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= -0.835 K(o=-1.9,f=2.1) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= -1.09 USER MOD Single : A 8 ASN : amide:sc= -0.763 K(o=-0.76,f=-3!) USER MOD Single : A 11 GLN : amide:sc= -0.0536 X(o=-0.054,f=-0.51) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc=-0.00605 USER MOD Single : A 19 GLN : amide:sc= -0.725 X(o=-0.73,f=-0.89) USER MOD Single : A 24 GLN : amide:sc= -0.165 K(o=-0.17,f=-2.6!) USER MOD Single : A 28 MET CE :methyl 140:sc= -0.472 (180deg=-3.39!) USER MOD Single : A 35 TYR OH : rot -46:sc= 0.482 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -4.101 -1.359 6.484 1.00 0.00 N ATOM 99 CA ASN A 8 -3.750 -2.170 5.322 1.00 0.00 C ATOM 100 C ASN A 8 -4.984 -2.460 4.464 1.00 0.00 C ATOM 101 O ASN A 8 -5.925 -3.108 4.922 1.00 0.00 O ATOM 102 CB ASN A 8 -3.106 -3.484 5.768 1.00 0.00 C ATOM 103 CG ASN A 8 -1.699 -3.289 6.297 1.00 0.00 C ATOM 104 OD1 ASN A 8 -1.182 -2.172 6.322 1.00 0.00 O ATOM 105 ND2 ASN A 8 -1.069 -4.378 6.721 1.00 0.00 N ATOM 0 HA ASN A 8 -3.036 -1.607 4.721 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.722 -3.943 6.542 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.082 -4.177 4.927 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.119 -4.308 7.085 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.535 -5.284 6.682 1.00 0.00 H new ATOM 112 N PRO A 9 -4.998 -1.989 3.205 1.00 0.00 N ATOM 113 CA PRO A 9 -6.128 -2.210 2.295 1.00 0.00 C ATOM 114 C PRO A 9 -6.310 -3.688 1.957 1.00 0.00 C ATOM 115 O PRO A 9 -7.419 -4.137 1.671 1.00 0.00 O ATOM 116 CB PRO A 9 -5.747 -1.414 1.042 1.00 0.00 C ATOM 117 CG PRO A 9 -4.265 -1.282 1.105 1.00 0.00 C ATOM 118 CD PRO A 9 -3.921 -1.209 2.566 1.00 0.00 C ATOM 0 HA PRO A 9 -7.074 -1.897 2.736 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.059 -1.932 0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.230 -0.437 1.033 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.776 -2.133 0.630 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.930 -0.388 0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.939 -1.636 2.770 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.902 -0.180 2.924 1.00 0.00 H new ATOM 126 N CYS A 10 -5.212 -4.435 1.992 1.00 0.00 N ATOM 127 CA CYS A 10 -5.240 -5.859 1.695 1.00 0.00 C ATOM 128 C CYS A 10 -5.905 -6.639 2.825 1.00 0.00 C ATOM 129 O CYS A 10 -5.776 -6.283 3.996 1.00 0.00 O ATOM 130 CB CYS A 10 -3.817 -6.372 1.476 1.00 0.00 C ATOM 131 SG CYS A 10 -3.057 -5.818 -0.084 1.00 0.00 S ATOM 0 H CYS A 10 -4.287 -4.073 2.225 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.823 -6.008 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.193 -6.045 2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.828 -7.462 1.495 1.00 0.00 H new ATOM 136 N GLN A 11 -6.612 -7.710 2.469 1.00 0.00 N ATOM 137 CA GLN A 11 -7.288 -8.539 3.462 1.00 0.00 C ATOM 138 C GLN A 11 -6.433 -9.745 3.816 1.00 0.00 C ATOM 139 O GLN A 11 -6.928 -10.866 3.948 1.00 0.00 O ATOM 140 CB GLN A 11 -8.655 -8.991 2.946 1.00 0.00 C ATOM 141 CG GLN A 11 -9.484 -7.863 2.352 1.00 0.00 C ATOM 142 CD GLN A 11 -10.701 -7.526 3.193 1.00 0.00 C ATOM 143 OE1 GLN A 11 -10.672 -7.639 4.419 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.776 -7.109 2.537 1.00 0.00 N ATOM 0 H GLN A 11 -6.731 -8.022 1.505 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.439 -7.942 4.361 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.512 -9.763 2.190 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.211 -9.447 3.765 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.861 -6.975 2.249 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.807 -8.144 1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -11.754 -7.031 1.520 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.624 -6.867 3.049 1.00 0.00 H new ATOM 153 N ASN A 12 -5.147 -9.491 3.968 1.00 0.00 N ATOM 154 CA ASN A 12 -4.185 -10.527 4.309 1.00 0.00 C ATOM 155 C ASN A 12 -3.025 -9.923 5.098 1.00 0.00 C ATOM 156 O ASN A 12 -3.142 -8.819 5.629 1.00 0.00 O ATOM 157 CB ASN A 12 -3.682 -11.202 3.031 1.00 0.00 C ATOM 158 CG ASN A 12 -4.529 -12.396 2.636 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.421 -13.471 3.224 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.380 -12.212 1.632 1.00 0.00 N ATOM 0 H ASN A 12 -4.738 -8.563 3.859 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.667 -11.280 4.933 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.679 -10.477 2.217 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.650 -11.523 3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.976 -12.979 1.321 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.437 -11.303 1.172 1.00 0.00 H new ATOM 167 N ASP A 13 -1.904 -10.635 5.162 1.00 0.00 N ATOM 168 CA ASP A 13 -0.732 -10.138 5.875 1.00 0.00 C ATOM 169 C ASP A 13 0.157 -9.327 4.935 1.00 0.00 C ATOM 170 O ASP A 13 1.380 -9.471 4.938 1.00 0.00 O ATOM 171 CB ASP A 13 0.060 -11.303 6.474 1.00 0.00 C ATOM 172 CG ASP A 13 -0.696 -12.006 7.584 1.00 0.00 C ATOM 173 OD1 ASP A 13 -1.788 -12.545 7.310 1.00 0.00 O ATOM 174 OD2 ASP A 13 -0.196 -12.017 8.729 1.00 0.00 O ATOM 0 H ASP A 13 -1.782 -11.552 4.732 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.068 -9.490 6.684 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.296 -12.020 5.688 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.009 -10.932 6.862 1.00 0.00 H new ATOM 179 N ALA A 14 -0.473 -8.479 4.124 1.00 0.00 N ATOM 180 CA ALA A 14 0.236 -7.648 3.170 1.00 0.00 C ATOM 181 C ALA A 14 0.962 -6.497 3.854 1.00 0.00 C ATOM 182 O ALA A 14 0.999 -6.409 5.081 1.00 0.00 O ATOM 183 CB ALA A 14 -0.745 -7.114 2.143 1.00 0.00 C ATOM 0 H ALA A 14 -1.485 -8.353 4.114 1.00 0.00 H new ATOM 0 HA ALA A 14 0.991 -8.261 2.677 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.215 -6.489 1.424 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.215 -7.948 1.621 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.510 -6.521 2.644 1.00 0.00 H new ATOM 189 N THR A 15 1.535 -5.618 3.042 1.00 0.00 N ATOM 190 CA THR A 15 2.263 -4.462 3.546 1.00 0.00 C ATOM 191 C THR A 15 1.690 -3.174 2.959 1.00 0.00 C ATOM 192 O THR A 15 1.243 -3.151 1.812 1.00 0.00 O ATOM 193 CB THR A 15 3.750 -4.591 3.205 1.00 0.00 C ATOM 194 OG1 THR A 15 4.325 -5.689 3.889 1.00 0.00 O ATOM 195 CG2 THR A 15 4.567 -3.366 3.553 1.00 0.00 C ATOM 0 H THR A 15 1.509 -5.685 2.025 1.00 0.00 H new ATOM 0 HA THR A 15 2.154 -4.423 4.630 1.00 0.00 H new ATOM 0 HB THR A 15 3.779 -4.728 2.124 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.275 -5.757 3.658 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.609 -3.535 3.282 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.184 -2.505 3.005 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.497 -3.174 4.624 1.00 0.00 H new ATOM 202 N CYS A 16 1.703 -2.108 3.751 1.00 0.00 N ATOM 203 CA CYS A 16 1.177 -0.821 3.305 1.00 0.00 C ATOM 204 C CYS A 16 2.263 0.017 2.640 1.00 0.00 C ATOM 205 O CYS A 16 3.354 0.186 3.186 1.00 0.00 O ATOM 206 CB CYS A 16 0.577 -0.056 4.488 1.00 0.00 C ATOM 207 SG CYS A 16 -0.078 1.591 4.058 1.00 0.00 S ATOM 0 H CYS A 16 2.071 -2.108 4.702 1.00 0.00 H new ATOM 0 HA CYS A 16 0.396 -1.014 2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.226 -0.652 4.922 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.341 0.059 5.257 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.564 2.156 5.123 1.00 0.00 H new ATOM 212 N LEU A 17 1.954 0.543 1.460 1.00 0.00 N ATOM 213 CA LEU A 17 2.899 1.368 0.716 1.00 0.00 C ATOM 214 C LEU A 17 2.164 2.418 -0.111 1.00 0.00 C ATOM 215 O LEU A 17 2.277 2.451 -1.337 1.00 0.00 O ATOM 216 CB LEU A 17 3.768 0.496 -0.193 1.00 0.00 C ATOM 217 CG LEU A 17 5.188 1.013 -0.422 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.158 2.433 -0.966 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.992 0.951 0.869 1.00 0.00 C ATOM 0 H LEU A 17 1.054 0.412 0.997 1.00 0.00 H new ATOM 0 HA LEU A 17 3.542 1.880 1.432 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.827 -0.504 0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.273 0.399 -1.159 1.00 0.00 H new ATOM 0 HG LEU A 17 5.673 0.374 -1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.178 2.784 -1.123 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.619 2.448 -1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.655 3.086 -0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.000 1.323 0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.509 1.566 1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.043 -0.081 1.217 1.00 0.00 H new ATOM 231 N ASP A 18 1.407 3.273 0.567 1.00 0.00 N ATOM 232 CA ASP A 18 0.649 4.323 -0.102 1.00 0.00 C ATOM 233 C ASP A 18 1.466 5.609 -0.204 1.00 0.00 C ATOM 234 O ASP A 18 2.135 6.007 0.748 1.00 0.00 O ATOM 235 CB ASP A 18 -0.662 4.589 0.645 1.00 0.00 C ATOM 236 CG ASP A 18 -0.437 5.189 2.019 1.00 0.00 C ATOM 237 OD1 ASP A 18 0.203 4.522 2.860 1.00 0.00 O ATOM 238 OD2 ASP A 18 -0.901 6.324 2.255 1.00 0.00 O ATOM 0 H ASP A 18 1.302 3.259 1.581 1.00 0.00 H new ATOM 0 HA ASP A 18 0.420 3.984 -1.112 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.282 5.264 0.055 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.215 3.655 0.746 1.00 0.00 H new ATOM 243 N GLN A 19 1.403 6.252 -1.365 1.00 0.00 N ATOM 244 CA GLN A 19 2.135 7.493 -1.592 1.00 0.00 C ATOM 245 C GLN A 19 1.203 8.588 -2.098 1.00 0.00 C ATOM 246 O GLN A 19 -0.017 8.419 -2.121 1.00 0.00 O ATOM 247 CB GLN A 19 3.267 7.266 -2.596 1.00 0.00 C ATOM 248 CG GLN A 19 4.157 6.083 -2.251 1.00 0.00 C ATOM 249 CD GLN A 19 5.350 5.961 -3.179 1.00 0.00 C ATOM 250 OE1 GLN A 19 5.839 6.955 -3.716 1.00 0.00 O ATOM 251 NE2 GLN A 19 5.825 4.735 -3.372 1.00 0.00 N ATOM 0 H GLN A 19 0.853 5.935 -2.163 1.00 0.00 H new ATOM 0 HA GLN A 19 2.561 7.814 -0.641 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.838 7.111 -3.586 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.879 8.166 -2.651 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.509 6.185 -1.224 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.570 5.166 -2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.388 3.940 -2.906 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.626 4.589 -3.986 1.00 0.00 H new ATOM 260 N ILE A 20 1.783 9.714 -2.503 1.00 0.00 N ATOM 261 CA ILE A 20 1.003 10.837 -3.006 1.00 0.00 C ATOM 262 C ILE A 20 0.178 10.431 -4.225 1.00 0.00 C ATOM 263 O ILE A 20 0.724 9.998 -5.240 1.00 0.00 O ATOM 264 CB ILE A 20 1.911 12.028 -3.381 1.00 0.00 C ATOM 265 CG1 ILE A 20 1.067 13.241 -3.782 1.00 0.00 C ATOM 266 CG2 ILE A 20 2.862 11.641 -4.506 1.00 0.00 C ATOM 267 CD1 ILE A 20 0.894 14.249 -2.668 1.00 0.00 C ATOM 0 H ILE A 20 2.791 9.872 -2.492 1.00 0.00 H new ATOM 0 HA ILE A 20 0.331 11.143 -2.204 1.00 0.00 H new ATOM 0 HB ILE A 20 2.505 12.297 -2.507 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.533 13.732 -4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.085 12.899 -4.108 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.494 12.493 -4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.487 10.808 -4.184 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.287 11.345 -5.383 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.286 15.082 -3.022 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.400 13.774 -1.821 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.871 14.619 -2.358 1.00 0.00 H new ATOM 279 N GLY A 21 -1.139 10.573 -4.114 1.00 0.00 N ATOM 280 CA GLY A 21 -2.017 10.216 -5.214 1.00 0.00 C ATOM 281 C GLY A 21 -2.532 8.793 -5.107 1.00 0.00 C ATOM 282 O GLY A 21 -3.433 8.510 -4.318 1.00 0.00 O ATOM 0 H GLY A 21 -1.613 10.928 -3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.862 10.904 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.481 10.335 -6.156 1.00 0.00 H new ATOM 286 N GLU A 22 -1.958 7.898 -5.903 1.00 0.00 N ATOM 287 CA GLU A 22 -2.363 6.497 -5.893 1.00 0.00 C ATOM 288 C GLU A 22 -1.454 5.676 -4.984 1.00 0.00 C ATOM 289 O GLU A 22 -0.240 5.874 -4.961 1.00 0.00 O ATOM 290 CB GLU A 22 -2.340 5.928 -7.315 1.00 0.00 C ATOM 291 CG GLU A 22 -3.707 5.498 -7.819 1.00 0.00 C ATOM 292 CD GLU A 22 -3.985 5.974 -9.231 1.00 0.00 C ATOM 293 OE1 GLU A 22 -3.200 5.629 -10.140 1.00 0.00 O ATOM 294 OE2 GLU A 22 -4.989 6.691 -9.430 1.00 0.00 O ATOM 0 H GLU A 22 -1.212 8.117 -6.563 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.380 6.439 -5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.932 6.679 -7.992 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.665 5.072 -7.344 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.777 4.411 -7.786 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.475 5.887 -7.151 1.00 0.00 H new ATOM 301 N PHE A 23 -2.052 4.754 -4.235 1.00 0.00 N ATOM 302 CA PHE A 23 -1.295 3.903 -3.324 1.00 0.00 C ATOM 303 C PHE A 23 -1.080 2.517 -3.922 1.00 0.00 C ATOM 304 O PHE A 23 -1.576 2.212 -5.006 1.00 0.00 O ATOM 305 CB PHE A 23 -2.022 3.784 -1.982 1.00 0.00 C ATOM 306 CG PHE A 23 -3.347 3.082 -2.071 1.00 0.00 C ATOM 307 CD1 PHE A 23 -4.481 3.764 -2.483 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.459 1.740 -1.744 1.00 0.00 C ATOM 309 CE1 PHE A 23 -5.702 3.123 -2.566 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.677 1.092 -1.824 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.800 1.784 -2.236 1.00 0.00 C ATOM 0 H PHE A 23 -3.057 4.578 -4.241 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.320 4.364 -3.164 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.384 3.248 -1.280 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.177 4.783 -1.573 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.409 4.810 -2.742 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.584 1.194 -1.423 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.578 3.667 -2.888 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.751 0.046 -1.565 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.753 1.280 -2.300 1.00 0.00 H new ATOM 321 N GLN A 24 -0.333 1.682 -3.207 1.00 0.00 N ATOM 322 CA GLN A 24 -0.050 0.327 -3.666 1.00 0.00 C ATOM 323 C GLN A 24 0.121 -0.621 -2.484 1.00 0.00 C ATOM 324 O GLN A 24 0.874 -0.338 -1.550 1.00 0.00 O ATOM 325 CB GLN A 24 1.208 0.311 -4.536 1.00 0.00 C ATOM 326 CG GLN A 24 1.124 -0.655 -5.709 1.00 0.00 C ATOM 327 CD GLN A 24 0.344 -0.086 -6.878 1.00 0.00 C ATOM 328 OE1 GLN A 24 -0.823 0.285 -6.738 1.00 0.00 O ATOM 329 NE2 GLN A 24 0.985 -0.015 -8.037 1.00 0.00 N ATOM 0 H GLN A 24 0.087 1.920 -2.308 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.897 -0.013 -4.262 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.390 1.316 -4.916 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.065 0.044 -3.917 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.131 -0.909 -6.038 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.653 -1.581 -5.379 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.951 -0.334 -8.106 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.512 0.359 -8.860 1.00 0.00 H new ATOM 338 N CYS A 25 -0.580 -1.749 -2.532 1.00 0.00 N ATOM 339 CA CYS A 25 -0.507 -2.742 -1.467 1.00 0.00 C ATOM 340 C CYS A 25 0.308 -3.952 -1.911 1.00 0.00 C ATOM 341 O CYS A 25 -0.132 -4.736 -2.752 1.00 0.00 O ATOM 342 CB CYS A 25 -1.912 -3.183 -1.057 1.00 0.00 C ATOM 343 SG CYS A 25 -1.963 -4.196 0.457 1.00 0.00 S ATOM 0 H CYS A 25 -1.206 -1.998 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.012 -2.286 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.530 -2.298 -0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.356 -3.750 -1.875 1.00 0.00 H new ATOM 348 N ILE A 26 1.501 -4.096 -1.343 1.00 0.00 N ATOM 349 CA ILE A 26 2.378 -5.210 -1.683 1.00 0.00 C ATOM 350 C ILE A 26 2.121 -6.408 -0.775 1.00 0.00 C ATOM 351 O ILE A 26 2.148 -6.291 0.449 1.00 0.00 O ATOM 352 CB ILE A 26 3.861 -4.811 -1.580 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.117 -3.511 -2.343 1.00 0.00 C ATOM 354 CG2 ILE A 26 4.748 -5.925 -2.115 1.00 0.00 C ATOM 355 CD1 ILE A 26 3.821 -2.268 -1.533 1.00 0.00 C ATOM 0 H ILE A 26 1.882 -3.456 -0.646 1.00 0.00 H new ATOM 0 HA ILE A 26 2.155 -5.484 -2.714 1.00 0.00 H new ATOM 0 HB ILE A 26 4.105 -4.649 -0.530 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.158 -3.486 -2.664 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.505 -3.502 -3.245 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.794 -5.628 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.583 -6.832 -1.534 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.503 -6.115 -3.160 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.025 -1.383 -2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.773 -2.270 -1.234 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.452 -2.254 -0.644 1.00 0.00 H new ATOM 367 N CYS A 27 1.872 -7.561 -1.388 1.00 0.00 N ATOM 368 CA CYS A 27 1.610 -8.784 -0.641 1.00 0.00 C ATOM 369 C CYS A 27 2.568 -9.894 -1.068 1.00 0.00 C ATOM 370 O CYS A 27 3.608 -9.630 -1.671 1.00 0.00 O ATOM 371 CB CYS A 27 0.159 -9.227 -0.846 1.00 0.00 C ATOM 372 SG CYS A 27 -0.638 -9.881 0.657 1.00 0.00 S ATOM 0 H CYS A 27 1.846 -7.673 -2.402 1.00 0.00 H new ATOM 0 HA CYS A 27 1.771 -8.582 0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.420 -8.379 -1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.130 -9.992 -1.622 1.00 0.00 H new ATOM 377 N MET A 28 2.211 -11.137 -0.752 1.00 0.00 N ATOM 378 CA MET A 28 3.036 -12.288 -1.100 1.00 0.00 C ATOM 379 C MET A 28 3.422 -12.262 -2.580 1.00 0.00 C ATOM 380 O MET A 28 2.652 -11.794 -3.421 1.00 0.00 O ATOM 381 CB MET A 28 2.291 -13.584 -0.771 1.00 0.00 C ATOM 382 CG MET A 28 1.671 -13.592 0.616 1.00 0.00 C ATOM 383 SD MET A 28 1.057 -15.218 1.094 1.00 0.00 S ATOM 384 CE MET A 28 -0.348 -14.765 2.109 1.00 0.00 C ATOM 0 H MET A 28 1.352 -11.372 -0.254 1.00 0.00 H new ATOM 0 HA MET A 28 3.952 -12.242 -0.511 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.507 -13.741 -1.512 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.982 -14.423 -0.856 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.412 -13.260 1.343 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.851 -12.875 0.647 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.176 -15.445 1.908 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.072 -14.830 3.162 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.651 -13.744 1.876 1.00 0.00 H new ATOM 394 N PRO A 29 4.626 -12.757 -2.918 1.00 0.00 N ATOM 395 CA PRO A 29 5.111 -12.781 -4.304 1.00 0.00 C ATOM 396 C PRO A 29 4.091 -13.376 -5.269 1.00 0.00 C ATOM 397 O PRO A 29 3.586 -12.686 -6.155 1.00 0.00 O ATOM 398 CB PRO A 29 6.357 -13.662 -4.225 1.00 0.00 C ATOM 399 CG PRO A 29 6.840 -13.511 -2.825 1.00 0.00 C ATOM 400 CD PRO A 29 5.608 -13.330 -1.979 1.00 0.00 C ATOM 0 HA PRO A 29 5.305 -11.779 -4.686 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.122 -14.702 -4.452 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.114 -13.342 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.404 -14.389 -2.510 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.506 -12.654 -2.732 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.262 -14.277 -1.566 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.794 -12.664 -1.137 1.00 0.00 H new ATOM 408 N GLY A 30 3.789 -14.658 -5.093 1.00 0.00 N ATOM 409 CA GLY A 30 2.826 -15.316 -5.956 1.00 0.00 C ATOM 410 C GLY A 30 1.404 -15.142 -5.465 1.00 0.00 C ATOM 411 O GLY A 30 0.706 -16.120 -5.202 1.00 0.00 O ATOM 0 H GLY A 30 4.193 -15.252 -4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.912 -14.914 -6.966 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.061 -16.379 -6.015 1.00 0.00 H new ATOM 415 N TYR A 31 0.981 -13.890 -5.328 1.00 0.00 N ATOM 416 CA TYR A 31 -0.364 -13.589 -4.853 1.00 0.00 C ATOM 417 C TYR A 31 -1.101 -12.692 -5.841 1.00 0.00 C ATOM 418 O TYR A 31 -0.612 -11.624 -6.211 1.00 0.00 O ATOM 419 CB TYR A 31 -0.290 -12.905 -3.487 1.00 0.00 C ATOM 420 CG TYR A 31 -1.476 -13.192 -2.596 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.771 -12.946 -3.030 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.299 -13.712 -1.320 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.857 -13.209 -2.218 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.378 -13.979 -0.502 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.655 -13.727 -0.955 1.00 0.00 C ATOM 426 OH TYR A 31 -4.734 -13.990 -0.144 1.00 0.00 O ATOM 0 H TYR A 31 1.549 -13.069 -5.539 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.915 -14.525 -4.762 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.620 -13.226 -2.979 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.210 -11.828 -3.634 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.932 -12.542 -4.019 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.300 -13.911 -0.962 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.859 -13.010 -2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.223 -14.383 0.487 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.420 -14.351 0.711 1.00 0.00 H new ATOM 436 N GLU A 32 -2.281 -13.130 -6.267 1.00 0.00 N ATOM 437 CA GLU A 32 -3.084 -12.364 -7.212 1.00 0.00 C ATOM 438 C GLU A 32 -4.142 -11.543 -6.482 1.00 0.00 C ATOM 439 O GLU A 32 -4.588 -11.913 -5.396 1.00 0.00 O ATOM 440 CB GLU A 32 -3.750 -13.295 -8.225 1.00 0.00 C ATOM 441 CG GLU A 32 -4.279 -12.578 -9.456 1.00 0.00 C ATOM 442 CD GLU A 32 -3.222 -11.730 -10.135 1.00 0.00 C ATOM 443 OE1 GLU A 32 -2.514 -12.259 -11.019 1.00 0.00 O ATOM 444 OE2 GLU A 32 -3.099 -10.538 -9.783 1.00 0.00 O ATOM 0 H GLU A 32 -2.702 -14.011 -5.973 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.421 -11.681 -7.744 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.031 -14.052 -8.537 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.573 -13.818 -7.738 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.660 -13.313 -10.165 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.119 -11.945 -9.170 1.00 0.00 H new ATOM 451 N GLY A 33 -4.538 -10.427 -7.086 1.00 0.00 N ATOM 452 CA GLY A 33 -5.541 -9.570 -6.478 1.00 0.00 C ATOM 453 C GLY A 33 -5.045 -8.151 -6.283 1.00 0.00 C ATOM 454 O GLY A 33 -3.864 -7.929 -6.024 1.00 0.00 O ATOM 0 H GLY A 33 -4.183 -10.101 -7.985 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.433 -9.558 -7.104 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.834 -9.985 -5.514 1.00 0.00 H new ATOM 458 N VAL A 34 -5.952 -7.189 -6.410 1.00 0.00 N ATOM 459 CA VAL A 34 -5.603 -5.783 -6.248 1.00 0.00 C ATOM 460 C VAL A 34 -5.134 -5.491 -4.827 1.00 0.00 C ATOM 461 O VAL A 34 -4.300 -4.613 -4.604 1.00 0.00 O ATOM 462 CB VAL A 34 -6.794 -4.869 -6.590 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.408 -3.401 -6.468 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.304 -5.179 -7.986 1.00 0.00 C ATOM 0 H VAL A 34 -6.935 -7.357 -6.625 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.787 -5.575 -6.941 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.594 -5.061 -5.875 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.267 -2.777 -6.715 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.090 -3.192 -5.447 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.591 -3.181 -7.155 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.146 -4.527 -8.219 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.506 -5.013 -8.710 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.626 -6.219 -8.033 1.00 0.00 H new ATOM 474 N TYR A 35 -5.674 -6.233 -3.865 1.00 0.00 N ATOM 475 CA TYR A 35 -5.311 -6.049 -2.465 1.00 0.00 C ATOM 476 C TYR A 35 -5.249 -7.388 -1.734 1.00 0.00 C ATOM 477 O TYR A 35 -5.943 -7.595 -0.738 1.00 0.00 O ATOM 478 CB TYR A 35 -6.312 -5.122 -1.776 1.00 0.00 C ATOM 479 CG TYR A 35 -6.530 -3.817 -2.507 1.00 0.00 C ATOM 480 CD1 TYR A 35 -5.470 -2.957 -2.760 1.00 0.00 C ATOM 481 CD2 TYR A 35 -7.796 -3.450 -2.944 1.00 0.00 C ATOM 482 CE1 TYR A 35 -5.666 -1.763 -3.429 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.000 -2.258 -3.612 1.00 0.00 C ATOM 484 CZ TYR A 35 -6.933 -1.418 -3.853 1.00 0.00 C ATOM 485 OH TYR A 35 -7.133 -0.230 -4.517 1.00 0.00 O ATOM 0 H TYR A 35 -6.364 -6.966 -4.030 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.321 -5.594 -2.430 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.267 -5.639 -1.680 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.962 -4.909 -0.766 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.477 -3.225 -2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.634 -4.106 -2.759 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.832 -1.104 -3.619 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.991 -1.985 -3.944 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.665 0.491 -4.046 1.00 0.00 H new ATOM 495 N CYS A 36 -4.414 -8.295 -2.231 1.00 0.00 N ATOM 496 CA CYS A 36 -4.263 -9.612 -1.619 1.00 0.00 C ATOM 497 C CYS A 36 -5.623 -10.255 -1.362 1.00 0.00 C ATOM 498 O CYS A 36 -6.233 -10.040 -0.315 1.00 0.00 O ATOM 499 CB CYS A 36 -3.484 -9.501 -0.308 1.00 0.00 C ATOM 500 SG CYS A 36 -2.282 -10.841 -0.042 1.00 0.00 S ATOM 0 H CYS A 36 -3.832 -8.143 -3.055 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.709 -10.244 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.958 -8.547 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.190 -9.491 0.522 1.00 0.00 H new ATOM 505 N GLU A 37 -6.095 -11.040 -2.324 1.00 0.00 N ATOM 506 CA GLU A 37 -7.386 -11.707 -2.196 1.00 0.00 C ATOM 507 C GLU A 37 -7.584 -12.737 -3.304 1.00 0.00 C ATOM 508 O GLU A 37 -8.117 -13.821 -3.067 1.00 0.00 O ATOM 509 CB GLU A 37 -8.518 -10.678 -2.229 1.00 0.00 C ATOM 510 CG GLU A 37 -8.499 -9.795 -3.466 1.00 0.00 C ATOM 511 CD GLU A 37 -8.847 -8.351 -3.155 1.00 0.00 C ATOM 512 OE1 GLU A 37 -9.460 -8.103 -2.096 1.00 0.00 O ATOM 513 OE2 GLU A 37 -8.507 -7.469 -3.972 1.00 0.00 O ATOM 0 H GLU A 37 -5.605 -11.230 -3.198 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.404 -12.228 -1.239 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.474 -11.199 -2.179 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.452 -10.048 -1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.510 -9.837 -3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.205 -10.186 -4.198 1.00 0.00 H new ATOM 520 N ILE A 38 -7.155 -12.391 -4.513 1.00 0.00 N ATOM 521 CA ILE A 38 -7.289 -13.288 -5.656 1.00 0.00 C ATOM 522 C ILE A 38 -6.066 -14.189 -5.792 1.00 0.00 C ATOM 523 O ILE A 38 -6.186 -15.368 -6.124 1.00 0.00 O ATOM 524 CB ILE A 38 -7.487 -12.498 -6.967 1.00 0.00 C ATOM 525 CG1 ILE A 38 -8.661 -11.527 -6.828 1.00 0.00 C ATOM 526 CG2 ILE A 38 -7.717 -13.449 -8.135 1.00 0.00 C ATOM 527 CD1 ILE A 38 -9.906 -12.164 -6.250 1.00 0.00 C ATOM 0 H ILE A 38 -6.712 -11.497 -4.727 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.170 -13.905 -5.477 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.582 -11.924 -7.166 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.360 -10.694 -6.192 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -8.896 -11.111 -7.808 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -7.855 -12.874 -9.051 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.854 -14.106 -8.245 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.607 -14.049 -7.946 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.697 -11.418 -6.180 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.232 -12.979 -6.897 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.687 -12.555 -5.256 1.00 0.00 H new