USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 23 THR OG1 : rot -14:sc= 0.531! USER MOD Set 1.2: A 24 GLN : amide:sc= -1.55 X(o=-1,f=-0.89!) USER MOD Set 2.1: A 15 CYS SG : rot 60:sc= -0.825 USER MOD Set 2.2: A 18 CYS SG : rot -43:sc= 0.332 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.57 K(o=-8.7,f=-13!) USER MOD Set 2.4: A 35 HIS :FLIP no HD1:sc= -6.63! C(o=-9.9!,f=-8.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 146:sc= 0.104 (180deg=-0.634) USER MOD Single : A 16 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.039) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.282 USER MOD Single : A 27 HIS : no HD1:sc= -0.72 K(o=-0.72,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.332 -10.571 1.741 1.00 0.00 N ATOM 103 CA LYS A 11 -6.345 -9.565 1.445 1.00 0.00 C ATOM 104 C LYS A 11 -6.203 -9.055 0.015 1.00 0.00 C ATOM 105 O LYS A 11 -5.147 -9.169 -0.609 1.00 0.00 O ATOM 106 CB LYS A 11 -6.235 -8.397 2.428 1.00 0.00 C ATOM 107 CG LYS A 11 -6.998 -8.617 3.722 1.00 0.00 C ATOM 108 CD LYS A 11 -7.336 -7.300 4.402 1.00 0.00 C ATOM 109 CE LYS A 11 -8.615 -7.406 5.218 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.400 -8.146 6.492 1.00 0.00 N ATOM 0 HA LYS A 11 -7.325 -10.030 1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.184 -8.227 2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.606 -7.492 1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.916 -9.167 3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.403 -9.233 4.396 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.513 -7.003 5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.447 -6.519 3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.990 -6.406 5.437 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.381 -7.911 4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.295 -8.197 7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.067 -9.109 6.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.688 -7.650 7.065 1.00 0.00 H new ATOM 124 N PRO A 12 -7.289 -8.477 -0.519 1.00 0.00 N ATOM 125 CA PRO A 12 -7.309 -7.936 -1.881 1.00 0.00 C ATOM 126 C PRO A 12 -6.454 -6.681 -2.019 1.00 0.00 C ATOM 127 O PRO A 12 -6.194 -6.214 -3.129 1.00 0.00 O ATOM 128 CB PRO A 12 -8.786 -7.604 -2.109 1.00 0.00 C ATOM 129 CG PRO A 12 -9.339 -7.381 -0.744 1.00 0.00 C ATOM 130 CD PRO A 12 -8.581 -8.307 0.166 1.00 0.00 C ATOM 0 HA PRO A 12 -6.899 -8.640 -2.605 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.901 -6.717 -2.732 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.301 -8.419 -2.617 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.213 -6.343 -0.437 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.408 -7.595 -0.716 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.455 -7.879 1.161 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.097 -9.259 0.292 1.00 0.00 H new ATOM 138 N TYR A 13 -6.019 -6.140 -0.887 1.00 0.00 N ATOM 139 CA TYR A 13 -5.193 -4.938 -0.882 1.00 0.00 C ATOM 140 C TYR A 13 -3.878 -5.183 -0.149 1.00 0.00 C ATOM 141 O TYR A 13 -3.864 -5.470 1.048 1.00 0.00 O ATOM 142 CB TYR A 13 -5.947 -3.779 -0.227 1.00 0.00 C ATOM 143 CG TYR A 13 -6.991 -3.152 -1.122 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.668 -2.098 -1.967 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.302 -3.613 -1.123 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.618 -1.521 -2.787 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.259 -3.044 -1.940 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.913 -1.998 -2.770 1.00 0.00 C ATOM 149 OH TYR A 13 -9.864 -1.427 -3.585 1.00 0.00 O ATOM 0 H TYR A 13 -6.224 -6.514 0.039 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.968 -4.678 -1.916 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.429 -4.138 0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.231 -3.014 0.072 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.655 -1.723 -1.983 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.577 -4.431 -0.473 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.349 -0.702 -3.437 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.273 -3.416 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.723 -1.880 -3.453 1.00 0.00 H new ATOM 159 N LYS A 14 -2.772 -5.067 -0.877 1.00 0.00 N ATOM 160 CA LYS A 14 -1.450 -5.273 -0.299 1.00 0.00 C ATOM 161 C LYS A 14 -0.473 -4.205 -0.781 1.00 0.00 C ATOM 162 O LYS A 14 -0.678 -3.587 -1.826 1.00 0.00 O ATOM 163 CB LYS A 14 -0.923 -6.663 -0.663 1.00 0.00 C ATOM 164 CG LYS A 14 0.133 -7.184 0.297 1.00 0.00 C ATOM 165 CD LYS A 14 0.290 -8.691 0.188 1.00 0.00 C ATOM 166 CE LYS A 14 1.351 -9.212 1.146 1.00 0.00 C ATOM 167 NZ LYS A 14 0.885 -9.178 2.560 1.00 0.00 N ATOM 0 H LYS A 14 -2.766 -4.831 -1.869 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.539 -5.197 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.757 -7.364 -0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.504 -6.632 -1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.087 -6.702 0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.140 -6.919 1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.664 -9.174 0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.559 -8.957 -0.834 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.615 -10.234 0.875 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.256 -8.612 1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.288 -9.985 3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.194 -8.291 3.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.153 -9.235 2.585 1.00 0.00 H new ATOM 181 N CYS A 15 0.591 -3.993 -0.013 1.00 0.00 N ATOM 182 CA CYS A 15 1.600 -3.001 -0.361 1.00 0.00 C ATOM 183 C CYS A 15 2.679 -3.611 -1.251 1.00 0.00 C ATOM 184 O CYS A 15 3.319 -4.595 -0.882 1.00 0.00 O ATOM 185 CB CYS A 15 2.235 -2.423 0.906 1.00 0.00 C ATOM 186 SG CYS A 15 3.485 -1.135 0.590 1.00 0.00 S ATOM 0 H CYS A 15 0.776 -4.496 0.855 1.00 0.00 H new ATOM 0 HA CYS A 15 1.110 -2.199 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.449 -2.005 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.698 -3.233 1.470 1.00 0.00 H new ATOM 0 HG CYS A 15 2.936 -0.145 -0.050 1.00 0.00 H new ATOM 191 N ASN A 16 2.875 -3.019 -2.424 1.00 0.00 N ATOM 192 CA ASN A 16 3.876 -3.505 -3.368 1.00 0.00 C ATOM 193 C ASN A 16 5.255 -2.944 -3.034 1.00 0.00 C ATOM 194 O ASN A 16 6.035 -2.618 -3.927 1.00 0.00 O ATOM 195 CB ASN A 16 3.489 -3.120 -4.797 1.00 0.00 C ATOM 196 CG ASN A 16 4.011 -4.107 -5.823 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.711 -3.730 -6.763 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.671 -5.378 -5.647 1.00 0.00 N ATOM 0 H ASN A 16 2.355 -2.202 -2.744 1.00 0.00 H new ATOM 0 HA ASN A 16 3.916 -4.591 -3.290 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.403 -3.061 -4.873 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.879 -2.127 -5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.992 -6.088 -6.306 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.089 -5.645 -4.853 1.00 0.00 H new ATOM 205 N GLU A 17 5.547 -2.837 -1.741 1.00 0.00 N ATOM 206 CA GLU A 17 6.832 -2.316 -1.290 1.00 0.00 C ATOM 207 C GLU A 17 7.432 -3.210 -0.209 1.00 0.00 C ATOM 208 O GLU A 17 8.626 -3.512 -0.229 1.00 0.00 O ATOM 209 CB GLU A 17 6.671 -0.891 -0.757 1.00 0.00 C ATOM 210 CG GLU A 17 5.989 0.052 -1.735 1.00 0.00 C ATOM 211 CD GLU A 17 6.771 0.220 -3.024 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.019 0.234 -2.962 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.137 0.338 -4.093 1.00 0.00 O ATOM 0 H GLU A 17 4.912 -3.104 -0.989 1.00 0.00 H new ATOM 0 HA GLU A 17 7.510 -2.302 -2.144 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.095 -0.921 0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.654 -0.493 -0.507 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.993 -0.327 -1.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.858 1.026 -1.264 1.00 0.00 H new ATOM 220 N CYS A 18 6.596 -3.630 0.735 1.00 0.00 N ATOM 221 CA CYS A 18 7.042 -4.488 1.826 1.00 0.00 C ATOM 222 C CYS A 18 6.226 -5.776 1.873 1.00 0.00 C ATOM 223 O CYS A 18 6.780 -6.874 1.905 1.00 0.00 O ATOM 224 CB CYS A 18 6.929 -3.751 3.162 1.00 0.00 C ATOM 225 SG CYS A 18 5.304 -2.981 3.451 1.00 0.00 S ATOM 0 H CYS A 18 5.605 -3.390 0.766 1.00 0.00 H new ATOM 0 HA CYS A 18 8.086 -4.746 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.136 -4.452 3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.698 -2.979 3.205 1.00 0.00 H new ATOM 0 HG CYS A 18 4.898 -2.403 2.360 1.00 0.00 H new ATOM 230 N GLY A 19 4.904 -5.633 1.877 1.00 0.00 N ATOM 231 CA GLY A 19 4.032 -6.792 1.920 1.00 0.00 C ATOM 232 C GLY A 19 2.990 -6.694 3.017 1.00 0.00 C ATOM 233 O GLY A 19 2.753 -7.656 3.747 1.00 0.00 O ATOM 0 H GLY A 19 4.421 -4.735 1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.532 -6.903 0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.632 -7.689 2.073 1.00 0.00 H new ATOM 237 N LYS A 20 2.366 -5.527 3.135 1.00 0.00 N ATOM 238 CA LYS A 20 1.344 -5.304 4.151 1.00 0.00 C ATOM 239 C LYS A 20 -0.020 -5.072 3.509 1.00 0.00 C ATOM 240 O LYS A 20 -0.122 -4.447 2.453 1.00 0.00 O ATOM 241 CB LYS A 20 1.718 -4.106 5.027 1.00 0.00 C ATOM 242 CG LYS A 20 1.184 -4.199 6.445 1.00 0.00 C ATOM 243 CD LYS A 20 2.037 -3.401 7.416 1.00 0.00 C ATOM 244 CE LYS A 20 1.383 -3.308 8.787 1.00 0.00 C ATOM 245 NZ LYS A 20 1.504 -4.583 9.546 1.00 0.00 N ATOM 0 H LYS A 20 2.550 -4.720 2.539 1.00 0.00 H new ATOM 0 HA LYS A 20 1.286 -6.197 4.774 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.804 -4.017 5.062 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.338 -3.195 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.158 -3.831 6.473 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.157 -5.243 6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.017 -3.869 7.510 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.199 -2.398 7.020 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.845 -2.501 9.356 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.330 -3.053 8.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.046 -4.479 10.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.041 -5.348 9.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.509 -4.813 9.680 1.00 0.00 H new ATOM 259 N VAL A 21 -1.066 -5.579 4.153 1.00 0.00 N ATOM 260 CA VAL A 21 -2.424 -5.424 3.646 1.00 0.00 C ATOM 261 C VAL A 21 -3.227 -4.457 4.510 1.00 0.00 C ATOM 262 O VAL A 21 -2.847 -4.158 5.642 1.00 0.00 O ATOM 263 CB VAL A 21 -3.160 -6.776 3.590 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.549 -7.672 2.523 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.130 -7.456 4.950 1.00 0.00 C ATOM 0 H VAL A 21 -0.999 -6.101 5.027 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.340 -5.021 2.637 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.201 -6.593 3.325 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.081 -8.623 2.498 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.628 -7.186 1.551 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.499 -7.850 2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.655 -8.410 4.892 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.096 -7.628 5.248 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.618 -6.818 5.687 1.00 0.00 H new ATOM 275 N PHE A 22 -4.339 -3.972 3.968 1.00 0.00 N ATOM 276 CA PHE A 22 -5.196 -3.038 4.689 1.00 0.00 C ATOM 277 C PHE A 22 -6.661 -3.243 4.314 1.00 0.00 C ATOM 278 O PHE A 22 -6.986 -3.511 3.157 1.00 0.00 O ATOM 279 CB PHE A 22 -4.778 -1.596 4.392 1.00 0.00 C ATOM 280 CG PHE A 22 -3.339 -1.311 4.712 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.344 -1.576 3.785 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.981 -0.778 5.940 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.018 -1.315 4.078 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.657 -0.514 6.238 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.675 -0.782 5.305 1.00 0.00 C ATOM 0 H PHE A 22 -4.668 -4.210 3.032 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.083 -3.229 5.756 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.956 -1.384 3.338 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.410 -0.918 4.965 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.607 -1.991 2.823 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.745 -0.566 6.673 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.251 -1.528 3.348 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.391 -0.099 7.199 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.360 -0.575 5.534 1.00 0.00 H new ATOM 295 N THR A 23 -7.542 -3.116 5.301 1.00 0.00 N ATOM 296 CA THR A 23 -8.971 -3.289 5.077 1.00 0.00 C ATOM 297 C THR A 23 -9.555 -2.106 4.313 1.00 0.00 C ATOM 298 O THR A 23 -10.701 -2.148 3.867 1.00 0.00 O ATOM 299 CB THR A 23 -9.733 -3.453 6.405 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.145 -3.451 6.165 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.377 -2.336 7.375 1.00 0.00 C ATOM 0 H THR A 23 -7.290 -2.894 6.264 1.00 0.00 H new ATOM 0 HA THR A 23 -9.090 -4.196 4.484 1.00 0.00 H new ATOM 0 HB THR A 23 -9.442 -4.405 6.849 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.322 -3.132 5.255 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.927 -2.473 8.306 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.307 -2.359 7.580 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.642 -1.374 6.935 1.00 0.00 H new ATOM 309 N GLN A 24 -8.758 -1.052 4.164 1.00 0.00 N ATOM 310 CA GLN A 24 -9.197 0.143 3.453 1.00 0.00 C ATOM 311 C GLN A 24 -8.124 0.623 2.481 1.00 0.00 C ATOM 312 O GLN A 24 -6.985 0.870 2.873 1.00 0.00 O ATOM 313 CB GLN A 24 -9.538 1.256 4.445 1.00 0.00 C ATOM 314 CG GLN A 24 -10.780 0.971 5.275 1.00 0.00 C ATOM 315 CD GLN A 24 -11.992 0.653 4.422 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.439 -0.493 4.362 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.530 1.667 3.756 1.00 0.00 N ATOM 0 H GLN A 24 -7.806 -1.002 4.526 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.090 -0.112 2.883 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.691 1.407 5.114 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.683 2.188 3.898 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.581 0.133 5.943 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.999 1.835 5.903 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.127 2.600 3.835 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.347 1.513 3.165 1.00 0.00 H new ATOM 326 N ASN A 25 -8.497 0.751 1.212 1.00 0.00 N ATOM 327 CA ASN A 25 -7.566 1.201 0.184 1.00 0.00 C ATOM 328 C ASN A 25 -6.853 2.478 0.616 1.00 0.00 C ATOM 329 O ASN A 25 -5.624 2.534 0.649 1.00 0.00 O ATOM 330 CB ASN A 25 -8.306 1.438 -1.135 1.00 0.00 C ATOM 331 CG ASN A 25 -7.555 2.378 -2.058 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.024 3.476 -2.361 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.382 1.951 -2.510 1.00 0.00 N ATOM 0 H ASN A 25 -9.437 0.550 0.871 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.819 0.421 0.039 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.459 0.484 -1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.293 1.850 -0.926 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.831 2.540 -3.134 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.032 1.034 -2.233 1.00 0.00 H new ATOM 340 N SER A 26 -7.633 3.502 0.949 1.00 0.00 N ATOM 341 CA SER A 26 -7.076 4.780 1.377 1.00 0.00 C ATOM 342 C SER A 26 -5.885 4.569 2.307 1.00 0.00 C ATOM 343 O SER A 26 -4.786 5.061 2.049 1.00 0.00 O ATOM 344 CB SER A 26 -8.147 5.616 2.081 1.00 0.00 C ATOM 345 OG SER A 26 -8.593 4.980 3.266 1.00 0.00 O ATOM 0 H SER A 26 -8.652 3.471 0.931 1.00 0.00 H new ATOM 0 HA SER A 26 -6.732 5.314 0.491 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.745 6.600 2.322 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.991 5.773 1.409 1.00 0.00 H new ATOM 0 HG SER A 26 -9.276 5.535 3.698 1.00 0.00 H new ATOM 351 N HIS A 27 -6.112 3.834 3.391 1.00 0.00 N ATOM 352 CA HIS A 27 -5.058 3.557 4.361 1.00 0.00 C ATOM 353 C HIS A 27 -3.798 3.053 3.665 1.00 0.00 C ATOM 354 O HIS A 27 -2.716 3.617 3.830 1.00 0.00 O ATOM 355 CB HIS A 27 -5.537 2.528 5.385 1.00 0.00 C ATOM 356 CG HIS A 27 -6.562 3.062 6.338 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.433 2.253 7.036 1.00 0.00 N ATOM 358 CD2 HIS A 27 -6.851 4.331 6.707 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.215 3.002 7.793 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.882 4.268 7.611 1.00 0.00 N ATOM 0 H HIS A 27 -7.016 3.420 3.620 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.818 4.487 4.877 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.955 1.671 4.858 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.679 2.166 5.952 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.361 5.227 6.356 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.994 2.641 8.449 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.320 5.068 8.068 1.00 0.00 H new ATOM 368 N LEU A 28 -3.945 1.986 2.887 1.00 0.00 N ATOM 369 CA LEU A 28 -2.819 1.404 2.165 1.00 0.00 C ATOM 370 C LEU A 28 -1.969 2.491 1.515 1.00 0.00 C ATOM 371 O LEU A 28 -0.781 2.625 1.810 1.00 0.00 O ATOM 372 CB LEU A 28 -3.320 0.427 1.101 1.00 0.00 C ATOM 373 CG LEU A 28 -2.269 -0.091 0.118 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.173 -0.844 0.855 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.916 -0.982 -0.933 1.00 0.00 C ATOM 0 H LEU A 28 -4.833 1.506 2.740 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.200 0.864 2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.770 -0.428 1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.112 0.915 0.532 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.818 0.764 -0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.435 -1.205 0.139 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.690 -0.177 1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.607 -1.691 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.154 -1.342 -1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.394 -1.832 -0.445 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.664 -0.411 -1.483 1.00 0.00 H new ATOM 387 N VAL A 29 -2.586 3.266 0.629 1.00 0.00 N ATOM 388 CA VAL A 29 -1.887 4.344 -0.061 1.00 0.00 C ATOM 389 C VAL A 29 -1.083 5.193 0.917 1.00 0.00 C ATOM 390 O VAL A 29 0.068 5.541 0.652 1.00 0.00 O ATOM 391 CB VAL A 29 -2.870 5.252 -0.824 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.131 6.415 -1.470 1.00 0.00 C ATOM 393 CG2 VAL A 29 -3.635 4.451 -1.867 1.00 0.00 C ATOM 0 H VAL A 29 -3.568 3.168 0.372 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.208 3.876 -0.774 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.589 5.659 -0.113 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.841 7.046 -2.005 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.633 7.003 -0.699 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.389 6.031 -2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.325 5.108 -2.396 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.933 4.014 -2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.196 3.656 -1.376 1.00 0.00 H new ATOM 403 N ARG A 30 -1.696 5.522 2.049 1.00 0.00 N ATOM 404 CA ARG A 30 -1.037 6.331 3.068 1.00 0.00 C ATOM 405 C ARG A 30 0.178 5.605 3.636 1.00 0.00 C ATOM 406 O ARG A 30 1.252 6.190 3.782 1.00 0.00 O ATOM 407 CB ARG A 30 -2.017 6.667 4.194 1.00 0.00 C ATOM 408 CG ARG A 30 -3.278 7.367 3.715 1.00 0.00 C ATOM 409 CD ARG A 30 -3.051 8.859 3.530 1.00 0.00 C ATOM 410 NE ARG A 30 -2.398 9.160 2.259 1.00 0.00 N ATOM 411 CZ ARG A 30 -1.700 10.268 2.035 1.00 0.00 C ATOM 412 NH1 ARG A 30 -1.565 11.175 2.993 1.00 0.00 N ATOM 413 NH2 ARG A 30 -1.135 10.470 0.852 1.00 0.00 N ATOM 0 H ARG A 30 -2.648 5.241 2.284 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.700 7.256 2.601 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.295 5.747 4.709 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.515 7.301 4.924 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.603 6.928 2.772 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.080 7.206 4.435 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.007 9.380 3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.440 9.237 4.350 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.482 8.482 1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.998 11.023 3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.029 12.025 2.819 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.236 9.774 0.113 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.599 11.321 0.681 1.00 0.00 H new ATOM 427 N HIS A 31 0.001 4.327 3.957 1.00 0.00 N ATOM 428 CA HIS A 31 1.084 3.520 4.510 1.00 0.00 C ATOM 429 C HIS A 31 2.344 3.645 3.658 1.00 0.00 C ATOM 430 O HIS A 31 3.434 3.883 4.178 1.00 0.00 O ATOM 431 CB HIS A 31 0.660 2.054 4.602 1.00 0.00 C ATOM 432 CG HIS A 31 1.808 1.094 4.540 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.507 0.684 5.656 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.377 0.460 3.488 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.458 -0.158 5.292 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.400 -0.312 3.981 1.00 0.00 N ATOM 0 H HIS A 31 -0.881 3.828 3.844 1.00 0.00 H new ATOM 0 HA HIS A 31 1.305 3.890 5.511 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.117 1.899 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.032 1.833 3.790 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.081 0.546 2.453 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.163 -0.639 5.954 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.015 -0.907 3.426 1.00 0.00 H new ATOM 444 N ARG A 32 2.186 3.483 2.349 1.00 0.00 N ATOM 445 CA ARG A 32 3.311 3.576 1.426 1.00 0.00 C ATOM 446 C ARG A 32 4.241 4.722 1.816 1.00 0.00 C ATOM 447 O ARG A 32 5.427 4.711 1.490 1.00 0.00 O ATOM 448 CB ARG A 32 2.810 3.777 -0.005 1.00 0.00 C ATOM 449 CG ARG A 32 2.413 2.484 -0.698 1.00 0.00 C ATOM 450 CD ARG A 32 1.441 2.739 -1.839 1.00 0.00 C ATOM 451 NE ARG A 32 2.091 3.381 -2.979 1.00 0.00 N ATOM 452 CZ ARG A 32 1.436 4.074 -3.903 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.120 4.215 -3.823 1.00 0.00 N ATOM 454 NH2 ARG A 32 2.098 4.629 -4.911 1.00 0.00 N ATOM 0 H ARG A 32 1.290 3.287 1.903 1.00 0.00 H new ATOM 0 HA ARG A 32 3.870 2.642 1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.952 4.449 0.010 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.589 4.268 -0.588 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.304 1.987 -1.082 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.957 1.807 0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.000 1.794 -2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.624 3.369 -1.486 1.00 0.00 H new ATOM 0 HE ARG A 32 3.103 3.292 -3.070 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.392 3.790 -3.050 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.380 4.748 -4.535 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.110 4.523 -4.976 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.594 5.161 -5.620 1.00 0.00 H new ATOM 468 N GLY A 33 3.692 5.710 2.517 1.00 0.00 N ATOM 469 CA GLY A 33 4.486 6.849 2.939 1.00 0.00 C ATOM 470 C GLY A 33 5.728 6.439 3.706 1.00 0.00 C ATOM 471 O GLY A 33 6.806 6.994 3.497 1.00 0.00 O ATOM 0 H GLY A 33 2.712 5.742 2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.778 7.428 2.063 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.876 7.502 3.564 1.00 0.00 H new ATOM 475 N ILE A 34 5.576 5.465 4.597 1.00 0.00 N ATOM 476 CA ILE A 34 6.694 4.981 5.398 1.00 0.00 C ATOM 477 C ILE A 34 7.880 4.607 4.516 1.00 0.00 C ATOM 478 O ILE A 34 9.008 4.482 4.994 1.00 0.00 O ATOM 479 CB ILE A 34 6.293 3.759 6.245 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.000 2.559 5.342 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.083 4.087 7.108 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.300 1.227 5.992 1.00 0.00 C ATOM 0 H ILE A 34 4.690 4.995 4.782 1.00 0.00 H new ATOM 0 HA ILE A 34 6.981 5.795 6.064 1.00 0.00 H new ATOM 0 HB ILE A 34 7.124 3.502 6.901 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.950 2.583 5.049 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.588 2.649 4.429 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.811 3.214 7.701 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.324 4.916 7.773 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.245 4.366 6.469 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.069 0.422 5.295 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.355 1.183 6.261 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.692 1.115 6.890 1.00 0.00 H new ATOM 494 N HIS A 35 7.619 4.431 3.224 1.00 0.00 N ATOM 495 CA HIS A 35 8.666 4.074 2.274 1.00 0.00 C ATOM 496 C HIS A 35 9.335 5.322 1.708 1.00 0.00 C ATOM 497 O HIS A 35 10.561 5.440 1.714 1.00 0.00 O ATOM 498 CB HIS A 35 8.086 3.232 1.137 1.00 0.00 C ATOM 499 CG HIS A 35 7.569 1.899 1.581 1.00 0.00 C ATOM 500 ND1 HIS A 35 6.430 1.562 2.230 1.00 0.00 N flip ATOM 501 CD2 HIS A 35 8.252 0.719 1.371 1.00 0.00 C flip ATOM 502 CE1 HIS A 35 6.445 0.199 2.397 1.00 0.00 C flip ATOM 503 NE2 HIS A 35 7.555 -0.286 1.870 1.00 0.00 N flip ATOM 0 H HIS A 35 6.691 4.530 2.812 1.00 0.00 H new ATOM 0 HA HIS A 35 9.418 3.489 2.803 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.276 3.786 0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.855 3.080 0.380 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.208 0.631 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.674 -0.382 2.881 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.827 -1.269 1.852 1.00 0.00 H new