USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 173:sc= -0.938 USER MOD Set 1.2: A 17 THR OG1 : rot 95:sc= 0.00347 USER MOD Set 1.3: A 18 CYS SG : rot -98:sc= -1.25 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -4.74 K(o=-8.2,f=-14) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.25 K(o=-8.2,f=-14!) USER MOD Single : A 11 LYS NZ :NH3+ 138:sc= -1.12 (180deg=-3.45!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.0068) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.31! C(o=-2.3!,f=-5.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -161:sc= 0 (180deg=-0.322) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.781 -7.349 -1.836 1.00 0.00 N ATOM 106 CA LYS A 11 -8.347 -6.112 -2.363 1.00 0.00 C ATOM 107 C LYS A 11 -7.813 -5.822 -3.762 1.00 0.00 C ATOM 108 O LYS A 11 -6.710 -6.227 -4.128 1.00 0.00 O ATOM 109 CB LYS A 11 -8.026 -4.942 -1.430 1.00 0.00 C ATOM 110 CG LYS A 11 -8.389 -5.205 0.022 1.00 0.00 C ATOM 111 CD LYS A 11 -9.848 -5.601 0.169 1.00 0.00 C ATOM 112 CE LYS A 11 -10.759 -4.677 -0.624 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.174 -4.767 -0.167 1.00 0.00 N ATOM 0 HA LYS A 11 -9.428 -6.234 -2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.961 -4.718 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.560 -4.056 -1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.754 -5.997 0.419 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.192 -4.312 0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.984 -6.627 -0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.129 -5.575 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.410 -3.649 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.702 -4.932 -1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.587 -3.813 -0.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.718 -5.351 -0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.207 -5.199 0.778 1.00 0.00 H new ATOM 127 N PRO A 12 -8.612 -5.102 -4.563 1.00 0.00 N ATOM 128 CA PRO A 12 -8.239 -4.739 -5.934 1.00 0.00 C ATOM 129 C PRO A 12 -7.110 -3.715 -5.976 1.00 0.00 C ATOM 130 O PRO A 12 -6.390 -3.611 -6.969 1.00 0.00 O ATOM 131 CB PRO A 12 -9.527 -4.140 -6.505 1.00 0.00 C ATOM 132 CG PRO A 12 -10.273 -3.642 -5.316 1.00 0.00 C ATOM 133 CD PRO A 12 -9.941 -4.586 -4.193 1.00 0.00 C ATOM 0 HA PRO A 12 -7.866 -5.596 -6.495 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.312 -3.332 -7.204 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.104 -4.888 -7.050 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.977 -2.622 -5.069 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.346 -3.625 -5.507 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.920 -4.074 -3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.675 -5.388 -4.112 1.00 0.00 H new ATOM 141 N PHE A 13 -6.961 -2.962 -4.892 1.00 0.00 N ATOM 142 CA PHE A 13 -5.919 -1.945 -4.805 1.00 0.00 C ATOM 143 C PHE A 13 -4.701 -2.476 -4.055 1.00 0.00 C ATOM 144 O PHE A 13 -4.833 -3.123 -3.016 1.00 0.00 O ATOM 145 CB PHE A 13 -6.455 -0.693 -4.109 1.00 0.00 C ATOM 146 CG PHE A 13 -7.819 -0.279 -4.585 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.959 0.588 -5.656 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.959 -0.757 -3.960 1.00 0.00 C ATOM 149 CE1 PHE A 13 -9.212 0.970 -6.097 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.215 -0.379 -4.397 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.341 0.487 -5.466 1.00 0.00 C ATOM 0 H PHE A 13 -7.548 -3.036 -4.061 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.614 -1.686 -5.819 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.493 -0.873 -3.035 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.758 0.129 -4.270 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.079 0.970 -6.152 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.866 -1.432 -3.122 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.308 1.646 -6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.097 -0.760 -3.903 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.321 0.786 -5.808 1.00 0.00 H new ATOM 161 N ARG A 14 -3.517 -2.198 -4.590 1.00 0.00 N ATOM 162 CA ARG A 14 -2.275 -2.649 -3.972 1.00 0.00 C ATOM 163 C ARG A 14 -1.135 -1.681 -4.274 1.00 0.00 C ATOM 164 O ARG A 14 -1.004 -1.190 -5.396 1.00 0.00 O ATOM 165 CB ARG A 14 -1.914 -4.051 -4.469 1.00 0.00 C ATOM 166 CG ARG A 14 -0.781 -4.699 -3.689 1.00 0.00 C ATOM 167 CD ARG A 14 -0.318 -5.988 -4.350 1.00 0.00 C ATOM 168 NE ARG A 14 0.181 -5.761 -5.704 1.00 0.00 N ATOM 169 CZ ARG A 14 0.944 -6.628 -6.361 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.294 -7.773 -5.791 1.00 0.00 N ATOM 171 NH2 ARG A 14 1.358 -6.349 -7.590 1.00 0.00 N ATOM 0 H ARG A 14 -3.391 -1.663 -5.449 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.425 -2.681 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.797 -4.688 -4.408 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.634 -3.994 -5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.056 -4.005 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.111 -4.908 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.467 -6.443 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.146 -6.696 -4.383 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.070 -4.889 -6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.977 -7.990 -4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.880 -8.437 -6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.091 -5.469 -8.031 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.944 -7.015 -8.094 1.00 0.00 H new ATOM 185 N CYS A 15 -0.313 -1.411 -3.266 1.00 0.00 N ATOM 186 CA CYS A 15 0.816 -0.501 -3.422 1.00 0.00 C ATOM 187 C CYS A 15 2.058 -1.252 -3.892 1.00 0.00 C ATOM 188 O CYS A 15 2.565 -2.132 -3.196 1.00 0.00 O ATOM 189 CB CYS A 15 1.108 0.214 -2.101 1.00 0.00 C ATOM 190 SG CYS A 15 2.579 1.288 -2.146 1.00 0.00 S ATOM 0 H CYS A 15 -0.407 -1.809 -2.332 1.00 0.00 H new ATOM 0 HA CYS A 15 0.553 0.239 -4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.241 0.815 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.240 -0.532 -1.318 1.00 0.00 H new ATOM 0 HG CYS A 15 2.656 1.965 -1.039 1.00 0.00 H new ATOM 195 N ASP A 16 2.544 -0.897 -5.077 1.00 0.00 N ATOM 196 CA ASP A 16 3.727 -1.535 -5.640 1.00 0.00 C ATOM 197 C ASP A 16 5.001 -0.918 -5.071 1.00 0.00 C ATOM 198 O ASP A 16 5.978 -0.708 -5.790 1.00 0.00 O ATOM 199 CB ASP A 16 3.723 -1.411 -7.165 1.00 0.00 C ATOM 200 CG ASP A 16 3.800 0.030 -7.629 1.00 0.00 C ATOM 201 OD1 ASP A 16 3.197 0.900 -6.966 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.465 0.288 -8.653 1.00 0.00 O ATOM 0 H ASP A 16 2.136 -0.171 -5.666 1.00 0.00 H new ATOM 0 HA ASP A 16 3.703 -2.590 -5.369 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.567 -1.967 -7.574 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.817 -1.869 -7.561 1.00 0.00 H new ATOM 207 N THR A 17 4.983 -0.627 -3.774 1.00 0.00 N ATOM 208 CA THR A 17 6.134 -0.031 -3.108 1.00 0.00 C ATOM 209 C THR A 17 6.430 -0.733 -1.787 1.00 0.00 C ATOM 210 O THR A 17 7.533 -1.235 -1.573 1.00 0.00 O ATOM 211 CB THR A 17 5.914 1.470 -2.841 1.00 0.00 C ATOM 212 OG1 THR A 17 5.429 2.113 -4.025 1.00 0.00 O ATOM 213 CG2 THR A 17 7.206 2.135 -2.390 1.00 0.00 C ATOM 0 H THR A 17 4.183 -0.795 -3.164 1.00 0.00 H new ATOM 0 HA THR A 17 6.985 -0.152 -3.779 1.00 0.00 H new ATOM 0 HB THR A 17 5.176 1.570 -2.046 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.450 2.151 -3.999 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.026 3.194 -2.208 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.557 1.663 -1.472 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.963 2.024 -3.167 1.00 0.00 H new ATOM 221 N CYS A 18 5.437 -0.765 -0.905 1.00 0.00 N ATOM 222 CA CYS A 18 5.590 -1.405 0.396 1.00 0.00 C ATOM 223 C CYS A 18 4.680 -2.625 0.512 1.00 0.00 C ATOM 224 O CYS A 18 4.317 -3.039 1.613 1.00 0.00 O ATOM 225 CB CYS A 18 5.276 -0.412 1.517 1.00 0.00 C ATOM 226 SG CYS A 18 3.606 0.308 1.426 1.00 0.00 S ATOM 0 H CYS A 18 4.517 -0.355 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 18 6.625 -1.735 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.391 -0.916 2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.009 0.394 1.490 1.00 0.00 H new ATOM 0 HG CYS A 18 3.668 1.478 0.863 1.00 0.00 H new ATOM 231 N ASP A 19 4.314 -3.194 -0.631 1.00 0.00 N ATOM 232 CA ASP A 19 3.448 -4.366 -0.659 1.00 0.00 C ATOM 233 C ASP A 19 2.229 -4.163 0.236 1.00 0.00 C ATOM 234 O ASP A 19 1.946 -4.978 1.114 1.00 0.00 O ATOM 235 CB ASP A 19 4.220 -5.609 -0.213 1.00 0.00 C ATOM 236 CG ASP A 19 4.638 -5.540 1.242 1.00 0.00 C ATOM 237 OD1 ASP A 19 5.731 -5.004 1.522 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.872 -6.021 2.102 1.00 0.00 O ATOM 0 H ASP A 19 4.604 -2.862 -1.551 1.00 0.00 H new ATOM 0 HA ASP A 19 3.105 -4.508 -1.684 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.601 -6.493 -0.369 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.106 -5.726 -0.837 1.00 0.00 H new ATOM 243 N LYS A 20 1.510 -3.068 0.007 1.00 0.00 N ATOM 244 CA LYS A 20 0.321 -2.756 0.791 1.00 0.00 C ATOM 245 C LYS A 20 -0.940 -2.896 -0.054 1.00 0.00 C ATOM 246 O LYS A 20 -0.869 -3.176 -1.251 1.00 0.00 O ATOM 247 CB LYS A 20 0.416 -1.336 1.355 1.00 0.00 C ATOM 248 CG LYS A 20 1.031 -1.272 2.742 1.00 0.00 C ATOM 249 CD LYS A 20 0.749 0.060 3.416 1.00 0.00 C ATOM 250 CE LYS A 20 1.751 0.347 4.525 1.00 0.00 C ATOM 251 NZ LYS A 20 1.557 -0.556 5.693 1.00 0.00 N ATOM 0 H LYS A 20 1.731 -2.382 -0.715 1.00 0.00 H new ATOM 0 HA LYS A 20 0.264 -3.465 1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.008 -0.723 0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.582 -0.900 1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.635 -2.082 3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.108 -1.424 2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.786 0.859 2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.260 0.054 3.828 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.764 0.230 4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.650 1.384 4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.258 -0.330 6.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.599 -0.426 6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.678 -1.544 5.392 1.00 0.00 H new ATOM 265 N SER A 21 -2.094 -2.697 0.575 1.00 0.00 N ATOM 266 CA SER A 21 -3.372 -2.803 -0.119 1.00 0.00 C ATOM 267 C SER A 21 -4.447 -1.987 0.593 1.00 0.00 C ATOM 268 O SER A 21 -4.438 -1.862 1.817 1.00 0.00 O ATOM 269 CB SER A 21 -3.805 -4.267 -0.213 1.00 0.00 C ATOM 270 OG SER A 21 -3.637 -4.929 1.028 1.00 0.00 O ATOM 0 H SER A 21 -2.170 -2.461 1.564 1.00 0.00 H new ATOM 0 HA SER A 21 -3.245 -2.404 -1.125 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.850 -4.322 -0.519 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.221 -4.774 -0.981 1.00 0.00 H new ATOM 0 HG SER A 21 -3.922 -5.863 0.942 1.00 0.00 H new ATOM 276 N PHE A 22 -5.373 -1.435 -0.184 1.00 0.00 N ATOM 277 CA PHE A 22 -6.455 -0.630 0.371 1.00 0.00 C ATOM 278 C PHE A 22 -7.801 -1.057 -0.206 1.00 0.00 C ATOM 279 O PHE A 22 -7.865 -1.893 -1.107 1.00 0.00 O ATOM 280 CB PHE A 22 -6.213 0.854 0.086 1.00 0.00 C ATOM 281 CG PHE A 22 -4.908 1.364 0.627 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.704 0.896 0.125 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.885 2.311 1.638 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.502 1.363 0.623 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.686 2.782 2.140 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.493 2.308 1.630 1.00 0.00 C ATOM 0 H PHE A 22 -5.396 -1.530 -1.199 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.475 -0.787 1.449 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.239 1.018 -0.991 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.028 1.436 0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.705 0.158 -0.664 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.815 2.686 2.039 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.570 0.989 0.225 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.682 3.519 2.929 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.555 2.676 2.018 1.00 0.00 H new ATOM 296 N ARG A 23 -8.875 -0.477 0.321 1.00 0.00 N ATOM 297 CA ARG A 23 -10.220 -0.799 -0.139 1.00 0.00 C ATOM 298 C ARG A 23 -10.783 0.326 -1.003 1.00 0.00 C ATOM 299 O ARG A 23 -11.559 0.083 -1.926 1.00 0.00 O ATOM 300 CB ARG A 23 -11.144 -1.050 1.055 1.00 0.00 C ATOM 301 CG ARG A 23 -10.653 -2.148 1.984 1.00 0.00 C ATOM 302 CD ARG A 23 -11.662 -2.441 3.083 1.00 0.00 C ATOM 303 NE ARG A 23 -12.725 -3.333 2.626 1.00 0.00 N ATOM 304 CZ ARG A 23 -13.778 -3.662 3.366 1.00 0.00 C ATOM 305 NH1 ARG A 23 -13.908 -3.174 4.592 1.00 0.00 N ATOM 306 NH2 ARG A 23 -14.703 -4.480 2.880 1.00 0.00 N ATOM 0 H ARG A 23 -8.839 0.218 1.067 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.163 -1.705 -0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.250 -0.126 1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.136 -1.313 0.687 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.466 -3.055 1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.704 -1.851 2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.151 -2.892 3.934 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.099 -1.506 3.433 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.655 -3.725 1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.199 -2.545 4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.717 -3.428 5.159 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.606 -4.857 1.937 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.511 -4.732 3.449 1.00 0.00 H new ATOM 320 N GLN A 24 -10.385 1.557 -0.695 1.00 0.00 N ATOM 321 CA GLN A 24 -10.851 2.719 -1.443 1.00 0.00 C ATOM 322 C GLN A 24 -9.767 3.229 -2.387 1.00 0.00 C ATOM 323 O GLN A 24 -8.626 3.446 -1.978 1.00 0.00 O ATOM 324 CB GLN A 24 -11.275 3.832 -0.484 1.00 0.00 C ATOM 325 CG GLN A 24 -12.016 3.329 0.744 1.00 0.00 C ATOM 326 CD GLN A 24 -13.498 3.135 0.491 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.030 2.037 0.659 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.175 4.203 0.086 1.00 0.00 N ATOM 0 H GLN A 24 -9.742 1.775 0.066 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.712 2.415 -2.039 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.389 4.381 -0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.911 4.537 -1.018 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.579 2.384 1.066 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.880 4.037 1.561 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.694 5.094 -0.040 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.176 4.133 -0.099 1.00 0.00 H new ATOM 337 N ARG A 25 -10.131 3.418 -3.651 1.00 0.00 N ATOM 338 CA ARG A 25 -9.189 3.901 -4.653 1.00 0.00 C ATOM 339 C ARG A 25 -8.534 5.203 -4.200 1.00 0.00 C ATOM 340 O ARG A 25 -7.404 5.506 -4.582 1.00 0.00 O ATOM 341 CB ARG A 25 -9.899 4.113 -5.991 1.00 0.00 C ATOM 342 CG ARG A 25 -8.949 4.328 -7.158 1.00 0.00 C ATOM 343 CD ARG A 25 -9.705 4.547 -8.459 1.00 0.00 C ATOM 344 NE ARG A 25 -10.199 5.916 -8.581 1.00 0.00 N ATOM 345 CZ ARG A 25 -10.548 6.471 -9.737 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.460 5.777 -10.863 1.00 0.00 N ATOM 347 NH2 ARG A 25 -10.989 7.722 -9.767 1.00 0.00 N ATOM 0 H ARG A 25 -11.071 3.244 -4.005 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.411 3.147 -4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.528 3.247 -6.200 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.561 4.975 -5.909 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.313 5.190 -6.956 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.293 3.463 -7.258 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.051 4.321 -9.301 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.544 3.853 -8.512 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.281 6.477 -7.733 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.124 4.814 -10.844 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.729 6.206 -11.749 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.060 8.258 -8.902 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.257 8.147 -10.655 1.00 0.00 H new ATOM 361 N SER A 26 -9.253 5.969 -3.386 1.00 0.00 N ATOM 362 CA SER A 26 -8.744 7.241 -2.885 1.00 0.00 C ATOM 363 C SER A 26 -7.753 7.018 -1.746 1.00 0.00 C ATOM 364 O SER A 26 -6.973 7.907 -1.405 1.00 0.00 O ATOM 365 CB SER A 26 -9.898 8.124 -2.407 1.00 0.00 C ATOM 366 OG SER A 26 -9.423 9.373 -1.936 1.00 0.00 O ATOM 0 H SER A 26 -10.190 5.731 -3.059 1.00 0.00 H new ATOM 0 HA SER A 26 -8.226 7.744 -3.701 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.601 8.284 -3.225 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.444 7.616 -1.612 1.00 0.00 H new ATOM 0 HG SER A 26 -10.180 9.919 -1.638 1.00 0.00 H new ATOM 372 N ALA A 27 -7.792 5.825 -1.161 1.00 0.00 N ATOM 373 CA ALA A 27 -6.897 5.484 -0.062 1.00 0.00 C ATOM 374 C ALA A 27 -5.538 5.029 -0.582 1.00 0.00 C ATOM 375 O ALA A 27 -4.508 5.266 0.052 1.00 0.00 O ATOM 376 CB ALA A 27 -7.520 4.404 0.809 1.00 0.00 C ATOM 0 H ALA A 27 -8.434 5.079 -1.430 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.744 6.379 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.841 4.159 1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.464 4.765 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.702 3.513 0.209 1.00 0.00 H new ATOM 382 N LEU A 28 -5.541 4.374 -1.737 1.00 0.00 N ATOM 383 CA LEU A 28 -4.307 3.884 -2.342 1.00 0.00 C ATOM 384 C LEU A 28 -3.686 4.944 -3.246 1.00 0.00 C ATOM 385 O LEU A 28 -2.492 5.228 -3.157 1.00 0.00 O ATOM 386 CB LEU A 28 -4.579 2.610 -3.144 1.00 0.00 C ATOM 387 CG LEU A 28 -3.582 2.292 -4.259 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.449 1.426 -3.731 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.283 1.606 -5.422 1.00 0.00 C ATOM 0 H LEU A 28 -6.384 4.170 -2.274 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.604 3.658 -1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.601 1.767 -2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.573 2.687 -3.584 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.158 3.229 -4.619 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.749 1.210 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.929 1.955 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.855 0.492 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.558 1.387 -6.206 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.736 0.676 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.058 2.262 -5.818 1.00 0.00 H new ATOM 401 N ASN A 29 -4.505 5.528 -4.115 1.00 0.00 N ATOM 402 CA ASN A 29 -4.037 6.558 -5.035 1.00 0.00 C ATOM 403 C ASN A 29 -3.309 7.669 -4.282 1.00 0.00 C ATOM 404 O ASN A 29 -2.439 8.340 -4.836 1.00 0.00 O ATOM 405 CB ASN A 29 -5.212 7.144 -5.819 1.00 0.00 C ATOM 406 CG ASN A 29 -5.535 6.339 -7.064 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.741 5.505 -7.500 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.705 6.585 -7.641 1.00 0.00 N ATOM 0 H ASN A 29 -5.497 5.305 -4.201 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.338 6.096 -5.733 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.091 7.182 -5.176 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.980 8.170 -6.103 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.977 6.074 -8.481 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.332 7.285 -7.245 1.00 0.00 H new ATOM 415 N SER A 30 -3.673 7.855 -3.018 1.00 0.00 N ATOM 416 CA SER A 30 -3.058 8.886 -2.190 1.00 0.00 C ATOM 417 C SER A 30 -1.873 8.323 -1.411 1.00 0.00 C ATOM 418 O SER A 30 -0.873 9.008 -1.198 1.00 0.00 O ATOM 419 CB SER A 30 -4.086 9.473 -1.221 1.00 0.00 C ATOM 420 OG SER A 30 -3.515 10.504 -0.434 1.00 0.00 O ATOM 0 H SER A 30 -4.390 7.306 -2.545 1.00 0.00 H new ATOM 0 HA SER A 30 -2.696 9.676 -2.848 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.935 9.866 -1.781 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.469 8.686 -0.572 1.00 0.00 H new ATOM 0 HG SER A 30 -4.193 10.864 0.176 1.00 0.00 H new ATOM 426 N HIS A 31 -1.993 7.068 -0.989 1.00 0.00 N ATOM 427 CA HIS A 31 -0.932 6.410 -0.235 1.00 0.00 C ATOM 428 C HIS A 31 0.335 6.285 -1.075 1.00 0.00 C ATOM 429 O HIS A 31 1.447 6.410 -0.561 1.00 0.00 O ATOM 430 CB HIS A 31 -1.390 5.027 0.229 1.00 0.00 C ATOM 431 CG HIS A 31 -0.261 4.118 0.607 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.273 4.070 1.878 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.436 3.218 -0.126 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.249 3.181 1.909 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.368 2.649 0.706 1.00 0.00 N ATOM 0 H HIS A 31 -2.814 6.487 -1.156 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.708 7.022 0.639 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.055 5.142 1.085 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.971 4.560 -0.566 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.037 4.633 2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.287 2.990 -1.171 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.848 2.931 2.772 1.00 0.00 H new ATOM 443 N ARG A 32 0.159 6.036 -2.369 1.00 0.00 N ATOM 444 CA ARG A 32 1.288 5.892 -3.279 1.00 0.00 C ATOM 445 C ARG A 32 2.109 7.177 -3.336 1.00 0.00 C ATOM 446 O ARG A 32 3.303 7.150 -3.632 1.00 0.00 O ATOM 447 CB ARG A 32 0.797 5.526 -4.681 1.00 0.00 C ATOM 448 CG ARG A 32 0.098 4.177 -4.749 1.00 0.00 C ATOM 449 CD ARG A 32 -0.228 3.790 -6.182 1.00 0.00 C ATOM 450 NE ARG A 32 -1.163 4.724 -6.803 1.00 0.00 N ATOM 451 CZ ARG A 32 -1.340 4.824 -8.116 1.00 0.00 C ATOM 452 NH1 ARG A 32 -0.650 4.049 -8.942 1.00 0.00 N ATOM 453 NH2 ARG A 32 -2.210 5.699 -8.605 1.00 0.00 N ATOM 0 H ARG A 32 -0.755 5.930 -2.810 1.00 0.00 H new ATOM 0 HA ARG A 32 1.925 5.091 -2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.112 6.299 -5.030 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.646 5.521 -5.364 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.734 3.414 -4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.820 4.212 -4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.692 3.756 -6.766 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.654 2.787 -6.198 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.710 5.333 -6.195 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.018 3.374 -8.570 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.788 4.128 -9.950 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.744 6.296 -7.973 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.345 5.775 -9.613 1.00 0.00 H new ATOM 467 N MET A 33 1.459 8.301 -3.052 1.00 0.00 N ATOM 468 CA MET A 33 2.128 9.596 -3.070 1.00 0.00 C ATOM 469 C MET A 33 3.222 9.658 -2.008 1.00 0.00 C ATOM 470 O MET A 33 4.343 10.088 -2.282 1.00 0.00 O ATOM 471 CB MET A 33 1.116 10.721 -2.842 1.00 0.00 C ATOM 472 CG MET A 33 0.034 10.789 -3.907 1.00 0.00 C ATOM 473 SD MET A 33 -0.699 12.430 -4.049 1.00 0.00 S ATOM 474 CE MET A 33 -2.270 12.035 -4.813 1.00 0.00 C ATOM 0 H MET A 33 0.470 8.341 -2.807 1.00 0.00 H new ATOM 0 HA MET A 33 2.589 9.725 -4.049 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.647 10.585 -1.867 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.645 11.674 -2.811 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.458 10.500 -4.869 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.747 10.066 -3.673 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.689 12.932 -5.269 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.121 11.274 -5.579 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.958 11.658 -4.056 1.00 0.00 H new ATOM 484 N ILE A 34 2.889 9.226 -0.796 1.00 0.00 N ATOM 485 CA ILE A 34 3.843 9.232 0.305 1.00 0.00 C ATOM 486 C ILE A 34 5.183 8.645 -0.125 1.00 0.00 C ATOM 487 O ILE A 34 6.230 8.993 0.421 1.00 0.00 O ATOM 488 CB ILE A 34 3.313 8.439 1.514 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.650 6.954 1.366 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.811 8.635 1.658 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.799 6.052 2.231 1.00 0.00 C ATOM 0 H ILE A 34 1.966 8.868 -0.552 1.00 0.00 H new ATOM 0 HA ILE A 34 3.981 10.273 0.596 1.00 0.00 H new ATOM 0 HB ILE A 34 3.797 8.813 2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.527 6.664 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.699 6.801 1.618 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.451 8.068 2.517 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.595 9.693 1.805 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.310 8.284 0.756 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.093 5.014 2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.940 6.315 3.279 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.750 6.176 1.964 1.00 0.00 H new ATOM 503 N HIS A 35 5.143 7.752 -1.109 1.00 0.00 N ATOM 504 CA HIS A 35 6.355 7.117 -1.616 1.00 0.00 C ATOM 505 C HIS A 35 7.024 7.990 -2.673 1.00 0.00 C ATOM 506 O HIS A 35 7.528 7.490 -3.679 1.00 0.00 O ATOM 507 CB HIS A 35 6.029 5.744 -2.203 1.00 0.00 C ATOM 508 CG HIS A 35 5.415 4.800 -1.216 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.963 4.547 0.024 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.292 4.048 -1.290 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.204 3.678 0.669 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.183 3.360 -0.107 1.00 0.00 N ATOM 0 H HIS A 35 4.285 7.452 -1.571 1.00 0.00 H new ATOM 0 HA HIS A 35 7.046 6.992 -0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.348 5.870 -3.044 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.943 5.300 -2.597 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.820 4.965 0.387 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.609 3.998 -2.125 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.387 3.293 1.661 1.00 0.00 H new