USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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= -0.357 X(o=-0.36,f=-0.014) USER MOD Set 1.2: A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.17 K(o=-1.2,f=-7!) USER MOD Single : A 11 GLN : amide:sc= -0.217 K(o=-0.22,f=-2.2!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -89:sc= 0.276 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.275 K(o=-0.27,f=-5.8!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -3.819 -1.288 6.446 1.00 0.00 N ATOM 99 CA ASN A 8 -3.434 -2.079 5.283 1.00 0.00 C ATOM 100 C ASN A 8 -4.661 -2.449 4.449 1.00 0.00 C ATOM 101 O ASN A 8 -5.569 -3.122 4.937 1.00 0.00 O ATOM 102 CB ASN A 8 -2.696 -3.345 5.724 1.00 0.00 C ATOM 103 CG ASN A 8 -1.202 -3.257 5.480 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.736 -3.413 4.351 1.00 0.00 O ATOM 105 ND2 ASN A 8 -0.443 -3.007 6.540 1.00 0.00 N ATOM 0 HA ASN A 8 -2.767 -1.477 4.666 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.879 -3.518 6.785 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.099 -4.203 5.187 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.569 -2.937 6.437 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.872 -2.885 7.457 1.00 0.00 H new ATOM 112 N PRO A 9 -4.706 -2.021 3.174 1.00 0.00 N ATOM 113 CA PRO A 9 -5.833 -2.320 2.283 1.00 0.00 C ATOM 114 C PRO A 9 -5.957 -3.813 2.000 1.00 0.00 C ATOM 115 O PRO A 9 -7.054 -4.371 2.017 1.00 0.00 O ATOM 116 CB PRO A 9 -5.495 -1.555 0.998 1.00 0.00 C ATOM 117 CG PRO A 9 -4.019 -1.364 1.045 1.00 0.00 C ATOM 118 CD PRO A 9 -3.671 -1.217 2.498 1.00 0.00 C ATOM 0 HA PRO A 9 -6.788 -2.029 2.721 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.793 -2.117 0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.016 -0.599 0.958 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.500 -2.215 0.603 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.721 -0.481 0.480 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.669 -1.588 2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.699 -0.175 2.816 1.00 0.00 H new ATOM 126 N CYS A 10 -4.822 -4.456 1.745 1.00 0.00 N ATOM 127 CA CYS A 10 -4.794 -5.882 1.462 1.00 0.00 C ATOM 128 C CYS A 10 -5.469 -6.675 2.577 1.00 0.00 C ATOM 129 O CYS A 10 -5.255 -6.405 3.759 1.00 0.00 O ATOM 130 CB CYS A 10 -3.349 -6.352 1.290 1.00 0.00 C ATOM 131 SG CYS A 10 -2.546 -5.748 -0.232 1.00 0.00 S ATOM 0 H CYS A 10 -3.906 -4.007 1.729 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.344 -6.057 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.766 -6.023 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.330 -7.442 1.290 1.00 0.00 H new ATOM 136 N GLN A 11 -6.281 -7.659 2.198 1.00 0.00 N ATOM 137 CA GLN A 11 -6.978 -8.490 3.175 1.00 0.00 C ATOM 138 C GLN A 11 -6.156 -9.725 3.508 1.00 0.00 C ATOM 139 O GLN A 11 -6.676 -10.839 3.587 1.00 0.00 O ATOM 140 CB GLN A 11 -8.359 -8.894 2.656 1.00 0.00 C ATOM 141 CG GLN A 11 -9.155 -7.736 2.077 1.00 0.00 C ATOM 142 CD GLN A 11 -10.230 -7.235 3.022 1.00 0.00 C ATOM 143 OE1 GLN A 11 -10.315 -7.672 4.169 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.056 -6.313 2.541 1.00 0.00 N ATOM 0 H GLN A 11 -6.472 -7.899 1.225 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.111 -7.905 4.085 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.240 -9.661 1.890 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.927 -9.343 3.471 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.476 -6.917 1.838 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.617 -8.050 1.141 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.947 -5.981 1.583 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -11.799 -5.937 3.130 1.00 0.00 H new ATOM 153 N ASN A 12 -4.866 -9.506 3.699 1.00 0.00 N ATOM 154 CA ASN A 12 -3.936 -10.572 4.027 1.00 0.00 C ATOM 155 C ASN A 12 -2.785 -10.017 4.864 1.00 0.00 C ATOM 156 O ASN A 12 -2.897 -8.932 5.435 1.00 0.00 O ATOM 157 CB ASN A 12 -3.413 -11.214 2.738 1.00 0.00 C ATOM 158 CG ASN A 12 -4.273 -12.379 2.283 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.037 -13.524 2.664 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.278 -12.090 1.462 1.00 0.00 N ATOM 0 H ASN A 12 -4.434 -8.584 3.631 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.448 -11.336 4.612 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.377 -10.462 1.949 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.391 -11.560 2.896 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.889 -12.833 1.123 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.438 -11.125 1.171 1.00 0.00 H new ATOM 167 N ASP A 13 -1.678 -10.750 4.932 1.00 0.00 N ATOM 168 CA ASP A 13 -0.520 -10.302 5.694 1.00 0.00 C ATOM 169 C ASP A 13 0.418 -9.472 4.819 1.00 0.00 C ATOM 170 O ASP A 13 1.639 -9.581 4.927 1.00 0.00 O ATOM 171 CB ASP A 13 0.229 -11.505 6.276 1.00 0.00 C ATOM 172 CG ASP A 13 0.574 -11.318 7.740 1.00 0.00 C ATOM 173 OD1 ASP A 13 -0.280 -10.800 8.491 1.00 0.00 O ATOM 174 OD2 ASP A 13 1.699 -11.689 8.136 1.00 0.00 O ATOM 0 H ASP A 13 -1.560 -11.652 4.471 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.872 -9.674 6.512 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.382 -12.400 6.161 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.145 -11.669 5.708 1.00 0.00 H new ATOM 179 N ALA A 14 -0.161 -8.648 3.947 1.00 0.00 N ATOM 180 CA ALA A 14 0.613 -7.808 3.052 1.00 0.00 C ATOM 181 C ALA A 14 1.132 -6.565 3.765 1.00 0.00 C ATOM 182 O ALA A 14 0.969 -6.414 4.975 1.00 0.00 O ATOM 183 CB ALA A 14 -0.246 -7.419 1.864 1.00 0.00 C ATOM 0 H ALA A 14 -1.171 -8.548 3.846 1.00 0.00 H new ATOM 0 HA ALA A 14 1.480 -8.371 2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.331 -6.788 1.189 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.566 -8.318 1.336 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.122 -6.872 2.212 1.00 0.00 H new ATOM 189 N THR A 15 1.761 -5.680 3.000 1.00 0.00 N ATOM 190 CA THR A 15 2.310 -4.445 3.546 1.00 0.00 C ATOM 191 C THR A 15 1.775 -3.232 2.790 1.00 0.00 C ATOM 192 O THR A 15 1.596 -3.279 1.572 1.00 0.00 O ATOM 193 CB THR A 15 3.838 -4.479 3.476 1.00 0.00 C ATOM 194 OG1 THR A 15 4.353 -5.537 4.261 1.00 0.00 O ATOM 195 CG2 THR A 15 4.499 -3.202 3.951 1.00 0.00 C ATOM 0 H THR A 15 1.904 -5.796 1.997 1.00 0.00 H new ATOM 0 HA THR A 15 2.001 -4.360 4.588 1.00 0.00 H new ATOM 0 HB THR A 15 4.067 -4.615 2.419 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.331 -5.542 4.201 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.582 -3.301 3.872 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.165 -2.368 3.334 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.227 -3.016 4.990 1.00 0.00 H new ATOM 202 N CYS A 16 1.521 -2.149 3.518 1.00 0.00 N ATOM 203 CA CYS A 16 1.006 -0.926 2.914 1.00 0.00 C ATOM 204 C CYS A 16 2.146 -0.013 2.475 1.00 0.00 C ATOM 205 O CYS A 16 3.219 -0.009 3.078 1.00 0.00 O ATOM 206 CB CYS A 16 0.097 -0.187 3.898 1.00 0.00 C ATOM 207 SG CYS A 16 -0.931 1.109 3.134 1.00 0.00 S ATOM 0 H CYS A 16 1.663 -2.094 4.526 1.00 0.00 H new ATOM 0 HA CYS A 16 0.426 -1.204 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.555 -0.911 4.387 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.713 0.265 4.676 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.283 2.236 3.139 1.00 0.00 H new ATOM 212 N LEU A 17 1.907 0.758 1.419 1.00 0.00 N ATOM 213 CA LEU A 17 2.915 1.674 0.897 1.00 0.00 C ATOM 214 C LEU A 17 2.266 2.800 0.097 1.00 0.00 C ATOM 215 O LEU A 17 2.439 2.895 -1.118 1.00 0.00 O ATOM 216 CB LEU A 17 3.918 0.917 0.023 1.00 0.00 C ATOM 217 CG LEU A 17 5.367 1.397 0.135 1.00 0.00 C ATOM 218 CD1 LEU A 17 6.305 0.420 -0.556 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.514 2.790 -0.458 1.00 0.00 C ATOM 0 H LEU A 17 1.024 0.767 0.908 1.00 0.00 H new ATOM 0 HA LEU A 17 3.443 2.115 1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.880 -0.140 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.604 0.998 -1.018 1.00 0.00 H new ATOM 0 HG LEU A 17 5.635 1.443 1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.331 0.776 -0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.219 -0.560 -0.087 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.038 0.343 -1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.551 3.115 -0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.228 2.770 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.869 3.484 0.080 1.00 0.00 H new ATOM 231 N ASP A 18 1.514 3.652 0.788 1.00 0.00 N ATOM 232 CA ASP A 18 0.838 4.771 0.142 1.00 0.00 C ATOM 233 C ASP A 18 1.455 6.100 0.567 1.00 0.00 C ATOM 234 O ASP A 18 1.308 6.526 1.712 1.00 0.00 O ATOM 235 CB ASP A 18 -0.655 4.754 0.480 1.00 0.00 C ATOM 236 CG ASP A 18 -0.914 4.928 1.963 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.184 4.313 2.770 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.846 5.678 2.319 1.00 0.00 O ATOM 0 H ASP A 18 1.358 3.588 1.794 1.00 0.00 H new ATOM 0 HA ASP A 18 0.961 4.665 -0.936 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.158 5.549 -0.070 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.090 3.812 0.146 1.00 0.00 H new ATOM 243 N GLN A 19 2.146 6.750 -0.363 1.00 0.00 N ATOM 244 CA GLN A 19 2.787 8.031 -0.086 1.00 0.00 C ATOM 245 C GLN A 19 1.842 9.188 -0.388 1.00 0.00 C ATOM 246 O GLN A 19 0.680 8.977 -0.735 1.00 0.00 O ATOM 247 CB GLN A 19 4.066 8.173 -0.914 1.00 0.00 C ATOM 248 CG GLN A 19 5.304 7.624 -0.223 1.00 0.00 C ATOM 249 CD GLN A 19 6.562 7.806 -1.051 1.00 0.00 C ATOM 250 OE1 GLN A 19 6.969 6.909 -1.788 1.00 0.00 O ATOM 251 NE2 GLN A 19 7.185 8.972 -0.930 1.00 0.00 N ATOM 0 H GLN A 19 2.277 6.411 -1.316 1.00 0.00 H new ATOM 0 HA GLN A 19 3.042 8.061 0.973 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.932 7.657 -1.865 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.225 9.227 -1.143 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.431 8.122 0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.160 6.564 -0.016 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.811 9.688 -0.307 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.037 9.152 -1.461 1.00 0.00 H new ATOM 260 N ILE A 20 2.346 10.411 -0.253 1.00 0.00 N ATOM 261 CA ILE A 20 1.543 11.600 -0.514 1.00 0.00 C ATOM 262 C ILE A 20 0.966 11.574 -1.927 1.00 0.00 C ATOM 263 O ILE A 20 1.674 11.820 -2.903 1.00 0.00 O ATOM 264 CB ILE A 20 2.370 12.890 -0.320 1.00 0.00 C ATOM 265 CG1 ILE A 20 1.489 14.128 -0.511 1.00 0.00 C ATOM 266 CG2 ILE A 20 3.552 12.916 -1.280 1.00 0.00 C ATOM 267 CD1 ILE A 20 1.128 14.817 0.788 1.00 0.00 C ATOM 0 H ILE A 20 3.305 10.604 0.035 1.00 0.00 H new ATOM 0 HA ILE A 20 0.724 11.597 0.205 1.00 0.00 H new ATOM 0 HB ILE A 20 2.757 12.901 0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.007 14.837 -1.158 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.573 13.837 -1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.123 13.832 -1.129 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.192 12.054 -1.092 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.188 12.881 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.503 15.685 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.583 14.124 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.038 15.139 1.294 1.00 0.00 H new ATOM 279 N GLY A 21 -0.324 11.269 -2.026 1.00 0.00 N ATOM 280 CA GLY A 21 -0.974 11.210 -3.321 1.00 0.00 C ATOM 281 C GLY A 21 -0.681 9.918 -4.059 1.00 0.00 C ATOM 282 O GLY A 21 -0.710 9.878 -5.289 1.00 0.00 O ATOM 0 H GLY A 21 -0.930 11.062 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.051 11.313 -3.188 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.646 12.054 -3.928 1.00 0.00 H new ATOM 286 N GLU A 22 -0.397 8.860 -3.306 1.00 0.00 N ATOM 287 CA GLU A 22 -0.097 7.560 -3.895 1.00 0.00 C ATOM 288 C GLU A 22 -0.816 6.443 -3.144 1.00 0.00 C ATOM 289 O GLU A 22 -1.565 6.696 -2.201 1.00 0.00 O ATOM 290 CB GLU A 22 1.414 7.310 -3.886 1.00 0.00 C ATOM 291 CG GLU A 22 2.003 7.099 -5.272 1.00 0.00 C ATOM 292 CD GLU A 22 3.367 7.741 -5.428 1.00 0.00 C ATOM 293 OE1 GLU A 22 4.163 7.686 -4.468 1.00 0.00 O ATOM 294 OE2 GLU A 22 3.640 8.296 -6.513 1.00 0.00 O ATOM 0 H GLU A 22 -0.368 8.878 -2.287 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.451 7.564 -4.926 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.911 8.157 -3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.626 6.434 -3.273 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.084 6.030 -5.470 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.324 7.511 -6.018 1.00 0.00 H new ATOM 301 N PHE A 23 -0.585 5.206 -3.573 1.00 0.00 N ATOM 302 CA PHE A 23 -1.209 4.046 -2.946 1.00 0.00 C ATOM 303 C PHE A 23 -0.726 2.754 -3.593 1.00 0.00 C ATOM 304 O PHE A 23 -1.005 2.492 -4.763 1.00 0.00 O ATOM 305 CB PHE A 23 -2.734 4.147 -3.049 1.00 0.00 C ATOM 306 CG PHE A 23 -3.460 2.976 -2.451 1.00 0.00 C ATOM 307 CD1 PHE A 23 -3.489 1.754 -3.105 1.00 0.00 C ATOM 308 CD2 PHE A 23 -4.117 3.098 -1.236 1.00 0.00 C ATOM 309 CE1 PHE A 23 -4.158 0.677 -2.558 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.790 2.023 -0.687 1.00 0.00 C ATOM 311 CZ PHE A 23 -4.810 0.811 -1.348 1.00 0.00 C ATOM 0 H PHE A 23 0.031 4.981 -4.354 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.923 4.031 -1.894 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.063 5.059 -2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.013 4.238 -4.099 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.983 1.643 -4.053 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.103 4.043 -0.713 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.171 -0.270 -3.077 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.300 2.131 0.259 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.334 -0.030 -0.920 1.00 0.00 H new ATOM 321 N GLN A 24 0.004 1.947 -2.828 1.00 0.00 N ATOM 322 CA GLN A 24 0.525 0.682 -3.330 1.00 0.00 C ATOM 323 C GLN A 24 0.651 -0.343 -2.208 1.00 0.00 C ATOM 324 O GLN A 24 1.322 -0.100 -1.204 1.00 0.00 O ATOM 325 CB GLN A 24 1.884 0.897 -3.998 1.00 0.00 C ATOM 326 CG GLN A 24 1.795 1.564 -5.361 1.00 0.00 C ATOM 327 CD GLN A 24 2.214 3.021 -5.327 1.00 0.00 C ATOM 328 OE1 GLN A 24 1.915 3.742 -4.375 1.00 0.00 O ATOM 329 NE2 GLN A 24 2.907 3.462 -6.370 1.00 0.00 N ATOM 0 H GLN A 24 0.247 2.148 -1.858 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.179 0.296 -4.068 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.508 1.507 -3.345 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.382 -0.066 -4.106 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.427 1.025 -6.067 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.772 1.493 -5.730 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.132 2.829 -7.137 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.214 4.434 -6.404 1.00 0.00 H new ATOM 338 N CYS A 25 0.005 -1.491 -2.386 1.00 0.00 N ATOM 339 CA CYS A 25 0.047 -2.556 -1.390 1.00 0.00 C ATOM 340 C CYS A 25 0.970 -3.684 -1.845 1.00 0.00 C ATOM 341 O CYS A 25 0.880 -4.152 -2.980 1.00 0.00 O ATOM 342 CB CYS A 25 -1.359 -3.103 -1.136 1.00 0.00 C ATOM 343 SG CYS A 25 -1.507 -4.113 0.376 1.00 0.00 S ATOM 0 H CYS A 25 -0.554 -1.708 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 25 0.438 -2.139 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.056 -2.267 -1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.663 -3.705 -1.993 1.00 0.00 H new ATOM 348 N ILE A 26 1.854 -4.116 -0.952 1.00 0.00 N ATOM 349 CA ILE A 26 2.791 -5.189 -1.265 1.00 0.00 C ATOM 350 C ILE A 26 2.199 -6.548 -0.915 1.00 0.00 C ATOM 351 O ILE A 26 2.334 -7.025 0.212 1.00 0.00 O ATOM 352 CB ILE A 26 4.123 -5.014 -0.513 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.652 -3.590 -0.692 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.146 -6.029 -1.002 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.082 -2.605 0.306 1.00 0.00 C ATOM 0 H ILE A 26 1.941 -3.741 -0.008 1.00 0.00 H new ATOM 0 HA ILE A 26 2.982 -5.140 -2.337 1.00 0.00 H new ATOM 0 HB ILE A 26 3.948 -5.186 0.549 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.738 -3.600 -0.601 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.420 -3.249 -1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.082 -5.892 -0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.770 -7.037 -0.828 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.320 -5.886 -2.069 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.501 -1.616 0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.998 -2.566 0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.337 -2.923 1.317 1.00 0.00 H new ATOM 367 N CYS A 27 1.542 -7.166 -1.890 1.00 0.00 N ATOM 368 CA CYS A 27 0.925 -8.471 -1.688 1.00 0.00 C ATOM 369 C CYS A 27 1.964 -9.510 -1.276 1.00 0.00 C ATOM 370 O CYS A 27 3.099 -9.169 -0.940 1.00 0.00 O ATOM 371 CB CYS A 27 0.209 -8.921 -2.965 1.00 0.00 C ATOM 372 SG CYS A 27 -1.605 -9.012 -2.804 1.00 0.00 S ATOM 0 H CYS A 27 1.423 -6.784 -2.828 1.00 0.00 H new ATOM 0 HA CYS A 27 0.195 -8.380 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.458 -8.231 -3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.587 -9.901 -3.256 1.00 0.00 H new ATOM 377 N MET A 28 1.568 -10.777 -1.304 1.00 0.00 N ATOM 378 CA MET A 28 2.462 -11.868 -0.933 1.00 0.00 C ATOM 379 C MET A 28 3.194 -12.415 -2.156 1.00 0.00 C ATOM 380 O MET A 28 2.762 -12.213 -3.290 1.00 0.00 O ATOM 381 CB MET A 28 1.672 -12.987 -0.251 1.00 0.00 C ATOM 382 CG MET A 28 0.821 -12.507 0.913 1.00 0.00 C ATOM 383 SD MET A 28 -0.775 -13.341 0.998 1.00 0.00 S ATOM 384 CE MET A 28 -0.511 -14.435 2.391 1.00 0.00 C ATOM 0 H MET A 28 0.632 -11.075 -1.580 1.00 0.00 H new ATOM 0 HA MET A 28 3.204 -11.478 -0.237 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.028 -13.467 -0.988 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.368 -13.746 0.107 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.362 -12.671 1.845 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.661 -11.433 0.822 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.413 -15.021 2.570 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.320 -15.106 2.174 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.280 -13.845 3.278 1.00 0.00 H new ATOM 394 N PRO A 29 4.320 -13.120 -1.940 1.00 0.00 N ATOM 395 CA PRO A 29 5.112 -13.697 -3.032 1.00 0.00 C ATOM 396 C PRO A 29 4.261 -14.513 -3.998 1.00 0.00 C ATOM 397 O PRO A 29 3.997 -15.692 -3.765 1.00 0.00 O ATOM 398 CB PRO A 29 6.110 -14.601 -2.304 1.00 0.00 C ATOM 399 CG PRO A 29 6.250 -13.995 -0.952 1.00 0.00 C ATOM 400 CD PRO A 29 4.906 -13.408 -0.617 1.00 0.00 C ATOM 0 HA PRO A 29 5.580 -12.928 -3.647 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.745 -15.626 -2.243 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.067 -14.634 -2.824 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.542 -14.745 -0.217 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.023 -13.227 -0.947 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.292 -14.107 -0.049 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.001 -12.505 -0.014 1.00 0.00 H new ATOM 408 N GLY A 30 3.831 -13.877 -5.082 1.00 0.00 N ATOM 409 CA GLY A 30 3.013 -14.559 -6.069 1.00 0.00 C ATOM 410 C GLY A 30 1.562 -14.665 -5.642 1.00 0.00 C ATOM 411 O GLY A 30 0.998 -15.757 -5.600 1.00 0.00 O ATOM 0 H GLY A 30 4.034 -12.901 -5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.072 -14.025 -7.017 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.413 -15.559 -6.240 1.00 0.00 H new ATOM 415 N TYR A 31 0.957 -13.524 -5.324 1.00 0.00 N ATOM 416 CA TYR A 31 -0.437 -13.493 -4.897 1.00 0.00 C ATOM 417 C TYR A 31 -1.271 -12.628 -5.840 1.00 0.00 C ATOM 418 O TYR A 31 -0.836 -11.556 -6.261 1.00 0.00 O ATOM 419 CB TYR A 31 -0.540 -12.958 -3.468 1.00 0.00 C ATOM 420 CG TYR A 31 -1.708 -13.523 -2.691 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.974 -12.959 -2.794 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.544 -14.621 -1.855 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.043 -13.476 -2.087 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.609 -15.141 -1.145 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.856 -14.565 -1.264 1.00 0.00 C ATOM 426 OH TYR A 31 -4.918 -15.082 -0.558 1.00 0.00 O ATOM 0 H TYR A 31 1.410 -12.611 -5.354 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.827 -14.511 -4.925 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.384 -13.187 -2.936 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.628 -11.872 -3.501 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.125 -12.104 -3.436 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.569 -15.075 -1.759 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.021 -13.028 -2.179 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.465 -15.995 -0.500 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.616 -15.848 -0.027 1.00 0.00 H new ATOM 436 N GLU A 32 -2.466 -13.105 -6.173 1.00 0.00 N ATOM 437 CA GLU A 32 -3.356 -12.377 -7.073 1.00 0.00 C ATOM 438 C GLU A 32 -4.326 -11.493 -6.292 1.00 0.00 C ATOM 439 O GLU A 32 -4.534 -11.688 -5.095 1.00 0.00 O ATOM 440 CB GLU A 32 -4.135 -13.356 -7.954 1.00 0.00 C ATOM 441 CG GLU A 32 -3.564 -13.497 -9.356 1.00 0.00 C ATOM 442 CD GLU A 32 -3.996 -14.781 -10.035 1.00 0.00 C ATOM 443 OE1 GLU A 32 -5.212 -15.069 -10.043 1.00 0.00 O ATOM 444 OE2 GLU A 32 -3.120 -15.500 -10.559 1.00 0.00 O ATOM 0 H GLU A 32 -2.841 -13.991 -5.834 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.743 -11.735 -7.706 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.145 -14.335 -7.474 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.171 -13.024 -8.024 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.880 -12.647 -9.960 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.476 -13.465 -9.306 1.00 0.00 H new ATOM 451 N GLY A 33 -4.917 -10.522 -6.981 1.00 0.00 N ATOM 452 CA GLY A 33 -5.860 -9.623 -6.342 1.00 0.00 C ATOM 453 C GLY A 33 -5.243 -8.276 -6.010 1.00 0.00 C ATOM 454 O GLY A 33 -4.107 -8.205 -5.543 1.00 0.00 O ATOM 0 H GLY A 33 -4.759 -10.342 -7.972 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.718 -9.475 -6.998 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.234 -10.083 -5.428 1.00 0.00 H new ATOM 458 N VAL A 34 -5.996 -7.207 -6.255 1.00 0.00 N ATOM 459 CA VAL A 34 -5.517 -5.856 -5.982 1.00 0.00 C ATOM 460 C VAL A 34 -5.105 -5.705 -4.519 1.00 0.00 C ATOM 461 O VAL A 34 -4.020 -5.209 -4.217 1.00 0.00 O ATOM 462 CB VAL A 34 -6.590 -4.803 -6.318 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.086 -3.399 -6.012 1.00 0.00 C ATOM 464 CG2 VAL A 34 -6.997 -4.922 -7.778 1.00 0.00 C ATOM 0 H VAL A 34 -6.939 -7.250 -6.642 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.648 -5.691 -6.618 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.465 -4.987 -5.695 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.861 -2.673 -6.257 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.840 -3.323 -4.953 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.196 -3.194 -6.607 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.756 -4.174 -8.006 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.126 -4.761 -8.413 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.402 -5.917 -7.963 1.00 0.00 H new ATOM 474 N TYR A 35 -5.978 -6.140 -3.617 1.00 0.00 N ATOM 475 CA TYR A 35 -5.705 -6.059 -2.188 1.00 0.00 C ATOM 476 C TYR A 35 -5.536 -7.453 -1.594 1.00 0.00 C ATOM 477 O TYR A 35 -6.061 -7.753 -0.521 1.00 0.00 O ATOM 478 CB TYR A 35 -6.830 -5.309 -1.474 1.00 0.00 C ATOM 479 CG TYR A 35 -7.232 -4.032 -2.168 1.00 0.00 C ATOM 480 CD1 TYR A 35 -6.285 -3.069 -2.495 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.558 -3.788 -2.496 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.651 -1.897 -3.131 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.933 -2.619 -3.131 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.974 -1.677 -3.446 1.00 0.00 C ATOM 485 OH TYR A 35 -8.343 -0.511 -4.079 1.00 0.00 O ATOM 0 H TYR A 35 -6.881 -6.552 -3.851 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.774 -5.510 -2.046 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.700 -5.961 -1.397 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.514 -5.077 -0.457 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.247 -3.239 -2.249 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -9.310 -4.524 -2.251 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.904 -1.158 -3.379 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.969 -2.444 -3.379 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.311 -0.513 -4.230 1.00 0.00 H new ATOM 495 N CYS A 36 -4.806 -8.304 -2.307 1.00 0.00 N ATOM 496 CA CYS A 36 -4.564 -9.674 -1.861 1.00 0.00 C ATOM 497 C CYS A 36 -5.874 -10.375 -1.517 1.00 0.00 C ATOM 498 O CYS A 36 -6.413 -10.207 -0.423 1.00 0.00 O ATOM 499 CB CYS A 36 -3.632 -9.682 -0.649 1.00 0.00 C ATOM 500 SG CYS A 36 -1.888 -10.012 -1.059 1.00 0.00 S ATOM 0 H CYS A 36 -4.370 -8.070 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.088 -10.216 -2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.700 -8.718 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.978 -10.437 0.058 1.00 0.00 H new ATOM 505 N GLU A 37 -6.380 -11.163 -2.460 1.00 0.00 N ATOM 506 CA GLU A 37 -7.625 -11.891 -2.258 1.00 0.00 C ATOM 507 C GLU A 37 -7.815 -12.957 -3.334 1.00 0.00 C ATOM 508 O GLU A 37 -8.280 -14.061 -3.051 1.00 0.00 O ATOM 509 CB GLU A 37 -8.811 -10.925 -2.267 1.00 0.00 C ATOM 510 CG GLU A 37 -8.864 -10.041 -3.503 1.00 0.00 C ATOM 511 CD GLU A 37 -9.323 -8.629 -3.190 1.00 0.00 C ATOM 512 OE1 GLU A 37 -8.852 -8.061 -2.183 1.00 0.00 O ATOM 513 OE2 GLU A 37 -10.154 -8.092 -3.951 1.00 0.00 O ATOM 0 H GLU A 37 -5.946 -11.313 -3.371 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.574 -12.386 -1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.736 -11.497 -2.200 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.762 -10.293 -1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.876 -10.005 -3.962 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.539 -10.485 -4.234 1.00 0.00 H new ATOM 520 N ILE A 38 -7.455 -12.618 -4.567 1.00 0.00 N ATOM 521 CA ILE A 38 -7.589 -13.545 -5.684 1.00 0.00 C ATOM 522 C ILE A 38 -6.329 -14.388 -5.856 1.00 0.00 C ATOM 523 O ILE A 38 -6.078 -15.311 -5.080 1.00 0.00 O ATOM 524 CB ILE A 38 -7.877 -12.797 -7.001 1.00 0.00 C ATOM 525 CG1 ILE A 38 -9.056 -11.839 -6.819 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.159 -13.784 -8.124 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.235 -12.465 -6.105 1.00 0.00 C ATOM 0 H ILE A 38 -7.068 -11.708 -4.818 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.430 -14.199 -5.453 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.996 -12.215 -7.270 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.722 -10.967 -6.257 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.380 -11.484 -7.797 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.360 -13.238 -9.046 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.293 -14.430 -8.266 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.026 -14.391 -7.865 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.035 -11.730 -6.010 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.594 -13.321 -6.677 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.926 -12.795 -5.113 1.00 0.00 H new