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= 0.62 K(o=0.82,f=1.7) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0.202 USER MOD Single : A 8 ASN : amide:sc= -0.845 K(o=-0.84,f=0.45) USER MOD Single : A 11 GLN : amide:sc= -0.165 X(o=-0.17,f=-0.036) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.542 USER MOD Single : A 19 GLN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 MET CE :methyl 169:sc= -0.0757 (180deg=-0.421) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -3.846 -1.267 6.243 1.00 0.00 N ATOM 99 CA ASN A 8 -3.447 -2.093 5.109 1.00 0.00 C ATOM 100 C ASN A 8 -4.662 -2.493 4.271 1.00 0.00 C ATOM 101 O ASN A 8 -5.564 -3.172 4.762 1.00 0.00 O ATOM 102 CB ASN A 8 -2.716 -3.345 5.597 1.00 0.00 C ATOM 103 CG ASN A 8 -1.565 -3.017 6.528 1.00 0.00 C ATOM 104 OD1 ASN A 8 -1.451 -1.894 7.021 1.00 0.00 O ATOM 105 ND2 ASN A 8 -0.704 -3.998 6.773 1.00 0.00 N ATOM 0 HA ASN A 8 -2.774 -1.507 4.483 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.422 -3.997 6.112 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.338 -3.900 4.738 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.091 -3.836 7.392 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.838 -4.913 6.343 1.00 0.00 H new ATOM 112 N PRO A 9 -4.704 -2.082 2.990 1.00 0.00 N ATOM 113 CA PRO A 9 -5.821 -2.409 2.095 1.00 0.00 C ATOM 114 C PRO A 9 -5.916 -3.906 1.819 1.00 0.00 C ATOM 115 O PRO A 9 -7.007 -4.478 1.814 1.00 0.00 O ATOM 116 CB PRO A 9 -5.489 -1.647 0.809 1.00 0.00 C ATOM 117 CG PRO A 9 -4.017 -1.437 0.858 1.00 0.00 C ATOM 118 CD PRO A 9 -3.676 -1.272 2.312 1.00 0.00 C ATOM 0 HA PRO A 9 -6.783 -2.134 2.527 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.778 -2.217 -0.074 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.022 -0.697 0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.486 -2.285 0.426 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.728 -0.555 0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.670 -1.629 2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.718 -0.227 2.620 1.00 0.00 H new ATOM 126 N CYS A 10 -4.767 -4.535 1.593 1.00 0.00 N ATOM 127 CA CYS A 10 -4.714 -5.964 1.321 1.00 0.00 C ATOM 128 C CYS A 10 -5.427 -6.756 2.413 1.00 0.00 C ATOM 129 O CYS A 10 -5.266 -6.473 3.601 1.00 0.00 O ATOM 130 CB CYS A 10 -3.258 -6.421 1.210 1.00 0.00 C ATOM 131 SG CYS A 10 -2.405 -5.830 -0.289 1.00 0.00 S ATOM 0 H CYS A 10 -3.857 -4.074 1.593 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.224 -6.151 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.712 -6.074 2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.228 -7.510 1.227 1.00 0.00 H new ATOM 136 N GLN A 11 -6.211 -7.751 2.009 1.00 0.00 N ATOM 137 CA GLN A 11 -6.940 -8.581 2.962 1.00 0.00 C ATOM 138 C GLN A 11 -6.122 -9.804 3.344 1.00 0.00 C ATOM 139 O GLN A 11 -6.630 -10.922 3.410 1.00 0.00 O ATOM 140 CB GLN A 11 -8.292 -9.008 2.385 1.00 0.00 C ATOM 141 CG GLN A 11 -9.227 -7.842 2.102 1.00 0.00 C ATOM 142 CD GLN A 11 -9.792 -7.878 0.696 1.00 0.00 C ATOM 143 OE1 GLN A 11 -11.001 -7.750 0.496 1.00 0.00 O ATOM 144 NE2 GLN A 11 -8.919 -8.052 -0.289 1.00 0.00 N ATOM 0 H GLN A 11 -6.358 -8.002 1.031 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.118 -7.988 3.859 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.125 -9.562 1.461 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.777 -9.691 3.083 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -10.047 -7.856 2.820 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.689 -6.905 2.250 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.926 -8.154 -0.078 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.241 -8.084 -1.256 1.00 0.00 H new ATOM 153 N ASN A 12 -4.844 -9.566 3.596 1.00 0.00 N ATOM 154 CA ASN A 12 -3.918 -10.620 3.978 1.00 0.00 C ATOM 155 C ASN A 12 -2.815 -10.044 4.864 1.00 0.00 C ATOM 156 O ASN A 12 -2.966 -8.956 5.421 1.00 0.00 O ATOM 157 CB ASN A 12 -3.328 -11.270 2.723 1.00 0.00 C ATOM 158 CG ASN A 12 -4.152 -12.447 2.241 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.918 -13.588 2.643 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.123 -12.180 1.375 1.00 0.00 N ATOM 0 H ASN A 12 -4.421 -8.640 3.542 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.449 -11.385 4.545 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.262 -10.526 1.929 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.312 -11.603 2.933 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.709 -12.934 1.017 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.283 -11.221 1.068 1.00 0.00 H new ATOM 167 N ASP A 13 -1.702 -10.760 4.986 1.00 0.00 N ATOM 168 CA ASP A 13 -0.586 -10.293 5.799 1.00 0.00 C ATOM 169 C ASP A 13 0.382 -9.456 4.964 1.00 0.00 C ATOM 170 O ASP A 13 1.599 -9.557 5.119 1.00 0.00 O ATOM 171 CB ASP A 13 0.152 -11.481 6.420 1.00 0.00 C ATOM 172 CG ASP A 13 -0.592 -12.071 7.601 1.00 0.00 C ATOM 173 OD1 ASP A 13 -1.462 -12.940 7.381 1.00 0.00 O ATOM 174 OD2 ASP A 13 -0.305 -11.666 8.748 1.00 0.00 O ATOM 0 H ASP A 13 -1.549 -11.662 4.534 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.986 -9.666 6.596 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.296 -12.252 5.663 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.143 -11.161 6.742 1.00 0.00 H new ATOM 179 N ALA A 14 -0.167 -8.632 4.071 1.00 0.00 N ATOM 180 CA ALA A 14 0.638 -7.785 3.211 1.00 0.00 C ATOM 181 C ALA A 14 1.145 -6.556 3.957 1.00 0.00 C ATOM 182 O ALA A 14 0.934 -6.414 5.161 1.00 0.00 O ATOM 183 CB ALA A 14 -0.183 -7.372 2.003 1.00 0.00 C ATOM 0 H ALA A 14 -1.173 -8.538 3.929 1.00 0.00 H new ATOM 0 HA ALA A 14 1.511 -8.350 2.884 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.419 -6.735 1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.493 -8.260 1.453 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.065 -6.823 2.333 1.00 0.00 H new ATOM 189 N THR A 15 1.815 -5.672 3.228 1.00 0.00 N ATOM 190 CA THR A 15 2.357 -4.450 3.809 1.00 0.00 C ATOM 191 C THR A 15 1.782 -3.219 3.112 1.00 0.00 C ATOM 192 O THR A 15 1.488 -3.252 1.918 1.00 0.00 O ATOM 193 CB THR A 15 3.886 -4.456 3.703 1.00 0.00 C ATOM 194 OG1 THR A 15 4.437 -5.509 4.470 1.00 0.00 O ATOM 195 CG2 THR A 15 4.536 -3.171 4.171 1.00 0.00 C ATOM 0 H THR A 15 1.996 -5.779 2.230 1.00 0.00 H new ATOM 0 HA THR A 15 2.073 -4.409 4.861 1.00 0.00 H new ATOM 0 HB THR A 15 4.092 -4.581 2.640 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.413 -5.497 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.618 -3.251 4.066 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.173 -2.339 3.567 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.285 -2.996 5.217 1.00 0.00 H new ATOM 202 N CYS A 16 1.624 -2.135 3.866 1.00 0.00 N ATOM 203 CA CYS A 16 1.082 -0.897 3.318 1.00 0.00 C ATOM 204 C CYS A 16 2.196 -0.009 2.774 1.00 0.00 C ATOM 205 O CYS A 16 3.349 -0.112 3.193 1.00 0.00 O ATOM 206 CB CYS A 16 0.289 -0.143 4.389 1.00 0.00 C ATOM 207 SG CYS A 16 -0.378 1.459 3.835 1.00 0.00 S ATOM 0 H CYS A 16 1.863 -2.089 4.856 1.00 0.00 H new ATOM 0 HA CYS A 16 0.414 -1.155 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.536 -0.771 4.724 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.933 0.023 5.252 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.033 2.017 4.810 1.00 0.00 H new ATOM 212 N LEU A 17 1.841 0.864 1.837 1.00 0.00 N ATOM 213 CA LEU A 17 2.808 1.773 1.231 1.00 0.00 C ATOM 214 C LEU A 17 2.107 2.790 0.334 1.00 0.00 C ATOM 215 O LEU A 17 2.068 2.635 -0.887 1.00 0.00 O ATOM 216 CB LEU A 17 3.845 0.985 0.426 1.00 0.00 C ATOM 217 CG LEU A 17 5.296 1.415 0.644 1.00 0.00 C ATOM 218 CD1 LEU A 17 6.244 0.266 0.337 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.626 2.626 -0.215 1.00 0.00 C ATOM 0 H LEU A 17 0.890 0.961 1.480 1.00 0.00 H new ATOM 0 HA LEU A 17 3.317 2.313 2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.753 -0.071 0.679 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.609 1.080 -0.634 1.00 0.00 H new ATOM 0 HG LEU A 17 5.421 1.692 1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.272 0.590 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.022 -0.575 0.994 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.118 -0.042 -0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.662 2.919 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.485 2.376 -1.266 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.968 3.452 0.053 1.00 0.00 H new ATOM 231 N ASP A 18 1.550 3.827 0.949 1.00 0.00 N ATOM 232 CA ASP A 18 0.849 4.869 0.207 1.00 0.00 C ATOM 233 C ASP A 18 1.181 6.250 0.760 1.00 0.00 C ATOM 234 O ASP A 18 1.798 6.375 1.818 1.00 0.00 O ATOM 235 CB ASP A 18 -0.662 4.634 0.266 1.00 0.00 C ATOM 236 CG ASP A 18 -1.199 4.677 1.683 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.417 4.420 2.623 1.00 0.00 O ATOM 238 OD2 ASP A 18 -2.401 4.969 1.853 1.00 0.00 O ATOM 0 H ASP A 18 1.570 3.969 1.959 1.00 0.00 H new ATOM 0 HA ASP A 18 1.179 4.826 -0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.168 5.390 -0.334 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.894 3.666 -0.178 1.00 0.00 H new ATOM 243 N GLN A 19 0.767 7.286 0.038 1.00 0.00 N ATOM 244 CA GLN A 19 1.019 8.660 0.454 1.00 0.00 C ATOM 245 C GLN A 19 -0.085 9.589 -0.039 1.00 0.00 C ATOM 246 O GLN A 19 -1.072 9.138 -0.622 1.00 0.00 O ATOM 247 CB GLN A 19 2.375 9.135 -0.073 1.00 0.00 C ATOM 248 CG GLN A 19 2.489 9.089 -1.588 1.00 0.00 C ATOM 249 CD GLN A 19 3.868 9.477 -2.081 1.00 0.00 C ATOM 250 OE1 GLN A 19 4.012 10.347 -2.941 1.00 0.00 O ATOM 251 NE2 GLN A 19 4.894 8.832 -1.539 1.00 0.00 N ATOM 0 H GLN A 19 0.255 7.199 -0.840 1.00 0.00 H new ATOM 0 HA GLN A 19 1.031 8.686 1.544 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.549 10.156 0.265 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.161 8.517 0.361 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.253 8.083 -1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.749 9.760 -2.025 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.730 8.118 -0.829 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.846 9.051 -1.832 1.00 0.00 H new ATOM 260 N ILE A 20 0.084 10.885 0.198 1.00 0.00 N ATOM 261 CA ILE A 20 -0.900 11.874 -0.224 1.00 0.00 C ATOM 262 C ILE A 20 -0.931 12.003 -1.746 1.00 0.00 C ATOM 263 O ILE A 20 -0.501 13.011 -2.304 1.00 0.00 O ATOM 264 CB ILE A 20 -0.610 13.255 0.401 1.00 0.00 C ATOM 265 CG1 ILE A 20 -1.688 14.267 -0.004 1.00 0.00 C ATOM 266 CG2 ILE A 20 0.770 13.747 -0.009 1.00 0.00 C ATOM 267 CD1 ILE A 20 -2.473 14.815 1.168 1.00 0.00 C ATOM 0 H ILE A 20 0.894 11.275 0.680 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.873 11.527 0.124 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.628 13.152 1.486 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.217 15.095 -0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.377 13.792 -0.702 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.957 14.722 0.441 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.525 13.039 0.332 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.818 13.833 -1.095 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.218 15.525 0.807 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.973 13.996 1.686 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.795 15.319 1.856 1.00 0.00 H new ATOM 279 N GLY A 21 -1.445 10.972 -2.409 1.00 0.00 N ATOM 280 CA GLY A 21 -1.524 10.988 -3.857 1.00 0.00 C ATOM 281 C GLY A 21 -1.301 9.620 -4.469 1.00 0.00 C ATOM 282 O GLY A 21 -1.787 9.335 -5.563 1.00 0.00 O ATOM 0 H GLY A 21 -1.808 10.126 -1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.502 11.362 -4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.782 11.683 -4.250 1.00 0.00 H new ATOM 286 N GLU A 22 -0.560 8.770 -3.762 1.00 0.00 N ATOM 287 CA GLU A 22 -0.274 7.423 -4.244 1.00 0.00 C ATOM 288 C GLU A 22 -1.029 6.378 -3.429 1.00 0.00 C ATOM 289 O GLU A 22 -1.733 6.708 -2.475 1.00 0.00 O ATOM 290 CB GLU A 22 1.230 7.147 -4.180 1.00 0.00 C ATOM 291 CG GLU A 22 1.730 6.245 -5.297 1.00 0.00 C ATOM 292 CD GLU A 22 2.827 6.890 -6.124 1.00 0.00 C ATOM 293 OE1 GLU A 22 2.525 7.846 -6.869 1.00 0.00 O ATOM 294 OE2 GLU A 22 3.987 6.439 -6.024 1.00 0.00 O ATOM 0 H GLU A 22 -0.148 8.990 -2.855 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.607 7.357 -5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.767 8.095 -4.221 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.466 6.688 -3.220 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.103 5.315 -4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.896 5.983 -5.948 1.00 0.00 H new ATOM 301 N PHE A 23 -0.878 5.114 -3.814 1.00 0.00 N ATOM 302 CA PHE A 23 -1.543 4.017 -3.122 1.00 0.00 C ATOM 303 C PHE A 23 -1.119 2.673 -3.708 1.00 0.00 C ATOM 304 O PHE A 23 -1.579 2.280 -4.782 1.00 0.00 O ATOM 305 CB PHE A 23 -3.062 4.174 -3.216 1.00 0.00 C ATOM 306 CG PHE A 23 -3.829 3.046 -2.581 1.00 0.00 C ATOM 307 CD1 PHE A 23 -3.625 2.714 -1.251 1.00 0.00 C ATOM 308 CD2 PHE A 23 -4.751 2.319 -3.316 1.00 0.00 C ATOM 309 CE1 PHE A 23 -4.326 1.678 -0.666 1.00 0.00 C ATOM 310 CE2 PHE A 23 -5.456 1.282 -2.736 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.244 0.960 -1.410 1.00 0.00 C ATOM 0 H PHE A 23 -0.300 4.825 -4.603 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.248 4.046 -2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.351 5.111 -2.740 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.346 4.249 -4.266 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.909 3.272 -0.665 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.921 2.565 -4.354 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.157 1.429 0.371 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.173 0.723 -3.320 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.794 0.149 -0.955 1.00 0.00 H new ATOM 321 N GLN A 24 -0.240 1.974 -2.999 1.00 0.00 N ATOM 322 CA GLN A 24 0.246 0.676 -3.453 1.00 0.00 C ATOM 323 C GLN A 24 0.452 -0.272 -2.276 1.00 0.00 C ATOM 324 O GLN A 24 1.056 0.094 -1.269 1.00 0.00 O ATOM 325 CB GLN A 24 1.555 0.840 -4.226 1.00 0.00 C ATOM 326 CG GLN A 24 1.441 1.772 -5.422 1.00 0.00 C ATOM 327 CD GLN A 24 2.781 2.048 -6.075 1.00 0.00 C ATOM 328 OE1 GLN A 24 3.126 1.446 -7.093 1.00 0.00 O ATOM 329 NE2 GLN A 24 3.546 2.965 -5.492 1.00 0.00 N ATOM 0 H GLN A 24 0.150 2.284 -2.109 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.507 0.246 -4.114 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.321 1.221 -3.551 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.890 -0.139 -4.569 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.766 1.333 -6.157 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.995 2.714 -5.103 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.221 3.440 -4.650 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.458 3.194 -5.887 1.00 0.00 H new ATOM 338 N CYS A 25 -0.053 -1.493 -2.414 1.00 0.00 N ATOM 339 CA CYS A 25 0.075 -2.499 -1.365 1.00 0.00 C ATOM 340 C CYS A 25 1.050 -3.594 -1.784 1.00 0.00 C ATOM 341 O CYS A 25 1.060 -4.018 -2.940 1.00 0.00 O ATOM 342 CB CYS A 25 -1.292 -3.110 -1.048 1.00 0.00 C ATOM 343 SG CYS A 25 -1.289 -4.264 0.363 1.00 0.00 S ATOM 0 H CYS A 25 -0.555 -1.811 -3.243 1.00 0.00 H new ATOM 0 HA CYS A 25 0.463 -2.012 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.998 -2.305 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.656 -3.635 -1.931 1.00 0.00 H new ATOM 348 N ILE A 26 1.867 -4.048 -0.839 1.00 0.00 N ATOM 349 CA ILE A 26 2.843 -5.096 -1.115 1.00 0.00 C ATOM 350 C ILE A 26 2.241 -6.474 -0.869 1.00 0.00 C ATOM 351 O ILE A 26 2.305 -7.003 0.241 1.00 0.00 O ATOM 352 CB ILE A 26 4.107 -4.934 -0.251 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.643 -3.506 -0.359 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.170 -5.937 -0.675 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.001 -2.543 0.615 1.00 0.00 C ATOM 0 H ILE A 26 1.873 -3.708 0.122 1.00 0.00 H new ATOM 0 HA ILE A 26 3.123 -5.003 -2.164 1.00 0.00 H new ATOM 0 HB ILE A 26 3.846 -5.128 0.789 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.720 -3.517 -0.190 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.484 -3.143 -1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.058 -5.810 -0.055 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.784 -6.949 -0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.431 -5.771 -1.720 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.430 -1.550 0.481 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.927 -2.502 0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.182 -2.882 1.635 1.00 0.00 H new ATOM 367 N CYS A 27 1.650 -7.046 -1.910 1.00 0.00 N ATOM 368 CA CYS A 27 1.025 -8.359 -1.814 1.00 0.00 C ATOM 369 C CYS A 27 2.044 -9.427 -1.424 1.00 0.00 C ATOM 370 O CYS A 27 3.162 -9.115 -1.013 1.00 0.00 O ATOM 371 CB CYS A 27 0.361 -8.727 -3.143 1.00 0.00 C ATOM 372 SG CYS A 27 -1.448 -8.928 -3.040 1.00 0.00 S ATOM 0 H CYS A 27 1.590 -6.619 -2.834 1.00 0.00 H new ATOM 0 HA CYS A 27 0.264 -8.314 -1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.589 -7.954 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.799 -9.655 -3.511 1.00 0.00 H new ATOM 377 N MET A 28 1.643 -10.687 -1.556 1.00 0.00 N ATOM 378 CA MET A 28 2.512 -11.809 -1.220 1.00 0.00 C ATOM 379 C MET A 28 3.110 -12.429 -2.480 1.00 0.00 C ATOM 380 O MET A 28 2.546 -12.309 -3.568 1.00 0.00 O ATOM 381 CB MET A 28 1.725 -12.865 -0.440 1.00 0.00 C ATOM 382 CG MET A 28 1.159 -12.351 0.875 1.00 0.00 C ATOM 383 SD MET A 28 -0.089 -13.451 1.570 1.00 0.00 S ATOM 384 CE MET A 28 0.806 -15.001 1.606 1.00 0.00 C ATOM 0 H MET A 28 0.719 -10.957 -1.894 1.00 0.00 H new ATOM 0 HA MET A 28 3.328 -11.438 -0.600 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.907 -13.229 -1.061 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.375 -13.716 -0.239 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.970 -12.229 1.592 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.722 -11.365 0.717 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.243 -15.733 2.186 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.938 -15.369 0.588 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.782 -14.847 2.066 1.00 0.00 H new ATOM 394 N PRO A 29 4.266 -13.104 -2.353 1.00 0.00 N ATOM 395 CA PRO A 29 4.937 -13.745 -3.489 1.00 0.00 C ATOM 396 C PRO A 29 4.023 -14.726 -4.216 1.00 0.00 C ATOM 397 O PRO A 29 3.921 -15.893 -3.836 1.00 0.00 O ATOM 398 CB PRO A 29 6.122 -14.484 -2.851 1.00 0.00 C ATOM 399 CG PRO A 29 5.826 -14.526 -1.390 1.00 0.00 C ATOM 400 CD PRO A 29 5.007 -13.302 -1.099 1.00 0.00 C ATOM 0 HA PRO A 29 5.238 -13.018 -4.243 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.224 -15.489 -3.260 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.060 -13.964 -3.047 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.280 -15.432 -1.128 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.746 -14.528 -0.805 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.337 -13.455 -0.253 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.634 -12.443 -0.859 1.00 0.00 H new ATOM 408 N GLY A 30 3.361 -14.244 -5.262 1.00 0.00 N ATOM 409 CA GLY A 30 2.462 -15.090 -6.024 1.00 0.00 C ATOM 410 C GLY A 30 1.021 -14.956 -5.572 1.00 0.00 C ATOM 411 O GLY A 30 0.289 -15.942 -5.504 1.00 0.00 O ATOM 0 H GLY A 30 3.431 -13.283 -5.596 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.534 -14.833 -7.081 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.775 -16.129 -5.927 1.00 0.00 H new ATOM 415 N TYR A 31 0.617 -13.730 -5.259 1.00 0.00 N ATOM 416 CA TYR A 31 -0.743 -13.464 -4.806 1.00 0.00 C ATOM 417 C TYR A 31 -1.447 -12.497 -5.753 1.00 0.00 C ATOM 418 O TYR A 31 -1.006 -11.362 -5.936 1.00 0.00 O ATOM 419 CB TYR A 31 -0.722 -12.887 -3.390 1.00 0.00 C ATOM 420 CG TYR A 31 -1.944 -13.235 -2.569 1.00 0.00 C ATOM 421 CD1 TYR A 31 -3.211 -12.818 -2.960 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.830 -13.981 -1.404 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.328 -13.136 -2.211 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.942 -14.304 -0.650 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.187 -13.879 -1.057 1.00 0.00 C ATOM 426 OH TYR A 31 -5.297 -14.198 -0.309 1.00 0.00 O ATOM 0 H TYR A 31 1.213 -12.904 -5.311 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.294 -14.405 -4.800 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.166 -13.250 -2.873 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.634 -11.802 -3.451 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.324 -12.237 -3.863 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.855 -14.315 -1.081 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.306 -12.805 -2.527 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.835 -14.886 0.253 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.025 -14.725 0.471 1.00 0.00 H new ATOM 436 N GLU A 32 -2.540 -12.953 -6.358 1.00 0.00 N ATOM 437 CA GLU A 32 -3.297 -12.125 -7.289 1.00 0.00 C ATOM 438 C GLU A 32 -4.377 -11.331 -6.561 1.00 0.00 C ATOM 439 O GLU A 32 -4.812 -11.707 -5.473 1.00 0.00 O ATOM 440 CB GLU A 32 -3.928 -12.995 -8.381 1.00 0.00 C ATOM 441 CG GLU A 32 -3.543 -12.576 -9.789 1.00 0.00 C ATOM 442 CD GLU A 32 -4.494 -13.118 -10.839 1.00 0.00 C ATOM 443 OE1 GLU A 32 -4.888 -14.299 -10.730 1.00 0.00 O ATOM 444 OE2 GLU A 32 -4.843 -12.363 -11.771 1.00 0.00 O ATOM 0 H GLU A 32 -2.920 -13.889 -6.220 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.608 -11.419 -7.752 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.630 -14.032 -8.225 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.013 -12.957 -8.283 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.524 -11.488 -9.848 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.533 -12.924 -10.004 1.00 0.00 H new ATOM 451 N GLY A 33 -4.806 -10.229 -7.171 1.00 0.00 N ATOM 452 CA GLY A 33 -5.831 -9.396 -6.569 1.00 0.00 C ATOM 453 C GLY A 33 -5.325 -8.006 -6.237 1.00 0.00 C ATOM 454 O GLY A 33 -4.172 -7.836 -5.839 1.00 0.00 O ATOM 0 H GLY A 33 -4.461 -9.899 -8.072 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.678 -9.318 -7.250 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.196 -9.874 -5.660 1.00 0.00 H new ATOM 458 N VAL A 34 -6.188 -7.008 -6.401 1.00 0.00 N ATOM 459 CA VAL A 34 -5.820 -5.625 -6.116 1.00 0.00 C ATOM 460 C VAL A 34 -5.362 -5.465 -4.670 1.00 0.00 C ATOM 461 O VAL A 34 -4.398 -4.752 -4.388 1.00 0.00 O ATOM 462 CB VAL A 34 -6.996 -4.666 -6.387 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.599 -3.224 -6.099 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.471 -4.817 -7.823 1.00 0.00 C ATOM 0 H VAL A 34 -7.146 -7.131 -6.729 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.995 -5.370 -6.782 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.816 -4.926 -5.718 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.446 -2.567 -6.298 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.304 -3.130 -5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.763 -2.942 -6.739 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.302 -4.135 -8.005 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.653 -4.581 -8.504 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.799 -5.843 -7.992 1.00 0.00 H new ATOM 474 N TYR A 35 -6.058 -6.135 -3.757 1.00 0.00 N ATOM 475 CA TYR A 35 -5.722 -6.068 -2.340 1.00 0.00 C ATOM 476 C TYR A 35 -5.514 -7.467 -1.766 1.00 0.00 C ATOM 477 O TYR A 35 -6.066 -7.811 -0.720 1.00 0.00 O ATOM 478 CB TYR A 35 -6.820 -5.335 -1.569 1.00 0.00 C ATOM 479 CG TYR A 35 -7.200 -4.010 -2.183 1.00 0.00 C ATOM 480 CD1 TYR A 35 -6.225 -3.121 -2.621 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.533 -3.648 -2.329 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.569 -1.907 -3.183 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.884 -2.435 -2.892 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.900 -1.569 -3.317 1.00 0.00 C ATOM 485 OH TYR A 35 -8.246 -0.360 -3.878 1.00 0.00 O ATOM 0 H TYR A 35 -6.858 -6.730 -3.973 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.789 -5.514 -2.235 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.704 -5.970 -1.518 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.486 -5.170 -0.544 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.182 -3.384 -2.520 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -9.307 -4.324 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.800 -1.226 -3.516 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.925 -2.167 -2.998 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.222 -0.277 -3.900 1.00 0.00 H new ATOM 495 N CYS A 36 -4.714 -8.271 -2.462 1.00 0.00 N ATOM 496 CA CYS A 36 -4.424 -9.637 -2.029 1.00 0.00 C ATOM 497 C CYS A 36 -5.699 -10.375 -1.627 1.00 0.00 C ATOM 498 O CYS A 36 -5.972 -10.558 -0.441 1.00 0.00 O ATOM 499 CB CYS A 36 -3.437 -9.624 -0.861 1.00 0.00 C ATOM 500 SG CYS A 36 -1.723 -10.008 -1.343 1.00 0.00 S ATOM 0 H CYS A 36 -4.253 -8.000 -3.331 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.977 -10.166 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.460 -8.642 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.765 -10.346 -0.113 1.00 0.00 H new ATOM 505 N GLU A 37 -6.472 -10.795 -2.620 1.00 0.00 N ATOM 506 CA GLU A 37 -7.717 -11.514 -2.364 1.00 0.00 C ATOM 507 C GLU A 37 -7.732 -12.868 -3.071 1.00 0.00 C ATOM 508 O GLU A 37 -8.419 -13.793 -2.637 1.00 0.00 O ATOM 509 CB GLU A 37 -8.916 -10.677 -2.811 1.00 0.00 C ATOM 510 CG GLU A 37 -8.880 -10.300 -4.283 1.00 0.00 C ATOM 511 CD GLU A 37 -9.939 -9.277 -4.649 1.00 0.00 C ATOM 512 OE1 GLU A 37 -11.117 -9.667 -4.789 1.00 0.00 O ATOM 513 OE2 GLU A 37 -9.589 -8.087 -4.795 1.00 0.00 O ATOM 0 H GLU A 37 -6.261 -10.652 -3.608 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.785 -11.691 -1.291 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.832 -11.233 -2.609 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.957 -9.767 -2.212 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.895 -9.902 -4.528 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.021 -11.196 -4.887 1.00 0.00 H new ATOM 520 N ILE A 38 -6.974 -12.981 -4.158 1.00 0.00 N ATOM 521 CA ILE A 38 -6.909 -14.224 -4.915 1.00 0.00 C ATOM 522 C ILE A 38 -5.795 -15.126 -4.394 1.00 0.00 C ATOM 523 O ILE A 38 -4.686 -15.133 -4.930 1.00 0.00 O ATOM 524 CB ILE A 38 -6.683 -13.954 -6.417 1.00 0.00 C ATOM 525 CG1 ILE A 38 -7.760 -13.008 -6.952 1.00 0.00 C ATOM 526 CG2 ILE A 38 -6.681 -15.258 -7.201 1.00 0.00 C ATOM 527 CD1 ILE A 38 -9.167 -13.419 -6.574 1.00 0.00 C ATOM 0 H ILE A 38 -6.398 -12.227 -4.533 1.00 0.00 H new ATOM 0 HA ILE A 38 -7.867 -14.727 -4.786 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.710 -13.480 -6.542 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -7.570 -12.003 -6.575 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -7.683 -12.960 -8.038 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -6.520 -15.047 -8.258 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.882 -15.902 -6.834 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.640 -15.761 -7.073 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -9.878 -12.704 -6.987 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.376 -14.411 -6.975 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.261 -13.439 -5.488 1.00 0.00 H new