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= 0.053 K(o=-1.7,f=-4.3) USER MOD Set 1.2: A 28 MET CE :methyl 147:sc= -1.8 (180deg=-3.62!) USER MOD Set 1.3: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.79 K(o=-1.8,f=-12!) USER MOD Single : A 11 GLN : amide:sc= -0.262 K(o=-0.26,f=-2.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.0247 USER MOD Single : A 19 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.081) USER MOD Single : A 24 GLN : amide:sc= -1.91 K(o=-1.9,f=-1.3) USER MOD Single : A 35 TYR OH : rot -28:sc= 0.0694 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -5.337 -1.061 6.152 1.00 0.00 N ATOM 99 CA ASN A 8 -4.710 -1.879 5.120 1.00 0.00 C ATOM 100 C ASN A 8 -5.742 -2.353 4.098 1.00 0.00 C ATOM 101 O ASN A 8 -6.681 -3.071 4.442 1.00 0.00 O ATOM 102 CB ASN A 8 -4.014 -3.086 5.754 1.00 0.00 C ATOM 103 CG ASN A 8 -3.222 -3.893 4.745 1.00 0.00 C ATOM 104 OD1 ASN A 8 -3.694 -4.163 3.640 1.00 0.00 O ATOM 105 ND2 ASN A 8 -2.009 -4.283 5.118 1.00 0.00 N ATOM 0 HA ASN A 8 -3.970 -1.267 4.605 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.347 -2.743 6.545 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.760 -3.727 6.223 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.430 -4.828 4.479 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.656 -4.038 6.043 1.00 0.00 H new ATOM 112 N PRO A 9 -5.584 -1.962 2.819 1.00 0.00 N ATOM 113 CA PRO A 9 -6.511 -2.359 1.755 1.00 0.00 C ATOM 114 C PRO A 9 -6.487 -3.861 1.504 1.00 0.00 C ATOM 115 O PRO A 9 -7.529 -4.482 1.291 1.00 0.00 O ATOM 116 CB PRO A 9 -5.999 -1.601 0.525 1.00 0.00 C ATOM 117 CG PRO A 9 -4.569 -1.307 0.823 1.00 0.00 C ATOM 118 CD PRO A 9 -4.494 -1.109 2.310 1.00 0.00 C ATOM 0 HA PRO A 9 -7.545 -2.126 2.009 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.099 -2.202 -0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.565 -0.684 0.362 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.926 -2.128 0.505 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.234 -0.416 0.292 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.526 -1.412 2.708 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.638 -0.064 2.585 1.00 0.00 H new ATOM 126 N CYS A 10 -5.292 -4.443 1.532 1.00 0.00 N ATOM 127 CA CYS A 10 -5.131 -5.871 1.309 1.00 0.00 C ATOM 128 C CYS A 10 -5.781 -6.675 2.429 1.00 0.00 C ATOM 129 O CYS A 10 -5.612 -6.364 3.607 1.00 0.00 O ATOM 130 CB CYS A 10 -3.647 -6.224 1.203 1.00 0.00 C ATOM 131 SG CYS A 10 -2.840 -5.603 -0.311 1.00 0.00 S ATOM 0 H CYS A 10 -4.420 -3.944 1.708 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.627 -6.127 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.126 -5.821 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.539 -7.308 1.241 1.00 0.00 H new ATOM 136 N GLN A 11 -6.519 -7.717 2.054 1.00 0.00 N ATOM 137 CA GLN A 11 -7.184 -8.572 3.031 1.00 0.00 C ATOM 138 C GLN A 11 -6.305 -9.760 3.379 1.00 0.00 C ATOM 139 O GLN A 11 -6.763 -10.902 3.439 1.00 0.00 O ATOM 140 CB GLN A 11 -8.538 -9.047 2.499 1.00 0.00 C ATOM 141 CG GLN A 11 -9.419 -7.921 1.986 1.00 0.00 C ATOM 142 CD GLN A 11 -10.560 -7.598 2.932 1.00 0.00 C ATOM 143 OE1 GLN A 11 -10.609 -8.092 4.059 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.489 -6.764 2.476 1.00 0.00 N ATOM 0 H GLN A 11 -6.671 -7.988 1.083 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.356 -7.990 3.936 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.372 -9.763 1.694 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.065 -9.577 3.292 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.812 -7.028 1.837 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.825 -8.197 1.013 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -11.410 -6.377 1.535 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.281 -6.511 3.067 1.00 0.00 H new ATOM 153 N ASN A 12 -5.035 -9.470 3.607 1.00 0.00 N ATOM 154 CA ASN A 12 -4.054 -10.484 3.954 1.00 0.00 C ATOM 155 C ASN A 12 -2.965 -9.869 4.829 1.00 0.00 C ATOM 156 O ASN A 12 -3.161 -8.799 5.406 1.00 0.00 O ATOM 157 CB ASN A 12 -3.455 -11.082 2.676 1.00 0.00 C ATOM 158 CG ASN A 12 -4.233 -12.285 2.183 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.920 -13.425 2.523 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.256 -12.035 1.372 1.00 0.00 N ATOM 0 H ASN A 12 -4.655 -8.525 3.557 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.537 -11.284 4.516 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.435 -10.321 1.896 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.421 -11.373 2.864 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.817 -12.805 1.006 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.481 -11.074 1.116 1.00 0.00 H new ATOM 167 N ASP A 13 -1.818 -10.533 4.924 1.00 0.00 N ATOM 168 CA ASP A 13 -0.715 -10.024 5.728 1.00 0.00 C ATOM 169 C ASP A 13 0.197 -9.128 4.891 1.00 0.00 C ATOM 170 O ASP A 13 1.422 -9.213 4.984 1.00 0.00 O ATOM 171 CB ASP A 13 0.089 -11.184 6.321 1.00 0.00 C ATOM 172 CG ASP A 13 -0.479 -11.663 7.642 1.00 0.00 C ATOM 173 OD1 ASP A 13 -1.672 -11.406 7.904 1.00 0.00 O ATOM 174 OD2 ASP A 13 0.269 -12.298 8.415 1.00 0.00 O ATOM 0 H ASP A 13 -1.629 -11.420 4.457 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.131 -9.429 6.541 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.103 -12.012 5.613 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.123 -10.870 6.465 1.00 0.00 H new ATOM 179 N ALA A 14 -0.407 -8.269 4.071 1.00 0.00 N ATOM 180 CA ALA A 14 0.347 -7.365 3.221 1.00 0.00 C ATOM 181 C ALA A 14 0.906 -6.192 4.023 1.00 0.00 C ATOM 182 O ALA A 14 0.687 -6.094 5.230 1.00 0.00 O ATOM 183 CB ALA A 14 -0.546 -6.872 2.099 1.00 0.00 C ATOM 0 H ALA A 14 -1.420 -8.184 3.981 1.00 0.00 H new ATOM 0 HA ALA A 14 1.195 -7.903 2.797 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.016 -6.193 1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.894 -7.721 1.511 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.403 -6.347 2.520 1.00 0.00 H new ATOM 189 N THR A 15 1.626 -5.306 3.343 1.00 0.00 N ATOM 190 CA THR A 15 2.217 -4.139 3.992 1.00 0.00 C ATOM 191 C THR A 15 1.609 -2.852 3.438 1.00 0.00 C ATOM 192 O THR A 15 1.023 -2.846 2.355 1.00 0.00 O ATOM 193 CB THR A 15 3.736 -4.142 3.799 1.00 0.00 C ATOM 194 OG1 THR A 15 4.326 -5.207 4.522 1.00 0.00 O ATOM 195 CG2 THR A 15 4.412 -2.862 4.249 1.00 0.00 C ATOM 0 H THR A 15 1.815 -5.373 2.343 1.00 0.00 H new ATOM 0 HA THR A 15 2.001 -4.186 5.059 1.00 0.00 H new ATOM 0 HB THR A 15 3.885 -4.250 2.725 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.297 -5.196 4.387 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.486 -2.939 4.081 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.015 -2.021 3.680 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.221 -2.704 5.310 1.00 0.00 H new ATOM 202 N CYS A 16 1.750 -1.765 4.189 1.00 0.00 N ATOM 203 CA CYS A 16 1.211 -0.475 3.776 1.00 0.00 C ATOM 204 C CYS A 16 2.232 0.309 2.955 1.00 0.00 C ATOM 205 O CYS A 16 3.434 0.243 3.213 1.00 0.00 O ATOM 206 CB CYS A 16 0.788 0.341 4.998 1.00 0.00 C ATOM 207 SG CYS A 16 -0.067 1.899 4.594 1.00 0.00 S ATOM 0 H CYS A 16 2.233 -1.752 5.087 1.00 0.00 H new ATOM 0 HA CYS A 16 0.337 -0.661 3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.133 -0.269 5.620 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.672 0.568 5.593 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.386 2.516 5.693 1.00 0.00 H new ATOM 212 N LEU A 17 1.741 1.051 1.970 1.00 0.00 N ATOM 213 CA LEU A 17 2.603 1.854 1.109 1.00 0.00 C ATOM 214 C LEU A 17 1.767 2.686 0.140 1.00 0.00 C ATOM 215 O LEU A 17 1.818 2.484 -1.074 1.00 0.00 O ATOM 216 CB LEU A 17 3.567 0.952 0.333 1.00 0.00 C ATOM 217 CG LEU A 17 4.732 1.679 -0.341 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.926 1.756 0.597 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.114 0.984 -1.639 1.00 0.00 C ATOM 0 H LEU A 17 0.748 1.114 1.747 1.00 0.00 H new ATOM 0 HA LEU A 17 3.183 2.531 1.737 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.971 0.205 1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.004 0.415 -0.430 1.00 0.00 H new ATOM 0 HG LEU A 17 4.415 2.695 -0.576 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.745 2.276 0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.645 2.299 1.500 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.245 0.748 0.864 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.944 1.515 -2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.412 -0.043 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.259 0.982 -2.316 1.00 0.00 H new ATOM 231 N ASP A 18 0.993 3.617 0.688 1.00 0.00 N ATOM 232 CA ASP A 18 0.140 4.476 -0.124 1.00 0.00 C ATOM 233 C ASP A 18 0.793 5.834 -0.367 1.00 0.00 C ATOM 234 O ASP A 18 1.738 6.214 0.326 1.00 0.00 O ATOM 235 CB ASP A 18 -1.224 4.657 0.552 1.00 0.00 C ATOM 236 CG ASP A 18 -1.141 5.487 1.819 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.602 4.982 2.825 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.617 6.643 1.804 1.00 0.00 O ATOM 0 H ASP A 18 0.939 3.796 1.691 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.002 3.994 -1.091 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.911 5.135 -0.147 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.640 3.678 0.790 1.00 0.00 H new ATOM 243 N GLN A 19 0.280 6.559 -1.355 1.00 0.00 N ATOM 244 CA GLN A 19 0.807 7.876 -1.693 1.00 0.00 C ATOM 245 C GLN A 19 -0.318 8.818 -2.111 1.00 0.00 C ATOM 246 O GLN A 19 -1.497 8.489 -1.979 1.00 0.00 O ATOM 247 CB GLN A 19 1.836 7.762 -2.820 1.00 0.00 C ATOM 248 CG GLN A 19 3.008 8.720 -2.674 1.00 0.00 C ATOM 249 CD GLN A 19 3.265 9.523 -3.934 1.00 0.00 C ATOM 250 OE1 GLN A 19 3.527 10.725 -3.875 1.00 0.00 O ATOM 251 NE2 GLN A 19 3.190 8.864 -5.083 1.00 0.00 N ATOM 0 H GLN A 19 -0.501 6.256 -1.937 1.00 0.00 H new ATOM 0 HA GLN A 19 1.292 8.286 -0.807 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.215 6.740 -2.853 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.341 7.949 -3.773 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.814 9.402 -1.846 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.905 8.155 -2.418 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.970 7.868 -5.086 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.352 9.353 -5.963 1.00 0.00 H new ATOM 260 N ILE A 20 0.053 9.991 -2.615 1.00 0.00 N ATOM 261 CA ILE A 20 -0.927 10.979 -3.051 1.00 0.00 C ATOM 262 C ILE A 20 -1.599 10.549 -4.351 1.00 0.00 C ATOM 263 O ILE A 20 -1.060 10.753 -5.438 1.00 0.00 O ATOM 264 CB ILE A 20 -0.278 12.360 -3.255 1.00 0.00 C ATOM 265 CG1 ILE A 20 0.572 12.734 -2.041 1.00 0.00 C ATOM 266 CG2 ILE A 20 -1.346 13.415 -3.506 1.00 0.00 C ATOM 267 CD1 ILE A 20 -0.204 12.750 -0.742 1.00 0.00 C ATOM 0 H ILE A 20 1.024 10.280 -2.731 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.677 11.051 -2.263 1.00 0.00 H new ATOM 0 HB ILE A 20 0.372 12.313 -4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.397 12.027 -1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.012 13.718 -2.204 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.872 14.386 -3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.913 13.154 -4.400 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.019 13.462 -2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.462 13.023 0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.013 13.478 -0.810 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.621 11.760 -0.555 1.00 0.00 H new ATOM 279 N GLY A 21 -2.779 9.950 -4.230 1.00 0.00 N ATOM 280 CA GLY A 21 -3.507 9.499 -5.401 1.00 0.00 C ATOM 281 C GLY A 21 -3.575 7.988 -5.496 1.00 0.00 C ATOM 282 O GLY A 21 -4.411 7.357 -4.849 1.00 0.00 O ATOM 0 H GLY A 21 -3.244 9.769 -3.341 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.519 9.904 -5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.029 9.895 -6.297 1.00 0.00 H new ATOM 286 N GLU A 22 -2.695 7.406 -6.303 1.00 0.00 N ATOM 287 CA GLU A 22 -2.659 5.959 -6.477 1.00 0.00 C ATOM 288 C GLU A 22 -1.725 5.313 -5.460 1.00 0.00 C ATOM 289 O GLU A 22 -0.503 5.393 -5.585 1.00 0.00 O ATOM 290 CB GLU A 22 -2.209 5.606 -7.897 1.00 0.00 C ATOM 291 CG GLU A 22 -2.972 4.442 -8.505 1.00 0.00 C ATOM 292 CD GLU A 22 -2.283 3.111 -8.274 1.00 0.00 C ATOM 293 OE1 GLU A 22 -2.440 2.543 -7.172 1.00 0.00 O ATOM 294 OE2 GLU A 22 -1.585 2.635 -9.195 1.00 0.00 O ATOM 0 H GLU A 22 -1.997 7.914 -6.847 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.666 5.573 -6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.329 6.481 -8.535 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.146 5.365 -7.883 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.975 4.407 -8.079 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.086 4.607 -9.576 1.00 0.00 H new ATOM 301 N PHE A 23 -2.308 4.671 -4.451 1.00 0.00 N ATOM 302 CA PHE A 23 -1.527 4.014 -3.411 1.00 0.00 C ATOM 303 C PHE A 23 -0.938 2.700 -3.915 1.00 0.00 C ATOM 304 O PHE A 23 -1.099 2.345 -5.083 1.00 0.00 O ATOM 305 CB PHE A 23 -2.395 3.756 -2.179 1.00 0.00 C ATOM 306 CG PHE A 23 -3.566 2.857 -2.443 1.00 0.00 C ATOM 307 CD1 PHE A 23 -3.425 1.479 -2.380 1.00 0.00 C ATOM 308 CD2 PHE A 23 -4.807 3.387 -2.751 1.00 0.00 C ATOM 309 CE1 PHE A 23 -4.502 0.649 -2.620 1.00 0.00 C ATOM 310 CE2 PHE A 23 -5.887 2.563 -2.993 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.735 1.191 -2.928 1.00 0.00 C ATOM 0 H PHE A 23 -3.318 4.593 -4.333 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.706 4.677 -3.138 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.778 3.314 -1.397 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.759 4.709 -1.796 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.463 1.051 -2.141 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.932 4.459 -2.803 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.381 -0.423 -2.567 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.850 2.990 -3.233 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.578 0.544 -3.118 1.00 0.00 H new ATOM 321 N GLN A 24 -0.253 1.984 -3.029 1.00 0.00 N ATOM 322 CA GLN A 24 0.360 0.712 -3.386 1.00 0.00 C ATOM 323 C GLN A 24 0.421 -0.226 -2.183 1.00 0.00 C ATOM 324 O GLN A 24 0.889 0.153 -1.108 1.00 0.00 O ATOM 325 CB GLN A 24 1.768 0.942 -3.943 1.00 0.00 C ATOM 326 CG GLN A 24 1.861 0.760 -5.449 1.00 0.00 C ATOM 327 CD GLN A 24 1.458 2.008 -6.212 1.00 0.00 C ATOM 328 OE1 GLN A 24 2.025 3.082 -6.013 1.00 0.00 O ATOM 329 NE2 GLN A 24 0.474 1.869 -7.094 1.00 0.00 N ATOM 0 H GLN A 24 -0.109 2.264 -2.059 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.257 0.243 -4.153 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.092 1.951 -3.686 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.459 0.252 -3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.882 0.489 -5.716 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.221 -0.069 -5.752 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.032 0.959 -7.226 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.160 2.672 -7.639 1.00 0.00 H new ATOM 338 N CYS A 25 -0.053 -1.453 -2.374 1.00 0.00 N ATOM 339 CA CYS A 25 -0.051 -2.451 -1.312 1.00 0.00 C ATOM 340 C CYS A 25 0.941 -3.567 -1.629 1.00 0.00 C ATOM 341 O CYS A 25 1.041 -4.014 -2.772 1.00 0.00 O ATOM 342 CB CYS A 25 -1.455 -3.033 -1.131 1.00 0.00 C ATOM 343 SG CYS A 25 -1.649 -4.094 0.340 1.00 0.00 S ATOM 0 H CYS A 25 -0.444 -1.780 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 25 0.254 -1.967 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.170 -2.212 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.712 -3.612 -2.018 1.00 0.00 H new ATOM 348 N ILE A 26 1.674 -4.012 -0.613 1.00 0.00 N ATOM 349 CA ILE A 26 2.657 -5.075 -0.792 1.00 0.00 C ATOM 350 C ILE A 26 2.023 -6.442 -0.571 1.00 0.00 C ATOM 351 O ILE A 26 1.712 -6.818 0.558 1.00 0.00 O ATOM 352 CB ILE A 26 3.852 -4.916 0.170 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.227 -3.440 0.323 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.044 -5.719 -0.331 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.694 -2.798 -0.965 1.00 0.00 C ATOM 0 H ILE A 26 1.606 -3.654 0.340 1.00 0.00 H new ATOM 0 HA ILE A 26 3.020 -4.999 -1.817 1.00 0.00 H new ATOM 0 HB ILE A 26 3.561 -5.299 1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.364 -2.892 0.701 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.015 -3.349 1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.880 -5.597 0.358 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.773 -6.773 -0.391 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.333 -5.362 -1.319 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.943 -1.753 -0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.576 -3.321 -1.333 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.900 -2.857 -1.709 1.00 0.00 H new ATOM 367 N CYS A 27 1.822 -7.177 -1.660 1.00 0.00 N ATOM 368 CA CYS A 27 1.212 -8.499 -1.587 1.00 0.00 C ATOM 369 C CYS A 27 2.268 -9.596 -1.507 1.00 0.00 C ATOM 370 O CYS A 27 3.461 -9.340 -1.665 1.00 0.00 O ATOM 371 CB CYS A 27 0.310 -8.729 -2.800 1.00 0.00 C ATOM 372 SG CYS A 27 -1.198 -9.686 -2.438 1.00 0.00 S ATOM 0 H CYS A 27 2.073 -6.879 -2.603 1.00 0.00 H new ATOM 0 HA CYS A 27 0.613 -8.542 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.023 -7.762 -3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.881 -9.249 -3.570 1.00 0.00 H new ATOM 377 N MET A 28 1.814 -10.821 -1.255 1.00 0.00 N ATOM 378 CA MET A 28 2.710 -11.966 -1.149 1.00 0.00 C ATOM 379 C MET A 28 3.165 -12.435 -2.531 1.00 0.00 C ATOM 380 O MET A 28 2.396 -12.393 -3.491 1.00 0.00 O ATOM 381 CB MET A 28 2.014 -13.112 -0.412 1.00 0.00 C ATOM 382 CG MET A 28 1.462 -12.714 0.948 1.00 0.00 C ATOM 383 SD MET A 28 0.206 -13.860 1.550 1.00 0.00 S ATOM 384 CE MET A 28 -0.400 -12.974 2.986 1.00 0.00 C ATOM 0 H MET A 28 0.828 -11.045 -1.120 1.00 0.00 H new ATOM 0 HA MET A 28 3.590 -11.658 -0.585 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.199 -13.488 -1.030 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.720 -13.932 -0.282 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.279 -12.666 1.668 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.035 -11.713 0.884 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.462 -13.180 3.119 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.146 -13.299 3.871 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.253 -11.904 2.842 1.00 0.00 H new ATOM 394 N PRO A 29 4.425 -12.892 -2.648 1.00 0.00 N ATOM 395 CA PRO A 29 4.975 -13.371 -3.922 1.00 0.00 C ATOM 396 C PRO A 29 4.150 -14.507 -4.517 1.00 0.00 C ATOM 397 O PRO A 29 3.965 -15.548 -3.887 1.00 0.00 O ATOM 398 CB PRO A 29 6.375 -13.870 -3.550 1.00 0.00 C ATOM 399 CG PRO A 29 6.712 -13.166 -2.283 1.00 0.00 C ATOM 400 CD PRO A 29 5.411 -12.979 -1.556 1.00 0.00 C ATOM 0 HA PRO A 29 4.977 -12.588 -4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.385 -14.952 -3.415 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.097 -13.640 -4.333 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.412 -13.750 -1.686 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.188 -12.206 -2.484 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.199 -13.814 -0.888 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.417 -12.076 -0.946 1.00 0.00 H new ATOM 408 N GLY A 30 3.661 -14.301 -5.735 1.00 0.00 N ATOM 409 CA GLY A 30 2.864 -15.319 -6.395 1.00 0.00 C ATOM 410 C GLY A 30 1.407 -15.296 -5.972 1.00 0.00 C ATOM 411 O GLY A 30 0.651 -16.215 -6.284 1.00 0.00 O ATOM 0 H GLY A 30 3.802 -13.448 -6.277 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.926 -15.178 -7.474 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.285 -16.301 -6.177 1.00 0.00 H new ATOM 415 N TYR A 31 1.007 -14.244 -5.259 1.00 0.00 N ATOM 416 CA TYR A 31 -0.371 -14.116 -4.801 1.00 0.00 C ATOM 417 C TYR A 31 -1.166 -13.224 -5.749 1.00 0.00 C ATOM 418 O TYR A 31 -0.741 -12.117 -6.076 1.00 0.00 O ATOM 419 CB TYR A 31 -0.407 -13.542 -3.381 1.00 0.00 C ATOM 420 CG TYR A 31 -1.587 -14.017 -2.560 1.00 0.00 C ATOM 421 CD1 TYR A 31 -1.982 -15.349 -2.581 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.305 -13.133 -1.762 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.056 -15.787 -1.831 1.00 0.00 C ATOM 424 CE2 TYR A 31 -3.380 -13.565 -1.009 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.752 -14.891 -1.047 1.00 0.00 C ATOM 426 OH TYR A 31 -4.821 -15.325 -0.298 1.00 0.00 O ATOM 0 H TYR A 31 1.616 -13.472 -4.988 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.826 -15.106 -4.791 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.515 -13.813 -2.866 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.431 -12.454 -3.439 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.440 -16.054 -3.194 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.018 -12.092 -1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.349 -16.826 -1.858 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.926 -12.866 -0.393 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.201 -14.570 0.198 1.00 0.00 H new ATOM 436 N GLU A 32 -2.316 -13.718 -6.198 1.00 0.00 N ATOM 437 CA GLU A 32 -3.162 -12.967 -7.119 1.00 0.00 C ATOM 438 C GLU A 32 -4.160 -12.092 -6.366 1.00 0.00 C ATOM 439 O GLU A 32 -4.441 -12.325 -5.189 1.00 0.00 O ATOM 440 CB GLU A 32 -3.905 -13.922 -8.054 1.00 0.00 C ATOM 441 CG GLU A 32 -4.008 -13.415 -9.484 1.00 0.00 C ATOM 442 CD GLU A 32 -2.716 -13.589 -10.258 1.00 0.00 C ATOM 443 OE1 GLU A 32 -1.642 -13.281 -9.698 1.00 0.00 O ATOM 444 OE2 GLU A 32 -2.778 -14.033 -11.424 1.00 0.00 O ATOM 0 H GLU A 32 -2.683 -14.634 -5.939 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.518 -12.316 -7.710 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.396 -14.886 -8.055 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.909 -14.092 -7.664 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.809 -13.947 -9.997 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.281 -12.360 -9.473 1.00 0.00 H new ATOM 451 N GLY A 33 -4.692 -11.087 -7.053 1.00 0.00 N ATOM 452 CA GLY A 33 -5.653 -10.189 -6.439 1.00 0.00 C ATOM 453 C GLY A 33 -5.143 -8.765 -6.351 1.00 0.00 C ATOM 454 O GLY A 33 -3.975 -8.536 -6.035 1.00 0.00 O ATOM 0 H GLY A 33 -4.474 -10.878 -8.027 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.579 -10.205 -7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.893 -10.548 -5.438 1.00 0.00 H new ATOM 458 N VAL A 34 -6.019 -7.806 -6.632 1.00 0.00 N ATOM 459 CA VAL A 34 -5.650 -6.397 -6.581 1.00 0.00 C ATOM 460 C VAL A 34 -5.192 -6.006 -5.179 1.00 0.00 C ATOM 461 O VAL A 34 -4.317 -5.155 -5.013 1.00 0.00 O ATOM 462 CB VAL A 34 -6.824 -5.493 -7.005 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.427 -4.024 -6.957 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.301 -5.876 -8.395 1.00 0.00 C ATOM 0 H VAL A 34 -6.989 -7.979 -6.897 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.827 -6.254 -7.282 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.643 -5.639 -6.301 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.274 -3.408 -7.261 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.132 -3.760 -5.941 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.591 -3.851 -7.634 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.131 -5.231 -8.685 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.483 -5.757 -9.106 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.632 -6.915 -8.393 1.00 0.00 H new ATOM 474 N TYR A 35 -5.791 -6.634 -4.172 1.00 0.00 N ATOM 475 CA TYR A 35 -5.447 -6.353 -2.784 1.00 0.00 C ATOM 476 C TYR A 35 -5.355 -7.643 -1.973 1.00 0.00 C ATOM 477 O TYR A 35 -6.005 -7.786 -0.937 1.00 0.00 O ATOM 478 CB TYR A 35 -6.481 -5.415 -2.161 1.00 0.00 C ATOM 479 CG TYR A 35 -6.732 -4.169 -2.977 1.00 0.00 C ATOM 480 CD1 TYR A 35 -5.710 -3.262 -3.228 1.00 0.00 C ATOM 481 CD2 TYR A 35 -7.992 -3.898 -3.496 1.00 0.00 C ATOM 482 CE1 TYR A 35 -5.937 -2.119 -3.972 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.227 -2.757 -4.241 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.196 -1.872 -4.476 1.00 0.00 C ATOM 485 OH TYR A 35 -7.426 -0.735 -5.216 1.00 0.00 O ATOM 0 H TYR A 35 -6.517 -7.341 -4.292 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.471 -5.867 -2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.420 -5.954 -2.036 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.145 -5.126 -1.165 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.722 -3.453 -2.836 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.801 -4.590 -3.315 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.132 -1.423 -4.157 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.212 -2.560 -4.637 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.804 -0.031 -4.937 1.00 0.00 H new ATOM 495 N CYS A 36 -4.544 -8.583 -2.451 1.00 0.00 N ATOM 496 CA CYS A 36 -4.365 -9.863 -1.768 1.00 0.00 C ATOM 497 C CYS A 36 -5.708 -10.494 -1.415 1.00 0.00 C ATOM 498 O CYS A 36 -6.310 -10.165 -0.393 1.00 0.00 O ATOM 499 CB CYS A 36 -3.531 -9.670 -0.503 1.00 0.00 C ATOM 500 SG CYS A 36 -1.959 -8.796 -0.779 1.00 0.00 S ATOM 0 H CYS A 36 -4.000 -8.483 -3.308 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.842 -10.537 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.120 -9.115 0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.320 -10.646 -0.067 1.00 0.00 H new ATOM 505 N GLU A 37 -6.172 -11.404 -2.265 1.00 0.00 N ATOM 506 CA GLU A 37 -7.446 -12.077 -2.038 1.00 0.00 C ATOM 507 C GLU A 37 -7.727 -13.098 -3.137 1.00 0.00 C ATOM 508 O GLU A 37 -8.274 -14.170 -2.878 1.00 0.00 O ATOM 509 CB GLU A 37 -8.581 -11.054 -1.973 1.00 0.00 C ATOM 510 CG GLU A 37 -8.669 -10.164 -3.202 1.00 0.00 C ATOM 511 CD GLU A 37 -9.262 -8.803 -2.895 1.00 0.00 C ATOM 512 OE1 GLU A 37 -8.532 -7.946 -2.353 1.00 0.00 O ATOM 513 OE2 GLU A 37 -10.455 -8.594 -3.197 1.00 0.00 O ATOM 0 H GLU A 37 -5.687 -11.692 -3.115 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.386 -12.604 -1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.527 -11.581 -1.848 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.445 -10.429 -1.091 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.673 -10.035 -3.625 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.276 -10.658 -3.961 1.00 0.00 H new ATOM 520 N ILE A 38 -7.352 -12.757 -4.365 1.00 0.00 N ATOM 521 CA ILE A 38 -7.564 -13.640 -5.504 1.00 0.00 C ATOM 522 C ILE A 38 -6.373 -14.570 -5.708 1.00 0.00 C ATOM 523 O ILE A 38 -6.220 -15.564 -4.997 1.00 0.00 O ATOM 524 CB ILE A 38 -7.808 -12.837 -6.798 1.00 0.00 C ATOM 525 CG1 ILE A 38 -8.932 -11.821 -6.585 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.144 -13.770 -7.951 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.161 -12.412 -5.930 1.00 0.00 C ATOM 0 H ILE A 38 -6.899 -11.873 -4.597 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.450 -14.236 -5.284 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.894 -12.298 -7.050 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.560 -11.002 -5.969 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.213 -11.394 -7.548 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.313 -13.185 -8.855 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.316 -14.460 -8.114 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.045 -14.335 -7.711 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.917 -11.637 -5.809 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.558 -13.212 -6.555 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.895 -12.814 -4.953 1.00 0.00 H new