USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0248 K(o=-0.025,f=-0.99) USER MOD Single : A 12 ASN : amide:sc= -0.383 X(o=-0.38,f=-0.36) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 28 MET CE :methyl 175:sc= -6.49! (180deg=-6.92!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -7.921 7.892 -2.294 1.00 0.00 N ATOM 59 CA CYS A 5 -8.593 7.294 -1.146 1.00 0.00 C ATOM 60 C CYS A 5 -10.084 7.108 -1.418 1.00 0.00 C ATOM 61 O CYS A 5 -10.888 7.039 -0.488 1.00 0.00 O ATOM 62 CB CYS A 5 -8.397 8.163 0.096 1.00 0.00 C ATOM 63 SG CYS A 5 -6.911 7.749 1.066 1.00 0.00 S ATOM 0 HA CYS A 5 -8.150 6.314 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.339 9.208 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.274 8.067 0.736 1.00 0.00 H new ATOM 68 N ILE A 6 -10.446 7.026 -2.694 1.00 0.00 N ATOM 69 CA ILE A 6 -11.841 6.847 -3.082 1.00 0.00 C ATOM 70 C ILE A 6 -12.034 5.535 -3.835 1.00 0.00 C ATOM 71 O ILE A 6 -13.054 4.863 -3.681 1.00 0.00 O ATOM 72 CB ILE A 6 -12.334 8.009 -3.964 1.00 0.00 C ATOM 73 CG1 ILE A 6 -11.948 9.352 -3.339 1.00 0.00 C ATOM 74 CG2 ILE A 6 -13.840 7.923 -4.160 1.00 0.00 C ATOM 75 CD1 ILE A 6 -12.584 9.595 -1.989 1.00 0.00 C ATOM 0 H ILE A 6 -9.794 7.081 -3.476 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.426 6.828 -2.163 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.855 7.933 -4.940 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.864 9.397 -3.234 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.236 10.155 -4.017 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -14.173 8.751 -4.785 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.091 6.979 -4.644 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.337 7.977 -3.191 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.266 10.565 -1.606 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.669 9.583 -2.091 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.276 8.813 -1.295 1.00 0.00 H new ATOM 87 N SER A 7 -11.045 5.176 -4.647 1.00 0.00 N ATOM 88 CA SER A 7 -11.101 3.942 -5.423 1.00 0.00 C ATOM 89 C SER A 7 -10.174 2.877 -4.839 1.00 0.00 C ATOM 90 O SER A 7 -10.194 1.723 -5.269 1.00 0.00 O ATOM 91 CB SER A 7 -10.725 4.216 -6.880 1.00 0.00 C ATOM 92 OG SER A 7 -11.572 5.198 -7.450 1.00 0.00 O ATOM 0 H SER A 7 -10.195 5.722 -4.785 1.00 0.00 H new ATOM 0 HA SER A 7 -12.123 3.566 -5.379 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.689 4.549 -6.935 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.794 3.293 -7.456 1.00 0.00 H new ATOM 0 HG SER A 7 -11.310 5.356 -8.381 1.00 0.00 H new ATOM 98 N ASN A 8 -9.362 3.268 -3.857 1.00 0.00 N ATOM 99 CA ASN A 8 -8.432 2.345 -3.219 1.00 0.00 C ATOM 100 C ASN A 8 -7.416 1.806 -4.225 1.00 0.00 C ATOM 101 O ASN A 8 -7.658 0.790 -4.878 1.00 0.00 O ATOM 102 CB ASN A 8 -9.194 1.183 -2.575 1.00 0.00 C ATOM 103 CG ASN A 8 -9.717 1.531 -1.196 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.725 2.222 -1.057 1.00 0.00 O ATOM 105 ND2 ASN A 8 -9.032 1.049 -0.165 1.00 0.00 N ATOM 0 H ASN A 8 -9.332 4.218 -3.488 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.893 2.892 -2.446 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.028 0.899 -3.216 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.537 0.316 -2.504 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.337 1.248 0.788 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.201 0.480 -0.326 1.00 0.00 H new ATOM 112 N PRO A 9 -6.260 2.479 -4.362 1.00 0.00 N ATOM 113 CA PRO A 9 -5.207 2.057 -5.292 1.00 0.00 C ATOM 114 C PRO A 9 -4.591 0.719 -4.898 1.00 0.00 C ATOM 115 O PRO A 9 -3.965 0.048 -5.719 1.00 0.00 O ATOM 116 CB PRO A 9 -4.164 3.173 -5.190 1.00 0.00 C ATOM 117 CG PRO A 9 -4.407 3.804 -3.865 1.00 0.00 C ATOM 118 CD PRO A 9 -5.884 3.697 -3.621 1.00 0.00 C ATOM 0 HA PRO A 9 -5.593 1.911 -6.301 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.152 2.775 -5.258 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.278 3.895 -5.998 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.844 3.296 -3.082 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.086 4.846 -3.864 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.111 3.608 -2.559 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.418 4.573 -3.989 1.00 0.00 H new ATOM 126 N CYS A 10 -4.772 0.333 -3.637 1.00 0.00 N ATOM 127 CA CYS A 10 -4.233 -0.928 -3.140 1.00 0.00 C ATOM 128 C CYS A 10 -4.754 -2.102 -3.967 1.00 0.00 C ATOM 129 O CYS A 10 -5.361 -1.909 -5.020 1.00 0.00 O ATOM 130 CB CYS A 10 -4.601 -1.126 -1.666 1.00 0.00 C ATOM 131 SG CYS A 10 -4.336 0.344 -0.620 1.00 0.00 S ATOM 0 H CYS A 10 -5.287 0.875 -2.943 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.147 -0.890 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.649 -1.419 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.014 -1.953 -1.265 1.00 0.00 H new ATOM 136 N GLN A 11 -4.512 -3.315 -3.484 1.00 0.00 N ATOM 137 CA GLN A 11 -4.957 -4.517 -4.180 1.00 0.00 C ATOM 138 C GLN A 11 -6.024 -5.247 -3.376 1.00 0.00 C ATOM 139 O GLN A 11 -7.144 -5.450 -3.844 1.00 0.00 O ATOM 140 CB GLN A 11 -3.774 -5.451 -4.433 1.00 0.00 C ATOM 141 CG GLN A 11 -3.859 -6.195 -5.755 1.00 0.00 C ATOM 142 CD GLN A 11 -4.376 -7.612 -5.593 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.501 -7.827 -5.143 1.00 0.00 O ATOM 144 NE2 GLN A 11 -3.552 -8.588 -5.960 1.00 0.00 N ATOM 0 H GLN A 11 -4.010 -3.493 -2.614 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.387 -4.214 -5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.852 -4.870 -4.411 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.714 -6.176 -3.621 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.513 -5.649 -6.434 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.872 -6.223 -6.217 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.628 -8.364 -6.328 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.844 -9.561 -5.874 1.00 0.00 H new ATOM 153 N ASN A 12 -5.662 -5.639 -2.163 1.00 0.00 N ATOM 154 CA ASN A 12 -6.577 -6.351 -1.280 1.00 0.00 C ATOM 155 C ASN A 12 -7.367 -5.361 -0.420 1.00 0.00 C ATOM 156 O ASN A 12 -7.683 -4.260 -0.869 1.00 0.00 O ATOM 157 CB ASN A 12 -5.796 -7.335 -0.402 1.00 0.00 C ATOM 158 CG ASN A 12 -4.780 -8.137 -1.192 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.006 -8.473 -2.355 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.654 -8.451 -0.563 1.00 0.00 N ATOM 0 H ASN A 12 -4.737 -5.475 -1.766 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.287 -6.915 -1.884 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -5.285 -6.785 0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.494 -8.017 0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.935 -8.991 -1.044 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.508 -8.152 0.401 1.00 0.00 H new ATOM 167 N ASP A 13 -7.685 -5.751 0.813 1.00 0.00 N ATOM 168 CA ASP A 13 -8.437 -4.886 1.714 1.00 0.00 C ATOM 169 C ASP A 13 -7.498 -4.008 2.538 1.00 0.00 C ATOM 170 O ASP A 13 -7.633 -3.911 3.758 1.00 0.00 O ATOM 171 CB ASP A 13 -9.320 -5.723 2.641 1.00 0.00 C ATOM 172 CG ASP A 13 -10.440 -6.423 1.898 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.186 -7.496 1.312 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.574 -5.898 1.902 1.00 0.00 O ATOM 0 H ASP A 13 -7.434 -6.657 1.208 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.071 -4.238 1.109 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.706 -6.466 3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.745 -5.080 3.411 1.00 0.00 H new ATOM 179 N ALA A 14 -6.547 -3.370 1.864 1.00 0.00 N ATOM 180 CA ALA A 14 -5.587 -2.501 2.532 1.00 0.00 C ATOM 181 C ALA A 14 -6.186 -1.123 2.797 1.00 0.00 C ATOM 182 O ALA A 14 -7.317 -0.841 2.401 1.00 0.00 O ATOM 183 CB ALA A 14 -4.321 -2.377 1.698 1.00 0.00 C ATOM 0 H ALA A 14 -6.421 -3.439 0.854 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.334 -2.949 3.493 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.612 -1.725 2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.876 -3.363 1.564 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.567 -1.954 0.724 1.00 0.00 H new ATOM 189 N THR A 15 -5.419 -0.269 3.467 1.00 0.00 N ATOM 190 CA THR A 15 -5.872 1.080 3.785 1.00 0.00 C ATOM 191 C THR A 15 -4.990 2.123 3.106 1.00 0.00 C ATOM 192 O THR A 15 -3.778 1.945 2.994 1.00 0.00 O ATOM 193 CB THR A 15 -5.868 1.299 5.298 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.221 0.107 5.978 1.00 0.00 O ATOM 195 CG2 THR A 15 -6.822 2.384 5.749 1.00 0.00 C ATOM 0 H THR A 15 -4.480 -0.488 3.800 1.00 0.00 H new ATOM 0 HA THR A 15 -6.890 1.192 3.412 1.00 0.00 H new ATOM 0 HB THR A 15 -4.851 1.607 5.542 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.211 0.267 6.945 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.769 2.487 6.833 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.546 3.329 5.280 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.839 2.118 5.459 1.00 0.00 H new ATOM 203 N CYS A 16 -5.606 3.210 2.654 1.00 0.00 N ATOM 204 CA CYS A 16 -4.874 4.280 1.986 1.00 0.00 C ATOM 205 C CYS A 16 -4.390 5.319 2.992 1.00 0.00 C ATOM 206 O CYS A 16 -5.138 5.741 3.873 1.00 0.00 O ATOM 207 CB CYS A 16 -5.756 4.947 0.928 1.00 0.00 C ATOM 208 SG CYS A 16 -7.207 5.815 1.607 1.00 0.00 S ATOM 0 H CYS A 16 -6.609 3.373 2.738 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.004 3.841 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.153 5.658 0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.097 4.188 0.224 1.00 0.00 H new ATOM 213 N LEU A 17 -3.132 5.726 2.852 1.00 0.00 N ATOM 214 CA LEU A 17 -2.544 6.715 3.749 1.00 0.00 C ATOM 215 C LEU A 17 -1.993 7.902 2.965 1.00 0.00 C ATOM 216 O LEU A 17 -0.812 7.937 2.621 1.00 0.00 O ATOM 217 CB LEU A 17 -1.432 6.077 4.585 1.00 0.00 C ATOM 218 CG LEU A 17 -1.369 6.539 6.041 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.242 8.052 6.115 1.00 0.00 C ATOM 220 CD2 LEU A 17 -2.599 6.067 6.801 1.00 0.00 C ATOM 0 H LEU A 17 -2.501 5.386 2.126 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.327 7.077 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.562 4.995 4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.474 6.290 4.111 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.487 6.098 6.506 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.199 8.363 7.159 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.332 8.366 5.605 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.105 8.513 5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.539 6.404 7.836 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.494 6.480 6.336 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.646 4.978 6.776 1.00 0.00 H new ATOM 232 N ASP A 18 -2.858 8.872 2.685 1.00 0.00 N ATOM 233 CA ASP A 18 -2.459 10.062 1.940 1.00 0.00 C ATOM 234 C ASP A 18 -2.656 11.319 2.782 1.00 0.00 C ATOM 235 O ASP A 18 -3.456 11.332 3.717 1.00 0.00 O ATOM 236 CB ASP A 18 -3.264 10.170 0.644 1.00 0.00 C ATOM 237 CG ASP A 18 -2.549 10.985 -0.416 1.00 0.00 C ATOM 238 OD1 ASP A 18 -1.465 10.556 -0.864 1.00 0.00 O ATOM 239 OD2 ASP A 18 -3.073 12.053 -0.796 1.00 0.00 O ATOM 0 H ASP A 18 -3.839 8.858 2.962 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.401 9.972 1.695 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.461 9.170 0.258 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.231 10.625 0.857 1.00 0.00 H new ATOM 244 N GLN A 19 -1.921 12.373 2.443 1.00 0.00 N ATOM 245 CA GLN A 19 -2.017 13.635 3.168 1.00 0.00 C ATOM 246 C GLN A 19 -1.759 14.819 2.241 1.00 0.00 C ATOM 247 O GLN A 19 -2.662 15.607 1.959 1.00 0.00 O ATOM 248 CB GLN A 19 -1.023 13.653 4.334 1.00 0.00 C ATOM 249 CG GLN A 19 -1.689 13.710 5.699 1.00 0.00 C ATOM 250 CD GLN A 19 -1.756 12.354 6.372 1.00 0.00 C ATOM 251 OE1 GLN A 19 -0.737 11.690 6.561 1.00 0.00 O ATOM 252 NE2 GLN A 19 -2.961 11.935 6.738 1.00 0.00 N ATOM 0 H GLN A 19 -1.253 12.379 1.672 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.029 13.724 3.562 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.397 12.762 4.281 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.363 14.513 4.225 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.140 14.402 6.338 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.698 14.108 5.591 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.779 12.518 6.562 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.069 11.030 7.196 1.00 0.00 H new ATOM 261 N ILE A 20 -0.521 14.940 1.772 1.00 0.00 N ATOM 262 CA ILE A 20 -0.148 16.030 0.879 1.00 0.00 C ATOM 263 C ILE A 20 0.700 15.526 -0.287 1.00 0.00 C ATOM 264 O ILE A 20 0.469 15.896 -1.439 1.00 0.00 O ATOM 265 CB ILE A 20 0.626 17.133 1.631 1.00 0.00 C ATOM 266 CG1 ILE A 20 0.910 18.315 0.701 1.00 0.00 C ATOM 267 CG2 ILE A 20 1.921 16.578 2.205 1.00 0.00 C ATOM 268 CD1 ILE A 20 0.885 19.655 1.401 1.00 0.00 C ATOM 0 H ILE A 20 0.239 14.298 1.995 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.075 16.450 0.489 1.00 0.00 H new ATOM 0 HB ILE A 20 0.010 17.487 2.457 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.886 18.175 0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.173 18.320 -0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.454 17.369 2.732 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.694 15.769 2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.544 16.197 1.396 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.094 20.446 0.681 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.099 19.817 1.842 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.641 19.670 2.186 1.00 0.00 H new ATOM 280 N GLY A 21 1.680 14.684 0.018 1.00 0.00 N ATOM 281 CA GLY A 21 2.545 14.148 -1.018 1.00 0.00 C ATOM 282 C GLY A 21 3.168 12.823 -0.629 1.00 0.00 C ATOM 283 O GLY A 21 4.321 12.550 -0.960 1.00 0.00 O ATOM 0 H GLY A 21 1.892 14.363 0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.971 14.020 -1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.335 14.867 -1.235 1.00 0.00 H new ATOM 287 N GLU A 22 2.403 11.997 0.078 1.00 0.00 N ATOM 288 CA GLU A 22 2.887 10.692 0.514 1.00 0.00 C ATOM 289 C GLU A 22 1.739 9.694 0.612 1.00 0.00 C ATOM 290 O GLU A 22 0.815 9.872 1.406 1.00 0.00 O ATOM 291 CB GLU A 22 3.593 10.812 1.864 1.00 0.00 C ATOM 292 CG GLU A 22 4.169 9.499 2.369 1.00 0.00 C ATOM 293 CD GLU A 22 3.827 9.230 3.822 1.00 0.00 C ATOM 294 OE1 GLU A 22 2.644 8.954 4.112 1.00 0.00 O ATOM 295 OE2 GLU A 22 4.743 9.297 4.669 1.00 0.00 O ATOM 0 H GLU A 22 1.446 12.208 0.361 1.00 0.00 H new ATOM 0 HA GLU A 22 3.599 10.328 -0.227 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.397 11.543 1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.888 11.197 2.600 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.793 8.681 1.754 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.253 9.513 2.252 1.00 0.00 H new ATOM 302 N PHE A 23 1.802 8.644 -0.201 1.00 0.00 N ATOM 303 CA PHE A 23 0.765 7.619 -0.203 1.00 0.00 C ATOM 304 C PHE A 23 1.347 6.248 0.125 1.00 0.00 C ATOM 305 O PHE A 23 2.405 5.872 -0.381 1.00 0.00 O ATOM 306 CB PHE A 23 0.065 7.575 -1.563 1.00 0.00 C ATOM 307 CG PHE A 23 -1.216 6.793 -1.549 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.198 5.408 -1.589 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.440 7.441 -1.491 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.375 4.685 -1.572 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.619 6.724 -1.473 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.586 5.343 -1.513 1.00 0.00 C ATOM 0 H PHE A 23 2.559 8.481 -0.865 1.00 0.00 H new ATOM 0 HA PHE A 23 0.037 7.876 0.567 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.144 8.594 -1.889 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.741 7.137 -2.297 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.253 4.888 -1.634 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.471 8.520 -1.460 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.347 3.606 -1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.566 7.241 -1.428 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.507 4.780 -1.498 1.00 0.00 H new ATOM 322 N GLN A 24 0.646 5.504 0.976 1.00 0.00 N ATOM 323 CA GLN A 24 1.090 4.174 1.374 1.00 0.00 C ATOM 324 C GLN A 24 -0.104 3.280 1.698 1.00 0.00 C ATOM 325 O GLN A 24 -1.010 3.678 2.431 1.00 0.00 O ATOM 326 CB GLN A 24 2.021 4.264 2.586 1.00 0.00 C ATOM 327 CG GLN A 24 3.494 4.299 2.217 1.00 0.00 C ATOM 328 CD GLN A 24 4.398 4.362 3.432 1.00 0.00 C ATOM 329 OE1 GLN A 24 4.244 3.587 4.376 1.00 0.00 O ATOM 330 NE2 GLN A 24 5.349 5.290 3.415 1.00 0.00 N ATOM 0 H GLN A 24 -0.232 5.801 1.403 1.00 0.00 H new ATOM 0 HA GLN A 24 1.636 3.734 0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.776 5.160 3.157 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.838 3.410 3.239 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.739 3.413 1.632 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.685 5.164 1.581 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.441 5.912 2.612 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.987 5.381 4.205 1.00 0.00 H new ATOM 339 N CYS A 25 -0.099 2.070 1.147 1.00 0.00 N ATOM 340 CA CYS A 25 -1.183 1.121 1.375 1.00 0.00 C ATOM 341 C CYS A 25 -0.891 0.238 2.585 1.00 0.00 C ATOM 342 O CYS A 25 0.132 -0.445 2.635 1.00 0.00 O ATOM 343 CB CYS A 25 -1.395 0.246 0.137 1.00 0.00 C ATOM 344 SG CYS A 25 -2.478 0.985 -1.129 1.00 0.00 S ATOM 0 H CYS A 25 0.644 1.724 0.540 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.091 1.691 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.425 0.031 -0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.820 -0.708 0.449 1.00 0.00 H new ATOM 349 N ILE A 26 -1.800 0.251 3.556 1.00 0.00 N ATOM 350 CA ILE A 26 -1.642 -0.559 4.759 1.00 0.00 C ATOM 351 C ILE A 26 -2.272 -1.932 4.564 1.00 0.00 C ATOM 352 O ILE A 26 -3.457 -2.040 4.251 1.00 0.00 O ATOM 353 CB ILE A 26 -2.277 0.120 5.986 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.811 1.572 6.093 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.929 -0.650 7.252 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.320 1.714 6.314 1.00 0.00 C ATOM 0 H ILE A 26 -2.651 0.812 3.533 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.572 -0.668 4.937 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.360 0.117 5.866 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.087 2.102 5.181 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.340 2.055 6.915 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.384 -0.160 8.113 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.307 -1.669 7.173 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.847 -0.673 7.378 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.061 2.771 6.380 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.040 1.213 7.241 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.216 1.261 5.480 1.00 0.00 H new ATOM 368 N CYS A 27 -1.472 -2.977 4.734 1.00 0.00 N ATOM 369 CA CYS A 27 -1.954 -4.342 4.555 1.00 0.00 C ATOM 370 C CYS A 27 -1.659 -5.207 5.779 1.00 0.00 C ATOM 371 O CYS A 27 -1.298 -4.699 6.841 1.00 0.00 O ATOM 372 CB CYS A 27 -1.312 -4.954 3.309 1.00 0.00 C ATOM 373 SG CYS A 27 0.501 -4.800 3.262 1.00 0.00 S ATOM 0 H CYS A 27 -0.488 -2.907 4.995 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.036 -4.307 4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.579 -6.010 3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.731 -4.475 2.424 1.00 0.00 H new ATOM 378 N MET A 28 -1.829 -6.517 5.622 1.00 0.00 N ATOM 379 CA MET A 28 -1.596 -7.465 6.708 1.00 0.00 C ATOM 380 C MET A 28 -0.146 -7.948 6.722 1.00 0.00 C ATOM 381 O MET A 28 0.378 -8.365 5.691 1.00 0.00 O ATOM 382 CB MET A 28 -2.525 -8.672 6.550 1.00 0.00 C ATOM 383 CG MET A 28 -3.805 -8.577 7.360 1.00 0.00 C ATOM 384 SD MET A 28 -3.510 -8.506 9.140 1.00 0.00 S ATOM 385 CE MET A 28 -2.183 -9.699 9.328 1.00 0.00 C ATOM 0 H MET A 28 -2.129 -6.948 4.748 1.00 0.00 H new ATOM 0 HA MET A 28 -1.801 -6.954 7.649 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.781 -8.784 5.497 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.987 -9.573 6.845 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.358 -7.689 7.053 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.435 -9.438 7.136 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.836 -9.697 10.361 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.548 -10.693 9.069 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.358 -9.432 8.668 1.00 0.00 H new ATOM 395 N PRO A 29 0.519 -7.914 7.895 1.00 0.00 N ATOM 396 CA PRO A 29 1.902 -8.369 8.048 1.00 0.00 C ATOM 397 C PRO A 29 2.200 -9.613 7.214 1.00 0.00 C ATOM 398 O PRO A 29 1.987 -10.739 7.662 1.00 0.00 O ATOM 399 CB PRO A 29 2.009 -8.692 9.550 1.00 0.00 C ATOM 400 CG PRO A 29 0.670 -8.375 10.144 1.00 0.00 C ATOM 401 CD PRO A 29 -0.010 -7.451 9.179 1.00 0.00 C ATOM 0 HA PRO A 29 2.616 -7.620 7.707 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.265 -9.740 9.705 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.793 -8.099 10.020 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.085 -9.283 10.291 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.780 -7.905 11.121 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.096 -7.536 9.228 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.237 -6.407 9.370 1.00 0.00 H new ATOM 409 N GLY A 30 2.685 -9.397 5.996 1.00 0.00 N ATOM 410 CA GLY A 30 2.994 -10.505 5.110 1.00 0.00 C ATOM 411 C GLY A 30 2.721 -10.174 3.655 1.00 0.00 C ATOM 412 O GLY A 30 3.217 -10.850 2.753 1.00 0.00 O ATOM 0 H GLY A 30 2.870 -8.473 5.606 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.042 -10.779 5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.403 -11.374 5.399 1.00 0.00 H new ATOM 416 N TYR A 31 1.933 -9.126 3.424 1.00 0.00 N ATOM 417 CA TYR A 31 1.597 -8.701 2.071 1.00 0.00 C ATOM 418 C TYR A 31 2.624 -7.693 1.560 1.00 0.00 C ATOM 419 O TYR A 31 2.676 -6.556 2.028 1.00 0.00 O ATOM 420 CB TYR A 31 0.197 -8.082 2.043 1.00 0.00 C ATOM 421 CG TYR A 31 -0.922 -9.095 2.169 1.00 0.00 C ATOM 422 CD1 TYR A 31 -1.333 -9.842 1.073 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.566 -9.303 3.384 1.00 0.00 C ATOM 424 CE1 TYR A 31 -2.352 -10.768 1.182 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.587 -10.229 3.499 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.975 -10.957 2.397 1.00 0.00 C ATOM 427 OH TYR A 31 -3.991 -11.879 2.508 1.00 0.00 O ATOM 0 H TYR A 31 1.515 -8.556 4.159 1.00 0.00 H new ATOM 0 HA TYR A 31 1.610 -9.575 1.420 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.113 -7.359 2.855 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.072 -7.531 1.111 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.848 -9.696 0.119 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.264 -8.733 4.250 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.659 -11.341 0.320 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.078 -10.380 4.449 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.323 -11.891 3.430 1.00 0.00 H new ATOM 437 N GLU A 32 3.447 -8.119 0.606 1.00 0.00 N ATOM 438 CA GLU A 32 4.480 -7.253 0.044 1.00 0.00 C ATOM 439 C GLU A 32 4.096 -6.765 -1.351 1.00 0.00 C ATOM 440 O GLU A 32 3.001 -7.045 -1.839 1.00 0.00 O ATOM 441 CB GLU A 32 5.818 -7.994 -0.011 1.00 0.00 C ATOM 442 CG GLU A 32 6.840 -7.480 0.990 1.00 0.00 C ATOM 443 CD GLU A 32 8.261 -7.564 0.468 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.677 -6.649 -0.274 1.00 0.00 O ATOM 445 OE2 GLU A 32 8.959 -8.546 0.801 1.00 0.00 O ATOM 0 H GLU A 32 3.419 -9.057 0.206 1.00 0.00 H new ATOM 0 HA GLU A 32 4.577 -6.383 0.693 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.644 -9.054 0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.231 -7.907 -1.016 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.609 -6.444 1.240 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.761 -8.056 1.912 1.00 0.00 H new ATOM 452 N GLY A 33 5.007 -6.031 -1.983 1.00 0.00 N ATOM 453 CA GLY A 33 4.751 -5.511 -3.314 1.00 0.00 C ATOM 454 C GLY A 33 4.738 -3.995 -3.350 1.00 0.00 C ATOM 455 O GLY A 33 5.266 -3.343 -2.450 1.00 0.00 O ATOM 0 H GLY A 33 5.919 -5.787 -1.596 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.514 -5.881 -3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.793 -5.888 -3.670 1.00 0.00 H new ATOM 459 N VAL A 34 4.128 -3.432 -4.389 1.00 0.00 N ATOM 460 CA VAL A 34 4.045 -1.983 -4.531 1.00 0.00 C ATOM 461 C VAL A 34 2.787 -1.446 -3.858 1.00 0.00 C ATOM 462 O VAL A 34 2.776 -0.335 -3.331 1.00 0.00 O ATOM 463 CB VAL A 34 4.049 -1.558 -6.013 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.353 -1.966 -6.681 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.856 -2.154 -6.748 1.00 0.00 C ATOM 0 H VAL A 34 3.685 -3.956 -5.143 1.00 0.00 H new ATOM 0 HA VAL A 34 4.926 -1.562 -4.045 1.00 0.00 H new ATOM 0 HB VAL A 34 3.966 -0.472 -6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.338 -1.658 -7.726 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.188 -1.484 -6.173 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.468 -3.048 -6.623 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.879 -1.841 -7.792 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.902 -3.242 -6.694 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.933 -1.806 -6.285 1.00 0.00 H new ATOM 475 N TYR A 35 1.731 -2.253 -3.873 1.00 0.00 N ATOM 476 CA TYR A 35 0.466 -1.874 -3.257 1.00 0.00 C ATOM 477 C TYR A 35 -0.031 -2.976 -2.330 1.00 0.00 C ATOM 478 O TYR A 35 -1.236 -3.162 -2.157 1.00 0.00 O ATOM 479 CB TYR A 35 -0.588 -1.580 -4.327 1.00 0.00 C ATOM 480 CG TYR A 35 -0.627 -0.131 -4.762 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.525 0.896 -3.832 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.769 0.209 -6.101 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.566 2.221 -4.224 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.809 1.531 -6.502 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.708 2.532 -5.559 1.00 0.00 C ATOM 486 OH TYR A 35 -0.748 3.850 -5.953 1.00 0.00 O ATOM 0 H TYR A 35 1.727 -3.176 -4.307 1.00 0.00 H new ATOM 0 HA TYR A 35 0.634 -0.970 -2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.393 -2.206 -5.198 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.569 -1.862 -3.945 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.412 0.655 -2.785 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.850 -0.573 -6.842 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.487 3.008 -3.488 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.919 1.779 -7.548 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.851 3.897 -6.926 1.00 0.00 H new ATOM 496 N CYS A 36 0.908 -3.706 -1.736 1.00 0.00 N ATOM 497 CA CYS A 36 0.570 -4.793 -0.826 1.00 0.00 C ATOM 498 C CYS A 36 -0.237 -5.870 -1.539 1.00 0.00 C ATOM 499 O CYS A 36 -1.464 -5.910 -1.441 1.00 0.00 O ATOM 500 CB CYS A 36 -0.214 -4.255 0.371 1.00 0.00 C ATOM 501 SG CYS A 36 0.832 -3.561 1.690 1.00 0.00 S ATOM 0 H CYS A 36 1.909 -3.564 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 36 1.499 -5.240 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.903 -3.485 0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.819 -5.060 0.787 1.00 0.00 H new ATOM 506 N GLU A 37 0.462 -6.744 -2.254 1.00 0.00 N ATOM 507 CA GLU A 37 -0.184 -7.827 -2.987 1.00 0.00 C ATOM 508 C GLU A 37 0.816 -8.932 -3.310 1.00 0.00 C ATOM 509 O GLU A 37 0.795 -9.506 -4.399 1.00 0.00 O ATOM 510 CB GLU A 37 -0.815 -7.296 -4.277 1.00 0.00 C ATOM 511 CG GLU A 37 0.078 -6.331 -5.044 1.00 0.00 C ATOM 512 CD GLU A 37 0.956 -7.033 -6.060 1.00 0.00 C ATOM 513 OE1 GLU A 37 0.591 -8.147 -6.493 1.00 0.00 O ATOM 514 OE2 GLU A 37 2.011 -6.470 -6.423 1.00 0.00 O ATOM 0 H GLU A 37 1.478 -6.724 -2.342 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.969 -8.244 -2.356 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.063 -8.138 -4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.751 -6.794 -4.033 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.543 -5.594 -5.553 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.707 -5.786 -4.340 1.00 0.00 H new ATOM 521 N ILE A 38 1.694 -9.223 -2.354 1.00 0.00 N ATOM 522 CA ILE A 38 2.705 -10.258 -2.534 1.00 0.00 C ATOM 523 C ILE A 38 2.919 -11.046 -1.247 1.00 0.00 C ATOM 524 O ILE A 38 2.841 -12.275 -1.239 1.00 0.00 O ATOM 525 CB ILE A 38 4.049 -9.653 -2.982 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.832 -8.705 -4.165 1.00 0.00 C ATOM 527 CG2 ILE A 38 5.036 -10.754 -3.344 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.361 -9.404 -5.420 1.00 0.00 C ATOM 0 H ILE A 38 1.725 -8.756 -1.448 1.00 0.00 H new ATOM 0 HA ILE A 38 2.339 -10.930 -3.310 1.00 0.00 H new ATOM 0 HB ILE A 38 4.470 -9.082 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.100 -7.948 -3.884 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.765 -8.183 -4.378 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.980 -10.308 -3.658 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.207 -11.390 -2.475 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.629 -11.354 -4.158 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.228 -8.672 -6.216 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.103 -10.142 -5.726 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.412 -9.903 -5.224 1.00 0.00 H new