USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 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 Set 1.1: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 25 SER OG : rot 73:sc= 1.11 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -1.7 X(o=-1.7,f=-1.2) USER MOD Single : A 24 THR OG1 : rot -88:sc= 1.14 USER MOD Single : A 26 SER OG : rot -46:sc= 0.529 USER MOD Single : A 38 HIS : no HD1:sc= -3.77 X(o=-3.8,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -2.168 -22.412 0.746 1.00 0.00 N ATOM 138 CA GLY A 10 -1.314 -21.360 1.253 1.00 0.00 C ATOM 139 C GLY A 10 -0.625 -20.606 0.132 1.00 0.00 C ATOM 140 O GLY A 10 -0.208 -19.462 0.308 1.00 0.00 O ATOM 0 HA2 GLY A 10 -1.907 -20.665 1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.564 -21.789 1.917 1.00 0.00 H new ATOM 144 N ILE A 11 -0.514 -21.249 -1.032 1.00 0.00 N ATOM 145 CA ILE A 11 0.118 -20.627 -2.187 1.00 0.00 C ATOM 146 C ILE A 11 -0.829 -19.633 -2.845 1.00 0.00 C ATOM 147 O ILE A 11 -0.476 -18.476 -3.070 1.00 0.00 O ATOM 148 CB ILE A 11 0.547 -21.678 -3.228 1.00 0.00 C ATOM 149 CG1 ILE A 11 1.345 -22.799 -2.558 1.00 0.00 C ATOM 150 CG2 ILE A 11 1.365 -21.026 -4.333 1.00 0.00 C ATOM 151 CD1 ILE A 11 1.636 -23.965 -3.477 1.00 0.00 C ATOM 0 H ILE A 11 -0.854 -22.197 -1.195 1.00 0.00 H new ATOM 0 HA ILE A 11 1.005 -20.106 -1.828 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.349 -22.112 -3.673 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.287 -22.393 -2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.792 -23.159 -1.691 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.661 -21.782 -5.061 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.765 -20.261 -4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.256 -20.567 -3.904 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.204 -24.722 -2.936 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.698 -24.396 -3.826 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.216 -23.618 -4.332 1.00 0.00 H new ATOM 163 N THR A 12 -2.041 -20.092 -3.144 1.00 0.00 N ATOM 164 CA THR A 12 -3.047 -19.243 -3.768 1.00 0.00 C ATOM 165 C THR A 12 -3.430 -18.099 -2.837 1.00 0.00 C ATOM 166 O THR A 12 -3.421 -16.933 -3.232 1.00 0.00 O ATOM 167 CB THR A 12 -4.287 -20.062 -4.127 1.00 0.00 C ATOM 168 OG1 THR A 12 -3.944 -21.143 -4.976 1.00 0.00 O ATOM 169 CG2 THR A 12 -5.359 -19.252 -4.822 1.00 0.00 C ATOM 0 H THR A 12 -2.349 -21.048 -2.964 1.00 0.00 H new ATOM 0 HA THR A 12 -2.625 -18.825 -4.682 1.00 0.00 H new ATOM 0 HB THR A 12 -4.685 -20.418 -3.176 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.750 -21.657 -5.194 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.210 -19.894 -5.048 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.680 -18.439 -4.171 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.960 -18.839 -5.748 1.00 0.00 H new ATOM 177 N GLU A 13 -3.762 -18.440 -1.595 1.00 0.00 N ATOM 178 CA GLU A 13 -4.143 -17.441 -0.605 1.00 0.00 C ATOM 179 C GLU A 13 -2.929 -16.630 -0.158 1.00 0.00 C ATOM 180 O GLU A 13 -3.059 -15.481 0.263 1.00 0.00 O ATOM 181 CB GLU A 13 -4.795 -18.114 0.604 1.00 0.00 C ATOM 182 CG GLU A 13 -5.941 -19.043 0.239 1.00 0.00 C ATOM 183 CD GLU A 13 -6.388 -19.906 1.403 1.00 0.00 C ATOM 184 OE1 GLU A 13 -5.526 -20.575 2.012 1.00 0.00 O ATOM 185 OE2 GLU A 13 -7.600 -19.913 1.706 1.00 0.00 O ATOM 0 H GLU A 13 -3.774 -19.400 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 13 -4.862 -16.763 -1.065 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.038 -18.680 1.146 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -5.164 -17.345 1.282 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.785 -18.451 -0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.634 -19.685 -0.587 1.00 0.00 H new ATOM 192 N GLY A 14 -1.750 -17.237 -0.257 1.00 0.00 N ATOM 193 CA GLY A 14 -0.529 -16.558 0.136 1.00 0.00 C ATOM 194 C GLY A 14 -0.152 -15.449 -0.825 1.00 0.00 C ATOM 195 O GLY A 14 -0.059 -14.285 -0.435 1.00 0.00 O ATOM 0 H GLY A 14 -1.619 -18.188 -0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.653 -16.142 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.285 -17.281 0.190 1.00 0.00 H new ATOM 199 N GLU A 15 0.061 -15.810 -2.086 1.00 0.00 N ATOM 200 CA GLU A 15 0.424 -14.835 -3.106 1.00 0.00 C ATOM 201 C GLU A 15 -0.700 -13.825 -3.298 1.00 0.00 C ATOM 202 O GLU A 15 -0.458 -12.625 -3.423 1.00 0.00 O ATOM 203 CB GLU A 15 0.732 -15.536 -4.432 1.00 0.00 C ATOM 204 CG GLU A 15 -0.466 -16.252 -5.036 1.00 0.00 C ATOM 205 CD GLU A 15 -1.327 -15.335 -5.882 1.00 0.00 C ATOM 206 OE1 GLU A 15 -0.760 -14.500 -6.618 1.00 0.00 O ATOM 207 OE2 GLU A 15 -2.569 -15.454 -5.811 1.00 0.00 O ATOM 0 H GLU A 15 -0.012 -16.769 -2.425 1.00 0.00 H new ATOM 0 HA GLU A 15 1.318 -14.307 -2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.102 -14.799 -5.145 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.534 -16.257 -4.274 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.117 -17.084 -5.648 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.072 -16.677 -4.236 1.00 0.00 H new ATOM 214 N ALA A 16 -1.934 -14.321 -3.307 1.00 0.00 N ATOM 215 CA ALA A 16 -3.101 -13.465 -3.470 1.00 0.00 C ATOM 216 C ALA A 16 -3.166 -12.427 -2.356 1.00 0.00 C ATOM 217 O ALA A 16 -3.547 -11.279 -2.580 1.00 0.00 O ATOM 218 CB ALA A 16 -4.369 -14.305 -3.489 1.00 0.00 C ATOM 0 H ALA A 16 -2.150 -15.312 -3.203 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.015 -12.939 -4.421 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.235 -13.654 -3.611 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.325 -15.011 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.457 -14.853 -2.551 1.00 0.00 H new ATOM 224 N LYS A 17 -2.784 -12.845 -1.153 1.00 0.00 N ATOM 225 CA LYS A 17 -2.791 -11.959 0.005 1.00 0.00 C ATOM 226 C LYS A 17 -1.717 -10.884 -0.126 1.00 0.00 C ATOM 227 O LYS A 17 -1.989 -9.696 0.041 1.00 0.00 O ATOM 228 CB LYS A 17 -2.567 -12.766 1.286 1.00 0.00 C ATOM 229 CG LYS A 17 -2.605 -11.923 2.551 1.00 0.00 C ATOM 230 CD LYS A 17 -1.666 -12.472 3.614 1.00 0.00 C ATOM 231 CE LYS A 17 -0.937 -11.356 4.344 1.00 0.00 C ATOM 232 NZ LYS A 17 0.433 -11.139 3.800 1.00 0.00 N ATOM 0 H LYS A 17 -2.465 -13.794 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.764 -11.470 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.329 -13.543 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.602 -13.270 1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.327 -10.896 2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.622 -11.896 2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.233 -13.067 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.940 -13.139 3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.511 -10.433 4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.872 -11.598 5.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.897 -10.370 4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.989 -12.012 3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.371 -10.883 2.794 1.00 0.00 H new ATOM 246 N GLU A 18 -0.494 -11.312 -0.427 1.00 0.00 N ATOM 247 CA GLU A 18 0.622 -10.386 -0.582 1.00 0.00 C ATOM 248 C GLU A 18 0.337 -9.368 -1.682 1.00 0.00 C ATOM 249 O GLU A 18 0.341 -8.165 -1.440 1.00 0.00 O ATOM 250 CB GLU A 18 1.908 -11.152 -0.900 1.00 0.00 C ATOM 251 CG GLU A 18 3.172 -10.335 -0.688 1.00 0.00 C ATOM 252 CD GLU A 18 4.183 -10.524 -1.801 1.00 0.00 C ATOM 253 OE1 GLU A 18 4.626 -11.672 -2.012 1.00 0.00 O ATOM 254 OE2 GLU A 18 4.532 -9.523 -2.461 1.00 0.00 O ATOM 0 H GLU A 18 -0.252 -12.293 -0.568 1.00 0.00 H new ATOM 0 HA GLU A 18 0.750 -9.850 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.953 -12.044 -0.275 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.873 -11.489 -1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.910 -9.279 -0.616 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.627 -10.616 0.262 1.00 0.00 H new ATOM 261 N PHE A 19 0.090 -9.864 -2.889 1.00 0.00 N ATOM 262 CA PHE A 19 -0.197 -9.004 -4.032 1.00 0.00 C ATOM 263 C PHE A 19 -1.402 -8.107 -3.758 1.00 0.00 C ATOM 264 O PHE A 19 -1.517 -7.019 -4.322 1.00 0.00 O ATOM 265 CB PHE A 19 -0.454 -9.852 -5.279 1.00 0.00 C ATOM 266 CG PHE A 19 0.795 -10.438 -5.872 1.00 0.00 C ATOM 267 CD1 PHE A 19 1.873 -9.629 -6.195 1.00 0.00 C ATOM 268 CD2 PHE A 19 0.892 -11.801 -6.110 1.00 0.00 C ATOM 269 CE1 PHE A 19 3.023 -10.166 -6.741 1.00 0.00 C ATOM 270 CE2 PHE A 19 2.040 -12.343 -6.655 1.00 0.00 C ATOM 271 CZ PHE A 19 3.106 -11.525 -6.971 1.00 0.00 C ATOM 0 H PHE A 19 0.083 -10.861 -3.102 1.00 0.00 H new ATOM 0 HA PHE A 19 0.672 -8.368 -4.201 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.140 -10.660 -5.024 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.950 -9.238 -6.031 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.813 -8.565 -6.018 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.061 -12.446 -5.867 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.856 -9.524 -6.987 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.103 -13.406 -6.834 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.004 -11.947 -7.398 1.00 0.00 H new ATOM 281 N HIS A 20 -2.296 -8.568 -2.890 1.00 0.00 N ATOM 282 CA HIS A 20 -3.490 -7.802 -2.547 1.00 0.00 C ATOM 283 C HIS A 20 -3.140 -6.622 -1.643 1.00 0.00 C ATOM 284 O HIS A 20 -3.410 -5.469 -1.979 1.00 0.00 O ATOM 285 CB HIS A 20 -4.516 -8.700 -1.853 1.00 0.00 C ATOM 286 CG HIS A 20 -5.487 -9.339 -2.797 1.00 0.00 C ATOM 287 ND1 HIS A 20 -6.771 -9.686 -2.435 1.00 0.00 N ATOM 288 CD2 HIS A 20 -5.357 -9.694 -4.098 1.00 0.00 C ATOM 289 CE1 HIS A 20 -7.389 -10.227 -3.470 1.00 0.00 C ATOM 290 NE2 HIS A 20 -6.552 -10.243 -4.491 1.00 0.00 N ATOM 0 H HIS A 20 -2.218 -9.466 -2.412 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.919 -7.415 -3.471 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.990 -9.480 -1.302 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.068 -8.110 -1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -4.477 -9.568 -4.712 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -8.405 -10.593 -3.479 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.760 -10.605 -5.422 1.00 0.00 H new ATOM 299 N LYS A 21 -2.545 -6.921 -0.493 1.00 0.00 N ATOM 300 CA LYS A 21 -2.165 -5.889 0.465 1.00 0.00 C ATOM 301 C LYS A 21 -1.150 -4.920 -0.134 1.00 0.00 C ATOM 302 O LYS A 21 -1.262 -3.706 0.037 1.00 0.00 O ATOM 303 CB LYS A 21 -1.587 -6.530 1.729 1.00 0.00 C ATOM 304 CG LYS A 21 -1.198 -5.523 2.800 1.00 0.00 C ATOM 305 CD LYS A 21 0.047 -5.964 3.552 1.00 0.00 C ATOM 306 CE LYS A 21 0.965 -4.788 3.847 1.00 0.00 C ATOM 307 NZ LYS A 21 2.035 -4.647 2.821 1.00 0.00 N ATOM 0 H LYS A 21 -2.315 -7.871 -0.201 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.062 -5.326 0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.320 -7.223 2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.710 -7.118 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.021 -4.551 2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.023 -5.399 3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.242 -6.445 4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.584 -6.708 2.964 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.378 -3.871 3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.419 -4.919 4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.639 -3.834 3.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.612 -5.512 2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.603 -4.496 1.887 1.00 0.00 H new ATOM 321 N ILE A 22 -0.155 -5.461 -0.829 1.00 0.00 N ATOM 322 CA ILE A 22 0.880 -4.645 -1.442 1.00 0.00 C ATOM 323 C ILE A 22 0.310 -3.760 -2.548 1.00 0.00 C ATOM 324 O ILE A 22 0.657 -2.580 -2.656 1.00 0.00 O ATOM 325 CB ILE A 22 2.020 -5.521 -2.010 1.00 0.00 C ATOM 326 CG1 ILE A 22 1.592 -6.207 -3.311 1.00 0.00 C ATOM 327 CG2 ILE A 22 2.463 -6.552 -0.980 1.00 0.00 C ATOM 328 CD1 ILE A 22 2.673 -7.080 -3.912 1.00 0.00 C ATOM 0 H ILE A 22 -0.046 -6.464 -0.981 1.00 0.00 H new ATOM 0 HA ILE A 22 1.286 -4.004 -0.659 1.00 0.00 H new ATOM 0 HB ILE A 22 2.865 -4.871 -2.236 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.708 -6.816 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.304 -5.447 -4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.266 -7.160 -1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.820 -6.042 -0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.620 -7.192 -0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.304 -7.535 -4.831 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.550 -6.472 -4.135 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.945 -7.862 -3.203 1.00 0.00 H new ATOM 340 N PHE A 23 -0.575 -4.330 -3.363 1.00 0.00 N ATOM 341 CA PHE A 23 -1.193 -3.586 -4.451 1.00 0.00 C ATOM 342 C PHE A 23 -1.973 -2.407 -3.895 1.00 0.00 C ATOM 343 O PHE A 23 -1.653 -1.251 -4.169 1.00 0.00 O ATOM 344 CB PHE A 23 -2.118 -4.496 -5.265 1.00 0.00 C ATOM 345 CG PHE A 23 -2.854 -3.780 -6.363 1.00 0.00 C ATOM 346 CD1 PHE A 23 -2.170 -3.273 -7.457 1.00 0.00 C ATOM 347 CD2 PHE A 23 -4.228 -3.612 -6.300 1.00 0.00 C ATOM 348 CE1 PHE A 23 -2.844 -2.614 -8.468 1.00 0.00 C ATOM 349 CE2 PHE A 23 -4.907 -2.953 -7.307 1.00 0.00 C ATOM 350 CZ PHE A 23 -4.214 -2.454 -8.392 1.00 0.00 C ATOM 0 H PHE A 23 -0.877 -5.301 -3.289 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.409 -3.213 -5.110 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.529 -5.303 -5.700 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.843 -4.957 -4.594 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.099 -3.394 -7.520 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.775 -4.001 -5.454 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.300 -2.225 -9.316 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.978 -2.828 -7.245 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.743 -1.939 -9.181 1.00 0.00 H new ATOM 360 N THR A 24 -2.991 -2.709 -3.099 1.00 0.00 N ATOM 361 CA THR A 24 -3.808 -1.677 -2.489 1.00 0.00 C ATOM 362 C THR A 24 -2.950 -0.730 -1.672 1.00 0.00 C ATOM 363 O THR A 24 -3.167 0.476 -1.676 1.00 0.00 O ATOM 364 CB THR A 24 -4.882 -2.302 -1.608 1.00 0.00 C ATOM 365 OG1 THR A 24 -4.376 -3.435 -0.919 1.00 0.00 O ATOM 366 CG2 THR A 24 -6.094 -2.736 -2.392 1.00 0.00 C ATOM 0 H THR A 24 -3.268 -3.662 -2.863 1.00 0.00 H new ATOM 0 HA THR A 24 -4.292 -1.109 -3.284 1.00 0.00 H new ATOM 0 HB THR A 24 -5.178 -1.525 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.488 -4.233 -1.476 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.827 -3.174 -1.715 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.532 -1.872 -2.892 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.800 -3.476 -3.137 1.00 0.00 H new ATOM 374 N SER A 25 -1.960 -1.282 -0.979 1.00 0.00 N ATOM 375 CA SER A 25 -1.062 -0.471 -0.168 1.00 0.00 C ATOM 376 C SER A 25 -0.538 0.706 -0.981 1.00 0.00 C ATOM 377 O SER A 25 -0.823 1.861 -0.674 1.00 0.00 O ATOM 378 CB SER A 25 0.106 -1.316 0.343 1.00 0.00 C ATOM 379 OG SER A 25 -0.210 -1.930 1.580 1.00 0.00 O ATOM 0 H SER A 25 -1.760 -2.282 -0.963 1.00 0.00 H new ATOM 0 HA SER A 25 -1.618 -0.090 0.688 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.355 -2.081 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.989 -0.688 0.461 1.00 0.00 H new ATOM 0 HG SER A 25 -0.850 -2.657 1.430 1.00 0.00 H new ATOM 385 N SER A 26 0.218 0.399 -2.029 1.00 0.00 N ATOM 386 CA SER A 26 0.777 1.426 -2.901 1.00 0.00 C ATOM 387 C SER A 26 -0.319 2.317 -3.489 1.00 0.00 C ATOM 388 O SER A 26 -0.116 3.512 -3.684 1.00 0.00 O ATOM 389 CB SER A 26 1.581 0.780 -4.030 1.00 0.00 C ATOM 390 OG SER A 26 0.728 0.289 -5.049 1.00 0.00 O ATOM 0 H SER A 26 0.459 -0.556 -2.296 1.00 0.00 H new ATOM 0 HA SER A 26 1.436 2.051 -2.298 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.273 1.509 -4.451 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.183 -0.036 -3.631 1.00 0.00 H new ATOM 0 HG SER A 26 -0.018 -0.201 -4.644 1.00 0.00 H new ATOM 396 N ILE A 27 -1.475 1.727 -3.780 1.00 0.00 N ATOM 397 CA ILE A 27 -2.592 2.471 -4.358 1.00 0.00 C ATOM 398 C ILE A 27 -3.134 3.531 -3.394 1.00 0.00 C ATOM 399 O ILE A 27 -3.049 4.729 -3.665 1.00 0.00 O ATOM 400 CB ILE A 27 -3.739 1.524 -4.775 1.00 0.00 C ATOM 401 CG1 ILE A 27 -3.285 0.618 -5.924 1.00 0.00 C ATOM 402 CG2 ILE A 27 -4.980 2.313 -5.177 1.00 0.00 C ATOM 403 CD1 ILE A 27 -3.115 1.345 -7.241 1.00 0.00 C ATOM 0 H ILE A 27 -1.664 0.737 -3.625 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.203 2.975 -5.243 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.998 0.903 -3.918 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.339 0.149 -5.653 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.013 -0.183 -6.053 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.772 1.623 -5.466 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.315 2.918 -4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.741 2.964 -6.018 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.792 0.640 -8.007 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.065 1.791 -7.536 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.365 2.128 -7.130 1.00 0.00 H new ATOM 415 N LEU A 28 -3.712 3.082 -2.283 1.00 0.00 N ATOM 416 CA LEU A 28 -4.291 3.993 -1.298 1.00 0.00 C ATOM 417 C LEU A 28 -3.254 4.970 -0.749 1.00 0.00 C ATOM 418 O LEU A 28 -3.550 6.145 -0.551 1.00 0.00 O ATOM 419 CB LEU A 28 -4.916 3.200 -0.150 1.00 0.00 C ATOM 420 CG LEU A 28 -4.005 2.141 0.474 1.00 0.00 C ATOM 421 CD1 LEU A 28 -3.564 2.568 1.865 1.00 0.00 C ATOM 422 CD2 LEU A 28 -4.709 0.793 0.524 1.00 0.00 C ATOM 0 H LEU A 28 -3.792 2.094 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.062 4.574 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.224 3.898 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.819 2.711 -0.515 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.117 2.040 -0.150 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.917 1.802 2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.019 3.510 1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.440 2.699 2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.046 0.052 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.615 0.878 1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.971 0.482 -0.487 1.00 0.00 H new ATOM 434 N VAL A 29 -2.044 4.486 -0.505 1.00 0.00 N ATOM 435 CA VAL A 29 -0.980 5.329 0.018 1.00 0.00 C ATOM 436 C VAL A 29 -0.546 6.355 -1.023 1.00 0.00 C ATOM 437 O VAL A 29 -0.300 7.516 -0.699 1.00 0.00 O ATOM 438 CB VAL A 29 0.237 4.492 0.462 1.00 0.00 C ATOM 439 CG1 VAL A 29 -0.187 3.409 1.442 1.00 0.00 C ATOM 440 CG2 VAL A 29 0.955 3.887 -0.735 1.00 0.00 C ATOM 0 H VAL A 29 -1.776 3.514 -0.661 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.376 5.849 0.891 1.00 0.00 H new ATOM 0 HB VAL A 29 0.937 5.158 0.967 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.685 2.829 1.743 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.638 3.870 2.321 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.913 2.751 0.965 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.808 3.303 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.269 3.240 -1.282 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.303 4.684 -1.392 1.00 0.00 H new ATOM 450 N PHE A 30 -0.470 5.922 -2.279 1.00 0.00 N ATOM 451 CA PHE A 30 -0.085 6.810 -3.369 1.00 0.00 C ATOM 452 C PHE A 30 -1.083 7.953 -3.481 1.00 0.00 C ATOM 453 O PHE A 30 -0.780 9.094 -3.133 1.00 0.00 O ATOM 454 CB PHE A 30 -0.022 6.035 -4.688 1.00 0.00 C ATOM 455 CG PHE A 30 0.316 6.893 -5.874 1.00 0.00 C ATOM 456 CD1 PHE A 30 1.355 7.808 -5.810 1.00 0.00 C ATOM 457 CD2 PHE A 30 -0.404 6.784 -7.053 1.00 0.00 C ATOM 458 CE1 PHE A 30 1.669 8.599 -6.898 1.00 0.00 C ATOM 459 CE2 PHE A 30 -0.095 7.574 -8.145 1.00 0.00 C ATOM 460 CZ PHE A 30 0.943 8.481 -8.068 1.00 0.00 C ATOM 0 H PHE A 30 -0.670 4.964 -2.565 1.00 0.00 H new ATOM 0 HA PHE A 30 0.903 7.219 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.722 5.243 -4.599 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.983 5.552 -4.862 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.926 7.904 -4.898 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.215 6.074 -7.120 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.481 9.309 -6.834 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.665 7.482 -9.057 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.187 9.097 -8.921 1.00 0.00 H new ATOM 470 N PHE A 31 -2.284 7.631 -3.950 1.00 0.00 N ATOM 471 CA PHE A 31 -3.341 8.621 -4.088 1.00 0.00 C ATOM 472 C PHE A 31 -3.670 9.225 -2.730 1.00 0.00 C ATOM 473 O PHE A 31 -4.049 10.388 -2.632 1.00 0.00 O ATOM 474 CB PHE A 31 -4.592 7.978 -4.684 1.00 0.00 C ATOM 475 CG PHE A 31 -4.738 8.198 -6.163 1.00 0.00 C ATOM 476 CD1 PHE A 31 -3.660 8.017 -7.013 1.00 0.00 C ATOM 477 CD2 PHE A 31 -5.955 8.587 -6.701 1.00 0.00 C ATOM 478 CE1 PHE A 31 -3.791 8.219 -8.374 1.00 0.00 C ATOM 479 CE2 PHE A 31 -6.093 8.790 -8.061 1.00 0.00 C ATOM 480 CZ PHE A 31 -5.009 8.607 -8.898 1.00 0.00 C ATOM 0 H PHE A 31 -2.548 6.690 -4.241 1.00 0.00 H new ATOM 0 HA PHE A 31 -2.996 9.410 -4.756 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.569 6.906 -4.486 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -5.471 8.377 -4.178 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.706 7.714 -6.608 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.804 8.733 -6.050 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.943 8.074 -9.027 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.047 9.091 -8.469 1.00 0.00 H new ATOM 0 HZ PHE A 31 -5.114 8.767 -9.961 1.00 0.00 H new ATOM 490 N GLY A 32 -3.515 8.418 -1.684 1.00 0.00 N ATOM 491 CA GLY A 32 -3.791 8.882 -0.338 1.00 0.00 C ATOM 492 C GLY A 32 -2.974 10.109 0.015 1.00 0.00 C ATOM 493 O GLY A 32 -3.519 11.141 0.424 1.00 0.00 O ATOM 0 H GLY A 32 -3.202 7.449 -1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.852 9.113 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.574 8.084 0.373 1.00 0.00 H new ATOM 497 N VAL A 33 -1.663 9.997 -0.162 1.00 0.00 N ATOM 498 CA VAL A 33 -0.756 11.067 0.117 1.00 0.00 C ATOM 499 C VAL A 33 -0.946 12.183 -0.902 1.00 0.00 C ATOM 500 O VAL A 33 -1.310 13.296 -0.556 1.00 0.00 O ATOM 501 CB VAL A 33 0.677 10.500 0.087 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.597 11.294 -0.808 1.00 0.00 C ATOM 503 CG2 VAL A 33 1.222 10.401 1.489 1.00 0.00 C ATOM 0 H VAL A 33 -1.212 9.149 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.946 11.494 1.102 1.00 0.00 H new ATOM 0 HB VAL A 33 0.627 9.500 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.593 10.851 -0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.212 11.283 -1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.652 12.323 -0.452 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.235 9.999 1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.238 11.391 1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.588 9.740 2.080 1.00 0.00 H new ATOM 513 N ALA A 34 -0.722 11.865 -2.165 1.00 0.00 N ATOM 514 CA ALA A 34 -0.887 12.837 -3.238 1.00 0.00 C ATOM 515 C ALA A 34 -2.185 13.619 -3.055 1.00 0.00 C ATOM 516 O ALA A 34 -2.243 14.820 -3.320 1.00 0.00 O ATOM 517 CB ALA A 34 -0.877 12.132 -4.587 1.00 0.00 C ATOM 0 H ALA A 34 -0.425 10.940 -2.476 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.055 13.541 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.001 12.867 -5.382 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.072 11.611 -4.718 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.695 11.412 -4.627 1.00 0.00 H new ATOM 523 N ALA A 35 -3.218 12.930 -2.577 1.00 0.00 N ATOM 524 CA ALA A 35 -4.509 13.559 -2.333 1.00 0.00 C ATOM 525 C ALA A 35 -4.404 14.599 -1.225 1.00 0.00 C ATOM 526 O ALA A 35 -4.355 15.799 -1.493 1.00 0.00 O ATOM 527 CB ALA A 35 -5.554 12.512 -1.981 1.00 0.00 C ATOM 0 H ALA A 35 -3.184 11.936 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.819 14.065 -3.248 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.512 13.000 -1.802 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.655 11.807 -2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.245 11.978 -1.082 1.00 0.00 H new ATOM 533 N PHE A 36 -4.366 14.133 0.023 1.00 0.00 N ATOM 534 CA PHE A 36 -4.266 15.037 1.170 1.00 0.00 C ATOM 535 C PHE A 36 -3.006 15.895 1.074 1.00 0.00 C ATOM 536 O PHE A 36 -3.062 17.122 1.165 1.00 0.00 O ATOM 537 CB PHE A 36 -4.257 14.238 2.475 1.00 0.00 C ATOM 538 CG PHE A 36 -5.606 14.146 3.129 1.00 0.00 C ATOM 539 CD1 PHE A 36 -6.621 13.400 2.552 1.00 0.00 C ATOM 540 CD2 PHE A 36 -5.859 14.805 4.322 1.00 0.00 C ATOM 541 CE1 PHE A 36 -7.863 13.314 3.151 1.00 0.00 C ATOM 542 CE2 PHE A 36 -7.100 14.723 4.925 1.00 0.00 C ATOM 543 CZ PHE A 36 -8.103 13.975 4.339 1.00 0.00 C ATOM 0 H PHE A 36 -4.403 13.143 0.265 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.135 15.695 1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.890 13.232 2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.556 14.700 3.170 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.439 12.880 1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.078 15.389 4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.646 12.730 2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.285 15.243 5.853 1.00 0.00 H new ATOM 0 HZ PHE A 36 -9.073 13.908 4.809 1.00 0.00 H new ATOM 553 N ALA A 37 -1.872 15.228 0.888 1.00 0.00 N ATOM 554 CA ALA A 37 -0.579 15.898 0.774 1.00 0.00 C ATOM 555 C ALA A 37 -0.653 17.103 -0.161 1.00 0.00 C ATOM 556 O ALA A 37 -0.395 18.233 0.255 1.00 0.00 O ATOM 557 CB ALA A 37 0.474 14.913 0.279 1.00 0.00 C ATOM 0 H ALA A 37 -1.822 14.212 0.812 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.299 16.261 1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.436 15.419 0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.559 14.086 0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.181 14.528 -0.698 1.00 0.00 H new ATOM 563 N HIS A 38 -1.007 16.862 -1.420 1.00 0.00 N ATOM 564 CA HIS A 38 -1.108 17.944 -2.394 1.00 0.00 C ATOM 565 C HIS A 38 -2.302 18.846 -2.092 1.00 0.00 C ATOM 566 O HIS A 38 -2.365 19.981 -2.562 1.00 0.00 O ATOM 567 CB HIS A 38 -1.225 17.382 -3.813 1.00 0.00 C ATOM 568 CG HIS A 38 -0.175 16.367 -4.143 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.982 16.215 -3.408 1.00 0.00 N ATOM 570 CD2 HIS A 38 -0.111 15.449 -5.136 1.00 0.00 C ATOM 571 CE1 HIS A 38 1.712 15.248 -3.934 1.00 0.00 C ATOM 572 NE2 HIS A 38 1.071 14.767 -4.984 1.00 0.00 N ATOM 0 H HIS A 38 -1.227 15.936 -1.787 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.198 18.541 -2.323 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.209 16.928 -3.935 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.162 18.203 -4.527 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -0.852 15.284 -5.905 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.670 14.909 -3.568 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.401 14.011 -5.585 1.00 0.00 H new ATOM 581 N LEU A 39 -3.244 18.342 -1.300 1.00 0.00 N ATOM 582 CA LEU A 39 -4.425 19.116 -0.938 1.00 0.00 C ATOM 583 C LEU A 39 -4.043 20.290 -0.041 1.00 0.00 C ATOM 584 O LEU A 39 -4.720 21.319 -0.028 1.00 0.00 O ATOM 585 CB LEU A 39 -5.454 18.229 -0.233 1.00 0.00 C ATOM 586 CG LEU A 39 -6.736 17.969 -1.025 1.00 0.00 C ATOM 587 CD1 LEU A 39 -6.416 17.352 -2.378 1.00 0.00 C ATOM 588 CD2 LEU A 39 -7.674 17.067 -0.236 1.00 0.00 C ATOM 0 H LEU A 39 -3.212 17.405 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 39 -4.869 19.506 -1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.988 17.271 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.720 18.692 0.717 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.234 18.924 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.342 17.175 -2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.782 18.032 -2.947 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.894 16.406 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.582 16.892 -0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.181 16.115 -0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.932 17.547 0.708 1.00 0.00 H new ATOM 600 N LEU A 40 -2.956 20.131 0.709 1.00 0.00 N ATOM 601 CA LEU A 40 -2.489 21.184 1.606 1.00 0.00 C ATOM 602 C LEU A 40 -1.224 21.846 1.062 1.00 0.00 C ATOM 603 O LEU A 40 -1.180 23.061 0.877 1.00 0.00 O ATOM 604 CB LEU A 40 -2.225 20.634 3.018 1.00 0.00 C ATOM 605 CG LEU A 40 -2.432 19.127 3.195 1.00 0.00 C ATOM 606 CD1 LEU A 40 -1.794 18.652 4.491 1.00 0.00 C ATOM 607 CD2 LEU A 40 -3.915 18.786 3.174 1.00 0.00 C ATOM 0 H LEU A 40 -2.384 19.287 0.714 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.278 21.933 1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.199 20.876 3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.877 21.156 3.719 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.950 18.612 2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.950 17.579 4.602 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.725 18.863 4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.249 19.173 5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.043 17.711 3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.420 19.310 3.985 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.345 19.092 2.221 1.00 0.00 H new ATOM 619 N VAL A 41 -0.197 21.039 0.813 1.00 0.00 N ATOM 620 CA VAL A 41 1.068 21.551 0.296 1.00 0.00 C ATOM 621 C VAL A 41 0.939 22.036 -1.150 1.00 0.00 C ATOM 622 O VAL A 41 1.856 22.658 -1.684 1.00 0.00 O ATOM 623 CB VAL A 41 2.184 20.489 0.378 1.00 0.00 C ATOM 624 CG1 VAL A 41 2.317 19.965 1.800 1.00 0.00 C ATOM 625 CG2 VAL A 41 1.923 19.348 -0.597 1.00 0.00 C ATOM 0 H VAL A 41 -0.216 20.030 0.960 1.00 0.00 H new ATOM 0 HA VAL A 41 1.335 22.399 0.927 1.00 0.00 H new ATOM 0 HB VAL A 41 3.125 20.961 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.109 19.217 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.563 20.789 2.470 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.375 19.513 2.111 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.724 18.613 -0.520 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.971 18.874 -0.356 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.887 19.739 -1.614 1.00 0.00 H new