0.00 O ATOM 604 CB LEU A 40 -1.067 18.968 2.495 1.00 0.00 C ATOM 605 CG LEU A 40 -2.190 18.468 3.406 1.00 0.00 C ATOM 606 CD1 LEU A 40 -3.140 17.566 2.635 1.00 0.00 C ATOM 607 CD2 LEU A 40 -1.613 17.736 4.609 1.00 0.00 C ATOM 0 H LEU A 40 -1.618 18.319 0.140 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.322 20.573 1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.609 18.109 2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.297 19.429 3.113 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.753 19.330 3.766 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.932 17.220 3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.578 18.122 1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.592 16.708 2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.425 17.387 5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.027 16.883 4.269 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.973 18.413 5.175 1.00 0.00 H new ATOM 619 N VAL A 41 0.610 20.398 0.302 1.00 0.00 N ATOM 620 CA VAL A 41 1.770 21.191 -0.092 1.00 0.00 C ATOM 621 C VAL A 41 1.365 22.325 -1.030 1.00 0.00 C ATOM 622 O VAL A 41 2.005 23.376 -1.060 1.00 0.00 O ATOM 623 CB VAL A 41 2.839 20.323 -0.782 1.00 0.00 C ATOM 624 CG1 VAL A 41 3.370 19.267 0.175 1.00 0.00 C ATOM 625 CG2 VAL A 41 2.276 19.679 -2.040 1.00 0.00 C ATOM 0 H VAL A 41 0.599 19.449 -0.071 1.00 0.00 H new ATOM 0 HA VAL A 41 2.192 21.610 0.821 1.00 0.00 H new ATOM 0 HB VAL A 41 3.669 20.967 -1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.124 18.664 -0.331 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.816 19.753 1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.551 18.626 0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.046 19.070 -2.513 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.426 19.049 -1.777 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.952 20.456 -2.732 1.00 0.00 H new