USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 40:sc= 0.283 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= 0.144 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.341 K(o=0.17,f=-4.1!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.596 K(o=0.17,f=-1.9) USER MOD Single : A 11 ASN : amide:sc= -0.872 K(o=-0.87,f=-4.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.204 K(o=-0.2,f=-1.6!) USER MOD Single : A 34 THR OG1 : rot -34:sc= 0.905 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.414 10.250 -3.824 1.00 0.00 N ATOM 99 CA ASN A 11 11.788 9.401 -4.949 1.00 0.00 C ATOM 100 C ASN A 11 10.677 9.362 -5.994 1.00 0.00 C ATOM 101 O ASN A 11 9.519 9.675 -5.717 1.00 0.00 O ATOM 102 CB ASN A 11 12.098 7.983 -4.464 1.00 0.00 C ATOM 103 CG ASN A 11 13.587 7.731 -4.328 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.358 7.987 -5.253 1.00 0.00 O ATOM 105 ND2 ASN A 11 13.998 7.226 -3.171 1.00 0.00 N ATOM 0 HA ASN A 11 12.681 9.823 -5.410 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.615 7.818 -3.501 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.673 7.262 -5.162 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.989 7.035 -3.021 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.323 7.029 -2.432 1.00 0.00 H new ATOM 112 N PRO A 12 11.035 8.966 -7.225 1.00 0.00 N ATOM 113 CA PRO A 12 10.083 8.875 -8.335 1.00 0.00 C ATOM 114 C PRO A 12 9.087 7.735 -8.153 1.00 0.00 C ATOM 115 O PRO A 12 7.907 7.872 -8.475 1.00 0.00 O ATOM 116 CB PRO A 12 10.979 8.614 -9.549 1.00 0.00 C ATOM 117 CG PRO A 12 12.200 7.971 -8.988 1.00 0.00 C ATOM 118 CD PRO A 12 12.398 8.577 -7.626 1.00 0.00 C ATOM 0 HA PRO A 12 9.472 9.774 -8.423 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.486 7.964 -10.272 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.223 9.541 -10.068 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.076 6.890 -8.920 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.065 8.153 -9.626 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.834 7.863 -6.928 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.067 9.437 -7.662 1.00 0.00 H new ATOM 126 N PHE A 13 9.570 6.611 -7.635 1.00 0.00 N ATOM 127 CA PHE A 13 8.722 5.446 -7.410 1.00 0.00 C ATOM 128 C PHE A 13 7.723 5.710 -6.287 1.00 0.00 C ATOM 129 O PHE A 13 8.047 5.571 -5.107 1.00 0.00 O ATOM 130 CB PHE A 13 9.577 4.223 -7.072 1.00 0.00 C ATOM 131 CG PHE A 13 10.588 3.887 -8.130 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.234 3.112 -9.223 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.891 4.347 -8.033 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.163 2.800 -10.198 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.824 4.039 -9.005 1.00 0.00 C ATOM 136 CZ PHE A 13 12.459 3.265 -10.090 1.00 0.00 C ATOM 0 H PHE A 13 10.545 6.482 -7.363 1.00 0.00 H new ATOM 0 HA PHE A 13 8.167 5.249 -8.327 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.095 4.401 -6.130 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.924 3.364 -6.919 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.221 2.748 -9.314 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.181 4.953 -7.188 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.876 2.193 -11.044 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.837 4.403 -8.917 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.186 3.024 -10.852 1.00 0.00 H new ATOM 146 N LYS A 14 6.507 6.091 -6.662 1.00 0.00 N ATOM 147 CA LYS A 14 5.459 6.374 -5.688 1.00 0.00 C ATOM 148 C LYS A 14 4.296 5.399 -5.841 1.00 0.00 C ATOM 149 O LYS A 14 4.007 4.930 -6.943 1.00 0.00 O ATOM 150 CB LYS A 14 4.958 7.811 -5.850 1.00 0.00 C ATOM 151 CG LYS A 14 4.751 8.535 -4.531 1.00 0.00 C ATOM 152 CD LYS A 14 3.277 8.639 -4.177 1.00 0.00 C ATOM 153 CE LYS A 14 2.743 10.042 -4.424 1.00 0.00 C ATOM 154 NZ LYS A 14 2.285 10.222 -5.829 1.00 0.00 N ATOM 0 H LYS A 14 6.222 6.211 -7.634 1.00 0.00 H new ATOM 0 HA LYS A 14 5.883 6.253 -4.691 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.673 8.370 -6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.017 7.799 -6.400 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.280 8.007 -3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.183 9.534 -4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.708 7.922 -4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.133 8.373 -3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.915 10.240 -3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.521 10.771 -4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.929 11.191 -5.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.081 10.058 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.525 9.543 -6.036 1.00 0.00 H new ATOM 168 N CYS A 15 3.632 5.098 -4.730 1.00 0.00 N ATOM 169 CA CYS A 15 2.500 4.179 -4.741 1.00 0.00 C ATOM 170 C CYS A 15 1.229 4.888 -5.200 1.00 0.00 C ATOM 171 O CYS A 15 1.026 6.068 -4.915 1.00 0.00 O ATOM 172 CB CYS A 15 2.289 3.581 -3.349 1.00 0.00 C ATOM 173 SG CYS A 15 0.934 2.367 -3.259 1.00 0.00 S ATOM 0 H CYS A 15 3.858 5.477 -3.811 1.00 0.00 H new ATOM 0 HA CYS A 15 2.722 3.376 -5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.214 3.102 -3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.087 4.388 -2.645 1.00 0.00 H new ATOM 0 HG CYS A 15 0.946 1.623 -4.325 1.00 0.00 H new ATOM 178 N SER A 16 0.376 4.159 -5.913 1.00 0.00 N ATOM 179 CA SER A 16 -0.874 4.718 -6.415 1.00 0.00 C ATOM 180 C SER A 16 -1.939 4.733 -5.324 1.00 0.00 C ATOM 181 O SER A 16 -2.588 5.752 -5.086 1.00 0.00 O ATOM 182 CB SER A 16 -1.370 3.913 -7.618 1.00 0.00 C ATOM 183 OG SER A 16 -2.031 4.747 -8.553 1.00 0.00 O ATOM 0 H SER A 16 0.528 3.180 -6.156 1.00 0.00 H new ATOM 0 HA SER A 16 -0.685 5.745 -6.727 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.527 3.418 -8.100 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.049 3.130 -7.280 1.00 0.00 H new ATOM 0 HG SER A 16 -2.337 4.209 -9.313 1.00 0.00 H new ATOM 189 N LYS A 17 -2.116 3.594 -4.662 1.00 0.00 N ATOM 190 CA LYS A 17 -3.101 3.473 -3.594 1.00 0.00 C ATOM 191 C LYS A 17 -2.860 4.519 -2.511 1.00 0.00 C ATOM 192 O LYS A 17 -3.660 5.437 -2.329 1.00 0.00 O ATOM 193 CB LYS A 17 -3.054 2.070 -2.984 1.00 0.00 C ATOM 194 CG LYS A 17 -3.286 0.960 -3.994 1.00 0.00 C ATOM 195 CD LYS A 17 -4.643 0.304 -3.799 1.00 0.00 C ATOM 196 CE LYS A 17 -4.898 -0.770 -4.846 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.173 -1.497 -4.594 1.00 0.00 N ATOM 0 H LYS A 17 -1.589 2.741 -4.847 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.088 3.642 -4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.084 1.921 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.807 1.999 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.218 1.365 -5.004 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.501 0.210 -3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.696 -0.137 -2.804 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.426 1.061 -3.854 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.930 -0.313 -5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.070 -1.479 -4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.311 -2.220 -5.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.133 -1.954 -3.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.966 -0.825 -4.617 1.00 0.00 H new ATOM 211 N CYS A 18 -1.750 4.375 -1.793 1.00 0.00 N ATOM 212 CA CYS A 18 -1.402 5.308 -0.728 1.00 0.00 C ATOM 213 C CYS A 18 -0.284 6.247 -1.171 1.00 0.00 C ATOM 214 O CYS A 18 0.089 6.275 -2.344 1.00 0.00 O ATOM 215 CB CYS A 18 -0.974 4.544 0.527 1.00 0.00 C ATOM 216 SG CYS A 18 0.550 3.569 0.321 1.00 0.00 S ATOM 0 H CYS A 18 -1.077 3.621 -1.930 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.285 5.905 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.830 5.255 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.782 3.876 0.826 1.00 0.00 H new ATOM 0 HG CYS A 18 0.659 3.191 -0.918 1.00 0.00 H new ATOM 221 N ASP A 19 0.247 7.013 -0.224 1.00 0.00 N ATOM 222 CA ASP A 19 1.324 7.953 -0.516 1.00 0.00 C ATOM 223 C ASP A 19 2.674 7.378 -0.099 1.00 0.00 C ATOM 224 O ASP A 19 3.417 8.002 0.660 1.00 0.00 O ATOM 225 CB ASP A 19 1.077 9.281 0.200 1.00 0.00 C ATOM 226 CG ASP A 19 2.009 10.378 -0.277 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.965 10.064 -1.017 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.782 11.550 0.088 1.00 0.00 O ATOM 0 H ASP A 19 -0.050 7.002 0.752 1.00 0.00 H new ATOM 0 HA ASP A 19 1.341 8.127 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.044 9.590 0.040 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.205 9.141 1.273 1.00 0.00 H new ATOM 233 N ARG A 20 2.984 6.186 -0.598 1.00 0.00 N ATOM 234 CA ARG A 20 4.243 5.527 -0.275 1.00 0.00 C ATOM 235 C ARG A 20 5.278 5.764 -1.372 1.00 0.00 C ATOM 236 O ARG A 20 4.930 6.070 -2.512 1.00 0.00 O ATOM 237 CB ARG A 20 4.023 4.025 -0.082 1.00 0.00 C ATOM 238 CG ARG A 20 3.785 3.625 1.364 1.00 0.00 C ATOM 239 CD ARG A 20 5.058 3.105 2.015 1.00 0.00 C ATOM 240 NE ARG A 20 4.774 2.237 3.154 1.00 0.00 N ATOM 241 CZ ARG A 20 5.705 1.542 3.799 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.973 1.615 3.418 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.369 0.774 4.827 1.00 0.00 N ATOM 0 H ARG A 20 2.380 5.657 -1.228 1.00 0.00 H new ATOM 0 HA ARG A 20 4.620 5.954 0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.169 3.712 -0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.893 3.488 -0.460 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.413 4.483 1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.013 2.857 1.408 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.644 2.556 1.278 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.667 3.947 2.344 1.00 0.00 H new ATOM 0 HE ARG A 20 3.808 2.160 3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.235 2.205 2.629 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.686 1.081 3.914 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.395 0.716 5.123 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.085 0.241 5.321 1.00 0.00 H new ATOM 257 N VAL A 21 6.551 5.620 -1.018 1.00 0.00 N ATOM 258 CA VAL A 21 7.636 5.817 -1.972 1.00 0.00 C ATOM 259 C VAL A 21 8.716 4.754 -1.803 1.00 0.00 C ATOM 260 O VAL A 21 8.881 4.187 -0.723 1.00 0.00 O ATOM 261 CB VAL A 21 8.274 7.210 -1.815 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.099 7.561 -3.044 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.203 8.261 -1.564 1.00 0.00 C ATOM 0 H VAL A 21 6.856 5.368 -0.078 1.00 0.00 H new ATOM 0 HA VAL A 21 7.201 5.734 -2.968 1.00 0.00 H new ATOM 0 HB VAL A 21 8.941 7.190 -0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.542 8.549 -2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.890 6.823 -3.174 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.457 7.564 -3.925 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.671 9.239 -1.455 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.510 8.282 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.659 8.016 -0.652 1.00 0.00 H new ATOM 273 N PHE A 22 9.449 4.488 -2.879 1.00 0.00 N ATOM 274 CA PHE A 22 10.514 3.492 -2.851 1.00 0.00 C ATOM 275 C PHE A 22 11.689 3.928 -3.722 1.00 0.00 C ATOM 276 O PHE A 22 11.674 5.010 -4.310 1.00 0.00 O ATOM 277 CB PHE A 22 9.986 2.138 -3.328 1.00 0.00 C ATOM 278 CG PHE A 22 8.849 1.612 -2.499 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.551 2.036 -2.732 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.079 0.694 -1.487 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.502 1.554 -1.972 1.00 0.00 C ATOM 282 CE2 PHE A 22 8.034 0.208 -0.724 1.00 0.00 C ATOM 283 CZ PHE A 22 6.744 0.640 -0.966 1.00 0.00 C ATOM 0 H PHE A 22 9.325 4.948 -3.781 1.00 0.00 H new ATOM 0 HA PHE A 22 10.862 3.397 -1.823 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.658 2.229 -4.364 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.801 1.414 -3.314 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.356 2.752 -3.517 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.086 0.355 -1.292 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.494 1.892 -2.165 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.226 -0.509 0.061 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.926 0.263 -0.369 1.00 0.00 H new ATOM 293 N THR A 23 12.708 3.078 -3.798 1.00 0.00 N ATOM 294 CA THR A 23 13.893 3.374 -4.594 1.00 0.00 C ATOM 295 C THR A 23 13.940 2.512 -5.851 1.00 0.00 C ATOM 296 O THR A 23 14.597 2.864 -6.831 1.00 0.00 O ATOM 297 CB THR A 23 15.184 3.152 -3.784 1.00 0.00 C ATOM 298 OG1 THR A 23 16.328 3.424 -4.602 1.00 0.00 O ATOM 299 CG2 THR A 23 15.256 1.725 -3.261 1.00 0.00 C ATOM 0 H THR A 23 12.737 2.179 -3.318 1.00 0.00 H new ATOM 0 HA THR A 23 13.828 4.424 -4.879 1.00 0.00 H new ATOM 0 HB THR A 23 15.175 3.834 -2.934 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.145 3.282 -4.080 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.176 1.592 -2.692 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.399 1.530 -2.616 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.244 1.029 -4.100 1.00 0.00 H new ATOM 307 N GLN A 24 13.240 1.383 -5.816 1.00 0.00 N ATOM 308 CA GLN A 24 13.203 0.472 -6.953 1.00 0.00 C ATOM 309 C GLN A 24 11.771 0.058 -7.273 1.00 0.00 C ATOM 310 O GLN A 24 10.870 0.216 -6.449 1.00 0.00 O ATOM 311 CB GLN A 24 14.054 -0.767 -6.668 1.00 0.00 C ATOM 312 CG GLN A 24 15.474 -0.667 -7.203 1.00 0.00 C ATOM 313 CD GLN A 24 15.699 -1.531 -8.427 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.086 -1.317 -9.474 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.582 -2.515 -8.303 1.00 0.00 N ATOM 0 H GLN A 24 12.691 1.077 -5.013 1.00 0.00 H new ATOM 0 HA GLN A 24 13.612 0.994 -7.818 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.091 -0.932 -5.591 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.570 -1.639 -7.108 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.692 0.372 -7.451 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.174 -0.962 -6.421 1.00 0.00 H new ATOM 0 HE21 GLN A 24 17.067 -2.656 -7.417 1.00 0.00 H new ATOM 0 HE22 GLN A 24 16.775 -3.130 -9.094 1.00 0.00 H new ATOM 324 N ARG A 25 11.568 -0.473 -8.474 1.00 0.00 N ATOM 325 CA ARG A 25 10.244 -0.909 -8.903 1.00 0.00 C ATOM 326 C ARG A 25 9.886 -2.254 -8.279 1.00 0.00 C ATOM 327 O ARG A 25 8.743 -2.481 -7.883 1.00 0.00 O ATOM 328 CB ARG A 25 10.187 -1.011 -10.428 1.00 0.00 C ATOM 329 CG ARG A 25 8.773 -1.015 -10.986 1.00 0.00 C ATOM 330 CD ARG A 25 8.228 0.397 -11.131 1.00 0.00 C ATOM 331 NE ARG A 25 7.876 0.709 -12.514 1.00 0.00 N ATOM 332 CZ ARG A 25 6.744 0.321 -13.089 1.00 0.00 C ATOM 333 NH1 ARG A 25 5.857 -0.389 -12.405 1.00 0.00 N ATOM 334 NH2 ARG A 25 6.495 0.644 -14.352 1.00 0.00 N ATOM 0 H ARG A 25 12.303 -0.612 -9.167 1.00 0.00 H new ATOM 0 HA ARG A 25 9.518 -0.168 -8.568 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.737 -0.175 -10.860 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.695 -1.923 -10.742 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.765 -1.511 -11.957 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.123 -1.592 -10.328 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.348 0.513 -10.498 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.972 1.111 -10.776 1.00 0.00 H new ATOM 0 HE ARG A 25 8.536 1.255 -13.068 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.043 -0.639 -11.434 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.988 -0.685 -12.850 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.174 1.191 -14.882 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.625 0.345 -14.793 1.00 0.00 H new ATOM 348 N ASN A 26 10.871 -3.143 -8.194 1.00 0.00 N ATOM 349 CA ASN A 26 10.659 -4.466 -7.619 1.00 0.00 C ATOM 350 C ASN A 26 10.138 -4.361 -6.189 1.00 0.00 C ATOM 351 O ASN A 26 9.341 -5.188 -5.745 1.00 0.00 O ATOM 352 CB ASN A 26 11.961 -5.269 -7.641 1.00 0.00 C ATOM 353 CG ASN A 26 12.280 -5.816 -9.019 1.00 0.00 C ATOM 354 OD1 ASN A 26 12.066 -6.996 -9.295 1.00 0.00 O ATOM 355 ND2 ASN A 26 12.794 -4.957 -9.892 1.00 0.00 N ATOM 0 H ASN A 26 11.823 -2.971 -8.516 1.00 0.00 H new ATOM 0 HA ASN A 26 9.911 -4.981 -8.222 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.782 -4.635 -7.306 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.887 -6.095 -6.933 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.028 -5.267 -10.835 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.955 -3.987 -9.619 1.00 0.00 H new ATOM 362 N TYR A 27 10.592 -3.338 -5.473 1.00 0.00 N ATOM 363 CA TYR A 27 10.173 -3.125 -4.093 1.00 0.00 C ATOM 364 C TYR A 27 8.789 -2.486 -4.036 1.00 0.00 C ATOM 365 O TYR A 27 7.970 -2.827 -3.182 1.00 0.00 O ATOM 366 CB TYR A 27 11.185 -2.241 -3.362 1.00 0.00 C ATOM 367 CG TYR A 27 12.533 -2.898 -3.167 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.630 -4.230 -2.783 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.710 -2.187 -3.367 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.859 -4.834 -2.603 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.944 -2.783 -3.190 1.00 0.00 C ATOM 372 CZ TYR A 27 15.013 -4.107 -2.808 1.00 0.00 C ATOM 373 OH TYR A 27 16.240 -4.705 -2.631 1.00 0.00 O ATOM 0 H TYR A 27 11.250 -2.643 -5.826 1.00 0.00 H new ATOM 0 HA TYR A 27 10.125 -4.096 -3.601 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.319 -1.316 -3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.779 -1.967 -2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.729 -4.803 -2.623 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.659 -1.150 -3.666 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.916 -5.870 -2.303 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.849 -2.216 -3.350 1.00 0.00 H new ATOM 0 HH TYR A 27 16.950 -4.056 -2.817 1.00 0.00 H new ATOM 383 N LEU A 28 8.535 -1.558 -4.952 1.00 0.00 N ATOM 384 CA LEU A 28 7.250 -0.871 -5.009 1.00 0.00 C ATOM 385 C LEU A 28 6.133 -1.834 -5.398 1.00 0.00 C ATOM 386 O LEU A 28 5.077 -1.865 -4.767 1.00 0.00 O ATOM 387 CB LEU A 28 7.312 0.286 -6.007 1.00 0.00 C ATOM 388 CG LEU A 28 5.966 0.853 -6.462 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.126 1.262 -5.263 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.174 2.035 -7.398 1.00 0.00 C ATOM 0 H LEU A 28 9.202 -1.264 -5.665 1.00 0.00 H new ATOM 0 HA LEU A 28 7.034 -0.476 -4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.892 1.094 -5.561 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.859 -0.049 -6.888 1.00 0.00 H new ATOM 0 HG LEU A 28 5.431 0.074 -7.006 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.172 1.663 -5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.947 0.393 -4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.655 2.024 -4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.206 2.426 -7.712 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.730 2.816 -6.880 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.736 1.711 -8.274 1.00 0.00 H new ATOM 402 N VAL A 29 6.375 -2.622 -6.442 1.00 0.00 N ATOM 403 CA VAL A 29 5.392 -3.589 -6.914 1.00 0.00 C ATOM 404 C VAL A 29 4.902 -4.475 -5.774 1.00 0.00 C ATOM 405 O VAL A 29 3.698 -4.621 -5.562 1.00 0.00 O ATOM 406 CB VAL A 29 5.972 -4.480 -8.029 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.946 -5.510 -8.477 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.433 -3.630 -9.203 1.00 0.00 C ATOM 0 H VAL A 29 7.244 -2.609 -6.976 1.00 0.00 H new ATOM 0 HA VAL A 29 4.553 -3.019 -7.314 1.00 0.00 H new ATOM 0 HB VAL A 29 6.837 -5.012 -7.633 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.373 -6.130 -9.265 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.668 -6.138 -7.631 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.061 -5.000 -8.857 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.840 -4.275 -9.982 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.587 -3.070 -9.601 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.203 -2.935 -8.869 1.00 0.00 H new ATOM 418 N GLN A 30 5.843 -5.065 -5.044 1.00 0.00 N ATOM 419 CA GLN A 30 5.506 -5.937 -3.925 1.00 0.00 C ATOM 420 C GLN A 30 4.557 -5.239 -2.956 1.00 0.00 C ATOM 421 O GLN A 30 3.752 -5.885 -2.285 1.00 0.00 O ATOM 422 CB GLN A 30 6.775 -6.372 -3.190 1.00 0.00 C ATOM 423 CG GLN A 30 7.642 -7.332 -3.989 1.00 0.00 C ATOM 424 CD GLN A 30 7.494 -8.770 -3.532 1.00 0.00 C ATOM 425 OE1 GLN A 30 7.226 -9.037 -2.360 1.00 0.00 O ATOM 426 NE2 GLN A 30 7.668 -9.706 -4.458 1.00 0.00 N ATOM 0 H GLN A 30 6.844 -4.955 -5.207 1.00 0.00 H new ATOM 0 HA GLN A 30 5.004 -6.819 -4.323 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.361 -5.488 -2.940 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.496 -6.845 -2.249 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.378 -7.261 -5.044 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.686 -7.032 -3.900 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.889 -9.439 -5.417 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.581 -10.691 -4.210 1.00 0.00 H new ATOM 435 N HIS A 31 4.657 -3.915 -2.889 1.00 0.00 N ATOM 436 CA HIS A 31 3.808 -3.129 -2.002 1.00 0.00 C ATOM 437 C HIS A 31 2.481 -2.794 -2.677 1.00 0.00 C ATOM 438 O HIS A 31 1.460 -2.628 -2.010 1.00 0.00 O ATOM 439 CB HIS A 31 4.521 -1.841 -1.587 1.00 0.00 C ATOM 440 CG HIS A 31 3.640 -0.879 -0.851 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.529 -0.859 0.523 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.826 0.102 -1.307 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.684 0.091 0.881 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.244 0.690 -0.211 1.00 0.00 N ATOM 0 H HIS A 31 5.317 -3.365 -3.438 1.00 0.00 H new ATOM 0 HA HIS A 31 3.604 -3.725 -1.113 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.374 -2.094 -0.957 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.916 -1.351 -2.477 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.664 0.372 -2.340 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.401 0.336 1.894 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.580 1.464 -0.236 1.00 0.00 H new ATOM 452 N GLU A 32 2.504 -2.696 -4.002 1.00 0.00 N ATOM 453 CA GLU A 32 1.303 -2.380 -4.766 1.00 0.00 C ATOM 454 C GLU A 32 0.369 -3.584 -4.835 1.00 0.00 C ATOM 455 O GLU A 32 -0.845 -3.435 -4.969 1.00 0.00 O ATOM 456 CB GLU A 32 1.675 -1.926 -6.179 1.00 0.00 C ATOM 457 CG GLU A 32 2.358 -0.570 -6.223 1.00 0.00 C ATOM 458 CD GLU A 32 2.006 0.221 -7.468 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.838 0.644 -7.591 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.899 0.416 -8.320 1.00 0.00 O ATOM 0 H GLU A 32 3.341 -2.831 -4.569 1.00 0.00 H new ATOM 0 HA GLU A 32 0.783 -1.568 -4.257 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.333 -2.669 -6.629 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.772 -1.889 -6.789 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.075 0.004 -5.341 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.438 -0.710 -6.179 1.00 0.00 H new ATOM 467 N ARG A 33 0.946 -4.778 -4.745 1.00 0.00 N ATOM 468 CA ARG A 33 0.167 -6.009 -4.799 1.00 0.00 C ATOM 469 C ARG A 33 -0.502 -6.289 -3.457 1.00 0.00 C ATOM 470 O ARG A 33 -1.632 -6.777 -3.403 1.00 0.00 O ATOM 471 CB ARG A 33 1.061 -7.187 -5.191 1.00 0.00 C ATOM 472 CG ARG A 33 2.255 -7.378 -4.270 1.00 0.00 C ATOM 473 CD ARG A 33 3.075 -8.596 -4.666 1.00 0.00 C ATOM 474 NE ARG A 33 2.255 -9.801 -4.761 1.00 0.00 N ATOM 475 CZ ARG A 33 2.639 -10.903 -5.395 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.825 -10.953 -5.986 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.837 -11.959 -5.437 1.00 0.00 N ATOM 0 H ARG A 33 1.950 -4.919 -4.634 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.610 -5.884 -5.553 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.465 -8.100 -5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.419 -7.037 -6.210 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.885 -6.489 -4.300 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.909 -7.489 -3.242 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.559 -8.411 -5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.867 -8.753 -3.934 1.00 0.00 H new ATOM 0 HE ARG A 33 1.337 -9.796 -4.316 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.445 -10.144 -5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.117 -11.801 -6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.925 -11.925 -4.982 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.133 -12.805 -5.924 1.00 0.00 H new ATOM 491 N THR A 34 0.203 -5.977 -2.373 1.00 0.00 N ATOM 492 CA THR A 34 -0.321 -6.197 -1.031 1.00 0.00 C ATOM 493 C THR A 34 -1.638 -5.456 -0.827 1.00 0.00 C ATOM 494 O THR A 34 -2.457 -5.843 0.006 1.00 0.00 O ATOM 495 CB THR A 34 0.683 -5.742 0.045 1.00 0.00 C ATOM 496 OG1 THR A 34 0.986 -4.353 -0.124 1.00 0.00 O ATOM 497 CG2 THR A 34 1.964 -6.558 -0.031 1.00 0.00 C ATOM 0 H THR A 34 1.138 -5.571 -2.399 1.00 0.00 H new ATOM 0 HA THR A 34 -0.491 -7.269 -0.929 1.00 0.00 H new ATOM 0 HB THR A 34 0.229 -5.898 1.023 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.975 -4.129 -1.078 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.658 -6.219 0.738 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.734 -7.612 0.127 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.420 -6.429 -1.013 1.00 0.00 H new ATOM 505 N HIS A 35 -1.836 -4.388 -1.594 1.00 0.00 N ATOM 506 CA HIS A 35 -3.055 -3.593 -1.498 1.00 0.00 C ATOM 507 C HIS A 35 -4.266 -4.397 -1.961 1.00 0.00 C ATOM 508 O HIS A 35 -4.616 -4.385 -3.141 1.00 0.00 O ATOM 509 CB HIS A 35 -2.925 -2.318 -2.331 1.00 0.00 C ATOM 510 CG HIS A 35 -2.246 -1.196 -1.608 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.860 -0.457 -0.619 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.997 -0.689 -1.734 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.019 0.457 -0.169 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.881 0.337 -0.829 1.00 0.00 N ATOM 0 H HIS A 35 -1.168 -4.054 -2.289 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.200 -3.321 -0.453 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.368 -2.543 -3.240 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.919 -1.992 -2.639 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.815 -0.595 -0.287 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.234 -1.028 -2.419 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.227 1.179 0.607 1.00 0.00 H new