USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 12 ASN : amide:sc= -0.294 X(o=-0.29,f=0.034) USER MOD Set 1.2: A 31 TYR OH : rot 30:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -1.99 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.1) USER MOD Single : A 28 MET CE :methyl 159:sc= -1.6 (180deg=-2.06!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -4.687 -0.850 6.398 1.00 0.00 N ATOM 99 CA ASN A 8 -4.160 -1.813 5.437 1.00 0.00 C ATOM 100 C ASN A 8 -5.231 -2.211 4.421 1.00 0.00 C ATOM 101 O ASN A 8 -6.235 -2.826 4.778 1.00 0.00 O ATOM 102 CB ASN A 8 -3.645 -3.059 6.163 1.00 0.00 C ATOM 103 CG ASN A 8 -2.446 -2.761 7.043 1.00 0.00 C ATOM 104 OD1 ASN A 8 -1.741 -1.774 6.837 1.00 0.00 O ATOM 105 ND2 ASN A 8 -2.212 -3.616 8.030 1.00 0.00 N ATOM 0 HA ASN A 8 -3.334 -1.342 4.904 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.445 -3.477 6.773 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.374 -3.818 5.429 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.420 -3.468 8.656 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.824 -4.421 8.163 1.00 0.00 H new ATOM 112 N PRO A 9 -5.035 -1.865 3.134 1.00 0.00 N ATOM 113 CA PRO A 9 -5.995 -2.196 2.076 1.00 0.00 C ATOM 114 C PRO A 9 -6.087 -3.698 1.833 1.00 0.00 C ATOM 115 O PRO A 9 -7.180 -4.250 1.695 1.00 0.00 O ATOM 116 CB PRO A 9 -5.431 -1.484 0.842 1.00 0.00 C ATOM 117 CG PRO A 9 -3.977 -1.327 1.124 1.00 0.00 C ATOM 118 CD PRO A 9 -3.867 -1.133 2.611 1.00 0.00 C ATOM 0 HA PRO A 9 -7.008 -1.886 2.332 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.597 -2.069 -0.063 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.911 -0.517 0.689 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.419 -2.206 0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.564 -0.473 0.587 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.932 -1.535 3.001 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.898 -0.078 2.883 1.00 0.00 H new ATOM 126 N CYS A 10 -4.934 -4.357 1.781 1.00 0.00 N ATOM 127 CA CYS A 10 -4.883 -5.794 1.556 1.00 0.00 C ATOM 128 C CYS A 10 -5.553 -6.549 2.700 1.00 0.00 C ATOM 129 O CYS A 10 -5.323 -6.250 3.872 1.00 0.00 O ATOM 130 CB CYS A 10 -3.431 -6.253 1.405 1.00 0.00 C ATOM 131 SG CYS A 10 -2.626 -5.673 -0.126 1.00 0.00 S ATOM 0 H CYS A 10 -4.021 -3.916 1.892 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.425 -6.014 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.858 -5.899 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.400 -7.342 1.429 1.00 0.00 H new ATOM 136 N GLN A 11 -6.377 -7.533 2.351 1.00 0.00 N ATOM 137 CA GLN A 11 -7.071 -8.336 3.351 1.00 0.00 C ATOM 138 C GLN A 11 -6.262 -9.577 3.691 1.00 0.00 C ATOM 139 O GLN A 11 -6.791 -10.684 3.780 1.00 0.00 O ATOM 140 CB GLN A 11 -8.465 -8.730 2.856 1.00 0.00 C ATOM 141 CG GLN A 11 -9.248 -7.573 2.257 1.00 0.00 C ATOM 142 CD GLN A 11 -10.079 -6.835 3.287 1.00 0.00 C ATOM 143 OE1 GLN A 11 -9.562 -6.374 4.304 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.377 -6.721 3.029 1.00 0.00 N ATOM 0 H GLN A 11 -6.580 -7.792 1.386 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.183 -7.735 4.253 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.367 -9.517 2.108 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.032 -9.149 3.687 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.555 -6.875 1.787 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.902 -7.950 1.471 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -11.764 -7.119 2.173 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -11.987 -6.236 3.687 1.00 0.00 H new ATOM 153 N ASN A 12 -4.970 -9.368 3.880 1.00 0.00 N ATOM 154 CA ASN A 12 -4.048 -10.440 4.212 1.00 0.00 C ATOM 155 C ASN A 12 -2.894 -9.890 5.045 1.00 0.00 C ATOM 156 O ASN A 12 -2.999 -8.804 5.615 1.00 0.00 O ATOM 157 CB ASN A 12 -3.530 -11.090 2.926 1.00 0.00 C ATOM 158 CG ASN A 12 -4.401 -12.245 2.471 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.398 -13.318 3.076 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.153 -12.031 1.397 1.00 0.00 N ATOM 0 H ASN A 12 -4.531 -8.450 3.808 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.565 -11.198 4.800 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.484 -10.340 2.136 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.513 -11.447 3.087 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.759 -12.771 1.043 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.124 -11.126 0.926 1.00 0.00 H new ATOM 167 N ASP A 13 -1.791 -10.627 5.112 1.00 0.00 N ATOM 168 CA ASP A 13 -0.629 -10.185 5.872 1.00 0.00 C ATOM 169 C ASP A 13 0.310 -9.360 4.992 1.00 0.00 C ATOM 170 O ASP A 13 1.532 -9.466 5.105 1.00 0.00 O ATOM 171 CB ASP A 13 0.117 -11.388 6.450 1.00 0.00 C ATOM 172 CG ASP A 13 -0.442 -11.825 7.790 1.00 0.00 C ATOM 173 OD1 ASP A 13 -0.694 -10.948 8.644 1.00 0.00 O ATOM 174 OD2 ASP A 13 -0.629 -13.045 7.986 1.00 0.00 O ATOM 0 H ASP A 13 -1.678 -11.530 4.651 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.977 -9.557 6.692 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.060 -12.219 5.747 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.172 -11.138 6.563 1.00 0.00 H new ATOM 179 N ALA A 14 -0.266 -8.542 4.111 1.00 0.00 N ATOM 180 CA ALA A 14 0.512 -7.711 3.213 1.00 0.00 C ATOM 181 C ALA A 14 0.985 -6.438 3.906 1.00 0.00 C ATOM 182 O ALA A 14 0.749 -6.242 5.098 1.00 0.00 O ATOM 183 CB ALA A 14 -0.326 -7.372 1.995 1.00 0.00 C ATOM 0 H ALA A 14 -1.276 -8.442 4.005 1.00 0.00 H new ATOM 0 HA ALA A 14 1.399 -8.264 2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.255 -6.747 1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.615 -8.291 1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.221 -6.834 2.307 1.00 0.00 H new ATOM 189 N THR A 15 1.650 -5.577 3.147 1.00 0.00 N ATOM 190 CA THR A 15 2.157 -4.317 3.676 1.00 0.00 C ATOM 191 C THR A 15 1.585 -3.140 2.892 1.00 0.00 C ATOM 192 O THR A 15 1.403 -3.221 1.678 1.00 0.00 O ATOM 193 CB THR A 15 3.687 -4.302 3.622 1.00 0.00 C ATOM 194 OG1 THR A 15 4.225 -5.285 4.485 1.00 0.00 O ATOM 195 CG2 THR A 15 4.297 -2.974 4.013 1.00 0.00 C ATOM 0 H THR A 15 1.852 -5.729 2.159 1.00 0.00 H new ATOM 0 HA THR A 15 1.842 -4.222 4.715 1.00 0.00 H new ATOM 0 HB THR A 15 3.936 -4.502 2.580 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.204 -5.263 4.437 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.383 -3.040 3.951 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.941 -2.197 3.336 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.007 -2.727 5.034 1.00 0.00 H new ATOM 202 N CYS A 16 1.296 -2.049 3.594 1.00 0.00 N ATOM 203 CA CYS A 16 0.738 -0.863 2.957 1.00 0.00 C ATOM 204 C CYS A 16 1.793 0.225 2.790 1.00 0.00 C ATOM 205 O CYS A 16 2.254 0.815 3.768 1.00 0.00 O ATOM 206 CB CYS A 16 -0.438 -0.323 3.772 1.00 0.00 C ATOM 207 SG CYS A 16 -1.447 0.912 2.889 1.00 0.00 S ATOM 0 H CYS A 16 1.439 -1.962 4.600 1.00 0.00 H new ATOM 0 HA CYS A 16 0.386 -1.154 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.077 -1.156 4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.056 0.124 4.690 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.418 1.308 3.657 1.00 0.00 H new ATOM 212 N LEU A 17 2.165 0.491 1.542 1.00 0.00 N ATOM 213 CA LEU A 17 3.157 1.515 1.240 1.00 0.00 C ATOM 214 C LEU A 17 2.498 2.707 0.551 1.00 0.00 C ATOM 215 O LEU A 17 2.811 3.029 -0.595 1.00 0.00 O ATOM 216 CB LEU A 17 4.268 0.936 0.358 1.00 0.00 C ATOM 217 CG LEU A 17 5.532 0.513 1.107 1.00 0.00 C ATOM 218 CD1 LEU A 17 6.565 -0.045 0.138 1.00 0.00 C ATOM 219 CD2 LEU A 17 6.107 1.688 1.884 1.00 0.00 C ATOM 0 H LEU A 17 1.793 0.010 0.723 1.00 0.00 H new ATOM 0 HA LEU A 17 3.599 1.857 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.874 0.072 -0.176 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.540 1.678 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 17 5.268 -0.272 1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.458 -0.341 0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.151 -0.913 -0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.827 0.719 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.006 1.370 2.412 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.357 2.493 1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.370 2.043 2.604 1.00 0.00 H new ATOM 231 N ASP A 18 1.574 3.350 1.259 1.00 0.00 N ATOM 232 CA ASP A 18 0.860 4.500 0.719 1.00 0.00 C ATOM 233 C ASP A 18 1.643 5.789 0.944 1.00 0.00 C ATOM 234 O ASP A 18 2.264 5.977 1.992 1.00 0.00 O ATOM 235 CB ASP A 18 -0.529 4.605 1.359 1.00 0.00 C ATOM 236 CG ASP A 18 -0.468 4.972 2.829 1.00 0.00 C ATOM 237 OD1 ASP A 18 0.422 4.455 3.534 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.312 5.779 3.274 1.00 0.00 O ATOM 0 H ASP A 18 1.303 3.093 2.208 1.00 0.00 H new ATOM 0 HA ASP A 18 0.748 4.357 -0.356 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.115 5.353 0.826 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.049 3.654 1.247 1.00 0.00 H new ATOM 243 N GLN A 19 1.607 6.676 -0.045 1.00 0.00 N ATOM 244 CA GLN A 19 2.312 7.949 0.042 1.00 0.00 C ATOM 245 C GLN A 19 1.433 9.088 -0.468 1.00 0.00 C ATOM 246 O GLN A 19 0.231 8.915 -0.670 1.00 0.00 O ATOM 247 CB GLN A 19 3.613 7.892 -0.762 1.00 0.00 C ATOM 248 CG GLN A 19 4.411 6.618 -0.539 1.00 0.00 C ATOM 249 CD GLN A 19 5.574 6.484 -1.501 1.00 0.00 C ATOM 250 OE1 GLN A 19 6.669 6.986 -1.243 1.00 0.00 O ATOM 251 NE2 GLN A 19 5.343 5.805 -2.618 1.00 0.00 N ATOM 0 H GLN A 19 1.096 6.536 -0.917 1.00 0.00 H new ATOM 0 HA GLN A 19 2.551 8.136 1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.379 7.983 -1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.232 8.749 -0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.787 6.603 0.484 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.752 5.757 -0.649 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.420 5.406 -2.791 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.088 5.682 -3.304 1.00 0.00 H new ATOM 260 N ILE A 20 2.040 10.252 -0.675 1.00 0.00 N ATOM 261 CA ILE A 20 1.311 11.417 -1.161 1.00 0.00 C ATOM 262 C ILE A 20 0.654 11.132 -2.508 1.00 0.00 C ATOM 263 O ILE A 20 1.325 11.071 -3.537 1.00 0.00 O ATOM 264 CB ILE A 20 2.236 12.643 -1.304 1.00 0.00 C ATOM 265 CG1 ILE A 20 3.074 12.828 -0.037 1.00 0.00 C ATOM 266 CG2 ILE A 20 1.418 13.892 -1.596 1.00 0.00 C ATOM 267 CD1 ILE A 20 4.501 12.348 -0.182 1.00 0.00 C ATOM 0 H ILE A 20 3.034 10.413 -0.514 1.00 0.00 H new ATOM 0 HA ILE A 20 0.541 11.637 -0.422 1.00 0.00 H new ATOM 0 HB ILE A 20 2.913 12.474 -2.141 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.080 13.884 0.234 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.600 12.291 0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.085 14.749 -1.694 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.864 13.755 -2.525 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.719 14.068 -0.779 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.036 12.510 0.754 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.505 11.285 -0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.992 12.903 -0.981 1.00 0.00 H new ATOM 279 N GLY A 21 -0.664 10.960 -2.491 1.00 0.00 N ATOM 280 CA GLY A 21 -1.391 10.683 -3.716 1.00 0.00 C ATOM 281 C GLY A 21 -1.859 9.243 -3.800 1.00 0.00 C ATOM 282 O GLY A 21 -2.831 8.860 -3.146 1.00 0.00 O ATOM 0 H GLY A 21 -1.241 11.007 -1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.253 11.346 -3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.753 10.905 -4.572 1.00 0.00 H new ATOM 286 N GLU A 22 -1.168 8.443 -4.605 1.00 0.00 N ATOM 287 CA GLU A 22 -1.518 7.037 -4.771 1.00 0.00 C ATOM 288 C GLU A 22 -0.713 6.162 -3.818 1.00 0.00 C ATOM 289 O GLU A 22 0.363 6.548 -3.362 1.00 0.00 O ATOM 290 CB GLU A 22 -1.274 6.597 -6.215 1.00 0.00 C ATOM 291 CG GLU A 22 -2.209 7.253 -7.219 1.00 0.00 C ATOM 292 CD GLU A 22 -1.944 6.804 -8.643 1.00 0.00 C ATOM 293 OE1 GLU A 22 -1.933 5.579 -8.886 1.00 0.00 O ATOM 294 OE2 GLU A 22 -1.750 7.677 -9.514 1.00 0.00 O ATOM 0 H GLU A 22 -0.362 8.744 -5.153 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.576 6.921 -4.537 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.244 6.827 -6.487 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.387 5.515 -6.280 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.241 7.021 -6.955 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.100 8.336 -7.157 1.00 0.00 H new ATOM 301 N PHE A 23 -1.242 4.980 -3.518 1.00 0.00 N ATOM 302 CA PHE A 23 -0.570 4.049 -2.617 1.00 0.00 C ATOM 303 C PHE A 23 -0.270 2.729 -3.320 1.00 0.00 C ATOM 304 O PHE A 23 -0.727 2.492 -4.438 1.00 0.00 O ATOM 305 CB PHE A 23 -1.429 3.799 -1.376 1.00 0.00 C ATOM 306 CG PHE A 23 -2.718 3.084 -1.664 1.00 0.00 C ATOM 307 CD1 PHE A 23 -3.761 3.739 -2.298 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.887 1.759 -1.298 1.00 0.00 C ATOM 309 CE1 PHE A 23 -4.948 3.085 -2.564 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.072 1.099 -1.561 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.104 1.763 -2.194 1.00 0.00 C ATOM 0 H PHE A 23 -2.133 4.644 -3.885 1.00 0.00 H new ATOM 0 HA PHE A 23 0.375 4.497 -2.311 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.853 3.215 -0.659 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.653 4.755 -0.902 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.645 4.773 -2.588 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.083 1.236 -0.801 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.753 3.606 -3.061 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.191 0.065 -1.272 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.032 1.250 -2.400 1.00 0.00 H new ATOM 321 N GLN A 24 0.503 1.873 -2.659 1.00 0.00 N ATOM 322 CA GLN A 24 0.864 0.579 -3.222 1.00 0.00 C ATOM 323 C GLN A 24 1.007 -0.475 -2.127 1.00 0.00 C ATOM 324 O GLN A 24 1.868 -0.362 -1.254 1.00 0.00 O ATOM 325 CB GLN A 24 2.168 0.690 -4.013 1.00 0.00 C ATOM 326 CG GLN A 24 2.183 -0.149 -5.281 1.00 0.00 C ATOM 327 CD GLN A 24 2.350 0.690 -6.535 1.00 0.00 C ATOM 328 OE1 GLN A 24 1.653 0.486 -7.529 1.00 0.00 O ATOM 329 NE2 GLN A 24 3.277 1.638 -6.492 1.00 0.00 N ATOM 0 H GLN A 24 0.891 2.053 -1.733 1.00 0.00 H new ATOM 0 HA GLN A 24 0.064 0.269 -3.894 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.336 1.734 -4.276 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.997 0.385 -3.375 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.995 -0.874 -5.223 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.254 -0.715 -5.348 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.831 1.771 -5.646 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.435 2.234 -7.305 1.00 0.00 H new ATOM 338 N CYS A 25 0.162 -1.497 -2.184 1.00 0.00 N ATOM 339 CA CYS A 25 0.194 -2.575 -1.202 1.00 0.00 C ATOM 340 C CYS A 25 1.131 -3.690 -1.659 1.00 0.00 C ATOM 341 O CYS A 25 1.066 -4.136 -2.805 1.00 0.00 O ATOM 342 CB CYS A 25 -1.215 -3.130 -0.979 1.00 0.00 C ATOM 343 SG CYS A 25 -1.381 -4.192 0.492 1.00 0.00 S ATOM 0 H CYS A 25 -0.555 -1.602 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 25 0.568 -2.172 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.911 -2.296 -0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.511 -3.700 -1.859 1.00 0.00 H new ATOM 348 N ILE A 26 2.001 -4.133 -0.759 1.00 0.00 N ATOM 349 CA ILE A 26 2.950 -5.195 -1.075 1.00 0.00 C ATOM 350 C ILE A 26 2.360 -6.566 -0.765 1.00 0.00 C ATOM 351 O ILE A 26 2.373 -7.015 0.380 1.00 0.00 O ATOM 352 CB ILE A 26 4.269 -5.025 -0.296 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.808 -3.603 -0.461 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.297 -6.043 -0.767 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.194 -2.610 0.504 1.00 0.00 C ATOM 0 H ILE A 26 2.069 -3.775 0.193 1.00 0.00 H new ATOM 0 HA ILE A 26 3.160 -5.125 -2.142 1.00 0.00 H new ATOM 0 HB ILE A 26 4.072 -5.197 0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.889 -3.614 -0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.622 -3.268 -1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.223 -5.910 -0.208 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.914 -7.050 -0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.491 -5.899 -1.830 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.622 -1.622 0.331 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.116 -2.571 0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.402 -2.921 1.528 1.00 0.00 H new ATOM 367 N CYS A 27 1.840 -7.223 -1.796 1.00 0.00 N ATOM 368 CA CYS A 27 1.239 -8.542 -1.637 1.00 0.00 C ATOM 369 C CYS A 27 2.306 -9.631 -1.609 1.00 0.00 C ATOM 370 O CYS A 27 3.487 -9.368 -1.832 1.00 0.00 O ATOM 371 CB CYS A 27 0.246 -8.812 -2.769 1.00 0.00 C ATOM 372 SG CYS A 27 -1.191 -9.822 -2.276 1.00 0.00 S ATOM 0 H CYS A 27 1.823 -6.864 -2.750 1.00 0.00 H new ATOM 0 HA CYS A 27 0.709 -8.558 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.111 -7.859 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.768 -9.315 -3.583 1.00 0.00 H new ATOM 377 N MET A 28 1.877 -10.859 -1.329 1.00 0.00 N ATOM 378 CA MET A 28 2.787 -11.995 -1.267 1.00 0.00 C ATOM 379 C MET A 28 3.213 -12.435 -2.666 1.00 0.00 C ATOM 380 O MET A 28 2.433 -12.353 -3.614 1.00 0.00 O ATOM 381 CB MET A 28 2.121 -13.160 -0.534 1.00 0.00 C ATOM 382 CG MET A 28 1.488 -12.761 0.789 1.00 0.00 C ATOM 383 SD MET A 28 0.127 -13.846 1.263 1.00 0.00 S ATOM 384 CE MET A 28 -0.569 -12.933 2.637 1.00 0.00 C ATOM 0 H MET A 28 0.902 -11.091 -1.141 1.00 0.00 H new ATOM 0 HA MET A 28 3.678 -11.687 -0.720 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.356 -13.594 -1.178 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.864 -13.937 -0.353 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.248 -12.776 1.570 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.123 -11.736 0.718 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.599 -13.250 2.800 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.016 -13.126 3.536 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.549 -11.867 2.413 1.00 0.00 H new ATOM 394 N PRO A 29 4.462 -12.914 -2.814 1.00 0.00 N ATOM 395 CA PRO A 29 4.984 -13.370 -4.106 1.00 0.00 C ATOM 396 C PRO A 29 4.094 -14.429 -4.746 1.00 0.00 C ATOM 397 O PRO A 29 3.947 -15.531 -4.217 1.00 0.00 O ATOM 398 CB PRO A 29 6.351 -13.963 -3.754 1.00 0.00 C ATOM 399 CG PRO A 29 6.741 -13.297 -2.481 1.00 0.00 C ATOM 400 CD PRO A 29 5.460 -13.049 -1.736 1.00 0.00 C ATOM 0 HA PRO A 29 5.034 -12.559 -4.833 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.293 -15.045 -3.632 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.080 -13.769 -4.541 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.414 -13.928 -1.901 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.267 -12.362 -2.675 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.219 -13.873 -1.065 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.517 -12.148 -1.126 1.00 0.00 H new ATOM 408 N GLY A 30 3.502 -14.089 -5.885 1.00 0.00 N ATOM 409 CA GLY A 30 2.634 -15.024 -6.577 1.00 0.00 C ATOM 410 C GLY A 30 1.207 -14.988 -6.062 1.00 0.00 C ATOM 411 O GLY A 30 0.443 -15.931 -6.267 1.00 0.00 O ATOM 0 H GLY A 30 3.607 -13.183 -6.342 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.637 -14.796 -7.643 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.031 -16.033 -6.466 1.00 0.00 H new ATOM 415 N TYR A 31 0.845 -13.899 -5.391 1.00 0.00 N ATOM 416 CA TYR A 31 -0.499 -13.747 -4.849 1.00 0.00 C ATOM 417 C TYR A 31 -1.328 -12.824 -5.735 1.00 0.00 C ATOM 418 O TYR A 31 -0.918 -11.703 -6.037 1.00 0.00 O ATOM 419 CB TYR A 31 -0.433 -13.190 -3.424 1.00 0.00 C ATOM 420 CG TYR A 31 -1.566 -13.650 -2.533 1.00 0.00 C ATOM 421 CD1 TYR A 31 -1.508 -14.875 -1.881 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.694 -12.859 -2.341 1.00 0.00 C ATOM 423 CE1 TYR A 31 -2.538 -15.300 -1.065 1.00 0.00 C ATOM 424 CE2 TYR A 31 -3.728 -13.278 -1.525 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.645 -14.499 -0.889 1.00 0.00 C ATOM 426 OH TYR A 31 -4.673 -14.918 -0.076 1.00 0.00 O ATOM 0 H TYR A 31 1.464 -13.109 -5.210 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.977 -14.726 -4.823 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.514 -13.485 -2.972 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.439 -12.101 -3.469 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.642 -15.506 -2.014 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.763 -11.902 -2.837 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.476 -16.256 -0.567 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.597 -12.652 -1.386 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.316 -15.493 0.633 1.00 0.00 H new ATOM 436 N GLU A 32 -2.494 -13.302 -6.161 1.00 0.00 N ATOM 437 CA GLU A 32 -3.370 -12.517 -7.023 1.00 0.00 C ATOM 438 C GLU A 32 -4.340 -11.673 -6.201 1.00 0.00 C ATOM 439 O GLU A 32 -4.591 -11.961 -5.032 1.00 0.00 O ATOM 440 CB GLU A 32 -4.149 -13.435 -7.966 1.00 0.00 C ATOM 441 CG GLU A 32 -4.574 -12.760 -9.261 1.00 0.00 C ATOM 442 CD GLU A 32 -4.551 -13.705 -10.446 1.00 0.00 C ATOM 443 OE1 GLU A 32 -5.569 -14.387 -10.682 1.00 0.00 O ATOM 444 OE2 GLU A 32 -3.512 -13.760 -11.139 1.00 0.00 O ATOM 0 H GLU A 32 -2.853 -14.227 -5.924 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.745 -11.845 -7.612 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.535 -14.303 -8.204 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.036 -13.803 -7.450 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.579 -12.356 -9.143 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.913 -11.917 -9.461 1.00 0.00 H new ATOM 451 N GLY A 33 -4.878 -10.629 -6.825 1.00 0.00 N ATOM 452 CA GLY A 33 -5.812 -9.754 -6.140 1.00 0.00 C ATOM 453 C GLY A 33 -5.263 -8.352 -5.955 1.00 0.00 C ATOM 454 O GLY A 33 -4.134 -8.177 -5.496 1.00 0.00 O ATOM 0 H GLY A 33 -4.683 -10.374 -7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.742 -9.705 -6.707 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.054 -10.178 -5.165 1.00 0.00 H new ATOM 458 N VAL A 34 -6.063 -7.353 -6.312 1.00 0.00 N ATOM 459 CA VAL A 34 -5.651 -5.960 -6.182 1.00 0.00 C ATOM 460 C VAL A 34 -5.199 -5.653 -4.757 1.00 0.00 C ATOM 461 O VAL A 34 -4.320 -4.819 -4.538 1.00 0.00 O ATOM 462 CB VAL A 34 -6.791 -4.999 -6.572 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.346 -3.547 -6.454 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.269 -5.304 -7.981 1.00 0.00 C ATOM 0 H VAL A 34 -7.000 -7.482 -6.694 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.814 -5.810 -6.864 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.621 -5.148 -5.881 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.169 -2.890 -6.735 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.051 -3.339 -5.425 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.499 -3.371 -7.117 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.075 -4.620 -8.248 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.442 -5.181 -8.680 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.634 -6.330 -8.027 1.00 0.00 H new ATOM 474 N TYR A 35 -5.805 -6.337 -3.793 1.00 0.00 N ATOM 475 CA TYR A 35 -5.466 -6.141 -2.388 1.00 0.00 C ATOM 476 C TYR A 35 -5.362 -7.482 -1.665 1.00 0.00 C ATOM 477 O TYR A 35 -5.985 -7.687 -0.624 1.00 0.00 O ATOM 478 CB TYR A 35 -6.512 -5.256 -1.712 1.00 0.00 C ATOM 479 CG TYR A 35 -6.775 -3.964 -2.450 1.00 0.00 C ATOM 480 CD1 TYR A 35 -5.784 -2.997 -2.566 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.010 -3.713 -3.032 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.020 -1.813 -3.240 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.254 -2.533 -3.706 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.256 -1.586 -3.808 1.00 0.00 C ATOM 485 OH TYR A 35 -7.495 -0.410 -4.478 1.00 0.00 O ATOM 0 H TYR A 35 -6.533 -7.032 -3.958 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.496 -5.646 -2.334 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.445 -5.812 -1.625 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.182 -5.026 -0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.815 -3.173 -2.123 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.793 -4.453 -2.956 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.241 -1.070 -3.321 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.221 -2.352 -4.151 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.414 -0.409 -4.819 1.00 0.00 H new ATOM 495 N CYS A 36 -4.572 -8.393 -2.228 1.00 0.00 N ATOM 496 CA CYS A 36 -4.384 -9.717 -1.640 1.00 0.00 C ATOM 497 C CYS A 36 -5.724 -10.373 -1.322 1.00 0.00 C ATOM 498 O CYS A 36 -6.320 -10.113 -0.277 1.00 0.00 O ATOM 499 CB CYS A 36 -3.544 -9.620 -0.367 1.00 0.00 C ATOM 500 SG CYS A 36 -1.895 -8.890 -0.616 1.00 0.00 S ATOM 0 H CYS A 36 -4.051 -8.239 -3.091 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.861 -10.334 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.086 -9.024 0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.427 -10.618 0.055 1.00 0.00 H new ATOM 505 N GLU A 37 -6.194 -11.227 -2.225 1.00 0.00 N ATOM 506 CA GLU A 37 -7.464 -11.917 -2.024 1.00 0.00 C ATOM 507 C GLU A 37 -7.693 -12.989 -3.089 1.00 0.00 C ATOM 508 O GLU A 37 -8.288 -14.030 -2.809 1.00 0.00 O ATOM 509 CB GLU A 37 -8.619 -10.912 -2.030 1.00 0.00 C ATOM 510 CG GLU A 37 -8.792 -10.182 -3.353 1.00 0.00 C ATOM 511 CD GLU A 37 -8.677 -8.677 -3.209 1.00 0.00 C ATOM 512 OE1 GLU A 37 -9.502 -8.084 -2.483 1.00 0.00 O ATOM 513 OE2 GLU A 37 -7.760 -8.092 -3.822 1.00 0.00 O ATOM 0 H GLU A 37 -5.719 -11.457 -3.098 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.425 -12.412 -1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.545 -11.435 -1.791 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.454 -10.179 -1.240 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.040 -10.534 -4.059 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.766 -10.429 -3.775 1.00 0.00 H new ATOM 520 N ILE A 38 -7.219 -12.735 -4.304 1.00 0.00 N ATOM 521 CA ILE A 38 -7.381 -13.687 -5.396 1.00 0.00 C ATOM 522 C ILE A 38 -6.207 -14.658 -5.453 1.00 0.00 C ATOM 523 O ILE A 38 -6.112 -15.583 -4.646 1.00 0.00 O ATOM 524 CB ILE A 38 -7.513 -12.967 -6.753 1.00 0.00 C ATOM 525 CG1 ILE A 38 -8.653 -11.949 -6.700 1.00 0.00 C ATOM 526 CG2 ILE A 38 -7.747 -13.972 -7.874 1.00 0.00 C ATOM 527 CD1 ILE A 38 -9.948 -12.524 -6.167 1.00 0.00 C ATOM 0 H ILE A 38 -6.721 -11.881 -4.557 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.298 -14.244 -5.202 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.582 -12.439 -6.958 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.352 -11.110 -6.073 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -8.824 -11.554 -7.701 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -7.837 -13.444 -8.823 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.907 -14.665 -7.923 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.664 -14.527 -7.679 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.714 -11.748 -6.157 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.272 -13.345 -6.807 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.792 -12.893 -5.153 1.00 0.00 H new